# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon May 25 18:13:51 2020
#   Inital geometry file: a 194 line input string
#   Ligand name: [[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl hydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6C(=O)NC(=Nc56)N)[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
 GP3  GP3  '[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl hydrogen phosphate'  ligand  75  51  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_GP3
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
 GP3  N9A   N  NR5    0  -0.543  -0.0827  -0.3120   -6.6291
 GP3  C8A   C  CR15   0   0.050  -0.7509   0.7206   -6.0119
 GP3  N7A   N  N      0  -0.450  -1.3794   1.4830   -6.8567
 GP3  C5A   C  CR56   0  -0.089  -1.1334   0.9276   -8.0838
 GP3  C6A   C  CR6    0   0.499  -1.5644   1.3207   -9.3835
 GP3  O6A   O  O      0  -0.475  -2.2548   2.2734   -9.7057
 GP3  N1A   N  NR16   0  -0.726  -1.0812   0.4324  -10.3528
 GP3  C2A   C  CR6    0   0.682  -0.3131  -0.6725  -10.1214
 GP3  N2A   N  NH2    0  -0.832  -0.0020  -1.4307  -11.1837
 GP3  N3A   N  N      0  -0.515   0.0878  -1.0250   -8.9259
 GP3  C4A   C  CR56   0   0.503  -0.3402  -0.1979   -7.9594
 GP3  O5D   O  O2     0  -0.618   1.0024   0.2913   -2.2297
 GP3  C5D   C  CH2    0  -0.153   1.7920   0.5665   -3.3635
 GP3  C4D   C  CH1    0   0.006   1.9595  -0.6861   -4.1925
 GP3  O4D   O  O2     0  -0.485   0.6953  -1.1927   -4.6203
 GP3  C3D   C  CH1    0  -0.045   2.7534  -0.4263   -5.4725
 GP3  O3D   O  OH1    0  -0.658   4.1198  -0.6384   -5.2490
 GP3  C2D   C  CH1    0  -0.039   2.1249  -1.4189   -6.4551
 GP3  O2D   O  OH1    0  -0.667   2.6088  -2.7168   -6.2403
 GP3  C1D   C  CH1    0   0.173   0.6695  -1.3969   -5.9954
 GP3  PA    P  P      0   1.353  -0.0663   1.4565   -1.7665
 GP3  O1A   O  O      0  -0.792   0.6949   2.6390   -1.2515
 GP3  O2A   O  OP    -1  -0.779  -1.1092   1.6435   -2.8266
 GP3  O3A   O  O2     0  -0.736  -0.6547   0.6252   -0.4906
 GP3  PB    P  P      0   1.354  -2.2452   0.2591   -0.2430
 GP3  O1B   O  O      0  -0.788  -2.6486  -0.8687   -1.1329
 GP3  O2B   O  OP    -1  -0.800  -3.0472   1.5156   -0.1493
 GP3  O3B   O  O2     0  -0.737  -1.9694  -0.3326    1.2740
 GP3  PG    P  P      0   1.354  -3.0807  -0.2830    2.4717
 GP3  O1G   O  O      0  -0.796  -4.4213  -0.7193    1.9711
 GP3  O2G   O  OP    -1  -0.781  -2.9534   0.9846    3.2640
 GP3  O5E   O  O2     0  -0.616  -2.3760  -1.5133    3.3130
 GP3  C5E   C  CH2    0  -0.147  -2.7709  -1.7195    4.6473
 GP3  C4E   C  CH1    0  -0.048  -1.6088  -2.3238    5.4137
 GP3  O4E   O  O2     0  -0.490  -0.4510  -1.4868    5.3260
 GP3  C3E   C  CH1    0  -0.028  -1.9101  -2.4531    6.8992
 GP3  O3E   O  OH1    0  -0.669  -1.1257  -3.4866    7.4357
 GP3  C2E   C  CH1    0  -0.055  -1.4385  -1.0891    7.4106
 GP3  O2E   O  OH1    0  -0.653  -1.0924  -1.0567    8.7634
 GP3  C1E   C  CH1    0   0.224  -0.1948  -0.8621    6.5489
 GP3  N9B   N  NR5    0  -0.540   0.1078   0.5310    6.3192
 GP3  C8B   C  CR15   0   0.054  -0.5418   1.3962    5.4689
 GP3  N7B   N  N      0  -0.451  -0.0496   2.5971    5.5110
 GP3  C5B   C  CR56   0  -0.098   0.9665   2.5311    6.4291
 GP3  C6B   C  CR6    0   0.500   1.8680   3.5336    6.8871
 GP3  O6B   O  O      0  -0.476   1.9356   4.7087    6.5659
 GP3  N1B   N  NR16   0  -0.727   2.7564   3.0029    7.8314
 GP3  C2B   C  CR6    0   0.689   2.7853   1.7106    8.2720
 GP3  N2B   N  NH2    0  -0.834   3.6936   1.4096    9.2113
 GP3  N3B   N  N      0  -0.511   1.9560   0.7921    7.8448
 GP3  C4B   C  CR56   0   0.505   1.0799   1.2511    6.9404
 GP3  H8A   H  HCR5   0   0.322  -0.7584   0.8508   -4.9378
 GP3  H1A   H  HNR6   0   0.424  -1.3472   0.6407  -11.3066
 GP3  H21A  H  HNH2   0   0.411   0.6847  -2.1536  -11.0518
 GP3  H22A  H  HNH2   0   0.414  -0.1012  -1.0761  -12.1197
 GP3  H51A  H  HCH2   0   0.229   2.7896   0.9114   -3.0674
 GP3  H52A  H  HCH2   0   0.205   1.3566   1.3547   -3.9888
 GP3  H4D   H  HCH1   0   0.246   2.4575  -1.4591   -3.5952
 GP3  H3D   H  HCH1   0   0.244   2.5626   0.5944   -5.8293
 GP3  HO3A  H  HOH1   0   0.468   4.6179  -0.2146   -5.9554
 GP3  H2D   H  HCH1   0   0.261   2.2429  -1.1091   -7.4987
 GP3  HO2A  H  HOH1   0   0.451   3.5528  -2.6496   -6.0510
 GP3  H1D   H  HCH1   0   0.284   0.1579  -2.3356   -6.2246
 GP3  H51B  H  HCH2   0   0.207  -3.0868  -0.7825    5.1208
 GP3  H52B  H  HCH2   0   0.227  -3.6183  -2.4130    4.7035
 GP3  H4E   H  HCH1   0   0.261  -1.3562  -3.2955    4.9786
 GP3  H3E   H  HCH1   0   0.250  -2.9797  -2.6145    7.0891
 GP3  HO3B  H  HOH1   0   0.448  -1.0392  -3.3299    8.3835
 GP3  H2E   H  HCH1   0   0.252  -2.1957  -0.3313    7.1729
 GP3  HO2B  H  HOH1   0   0.469  -1.8875  -0.9007    9.2828
 GP3  H1E   H  HCH1   0   0.258   0.6843  -1.2897    7.0435
 GP3  H8B   H  HCR5   0   0.320  -1.3544   1.0807    4.8258
 GP3  H1B   H  HNR6   0   0.424   3.4292   3.6552    8.2133
 GP3  H21B  H  HNH2   0   0.412   3.8210   0.4404    9.4474
 GP3  H22B  H  HNH2   0   0.414   4.4613   2.0276    9.4105

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
 GP3  N9A  C8A   aromatic  1.376  0.020  1.376
 GP3  N9A  C4A   aromatic  1.360  0.020  1.360
 GP3  N9A  C1D   single    1.464  0.020  1.464
 GP3  C8A  N7A   aromatic  1.300  0.020  1.300
 GP3  C8A  H8A   single    0.930  0.020  1.080
 GP3  N7A  C5A   aromatic  1.369  0.020  1.369
 GP3  C5A  C6A   single    1.425  0.020  1.425
 GP3  C5A  C4A   aromatic  1.383  0.020  1.383
 GP3  C6A  O6A   double    1.220  0.020  1.220
 GP3  C6A  N1A   single    1.401  0.020  1.401
 GP3  N1A  C2A   single    1.365  0.020  1.365
 GP3  N1A  H1A   single    0.860  0.020  1.020
 GP3  C2A  N2A   single    1.342  0.020  1.342
 GP3  C2A  N3A   double    1.309  0.020  1.309
 GP3  N2A  H21A  single    0.890  0.020  1.040
 GP3  N2A  H22A  single    0.890  0.020  1.040
 GP3  N3A  C4A   single    1.342  0.020  1.342
 GP3  O5D  C5D   single    1.409  0.020  1.409
 GP3  O5D  PA    single    1.648  0.020  1.648
 GP3  C5D  C4D   single    1.511  0.020  1.511
 GP3  C5D  H51A  single    0.970  0.020  1.090
 GP3  C5D  H52A  single    0.970  0.020  1.090
 GP3  C4D  O4D   single    1.428  0.020  1.428
 GP3  C4D  C3D   single    1.528  0.020  1.528
 GP3  C4D  H4D   single    0.970  0.020  1.090
 GP3  O4D  C1D   single    1.390  0.020  1.390
 GP3  C3D  O3D   single    1.401  0.020  1.401
 GP3  C3D  C2D   single    1.532  0.020  1.532
 GP3  C3D  H3D   single    0.970  0.020  1.090
 GP3  O3D  HO3A  single    0.850  0.020  0.980
 GP3  C2D  O2D   single    1.402  0.020  1.402
 GP3  C2D  C1D   single    1.526  0.020  1.526
 GP3  C2D  H2D   single    0.970  0.020  1.090
 GP3  O2D  HO2A  single    0.850  0.020  0.980
 GP3  C1D  H1D   single    0.970  0.020  1.090
 GP3  PA   O1A   deloc     1.498  0.020  1.498
 GP3  PA   O2A   deloc     1.499  0.020  1.499
 GP3  PA   O3A   single    1.633  0.020  1.633
 GP3  O3A  PB    single    1.651  0.020  1.651
 GP3  PB   O1B   deloc     1.492  0.020  1.492
 GP3  PB   O2B   deloc     1.494  0.020  1.494
 GP3  PB   O3B   single    1.652  0.020  1.652
 GP3  O3B  PG    single    1.635  0.020  1.635
 GP3  PG   O1G   deloc     1.496  0.020  1.496
 GP3  PG   O2G   deloc     1.500  0.020  1.500
 GP3  PG   O5E   single    1.649  0.020  1.649
 GP3  O5E  C5E   single    1.407  0.020  1.407
 GP3  C5E  C4E   single    1.518  0.020  1.518
 GP3  C5E  H51B  single    0.970  0.020  1.090
 GP3  C5E  H52B  single    0.970  0.020  1.090
 GP3  C4E  O4E   single    1.431  0.020  1.431
 GP3  C4E  C3E   single    1.521  0.020  1.521
 GP3  C4E  H4E   single    0.970  0.020  1.090
 GP3  O4E  C1E   single    1.397  0.020  1.397
 GP3  C3E  O3E   single    1.404  0.020  1.404
 GP3  C3E  C2E   single    1.531  0.020  1.531
 GP3  C3E  H3E   single    0.970  0.020  1.090
 GP3  O3E  HO3B  single    0.850  0.020  0.980
 GP3  C2E  O2E   single    1.397  0.020  1.397
 GP3  C2E  C1E   single    1.530  0.020  1.530
 GP3  C2E  H2E   single    0.970  0.020  1.090
 GP3  O2E  HO2B  single    0.850  0.020  0.980
 GP3  C1E  N9B   single    1.444  0.020  1.444
 GP3  C1E  H1E   single    0.970  0.020  1.090
 GP3  N9B  C8B   aromatic  1.376  0.020  1.376
 GP3  N9B  C4B   aromatic  1.360  0.020  1.360
 GP3  C8B  N7B   aromatic  1.299  0.020  1.299
 GP3  C8B  H8B   single    0.930  0.020  1.080
 GP3  N7B  C5B   aromatic  1.371  0.020  1.371
 GP3  C5B  C6B   single    1.424  0.020  1.424
 GP3  C5B  C4B   aromatic  1.383  0.020  1.383
 GP3  C6B  O6B   double    1.220  0.020  1.220
 GP3  C6B  N1B   single    1.401  0.020  1.401
 GP3  N1B  C2B   single    1.366  0.020  1.366
 GP3  N1B  H1B   single    0.860  0.020  1.020
 GP3  C2B  N2B   single    1.341  0.020  1.341
 GP3  C2B  N3B   double    1.309  0.020  1.309
 GP3  N2B  H21B  single    0.890  0.020  1.040
 GP3  N2B  H22B  single    0.890  0.020  1.040
 GP3  N3B  C4B   single    1.340  0.020  1.340

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
 GP3  C1D   N9A  C4A   125.65  3.000
 GP3  C1D   N9A  C8A   127.69  3.000
 GP3  C4A   N9A  C8A   106.49  3.000
 GP3  H8A   C8A  N7A   124.83  3.000
 GP3  H8A   C8A  N9A   122.61  3.000
 GP3  N7A   C8A  N9A   112.55  3.000
 GP3  C5A   N7A  C8A   104.93  3.000
 GP3  C4A   C5A  C6A   118.70  3.000
 GP3  C4A   C5A  N7A   110.65  3.000
 GP3  C6A   C5A  N7A   130.65  3.000
 GP3  N1A   C6A  O6A   120.51  3.000
 GP3  N1A   C6A  C5A   110.61  3.000
 GP3  O6A   C6A  C5A   128.88  3.000
 GP3  H1A   N1A  C2A   118.31  3.000
 GP3  H1A   N1A  C6A   115.53  3.000
 GP3  C2A   N1A  C6A   126.15  3.000
 GP3  N3A   C2A  N2A   119.99  3.000
 GP3  N3A   C2A  N1A   123.02  3.000
 GP3  N2A   C2A  N1A   116.97  3.000
 GP3  H22A  N2A  H21A  116.28  3.000
 GP3  H22A  N2A  C2A   120.98  3.000
 GP3  H21A  N2A  C2A   117.43  3.000
 GP3  C4A   N3A  C2A   113.20  3.000
 GP3  N3A   C4A  C5A   128.30  3.000
 GP3  N3A   C4A  N9A   126.33  3.000
 GP3  C5A   C4A  N9A   105.37  3.000
 GP3  PA    O5D  C5D   116.85  3.000
 GP3  H52A  C5D  H51A  106.81  3.000
 GP3  H52A  C5D  C4D   109.08  3.000
 GP3  H51A  C5D  C4D   107.94  3.000
 GP3  H52A  C5D  O5D   112.14  3.000
 GP3  H51A  C5D  O5D   110.74  3.000
 GP3  C4D   C5D  O5D   109.98  3.000
 GP3  H4D   C4D  C3D   109.88  3.000
 GP3  H4D   C4D  O4D   108.38  3.000
 GP3  C3D   C4D  O4D   105.62  3.000
 GP3  H4D   C4D  C5D   109.62  3.000
 GP3  C3D   C4D  C5D   112.09  3.000
 GP3  O4D   C4D  C5D   111.12  3.000
 GP3  C1D   O4D  C4D   111.41  3.000
 GP3  H3D   C3D  C2D   108.82  3.000
 GP3  H3D   C3D  O3D   111.23  3.000
 GP3  C2D   C3D  O3D   113.87  3.000
 GP3  H3D   C3D  C4D   109.86  3.000
 GP3  C2D   C3D  C4D   102.35  3.000
 GP3  O3D   C3D  C4D   110.32  3.000
 GP3  HO3A  O3D  C3D   108.72  3.000
 GP3  H2D   C2D  C1D   112.69  3.000
 GP3  H2D   C2D  O2D   111.77  3.000
 GP3  C1D   C2D  O2D   107.24  3.000
 GP3  H2D   C2D  C3D   112.57  3.000
 GP3  C1D   C2D  C3D   100.88  3.000
 GP3  O2D   C2D  C3D   111.10  3.000
 GP3  HO2A  O2D  C2D   107.65  3.000
 GP3  H1D   C1D  C2D   111.76  3.000
 GP3  H1D   C1D  O4D   110.00  3.000
 GP3  C2D   C1D  O4D   106.40  3.000
 GP3  H1D   C1D  N9A   107.76  3.000
 GP3  C2D   C1D  N9A   111.72  3.000
 GP3  O4D   C1D  N9A   109.19  3.000
 GP3  O3A   PA   O2A   111.44  3.000
 GP3  O3A   PA   O1A   108.45  3.000
 GP3  O2A   PA   O1A   119.90  3.000
 GP3  O3A   PA   O5D    95.36  3.000
 GP3  O2A   PA   O5D   109.92  3.000
 GP3  O1A   PA   O5D   108.99  3.000
 GP3  PB    O3A  PA    125.27  3.000
 GP3  O3B   PB   O2B   109.47  3.000
 GP3  O3B   PB   O1B   108.79  3.000
 GP3  O2B   PB   O1B   121.88  3.000
 GP3  O3B   PB   O3A    93.23  3.000
 GP3  O2B   PB   O3A   109.89  3.000
 GP3  O1B   PB   O3A   109.80  3.000
 GP3  PG    O3B  PB    123.27  3.000
 GP3  O5E   PG   O2G   108.95  3.000
 GP3  O5E   PG   O1G   109.64  3.000
 GP3  O2G   PG   O1G   119.94  3.000
 GP3  O5E   PG   O3B    93.48  3.000
 GP3  O2G   PG   O3B   110.79  3.000
 GP3  O1G   PG   O3B   110.81  3.000
 GP3  C5E   O5E  PG    118.26  3.000
 GP3  H52B  C5E  H51B  107.20  3.000
 GP3  H52B  C5E  C4E   108.31  3.000
 GP3  H51B  C5E  C4E   110.05  3.000
 GP3  H52B  C5E  O5E   110.99  3.000
 GP3  H51B  C5E  O5E   111.42  3.000
 GP3  C4E   C5E  O5E   108.81  3.000
 GP3  H4E   C4E  C3E   111.01  3.000
 GP3  H4E   C4E  O4E   107.95  3.000
 GP3  C3E   C4E  O4E   105.65  3.000
 GP3  H4E   C4E  C5E   109.24  3.000
 GP3  C3E   C4E  C5E   112.04  3.000
 GP3  O4E   C4E  C5E   110.83  3.000
 GP3  C1E   O4E  C4E   110.87  3.000
 GP3  H3E   C3E  C2E   111.91  3.000
 GP3  H3E   C3E  O3E   111.70  3.000
 GP3  C2E   C3E  O3E   110.86  3.000
 GP3  H3E   C3E  C4E   111.98  3.000
 GP3  C2E   C3E  C4E   100.92  3.000
 GP3  O3E   C3E  C4E   108.97  3.000
 GP3  HO3B  O3E  C3E   107.82  3.000
 GP3  H2E   C2E  C1E   109.66  3.000
 GP3  H2E   C2E  O2E   111.40  3.000
 GP3  C1E   C2E  O2E   109.91  3.000
 GP3  H2E   C2E  C3E   109.28  3.000
 GP3  C1E   C2E  C3E   101.21  3.000
 GP3  O2E   C2E  C3E   114.87  3.000
 GP3  HO2B  O2E  C2E   108.77  3.000
 GP3  H1E   C1E  N9B   106.28  3.000
 GP3  H1E   C1E  C2E   109.88  3.000
 GP3  N9B   C1E  C2E   113.77  3.000
 GP3  H1E   C1E  O4E   111.58  3.000
 GP3  N9B   C1E  O4E   109.31  3.000
 GP3  C2E   C1E  O4E   106.12  3.000
 GP3  C4B   N9B  C8B   106.66  3.000
 GP3  C4B   N9B  C1E   126.01  3.000
 GP3  C8B   N9B  C1E   127.30  3.000
 GP3  H8B   C8B  N7B   124.96  3.000
 GP3  H8B   C8B  N9B   122.54  3.000
 GP3  N7B   C8B  N9B   112.49  3.000
 GP3  C5B   N7B  C8B   104.96  3.000
 GP3  C4B   C5B  C6B   118.74  3.000
 GP3  C4B   C5B  N7B   110.66  3.000
 GP3  C6B   C5B  N7B   130.60  3.000
 GP3  N1B   C6B  O6B   120.47  3.000
 GP3  N1B   C6B  C5B   110.58  3.000
 GP3  O6B   C6B  C5B   128.94  3.000
 GP3  H1B   N1B  C2B   118.30  3.000
 GP3  H1B   N1B  C6B   115.58  3.000
 GP3  C2B   N1B  C6B   126.11  3.000
 GP3  N3B   C2B  N2B   120.02  3.000
 GP3  N3B   C2B  N1B   123.04  3.000
 GP3  N2B   C2B  N1B   116.92  3.000
 GP3  H22B  N2B  H21B  116.69  3.000
 GP3  H22B  N2B  C2B   121.20  3.000
 GP3  H21B  N2B  C2B   117.81  3.000
 GP3  C4B   N3B  C2B   113.20  3.000
 GP3  N3B   C4B  C5B   128.32  3.000
 GP3  N3B   C4B  N9B   126.45  3.000
 GP3  C5B   C4B  N9B   105.23  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
 GP3  CONST_01  C5A   N7A  C8A  N9A     0.00   0.0  0
 GP3  CONST_02  N7A   C5A  C4A  N9A     0.00   0.0  0
 GP3  CONST_03  C5A   C4A  N9A  C8A     0.00   0.0  0
 GP3  CONST_04  C4A   C5A  N7A  C8A     0.00   0.0  0
 GP3  CONST_05  C4A   N9A  C8A  N7A     0.00   0.0  0
 GP3  CONST_06  C5B   N7B  C8B  N9B     0.00   0.0  0
 GP3  CONST_07  N7B   C5B  C4B  N9B     0.00   0.0  0
 GP3  CONST_08  C5B   C4B  N9B  C8B     0.00   0.0  0
 GP3  CONST_09  C4B   C5B  N7B  C8B     0.00   0.0  0
 GP3  CONST_10  C4B   N9B  C8B  N7B     0.00   0.0  0
 GP3  CONST_11  C1D   N9A  C8A  N7A   180.00   0.0  0
 GP3  CONST_12  C1D   N9A  C4A  C5A   180.00   0.0  0
 GP3  CONST_13  C1D   N9A  C4A  N3A     0.00   0.0  0
 GP3  CONST_14  N7B   C8B  N9B  C1E   180.00   0.0  0
 GP3  CONST_15  C5B   C4B  N9B  C1E   180.00   0.0  0
 GP3  CONST_16  N3B   C4B  N9B  C1E     0.00   0.0  0
 GP3  CONST_17  C2A   N1A  C6A  C5A     0.00   0.0  0
 GP3  CONST_18  N3A   C2A  N1A  C6A     0.00   0.0  0
 GP3  CONST_19  C4A   N3A  C2A  N1A     0.00   0.0  0
 GP3  CONST_20  C2B   N1B  C6B  C5B     0.00   0.0  0
 GP3  CONST_21  N3B   C2B  N1B  C6B     0.00   0.0  0
 GP3  CONST_22  C4B   N3B  C2B  N1B     0.00   0.0  0
 GP3  CONST_23  N2A   C2A  N1A  C6A   180.00   0.0  0
 GP3  CONST_24  C2A   N1A  C6A  O6A   180.00   0.0  0
 GP3  CONST_25  C4A   N3A  C2A  N2A   180.00   0.0  0
 GP3  CONST_26  N2B   C2B  N1B  C6B   180.00   0.0  0
 GP3  CONST_27  C2B   N1B  C6B  O6B   180.00   0.0  0
 GP3  CONST_28  C4B   N3B  C2B  N2B   180.00   0.0  0
 GP3  CONST_29  H8A   C8A  N7A  C5A   180.00   0.0  0
 GP3  CONST_30  H8B   C8B  N9B  C1E     0.00   0.0  0
 GP3  CONST_31  H1A   N1A  C6A  C5A   180.00   0.0  0
 GP3  CONST_32  H1B   N1B  C6B  C5B   180.00   0.0  0
 GP3  CONST_33  H21A  N2A  C2A  N1A   180.00   0.0  0
 GP3  CONST_35  H21B  N2B  C2B  N1B   180.00   0.0  0
 GP3  Var_01    C4E   C5E  O5E  PG   -151.04  30.0  3
 GP3  Var_02    O1A   PA   O5D  C5D   -68.49  30.0  3
 GP3  Var_03    O1B   PB   O3A  PA     76.50  30.0  3
 GP3  Var_04    O1G   PG   O3B  PB     45.54  30.0  3
 GP3  Var_05    H51A  C5D  O5D  PA     99.10  30.0  3

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
 GP3  chir_01  C4D  C5D  O4D  C3D  negativ
 GP3  chir_02  C3D  O3D  C4D  C2D  positiv
 GP3  chir_03  C2D  O2D  C3D  C1D  positiv
 GP3  chir_04  C1D  O4D  N9A  C2D  negativ
 GP3  chir_07  C4E  C5E  O4E  C3E  negativ
 GP3  chir_08  C3E  O3E  C4E  C2E  positiv
 GP3  chir_09  C2E  O2E  C3E  C1E  positiv
 GP3  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
 GP3  plan-1  N9A   0.020
 GP3  plan-1  C8A   0.020
 GP3  plan-1  N7A   0.020
 GP3  plan-1  C5A   0.020
 GP3  plan-1  C6A   0.020
 GP3  plan-1  O6A   0.020
 GP3  plan-1  N1A   0.020
 GP3  plan-1  C2A   0.020
 GP3  plan-1  N2A   0.020
 GP3  plan-1  N3A   0.020
 GP3  plan-1  C4A   0.020
 GP3  plan-1  C1D   0.020
 GP3  plan-1  H8A   0.020
 GP3  plan-1  H1A   0.020
 GP3  plan-1  H21A  0.020
 GP3  plan-1  H22A  0.020
 GP3  plan-2  C1E   0.020
 GP3  plan-2  N9B   0.020
 GP3  plan-2  C8B   0.020
 GP3  plan-2  N7B   0.020
 GP3  plan-2  C5B   0.020
 GP3  plan-2  C6B   0.020
 GP3  plan-2  O6B   0.020
 GP3  plan-2  N1B   0.020
 GP3  plan-2  C2B   0.020
 GP3  plan-2  N2B   0.020
 GP3  plan-2  N3B   0.020
 GP3  plan-2  C4B   0.020
 GP3  plan-2  H8B   0.020
 GP3  plan-2  H1B   0.020
 GP3  plan-2  H21B  0.020
 GP3  plan-2  H22B  0.020

