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ocaml/test/nucleic.ml

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OCaml
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(* Use floating-point arithmetic *)
external (+) : float -> float -> float = "add_float"
external (-) : float -> float -> float = "sub_float"
external ( * ) : float -> float -> float = "mul_float"
external (/) : float -> float -> float = "div_float"
type intg = int
(* -- MATH UTILITIES --------------------------------------------------------*)
let constant_pi = 3.14159265358979323846
let constant_minus_pi = -3.14159265358979323846
let constant_pi2 = 1.57079632679489661923
let constant_minus_pi2 = -1.57079632679489661923
(* -- POINTS ----------------------------------------------------------------*)
type pt = float * float * float
let
pt_sub ((x1,y1,z1):pt) ((x2,y2,z2):pt)
= (x1 - x2, y1 - y2, z1 - z2)
let
pt_dist ((x1,y1,z1):pt) ((x2,y2,z2):pt)
= let dx = x1 - x2
and dy = y1 - y2
and dz = z1 - z2
in
sqrt ((dx * dx) + (dy * dy) + (dz * dz))
let
pt_phi ((x,y,z):pt)
= let b = atan2 x z
in
atan2 (((cos b) * z + (sin b) * x)) y
let
pt_theta ((x,y,z):pt)
= atan2 x z
(* -- COORDINATE TRANSFORMATIONS --------------------------------------------*)
(*
The notation for the transformations follows "Paul, R.P. (1981) Robot
Manipulators. MIT Press." with the exception that our transformation
matrices don't have the perspective terms and are the transpose of
Paul's one. See also "M\"antyl\"a, M. (1985) An Introduction to
Solid Modeling, Computer Science Press" Appendix A.
The components of a transformation matrix are named like this:
a b c
d e f
g h i
tx ty tz
The components tx, ty, and tz are the translation vector.
*)
type tfo =
float*float*float*float*float*float*float*float*float*float*float*float
let tfo_id = (1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0)
(*
The function "tfo-apply" multiplies a transformation matrix, tfo, by a
point vector, p. The result is a new point.
*)
let
tfo_apply ((a,b,c,d,e,f,g,h,i,tx,ty,tz):tfo) ((x,y,z):pt)
= (
((x * a) + (y * d) + (z * g) + tx)
,
((x * b) + (y * e) + (z * h) + ty)
,
((x * c) + (y * f) + (z * i) + tz)
)
(*
The function "tfo-combine" multiplies two transformation matrices A and B.
The result is a new matrix which cumulates the transformations described
by A and B.
*)
let
tfo_combine
((a_a,a_b,a_c,a_d,a_e,a_f,a_g,a_h,a_i,a_tx,a_ty,a_tz):tfo)
((b_a,b_b,b_c,b_d,b_e,b_f,b_g,b_h,b_i,b_tx,b_ty,b_tz):tfo)
= (
((a_a * b_a) + (a_b * b_d) + (a_c * b_g))
,
((a_a * b_b) + (a_b * b_e) + (a_c * b_h))
,
((a_a * b_c) + (a_b * b_f) + (a_c * b_i))
,
((a_d * b_a) + (a_e * b_d) + (a_f * b_g))
,
((a_d * b_b) + (a_e * b_e) + (a_f * b_h))
,
((a_d * b_c) + (a_e * b_f) + (a_f * b_i))
,
((a_g * b_a) + (a_h * b_d) + (a_i * b_g))
,
((a_g * b_b) + (a_h * b_e) + (a_i * b_h))
,
((a_g * b_c) + (a_h * b_f) + (a_i * b_i))
,
((a_tx * b_a) + (a_ty * b_d) + (a_tz * b_g) + b_tx)
,
((a_tx * b_b) + (a_ty * b_e) + (a_tz * b_h) + b_ty)
,
((a_tx * b_c) + (a_ty * b_f) + (a_tz * b_i) + b_tz)
)
(*
The function "tfo-inv-ortho" computes the inverse of a homogeneous
transformation matrix.
*)
let
tfo_inv_ortho ((a,b,c,d,e,f,g,h,i,tx,ty,tz):tfo)
= (
a,d,g,
b,e,h,
c,f,i,
(-.((a * tx) + (b * ty) + (c * tz)))
,
(-.((d * tx) + (e * ty) + (f * tz)))
,
(-.((g * tx) + (h * ty) + (i * tz)))
)
(*
Given three points p1, p2, and p3, the function "tfo-align" computes
a transformation matrix such that point p1 gets mapped to (0,0,0), p2 gets
mapped to the Y axis and p3 gets mapped to the YZ plane.
*)
let
tfo_align ((x1,y1,z1):pt) ((x2,y2,z2):pt) ((x3,y3,z3):pt)
= let x31 = x3 - x1 in
let y31 = y3 - y1 in
let z31 = z3 - z1 in
let rotpy = pt_sub (x2,y2,z2) (x1,y1,z1) in
let phi = pt_phi rotpy in
let theta = pt_theta rotpy in
let sinp = sin phi in
let sint = sin theta in
let cosp = cos phi in
let cost = cos theta in
let sinpsint = sinp * sint in
let sinpcost = sinp * cost in
let cospsint = cosp * sint in
let cospcost = cosp * cost in
let rotpz = (
((cost * x31) - (sint * z31))
,
((sinpsint * x31) + (cosp * y31) + (sinpcost * z31))
,
((cospsint * x31) + (-.(sinp * y31)) + (cospcost * z31))
) in
let rho = pt_theta rotpz in
let cosr = cos rho in
let sinr = sin rho in
let x = (-.(x1 * cost)) + (z1 * sint) in
let y = ((-.(x1 * sinpsint)) - (y1 * cosp)) - (z1 * sinpcost) in
let z = ((-.(x1 * cospsint) + (y1 * sinp))) - (z1 * cospcost) in
(
((cost * cosr) - (cospsint * sinr))
,
sinpsint
,
((cost * sinr) + (cospsint * cosr))
,
(sinp * sinr)
,
cosp
,
(-.(sinp * cosr))
,
((-.(sint * cosr)) - (cospcost * sinr))
,
sinpcost
,
((-.(sint * sinr) + (cospcost * cosr)))
,
((x * cosr) - (z * sinr))
,
y
,
((x * sinr + (z * cosr)))
)
(* -- NUCLEIC ACID CONFORMATIONS DATA BASE ----------------------------------*)
(*
Numbering of atoms follows the paper:
IUPAC-IUB Joint Commission on Biochemical Nomenclature (JCBN)
(1983) Abbreviations and Symbols for the Description of
Conformations of Polynucleotide Chains. Eur. J. Biochem 131,
9-15.
*)
(* Define remaining atoms for each nucleotide type. *)
type nuc_specific =
A of pt*pt*pt*pt*pt*pt*pt*pt
| C of pt*pt*pt*pt*pt*pt
| G of pt*pt*pt*pt*pt*pt*pt*pt*pt
| U of pt*pt*pt*pt*pt
(*
A n6 n7 n9 c8 h2 h61 h62 h8
C n4 o2 h41 h42 h5 h6
G n2 n7 n9 c8 o6 h1 h21 h22 h8
U o2 o4 h3 h5 h6
*)
(* Define part common to all 4 nucleotide types. *)
type nuc = tfo*tfo*tfo*tfo*
pt*pt*pt*pt*pt*pt*pt*pt*pt*pt*pt*pt*
pt*pt*pt*pt*pt*pt*pt*pt*pt*pt*pt*pt*
pt*nuc_specific
(*
dgf_base_tfo ; defines the standard position for wc and wc_dumas
p_o3'_275_tfo ; defines the standard position for the connect function
p_o3'_180_tfo
p_o3'_60_tfo
p o1p o2p o5' c5' h5' h5'' c4' h4' o4' c1' h1' c2' h2'' o2' h2' c3'
h3' o3' n1 n3 c2 c4 c5 c6
*)
let is_A = function
(dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
c3',h3',o3',n1,n3,c2,c4,c5,c6,A(_,_,_,_,_,_,_,_)) -> true
| _ -> false
let is_C = function
(dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
c3',h3',o3',n1,n3,c2,c4,c5,c6,C(_,_,_,_,_,_)) -> true
| _ -> false
let is_G = function
(dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
c3',h3',o3',n1,n3,c2,c4,c5,c6,G(_,_,_,_,_,_,_,_,_)) -> true
| _ -> false
let
nuc_C1'
(dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
c3',h3',o3',n1,n3,c2,c4,c5,c6,_)
= c1'
let
nuc_C2
(dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
c3',h3',o3',n1,n3,c2,c4,c5,c6,_)
= c2
let
nuc_C3'
(dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
c3',h3',o3',n1,n3,c2,c4,c5,c6,_)
= c3'
let
nuc_C4
(dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
c3',h3',o3',n1,n3,c2,c4,c5,c6,_)
= c4
let
nuc_C4'
(dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
c3',h3',o3',n1,n3,c2,c4,c5,c6,_)
= c4'
let
nuc_N1
(dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
c3',h3',o3',n1,n3,c2,c4,c5,c6,_)
= n1
let
nuc_O3'
(dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
c3',h3',o3',n1,n3,c2,c4,c5,c6,_)
= o3'
let
nuc_P
(dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
c3',h3',o3',n1,n3,c2,c4,c5,c6,_)
= p
let
nuc_dgf_base_tfo
(dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
c3',h3',o3',n1,n3,c2,c4,c5,c6,_)
= dgf_base_tfo
let
nuc_p_o3'_180_tfo
(dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
c3',h3',o3',n1,n3,c2,c4,c5,c6,_)
= p_o3'_180_tfo
let
nuc_p_o3'_275_tfo
(dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
c3',h3',o3',n1,n3,c2,c4,c5,c6,_)
= p_o3'_275_tfo
let
nuc_p_o3'_60_tfo
(dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
c3',h3',o3',n1,n3,c2,c4,c5,c6,_)
= p_o3'_60_tfo
let
rA_N9
(dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
c3',h3',o3',n1,n3,c2,c4,c5,c6,A (n6,n7,n9,c8,h2,h61,h62,h8))
= n9
let
rG_N9
(dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
c3',h3',o3',n1,n3,c2,c4,c5,c6,G (n2,n7,n9,c8,o6,h1,h21,h22,h8))
= n9
(* Database of nucleotide conformations: *)
let rA
= (
( (-0.0018), (-0.8207), (0.5714), (* dgf_base_tfo *)
(0.2679), (-0.5509), (-0.7904),
(0.9634), (0.1517), (0.2209),
(0.0073), (8.4030), (0.6232)),
( (-0.8143), (-0.5091), (-0.2788), (* P_O3'_275_tfo *)
(-0.0433), (-0.4257), (0.9038),
(-0.5788), (0.7480), (0.3246),
(1.5227), (6.9114), (-7.0765)),
( (0.3822), (-0.7477), (0.5430), (* P_O3'_180_tfo *)
(0.4552), (0.6637), (0.5935),
(-0.8042), (0.0203), (0.5941),
(-6.9472), (-4.1186), (-5.9108)),
( (0.5640), (0.8007), (-0.2022), (* P_O3'_60_tfo *)
(-0.8247), (0.5587), (-0.0878),
(0.0426), (0.2162), (0.9754),
(6.2694), (-7.0540), (3.3316)),
( (2.8930), (8.5380), (-3.3280)), (* P *)
( (1.6980), (7.6960), (-3.5570)), (* O1P *)
( (3.2260), (9.5010), (-4.4020)), (* O2P *)
( (4.1590), (7.6040), (-3.0340)), (* O5' *)
( (5.4550), (8.2120), (-2.8810)), (* C5' *)
( (5.4546), (8.8508), (-1.9978)), (* H5' *)
( (5.7588), (8.6625), (-3.8259)), (* H5'' *)
( (6.4970), (7.1480), (-2.5980)), (* C4' *)
( (7.4896), (7.5919), (-2.5214)), (* H4' *)
( (6.1630), (6.4860), (-1.3440)), (* O4' *)
( (6.5400), (5.1200), (-1.4190)), (* C1' *)
( (7.2763), (4.9681), (-0.6297)), (* H1' *)
( (7.1940), (4.8830), (-2.7770)), (* C2' *)
( (6.8667), (3.9183), (-3.1647)), (* H2'' *)
( (8.5860), (5.0910), (-2.6140)), (* O2' *)
( (8.9510), (4.7626), (-1.7890)), (* H2' *)
( (6.5720), (6.0040), (-3.6090)), (* C3' *)
( (5.5636), (5.7066), (-3.8966)), (* H3' *)
( (7.3801), (6.3562), (-4.7350)), (* O3' *)
( (4.7150), (0.4910), (-0.1360)), (* N1 *)
( (6.3490), (2.1730), (-0.6020)), (* N3 *)
( (5.9530), (0.9650), (-0.2670)), (* C2 *)
( (5.2900), (2.9790), (-0.8260)), (* C4 *)
( (3.9720), (2.6390), (-0.7330)), (* C5 *)
( (3.6770), (1.3160), (-0.3660)), (* C6 *)
(A (
( (2.4280), (0.8450), (-0.2360)), (* N6 *)
( (3.1660), (3.7290), (-1.0360)), (* N7 *)
( (5.3170), (4.2990), (-1.1930)), (* N9 *)
( (4.0100), (4.6780), (-1.2990)), (* C8 *)
( (6.6890), (0.1903), (-0.0518)), (* H2 *)
( (1.6470), (1.4460), (-0.4040)), (* H61 *)
( (2.2780), (-0.1080), (-0.0280)), (* H62 *)
( (3.4421), (5.5744), (-1.5482))) (* H8 *)
)
)
let rA01
= (
( (-0.0043), (-0.8175), (0.5759), (* dgf_base_tfo *)
(0.2617), (-0.5567), (-0.7884),
(0.9651), (0.1473), (0.2164),
(0.0359), (8.3929), (0.5532)),
( (-0.8143), (-0.5091), (-0.2788), (* P_O3'_275_tfo *)
(-0.0433), (-0.4257), (0.9038),
(-0.5788), (0.7480), (0.3246),
(1.5227), (6.9114), (-7.0765)),
( (0.3822), (-0.7477), (0.5430), (* P_O3'_180_tfo *)
(0.4552), (0.6637), (0.5935),
(-0.8042), (0.0203), (0.5941),
(-6.9472), (-4.1186), (-5.9108)),
( (0.5640), (0.8007), (-0.2022), (* P_O3'_60_tfo *)
(-0.8247), (0.5587), (-0.0878),
(0.0426), (0.2162), (0.9754),
(6.2694), (-7.0540), (3.3316)),
( (2.8930), (8.5380), (-3.3280)), (* P *)
( (1.6980), (7.6960), (-3.5570)), (* O1P *)
( (3.2260), (9.5010), (-4.4020)), (* O2P *)
( (4.1590), (7.6040), (-3.0340)), (* O5' *)
( (5.4352), (8.2183), (-2.7757)), (* C5' *)
( (5.3830), (8.7883), (-1.8481)), (* H5' *)
( (5.7729), (8.7436), (-3.6691)), (* H5'' *)
( (6.4830), (7.1518), (-2.5252)), (* C4' *)
( (7.4749), (7.5972), (-2.4482)), (* H4' *)
( (6.1626), (6.4620), (-1.2827)), (* O4' *)
( (6.5431), (5.0992), (-1.3905)), (* C1' *)
( (7.2871), (4.9328), (-0.6114)), (* H1' *)
( (7.1852), (4.8935), (-2.7592)), (* C2' *)
( (6.8573), (3.9363), (-3.1645)), (* H2'' *)
( (8.5780), (5.1025), (-2.6046)), (* O2' *)
( (8.9516), (4.7577), (-1.7902)), (* H2' *)
( (6.5522), (6.0300), (-3.5612)), (* C3' *)
( (5.5420), (5.7356), (-3.8459)), (* H3' *)
( (7.3487), (6.4089), (-4.6867)), (* O3' *)
( (4.7442), (0.4514), (-0.1390)), (* N1 *)
( (6.3687), (2.1459), (-0.5926)), (* N3 *)
( (5.9795), (0.9335), (-0.2657)), (* C2 *)
( (5.3052), (2.9471), (-0.8125)), (* C4 *)
( (3.9891), (2.5987), (-0.7230)), (* C5 *)
( (3.7016), (1.2717), (-0.3647)), (* C6 *)
(A (
( (2.4553), (0.7925), (-0.2390)), (* N6 *)
( (3.1770), (3.6859), (-1.0198)), (* N7 *)
( (5.3247), (4.2695), (-1.1710)), (* N9 *)
( (4.0156), (4.6415), (-1.2759)), (* C8 *)
( (6.7198), (0.1618), (-0.0547)), (* H2 *)
( (1.6709), (1.3900), (-0.4039)), (* H61 *)
( (2.3107), (-0.1627), (-0.0373)), (* H62 *)
( (3.4426), (5.5361), (-1.5199))) (* H8 *)
)
)
let rA02
= (
( (0.5566), (0.0449), (0.8296), (* dgf_base_tfo *)
(0.5125), (0.7673), (-0.3854),
(-0.6538), (0.6397), (0.4041),
(-9.1161), (-3.7679), (-2.9968)),
( (-0.8143), (-0.5091), (-0.2788), (* P_O3'_275_tfo *)
(-0.0433), (-0.4257), (0.9038),
(-0.5788), (0.7480), (0.3246),
(1.5227), (6.9114), (-7.0765)),
( (0.3822), (-0.7477), (0.5430), (* P_O3'_180_tfo *)
(0.4552), (0.6637), (0.5935),
(-0.8042), (0.0203), (0.5941),
(-6.9472), (-4.1186), (-5.9108)),
( (0.5640), (0.8007), (-0.2022), (* P_O3'_60_tfo *)
(-0.8247), (0.5587), (-0.0878),
(0.0426), (0.2162), (0.9754),
(6.2694), (-7.0540), (3.3316)),
( (2.8930), (8.5380), (-3.3280)), (* P *)
( (1.6980), (7.6960), (-3.5570)), (* O1P *)
( (3.2260), (9.5010), (-4.4020)), (* O2P *)
( (4.1590), (7.6040), (-3.0340)), (* O5' *)
( (4.5778), (6.6594), (-4.0364)), (* C5' *)
( (4.9220), (7.1963), (-4.9204)), (* H5' *)
( (3.7996), (5.9091), (-4.1764)), (* H5'' *)
( (5.7873), (5.8869), (-3.5482)), (* C4' *)
( (6.0405), (5.0875), (-4.2446)), (* H4' *)
( (6.9135), (6.8036), (-3.4310)), (* O4' *)
( (7.7293), (6.4084), (-2.3392)), (* C1' *)
( (8.7078), (6.1815), (-2.7624)), (* H1' *)
( (7.1305), (5.1418), (-1.7347)), (* C2' *)
( (7.2040), (5.1982), (-0.6486)), (* H2'' *)
( (7.7417), (4.0392), (-2.3813)), (* O2' *)
( (8.6785), (4.1443), (-2.5630)), (* H2' *)
( (5.6666), (5.2728), (-2.1536)), (* C3' *)
( (5.1747), (5.9805), (-1.4863)), (* H3' *)
( (4.9997), (4.0086), (-2.1973)), (* O3' *)
( (10.3245), (8.5459), (1.5467)), (* N1 *)
( (9.8051), (6.9432), (-0.1497)), (* N3 *)
( (10.5175), (7.4328), (0.8408)), (* C2 *)
( (8.7523), (7.7422), (-0.4228)), (* C4 *)
( (8.4257), (8.9060), (0.2099)), (* C5 *)
( (9.2665), (9.3242), (1.2540)), (* C6 *)
(A (
( (9.0664), (10.4462), (1.9610)), (* N6 *)
( (7.2750), (9.4537), (-0.3428)), (* N7 *)
( (7.7962), (7.5519), (-1.3859)), (* N9 *)
( (6.9479), (8.6157), (-1.2771)), (* C8 *)
( (11.4063), (6.9047), (1.1859)), (* H2 *)
( (8.2845), (11.0341), (1.7552)), (* H61 *)
( (9.6584), (10.6647), (2.7198)), (* H62 *)
( (6.0430), (8.9853), (-1.7594))) (* H8 *)
)
)
let rA03
= (
( (-0.5021), (0.0731), (0.8617), (* dgf_base_tfo *)
(-0.8112), (0.3054), (-0.4986),
(-0.2996), (-0.9494), (-0.0940),
(6.4273), (-5.1944), (-3.7807)),
( (-0.8143), (-0.5091), (-0.2788), (* P_O3'_275_tfo *)
(-0.0433), (-0.4257), (0.9038),
(-0.5788), (0.7480), (0.3246),
(1.5227), (6.9114), (-7.0765)),
( (0.3822), (-0.7477), (0.5430), (* P_O3'_180_tfo *)
(0.4552), (0.6637), (0.5935),
(-0.8042), (0.0203), (0.5941),
(-6.9472), (-4.1186), (-5.9108)),
( (0.5640), (0.8007), (-0.2022), (* P_O3'_60_tfo *)
(-0.8247), (0.5587), (-0.0878),
(0.0426), (0.2162), (0.9754),
(6.2694), (-7.0540), (3.3316)),
( (2.8930), (8.5380), (-3.3280)), (* P *)
( (1.6980), (7.6960), (-3.5570)), (* O1P *)
( (3.2260), (9.5010), (-4.4020)), (* O2P *)
( (4.1590), (7.6040), (-3.0340)), (* O5' *)
( (4.1214), (6.7116), (-1.9049)), (* C5' *)
( (3.3465), (5.9610), (-2.0607)), (* H5' *)
( (4.0789), (7.2928), (-0.9837)), (* H5'' *)
( (5.4170), (5.9293), (-1.8186)), (* C4' *)
( (5.4506), (5.3400), (-0.9023)), (* H4' *)
( (5.5067), (5.0417), (-2.9703)), (* O4' *)
( (6.8650), (4.9152), (-3.3612)), (* C1' *)
( (7.1090), (3.8577), (-3.2603)), (* H1' *)
( (7.7152), (5.7282), (-2.3894)), (* C2' *)
( (8.5029), (6.2356), (-2.9463)), (* H2'' *)
( (8.1036), (4.8568), (-1.3419)), (* O2' *)
( (8.3270), (3.9651), (-1.6184)), (* H2' *)
( (6.7003), (6.7565), (-1.8911)), (* C3' *)
( (6.5898), (7.5329), (-2.6482)), (* H3' *)
( (7.0505), (7.2878), (-0.6105)), (* O3' *)
( (9.6740), (4.7656), (-7.6614)), (* N1 *)
( (9.0739), (4.3013), (-5.3941)), (* N3 *)
( (9.8416), (4.2192), (-6.4581)), (* C2 *)
( (7.9885), (5.0632), (-5.6446)), (* C4 *)
( (7.6822), (5.6856), (-6.8194)), (* C5 *)
( (8.5831), (5.5215), (-7.8840)), (* C6 *)
(A (
( (8.4084), (6.0747), (-9.0933)), (* N6 *)
( (6.4857), (6.3816), (-6.7035)), (* N7 *)
( (6.9740), (5.3703), (-4.7760)), (* N9 *)
( (6.1133), (6.1613), (-5.4808)), (* C8 *)
( (10.7627), (3.6375), (-6.4220)), (* H2 *)
( (7.6031), (6.6390), (-9.2733)), (* H61 *)
( (9.1004), (5.9708), (-9.7893)), (* H62 *)
( (5.1705), (6.6830), (-5.3167))) (* H8 *)
)
)
let rA04
= (
( (-0.5426), (-0.8175), (0.1929), (* dgf_base_tfo *)
(0.8304), (-0.5567), (-0.0237),
(0.1267), (0.1473), (0.9809),
(-0.5075), (8.3929), (0.2229)),
( (-0.8143), (-0.5091), (-0.2788), (* P_O3'_275_tfo *)
(-0.0433), (-0.4257), (0.9038),
(-0.5788), (0.7480), (0.3246),
(1.5227), (6.9114), (-7.0765)),
( (0.3822), (-0.7477), (0.5430), (* P_O3'_180_tfo *)
(0.4552), (0.6637), (0.5935),
(-0.8042), (0.0203), (0.5941),
(-6.9472), (-4.1186), (-5.9108)),
( (0.5640), (0.8007), (-0.2022), (* P_O3'_60_tfo *)
(-0.8247), (0.5587), (-0.0878),
(0.0426), (0.2162), (0.9754),
(6.2694), (-7.0540), (3.3316)),
( (2.8930), (8.5380), (-3.3280)), (* P *)
( (1.6980), (7.6960), (-3.5570)), (* O1P *)
( (3.2260), (9.5010), (-4.4020)), (* O2P *)
( (4.1590), (7.6040), (-3.0340)), (* O5' *)
( (5.4352), (8.2183), (-2.7757)), (* C5' *)
( (5.3830), (8.7883), (-1.8481)), (* H5' *)
( (5.7729), (8.7436), (-3.6691)), (* H5'' *)
( (6.4830), (7.1518), (-2.5252)), (* C4' *)
( (7.4749), (7.5972), (-2.4482)), (* H4' *)
( (6.1626), (6.4620), (-1.2827)), (* O4' *)
( (6.5431), (5.0992), (-1.3905)), (* C1' *)
( (7.2871), (4.9328), (-0.6114)), (* H1' *)
( (7.1852), (4.8935), (-2.7592)), (* C2' *)
( (6.8573), (3.9363), (-3.1645)), (* H2'' *)
( (8.5780), (5.1025), (-2.6046)), (* O2' *)
( (8.9516), (4.7577), (-1.7902)), (* H2' *)
( (6.5522), (6.0300), (-3.5612)), (* C3' *)
( (5.5420), (5.7356), (-3.8459)), (* H3' *)
( (7.3487), (6.4089), (-4.6867)), (* O3' *)
( (3.6343), (2.6680), (2.0783)), (* N1 *)
( (5.4505), (3.9805), (1.2446)), (* N3 *)
( (4.7540), (3.3816), (2.1851)), (* C2 *)
( (4.8805), (3.7951), (0.0354)), (* C4 *)
( (3.7416), (3.0925), (-0.2305)), (* C5 *)
( (3.0873), (2.4980), (0.8606)), (* C6 *)
(A (
( (1.9600), (1.7805), (0.7462)), (* N6 *)
( (3.4605), (3.1184), (-1.5906)), (* N7 *)
( (5.3247), (4.2695), (-1.1710)), (* N9 *)
( (4.4244), (3.8244), (-2.0953)), (* C8 *)
( (5.0814), (3.4352), (3.2234)), (* H2 *)
( (1.5423), (1.6454), (-0.1520)), (* H61 *)
( (1.5716), (1.3398), (1.5392)), (* H62 *)
( (4.2675), (3.8876), (-3.1721))) (* H8 *)
)
)
let rA05
= (
( (-0.5891), (0.0449), (0.8068), (* dgf_base_tfo *)
(0.5375), (0.7673), (0.3498),
(-0.6034), (0.6397), (-0.4762),
(-0.3019), (-3.7679), (-9.5913)),
( (-0.8143), (-0.5091), (-0.2788), (* P_O3'_275_tfo *)
(-0.0433), (-0.4257), (0.9038),
(-0.5788), (0.7480), (0.3246),
(1.5227), (6.9114), (-7.0765)),
( (0.3822), (-0.7477), (0.5430), (* P_O3'_180_tfo *)
(0.4552), (0.6637), (0.5935),
(-0.8042), (0.0203), (0.5941),
(-6.9472), (-4.1186), (-5.9108)),
( (0.5640), (0.8007), (-0.2022), (* P_O3'_60_tfo *)
(-0.8247), (0.5587), (-0.0878),
(0.0426), (0.2162), (0.9754),
(6.2694), (-7.0540), (3.3316)),
( (2.8930), (8.5380), (-3.3280)), (* P *)
( (1.6980), (7.6960), (-3.5570)), (* O1P *)
( (3.2260), (9.5010), (-4.4020)), (* O2P *)
( (4.1590), (7.6040), (-3.0340)), (* O5' *)
( (4.5778), (6.6594), (-4.0364)), (* C5' *)
( (4.9220), (7.1963), (-4.9204)), (* H5' *)
( (3.7996), (5.9091), (-4.1764)), (* H5'' *)
( (5.7873), (5.8869), (-3.5482)), (* C4' *)
( (6.0405), (5.0875), (-4.2446)), (* H4' *)
( (6.9135), (6.8036), (-3.4310)), (* O4' *)
( (7.7293), (6.4084), (-2.3392)), (* C1' *)
( (8.7078), (6.1815), (-2.7624)), (* H1' *)
( (7.1305), (5.1418), (-1.7347)), (* C2' *)
( (7.2040), (5.1982), (-0.6486)), (* H2'' *)
( (7.7417), (4.0392), (-2.3813)), (* O2' *)
( (8.6785), (4.1443), (-2.5630)), (* H2' *)
( (5.6666), (5.2728), (-2.1536)), (* C3' *)
( (5.1747), (5.9805), (-1.4863)), (* H3' *)
( (4.9997), (4.0086), (-2.1973)), (* O3' *)
( (10.2594), (10.6774), (-1.0056)), (* N1 *)
( (9.7528), (8.7080), (-2.2631)), (* N3 *)
( (10.4471), (9.7876), (-1.9791)), (* C2 *)
( (8.7271), (8.5575), (-1.3991)), (* C4 *)
( (8.4100), (9.3803), (-0.3580)), (* C5 *)
( (9.2294), (10.5030), (-0.1574)), (* C6 *)
(A (
( (9.0349), (11.3951), (0.8250)), (* N6 *)
( (7.2891), (8.9068), (0.3121)), (* N7 *)
( (7.7962), (7.5519), (-1.3859)), (* N9 *)
( (6.9702), (7.8292), (-0.3353)), (* C8 *)
( (11.3132), (10.0537), (-2.5851)), (* H2 *)
( (8.2741), (11.2784), (1.4629)), (* H61 *)
( (9.6733), (12.1368), (0.9529)), (* H62 *)
( (6.0888), (7.3990), (0.1403))) (* H8 *)
)
)
let rA06
= (
( (-0.9815), (0.0731), (-0.1772), (* dgf_base_tfo *)
(0.1912), (0.3054), (-0.9328),
(-0.0141), (-0.9494), (-0.3137),
(5.7506), (-5.1944), (4.7470)),
( (-0.8143), (-0.5091), (-0.2788), (* P_O3'_275_tfo *)
(-0.0433), (-0.4257), (0.9038),
(-0.5788), (0.7480), (0.3246),
(1.5227), (6.9114), (-7.0765)),
( (0.3822), (-0.7477), (0.5430), (* P_O3'_180_tfo *)
(0.4552), (0.6637), (0.5935),
(-0.8042), (0.0203), (0.5941),
(-6.9472), (-4.1186), (-5.9108)),
( (0.5640), (0.8007), (-0.2022), (* P_O3'_60_tfo *)
(-0.8247), (0.5587), (-0.0878),
(0.0426), (0.2162), (0.9754),
(6.2694), (-7.0540), (3.3316)),
( (2.8930), (8.5380), (-3.3280)), (* P *)
( (1.6980), (7.6960), (-3.5570)), (* O1P *)
( (3.2260), (9.5010), (-4.4020)), (* O2P *)
( (4.1590), (7.6040), (-3.0340)), (* O5' *)
( (4.1214), (6.7116), (-1.9049)), (* C5' *)
( (3.3465), (5.9610), (-2.0607)), (* H5' *)
( (4.0789), (7.2928), (-0.9837)), (* H5'' *)
( (5.4170), (5.9293), (-1.8186)), (* C4' *)
( (5.4506), (5.3400), (-0.9023)), (* H4' *)
( (5.5067), (5.0417), (-2.9703)), (* O4' *)
( (6.8650), (4.9152), (-3.3612)), (* C1' *)
( (7.1090), (3.8577), (-3.2603)), (* H1' *)
( (7.7152), (5.7282), (-2.3894)), (* C2' *)
( (8.5029), (6.2356), (-2.9463)), (* H2'' *)
( (8.1036), (4.8568), (-1.3419)), (* O2' *)
( (8.3270), (3.9651), (-1.6184)), (* H2' *)
( (6.7003), (6.7565), (-1.8911)), (* C3' *)
( (6.5898), (7.5329), (-2.6482)), (* H3' *)
( (7.0505), (7.2878), (-0.6105)), (* O3' *)
( (6.6624), (3.5061), (-8.2986)), (* N1 *)
( (6.5810), (3.2570), (-5.9221)), (* N3 *)
( (6.5151), (2.8263), (-7.1625)), (* C2 *)
( (6.8364), (4.5817), (-5.8882)), (* C4 *)
( (7.0116), (5.4064), (-6.9609)), (* C5 *)
( (6.9173), (4.8260), (-8.2361)), (* C6 *)
(A (
( (7.0668), (5.5163), (-9.3763)), (* N6 *)
( (7.2573), (6.7070), (-6.5394)), (* N7 *)
( (6.9740), (5.3703), (-4.7760)), (* N9 *)
( (7.2238), (6.6275), (-5.2453)), (* C8 *)
( (6.3146), (1.7741), (-7.3641)), (* H2 *)
( (7.2568), (6.4972), (-9.3456)), (* H61 *)
( (7.0437), (5.0478), (-10.2446)), (* H62 *)
( (7.4108), (7.6227), (-4.8418))) (* H8 *)
)
)
let rA07
= (
( (0.2379), (0.1310), (-0.9624), (* dgf_base_tfo *)
(-0.5876), (-0.7696), (-0.2499),
(-0.7734), (0.6249), (-0.1061),
(30.9870), (-26.9344), (42.6416)),
( (0.7529), (0.1548), (0.6397), (* P_O3'_275_tfo *)
(0.2952), (-0.9481), (-0.1180),
(0.5882), (0.2777), (-0.7595),
(-58.8919), (-11.3095), (6.0866)),
( (-0.0239), (0.9667), (-0.2546), (* P_O3'_180_tfo *)
(0.9731), (-0.0359), (-0.2275),
(-0.2290), (-0.2532), (-0.9399),
(3.5401), (-29.7913), (52.2796)),
( (-0.8912), (-0.4531), (0.0242), (* P_O3'_60_tfo *)
(-0.1183), (0.1805), (-0.9764),
(0.4380), (-0.8730), (-0.2145),
(19.9023), (54.8054), (15.2799)),
( (41.8210), (8.3880), (43.5890)), (* P *)
( (42.5400), (8.0450), (44.8330)), (* O1P *)
( (42.2470), (9.6920), (42.9910)), (* O2P *)
( (40.2550), (8.2030), (43.7340)), (* O5' *)
( (39.3505), (8.4697), (42.6565)), (* C5' *)
( (39.1377), (7.5433), (42.1230)), (* H5' *)
( (39.7203), (9.3119), (42.0717)), (* H5'' *)
( (38.0405), (8.9195), (43.2869)), (* C4' *)
( (37.3687), (9.3036), (42.5193)), (* H4' *)
( (37.4319), (7.8146), (43.9387)), (* O4' *)
( (37.1959), (8.1354), (45.3237)), (* C1' *)
( (36.1788), (8.5202), (45.3970)), (* H1' *)
( (38.1721), (9.2328), (45.6504)), (* C2' *)
( (39.1555), (8.7939), (45.8188)), (* H2'' *)
( (37.7862), (10.0617), (46.7013)), (* O2' *)
( (37.3087), (9.6229), (47.4092)), (* H2' *)
( (38.1844), (10.0268), (44.3367)), (* C3' *)
( (39.1578), (10.5054), (44.2289)), (* H3' *)
( (37.0547), (10.9127), (44.3441)), (* O3' *)
( (34.8811), (4.2072), (47.5784)), (* N1 *)
( (35.1084), (6.1336), (46.1818)), (* N3 *)
( (34.4108), (5.1360), (46.7207)), (* C2 *)
( (36.3908), (6.1224), (46.6053)), (* C4 *)
( (36.9819), (5.2334), (47.4697)), (* C5 *)
( (36.1786), (4.1985), (48.0035)), (* C6 *)
(A (
( (36.6103), (3.2749), (48.8452)), (* N6 *)
( (38.3236), (5.5522), (47.6595)), (* N7 *)
( (37.3887), (7.0024), (46.2437)), (* N9 *)
( (38.5055), (6.6096), (46.9057)), (* C8 *)
( (33.3553), (5.0152), (46.4771)), (* H2 *)
( (37.5730), (3.2804), (49.1507)), (* H61 *)
( (35.9775), (2.5638), (49.1828)), (* H62 *)
( (39.5461), (6.9184), (47.0041))) (* H8 *)
)
)
let rA08
= (
( (0.1084), (-0.0895), (-0.9901), (* dgf_base_tfo *)
(0.9789), (-0.1638), (0.1220),
(-0.1731), (-0.9824), (0.0698),
(-2.9039), (47.2655), (33.0094)),
( (0.7529), (0.1548), (0.6397), (* P_O3'_275_tfo *)
(0.2952), (-0.9481), (-0.1180),
(0.5882), (0.2777), (-0.7595),
(-58.8919), (-11.3095), (6.0866)),
( (-0.0239), (0.9667), (-0.2546), (* P_O3'_180_tfo *)
(0.9731), (-0.0359), (-0.2275),
(-0.2290), (-0.2532), (-0.9399),
(3.5401), (-29.7913), (52.2796)),
( (-0.8912), (-0.4531), (0.0242), (* P_O3'_60_tfo *)
(-0.1183), (0.1805), (-0.9764),
(0.4380), (-0.8730), (-0.2145),
(19.9023), (54.8054), (15.2799)),
( (41.8210), (8.3880), (43.5890)), (* P *)
( (42.5400), (8.0450), (44.8330)), (* O1P *)
( (42.2470), (9.6920), (42.9910)), (* O2P *)
( (40.2550), (8.2030), (43.7340)), (* O5' *)
( (39.4850), (8.9301), (44.6977)), (* C5' *)
( (39.0638), (9.8199), (44.2296)), (* H5' *)
( (40.0757), (9.0713), (45.6029)), (* H5'' *)
( (38.3102), (8.0414), (45.0789)), (* C4' *)
( (37.7842), (8.4637), (45.9351)), (* H4' *)
( (37.4200), (7.9453), (43.9769)), (* O4' *)
( (37.2249), (6.5609), (43.6273)), (* C1' *)
( (36.3360), (6.2168), (44.1561)), (* H1' *)
( (38.4347), (5.8414), (44.1590)), (* C2' *)
( (39.2688), (5.9974), (43.4749)), (* H2'' *)
( (38.2344), (4.4907), (44.4348)), (* O2' *)
( (37.6374), (4.0386), (43.8341)), (* H2' *)
( (38.6926), (6.6079), (45.4637)), (* C3' *)
( (39.7585), (6.5640), (45.6877)), (* H3' *)
( (37.8238), (6.0705), (46.4723)), (* O3' *)
( (33.9162), (6.2598), (39.7758)), (* N1 *)
( (34.6709), (6.5759), (42.0215)), (* N3 *)
( (33.7257), (6.5186), (41.0858)), (* C2 *)
( (35.8935), (6.3324), (41.5018)), (* C4 *)
( (36.2105), (6.0601), (40.1932)), (* C5 *)
( (35.1538), (6.0151), (39.2537)), (* C6 *)
(A (
( (35.3088), (5.7642), (37.9649)), (* N6 *)
( (37.5818), (5.8677), (40.0507)), (* N7 *)
( (37.0932), (6.3197), (42.1810)), (* N9 *)
( (38.0509), (6.0354), (41.2635)), (* C8 *)
( (32.6830), (6.6898), (41.3532)), (* H2 *)
( (36.2305), (5.5855), (37.5925)), (* H61 *)
( (34.5056), (5.7512), (37.3528)), (* H62 *)
( (39.1318), (5.8993), (41.2285))) (* H8 *)
)
)
let rA09
= (
( (0.8467), (0.4166), (-0.3311), (* dgf_base_tfo *)
(-0.3962), (0.9089), (0.1303),
(0.3552), (0.0209), (0.9346),
(-42.7319), (-26.6223), (-29.8163)),
( (0.7529), (0.1548), (0.6397), (* P_O3'_275_tfo *)
(0.2952), (-0.9481), (-0.1180),
(0.5882), (0.2777), (-0.7595),
(-58.8919), (-11.3095), (6.0866)),
( (-0.0239), (0.9667), (-0.2546), (* P_O3'_180_tfo *)
(0.9731), (-0.0359), (-0.2275),
(-0.2290), (-0.2532), (-0.9399),
(3.5401), (-29.7913), (52.2796)),
( (-0.8912), (-0.4531), (0.0242), (* P_O3'_60_tfo *)
(-0.1183), (0.1805), (-0.9764),
(0.4380), (-0.8730), (-0.2145),
(19.9023), (54.8054), (15.2799)),
( (41.8210), (8.3880), (43.5890)), (* P *)
( (42.5400), (8.0450), (44.8330)), (* O1P *)
( (42.2470), (9.6920), (42.9910)), (* O2P *)
( (40.2550), (8.2030), (43.7340)), (* O5' *)
( (39.3505), (8.4697), (42.6565)), (* C5' *)
( (39.1377), (7.5433), (42.1230)), (* H5' *)
( (39.7203), (9.3119), (42.0717)), (* H5'' *)
( (38.0405), (8.9195), (43.2869)), (* C4' *)
( (37.6479), (8.1347), (43.9335)), (* H4' *)
( (38.2691), (10.0933), (44.0524)), (* O4' *)
( (37.3999), (11.1488), (43.5973)), (* C1' *)
( (36.5061), (11.1221), (44.2206)), (* H1' *)
( (37.0364), (10.7838), (42.1836)), (* C2' *)
( (37.8636), (11.0489), (41.5252)), (* H2'' *)
( (35.8275), (11.3133), (41.7379)), (* O2' *)
( (35.6214), (12.1896), (42.0714)), (* H2' *)
( (36.9316), (9.2556), (42.2837)), (* C3' *)
( (37.1778), (8.8260), (41.3127)), (* H3' *)
( (35.6285), (8.9334), (42.7926)), (* O3' *)
( (38.1482), (15.2833), (46.4641)), (* N1 *)
( (37.3641), (13.0968), (45.9007)), (* N3 *)
( (37.5032), (14.1288), (46.7300)), (* C2 *)
( (37.9570), (13.3377), (44.7113)), (* C4 *)
( (38.6397), (14.4660), (44.3267)), (* C5 *)
( (38.7473), (15.5229), (45.2609)), (* C6 *)
(A (
( (39.3720), (16.6649), (45.0297)), (* N6 *)
( (39.1079), (14.3351), (43.0223)), (* N7 *)
( (38.0132), (12.4868), (43.6280)), (* N9 *)
( (38.7058), (13.1402), (42.6620)), (* C8 *)
( (37.0731), (14.0857), (47.7306)), (* H2 *)
( (39.8113), (16.8281), (44.1350)), (* H61 *)
( (39.4100), (17.3741), (45.7478)), (* H62 *)
( (39.0412), (12.9660), (41.6397))) (* H8 *)
)
)
let rA10
= (
( (0.7063), (0.6317), (-0.3196), (* dgf_base_tfo *)
(-0.0403), (-0.4149), (-0.9090),
(-0.7068), (0.6549), (-0.2676),
(6.4402), (-52.1496), (30.8246)),
( (0.7529), (0.1548), (0.6397), (* P_O3'_275_tfo *)
(0.2952), (-0.9481), (-0.1180),
(0.5882), (0.2777), (-0.7595),
(-58.8919), (-11.3095), (6.0866)),
( (-0.0239), (0.9667), (-0.2546), (* P_O3'_180_tfo *)
(0.9731), (-0.0359), (-0.2275),
(-0.2290), (-0.2532), (-0.9399),
(3.5401), (-29.7913), (52.2796)),
( (-0.8912), (-0.4531), (0.0242), (* P_O3'_60_tfo *)
(-0.1183), (0.1805), (-0.9764),
(0.4380), (-0.8730), (-0.2145),
(19.9023), (54.8054), (15.2799)),
( (41.8210), (8.3880), (43.5890)), (* P *)
( (42.5400), (8.0450), (44.8330)), (* O1P *)
( (42.2470), (9.6920), (42.9910)), (* O2P *)
( (40.2550), (8.2030), (43.7340)), (* O5' *)
( (39.4850), (8.9301), (44.6977)), (* C5' *)
( (39.0638), (9.8199), (44.2296)), (* H5' *)
( (40.0757), (9.0713), (45.6029)), (* H5'' *)
( (38.3102), (8.0414), (45.0789)), (* C4' *)
( (37.7099), (7.8166), (44.1973)), (* H4' *)
( (38.8012), (6.8321), (45.6380)), (* O4' *)
( (38.2431), (6.6413), (46.9529)), (* C1' *)
( (37.3505), (6.0262), (46.8385)), (* H1' *)
( (37.8484), (8.0156), (47.4214)), (* C2' *)
( (38.7381), (8.5406), (47.7690)), (* H2'' *)
( (36.8286), (8.0368), (48.3701)), (* O2' *)
( (36.8392), (7.3063), (48.9929)), (* H2' *)
( (37.3576), (8.6512), (46.1132)), (* C3' *)
( (37.5207), (9.7275), (46.1671)), (* H3' *)
( (35.9985), (8.2392), (45.9032)), (* O3' *)
( (39.9117), (2.2278), (48.8527)), (* N1 *)
( (38.6207), (3.6941), (47.4757)), (* N3 *)
( (38.9872), (2.4888), (47.9057)), (* C2 *)
( (39.2961), (4.6720), (48.1174)), (* C4 *)
( (40.2546), (4.5307), (49.0912)), (* C5 *)
( (40.5932), (3.2189), (49.4985)), (* C6 *)
(A (
( (41.4938), (2.9317), (50.4229)), (* N6 *)
( (40.7195), (5.7755), (49.5060)), (* N7 *)
( (39.1730), (6.0305), (47.9170)), (* N9 *)
( (40.0413), (6.6250), (48.7728)), (* C8 *)
( (38.5257), (1.5960), (47.4838)), (* H2 *)
( (41.9907), (3.6753), (50.8921)), (* H61 *)
( (41.6848), (1.9687), (50.6599)), (* H62 *)
( (40.3571), (7.6321), (49.0452))) (* H8 *)
)
)
let rAs = [rA01;rA02;rA03;rA04;rA05;rA06;rA07;rA08;rA09;rA10]
let rC
= (
( (-0.0359), (-0.8071), (0.5894), (* dgf_base_tfo *)
(-0.2669), (0.5761), (0.7726),
(-0.9631), (-0.1296), (-0.2361),
(0.1584), (8.3434), (0.5434)),
( (-0.8313), (-0.4738), (-0.2906), (* P_O3'_275_tfo *)
(0.0649), (0.4366), (-0.8973),
(0.5521), (-0.7648), (-0.3322),
(1.6833), (6.8060), (-7.0011)),
( (0.3445), (-0.7630), (0.5470), (* P_O3'_180_tfo *)
(-0.4628), (-0.6450), (-0.6082),
(0.8168), (-0.0436), (-0.5753),
(-6.8179), (-3.9778), (-5.9887)),
( (0.5855), (0.7931), (-0.1682), (* P_O3'_60_tfo *)
(0.8103), (-0.5790), (0.0906),
(-0.0255), (-0.1894), (-0.9816),
(6.1203), (-7.1051), (3.1984)),
( (2.6760), (-8.4960), (3.2880)), (* P *)
( (1.4950), (-7.6230), (3.4770)), (* O1P *)
( (2.9490), (-9.4640), (4.3740)), (* O2P *)
( (3.9730), (-7.5950), (3.0340)), (* O5' *)
( (5.2430), (-8.2420), (2.8260)), (* C5' *)
( (5.1974), (-8.8497), (1.9223)), (* H5' *)
( (5.5548), (-8.7348), (3.7469)), (* H5'' *)
( (6.3140), (-7.2060), (2.5510)), (* C4' *)
( (7.2954), (-7.6762), (2.4898)), (* H4' *)
( (6.0140), (-6.5420), (1.2890)), (* O4' *)
( (6.4190), (-5.1840), (1.3620)), (* C1' *)
( (7.1608), (-5.0495), (0.5747)), (* H1' *)
( (7.0760), (-4.9560), (2.7270)), (* C2' *)
( (6.7770), (-3.9803), (3.1099)), (* H2'' *)
( (8.4500), (-5.1930), (2.5810)), (* O2' *)
( (8.8309), (-4.8755), (1.7590)), (* H2' *)
( (6.4060), (-6.0590), (3.5580)), (* C3' *)
( (5.4021), (-5.7313), (3.8281)), (* H3' *)
( (7.1570), (-6.4240), (4.7070)), (* O3' *)
( (5.2170), (-4.3260), (1.1690)), (* N1 *)
( (4.2960), (-2.2560), (0.6290)), (* N3 *)
( (5.4330), (-3.0200), (0.7990)), (* C2 *)
( (2.9930), (-2.6780), (0.7940)), (* C4 *)
( (2.8670), (-4.0630), (1.1830)), (* C5 *)
( (3.9570), (-4.8300), (1.3550)), (* C6 *)
(C (
( (2.0187), (-1.8047), (0.5874)), (* N4 *)
( (6.5470), (-2.5560), (0.6290)), (* O2 *)
( (1.0684), (-2.1236), (0.7109)), (* H41 *)
( (2.2344), (-0.8560), (0.3162)), (* H42 *)
( (1.8797), (-4.4972), (1.3404)), (* H5 *)
( (3.8479), (-5.8742), (1.6480))) (* H6 *)
)
)
let rC01
= (
( (-0.0137), (-0.8012), (0.5983), (* dgf_base_tfo *)
(-0.2523), (0.5817), (0.7733),
(-0.9675), (-0.1404), (-0.2101),
(0.2031), (8.3874), (0.4228)),
( (-0.8313), (-0.4738), (-0.2906), (* P_O3'_275_tfo *)
(0.0649), (0.4366), (-0.8973),
(0.5521), (-0.7648), (-0.3322),
(1.6833), (6.8060), (-7.0011)),
( (0.3445), (-0.7630), (0.5470), (* P_O3'_180_tfo *)
(-0.4628), (-0.6450), (-0.6082),
(0.8168), (-0.0436), (-0.5753),
(-6.8179), (-3.9778), (-5.9887)),
( (0.5855), (0.7931), (-0.1682), (* P_O3'_60_tfo *)
(0.8103), (-0.5790), (0.0906),
(-0.0255), (-0.1894), (-0.9816),
(6.1203), (-7.1051), (3.1984)),
( (2.6760), (-8.4960), (3.2880)), (* P *)
( (1.4950), (-7.6230), (3.4770)), (* O1P *)
( (2.9490), (-9.4640), (4.3740)), (* O2P *)
( (3.9730), (-7.5950), (3.0340)), (* O5' *)
( (5.2416), (-8.2422), (2.8181)), (* C5' *)
( (5.2050), (-8.8128), (1.8901)), (* H5' *)
( (5.5368), (-8.7738), (3.7227)), (* H5'' *)
( (6.3232), (-7.2037), (2.6002)), (* C4' *)
( (7.3048), (-7.6757), (2.5577)), (* H4' *)
( (6.0635), (-6.5092), (1.3456)), (* O4' *)
( (6.4697), (-5.1547), (1.4629)), (* C1' *)
( (7.2354), (-5.0043), (0.7018)), (* H1' *)
( (7.0856), (-4.9610), (2.8521)), (* C2' *)
( (6.7777), (-3.9935), (3.2487)), (* H2'' *)
( (8.4627), (-5.1992), (2.7423)), (* O2' *)
( (8.8693), (-4.8638), (1.9399)), (* H2' *)
( (6.3877), (-6.0809), (3.6362)), (* C3' *)
( (5.3770), (-5.7562), (3.8834)), (* H3' *)
( (7.1024), (-6.4754), (4.7985)), (* O3' *)
( (5.2764), (-4.2883), (1.2538)), (* N1 *)
( (4.3777), (-2.2062), (0.7229)), (* N3 *)
( (5.5069), (-2.9779), (0.9088)), (* C2 *)
( (3.0693), (-2.6246), (0.8500)), (* C4 *)
( (2.9279), (-4.0146), (1.2149)), (* C5 *)
( (4.0101), (-4.7892), (1.4017)), (* C6 *)
(C (
( (2.1040), (-1.7437), (0.6331)), (* N4 *)
( (6.6267), (-2.5166), (0.7728)), (* O2 *)
( (1.1496), (-2.0600), (0.7287)), (* H41 *)
( (2.3303), (-0.7921), (0.3815)), (* H42 *)
( (1.9353), (-4.4465), (1.3419)), (* H5 *)
( (3.8895), (-5.8371), (1.6762))) (* H6 *)
)
)
let rC02
= (
( (0.5141), (0.0246), (0.8574), (* dgf_base_tfo *)
(-0.5547), (-0.7529), (0.3542),
(0.6542), (-0.6577), (-0.3734),
(-9.1111), (-3.4598), (-3.2939)),
( (-0.8313), (-0.4738), (-0.2906), (* P_O3'_275_tfo *)
(0.0649), (0.4366), (-0.8973),
(0.5521), (-0.7648), (-0.3322),
(1.6833), (6.8060), (-7.0011)),
( (0.3445), (-0.7630), (0.5470), (* P_O3'_180_tfo *)
(-0.4628), (-0.6450), (-0.6082),
(0.8168), (-0.0436), (-0.5753),
(-6.8179), (-3.9778), (-5.9887)),
( (0.5855), (0.7931), (-0.1682), (* P_O3'_60_tfo *)
(0.8103), (-0.5790), (0.0906),
(-0.0255), (-0.1894), (-0.9816),
(6.1203), (-7.1051), (3.1984)),
( (2.6760), (-8.4960), (3.2880)), (* P *)
( (1.4950), (-7.6230), (3.4770)), (* O1P *)
( (2.9490), (-9.4640), (4.3740)), (* O2P *)
( (3.9730), (-7.5950), (3.0340)), (* O5' *)
( (4.3825), (-6.6585), (4.0489)), (* C5' *)
( (4.6841), (-7.2019), (4.9443)), (* H5' *)
( (3.6189), (-5.8889), (4.1625)), (* H5'' *)
( (5.6255), (-5.9175), (3.5998)), (* C4' *)
( (5.8732), (-5.1228), (4.3034)), (* H4' *)
( (6.7337), (-6.8605), (3.5222)), (* O4' *)
( (7.5932), (-6.4923), (2.4548)), (* C1' *)
( (8.5661), (-6.2983), (2.9064)), (* H1' *)
( (7.0527), (-5.2012), (1.8322)), (* C2' *)
( (7.1627), (-5.2525), (0.7490)), (* H2'' *)
( (7.6666), (-4.1249), (2.4880)), (* O2' *)
( (8.5944), (-4.2543), (2.6981)), (* H2' *)
( (5.5661), (-5.3029), (2.2009)), (* C3' *)
( (5.0841), (-6.0018), (1.5172)), (* H3' *)
( (4.9062), (-4.0452), (2.2042)), (* O3' *)
( (7.6298), (-7.6136), (1.4752)), (* N1 *)
( (8.6945), (-8.7046), (-0.2857)), (* N3 *)
( (8.6943), (-7.6514), (0.6066)), (* C2 *)
( (7.7426), (-9.6987), (-0.3801)), (* C4 *)
( (6.6642), (-9.5742), (0.5722)), (* C5 *)
( (6.6391), (-8.5592), (1.4526)), (* C6 *)
(C (
( (7.9033), (-10.6371), (-1.3010)), (* N4 *)
( (9.5840), (-6.8186), (0.6136)), (* O2 *)
( (7.2009), (-11.3604), (-1.3619)), (* H41 *)
( (8.7058), (-10.6168), (-1.9140)), (* H42 *)
( (5.8585), (-10.3083), (0.5822)), (* H5 *)
( (5.8197), (-8.4773), (2.1667))) (* H6 *)
)
)
let rC03
= (
( (-0.4993), (0.0476), (0.8651), (* dgf_base_tfo *)
(0.8078), (-0.3353), (0.4847),
(0.3132), (0.9409), (0.1290),
(6.2989), (-5.2303), (-3.8577)),
( (-0.8313), (-0.4738), (-0.2906), (* P_O3'_275_tfo *)
(0.0649), (0.4366), (-0.8973),
(0.5521), (-0.7648), (-0.3322),
(1.6833), (6.8060), (-7.0011)),
( (0.3445), (-0.7630), (0.5470), (* P_O3'_180_tfo *)
(-0.4628), (-0.6450), (-0.6082),
(0.8168), (-0.0436), (-0.5753),
(-6.8179), (-3.9778), (-5.9887)),
( (0.5855), (0.7931), (-0.1682), (* P_O3'_60_tfo *)
(0.8103), (-0.5790), (0.0906),
(-0.0255), (-0.1894), (-0.9816),
(6.1203), (-7.1051), (3.1984)),
( (2.6760), (-8.4960), (3.2880)), (* P *)
( (1.4950), (-7.6230), (3.4770)), (* O1P *)
( (2.9490), (-9.4640), (4.3740)), (* O2P *)
( (3.9730), (-7.5950), (3.0340)), (* O5' *)
( (3.9938), (-6.7042), (1.9023)), (* C5' *)
( (3.2332), (-5.9343), (2.0319)), (* H5' *)
( (3.9666), (-7.2863), (0.9812)), (* H5'' *)
( (5.3098), (-5.9546), (1.8564)), (* C4' *)
( (5.3863), (-5.3702), (0.9395)), (* H4' *)
( (5.3851), (-5.0642), (3.0076)), (* O4' *)
( (6.7315), (-4.9724), (3.4462)), (* C1' *)
( (7.0033), (-3.9202), (3.3619)), (* H1' *)
( (7.5997), (-5.8018), (2.4948)), (* C2' *)
( (8.3627), (-6.3254), (3.0707)), (* H2'' *)
( (8.0410), (-4.9501), (1.4724)), (* O2' *)
( (8.2781), (-4.0644), (1.7570)), (* H2' *)
( (6.5701), (-6.8129), (1.9714)), (* C3' *)
( (6.4186), (-7.5809), (2.7299)), (* H3' *)
( (6.9357), (-7.3841), (0.7235)), (* O3' *)
( (6.8024), (-5.4718), (4.8475)), (* N1 *)
( (7.9218), (-5.5700), (6.8877)), (* N3 *)
( (7.8908), (-5.0886), (5.5944)), (* C2 *)
( (6.9789), (-6.3827), (7.4823)), (* C4 *)
( (5.8742), (-6.7319), (6.6202)), (* C5 *)
( (5.8182), (-6.2769), (5.3570)), (* C6 *)
(C (
( (7.1702), (-6.7511), (8.7402)), (* N4 *)
( (8.7747), (-4.3728), (5.1568)), (* O2 *)
( (6.4741), (-7.3461), (9.1662)), (* H41 *)
( (7.9889), (-6.4396), (9.2429)), (* H42 *)
( (5.0736), (-7.3713), (6.9922)), (* H5 *)
( (4.9784), (-6.5473), (4.7170))) (* H6 *)
)
)
let rC04
= (
( (-0.5669), (-0.8012), (0.1918), (* dgf_base_tfo *)
(-0.8129), (0.5817), (0.0273),
(-0.1334), (-0.1404), (-0.9811),
(-0.3279), (8.3874), (0.3355)),
( (-0.8313), (-0.4738), (-0.2906), (* P_O3'_275_tfo *)
(0.0649), (0.4366), (-0.8973),
(0.5521), (-0.7648), (-0.3322),
(1.6833), (6.8060), (-7.0011)),
( (0.3445), (-0.7630), (0.5470), (* P_O3'_180_tfo *)
(-0.4628), (-0.6450), (-0.6082),
(0.8168), (-0.0436), (-0.5753),
(-6.8179), (-3.9778), (-5.9887)),
( (0.5855), (0.7931), (-0.1682), (* P_O3'_60_tfo *)
(0.8103), (-0.5790), (0.0906),
(-0.0255), (-0.1894), (-0.9816),
(6.1203), (-7.1051), (3.1984)),
( (2.6760), (-8.4960), (3.2880)), (* P *)
( (1.4950), (-7.6230), (3.4770)), (* O1P *)
( (2.9490), (-9.4640), (4.3740)), (* O2P *)
( (3.9730), (-7.5950), (3.0340)), (* O5' *)
( (5.2416), (-8.2422), (2.8181)), (* C5' *)
( (5.2050), (-8.8128), (1.8901)), (* H5' *)
( (5.5368), (-8.7738), (3.7227)), (* H5'' *)
( (6.3232), (-7.2037), (2.6002)), (* C4' *)
( (7.3048), (-7.6757), (2.5577)), (* H4' *)
( (6.0635), (-6.5092), (1.3456)), (* O4' *)
( (6.4697), (-5.1547), (1.4629)), (* C1' *)
( (7.2354), (-5.0043), (0.7018)), (* H1' *)
( (7.0856), (-4.9610), (2.8521)), (* C2' *)
( (6.7777), (-3.9935), (3.2487)), (* H2'' *)
( (8.4627), (-5.1992), (2.7423)), (* O2' *)
( (8.8693), (-4.8638), (1.9399)), (* H2' *)
( (6.3877), (-6.0809), (3.6362)), (* C3' *)
( (5.3770), (-5.7562), (3.8834)), (* H3' *)
( (7.1024), (-6.4754), (4.7985)), (* O3' *)
( (5.2764), (-4.2883), (1.2538)), (* N1 *)
( (3.8961), (-3.0896), (-0.1893)), (* N3 *)
( (5.0095), (-3.8907), (-0.0346)), (* C2 *)
( (3.0480), (-2.6632), (0.8116)), (* C4 *)
( (3.4093), (-3.1310), (2.1292)), (* C5 *)
( (4.4878), (-3.9124), (2.3088)), (* C6 *)
(C (
( (2.0216), (-1.8941), (0.4804)), (* N4 *)
( (5.7005), (-4.2164), (-0.9842)), (* O2 *)
( (1.4067), (-1.5873), (1.2205)), (* H41 *)
( (1.8721), (-1.6319), (-0.4835)), (* H42 *)
( (2.8048), (-2.8507), (2.9918)), (* H5 *)
( (4.7491), (-4.2593), (3.3085))) (* H6 *)
)
)
let rC05
= (
( (-0.6298), (0.0246), (0.7763), (* dgf_base_tfo *)
(-0.5226), (-0.7529), (-0.4001),
(0.5746), (-0.6577), (0.4870),
(-0.0208), (-3.4598), (-9.6882)),
( (-0.8313), (-0.4738), (-0.2906), (* P_O3'_275_tfo *)
(0.0649), (0.4366), (-0.8973),
(0.5521), (-0.7648), (-0.3322),
(1.6833), (6.8060), (-7.0011)),
( (0.3445), (-0.7630), (0.5470), (* P_O3'_180_tfo *)
(-0.4628), (-0.6450), (-0.6082),
(0.8168), (-0.0436), (-0.5753),
(-6.8179), (-3.9778), (-5.9887)),
( (0.5855), (0.7931), (-0.1682), (* P_O3'_60_tfo *)
(0.8103), (-0.5790), (0.0906),
(-0.0255), (-0.1894), (-0.9816),
(6.1203), (-7.1051), (3.1984)),
( (2.6760), (-8.4960), (3.2880)), (* P *)
( (1.4950), (-7.6230), (3.4770)), (* O1P *)
( (2.9490), (-9.4640), (4.3740)), (* O2P *)
( (3.9730), (-7.5950), (3.0340)), (* O5' *)
( (4.3825), (-6.6585), (4.0489)), (* C5' *)
( (4.6841), (-7.2019), (4.9443)), (* H5' *)
( (3.6189), (-5.8889), (4.1625)), (* H5'' *)
( (5.6255), (-5.9175), (3.5998)), (* C4' *)
( (5.8732), (-5.1228), (4.3034)), (* H4' *)
( (6.7337), (-6.8605), (3.5222)), (* O4' *)
( (7.5932), (-6.4923), (2.4548)), (* C1' *)
( (8.5661), (-6.2983), (2.9064)), (* H1' *)
( (7.0527), (-5.2012), (1.8322)), (* C2' *)
( (7.1627), (-5.2525), (0.7490)), (* H2'' *)
( (7.6666), (-4.1249), (2.4880)), (* O2' *)
( (8.5944), (-4.2543), (2.6981)), (* H2' *)
( (5.5661), (-5.3029), (2.2009)), (* C3' *)
( (5.0841), (-6.0018), (1.5172)), (* H3' *)
( (4.9062), (-4.0452), (2.2042)), (* O3' *)
( (7.6298), (-7.6136), (1.4752)), (* N1 *)
( (8.5977), (-9.5977), (0.7329)), (* N3 *)
( (8.5951), (-8.5745), (1.6594)), (* C2 *)
( (7.7372), (-9.7371), (-0.3364)), (* C4 *)
( (6.7596), (-8.6801), (-0.4476)), (* C5 *)
( (6.7338), (-7.6721), (0.4408)), (* C6 *)
(C (
( (7.8849), (-10.7881), (-1.1289)), (* N4 *)
( (9.3993), (-8.5377), (2.5743)), (* O2 *)
( (7.2499), (-10.8809), (-1.9088)), (* H41 *)
( (8.6122), (-11.4649), (-0.9468)), (* H42 *)
( (6.0317), (-8.6941), (-1.2588)), (* H5 *)
( (5.9901), (-6.8809), (0.3459))) (* H6 *)
)
)
let rC06
= (
( (-0.9837), (0.0476), (-0.1733), (* dgf_base_tfo *)
(-0.1792), (-0.3353), (0.9249),
(-0.0141), (0.9409), (0.3384),
(5.7793), (-5.2303), (4.5997)),
( (-0.8313), (-0.4738), (-0.2906), (* P_O3'_275_tfo *)
(0.0649), (0.4366), (-0.8973),
(0.5521), (-0.7648), (-0.3322),
(1.6833), (6.8060), (-7.0011)),
( (0.3445), (-0.7630), (0.5470), (* P_O3'_180_tfo *)
(-0.4628), (-0.6450), (-0.6082),
(0.8168), (-0.0436), (-0.5753),
(-6.8179), (-3.9778), (-5.9887)),
( (0.5855), (0.7931), (-0.1682), (* P_O3'_60_tfo *)
(0.8103), (-0.5790), (0.0906),
(-0.0255), (-0.1894), (-0.9816),
(6.1203), (-7.1051), (3.1984)),
( (2.6760), (-8.4960), (3.2880)), (* P *)
( (1.4950), (-7.6230), (3.4770)), (* O1P *)
( (2.9490), (-9.4640), (4.3740)), (* O2P *)
( (3.9730), (-7.5950), (3.0340)), (* O5' *)
( (3.9938), (-6.7042), (1.9023)), (* C5' *)
( (3.2332), (-5.9343), (2.0319)), (* H5' *)
( (3.9666), (-7.2863), (0.9812)), (* H5'' *)
( (5.3098), (-5.9546), (1.8564)), (* C4' *)
( (5.3863), (-5.3702), (0.9395)), (* H4' *)
( (5.3851), (-5.0642), (3.0076)), (* O4' *)
( (6.7315), (-4.9724), (3.4462)), (* C1' *)
( (7.0033), (-3.9202), (3.3619)), (* H1' *)
( (7.5997), (-5.8018), (2.4948)), (* C2' *)
( (8.3627), (-6.3254), (3.0707)), (* H2'' *)
( (8.0410), (-4.9501), (1.4724)), (* O2' *)
( (8.2781), (-4.0644), (1.7570)), (* H2' *)
( (6.5701), (-6.8129), (1.9714)), (* C3' *)
( (6.4186), (-7.5809), (2.7299)), (* H3' *)
( (6.9357), (-7.3841), (0.7235)), (* O3' *)
( (6.8024), (-5.4718), (4.8475)), (* N1 *)
( (6.6920), (-5.0495), (7.1354)), (* N3 *)
( (6.6201), (-4.5500), (5.8506)), (* C2 *)
( (6.9254), (-6.3614), (7.4926)), (* C4 *)
( (7.1046), (-7.2543), (6.3718)), (* C5 *)
( (7.0391), (-6.7951), (5.1106)), (* C6 *)
(C (
( (6.9614), (-6.6648), (8.7815)), (* N4 *)
( (6.4083), (-3.3696), (5.6340)), (* O2 *)
( (7.1329), (-7.6280), (9.0324)), (* H41 *)
( (6.8204), (-5.9469), (9.4777)), (* H42 *)
( (7.2954), (-8.3135), (6.5440)), (* H5 *)
( (7.1753), (-7.4798), (4.2735))) (* H6 *)
)
)
let rC07
= (
( (0.0033), (0.2720), (-0.9623), (* dgf_base_tfo *)
(0.3013), (-0.9179), (-0.2584),
(-0.9535), (-0.2891), (-0.0850),
(43.0403), (13.7233), (34.5710)),
( (0.9187), (0.2887), (0.2694), (* P_O3'_275_tfo *)
(0.0302), (-0.7316), (0.6811),
(0.3938), (-0.6176), (-0.6808),
(-48.4330), (26.3254), (13.6383)),
( (-0.1504), (0.7744), (-0.6145), (* P_O3'_180_tfo *)
(0.7581), (0.4893), (0.4311),
(0.6345), (-0.4010), (-0.6607),
(-31.9784), (-13.4285), (44.9650)),
( (-0.6236), (-0.7810), (-0.0337), (* P_O3'_60_tfo *)
(-0.6890), (0.5694), (-0.4484),
(0.3694), (-0.2564), (-0.8932),
(12.1105), (30.8774), (46.0946)),
( (33.3400), (11.0980), (46.1750)), (* P *)
( (34.5130), (10.2320), (46.4660)), (* O1P *)
( (33.4130), (12.3960), (46.9340)), (* O2P *)
( (31.9810), (10.3390), (46.4820)), (* O5' *)
( (30.8152), (11.1619), (46.2003)), (* C5' *)
( (30.4519), (10.9454), (45.1957)), (* H5' *)
( (31.0379), (12.2016), (46.4400)), (* H5'' *)
( (29.7081), (10.7448), (47.1428)), (* C4' *)
( (28.8710), (11.4416), (47.0982)), (* H4' *)
( (29.2550), (9.4394), (46.8162)), (* O4' *)
( (29.3907), (8.5625), (47.9460)), (* C1' *)
( (28.4416), (8.5669), (48.4819)), (* H1' *)
( (30.4468), (9.2031), (48.7952)), (* C2' *)
( (31.4222), (8.9651), (48.3709)), (* H2'' *)
( (30.3701), (8.9157), (50.1624)), (* O2' *)
( (30.0652), (8.0304), (50.3740)), (* H2' *)
( (30.1622), (10.6879), (48.6120)), (* C3' *)
( (31.0952), (11.2399), (48.7254)), (* H3' *)
( (29.1076), (11.1535), (49.4702)), (* O3' *)
( (29.7883), (7.2209), (47.5235)), (* N1 *)
( (29.1825), (5.0438), (46.8275)), (* N3 *)
( (28.8008), (6.2912), (47.2263)), (* C2 *)
( (30.4888), (4.6890), (46.7186)), (* C4 *)
( (31.5034), (5.6405), (47.0249)), (* C5 *)
( (31.1091), (6.8691), (47.4156)), (* C6 *)
(C (
( (30.8109), (3.4584), (46.3336)), (* N4 *)
( (27.6171), (6.5989), (47.3189)), (* O2 *)
( (31.7923), (3.2301), (46.2638)), (* H41 *)
( (30.0880), (2.7857), (46.1215)), (* H42 *)
( (32.5542), (5.3634), (46.9395)), (* H5 *)
( (31.8523), (7.6279), (47.6603))) (* H6 *)
)
)
let rC08
= (
( (0.0797), (-0.6026), (-0.7941), (* dgf_base_tfo *)
(0.7939), (0.5201), (-0.3150),
(0.6028), (-0.6054), (0.5198),
(-36.8341), (41.5293), (1.6628)),
( (0.9187), (0.2887), (0.2694), (* P_O3'_275_tfo *)
(0.0302), (-0.7316), (0.6811),
(0.3938), (-0.6176), (-0.6808),
(-48.4330), (26.3254), (13.6383)),
( (-0.1504), (0.7744), (-0.6145), (* P_O3'_180_tfo *)
(0.7581), (0.4893), (0.4311),
(0.6345), (-0.4010), (-0.6607),
(-31.9784), (-13.4285), (44.9650)),
( (-0.6236), (-0.7810), (-0.0337), (* P_O3'_60_tfo *)
(-0.6890), (0.5694), (-0.4484),
(0.3694), (-0.2564), (-0.8932),
(12.1105), (30.8774), (46.0946)),
( (33.3400), (11.0980), (46.1750)), (* P *)
( (34.5130), (10.2320), (46.4660)), (* O1P *)
( (33.4130), (12.3960), (46.9340)), (* O2P *)
( (31.9810), (10.3390), (46.4820)), (* O5' *)
( (31.8779), (9.9369), (47.8760)), (* C5' *)
( (31.3239), (10.6931), (48.4322)), (* H5' *)
( (32.8647), (9.6624), (48.2489)), (* H5'' *)
( (31.0429), (8.6773), (47.9401)), (* C4' *)
( (31.0779), (8.2331), (48.9349)), (* H4' *)
( (29.6956), (8.9669), (47.5983)), (* O4' *)
( (29.2784), (8.1700), (46.4782)), (* C1' *)
( (28.8006), (7.2731), (46.8722)), (* H1' *)
( (30.5544), (7.7940), (45.7875)), (* C2' *)
( (30.8837), (8.6410), (45.1856)), (* H2'' *)
( (30.5100), (6.6007), (45.0582)), (* O2' *)
( (29.6694), (6.4168), (44.6326)), (* H2' *)
( (31.5146), (7.5954), (46.9527)), (* C3' *)
( (32.5255), (7.8261), (46.6166)), (* H3' *)
( (31.3876), (6.2951), (47.5516)), (* O3' *)
( (28.3976), (8.9302), (45.5933)), (* N1 *)
( (26.2155), (9.6135), (44.9910)), (* N3 *)
( (27.0281), (8.8961), (45.8192)), (* C2 *)
( (26.7044), (10.3489), (43.9595)), (* C4 *)
( (28.1088), (10.3837), (43.7247)), (* C5 *)
( (28.8978), (9.6708), (44.5535)), (* C6 *)
(C (
( (25.8715), (11.0249), (43.1749)), (* N4 *)
( (26.5733), (8.2371), (46.7484)), (* O2 *)
( (26.2707), (11.5609), (42.4177)), (* H41 *)
( (24.8760), (10.9939), (43.3427)), (* H42 *)
( (28.5089), (10.9722), (42.8990)), (* H5 *)
( (29.9782), (9.6687), (44.4097))) (* H6 *)
)
)
let rC09
= (
( (0.8727), (0.4760), (-0.1091), (* dgf_base_tfo *)
(-0.4188), (0.6148), (-0.6682),
(-0.2510), (0.6289), (0.7359),
(-8.1687), (-52.0761), (-25.0726)),
( (0.9187), (0.2887), (0.2694), (* P_O3'_275_tfo *)
(0.0302), (-0.7316), (0.6811),
(0.3938), (-0.6176), (-0.6808),
(-48.4330), (26.3254), (13.6383)),
( (-0.1504), (0.7744), (-0.6145), (* P_O3'_180_tfo *)
(0.7581), (0.4893), (0.4311),
(0.6345), (-0.4010), (-0.6607),
(-31.9784), (-13.4285), (44.9650)),
( (-0.6236), (-0.7810), (-0.0337), (* P_O3'_60_tfo *)
(-0.6890), (0.5694), (-0.4484),
(0.3694), (-0.2564), (-0.8932),
(12.1105), (30.8774), (46.0946)),
( (33.3400), (11.0980), (46.1750)), (* P *)
( (34.5130), (10.2320), (46.4660)), (* O1P *)
( (33.4130), (12.3960), (46.9340)), (* O2P *)
( (31.9810), (10.3390), (46.4820)), (* O5' *)
( (30.8152), (11.1619), (46.2003)), (* C5' *)
( (30.4519), (10.9454), (45.1957)), (* H5' *)
( (31.0379), (12.2016), (46.4400)), (* H5'' *)
( (29.7081), (10.7448), (47.1428)), (* C4' *)
( (29.4506), (9.6945), (47.0059)), (* H4' *)
( (30.1045), (10.9634), (48.4885)), (* O4' *)
( (29.1794), (11.8418), (49.1490)), (* C1' *)
( (28.4388), (11.2210), (49.6533)), (* H1' *)
( (28.5211), (12.6008), (48.0367)), (* C2' *)
( (29.1947), (13.3949), (47.7147)), (* H2'' *)
( (27.2316), (13.0683), (48.3134)), (* O2' *)
( (27.0851), (13.3391), (49.2227)), (* H2' *)
( (28.4131), (11.5507), (46.9391)), (* C3' *)
( (28.4451), (12.0512), (45.9713)), (* H3' *)
( (27.2707), (10.6955), (47.1097)), (* O3' *)
( (29.8751), (12.7405), (50.0682)), (* N1 *)
( (30.7172), (13.1841), (52.2328)), (* N3 *)
( (30.0617), (12.3404), (51.3847)), (* C2 *)
( (31.1834), (14.3941), (51.8297)), (* C4 *)
( (30.9913), (14.8074), (50.4803)), (* C5 *)
( (30.3434), (13.9610), (49.6548)), (* C6 *)
(C (
( (31.8090), (15.1847), (52.6957)), (* N4 *)
( (29.6470), (11.2494), (51.7616)), (* O2 *)
( (32.1422), (16.0774), (52.3606)), (* H41 *)
( (31.9392), (14.8893), (53.6527)), (* H42 *)
( (31.3632), (15.7771), (50.1491)), (* H5 *)
( (30.1742), (14.2374), (48.6141))) (* H6 *)
)
)
let rC10
= (
( (0.1549), (0.8710), (-0.4663), (* dgf_base_tfo *)
(0.6768), (-0.4374), (-0.5921),
(-0.7197), (-0.2239), (-0.6572),
(25.2447), (-14.1920), (50.3201)),
( (0.9187), (0.2887), (0.2694), (* P_O3'_275_tfo *)
(0.0302), (-0.7316), (0.6811),
(0.3938), (-0.6176), (-0.6808),
(-48.4330), (26.3254), (13.6383)),
( (-0.1504), (0.7744), (-0.6145), (* P_O3'_180_tfo *)
(0.7581), (0.4893), (0.4311),
(0.6345), (-0.4010), (-0.6607),
(-31.9784), (-13.4285), (44.9650)),
( (-0.6236), (-0.7810), (-0.0337), (* P_O3'_60_tfo *)
(-0.6890), (0.5694), (-0.4484),
(0.3694), (-0.2564), (-0.8932),
(12.1105), (30.8774), (46.0946)),
( (33.3400), (11.0980), (46.1750)), (* P *)
( (34.5130), (10.2320), (46.4660)), (* O1P *)
( (33.4130), (12.3960), (46.9340)), (* O2P *)
( (31.9810), (10.3390), (46.4820)), (* O5' *)
( (31.8779), (9.9369), (47.8760)), (* C5' *)
( (31.3239), (10.6931), (48.4322)), (* H5' *)
( (32.8647), (9.6624), (48.2489)), (* H5'' *)
( (31.0429), (8.6773), (47.9401)), (* C4' *)
( (30.0440), (8.8473), (47.5383)), (* H4' *)
( (31.6749), (7.6351), (47.2119)), (* O4' *)
( (31.9159), (6.5022), (48.0616)), (* C1' *)
( (31.0691), (5.8243), (47.9544)), (* H1' *)
( (31.9300), (7.0685), (49.4493)), (* C2' *)
( (32.9024), (7.5288), (49.6245)), (* H2'' *)
( (31.5672), (6.1750), (50.4632)), (* O2' *)
( (31.8416), (5.2663), (50.3200)), (* H2' *)
( (30.8618), (8.1514), (49.3749)), (* C3' *)
( (31.1122), (8.9396), (50.0850)), (* H3' *)
( (29.5351), (7.6245), (49.5409)), (* O3' *)
( (33.1890), (5.8629), (47.7343)), (* N1 *)
( (34.4004), (4.2636), (46.4828)), (* N3 *)
( (33.2062), (4.8497), (46.7851)), (* C2 *)
( (35.5600), (4.6374), (47.0822)), (* C4 *)
( (35.5444), (5.6751), (48.0577)), (* C5 *)
( (34.3565), (6.2450), (48.3432)), (* C6 *)
(C (
( (36.6977), (4.0305), (46.7598)), (* N4 *)
( (32.1661), (4.5034), (46.2348)), (* O2 *)
( (37.5405), (4.3347), (47.2259)), (* H41 *)
( (36.7033), (3.2923), (46.0706)), (* H42 *)
( (36.4713), (5.9811), (48.5428)), (* H5 *)
( (34.2986), (7.0426), (49.0839))) (* H6 *)
)
)
let rCs = [rC01;rC02;rC03;rC04;rC05;rC06;rC07;rC08;rC09;rC10]
let rG
= (
( (-0.0018), (-0.8207), (0.5714), (* dgf_base_tfo *)
(0.2679), (-0.5509), (-0.7904),
(0.9634), (0.1517), (0.2209),
(0.0073), (8.4030), (0.6232)),
( (-0.8143), (-0.5091), (-0.2788), (* P_O3'_275_tfo *)
(-0.0433), (-0.4257), (0.9038),
(-0.5788), (0.7480), (0.3246),
(1.5227), (6.9114), (-7.0765)),
( (0.3822), (-0.7477), (0.5430), (* P_O3'_180_tfo *)
(0.4552), (0.6637), (0.5935),
(-0.8042), (0.0203), (0.5941),
(-6.9472), (-4.1186), (-5.9108)),
( (0.5640), (0.8007), (-0.2022), (* P_O3'_60_tfo *)
(-0.8247), (0.5587), (-0.0878),
(0.0426), (0.2162), (0.9754),
(6.2694), (-7.0540), (3.3316)),
( (2.8930), (8.5380), (-3.3280)), (* P *)
( (1.6980), (7.6960), (-3.5570)), (* O1P *)
( (3.2260), (9.5010), (-4.4020)), (* O2P *)
( (4.1590), (7.6040), (-3.0340)), (* O5' *)
( (5.4550), (8.2120), (-2.8810)), (* C5' *)
( (5.4546), (8.8508), (-1.9978)), (* H5' *)
( (5.7588), (8.6625), (-3.8259)), (* H5'' *)
( (6.4970), (7.1480), (-2.5980)), (* C4' *)
( (7.4896), (7.5919), (-2.5214)), (* H4' *)
( (6.1630), (6.4860), (-1.3440)), (* O4' *)
( (6.5400), (5.1200), (-1.4190)), (* C1' *)
( (7.2763), (4.9681), (-0.6297)), (* H1' *)
( (7.1940), (4.8830), (-2.7770)), (* C2' *)
( (6.8667), (3.9183), (-3.1647)), (* H2'' *)
( (8.5860), (5.0910), (-2.6140)), (* O2' *)
( (8.9510), (4.7626), (-1.7890)), (* H2' *)
( (6.5720), (6.0040), (-3.6090)), (* C3' *)
( (5.5636), (5.7066), (-3.8966)), (* H3' *)
( (7.3801), (6.3562), (-4.7350)), (* O3' *)
( (4.7150), (0.4910), (-0.1360)), (* N1 *)
( (6.3490), (2.1730), (-0.6020)), (* N3 *)
( (5.9530), (0.9650), (-0.2670)), (* C2 *)
( (5.2900), (2.9790), (-0.8260)), (* C4 *)
( (3.9720), (2.6390), (-0.7330)), (* C5 *)
( (3.6770), (1.3160), (-0.3660)), (* C6 *)
(G (
( (6.8426), (0.0056), (-0.0019)), (* N2 *)
( (3.1660), (3.7290), (-1.0360)), (* N7 *)
( (5.3170), (4.2990), (-1.1930)), (* N9 *)
( (4.0100), (4.6780), (-1.2990)), (* C8 *)
( (2.4280), (0.8450), (-0.2360)), (* O6 *)
( (4.6151), (-0.4677), (0.1305)), (* H1 *)
( (6.6463), (-0.9463), (0.2729)), (* H21 *)
( (7.8170), (0.2642), (-0.0640)), (* H22 *)
( (3.4421), (5.5744), (-1.5482))) (* H8 *)
)
)
let rG01
= (
( (-0.0043), (-0.8175), (0.5759), (* dgf_base_tfo *)
(0.2617), (-0.5567), (-0.7884),
(0.9651), (0.1473), (0.2164),
(0.0359), (8.3929), (0.5532)),
( (-0.8143), (-0.5091), (-0.2788), (* P_O3'_275_tfo *)
(-0.0433), (-0.4257), (0.9038),
(-0.5788), (0.7480), (0.3246),
(1.5227), (6.9114), (-7.0765)),
( (0.3822), (-0.7477), (0.5430), (* P_O3'_180_tfo *)
(0.4552), (0.6637), (0.5935),
(-0.8042), (0.0203), (0.5941),
(-6.9472), (-4.1186), (-5.9108)),
( (0.5640), (0.8007), (-0.2022), (* P_O3'_60_tfo *)
(-0.8247), (0.5587), (-0.0878),
(0.0426), (0.2162), (0.9754),
(6.2694), (-7.0540), (3.3316)),
( (2.8930), (8.5380), (-3.3280)), (* P *)
( (1.6980), (7.6960), (-3.5570)), (* O1P *)
( (3.2260), (9.5010), (-4.4020)), (* O2P *)
( (4.1590), (7.6040), (-3.0340)), (* O5' *)
( (5.4352), (8.2183), (-2.7757)), (* C5' *)
( (5.3830), (8.7883), (-1.8481)), (* H5' *)
( (5.7729), (8.7436), (-3.6691)), (* H5'' *)
( (6.4830), (7.1518), (-2.5252)), (* C4' *)
( (7.4749), (7.5972), (-2.4482)), (* H4' *)
( (6.1626), (6.4620), (-1.2827)), (* O4' *)
( (6.5431), (5.0992), (-1.3905)), (* C1' *)
( (7.2871), (4.9328), (-0.6114)), (* H1' *)
( (7.1852), (4.8935), (-2.7592)), (* C2' *)
( (6.8573), (3.9363), (-3.1645)), (* H2'' *)
( (8.5780), (5.1025), (-2.6046)), (* O2' *)
( (8.9516), (4.7577), (-1.7902)), (* H2' *)
( (6.5522), (6.0300), (-3.5612)), (* C3' *)
( (5.5420), (5.7356), (-3.8459)), (* H3' *)
( (7.3487), (6.4089), (-4.6867)), (* O3' *)
( (4.7442), (0.4514), (-0.1390)), (* N1 *)
( (6.3687), (2.1459), (-0.5926)), (* N3 *)
( (5.9795), (0.9335), (-0.2657)), (* C2 *)
( (5.3052), (2.9471), (-0.8125)), (* C4 *)
( (3.9891), (2.5987), (-0.7230)), (* C5 *)
( (3.7016), (1.2717), (-0.3647)), (* C6 *)
(G (
( (6.8745), (-0.0224), (-0.0058)), (* N2 *)
( (3.1770), (3.6859), (-1.0198)), (* N7 *)
( (5.3247), (4.2695), (-1.1710)), (* N9 *)
( (4.0156), (4.6415), (-1.2759)), (* C8 *)
( (2.4553), (0.7925), (-0.2390)), (* O6 *)
( (4.6497), (-0.5095), (0.1212)), (* H1 *)
( (6.6836), (-0.9771), (0.2627)), (* H21 *)
( (7.8474), (0.2424), (-0.0653)), (* H22 *)
( (3.4426), (5.5361), (-1.5199))) (* H8 *)
)
)
let rG02
= (
( (0.5566), (0.0449), (0.8296), (* dgf_base_tfo *)
(0.5125), (0.7673), (-0.3854),
(-0.6538), (0.6397), (0.4041),
(-9.1161), (-3.7679), (-2.9968)),
( (-0.8143), (-0.5091), (-0.2788), (* P_O3'_275_tfo *)
(-0.0433), (-0.4257), (0.9038),
(-0.5788), (0.7480), (0.3246),
(1.5227), (6.9114), (-7.0765)),
( (0.3822), (-0.7477), (0.5430), (* P_O3'_180_tfo *)
(0.4552), (0.6637), (0.5935),
(-0.8042), (0.0203), (0.5941),
(-6.9472), (-4.1186), (-5.9108)),
( (0.5640), (0.8007), (-0.2022), (* P_O3'_60_tfo *)
(-0.8247), (0.5587), (-0.0878),
(0.0426), (0.2162), (0.9754),
(6.2694), (-7.0540), (3.3316)),
( (2.8930), (8.5380), (-3.3280)), (* P *)
( (1.6980), (7.6960), (-3.5570)), (* O1P *)
( (3.2260), (9.5010), (-4.4020)), (* O2P *)
( (4.1590), (7.6040), (-3.0340)), (* O5' *)
( (4.5778), (6.6594), (-4.0364)), (* C5' *)
( (4.9220), (7.1963), (-4.9204)), (* H5' *)
( (3.7996), (5.9091), (-4.1764)), (* H5'' *)
( (5.7873), (5.8869), (-3.5482)), (* C4' *)
( (6.0405), (5.0875), (-4.2446)), (* H4' *)
( (6.9135), (6.8036), (-3.4310)), (* O4' *)
( (7.7293), (6.4084), (-2.3392)), (* C1' *)
( (8.7078), (6.1815), (-2.7624)), (* H1' *)
( (7.1305), (5.1418), (-1.7347)), (* C2' *)
( (7.2040), (5.1982), (-0.6486)), (* H2'' *)
( (7.7417), (4.0392), (-2.3813)), (* O2' *)
( (8.6785), (4.1443), (-2.5630)), (* H2' *)
( (5.6666), (5.2728), (-2.1536)), (* C3' *)
( (5.1747), (5.9805), (-1.4863)), (* H3' *)
( (4.9997), (4.0086), (-2.1973)), (* O3' *)
( (10.3245), (8.5459), (1.5467)), (* N1 *)
( (9.8051), (6.9432), (-0.1497)), (* N3 *)
( (10.5175), (7.4328), (0.8408)), (* C2 *)
( (8.7523), (7.7422), (-0.4228)), (* C4 *)
( (8.4257), (8.9060), (0.2099)), (* C5 *)
( (9.2665), (9.3242), (1.2540)), (* C6 *)
(G (
( (11.6077), (6.7966), (1.2752)), (* N2 *)
( (7.2750), (9.4537), (-0.3428)), (* N7 *)
( (7.7962), (7.5519), (-1.3859)), (* N9 *)
( (6.9479), (8.6157), (-1.2771)), (* C8 *)
( (9.0664), (10.4462), (1.9610)), (* O6 *)
( (10.9838), (8.7524), (2.2697)), (* H1 *)
( (12.2274), (7.0896), (2.0170)), (* H21 *)
( (11.8502), (5.9398), (0.7984)), (* H22 *)
( (6.0430), (8.9853), (-1.7594))) (* H8 *)
)
)
let rG03
= (
( (-0.5021), (0.0731), (0.8617), (* dgf_base_tfo *)
(-0.8112), (0.3054), (-0.4986),
(-0.2996), (-0.9494), (-0.0940),
(6.4273), (-5.1944), (-3.7807)),
( (-0.8143), (-0.5091), (-0.2788), (* P_O3'_275_tfo *)
(-0.0433), (-0.4257), (0.9038),
(-0.5788), (0.7480), (0.3246),
(1.5227), (6.9114), (-7.0765)),
( (0.3822), (-0.7477), (0.5430), (* P_O3'_180_tfo *)
(0.4552), (0.6637), (0.5935),
(-0.8042), (0.0203), (0.5941),
(-6.9472), (-4.1186), (-5.9108)),
( (0.5640), (0.8007), (-0.2022), (* P_O3'_60_tfo *)
(-0.8247), (0.5587), (-0.0878),
(0.0426), (0.2162), (0.9754),
(6.2694), (-7.0540), (3.3316)),
( (2.8930), (8.5380), (-3.3280)), (* P *)
( (1.6980), (7.6960), (-3.5570)), (* O1P *)
( (3.2260), (9.5010), (-4.4020)), (* O2P *)
( (4.1590), (7.6040), (-3.0340)), (* O5' *)
( (4.1214), (6.7116), (-1.9049)), (* C5' *)
( (3.3465), (5.9610), (-2.0607)), (* H5' *)
( (4.0789), (7.2928), (-0.9837)), (* H5'' *)
( (5.4170), (5.9293), (-1.8186)), (* C4' *)
( (5.4506), (5.3400), (-0.9023)), (* H4' *)
( (5.5067), (5.0417), (-2.9703)), (* O4' *)
( (6.8650), (4.9152), (-3.3612)), (* C1' *)
( (7.1090), (3.8577), (-3.2603)), (* H1' *)
( (7.7152), (5.7282), (-2.3894)), (* C2' *)
( (8.5029), (6.2356), (-2.9463)), (* H2'' *)
( (8.1036), (4.8568), (-1.3419)), (* O2' *)
( (8.3270), (3.9651), (-1.6184)), (* H2' *)
( (6.7003), (6.7565), (-1.8911)), (* C3' *)
( (6.5898), (7.5329), (-2.6482)), (* H3' *)
( (7.0505), (7.2878), (-0.6105)), (* O3' *)
( (9.6740), (4.7656), (-7.6614)), (* N1 *)
( (9.0739), (4.3013), (-5.3941)), (* N3 *)
( (9.8416), (4.2192), (-6.4581)), (* C2 *)
( (7.9885), (5.0632), (-5.6446)), (* C4 *)
( (7.6822), (5.6856), (-6.8194)), (* C5 *)
( (8.5831), (5.5215), (-7.8840)), (* C6 *)
(G (
( (10.9733), (3.5117), (-6.4286)), (* N2 *)
( (6.4857), (6.3816), (-6.7035)), (* N7 *)
( (6.9740), (5.3703), (-4.7760)), (* N9 *)
( (6.1133), (6.1613), (-5.4808)), (* C8 *)
( (8.4084), (6.0747), (-9.0933)), (* O6 *)
( (10.3759), (4.5855), (-8.3504)), (* H1 *)
( (11.6254), (3.3761), (-7.1879)), (* H21 *)
( (11.1917), (3.0460), (-5.5593)), (* H22 *)
( (5.1705), (6.6830), (-5.3167))) (* H8 *)
)
)
let rG04
= (
( (-0.5426), (-0.8175), (0.1929), (* dgf_base_tfo *)
(0.8304), (-0.5567), (-0.0237),
(0.1267), (0.1473), (0.9809),
(-0.5075), (8.3929), (0.2229)),
( (-0.8143), (-0.5091), (-0.2788), (* P_O3'_275_tfo *)
(-0.0433), (-0.4257), (0.9038),
(-0.5788), (0.7480), (0.3246),
(1.5227), (6.9114), (-7.0765)),
( (0.3822), (-0.7477), (0.5430), (* P_O3'_180_tfo *)
(0.4552), (0.6637), (0.5935),
(-0.8042), (0.0203), (0.5941),
(-6.9472), (-4.1186), (-5.9108)),
( (0.5640), (0.8007), (-0.2022), (* P_O3'_60_tfo *)
(-0.8247), (0.5587), (-0.0878),
(0.0426), (0.2162), (0.9754),
(6.2694), (-7.0540), (3.3316)),
( (2.8930), (8.5380), (-3.3280)), (* P *)
( (1.6980), (7.6960), (-3.5570)), (* O1P *)
( (3.2260), (9.5010), (-4.4020)), (* O2P *)
( (4.1590), (7.6040), (-3.0340)), (* O5' *)
( (5.4352), (8.2183), (-2.7757)), (* C5' *)
( (5.3830), (8.7883), (-1.8481)), (* H5' *)
( (5.7729), (8.7436), (-3.6691)), (* H5'' *)
( (6.4830), (7.1518), (-2.5252)), (* C4' *)
( (7.4749), (7.5972), (-2.4482)), (* H4' *)
( (6.1626), (6.4620), (-1.2827)), (* O4' *)
( (6.5431), (5.0992), (-1.3905)), (* C1' *)
( (7.2871), (4.9328), (-0.6114)), (* H1' *)
( (7.1852), (4.8935), (-2.7592)), (* C2' *)
( (6.8573), (3.9363), (-3.1645)), (* H2'' *)
( (8.5780), (5.1025), (-2.6046)), (* O2' *)
( (8.9516), (4.7577), (-1.7902)), (* H2' *)
( (6.5522), (6.0300), (-3.5612)), (* C3' *)
( (5.5420), (5.7356), (-3.8459)), (* H3' *)
( (7.3487), (6.4089), (-4.6867)), (* O3' *)
( (3.6343), (2.6680), (2.0783)), (* N1 *)
( (5.4505), (3.9805), (1.2446)), (* N3 *)
( (4.7540), (3.3816), (2.1851)), (* C2 *)
( (4.8805), (3.7951), (0.0354)), (* C4 *)
( (3.7416), (3.0925), (-0.2305)), (* C5 *)
( (3.0873), (2.4980), (0.8606)), (* C6 *)
(G (
( (5.1433), (3.4373), (3.4609)), (* N2 *)
( (3.4605), (3.1184), (-1.5906)), (* N7 *)
( (5.3247), (4.2695), (-1.1710)), (* N9 *)
( (4.4244), (3.8244), (-2.0953)), (* C8 *)
( (1.9600), (1.7805), (0.7462)), (* O6 *)
( (3.2489), (2.2879), (2.9191)), (* H1 *)
( (4.6785), (3.0243), (4.2568)), (* H21 *)
( (5.9823), (3.9654), (3.6539)), (* H22 *)
( (4.2675), (3.8876), (-3.1721))) (* H8 *)
)
)
let rG05
= (
( (-0.5891), (0.0449), (0.8068), (* dgf_base_tfo *)
(0.5375), (0.7673), (0.3498),
(-0.6034), (0.6397), (-0.4762),
(-0.3019), (-3.7679), (-9.5913)),
( (-0.8143), (-0.5091), (-0.2788), (* P_O3'_275_tfo *)
(-0.0433), (-0.4257), (0.9038),
(-0.5788), (0.7480), (0.3246),
(1.5227), (6.9114), (-7.0765)),
( (0.3822), (-0.7477), (0.5430), (* P_O3'_180_tfo *)
(0.4552), (0.6637), (0.5935),
(-0.8042), (0.0203), (0.5941),
(-6.9472), (-4.1186), (-5.9108)),
( (0.5640), (0.8007), (-0.2022), (* P_O3'_60_tfo *)
(-0.8247), (0.5587), (-0.0878),
(0.0426), (0.2162), (0.9754),
(6.2694), (-7.0540), (3.3316)),
( (2.8930), (8.5380), (-3.3280)), (* P *)
( (1.6980), (7.6960), (-3.5570)), (* O1P *)
( (3.2260), (9.5010), (-4.4020)), (* O2P *)
( (4.1590), (7.6040), (-3.0340)), (* O5' *)
( (4.5778), (6.6594), (-4.0364)), (* C5' *)
( (4.9220), (7.1963), (-4.9204)), (* H5' *)
( (3.7996), (5.9091), (-4.1764)), (* H5'' *)
( (5.7873), (5.8869), (-3.5482)), (* C4' *)
( (6.0405), (5.0875), (-4.2446)), (* H4' *)
( (6.9135), (6.8036), (-3.4310)), (* O4' *)
( (7.7293), (6.4084), (-2.3392)), (* C1' *)
( (8.7078), (6.1815), (-2.7624)), (* H1' *)
( (7.1305), (5.1418), (-1.7347)), (* C2' *)
( (7.2040), (5.1982), (-0.6486)), (* H2'' *)
( (7.7417), (4.0392), (-2.3813)), (* O2' *)
( (8.6785), (4.1443), (-2.5630)), (* H2' *)
( (5.6666), (5.2728), (-2.1536)), (* C3' *)
( (5.1747), (5.9805), (-1.4863)), (* H3' *)
( (4.9997), (4.0086), (-2.1973)), (* O3' *)
( (10.2594), (10.6774), (-1.0056)), (* N1 *)
( (9.7528), (8.7080), (-2.2631)), (* N3 *)
( (10.4471), (9.7876), (-1.9791)), (* C2 *)
( (8.7271), (8.5575), (-1.3991)), (* C4 *)
( (8.4100), (9.3803), (-0.3580)), (* C5 *)
( (9.2294), (10.5030), (-0.1574)), (* C6 *)
(G (
( (11.5110), (10.1256), (-2.7114)), (* N2 *)
( (7.2891), (8.9068), (0.3121)), (* N7 *)
( (7.7962), (7.5519), (-1.3859)), (* N9 *)
( (6.9702), (7.8292), (-0.3353)), (* C8 *)
( (9.0349), (11.3951), (0.8250)), (* O6 *)
( (10.9013), (11.4422), (-0.9512)), (* H1 *)
( (12.1031), (10.9341), (-2.5861)), (* H21 *)
( (11.7369), (9.5180), (-3.4859)), (* H22 *)
( (6.0888), (7.3990), (0.1403))) (* H8 *)
)
)
let rG06
= (
( (-0.9815), (0.0731), (-0.1772), (* dgf_base_tfo *)
(0.1912), (0.3054), (-0.9328),
(-0.0141), (-0.9494), (-0.3137),
(5.7506), (-5.1944), (4.7470)),
( (-0.8143), (-0.5091), (-0.2788), (* P_O3'_275_tfo *)
(-0.0433), (-0.4257), (0.9038),
(-0.5788), (0.7480), (0.3246),
(1.5227), (6.9114), (-7.0765)),
( (0.3822), (-0.7477), (0.5430), (* P_O3'_180_tfo *)
(0.4552), (0.6637), (0.5935),
(-0.8042), (0.0203), (0.5941),
(-6.9472), (-4.1186), (-5.9108)),
( (0.5640), (0.8007), (-0.2022), (* P_O3'_60_tfo *)
(-0.8247), (0.5587), (-0.0878),
(0.0426), (0.2162), (0.9754),
(6.2694), (-7.0540), (3.3316)),
( (2.8930), (8.5380), (-3.3280)), (* P *)
( (1.6980), (7.6960), (-3.5570)), (* O1P *)
( (3.2260), (9.5010), (-4.4020)), (* O2P *)
( (4.1590), (7.6040), (-3.0340)), (* O5' *)
( (4.1214), (6.7116), (-1.9049)), (* C5' *)
( (3.3465), (5.9610), (-2.0607)), (* H5' *)
( (4.0789), (7.2928), (-0.9837)), (* H5'' *)
( (5.4170), (5.9293), (-1.8186)), (* C4' *)
( (5.4506), (5.3400), (-0.9023)), (* H4' *)
( (5.5067), (5.0417), (-2.9703)), (* O4' *)
( (6.8650), (4.9152), (-3.3612)), (* C1' *)
( (7.1090), (3.8577), (-3.2603)), (* H1' *)
( (7.7152), (5.7282), (-2.3894)), (* C2' *)
( (8.5029), (6.2356), (-2.9463)), (* H2'' *)
( (8.1036), (4.8568), (-1.3419)), (* O2' *)
( (8.3270), (3.9651), (-1.6184)), (* H2' *)
( (6.7003), (6.7565), (-1.8911)), (* C3' *)
( (6.5898), (7.5329), (-2.6482)), (* H3' *)
( (7.0505), (7.2878), (-0.6105)), (* O3' *)
( (6.6624), (3.5061), (-8.2986)), (* N1 *)
( (6.5810), (3.2570), (-5.9221)), (* N3 *)
( (6.5151), (2.8263), (-7.1625)), (* C2 *)
( (6.8364), (4.5817), (-5.8882)), (* C4 *)
( (7.0116), (5.4064), (-6.9609)), (* C5 *)
( (6.9173), (4.8260), (-8.2361)), (* C6 *)
(G (
( (6.2717), (1.5402), (-7.4250)), (* N2 *)
( (7.2573), (6.7070), (-6.5394)), (* N7 *)
( (6.9740), (5.3703), (-4.7760)), (* N9 *)
( (7.2238), (6.6275), (-5.2453)), (* C8 *)
( (7.0668), (5.5163), (-9.3763)), (* O6 *)
( (6.5754), (2.9964), (-9.1545)), (* H1 *)
( (6.1908), (1.1105), (-8.3354)), (* H21 *)
( (6.1346), (0.9352), (-6.6280)), (* H22 *)
( (7.4108), (7.6227), (-4.8418))) (* H8 *)
)
)
let rG07
= (
( (0.0894), (-0.6059), (0.7905), (* dgf_base_tfo *)
(-0.6810), (0.5420), (0.4924),
(-0.7268), (-0.5824), (-0.3642),
(34.1424), (45.9610), (-11.8600)),
( (-0.8644), (-0.4956), (-0.0851), (* P_O3'_275_tfo *)
(-0.0427), (0.2409), (-0.9696),
(0.5010), (-0.8345), (-0.2294),
(4.0167), (54.5377), (12.4779)),
( (0.3706), (-0.6167), (0.6945), (* P_O3'_180_tfo *)
(-0.2867), (-0.7872), (-0.5460),
(0.8834), (0.0032), (-0.4686),
(-52.9020), (18.6313), (-0.6709)),
( (0.4155), (0.9025), (-0.1137), (* P_O3'_60_tfo *)
(0.9040), (-0.4236), (-0.0582),
(-0.1007), (-0.0786), (-0.9918),
(-7.6624), (-25.2080), (49.5181)),
( (31.3810), (0.1400), (47.5810)), (* P *)
( (29.9860), (0.6630), (47.6290)), (* O1P *)
( (31.7210), (-0.6460), (48.8090)), (* O2P *)
( (32.4940), (1.2540), (47.2740)), (* O5' *)
( (33.8709), (0.7918), (47.2113)), (* C5' *)
( (34.1386), (0.5870), (46.1747)), (* H5' *)
( (34.0186), (-0.0095), (47.9353)), (* H5'' *)
( (34.7297), (1.9687), (47.6685)), (* C4' *)
( (35.7723), (1.6845), (47.8113)), (* H4' *)
( (34.6455), (2.9768), (46.6660)), (* O4' *)
( (34.1690), (4.1829), (47.2627)), (* C1' *)
( (35.0437), (4.7633), (47.5560)), (* H1' *)
( (33.4145), (3.7532), (48.4954)), (* C2' *)
( (32.4340), (3.3797), (48.2001)), (* H2'' *)
( (33.3209), (4.6953), (49.5217)), (* O2' *)
( (33.2374), (5.6059), (49.2295)), (* H2' *)
( (34.2724), (2.5970), (48.9773)), (* C3' *)
( (33.6373), (1.8935), (49.5157)), (* H3' *)
( (35.3453), (3.1884), (49.7285)), (* O3' *)
( (34.0511), (7.8930), (43.7791)), (* N1 *)
( (34.9937), (6.3369), (45.3199)), (* N3 *)
( (35.0882), (7.3126), (44.4200)), (* C2 *)
( (33.7190), (5.9650), (45.5374)), (* C4 *)
( (32.5845), (6.4770), (44.9458)), (* C5 *)
( (32.7430), (7.5179), (43.9914)), (* C6 *)
(G (
( (36.3030), (7.7827), (44.1036)), (* N2 *)
( (31.4499), (5.8335), (45.4368)), (* N7 *)
( (33.2760), (4.9817), (46.4043)), (* N9 *)
( (31.9235), (4.9639), (46.2934)), (* C8 *)
( (31.8602), (8.1000), (43.3695)), (* O6 *)
( (34.2623), (8.6223), (43.1283)), (* H1 *)
( (36.5188), (8.5081), (43.4347)), (* H21 *)
( (37.0888), (7.3524), (44.5699)), (* H22 *)
( (31.0815), (4.4201), (46.7218))) (* H8 *)
)
)
let rG08
= (
( (0.2224), (0.6335), (0.7411), (* dgf_base_tfo *)
(-0.3644), (-0.6510), (0.6659),
(0.9043), (-0.4181), (0.0861),
(-47.6824), (-0.5823), (-31.7554)),
( (-0.8644), (-0.4956), (-0.0851), (* P_O3'_275_tfo *)
(-0.0427), (0.2409), (-0.9696),
(0.5010), (-0.8345), (-0.2294),
(4.0167), (54.5377), (12.4779)),
( (0.3706), (-0.6167), (0.6945), (* P_O3'_180_tfo *)
(-0.2867), (-0.7872), (-0.5460),
(0.8834), (0.0032), (-0.4686),
(-52.9020), (18.6313), (-0.6709)),
( (0.4155), (0.9025), (-0.1137), (* P_O3'_60_tfo *)
(0.9040), (-0.4236), (-0.0582),
(-0.1007), (-0.0786), (-0.9918),
(-7.6624), (-25.2080), (49.5181)),
( (31.3810), (0.1400), (47.5810)), (* P *)
( (29.9860), (0.6630), (47.6290)), (* O1P *)
( (31.7210), (-0.6460), (48.8090)), (* O2P *)
( (32.4940), (1.2540), (47.2740)), (* O5' *)
( (32.5924), (2.3488), (48.2255)), (* C5' *)
( (33.3674), (2.1246), (48.9584)), (* H5' *)
( (31.5994), (2.5917), (48.6037)), (* H5'' *)
( (33.0722), (3.5577), (47.4258)), (* C4' *)
( (33.0310), (4.4778), (48.0089)), (* H4' *)
( (34.4173), (3.3055), (47.0316)), (* O4' *)
( (34.5056), (3.3910), (45.6094)), (* C1' *)
( (34.7881), (4.4152), (45.3663)), (* H1' *)
( (33.1122), (3.1198), (45.1010)), (* C2' *)
( (32.9230), (2.0469), (45.1369)), (* H2'' *)
( (32.7946), (3.6590), (43.8529)), (* O2' *)
( (33.5170), (3.6707), (43.2207)), (* H2' *)
( (32.2730), (3.8173), (46.1566)), (* C3' *)
( (31.3094), (3.3123), (46.2244)), (* H3' *)
( (32.2391), (5.2039), (45.7807)), (* O3' *)
( (39.3337), (2.7157), (44.1441)), (* N1 *)
( (37.4430), (3.8242), (45.0824)), (* N3 *)
( (38.7276), (3.7646), (44.7403)), (* C2 *)
( (36.7791), (2.6963), (44.7704)), (* C4 *)
( (37.2860), (1.5653), (44.1678)), (* C5 *)
( (38.6647), (1.5552), (43.8235)), (* C6 *)
(G (
( (39.5123), (4.8216), (44.9936)), (* N2 *)
( (36.2829), (0.6110), (44.0078)), (* N7 *)
( (35.4394), (2.4314), (44.9931)), (* N9 *)
( (35.2180), (1.1815), (44.5128)), (* C8 *)
( (39.2907), (0.6514), (43.2796)), (* O6 *)
( (40.3076), (2.8048), (43.9352)), (* H1 *)
( (40.4994), (4.9066), (44.7977)), (* H21 *)
( (39.0738), (5.6108), (45.4464)), (* H22 *)
( (34.3856), (0.4842), (44.4185))) (* H8 *)
)
)
let rG09
= (
( (-0.9699), (-0.1688), (-0.1753), (* dgf_base_tfo *)
(-0.1050), (-0.3598), (0.9271),
(-0.2196), (0.9176), (0.3312),
(45.6217), (-38.9484), (-12.3208)),
( (-0.8644), (-0.4956), (-0.0851), (* P_O3'_275_tfo *)
(-0.0427), (0.2409), (-0.9696),
(0.5010), (-0.8345), (-0.2294),
(4.0167), (54.5377), (12.4779)),
( (0.3706), (-0.6167), (0.6945), (* P_O3'_180_tfo *)
(-0.2867), (-0.7872), (-0.5460),
(0.8834), (0.0032), (-0.4686),
(-52.9020), (18.6313), (-0.6709)),
( (0.4155), (0.9025), (-0.1137), (* P_O3'_60_tfo *)
(0.9040), (-0.4236), (-0.0582),
(-0.1007), (-0.0786), (-0.9918),
(-7.6624), (-25.2080), (49.5181)),
( (31.3810), (0.1400), (47.5810)), (* P *)
( (29.9860), (0.6630), (47.6290)), (* O1P *)
( (31.7210), (-0.6460), (48.8090)), (* O2P *)
( (32.4940), (1.2540), (47.2740)), (* O5' *)
( (33.8709), (0.7918), (47.2113)), (* C5' *)
( (34.1386), (0.5870), (46.1747)), (* H5' *)
( (34.0186), (-0.0095), (47.9353)), (* H5'' *)
( (34.7297), (1.9687), (47.6685)), (* C4' *)
( (34.5880), (2.8482), (47.0404)), (* H4' *)
( (34.3575), (2.2770), (49.0081)), (* O4' *)
( (35.5157), (2.1993), (49.8389)), (* C1' *)
( (35.9424), (3.2010), (49.8893)), (* H1' *)
( (36.4701), (1.2820), (49.1169)), (* C2' *)
( (36.1545), (0.2498), (49.2683)), (* H2'' *)
( (37.8262), (1.4547), (49.4008)), (* O2' *)
( (38.0227), (1.6945), (50.3094)), (* H2' *)
( (36.2242), (1.6797), (47.6725)), (* C3' *)
( (36.4297), (0.8197), (47.0351)), (* H3' *)
( (37.0289), (2.8480), (47.4426)), (* O3' *)
( (34.3005), (3.5042), (54.6070)), (* N1 *)
( (34.7693), (3.7936), (52.2874)), (* N3 *)
( (34.4484), (4.2541), (53.4939)), (* C2 *)
( (34.9354), (2.4584), (52.2785)), (* C4 *)
( (34.8092), (1.5915), (53.3422)), (* C5 *)
( (34.4646), (2.1367), (54.6085)), (* C6 *)
(G (
( (34.2514), (5.5708), (53.6503)), (* N2 *)
( (35.0641), (0.2835), (52.9337)), (* N7 *)
( (35.2669), (1.6690), (51.1915)), (* N9 *)
( (35.3288), (0.3954), (51.6563)), (* C8 *)
( (34.3151), (1.5317), (55.6650)), (* O6 *)
( (34.0623), (3.9797), (55.4539)), (* H1 *)
( (33.9950), (6.0502), (54.5016)), (* H21 *)
( (34.3512), (6.1432), (52.8242)), (* H22 *)
( (35.5414), (-0.6006), (51.2679))) (* H8 *)
)
)
let rG10
= (
( (-0.0980), (-0.9723), (0.2122), (* dgf_base_tfo *)
(-0.9731), (0.1383), (0.1841),
(-0.2083), (-0.1885), (-0.9597),
(17.8469), (38.8265), (37.0475)),
( (-0.8644), (-0.4956), (-0.0851), (* P_O3'_275_tfo *)
(-0.0427), (0.2409), (-0.9696),
(0.5010), (-0.8345), (-0.2294),
(4.0167), (54.5377), (12.4779)),
( (0.3706), (-0.6167), (0.6945), (* P_O3'_180_tfo *)
(-0.2867), (-0.7872), (-0.5460),
(0.8834), (0.0032), (-0.4686),
(-52.9020), (18.6313), (-0.6709)),
( (0.4155), (0.9025), (-0.1137), (* P_O3'_60_tfo *)
(0.9040), (-0.4236), (-0.0582),
(-0.1007), (-0.0786), (-0.9918),
(-7.6624), (-25.2080), (49.5181)),
( (31.3810), (0.1400), (47.5810)), (* P *)
( (29.9860), (0.6630), (47.6290)), (* O1P *)
( (31.7210), (-0.6460), (48.8090)), (* O2P *)
( (32.4940), (1.2540), (47.2740)), (* O5' *)
( (32.5924), (2.3488), (48.2255)), (* C5' *)
( (33.3674), (2.1246), (48.9584)), (* H5' *)
( (31.5994), (2.5917), (48.6037)), (* H5'' *)
( (33.0722), (3.5577), (47.4258)), (* C4' *)
( (34.0333), (3.3761), (46.9447)), (* H4' *)
( (32.0890), (3.8338), (46.4332)), (* O4' *)
( (31.6377), (5.1787), (46.5914)), (* C1' *)
( (32.2499), (5.8016), (45.9392)), (* H1' *)
( (31.9167), (5.5319), (48.0305)), (* C2' *)
( (31.1507), (5.0820), (48.6621)), (* H2'' *)
( (32.0865), (6.8890), (48.3114)), (* O2' *)
( (31.5363), (7.4819), (47.7942)), (* H2' *)
( (33.2398), (4.8224), (48.2563)), (* C3' *)
( (33.3166), (4.5570), (49.3108)), (* H3' *)
( (34.2528), (5.7056), (47.7476)), (* O3' *)
( (28.2782), (6.3049), (42.9364)), (* N1 *)
( (30.4001), (5.8547), (43.9258)), (* N3 *)
( (29.6195), (6.1568), (42.8913)), (* C2 *)
( (29.7005), (5.7006), (45.0649)), (* C4 *)
( (28.3383), (5.8221), (45.2343)), (* C5 *)
( (27.5519), (6.1461), (44.0958)), (* C6 *)
(G (
( (30.1838), (6.3385), (41.6890)), (* N2 *)
( (27.9936), (5.5926), (46.5651)), (* N7 *)
( (30.2046), (5.3825), (46.3136)), (* N9 *)
( (29.1371), (5.3398), (47.1506)), (* C8 *)
( (26.3361), (6.3024), (44.0495)), (* O6 *)
( (27.8122), (6.5394), (42.0833)), (* H1 *)
( (29.7125), (6.5595), (40.8235)), (* H21 *)
( (31.1859), (6.2231), (41.6389)), (* H22 *)
( (28.9406), (5.1504), (48.2059))) (* H8 *)
)
)
let rGs = [rG01;rG02;rG03;rG04;rG05;rG06;rG07;rG08;rG09;rG10]
let rU
= (
( (-0.0359), (-0.8071), (0.5894), (* dgf_base_tfo *)
(-0.2669), (0.5761), (0.7726),
(-0.9631), (-0.1296), (-0.2361),
(0.1584), (8.3434), (0.5434)),
( (-0.8313), (-0.4738), (-0.2906), (* P_O3'_275_tfo *)
(0.0649), (0.4366), (-0.8973),
(0.5521), (-0.7648), (-0.3322),
(1.6833), (6.8060), (-7.0011)),
( (0.3445), (-0.7630), (0.5470), (* P_O3'_180_tfo *)
(-0.4628), (-0.6450), (-0.6082),
(0.8168), (-0.0436), (-0.5753),
(-6.8179), (-3.9778), (-5.9887)),
( (0.5855), (0.7931), (-0.1682), (* P_O3'_60_tfo *)
(0.8103), (-0.5790), (0.0906),
(-0.0255), (-0.1894), (-0.9816),
(6.1203), (-7.1051), (3.1984)),
( (2.6760), (-8.4960), (3.2880)), (* P *)
( (1.4950), (-7.6230), (3.4770)), (* O1P *)
( (2.9490), (-9.4640), (4.3740)), (* O2P *)
( (3.9730), (-7.5950), (3.0340)), (* O5' *)
( (5.2430), (-8.2420), (2.8260)), (* C5' *)
( (5.1974), (-8.8497), (1.9223)), (* H5' *)
( (5.5548), (-8.7348), (3.7469)), (* H5'' *)
( (6.3140), (-7.2060), (2.5510)), (* C4' *)
( (7.2954), (-7.6762), (2.4898)), (* H4' *)
( (6.0140), (-6.5420), (1.2890)), (* O4' *)
( (6.4190), (-5.1840), (1.3620)), (* C1' *)
( (7.1608), (-5.0495), (0.5747)), (* H1' *)
( (7.0760), (-4.9560), (2.7270)), (* C2' *)
( (6.7770), (-3.9803), (3.1099)), (* H2'' *)
( (8.4500), (-5.1930), (2.5810)), (* O2' *)
( (8.8309), (-4.8755), (1.7590)), (* H2' *)
( (6.4060), (-6.0590), (3.5580)), (* C3' *)
( (5.4021), (-5.7313), (3.8281)), (* H3' *)
( (7.1570), (-6.4240), (4.7070)), (* O3' *)
( (5.2170), (-4.3260), (1.1690)), (* N1 *)
( (4.2960), (-2.2560), (0.6290)), (* N3 *)
( (5.4330), (-3.0200), (0.7990)), (* C2 *)
( (2.9930), (-2.6780), (0.7940)), (* C4 *)
( (2.8670), (-4.0630), (1.1830)), (* C5 *)
( (3.9570), (-4.8300), (1.3550)), (* C6 *)
(U (
( (6.5470), (-2.5560), (0.6290)), (* O2 *)
( (2.0540), (-1.9000), (0.6130)), (* O4 *)
( (4.4300), (-1.3020), (0.3600)), (* H3 *)
( (1.9590), (-4.4570), (1.3250)), (* H5 *)
( (3.8460), (-5.7860), (1.6240))) (* H6 *)
)
)
let rU01
= (
( (-0.0137), (-0.8012), (0.5983), (* dgf_base_tfo *)
(-0.2523), (0.5817), (0.7733),
(-0.9675), (-0.1404), (-0.2101),
(0.2031), (8.3874), (0.4228)),
( (-0.8313), (-0.4738), (-0.2906), (* P_O3'_275_tfo *)
(0.0649), (0.4366), (-0.8973),
(0.5521), (-0.7648), (-0.3322),
(1.6833), (6.8060), (-7.0011)),
( (0.3445), (-0.7630), (0.5470), (* P_O3'_180_tfo *)
(-0.4628), (-0.6450), (-0.6082),
(0.8168), (-0.0436), (-0.5753),
(-6.8179), (-3.9778), (-5.9887)),
( (0.5855), (0.7931), (-0.1682), (* P_O3'_60_tfo *)
(0.8103), (-0.5790), (0.0906),
(-0.0255), (-0.1894), (-0.9816),
(6.1203), (-7.1051), (3.1984)),
( (2.6760), (-8.4960), (3.2880)), (* P *)
( (1.4950), (-7.6230), (3.4770)), (* O1P *)
( (2.9490), (-9.4640), (4.3740)), (* O2P *)
( (3.9730), (-7.5950), (3.0340)), (* O5' *)
( (5.2416), (-8.2422), (2.8181)), (* C5' *)
( (5.2050), (-8.8128), (1.8901)), (* H5' *)
( (5.5368), (-8.7738), (3.7227)), (* H5'' *)
( (6.3232), (-7.2037), (2.6002)), (* C4' *)
( (7.3048), (-7.6757), (2.5577)), (* H4' *)
( (6.0635), (-6.5092), (1.3456)), (* O4' *)
( (6.4697), (-5.1547), (1.4629)), (* C1' *)
( (7.2354), (-5.0043), (0.7018)), (* H1' *)
( (7.0856), (-4.9610), (2.8521)), (* C2' *)
( (6.7777), (-3.9935), (3.2487)), (* H2'' *)
( (8.4627), (-5.1992), (2.7423)), (* O2' *)
( (8.8693), (-4.8638), (1.9399)), (* H2' *)
( (6.3877), (-6.0809), (3.6362)), (* C3' *)
( (5.3770), (-5.7562), (3.8834)), (* H3' *)
( (7.1024), (-6.4754), (4.7985)), (* O3' *)
( (5.2764), (-4.2883), (1.2538)), (* N1 *)
( (4.3777), (-2.2062), (0.7229)), (* N3 *)
( (5.5069), (-2.9779), (0.9088)), (* C2 *)
( (3.0693), (-2.6246), (0.8500)), (* C4 *)
( (2.9279), (-4.0146), (1.2149)), (* C5 *)
( (4.0101), (-4.7892), (1.4017)), (* C6 *)
(U (
( (6.6267), (-2.5166), (0.7728)), (* O2 *)
( (2.1383), (-1.8396), (0.6581)), (* O4 *)
( (4.5223), (-1.2489), (0.4716)), (* H3 *)
( (2.0151), (-4.4065), (1.3290)), (* H5 *)
( (3.8886), (-5.7486), (1.6535))) (* H6 *)
)
)
let rU02
= (
( (0.5141), (0.0246), (0.8574), (* dgf_base_tfo *)
(-0.5547), (-0.7529), (0.3542),
(0.6542), (-0.6577), (-0.3734),
(-9.1111), (-3.4598), (-3.2939)),
( (-0.8313), (-0.4738), (-0.2906), (* P_O3'_275_tfo *)
(0.0649), (0.4366), (-0.8973),
(0.5521), (-0.7648), (-0.3322),
(1.6833), (6.8060), (-7.0011)),
( (0.3445), (-0.7630), (0.5470), (* P_O3'_180_tfo *)
(-0.4628), (-0.6450), (-0.6082),
(0.8168), (-0.0436), (-0.5753),
(-6.8179), (-3.9778), (-5.9887)),
( (0.5855), (0.7931), (-0.1682), (* P_O3'_60_tfo *)
(0.8103), (-0.5790), (0.0906),
(-0.0255), (-0.1894), (-0.9816),
(6.1203), (-7.1051), (3.1984)),
( (2.6760), (-8.4960), (3.2880)), (* P *)
( (1.4950), (-7.6230), (3.4770)), (* O1P *)
( (2.9490), (-9.4640), (4.3740)), (* O2P *)
( (3.9730), (-7.5950), (3.0340)), (* O5' *)
( (4.3825), (-6.6585), (4.0489)), (* C5' *)
( (4.6841), (-7.2019), (4.9443)), (* H5' *)
( (3.6189), (-5.8889), (4.1625)), (* H5'' *)
( (5.6255), (-5.9175), (3.5998)), (* C4' *)
( (5.8732), (-5.1228), (4.3034)), (* H4' *)
( (6.7337), (-6.8605), (3.5222)), (* O4' *)
( (7.5932), (-6.4923), (2.4548)), (* C1' *)
( (8.5661), (-6.2983), (2.9064)), (* H1' *)
( (7.0527), (-5.2012), (1.8322)), (* C2' *)
( (7.1627), (-5.2525), (0.7490)), (* H2'' *)
( (7.6666), (-4.1249), (2.4880)), (* O2' *)
( (8.5944), (-4.2543), (2.6981)), (* H2' *)
( (5.5661), (-5.3029), (2.2009)), (* C3' *)
( (5.0841), (-6.0018), (1.5172)), (* H3' *)
( (4.9062), (-4.0452), (2.2042)), (* O3' *)
( (7.6298), (-7.6136), (1.4752)), (* N1 *)
( (8.6945), (-8.7046), (-0.2857)), (* N3 *)
( (8.6943), (-7.6514), (0.6066)), (* C2 *)
( (7.7426), (-9.6987), (-0.3801)), (* C4 *)
( (6.6642), (-9.5742), (0.5722)), (* C5 *)
( (6.6391), (-8.5592), (1.4526)), (* C6 *)
(U (
( (9.5840), (-6.8186), (0.6136)), (* O2 *)
( (7.8505), (-10.5925), (-1.2223)), (* O4 *)
( (9.4601), (-8.7514), (-0.9277)), (* H3 *)
( (5.9281), (-10.2509), (0.5782)), (* H5 *)
( (5.8831), (-8.4931), (2.1028))) (* H6 *)
)
)
let rU03
= (
( (-0.4993), (0.0476), (0.8651), (* dgf_base_tfo *)
(0.8078), (-0.3353), (0.4847),
(0.3132), (0.9409), (0.1290),
(6.2989), (-5.2303), (-3.8577)),
( (-0.8313), (-0.4738), (-0.2906), (* P_O3'_275_tfo *)
(0.0649), (0.4366), (-0.8973),
(0.5521), (-0.7648), (-0.3322),
(1.6833), (6.8060), (-7.0011)),
( (0.3445), (-0.7630), (0.5470), (* P_O3'_180_tfo *)
(-0.4628), (-0.6450), (-0.6082),
(0.8168), (-0.0436), (-0.5753),
(-6.8179), (-3.9778), (-5.9887)),
( (0.5855), (0.7931), (-0.1682), (* P_O3'_60_tfo *)
(0.8103), (-0.5790), (0.0906),
(-0.0255), (-0.1894), (-0.9816),
(6.1203), (-7.1051), (3.1984)),
( (2.6760), (-8.4960), (3.2880)), (* P *)
( (1.4950), (-7.6230), (3.4770)), (* O1P *)
( (2.9490), (-9.4640), (4.3740)), (* O2P *)
( (3.9730), (-7.5950), (3.0340)), (* O5' *)
( (3.9938), (-6.7042), (1.9023)), (* C5' *)
( (3.2332), (-5.9343), (2.0319)), (* H5' *)
( (3.9666), (-7.2863), (0.9812)), (* H5'' *)
( (5.3098), (-5.9546), (1.8564)), (* C4' *)
( (5.3863), (-5.3702), (0.9395)), (* H4' *)
( (5.3851), (-5.0642), (3.0076)), (* O4' *)
( (6.7315), (-4.9724), (3.4462)), (* C1' *)
( (7.0033), (-3.9202), (3.3619)), (* H1' *)
( (7.5997), (-5.8018), (2.4948)), (* C2' *)
( (8.3627), (-6.3254), (3.0707)), (* H2'' *)
( (8.0410), (-4.9501), (1.4724)), (* O2' *)
( (8.2781), (-4.0644), (1.7570)), (* H2' *)
( (6.5701), (-6.8129), (1.9714)), (* C3' *)
( (6.4186), (-7.5809), (2.7299)), (* H3' *)
( (6.9357), (-7.3841), (0.7235)), (* O3' *)
( (6.8024), (-5.4718), (4.8475)), (* N1 *)
( (7.9218), (-5.5700), (6.8877)), (* N3 *)
( (7.8908), (-5.0886), (5.5944)), (* C2 *)
( (6.9789), (-6.3827), (7.4823)), (* C4 *)
( (5.8742), (-6.7319), (6.6202)), (* C5 *)
( (5.8182), (-6.2769), (5.3570)), (* C6 *)
(U (
( (8.7747), (-4.3728), (5.1568)), (* O2 *)
( (7.1154), (-6.7509), (8.6509)), (* O4 *)
( (8.7055), (-5.3037), (7.4491)), (* H3 *)
( (5.1416), (-7.3178), (6.9665)), (* H5 *)
( (5.0441), (-6.5310), (4.7784))) (* H6 *)
)
)
let rU04
= (
( (-0.5669), (-0.8012), (0.1918), (* dgf_base_tfo *)
(-0.8129), (0.5817), (0.0273),
(-0.1334), (-0.1404), (-0.9811),
(-0.3279), (8.3874), (0.3355)),
( (-0.8313), (-0.4738), (-0.2906), (* P_O3'_275_tfo *)
(0.0649), (0.4366), (-0.8973),
(0.5521), (-0.7648), (-0.3322),
(1.6833), (6.8060), (-7.0011)),
( (0.3445), (-0.7630), (0.5470), (* P_O3'_180_tfo *)
(-0.4628), (-0.6450), (-0.6082),
(0.8168), (-0.0436), (-0.5753),
(-6.8179), (-3.9778), (-5.9887)),
( (0.5855), (0.7931), (-0.1682), (* P_O3'_60_tfo *)
(0.8103), (-0.5790), (0.0906),
(-0.0255), (-0.1894), (-0.9816),
(6.1203), (-7.1051), (3.1984)),
( (2.6760), (-8.4960), (3.2880)), (* P *)
( (1.4950), (-7.6230), (3.4770)), (* O1P *)
( (2.9490), (-9.4640), (4.3740)), (* O2P *)
( (3.9730), (-7.5950), (3.0340)), (* O5' *)
( (5.2416), (-8.2422), (2.8181)), (* C5' *)
( (5.2050), (-8.8128), (1.8901)), (* H5' *)
( (5.5368), (-8.7738), (3.7227)), (* H5'' *)
( (6.3232), (-7.2037), (2.6002)), (* C4' *)
( (7.3048), (-7.6757), (2.5577)), (* H4' *)
( (6.0635), (-6.5092), (1.3456)), (* O4' *)
( (6.4697), (-5.1547), (1.4629)), (* C1' *)
( (7.2354), (-5.0043), (0.7018)), (* H1' *)
( (7.0856), (-4.9610), (2.8521)), (* C2' *)
( (6.7777), (-3.9935), (3.2487)), (* H2'' *)
( (8.4627), (-5.1992), (2.7423)), (* O2' *)
( (8.8693), (-4.8638), (1.9399)), (* H2' *)
( (6.3877), (-6.0809), (3.6362)), (* C3' *)
( (5.3770), (-5.7562), (3.8834)), (* H3' *)
( (7.1024), (-6.4754), (4.7985)), (* O3' *)
( (5.2764), (-4.2883), (1.2538)), (* N1 *)
( (3.8961), (-3.0896), (-0.1893)), (* N3 *)
( (5.0095), (-3.8907), (-0.0346)), (* C2 *)
( (3.0480), (-2.6632), (0.8116)), (* C4 *)
( (3.4093), (-3.1310), (2.1292)), (* C5 *)
( (4.4878), (-3.9124), (2.3088)), (* C6 *)
(U (
( (5.7005), (-4.2164), (-0.9842)), (* O2 *)
( (2.0800), (-1.9458), (0.5503)), (* O4 *)
( (3.6834), (-2.7882), (-1.1190)), (* H3 *)
( (2.8508), (-2.8721), (2.9172)), (* H5 *)
( (4.7188), (-4.2247), (3.2295))) (* H6 *)
)
)
let rU05
= (
( (-0.6298), (0.0246), (0.7763), (* dgf_base_tfo *)
(-0.5226), (-0.7529), (-0.4001),
(0.5746), (-0.6577), (0.4870),
(-0.0208), (-3.4598), (-9.6882)),
( (-0.8313), (-0.4738), (-0.2906), (* P_O3'_275_tfo *)
(0.0649), (0.4366), (-0.8973),
(0.5521), (-0.7648), (-0.3322),
(1.6833), (6.8060), (-7.0011)),
( (0.3445), (-0.7630), (0.5470), (* P_O3'_180_tfo *)
(-0.4628), (-0.6450), (-0.6082),
(0.8168), (-0.0436), (-0.5753),
(-6.8179), (-3.9778), (-5.9887)),
( (0.5855), (0.7931), (-0.1682), (* P_O3'_60_tfo *)
(0.8103), (-0.5790), (0.0906),
(-0.0255), (-0.1894), (-0.9816),
(6.1203), (-7.1051), (3.1984)),
( (2.6760), (-8.4960), (3.2880)), (* P *)
( (1.4950), (-7.6230), (3.4770)), (* O1P *)
( (2.9490), (-9.4640), (4.3740)), (* O2P *)
( (3.9730), (-7.5950), (3.0340)), (* O5' *)
( (4.3825), (-6.6585), (4.0489)), (* C5' *)
( (4.6841), (-7.2019), (4.9443)), (* H5' *)
( (3.6189), (-5.8889), (4.1625)), (* H5'' *)
( (5.6255), (-5.9175), (3.5998)), (* C4' *)
( (5.8732), (-5.1228), (4.3034)), (* H4' *)
( (6.7337), (-6.8605), (3.5222)), (* O4' *)
( (7.5932), (-6.4923), (2.4548)), (* C1' *)
( (8.5661), (-6.2983), (2.9064)), (* H1' *)
( (7.0527), (-5.2012), (1.8322)), (* C2' *)
( (7.1627), (-5.2525), (0.7490)), (* H2'' *)
( (7.6666), (-4.1249), (2.4880)), (* O2' *)
( (8.5944), (-4.2543), (2.6981)), (* H2' *)
( (5.5661), (-5.3029), (2.2009)), (* C3' *)
( (5.0841), (-6.0018), (1.5172)), (* H3' *)
( (4.9062), (-4.0452), (2.2042)), (* O3' *)
( (7.6298), (-7.6136), (1.4752)), (* N1 *)
( (8.5977), (-9.5977), (0.7329)), (* N3 *)
( (8.5951), (-8.5745), (1.6594)), (* C2 *)
( (7.7372), (-9.7371), (-0.3364)), (* C4 *)
( (6.7596), (-8.6801), (-0.4476)), (* C5 *)
( (6.7338), (-7.6721), (0.4408)), (* C6 *)
(U (
( (9.3993), (-8.5377), (2.5743)), (* O2 *)
( (7.8374), (-10.6990), (-1.1008)), (* O4 *)
( (9.2924), (-10.3081), (0.8477)), (* H3 *)
( (6.0932), (-8.6982), (-1.1929)), (* H5 *)
( (6.0481), (-6.9515), (0.3446))) (* H6 *)
)
)
let rU06
= (
( (-0.9837), (0.0476), (-0.1733), (* dgf_base_tfo *)
(-0.1792), (-0.3353), (0.9249),
(-0.0141), (0.9409), (0.3384),
(5.7793), (-5.2303), (4.5997)),
( (-0.8313), (-0.4738), (-0.2906), (* P_O3'_275_tfo *)
(0.0649), (0.4366), (-0.8973),
(0.5521), (-0.7648), (-0.3322),
(1.6833), (6.8060), (-7.0011)),
( (0.3445), (-0.7630), (0.5470), (* P_O3'_180_tfo *)
(-0.4628), (-0.6450), (-0.6082),
(0.8168), (-0.0436), (-0.5753),
(-6.8179), (-3.9778), (-5.9887)),
( (0.5855), (0.7931), (-0.1682), (* P_O3'_60_tfo *)
(0.8103), (-0.5790), (0.0906),
(-0.0255), (-0.1894), (-0.9816),
(6.1203), (-7.1051), (3.1984)),
( (2.6760), (-8.4960), (3.2880)), (* P *)
( (1.4950), (-7.6230), (3.4770)), (* O1P *)
( (2.9490), (-9.4640), (4.3740)), (* O2P *)
( (3.9730), (-7.5950), (3.0340)), (* O5' *)
( (3.9938), (-6.7042), (1.9023)), (* C5' *)
( (3.2332), (-5.9343), (2.0319)), (* H5' *)
( (3.9666), (-7.2863), (0.9812)), (* H5'' *)
( (5.3098), (-5.9546), (1.8564)), (* C4' *)
( (5.3863), (-5.3702), (0.9395)), (* H4' *)
( (5.3851), (-5.0642), (3.0076)), (* O4' *)
( (6.7315), (-4.9724), (3.4462)), (* C1' *)
( (7.0033), (-3.9202), (3.3619)), (* H1' *)
( (7.5997), (-5.8018), (2.4948)), (* C2' *)
( (8.3627), (-6.3254), (3.0707)), (* H2'' *)
( (8.0410), (-4.9501), (1.4724)), (* O2' *)
( (8.2781), (-4.0644), (1.7570)), (* H2' *)
( (6.5701), (-6.8129), (1.9714)), (* C3' *)
( (6.4186), (-7.5809), (2.7299)), (* H3' *)
( (6.9357), (-7.3841), (0.7235)), (* O3' *)
( (6.8024), (-5.4718), (4.8475)), (* N1 *)
( (6.6920), (-5.0495), (7.1354)), (* N3 *)
( (6.6201), (-4.5500), (5.8506)), (* C2 *)
( (6.9254), (-6.3614), (7.4926)), (* C4 *)
( (7.1046), (-7.2543), (6.3718)), (* C5 *)
( (7.0391), (-6.7951), (5.1106)), (* C6 *)
(U (
( (6.4083), (-3.3696), (5.6340)), (* O2 *)
( (6.9679), (-6.6901), (8.6800)), (* O4 *)
( (6.5626), (-4.3957), (7.8812)), (* H3 *)
( (7.2781), (-8.2254), (6.5350)), (* H5 *)
( (7.1657), (-7.4312), (4.3503))) (* H6 *)
)
)
let rU07
= (
( (-0.9434), (0.3172), (0.0971), (* dgf_base_tfo *)
(0.2294), (0.4125), (0.8816),
(0.2396), (0.8539), (-0.4619),
(8.3625), (-52.7147), (1.3745)),
( (0.2765), (-0.1121), (-0.9545), (* P_O3'_275_tfo *)
(-0.8297), (0.4733), (-0.2959),
(0.4850), (0.8737), (0.0379),
(-14.7774), (-45.2464), (21.9088)),
( (0.1063), (-0.6334), (-0.7665), (* P_O3'_180_tfo *)
(-0.5932), (-0.6591), (0.4624),
(-0.7980), (0.4055), (-0.4458),
(43.7634), (4.3296), (28.4890)),
( (0.7136), (-0.5032), (-0.4873), (* P_O3'_60_tfo *)
(0.6803), (0.3317), (0.6536),
(-0.1673), (-0.7979), (0.5791),
(-17.1858), (41.4390), (-27.0751)),
( (21.3880), (15.0780), (45.5770)), (* P *)
( (21.9980), (14.5500), (46.8210)), (* O1P *)
( (21.1450), (14.0270), (44.5420)), (* O2P *)
( (22.1250), (16.3600), (44.9460)), (* O5' *)
( (21.5037), (16.8594), (43.7323)), (* C5' *)
( (20.8147), (17.6663), (43.9823)), (* H5' *)
( (21.1086), (16.0230), (43.1557)), (* H5'' *)
( (22.5654), (17.4874), (42.8616)), (* C4' *)
( (22.1584), (17.7243), (41.8785)), (* H4' *)
( (23.0557), (18.6826), (43.4751)), (* O4' *)
( (24.4788), (18.6151), (43.6455)), (* C1' *)
( (24.9355), (19.0840), (42.7739)), (* H1' *)
( (24.7958), (17.1427), (43.6474)), (* C2' *)
( (24.5652), (16.7400), (44.6336)), (* H2'' *)
( (26.1041), (16.8773), (43.2455)), (* O2' *)
( (26.7516), (17.5328), (43.5149)), (* H2' *)
( (23.8109), (16.5979), (42.6377)), (* C3' *)
( (23.5756), (15.5686), (42.9084)), (* H3' *)
( (24.2890), (16.7447), (41.2729)), (* O3' *)
( (24.9420), (19.2174), (44.8923)), (* N1 *)
( (25.2655), (20.5636), (44.8883)), (* N3 *)
( (25.1663), (21.2219), (43.8561)), (* C2 *)
( (25.6911), (21.1219), (46.0494)), (* C4 *)
( (25.8051), (20.4068), (47.2048)), (* C5 *)
( (26.2093), (20.9962), (48.2534)), (* C6 *)
(U (
( (25.4692), (19.0221), (47.2053)), (* O2 *)
( (25.0502), (18.4827), (46.0370)), (* O4 *)
( (25.9599), (22.1772), (46.0966)), (* H3 *)
( (25.5545), (18.4409), (48.1234)), (* H5 *)
( (24.7854), (17.4265), (45.9883))) (* H6 *)
)
)
let rU08
= (
( (-0.0080), (-0.7928), (0.6094), (* dgf_base_tfo *)
(-0.7512), (0.4071), (0.5197),
(-0.6601), (-0.4536), (-0.5988),
(44.1482), (30.7036), (2.1088)),
( (0.2765), (-0.1121), (-0.9545), (* P_O3'_275_tfo *)
(-0.8297), (0.4733), (-0.2959),
(0.4850), (0.8737), (0.0379),
(-14.7774), (-45.2464), (21.9088)),
( (0.1063), (-0.6334), (-0.7665), (* P_O3'_180_tfo *)
(-0.5932), (-0.6591), (0.4624),
(-0.7980), (0.4055), (-0.4458),
(43.7634), (4.3296), (28.4890)),
( (0.7136), (-0.5032), (-0.4873), (* P_O3'_60_tfo *)
(0.6803), (0.3317), (0.6536),
(-0.1673), (-0.7979), (0.5791),
(-17.1858), (41.4390), (-27.0751)),
( (21.3880), (15.0780), (45.5770)), (* P *)
( (21.9980), (14.5500), (46.8210)), (* O1P *)
( (21.1450), (14.0270), (44.5420)), (* O2P *)
( (22.1250), (16.3600), (44.9460)), (* O5' *)
( (23.5096), (16.1227), (44.5783)), (* C5' *)
( (23.5649), (15.8588), (43.5222)), (* H5' *)
( (23.9621), (15.4341), (45.2919)), (* H5'' *)
( (24.2805), (17.4138), (44.7151)), (* C4' *)
( (25.3492), (17.2309), (44.6030)), (* H4' *)
( (23.8497), (18.3471), (43.7208)), (* O4' *)
( (23.4090), (19.5681), (44.3321)), (* C1' *)
( (24.2595), (20.2496), (44.3524)), (* H1' *)
( (23.0418), (19.1813), (45.7407)), (* C2' *)
( (22.0532), (18.7224), (45.7273)), (* H2'' *)
( (23.1307), (20.2521), (46.6291)), (* O2' *)
( (22.8888), (21.1051), (46.2611)), (* H2' *)
( (24.0799), (18.1326), (46.0700)), (* C3' *)
( (23.6490), (17.4370), (46.7900)), (* H3' *)
( (25.3329), (18.7227), (46.5109)), (* O3' *)
( (22.2515), (20.1624), (43.6698)), (* N1 *)
( (22.4760), (21.0609), (42.6406)), (* N3 *)
( (23.6229), (21.3462), (42.3061)), (* C2 *)
( (21.3986), (21.6081), (42.0236)), (* C4 *)
( (20.1189), (21.3012), (42.3804)), (* C5 *)
( (19.1599), (21.8516), (41.7578)), (* C6 *)
(U (
( (19.8919), (20.3745), (43.4387)), (* O2 *)
( (20.9790), (19.8423), (44.0440)), (* O4 *)
( (21.5235), (22.3222), (41.2097)), (* H3 *)
( (18.8732), (20.1200), (43.7312)), (* H5 *)
( (20.8545), (19.1313), (44.8608))) (* H6 *)
)
)
let rU09
= (
( (-0.0317), (0.1374), (0.9900), (* dgf_base_tfo *)
(-0.3422), (-0.9321), (0.1184),
(0.9391), (-0.3351), (0.0765),
(-32.1929), (25.8198), (-28.5088)),
( (0.2765), (-0.1121), (-0.9545), (* P_O3'_275_tfo *)
(-0.8297), (0.4733), (-0.2959),
(0.4850), (0.8737), (0.0379),
(-14.7774), (-45.2464), (21.9088)),
( (0.1063), (-0.6334), (-0.7665), (* P_O3'_180_tfo *)
(-0.5932), (-0.6591), (0.4624),
(-0.7980), (0.4055), (-0.4458),
(43.7634), (4.3296), (28.4890)),
( (0.7136), (-0.5032), (-0.4873), (* P_O3'_60_tfo *)
(0.6803), (0.3317), (0.6536),
(-0.1673), (-0.7979), (0.5791),
(-17.1858), (41.4390), (-27.0751)),
( (21.3880), (15.0780), (45.5770)), (* P *)
( (21.9980), (14.5500), (46.8210)), (* O1P *)
( (21.1450), (14.0270), (44.5420)), (* O2P *)
( (22.1250), (16.3600), (44.9460)), (* O5' *)
( (21.5037), (16.8594), (43.7323)), (* C5' *)
( (20.8147), (17.6663), (43.9823)), (* H5' *)
( (21.1086), (16.0230), (43.1557)), (* H5'' *)
( (22.5654), (17.4874), (42.8616)), (* C4' *)
( (23.0565), (18.3036), (43.3915)), (* H4' *)
( (23.5375), (16.5054), (42.4925)), (* O4' *)
( (23.6574), (16.4257), (41.0649)), (* C1' *)
( (24.4701), (17.0882), (40.7671)), (* H1' *)
( (22.3525), (16.9643), (40.5396)), (* C2' *)
( (21.5993), (16.1799), (40.6133)), (* H2'' *)
( (22.4693), (17.4849), (39.2515)), (* O2' *)
( (23.0899), (17.0235), (38.6827)), (* H2' *)
( (22.0341), (18.0633), (41.5279)), (* C3' *)
( (20.9509), (18.1709), (41.5846)), (* H3' *)
( (22.7249), (19.3020), (41.2100)), (* O3' *)
( (23.8580), (15.0648), (40.5757)), (* N1 *)
( (25.1556), (14.5982), (40.4523)), (* N3 *)
( (26.1047), (15.3210), (40.7448)), (* C2 *)
( (25.3391), (13.3315), (40.0020)), (* C4 *)
( (24.2974), (12.5148), (39.6749)), (* C5 *)
( (24.5450), (11.3410), (39.2610)), (* C6 *)
(U (
( (22.9633), (12.9979), (39.8053)), (* O2 *)
( (22.8009), (14.2648), (40.2524)), (* O4 *)
( (26.3414), (12.9194), (39.8855)), (* H3 *)
( (22.1227), (12.3533), (39.5486)), (* H5 *)
( (21.7989), (14.6788), (40.3650))) (* H6 *)
)
)
let rU10
= (
( (-0.9674), (0.1021), (-0.2318), (* dgf_base_tfo *)
(-0.2514), (-0.2766), (0.9275),
(0.0306), (0.9555), (0.2933),
(27.8571), (-42.1305), (-24.4563)),
( (0.2765), (-0.1121), (-0.9545), (* P_O3'_275_tfo *)
(-0.8297), (0.4733), (-0.2959),
(0.4850), (0.8737), (0.0379),
(-14.7774), (-45.2464), (21.9088)),
( (0.1063), (-0.6334), (-0.7665), (* P_O3'_180_tfo *)
(-0.5932), (-0.6591), (0.4624),
(-0.7980), (0.4055), (-0.4458),
(43.7634), (4.3296), (28.4890)),
( (0.7136), (-0.5032), (-0.4873), (* P_O3'_60_tfo *)
(0.6803), (0.3317), (0.6536),
(-0.1673), (-0.7979), (0.5791),
(-17.1858), (41.4390), (-27.0751)),
( (21.3880), (15.0780), (45.5770)), (* P *)
( (21.9980), (14.5500), (46.8210)), (* O1P *)
( (21.1450), (14.0270), (44.5420)), (* O2P *)
( (22.1250), (16.3600), (44.9460)), (* O5' *)
( (23.5096), (16.1227), (44.5783)), (* C5' *)
( (23.5649), (15.8588), (43.5222)), (* H5' *)
( (23.9621), (15.4341), (45.2919)), (* H5'' *)
( (24.2805), (17.4138), (44.7151)), (* C4' *)
( (23.8509), (18.1819), (44.0720)), (* H4' *)
( (24.2506), (17.8583), (46.0741)), (* O4' *)
( (25.5830), (18.0320), (46.5775)), (* C1' *)
( (25.8569), (19.0761), (46.4256)), (* H1' *)
( (26.4410), (17.1555), (45.7033)), (* C2' *)
( (26.3459), (16.1253), (46.0462)), (* H2'' *)
( (27.7649), (17.5888), (45.6478)), (* O2' *)
( (28.1004), (17.9719), (46.4616)), (* H2' *)
( (25.7796), (17.2997), (44.3513)), (* C3' *)
( (25.9478), (16.3824), (43.7871)), (* H3' *)
( (26.2154), (18.4984), (43.6541)), (* O3' *)
( (25.7321), (17.6281), (47.9726)), (* N1 *)
( (25.5136), (18.5779), (48.9560)), (* N3 *)
( (25.2079), (19.7276), (48.6503)), (* C2 *)
( (25.6482), (18.1987), (50.2518)), (* C4 *)
( (25.9847), (16.9266), (50.6092)), (* C5 *)
( (26.0918), (16.6439), (51.8416)), (* C6 *)
(U (
( (26.2067), (15.9515), (49.5943)), (* O2 *)
( (26.0713), (16.3497), (48.3080)), (* O4 *)
( (25.4890), (18.9105), (51.0618)), (* H3 *)
( (26.4742), (14.9310), (49.8682)), (* H5 *)
( (26.2346), (15.6394), (47.4975))) (* H6 *)
)
)
let rUs = [rU01;rU02;rU03;rU04;rU05;rU06;rU07;rU08;rU09;rU10]
let rG'
= (
( (-0.2067), (-0.0264), (0.9780), (* dgf_base_tfo *)
(0.9770), (-0.0586), (0.2049),
(0.0519), (0.9979), (0.0379),
(1.0331), (-46.8078), (-36.4742)),
( (-0.8644), (-0.4956), (-0.0851), (* P_O3'_275_tfo *)
(-0.0427), (0.2409), (-0.9696),
(0.5010), (-0.8345), (-0.2294),
(4.0167), (54.5377), (12.4779)),
( (0.3706), (-0.6167), (0.6945), (* P_O3'_180_tfo *)
(-0.2867), (-0.7872), (-0.5460),
(0.8834), (0.0032), (-0.4686),
(-52.9020), (18.6313), (-0.6709)),
( (0.4155), (0.9025), (-0.1137), (* P_O3'_60_tfo *)
(0.9040), (-0.4236), (-0.0582),
(-0.1007), (-0.0786), (-0.9918),
(-7.6624), (-25.2080), (49.5181)),
( (31.3810), (0.1400), (47.5810)), (* P *)
( (29.9860), (0.6630), (47.6290)), (* O1P *)
( (31.7210), (-0.6460), (48.8090)), (* O2P *)
( (32.4940), (1.2540), (47.2740)), (* O5' *)
( (32.1610), (2.2370), (46.2560)), (* C5' *)
( (31.2986), (2.8190), (46.5812)), (* H5' *)
( (32.0980), (1.7468), (45.2845)), (* H5'' *)
( (33.3476), (3.1959), (46.1947)), (* C4' *)
( (33.2668), (3.8958), (45.3630)), (* H4' *)
( (33.3799), (3.9183), (47.4216)), (* O4' *)
( (34.6515), (3.7222), (48.0398)), (* C1' *)
( (35.2947), (4.5412), (47.7180)), (* H1' *)
( (35.1756), (2.4228), (47.4827)), (* C2' *)
( (34.6778), (1.5937), (47.9856)), (* H2'' *)
( (36.5631), (2.2672), (47.4798)), (* O2' *)
( (37.0163), (2.6579), (48.2305)), (* H2' *)
( (34.6953), (2.5043), (46.0448)), (* C3' *)
( (34.5444), (1.4917), (45.6706)), (* H3' *)
( (35.6679), (3.3009), (45.3487)), (* O3' *)
( (37.4804), (4.0914), (52.2559)), (* N1 *)
( (36.9670), (4.1312), (49.9281)), (* N3 *)
( (37.8045), (4.2519), (50.9550)), (* C2 *)
( (35.7171), (3.8264), (50.3222)), (* C4 *)
( (35.2668), (3.6420), (51.6115)), (* C5 *)
( (36.2037), (3.7829), (52.6706)), (* C6 *)
(G (
( (39.0869), (4.5552), (50.7092)), (* N2 *)
( (33.9075), (3.3338), (51.6102)), (* N7 *)
( (34.6126), (3.6358), (49.5108)), (* N9 *)
( (33.5805), (3.3442), (50.3425)), (* C8 *)
( (35.9958), (3.6512), (53.8724)), (* O6 *)
( (38.2106), (4.2053), (52.9295)), (* H1 *)
( (39.8218), (4.6863), (51.3896)), (* H21 *)
( (39.3420), (4.6857), (49.7407)), (* H22 *)
( (32.5194), (3.1070), (50.2664))) (* H8 *)
)
)
let rU'
= (
( (-0.0109), (0.5907), (0.8068), (* dgf_base_tfo *)
(0.2217), (-0.7853), (0.5780),
(0.9751), (0.1852), (-0.1224),
(-1.4225), (-11.0956), (-2.5217)),
( (-0.8313), (-0.4738), (-0.2906), (* P_O3'_275_tfo *)
(0.0649), (0.4366), (-0.8973),
(0.5521), (-0.7648), (-0.3322),
(1.6833), (6.8060), (-7.0011)),
( (0.3445), (-0.7630), (0.5470), (* P_O3'_180_tfo *)
(-0.4628), (-0.6450), (-0.6082),
(0.8168), (-0.0436), (-0.5753),
(-6.8179), (-3.9778), (-5.9887)),
( (0.5855), (0.7931), (-0.1682), (* P_O3'_60_tfo *)
(0.8103), (-0.5790), (0.0906),
(-0.0255), (-0.1894), (-0.9816),
(6.1203), (-7.1051), (3.1984)),
( (2.6760), (-8.4960), (3.2880)), (* P *)
( (1.4950), (-7.6230), (3.4770)), (* O1P *)
( (2.9490), (-9.4640), (4.3740)), (* O2P *)
( (3.9730), (-7.5950), (3.0340)), (* O5' *)
( (5.2430), (-8.2420), (2.8260)), (* C5' *)
( (5.1974), (-8.8497), (1.9223)), (* H5' *)
( (5.5548), (-8.7348), (3.7469)), (* H5'' *)
( (6.3140), (-7.2060), (2.5510)), (* C4' *)
( (5.8744), (-6.2116), (2.4731)), (* H4' *)
( (7.2798), (-7.2260), (3.6420)), (* O4' *)
( (8.5733), (-6.9410), (3.1329)), (* C1' *)
( (8.9047), (-6.0374), (3.6446)), (* H1' *)
( (8.4429), (-6.6596), (1.6327)), (* C2' *)
( (9.2880), (-7.1071), (1.1096)), (* H2'' *)
( (8.2502), (-5.2799), (1.4754)), (* O2' *)
( (8.7676), (-4.7284), (2.0667)), (* H2' *)
( (7.1642), (-7.4416), (1.3021)), (* C3' *)
( (7.4125), (-8.5002), (1.2260)), (* H3' *)
( (6.5160), (-6.9772), (0.1267)), (* O3' *)
( (9.4531), (-8.1107), (3.4087)), (* N1 *)
( (11.5931), (-9.0015), (3.6357)), (* N3 *)
( (10.8101), (-7.8950), (3.3748)), (* C2 *)
( (11.1439), (-10.2744), (3.9206)), (* C4 *)
( (9.7056), (-10.4026), (3.9332)), (* C5 *)
( (8.9192), (-9.3419), (3.6833)), (* C6 *)
(U (
( (11.3013), (-6.8063), (3.1326)), (* O2 *)
( (11.9431), (-11.1876), (4.1375)), (* O4 *)
( (12.5840), (-8.8673), (3.6158)), (* H3 *)
( (9.2891), (-11.2898), (4.1313)), (* H5 *)
( (7.9263), (-9.4537), (3.6977))) (* H6 *)
)
)
(* -- PARTIAL INSTANTIATIONS ------------------------------------------------*)
type var = intg*tfo*nuc
let mk_var i t n = (i,t,n : var)
let absolute_pos (i,t,n: var) p = tfo_apply t p
let atom_pos atom (i,t,n: var) = absolute_pos (i,t,n) (atom n)
let rec get_var id ((i,t,n : var)::lst) =
if id = i then (i,t,n) else get_var id lst
(* -- SEARCH ----------------------------------------------------------------*)
(* Sequential backtracking algorithm *)
let rec search partial_inst l constraint =
match l with
[] -> [partial_inst]
| (h::t) ->
let rec try_assignments = function
[] -> []
| v::vs ->
if constraint v partial_inst then
(search (v::partial_inst) t constraint) @ (try_assignments vs)
else
try_assignments vs
in
try_assignments (h partial_inst)
(* -- DOMAINS ---------------------------------------------------------------*)
(* Primary structure: strand A CUGCCACGUCUG, strand B CAGACGUGGCAG
Secondary structure: strand A CUGCCACGUCUG
||||||||||||
GACGGUGCAGAC strand B
Tertiary structure:
5' end of strand A C1----G12 3' end of strand B
U2-------A11
G3-------C10
C4-----G9
C5---G8
A6
G6-C7
C5----G8
A4-------U9
G3--------C10
A2-------U11
5' end of strand B C1----G12 3' end of strand A
"helix", "stacked" and "connected" describe the spatial relationship
between two consecutive nucleotides. E.g. the nucleotides C1 and U2
from the strand A.
"wc" (stands for Watson-Crick and is a type of base-pairing),
and "wc-dumas" describe the spatial relationship between
nucleotides from two chains that are growing in opposite directions.
E.g. the nucleotides C1 from strand A and G12 from strand B.
*)
(* Dynamic Domains *)
(* Given,
"refnuc" a nucleotide which is already positioned,
"nucl" the nucleotide to be placed,
and "tfo" a transformation matrix which expresses the desired
relationship between "refnuc" and "nucl",
the function "dgf-base" computes the transformation matrix that
places the nucleotide "nucl" in the given relationship to "refnuc".
*)
let
dgf_base tfo v nucl
= let (i,t,n) = v in
let x = if is_A n then
tfo_align (atom_pos nuc_C1' v)
(atom_pos rA_N9 v)
(atom_pos nuc_C4 v)
else if is_C n then
tfo_align (atom_pos nuc_C1' v)
(atom_pos nuc_N1 v)
(atom_pos nuc_C2 v)
else if is_G n then
tfo_align (atom_pos nuc_C1' v)
(atom_pos rG_N9 v)
(atom_pos nuc_C4 v)
else
tfo_align (atom_pos nuc_C1' v)
(atom_pos nuc_N1 v)
(atom_pos nuc_C2 v)
in
tfo_combine (nuc_dgf_base_tfo nucl)
(tfo_combine tfo (tfo_inv_ortho x))
(* Placement of first nucleotide. *)
let
reference n i partial_inst = [ mk_var i tfo_id n ]
(* The transformation matrix for wc is from:
Chandrasekaran R. et al (1989) A Re-Examination of the Crystal
Structure of A-DNA Using Fiber Diffraction Data. J. Biomol.
Struct. & Dynamics 6(6):1189-1202.
*)
let wc_tfo
= (
(-1.0000), (0.0028), (-0.0019),
(0.0028), (0.3468), (-0.9379),
(-0.0019), (-0.9379), (-0.3468),
(-0.0080), (6.0730), (8.7208)
)
let
wc nucl i j partial_inst
= [ mk_var i (dgf_base wc_tfo (get_var j partial_inst) nucl) nucl ]
let wc_dumas_tfo
= (
(-0.9737), (-0.1834), (0.1352),
(-0.1779), (0.2417), (-0.9539),
(0.1422), (-0.9529), (-0.2679),
(0.4837), (6.2649), (8.0285)
)
let
wc_dumas nucl i j partial_inst
= [ mk_var i (dgf_base wc_dumas_tfo (get_var j partial_inst) nucl) nucl ]
let helix5'_tfo
= (
(0.9886), (-0.0961), (0.1156),
(0.1424), (0.8452), (-0.5152),
(-0.0482), (0.5258), (0.8492),
(-3.8737), (0.5480), (3.8024)
)
let
helix5' nucl i j partial_inst
= [ mk_var i (dgf_base helix5'_tfo (get_var j partial_inst) nucl) nucl ]
let helix3'_tfo
= (
(0.9886), (0.1424), (-0.0482),
(-0.0961), (0.8452), (0.5258),
(0.1156), (-0.5152), (0.8492),
(3.4426), (2.0474), (-3.7042)
)
let
helix3' nucl i j partial_inst
= [ mk_var i (dgf_base helix3'_tfo (get_var j partial_inst) nucl) nucl ]
let g37_a38_tfo
= (
(0.9991), (0.0164), (-0.0387),
(-0.0375), (0.7616), (-0.6470),
(0.0189), (0.6478), (0.7615),
(-3.3018), (0.9975), (2.5585)
)
let
g37_a38 nucl i j partial_inst
= mk_var i (dgf_base g37_a38_tfo (get_var j partial_inst) nucl) nucl
let
stacked5' nucl i j partial_inst
= (g37_a38 nucl i j partial_inst) :: (helix5' nucl i j partial_inst)
let a38_g37_tfo
= (
(0.9991), (-0.0375), (0.0189),
(0.0164), (0.7616), (0.6478),
(-0.0387), (-0.6470), (0.7615),
(3.3819), (0.7718), (-2.5321)
)
let
a38_g37 nucl i j partial_inst
= mk_var i (dgf_base a38_g37_tfo (get_var j partial_inst) nucl) nucl
let
stacked3' nucl i j partial_inst
= (a38_g37 nucl i j partial_inst) :: (helix3' nucl i j partial_inst)
let
p_o3' nucls i j partial_inst
= let refnuc = get_var j partial_inst in
let align = tfo_inv_ortho
(tfo_align (atom_pos nuc_O3' refnuc)
(atom_pos nuc_C3' refnuc)
(atom_pos nuc_C4' refnuc)) in
let rec generate domains = function
[] -> domains
| n::ns ->
generate
((mk_var i (tfo_combine (nuc_p_o3'_60_tfo n) align) n)::
(mk_var i (tfo_combine (nuc_p_o3'_180_tfo n) align) n)::
(mk_var i (tfo_combine (nuc_p_o3'_275_tfo n) align) n)::domains)
ns
in
generate [] nucls
(* -- PROBLEM STATEMENT -----------------------------------------------------*)
(* Define anticodon problem -- Science 253:1255 Figure 3a, 3b and 3c *)
let
anticodon_domains
= [
reference rC 27;
helix5' rC 28 27;
helix5' rA 29 28;
helix5' rG 30 29;
helix5' rA 31 30;
wc rU 39 31;
helix5' rC 40 39;
helix5' rU 41 40;
helix5' rG 42 41;
helix5' rG 43 42;
stacked3' rA 38 39;
stacked3' rG 37 38;
stacked3' rA 36 37;
stacked3' rA 35 36;
stacked3' rG 34 35; (* <-. Distance *)
p_o3' rCs 32 31; (* | Constraint *)
p_o3' rUs 33 32 (* <-' 3.0 Angstroms *)
]
(* Anticodon constraint *)
let
anticodon_constraint (i,t,n as v) partial_inst =
let rec dist j = let p = atom_pos nuc_P (get_var j partial_inst) in
let o3' = atom_pos nuc_O3' v in
pt_dist p o3'
in
if i = 33 then
(dist 34) <= 3.0
else
true
let
anticodon () = search [] anticodon_domains anticodon_constraint
(* Define pseudoknot problem -- Science 253:1255 Figure 4a and 4b *)
let
pseudoknot_domains
= [
reference rA 23;
wc_dumas rU 8 23;
helix3' rG 22 23;
wc_dumas rC 9 22;
helix3' rG 21 22;
wc_dumas rC 10 21;
helix3' rC 20 21;
wc_dumas rG 11 20;
helix3' rU' 19 20; (* <-. *)
wc_dumas rA 12 19; (* | Distance *)
(* | Constraint *)
(* Helix 1 | 4.0 Angstroms *)
helix3' rC 3 19; (* | *)
wc_dumas rG 13 3; (* | *)
helix3' rC 2 3; (* | *)
wc_dumas rG 14 2; (* | *)
helix3' rC 1 2; (* | *)
wc_dumas rG' 15 1; (* | *)
(* | *)
(* L2 LOOP | *)
p_o3' rUs 16 15; (* | *)
p_o3' rCs 17 16; (* | *)
p_o3' rAs 18 17; (* <-' *)
(* *)
(* L1 LOOP *)
helix3' rU 7 8; (* <-. *)
p_o3' rCs 4 3; (* | Constraint *)
stacked5' rU 5 4; (* | 4.5 Angstroms *)
stacked5' rC 6 5 (* <-' *)
]
(* Pseudoknot constraint *)
let
pseudoknot_constraint (i,t,n as v) partial_inst =
let rec dist j =
let p = atom_pos nuc_P (get_var j partial_inst) in
let o3' = atom_pos nuc_O3' v in
pt_dist p o3'
in
if i = 18 then
(dist 19) <= 4.0
else if i = 6 then
(dist 7) <= 4.5
else
true
let
pseudoknot () = search [] pseudoknot_domains pseudoknot_constraint
(* -- TESTING ---------------------------------------------------------------*)
let list_of_atoms = function
((dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
c3',h3',o3',n1,n3,c2,c4,c5,c6,
A (n6,n7,n9,c8,h2,h61,h62,h8)))
-> [|p;o1p;o2p;o5';c5';h5';h5'';c4';h4';o4';c1';h1';c2';h2'';o2';h2';c3';
h3';o3';n1;n3;c2;c4;c5;c6;n6;n7;n9;c8;h2;h61;h62;h8|]
| ((dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
c3',h3',o3',n1,n3,c2,c4,c5,c6,
C (n4,o2,h41,h42,h5,h6)))
-> [|p;o1p;o2p;o5';c5';h5';h5'';c4';h4';o4';c1';h1';c2';h2'';o2';h2';c3';
h3';o3';n1;n3;c2;c4;c5;c6;n4;o2;h41;h42;h5;h6|]
| ((dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
c3',h3',o3',n1,n3,c2,c4,c5,c6,
G (n2,n7,n9,c8,o6,h1,h21,h22,h8)))
-> [|p;o1p;o2p;o5';c5';h5';h5'';c4';h4';o4';c1';h1';c2';h2'';o2';h2';c3';
h3';o3';n1;n3;c2;c4;c5;c6;n2;n7;n9;c8;o6;h1;h21;h22;h8|]
| ((dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
c3',h3',o3',n1,n3,c2,c4,c5,c6,
U (o2,o4,h3,h5,h6)))
-> [|p;o1p;o2p;o5';c5';h5';h5'';c4';h4';o4';c1';h1';c2';h2'';o2';h2';c3';
h3';o3';n1;n3;c2;c4;c5;c6;o2;o4;h3;h5;h6|]
let maximum (x::xs) =
let rec loop (m:float) = function
[] -> m
| (a::b) -> loop (if a > m then a else m) b
in
loop x xs
let
var_most_distant_atom ((i,t,n) as v) =
let atoms = list_of_atoms n in
let max_dist = ref 0.0 in
for i = 0 to pred (Array.length atoms) do
let p = atoms.(i) in
let distance = let (x,y,z) = absolute_pos v p
in sqrt ((x * x) + (y * y) + (z * z)) in
if distance > !max_dist then max_dist := distance
done;
!max_dist
let
sol_most_distant_atom s = maximum (List.map var_most_distant_atom s)
let
most_distant_atom sols = maximum (List.map sol_most_distant_atom sols)
let
check () = List.length (pseudoknot ())
let
run () = most_distant_atom (pseudoknot ())
let main () = (Printf.printf "%.5f" (run ()); print_newline())
let _ = main (); exit 0
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