# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 08:59:43 2022
#   Inital geometry file: a 163 line input string
#   Ligand name: bis{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl} dihydrogen diphosphate (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 A2D  A2D  'bis{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl} dihydrogen diphosphate (non-preferred name)'  ligand  69  45  .  2022-03-11  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_A2D
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 A2D  PA    P  P      0   1.372   5.4090   3.2072   -2.0005
 A2D  O1A   O  OP    -1  -0.801   4.0120   3.5783   -1.6166
 A2D  O2A   O  O      0  -0.786   6.5505   3.3776   -1.0554
 A2D  O3A   O  O2     0  -0.759   5.3968   1.6949   -2.6496
 A2D  PB    P  P      0   1.355   4.7893   0.3693   -1.8844
 A2D  O1B   O  O      0  -0.802   5.2809   0.3576   -0.4723
 A2D  O2B   O  OP    -1  -0.785   3.3404   0.1975   -2.2026
 A2D  O5D   O  O2     0  -0.616   5.8654   4.0223   -3.3548
 A2D  C5D   C  CH2    0  -0.169   5.0888   3.9801   -4.5258
 A2D  C4D   C  CR15   0  -0.064   5.6486   4.9961   -5.5105
 A2D  O4D   O  O      0  -0.488   7.0666   4.8779   -5.6493
 A2D  C3D   C  CR15   0  -0.019   5.1018   4.7836   -6.9162
 A2D  O3D   O  OH1    0  -0.678   5.2687   5.9150   -7.7330
 A2D  C2D   C  CR15   0  -0.034   6.0656   3.7195   -7.4408
 A2D  O2D   O  OH1    0  -0.657   6.1058   3.5856   -8.8272
 A2D  C1D   C  CR15   0   0.193   7.3985   4.1607   -6.7978
 A2D  N9A   N  NR5    0  -0.537   8.2555   3.0508   -6.4218
 A2D  C8A   C  CR15   0   0.107   8.2462   2.3572   -5.2441
 A2D  N7A   N  N      0  -0.466   9.1079   1.3812   -5.2158
 A2D  C5A   C  CR56   0   0.015   9.7112   1.4202   -6.4438
 A2D  C6A   C  CR6    0   0.461  10.7219   0.6471   -7.0384
 A2D  N6A   N  NH2    0  -0.824  11.3163  -0.3777   -6.4110
 A2D  N1A   N  N      0  -0.466  11.0873   0.9463   -8.2872
 A2D  C2A   C  CR16   0   0.034  10.4990   1.9675   -8.9066
 A2D  N3A   N  N      0  -0.446   9.5603   2.7760   -8.4484
 A2D  C4A   C  CR56   0   0.497   9.1937   2.4542   -7.2110
 A2D  O5E   O  O2     0  -0.616   5.5577  -0.7801   -2.7703
 A2D  C5E   C  CH2    0  -0.166   6.9537  -0.7409   -2.9440
 A2D  C4E   C  CH1    0  -0.014   7.4316  -2.0633   -3.5050
 A2D  O4E   O  O2     0  -0.488   6.6455  -2.4327   -4.6419
 A2D  C3E   C  CH1    0  -0.056   8.8790  -1.9792   -4.0167
 A2D  O3E   O  OH1    0  -0.666   9.8528  -2.4155   -3.1103
 A2D  C2E   C  CH1    0  -0.037   8.8529  -2.8979   -5.2362
 A2D  O2E   O  OH1    0  -0.666   8.9085  -4.2510   -4.8697
 A2D  C1E   C  CH1    0   0.173   7.4420  -2.6532   -5.7569
 A2D  N9B   N  NR5    0  -0.542   7.3675  -1.4856   -6.6376
 A2D  C8B   C  CR15   0   0.111   6.5538  -0.3941   -6.4930
 A2D  N7B   N  N      0  -0.455   6.5642   0.3992   -7.5232
 A2D  C5B   C  CR56   0   0.026   7.4200  -0.1999   -8.4095
 A2D  C6B   C  CR6    0   0.452   7.8319   0.1297   -9.7131
 A2D  N6B   N  NH2    0  -0.838   7.3839   1.2109  -10.3632
 A2D  N1B   N  N      0  -0.472   8.6736  -0.7065  -10.3308
 A2D  C2B   C  CR16   0   0.034   9.0814  -1.8026   -9.6978
 A2D  N3B   N  N      0  -0.460   8.7598  -2.2205   -8.4858
 A2D  C4B   C  CR56   0   0.486   7.9248  -1.3784   -7.8803
 A2D  HD1   H  HCH2   0   0.211   5.0933   2.9711   -4.9576
 A2D  HD2   H  HCH2   0   0.239   4.0414   4.2376   -4.3298
 A2D  H4D   H  HCR5   0   0.264   5.4433   6.0046   -5.1399
 A2D  H3CA  H  HCR5   0   0.260   4.0630   4.4330   -6.9067
 A2D  H3OA  H  HOH1   0   0.466   4.6303   6.5889   -7.4796
 A2D  H2CA  H  HCR5   0   0.290   5.7918   2.7385   -7.0491
 A2D  H2OA  H  HOH1   0   0.454   6.2073   4.4582   -9.2258
 A2D  H1D   H  HCR5   0   0.263   7.9809   4.7775   -7.4916
 A2D  H8A   H  HCR5   0   0.306   7.5974   2.6274   -4.4251
 A2D  H6A1  H  HNH2   0   0.398  12.1172  -0.8112   -6.8384
 A2D  H6A2  H  HNH2   0   0.406  11.2200  -0.4822   -5.4161
 A2D  H2A   H  HCR6   0   0.247  10.8440   2.1602   -9.9168
 A2D  HE1   H  HCH2   0   0.217   7.2324   0.0662   -3.6296
 A2D  HE2   H  HCH2   0   0.225   7.4818  -0.5561   -2.0000
 A2D  H4E   H  HCH1   0   0.245   7.3344  -2.8532   -2.7524
 A2D  H3CB  H  HCH1   0   0.254   9.0780  -0.9542   -4.3560
 A2D  H3OB  H  HOH1   0   0.465  10.0012  -1.7348   -2.4476
 A2D  H2CB  H  HCH1   0   0.260   9.6223  -2.6415   -5.9731
 A2D  H2OB  H  HOH1   0   0.457   9.6601  -4.3764   -4.2802
 A2D  H1E   H  HCH1   0   0.286   7.0653  -3.5129   -6.3180
 A2D  H8B   H  HCR5   0   0.293   5.9590  -0.2374   -5.6073
 A2D  H6B1  H  HNH2   0   0.389   7.8471   1.4675  -11.2191
 A2D  H6B2  H  HNH2   0   0.417   6.9589   1.9646   -9.8395
 A2D  H2B   H  HCR6   0   0.246   9.7643  -2.4354  -10.2546

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 A2D  PA   O5D   single    1.645  0.020  1.645
 A2D  PA   O3A   single    1.646  0.020  1.646
 A2D  PA   O2A   deloc     1.492  0.020  1.492
 A2D  PA   O1A   deloc     1.495  0.020  1.495
 A2D  O3A  PB    single    1.647  0.020  1.647
 A2D  PB   O5E   single    1.642  0.020  1.642
 A2D  PB   O1B   deloc     1.495  0.020  1.495
 A2D  PB   O2B   deloc     1.493  0.020  1.493
 A2D  O5D  C5D   single    1.406  0.020  1.406
 A2D  C5D  C4D   single    1.522  0.020  1.522
 A2D  C5D  HD1   single    0.970  0.020  1.090
 A2D  C5D  HD2   single    0.970  0.020  1.090
 A2D  C4D  O4D   single    1.430  0.020  1.430
 A2D  C4D  C3D   single    1.523  0.020  1.523
 A2D  C4D  H4D   single    0.970  0.020  1.090
 A2D  O4D  C1D   single    1.394  0.020  1.394
 A2D  C3D  C2D   single    1.528  0.020  1.528
 A2D  C3D  O3D   single    1.405  0.020  1.405
 A2D  C3D  H3CA  single    0.970  0.020  1.090
 A2D  O3D  H3OA  single    0.850  0.020  0.980
 A2D  C2D  C1D   single    1.544  0.020  1.544
 A2D  C2D  O2D   single    1.393  0.020  1.393
 A2D  C2D  H2CA  single    0.970  0.020  1.090
 A2D  O2D  H2OA  single    0.850  0.020  0.980
 A2D  C1D  N9A   single    1.452  0.020  1.452
 A2D  C1D  H1D   single    0.970  0.020  1.090
 A2D  N9A  C8A   aromatic  1.367  0.020  1.367
 A2D  N9A  C4A   aromatic  1.363  0.020  1.363
 A2D  C8A  N7A   aromatic  1.302  0.020  1.302
 A2D  C8A  H8A   single    0.930  0.020  1.080
 A2D  N7A  C5A   aromatic  1.369  0.020  1.369
 A2D  C5A  C6A   aromatic  1.405  0.020  1.405
 A2D  C5A  C4A   aromatic  1.388  0.020  1.388
 A2D  C6A  N6A   single    1.341  0.020  1.341
 A2D  C6A  N1A   aromatic  1.335  0.020  1.335
 A2D  N6A  H6A1  single    0.890  0.020  1.040
 A2D  N6A  H6A2  single    0.890  0.020  1.040
 A2D  N1A  C2A   aromatic  1.331  0.020  1.331
 A2D  C2A  N3A   aromatic  1.321  0.020  1.321
 A2D  C2A  H2A   single    0.930  0.020  1.080
 A2D  N3A  C4A   aromatic  1.330  0.020  1.330
 A2D  O5E  C5E   single    1.407  0.020  1.407
 A2D  C5E  C4E   single    1.514  0.020  1.514
 A2D  C5E  HE1   single    0.970  0.020  1.090
 A2D  C5E  HE2   single    0.970  0.020  1.090
 A2D  C4E  C3E   single    1.537  0.020  1.537
 A2D  C4E  O4E   single    1.431  0.020  1.431
 A2D  C4E  H4E   single    0.970  0.020  1.090
 A2D  O4E  C1E   single    1.388  0.020  1.388
 A2D  C3E  C2E   single    1.527  0.020  1.527
 A2D  C3E  O3E   single    1.400  0.020  1.400
 A2D  C3E  H3CB  single    0.970  0.020  1.090
 A2D  O3E  H3OB  single    0.850  0.020  0.980
 A2D  C2E  O2E   single    1.403  0.020  1.403
 A2D  C2E  C1E   single    1.524  0.020  1.524
 A2D  C2E  H2CB  single    0.970  0.020  1.090
 A2D  O2E  H2OB  single    0.850  0.020  0.980
 A2D  C1E  N9B   single    1.464  0.020  1.464
 A2D  C1E  H1E   single    0.970  0.020  1.090
 A2D  N9B  C8B   aromatic  1.369  0.020  1.369
 A2D  N9B  C4B   aromatic  1.366  0.020  1.366
 A2D  C8B  N7B   aromatic  1.300  0.020  1.300
 A2D  C8B  H8B   single    0.930  0.020  1.080
 A2D  N7B  C5B   aromatic  1.370  0.020  1.370
 A2D  C5B  C6B   aromatic  1.406  0.020  1.406
 A2D  C5B  C4B   aromatic  1.387  0.020  1.387
 A2D  C6B  N6B   single    1.339  0.020  1.339
 A2D  C6B  N1B   aromatic  1.338  0.020  1.338
 A2D  N6B  H6B1  single    0.890  0.020  1.040
 A2D  N6B  H6B2  single    0.890  0.020  1.040
 A2D  N1B  C2B   aromatic  1.330  0.020  1.330
 A2D  C2B  N3B   aromatic  1.322  0.020  1.322
 A2D  C2B  H2B   single    0.930  0.020  1.080
 A2D  N3B  C4B   aromatic  1.332  0.020  1.332

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 A2D  O5D   PA   O3A    97.63  3.000
 A2D  O3A   PA   O2A   111.13  3.000
 A2D  O5D   PA   O2A   104.63  3.000
 A2D  O2A   PA   O1A   121.59  3.000
 A2D  O3A   PA   O1A   108.80  3.000
 A2D  O5D   PA   O1A   110.34  3.000
 A2D  PB    O3A  PA    124.00  3.000
 A2D  O5E   PB   O2B   104.98  3.000
 A2D  O2B   PB   O1B   121.29  3.000
 A2D  O5E   PB   O1B   110.50  3.000
 A2D  O2B   PB   O3A   110.58  3.000
 A2D  O1B   PB   O3A   108.90  3.000
 A2D  O5E   PB   O3A    98.05  3.000
 A2D  C5D   O5D  PA    121.17  3.000
 A2D  HD2   C5D  HD1   106.87  3.000
 A2D  HD2   C5D  C4D   108.08  3.000
 A2D  HD1   C5D  C4D   110.96  3.000
 A2D  HD2   C5D  O5D   111.83  3.000
 A2D  HD1   C5D  O5D   110.68  3.000
 A2D  C4D   C5D  O5D   108.41  3.000
 A2D  H4D   C4D  C3D   111.96  3.000
 A2D  H4D   C4D  O4D   107.17  3.000
 A2D  C3D   C4D  O4D   104.77  3.000
 A2D  H4D   C4D  C5D   109.10  3.000
 A2D  C3D   C4D  C5D   111.84  3.000
 A2D  O4D   C4D  C5D   111.87  3.000
 A2D  C1D   O4D  C4D   111.02  3.000
 A2D  H3CA  C3D  C2D   112.20  3.000
 A2D  H3CA  C3D  O3D   112.02  3.000
 A2D  C2D   C3D  O3D   106.63  3.000
 A2D  H3CA  C3D  C4D   112.13  3.000
 A2D  O3D   C3D  C4D   112.42  3.000
 A2D  C2D   C3D  C4D   100.81  3.000
 A2D  H3OA  O3D  C3D   109.39  3.000
 A2D  H2CA  C2D  C1D   108.90  3.000
 A2D  H2CA  C2D  O2D   106.14  3.000
 A2D  C1D   C2D  O2D   114.63  3.000
 A2D  H2CA  C2D  C3D   110.15  3.000
 A2D  O2D   C2D  C3D   115.25  3.000
 A2D  C1D   C2D  C3D   101.68  3.000
 A2D  H2OA  O2D  C2D   109.10  3.000
 A2D  H1D   C1D  N9A   106.29  3.000
 A2D  H1D   C1D  C2D   110.85  3.000
 A2D  N9A   C1D  C2D   113.51  3.000
 A2D  H1D   C1D  O4D   111.01  3.000
 A2D  N9A   C1D  O4D   108.69  3.000
 A2D  C2D   C1D  O4D   106.53  3.000
 A2D  C4A   N9A  C8A   106.34  3.000
 A2D  C4A   N9A  C1D   126.21  3.000
 A2D  C8A   N9A  C1D   127.39  3.000
 A2D  H8A   C8A  N7A   124.68  3.000
 A2D  H8A   C8A  N9A   122.06  3.000
 A2D  N7A   C8A  N9A   113.24  3.000
 A2D  C5A   N7A  C8A   104.52  3.000
 A2D  C4A   C5A  C6A   116.39  3.000
 A2D  C4A   C5A  N7A   110.67  3.000
 A2D  C6A   C5A  N7A   132.94  3.000
 A2D  N1A   C6A  N6A   119.19  3.000
 A2D  N1A   C6A  C5A   118.01  3.000
 A2D  N6A   C6A  C5A   122.80  3.000
 A2D  H6A2  N6A  H6A1  116.88  3.000
 A2D  H6A2  N6A  C6A   120.02  3.000
 A2D  H6A1  N6A  C6A   118.91  3.000
 A2D  C2A   N1A  C6A   119.09  3.000
 A2D  H2A   C2A  N3A   116.13  3.000
 A2D  H2A   C2A  N1A   115.41  3.000
 A2D  N3A   C2A  N1A   128.47  3.000
 A2D  C4A   N3A  C2A   111.75  3.000
 A2D  N3A   C4A  C5A   126.29  3.000
 A2D  N3A   C4A  N9A   128.49  3.000
 A2D  C5A   C4A  N9A   105.22  3.000
 A2D  C5E   O5E  PB    120.75  3.000
 A2D  HE2   C5E  HE1   106.98  3.000
 A2D  HE2   C5E  C4E   108.30  3.000
 A2D  HE1   C5E  C4E   109.36  3.000
 A2D  HE2   C5E  O5E   112.08  3.000
 A2D  HE1   C5E  O5E   110.51  3.000
 A2D  C4E   C5E  O5E   109.54  3.000
 A2D  H4E   C4E  C3E   110.59  3.000
 A2D  H4E   C4E  O4E   108.12  3.000
 A2D  C3E   C4E  O4E   105.48  3.000
 A2D  H4E   C4E  C5E   110.32  3.000
 A2D  O4E   C4E  C5E   110.28  3.000
 A2D  C3E   C4E  C5E   111.89  3.000
 A2D  C1E   O4E  C4E   111.35  3.000
 A2D  H3CB  C3E  C2E   108.54  3.000
 A2D  H3CB  C3E  O3E   111.41  3.000
 A2D  C2E   C3E  O3E   109.96  3.000
 A2D  H3CB  C3E  C4E   108.93  3.000
 A2D  O3E   C3E  C4E   114.98  3.000
 A2D  C2E   C3E  C4E   102.52  3.000
 A2D  H3OB  O3E  C3E   109.44  3.000
 A2D  H2CB  C2E  C1E   112.50  3.000
 A2D  H2CB  C2E  O2E   111.93  3.000
 A2D  C1E   C2E  O2E   106.31  3.000
 A2D  H2CB  C2E  C3E   112.60  3.000
 A2D  C1E   C2E  C3E   101.08  3.000
 A2D  O2E   C2E  C3E   111.77  3.000
 A2D  H2OB  O2E  C2E   108.44  3.000
 A2D  H1E   C1E  N9B   107.50  3.000
 A2D  H1E   C1E  C2E   111.60  3.000
 A2D  N9B   C1E  C2E   112.38  3.000
 A2D  H1E   C1E  O4E   109.84  3.000
 A2D  N9B   C1E  O4E   109.10  3.000
 A2D  C2E   C1E  O4E   106.40  3.000
 A2D  C4B   N9B  C8B   106.02  3.000
 A2D  C4B   N9B  C1E   126.07  3.000
 A2D  C8B   N9B  C1E   127.04  3.000
 A2D  H8B   C8B  N7B   124.51  3.000
 A2D  H8B   C8B  N9B   122.04  3.000
 A2D  N7B   C8B  N9B   113.45  3.000
 A2D  C5B   N7B  C8B   104.52  3.000
 A2D  C4B   C5B  C6B   116.50  3.000
 A2D  C4B   C5B  N7B   110.61  3.000
 A2D  C6B   C5B  N7B   132.86  3.000
 A2D  N1B   C6B  N6B   119.42  3.000
 A2D  N1B   C6B  C5B   117.77  3.000
 A2D  N6B   C6B  C5B   122.78  3.000
 A2D  H6B2  N6B  H6B1  116.35  3.000
 A2D  H6B2  N6B  C6B   119.41  3.000
 A2D  H6B1  N6B  C6B   117.70  3.000
 A2D  C2B   N1B  C6B   119.23  3.000
 A2D  H2B   C2B  N3B   116.06  3.000
 A2D  H2B   C2B  N1B   115.43  3.000
 A2D  N3B   C2B  N1B   128.50  3.000
 A2D  C4B   N3B  C2B   111.69  3.000
 A2D  N3B   C4B  C5B   126.31  3.000
 A2D  N3B   C4B  N9B   128.31  3.000
 A2D  C5B   C4B  N9B   105.38  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 A2D  CONST_01  C5A   N7A  C8A  N9A     0.00   0.0  0
 A2D  CONST_02  N7A   C5A  C4A  N9A     0.00   0.0  0
 A2D  CONST_03  C6A   C5A  C4A  N9A   180.00   0.0  0
 A2D  CONST_04  C2A   N3A  C4A  N9A   180.00   0.0  0
 A2D  CONST_05  C5A   C4A  N9A  C8A     0.00   0.0  0
 A2D  CONST_06  N3A   C4A  N9A  C8A   180.00   0.0  0
 A2D  CONST_07  C6A   C5A  N7A  C8A   180.00   0.0  0
 A2D  CONST_08  C4A   C5A  N7A  C8A     0.00   0.0  0
 A2D  CONST_09  C4A   N9A  C8A  N7A     0.00   0.0  0
 A2D  CONST_10  N1A   C6A  C5A  N7A   180.00   0.0  0
 A2D  CONST_11  N3A   C4A  C5A  N7A   180.00   0.0  0
 A2D  CONST_12  C2A   N1A  C6A  C5A     0.00   0.0  0
 A2D  CONST_13  C2A   N3A  C4A  C5A     0.00   0.0  0
 A2D  CONST_14  N3A   C4A  C5A  C6A     0.00   0.0  0
 A2D  CONST_15  N3A   C2A  N1A  C6A     0.00   0.0  0
 A2D  CONST_16  C4A   C5A  C6A  N1A     0.00   0.0  0
 A2D  CONST_17  C4A   N3A  C2A  N1A     0.00   0.0  0
 A2D  CONST_18  C5B   N7B  C8B  N9B     0.00   0.0  0
 A2D  CONST_19  N7B   C5B  C4B  N9B     0.00   0.0  0
 A2D  CONST_20  C6B   C5B  C4B  N9B   180.00   0.0  0
 A2D  CONST_21  C2B   N3B  C4B  N9B   180.00   0.0  0
 A2D  CONST_22  C5B   C4B  N9B  C8B     0.00   0.0  0
 A2D  CONST_23  N3B   C4B  N9B  C8B   180.00   0.0  0
 A2D  CONST_24  C6B   C5B  N7B  C8B   180.00   0.0  0
 A2D  CONST_25  C4B   C5B  N7B  C8B     0.00   0.0  0
 A2D  CONST_26  C4B   N9B  C8B  N7B     0.00   0.0  0
 A2D  CONST_27  N1B   C6B  C5B  N7B   180.00   0.0  0
 A2D  CONST_28  N3B   C4B  C5B  N7B   180.00   0.0  0
 A2D  CONST_29  C2B   N1B  C6B  C5B     0.00   0.0  0
 A2D  CONST_30  C2B   N3B  C4B  C5B     0.00   0.0  0
 A2D  CONST_31  N3B   C4B  C5B  C6B     0.00   0.0  0
 A2D  CONST_32  N3B   C2B  N1B  C6B     0.00   0.0  0
 A2D  CONST_33  C4B   C5B  C6B  N1B     0.00   0.0  0
 A2D  CONST_34  C4B   N3B  C2B  N1B     0.00   0.0  0
 A2D  CONST_35  N7A   C8A  N9A  C1D   180.00   0.0  0
 A2D  CONST_36  C5A   C4A  N9A  C1D   180.00   0.0  0
 A2D  CONST_37  N3A   C4A  N9A  C1D     0.00   0.0  0
 A2D  CONST_38  N7B   C8B  N9B  C1E   180.00   0.0  0
 A2D  CONST_39  C5B   C4B  N9B  C1E   180.00   0.0  0
 A2D  CONST_40  N3B   C4B  N9B  C1E     0.00   0.0  0
 A2D  CONST_41  N6A   C6A  C5A  N7A     0.00   0.0  0
 A2D  CONST_42  C4A   C5A  C6A  N6A   180.00   0.0  0
 A2D  CONST_43  C2A   N1A  C6A  N6A   180.00   0.0  0
 A2D  CONST_44  N6B   C6B  C5B  N7B     0.00   0.0  0
 A2D  CONST_45  C4B   C5B  C6B  N6B   180.00   0.0  0
 A2D  CONST_46  C2B   N1B  C6B  N6B   180.00   0.0  0
 A2D  CONST_47  H8A   C8A  N9A  C1D     0.00   0.0  0
 A2D  CONST_48  H2A   C2A  N1A  C6A   180.00   0.0  0
 A2D  CONST_49  H8B   C8B  N9B  C1E     0.00   0.0  0
 A2D  CONST_50  H2B   C2B  N1B  C6B   180.00   0.0  0
 A2D  CONST_51  H6A1  N6A  C6A  C5A   180.00   0.0  0
 A2D  CONST_53  H6B1  N6B  C6B  C5B   180.00   0.0  0
 A2D  Var_01    C4D   C5D  O5D  PA    171.12  30.0  3
 A2D  Var_02    C4E   C5E  O5E  PB    166.65  30.0  3
 A2D  Var_03    O5E   PB   O3A  PA   -160.58  30.0  3
 A2D  Var_04    O5D   PA   O3A  PB   -170.09  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 A2D  chir_03  C4D  C5D  O4D  C3D  negativ
 A2D  chir_04  C3D  O3D  C4D  C2D  positiv
 A2D  chir_05  C2D  O2D  C3D  C1D  positiv
 A2D  chir_06  C1D  O4D  N9A  C2D  negativ
 A2D  chir_07  C4E  C5E  C3E  O4E  positiv
 A2D  chir_08  C3E  O3E  C2E  C4E  negativ
 A2D  chir_09  C2E  O2E  C1E  C3E  negativ
 A2D  chir_10  C1E  O4E  N9B  C2E  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 A2D  plan-1  C6A   0.020
 A2D  plan-1  N6A   0.020
 A2D  plan-1  H6A1  0.020
 A2D  plan-1  H6A2  0.020
 A2D  plan-2  C1D   0.020
 A2D  plan-2  N9A   0.020
 A2D  plan-2  C8A   0.020
 A2D  plan-2  N7A   0.020
 A2D  plan-2  C5A   0.020
 A2D  plan-2  C6A   0.020
 A2D  plan-2  N6A   0.020
 A2D  plan-2  N1A   0.020
 A2D  plan-2  C2A   0.020
 A2D  plan-2  N3A   0.020
 A2D  plan-2  C4A   0.020
 A2D  plan-2  H8A   0.020
 A2D  plan-2  H2A   0.020
 A2D  plan-3  C1E   0.020
 A2D  plan-3  N9B   0.020
 A2D  plan-3  C8B   0.020
 A2D  plan-3  N7B   0.020
 A2D  plan-3  C5B   0.020
 A2D  plan-3  C6B   0.020
 A2D  plan-3  N6B   0.020
 A2D  plan-3  N1B   0.020
 A2D  plan-3  C2B   0.020
 A2D  plan-3  N3B   0.020
 A2D  plan-3  C4B   0.020
 A2D  plan-3  H8B   0.020
 A2D  plan-3  H2B   0.020
 A2D  plan-4  C6B   0.020
 A2D  plan-4  N6B   0.020
 A2D  plan-4  H6B1  0.020
 A2D  plan-4  H6B2  0.020

