# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Oct  2 10:27:16 2022
#   Inital geometry file: a 168 line input string
#   Ligand name: [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3R,4R,5R)-2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-yl hydrogen (R)-phosphate (non-preferred name)
#   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[C@@H]4[C@H](O)[C@@H](CO)O[C@H]4n5cnc6C(=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
 GPG  GPG  "GUANYLYL-2',5'-PHOSPHOGUANOSINE"  ligand  68  43  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_GPG
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
 GPG  N9A   N  NR5   0  -0.542  17.7679  34.7278  20.4477
 GPG  C8A   C  CR15  0   0.101  16.9698  34.4784  19.3570
 GPG  N7A   N  N     0  -0.443  15.7625  34.1407  19.6796
 GPG  C5A   C  CR56  0  -0.091  15.7521  34.1638  21.0519
 GPG  C6A   C  CR6   0   0.504  14.6990  33.8885  21.9733
 GPG  O6A   O  O     0  -0.461  13.5486  33.5617  21.7426
 GPG  N1A   N  NR16  0  -0.728  15.1465  34.0438  23.2931
 GPG  C2A   C  CR6   0   0.693  16.4034  34.4106  23.6794
 GPG  N2A   N  NH2   0  -0.830  16.6307  34.5392  24.9939
 GPG  N3A   N  N     0  -0.512  17.3642  34.6647  22.8253
 GPG  C4A   C  CR56  0   0.505  16.9894  34.5253  21.5477
 GPG  O5D   O  OH1   0  -0.664  20.6963  33.3442  23.5956
 GPG  C5D   C  CH2   0  -0.191  21.6386  33.7196  22.6232
 GPG  C4D   C  CH1   0  -0.001  21.0253  34.7023  21.6562
 GPG  O4D   O  O2    0  -0.489  19.9355  34.1067  20.9679
 GPG  C3D   C  CH1   0   0.033  20.4073  35.9573  22.2786
 GPG  O3D   O  OH1   0  -0.652  21.3321  36.9409  22.6332
 GPG  C2D   C  CH1   0  -0.112  19.4683  36.4243  21.1688
 GPG  O2D   O  O2    0  -0.600  20.1876  37.3168  20.3228
 GPG  C1D   C  CH1   0   0.222  19.1488  35.1183  20.4022
 GPG  P     P  P     0   1.478  19.3931  38.3357  19.3716
 GPG  O1P   O  O     0  -0.679  18.2186  37.7639  18.6888
 GPG  O2P   O  OH1   0  -0.725  20.5644  38.9022  18.4574
 GPG  O5E   O  O2    0  -0.581  19.0244  39.5928  20.2742
 GPG  C5E   C  CH2   0  -0.191  19.6701  39.9670  21.4931
 GPG  C4E   C  CH1   0  -0.078  21.1029  40.4296  21.2997
 GPG  O4E   O  O2    0  -0.482  21.1651  41.4732  20.3304
 GPG  C3E   C  CH1   0  -0.041  21.6745  41.0030  22.5985
 GPG  O3E   O  OH1   0  -0.660  23.0505  40.7754  22.7744
 GPG  C2E   C  CH1   0  -0.035  21.3624  42.4957  22.4344
 GPG  O2E   O  OH1   0  -0.645  22.1180  43.3574  23.2189
 GPG  C1E   C  CH1   0   0.180  21.5548  42.6847  20.9227
 GPG  N9B   N  NR5   0  -0.539  20.7883  43.7621  20.3598
 GPG  C8B   C  CR15  0   0.092  19.4218  43.9175  20.3889
 GPG  N7B   N  N     0  -0.439  19.0223  44.9811  19.7661
 GPG  C5B   C  CR56  0  -0.097  20.1722  45.5633  19.2953
 GPG  C6B   C  CR6   0   0.502  20.3654  46.7546  18.5368
 GPG  O6B   O  O     0  -0.463  19.5343  47.5493  18.1338
 GPG  N1B   N  NR16  0  -0.728  21.7276  46.9511  18.2682
 GPG  C2B   C  CR6   0   0.695  22.7517  46.1373  18.6608
 GPG  N2B   N  NH2   0  -0.831  23.9866  46.4727  18.2668
 GPG  N3B   N  N     0  -0.513  22.5665  45.0496  19.3682
 GPG  C4B   C  CR56  0   0.507  21.2788  44.8155  19.6488
 GPG  H8A   H  HCR5  0   0.294  17.3566  34.5719  18.3528
 GPG  H1A   H  HNR6  0   0.425  14.4513  33.8764  24.0103
 GPG  H21A  H  HNH2  0   0.415  15.9960  34.1553  25.6737
 GPG  H22A  H  HNH2  0   0.412  17.5849  34.6609  25.2897
 GPG  HO5A  H  HOH1  0   0.459  21.1432  32.8111  24.2588
 GPG  H51A  H  HCH2  0   0.220  22.0140  32.8548  22.0605
 GPG  H52A  H  HCH2  0   0.211  22.5161  34.2120  23.0620
 GPG  H4D   H  HCH1  0   0.238  21.8155  34.9991  20.9501
 GPG  H3D   H  HCH1  0   0.259  19.7797  35.6603  23.1231
 GPG  HO3A  H  HOH1  0   0.463  21.5838  36.8046  23.5511
 GPG  H2D   H  HCH1  0   0.296  18.5674  36.9026  21.5621
 GPG  H1D   H  HCH1  0   0.273  19.3881  35.2543  19.3423
 GPG  HOP2  H  HOH1  0   0.502  20.7534  38.3706  17.6708
 GPG  H51B  H  HCH2  0   0.258  19.6565  39.1403  22.2058
 GPG  H52B  H  HCH2  0   0.266  19.0556  40.7699  21.9026
 GPG  H4E   H  HCH1  0   0.270  21.7191  39.5932  20.9554
 GPG  H3E   H  HCH1  0   0.279  21.1784  40.5871  23.4785
 GPG  HO3B  H  HOH1  0   0.462  23.5179  40.8155  21.9321
 GPG  H2E   H  HCH1  0   0.271  20.3122  42.6630  22.6956
 GPG  HO2B  H  HOH1  0   0.446  23.0294  43.0393  23.2254
 GPG  H1E   H  HCH1  0   0.263  22.6040  42.9136  20.6999
 GPG  H8B   H  HCR5  0   0.297  18.7785  43.2041  20.8825
 GPG  H1B   H  HNR6  0   0.424  21.9482  47.7766  17.7248
 GPG  H21B  H  HNH2  0   0.416  24.1898  47.3775  17.8775
 GPG  H22B  H  HNH2  0   0.413  24.7603  45.9593  18.6534

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
 GPG  N9A  C8A   aromatic  1.374  0.020  1.374
 GPG  N9A  C4A   aromatic  1.363  0.020  1.363
 GPG  N9A  C1D   single    1.436  0.020  1.436
 GPG  C8A  N7A   aromatic  1.294  0.020  1.294
 GPG  C8A  H8A   single    0.930  0.020  1.080
 GPG  N7A  C5A   aromatic  1.373  0.020  1.373
 GPG  C5A  C6A   single    1.426  0.020  1.426
 GPG  C5A  C4A   aromatic  1.381  0.020  1.381
 GPG  C6A  O6A   double    1.218  0.020  1.218
 GPG  C6A  N1A   single    1.402  0.020  1.402
 GPG  N1A  C2A   single    1.365  0.020  1.365
 GPG  N1A  H1A   single    0.860  0.020  1.020
 GPG  C2A  N2A   single    1.340  0.020  1.340
 GPG  C2A  N3A   double    1.310  0.020  1.310
 GPG  N2A  H21A  single    0.890  0.020  1.040
 GPG  N2A  H22A  single    0.890  0.020  1.040
 GPG  N3A  C4A   single    1.339  0.020  1.339
 GPG  O5D  C5D   single    1.405  0.020  1.405
 GPG  O5D  HO5A  single    0.850  0.020  0.980
 GPG  C5D  C4D   single    1.509  0.020  1.509
 GPG  C5D  H51A  single    0.970  0.020  1.090
 GPG  C5D  H52A  single    0.970  0.020  1.090
 GPG  C4D  O4D   single    1.420  0.020  1.420
 GPG  C4D  C3D   single    1.531  0.020  1.531
 GPG  C4D  H4D   single    0.970  0.020  1.090
 GPG  O4D  C1D   single    1.401  0.020  1.401
 GPG  C3D  O3D   single    1.396  0.020  1.396
 GPG  C3D  C2D   single    1.527  0.020  1.527
 GPG  C3D  H3D   single    0.970  0.020  1.090
 GPG  O3D  HO3A  single    0.850  0.020  0.980
 GPG  C2D  O2D   single    1.425  0.020  1.425
 GPG  C2D  C1D   single    1.548  0.020  1.548
 GPG  C2D  H2D   single    0.970  0.020  1.090
 GPG  O2D  P     single    1.604  0.020  1.604
 GPG  C1D  H1D   single    0.970  0.020  1.090
 GPG  P    O1P   double    1.474  0.020  1.474
 GPG  P    O2P   single    1.590  0.020  1.590
 GPG  P    O5E   single    1.591  0.020  1.591
 GPG  O2P  HOP2  single    0.850  0.020  0.980
 GPG  O5E  C5E   single    1.429  0.020  1.429
 GPG  C5E  C4E   single    1.518  0.020  1.518
 GPG  C5E  H51B  single    0.970  0.020  1.090
 GPG  C5E  H52B  single    0.970  0.020  1.090
 GPG  C4E  O4E   single    1.426  0.020  1.426
 GPG  C4E  C3E   single    1.530  0.020  1.530
 GPG  C4E  H4E   single    0.970  0.020  1.090
 GPG  O4E  C1E   single    1.404  0.020  1.404
 GPG  C3E  O3E   single    1.406  0.020  1.406
 GPG  C3E  C2E   single    1.534  0.020  1.534
 GPG  C3E  H3E   single    0.970  0.020  1.090
 GPG  O3E  HO3B  single    0.850  0.020  0.980
 GPG  C2E  O2E   single    1.389  0.020  1.389
 GPG  C2E  C1E   single    1.536  0.020  1.536
 GPG  C2E  H2E   single    0.970  0.020  1.090
 GPG  O2E  HO2B  single    0.850  0.020  0.980
 GPG  C1E  N9B   single    1.437  0.020  1.437
 GPG  C1E  H1E   single    0.970  0.020  1.090
 GPG  N9B  C8B   aromatic  1.376  0.020  1.376
 GPG  N9B  C4B   aromatic  1.362  0.020  1.362
 GPG  C8B  N7B   aromatic  1.296  0.020  1.296
 GPG  C8B  H8B   single    0.930  0.020  1.080
 GPG  N7B  C5B   aromatic  1.372  0.020  1.372
 GPG  C5B  C6B   single    1.425  0.020  1.425
 GPG  C5B  C4B   aromatic  1.382  0.020  1.382
 GPG  C6B  O6B   double    1.218  0.020  1.218
 GPG  C6B  N1B   single    1.402  0.020  1.402
 GPG  N1B  C2B   single    1.366  0.020  1.366
 GPG  N1B  H1B   single    0.860  0.020  1.020
 GPG  C2B  N2B   single    1.339  0.020  1.339
 GPG  C2B  N3B   double    1.311  0.020  1.311
 GPG  N2B  H21B  single    0.890  0.020  1.040
 GPG  N2B  H22B  single    0.890  0.020  1.040
 GPG  N3B  C4B   single    1.338  0.020  1.338

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
 GPG  C1D   N9A  C4A   127.99  3.000
 GPG  C1D   N9A  C8A   125.64  3.000
 GPG  C4A   N9A  C8A   106.37  3.000
 GPG  H8A   C8A  N7A   126.03  3.000
 GPG  H8A   C8A  N9A   120.94  3.000
 GPG  N7A   C8A  N9A   113.03  3.000
 GPG  C5A   N7A  C8A   104.59  3.000
 GPG  C4A   C5A  C6A   118.70  3.000
 GPG  C4A   C5A  N7A   110.89  3.000
 GPG  C6A   C5A  N7A   130.41  3.000
 GPG  N1A   C6A  O6A   120.63  3.000
 GPG  N1A   C6A  C5A   110.55  3.000
 GPG  O6A   C6A  C5A   128.82  3.000
 GPG  H1A   N1A  C2A   118.43  3.000
 GPG  H1A   N1A  C6A   115.41  3.000
 GPG  C2A   N1A  C6A   126.15  3.000
 GPG  N3A   C2A  N2A   119.76  3.000
 GPG  N3A   C2A  N1A   122.87  3.000
 GPG  N2A   C2A  N1A   117.35  3.000
 GPG  H22A  N2A  H21A  116.46  3.000
 GPG  H22A  N2A  C2A   117.43  3.000
 GPG  H21A  N2A  C2A   121.27  3.000
 GPG  C4A   N3A  C2A   113.36  3.000
 GPG  N3A   C4A  C5A   128.37  3.000
 GPG  N3A   C4A  N9A   126.50  3.000
 GPG  C5A   C4A  N9A   105.13  3.000
 GPG  HO5A  O5D  C5D   108.29  3.000
 GPG  H52A  C5D  H51A  106.55  3.000
 GPG  H52A  C5D  C4D   106.79  3.000
 GPG  H51A  C5D  C4D   108.88  3.000
 GPG  H52A  C5D  O5D   112.29  3.000
 GPG  H51A  C5D  O5D   111.93  3.000
 GPG  C4D   C5D  O5D   110.17  3.000
 GPG  H4D   C4D  C3D   109.24  3.000
 GPG  H4D   C4D  O4D   110.68  3.000
 GPG  C3D   C4D  O4D   103.37  3.000
 GPG  H4D   C4D  C5D   107.15  3.000
 GPG  C3D   C4D  C5D   115.94  3.000
 GPG  O4D   C4D  C5D   110.45  3.000
 GPG  C1D   O4D  C4D   108.90  3.000
 GPG  H3D   C3D  C2D   106.95  3.000
 GPG  H3D   C3D  O3D   112.06  3.000
 GPG  C2D   C3D  O3D   112.12  3.000
 GPG  H3D   C3D  C4D   108.84  3.000
 GPG  C2D   C3D  C4D   101.74  3.000
 GPG  O3D   C3D  C4D   114.42  3.000
 GPG  HO3A  O3D  C3D   108.42  3.000
 GPG  H2D   C2D  C1D   112.16  3.000
 GPG  H2D   C2D  O2D   110.83  3.000
 GPG  C1D   C2D  O2D   109.80  3.000
 GPG  H2D   C2D  C3D   112.28  3.000
 GPG  C1D   C2D  C3D   103.24  3.000
 GPG  O2D   C2D  C3D   108.22  3.000
 GPG  P     O2D  C2D   119.99  3.000
 GPG  H1D   C1D  C2D   109.24  3.000
 GPG  H1D   C1D  O4D   110.97  3.000
 GPG  C2D   C1D  O4D   107.06  3.000
 GPG  H1D   C1D  N9A   105.94  3.000
 GPG  C2D   C1D  N9A   114.35  3.000
 GPG  O4D   C1D  N9A   109.33  3.000
 GPG  O5E   P    O2P   102.44  3.000
 GPG  O5E   P    O1P   112.63  3.000
 GPG  O2P   P    O1P   117.32  3.000
 GPG  O5E   P    O2D   106.27  3.000
 GPG  O2P   P    O2D   101.67  3.000
 GPG  O1P   P    O2D   115.01  3.000
 GPG  HOP2  O2P  P     114.54  3.000
 GPG  C5E   O5E  P     125.88  3.000
 GPG  H52B  C5E  H51B  107.78  3.000
 GPG  H52B  C5E  C4E   110.80  3.000
 GPG  H51B  C5E  C4E   109.01  3.000
 GPG  H52B  C5E  O5E   104.97  3.000
 GPG  H51B  C5E  O5E   110.67  3.000
 GPG  C4E   C5E  O5E   113.43  3.000
 GPG  H4E   C4E  C3E   110.06  3.000
 GPG  H4E   C4E  O4E   108.72  3.000
 GPG  C3E   C4E  O4E   106.64  3.000
 GPG  H4E   C4E  C5E   109.79  3.000
 GPG  C3E   C4E  C5E   111.01  3.000
 GPG  O4E   C4E  C5E   110.54  3.000
 GPG  C1E   O4E  C4E   110.92  3.000
 GPG  H3E   C3E  C2E   111.36  3.000
 GPG  H3E   C3E  O3E   106.38  3.000
 GPG  C2E   C3E  O3E   111.72  3.000
 GPG  H3E   C3E  C4E   111.80  3.000
 GPG  C2E   C3E  C4E   101.41  3.000
 GPG  O3E   C3E  C4E   114.27  3.000
 GPG  HO3B  O3E  C3E   111.01  3.000
 GPG  H2E   C2E  C1E   109.64  3.000
 GPG  H2E   C2E  O2E   106.99  3.000
 GPG  C1E   C2E  O2E   114.31  3.000
 GPG  H2E   C2E  C3E   108.56  3.000
 GPG  C1E   C2E  C3E   101.51  3.000
 GPG  O2E   C2E  C3E   115.64  3.000
 GPG  HO2B  O2E  C2E   108.23  3.000
 GPG  H1E   C1E  N9B   105.91  3.000
 GPG  H1E   C1E  C2E   110.21  3.000
 GPG  N9B   C1E  C2E   114.27  3.000
 GPG  H1E   C1E  O4E   111.10  3.000
 GPG  N9B   C1E  O4E   109.50  3.000
 GPG  C2E   C1E  O4E   105.92  3.000
 GPG  C4B   N9B  C8B   106.34  3.000
 GPG  C4B   N9B  C1E   126.31  3.000
 GPG  C8B   N9B  C1E   127.32  3.000
 GPG  H8B   C8B  N7B   125.33  3.000
 GPG  H8B   C8B  N9B   121.79  3.000
 GPG  N7B   C8B  N9B   112.89  3.000
 GPG  C5B   N7B  C8B   104.76  3.000
 GPG  C4B   C5B  C6B   118.68  3.000
 GPG  C4B   C5B  N7B   110.72  3.000
 GPG  C6B   C5B  N7B   130.60  3.000
 GPG  N1B   C6B  O6B   120.52  3.000
 GPG  N1B   C6B  C5B   110.53  3.000
 GPG  O6B   C6B  C5B   128.95  3.000
 GPG  H1B   N1B  C2B   118.47  3.000
 GPG  H1B   N1B  C6B   115.38  3.000
 GPG  C2B   N1B  C6B   126.15  3.000
 GPG  N3B   C2B  N2B   119.81  3.000
 GPG  N3B   C2B  N1B   122.93  3.000
 GPG  N2B   C2B  N1B   117.24  3.000
 GPG  H22B  N2B  H21B  116.91  3.000
 GPG  H22B  N2B  C2B   117.93  3.000
 GPG  H21B  N2B  C2B   121.71  3.000
 GPG  C4B   N3B  C2B   113.22  3.000
 GPG  N3B   C4B  C5B   128.48  3.000
 GPG  N3B   C4B  N9B   126.23  3.000
 GPG  C5B   C4B  N9B   105.29  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
 GPG  CONST_01  C5A   N7A  C8A  N9A     0.00   0.0  0
 GPG  CONST_02  N7A   C5A  C4A  N9A     0.00   0.0  0
 GPG  CONST_03  C5A   C4A  N9A  C8A     0.00   0.0  0
 GPG  CONST_04  C4A   C5A  N7A  C8A     0.00   0.0  0
 GPG  CONST_05  C4A   N9A  C8A  N7A     0.00   0.0  0
 GPG  CONST_06  C5B   N7B  C8B  N9B     0.00   0.0  0
 GPG  CONST_07  N7B   C5B  C4B  N9B     0.00   0.0  0
 GPG  CONST_08  C5B   C4B  N9B  C8B     0.00   0.0  0
 GPG  CONST_09  C4B   C5B  N7B  C8B     0.00   0.0  0
 GPG  CONST_10  C4B   N9B  C8B  N7B     0.00   0.0  0
 GPG  CONST_11  C1D   N9A  C8A  N7A   180.00   0.0  0
 GPG  CONST_12  C1D   N9A  C4A  C5A   180.00   0.0  0
 GPG  CONST_13  C1D   N9A  C4A  N3A     0.00   0.0  0
 GPG  CONST_14  N7B   C8B  N9B  C1E   180.00   0.0  0
 GPG  CONST_15  C5B   C4B  N9B  C1E   180.00   0.0  0
 GPG  CONST_16  N3B   C4B  N9B  C1E     0.00   0.0  0
 GPG  CONST_17  C2A   N1A  C6A  C5A     0.00   0.0  0
 GPG  CONST_18  N3A   C2A  N1A  C6A     0.00   0.0  0
 GPG  CONST_19  C4A   N3A  C2A  N1A     0.00   0.0  0
 GPG  CONST_20  C2B   N1B  C6B  C5B     0.00   0.0  0
 GPG  CONST_21  N3B   C2B  N1B  C6B     0.00   0.0  0
 GPG  CONST_22  C4B   N3B  C2B  N1B     0.00   0.0  0
 GPG  CONST_23  N2A   C2A  N1A  C6A   180.00   0.0  0
 GPG  CONST_24  C2A   N1A  C6A  O6A   180.00   0.0  0
 GPG  CONST_25  C4A   N3A  C2A  N2A   180.00   0.0  0
 GPG  CONST_26  N2B   C2B  N1B  C6B   180.00   0.0  0
 GPG  CONST_27  C2B   N1B  C6B  O6B   180.00   0.0  0
 GPG  CONST_28  C4B   N3B  C2B  N2B   180.00   0.0  0
 GPG  CONST_29  H8A   C8A  N7A  C5A   180.00   0.0  0
 GPG  CONST_30  H8A   C8A  N9A  C4A   180.00   0.0  0
 GPG  CONST_31  H8A   C8A  N9A  C1D     0.00   0.0  0
 GPG  CONST_32  H8B   C8B  N9B  C1E     0.00   0.0  0
 GPG  CONST_33  H8B   C8B  N7B  C5B   180.00   0.0  0
 GPG  CONST_34  H8B   C8B  N9B  C4B   180.00   0.0  0
 GPG  CONST_35  H1A   N1A  C6A  C5A   180.00   0.0  0
 GPG  CONST_36  H1A   N1A  C2A  N3A   180.00   0.0  0
 GPG  CONST_37  H1B   N1B  C6B  C5B   180.00   0.0  0
 GPG  CONST_38  H1B   N1B  C2B  N3B   180.00   0.0  0
 GPG  CONST_39  H1A   N1A  C6A  O6A     0.00   0.0  0
 GPG  CONST_41  H22A  N2A  C2A  N1A   180.00   0.0  0
 GPG  CONST_42  H1A   N1A  C2A  N2A     0.00   0.0  0
 GPG  CONST_43  H21A  N2A  C2A  N3A   180.00   0.0  0
 GPG  CONST_44  H22A  N2A  C2A  N3A     0.00   0.0  0
 GPG  CONST_45  H1B   N1B  C6B  O6B     0.00   0.0  0
 GPG  CONST_46  H21B  N2B  C2B  N1B     0.00   0.0  0
 GPG  CONST_47  H22B  N2B  C2B  N1B   180.00   0.0  0
 GPG  CONST_48  H1B   N1B  C2B  N2B     0.00   0.0  0
 GPG  CONST_49  H21B  N2B  C2B  N3B   180.00   0.0  0
 GPG  CONST_50  H22B  N2B  C2B  N3B     0.00   0.0  0
 GPG  Var_01    O1P   P    O2D  C2D   -42.18  30.0  3
 GPG  Var_02    O2P   P    O2D  C2D  -170.02  30.0  3
 GPG  Var_03    O5E   P    O2D  C2D    83.16  30.0  3
 GPG  Var_04    C4E   C5E  O5E  P      67.61  30.0  3
 GPG  Var_05    C5E   O5E  P    O2D    20.76  30.0  3
 GPG  Var_06    C5E   O5E  P    O1P   147.55  30.0  3
 GPG  Var_07    C5E   O5E  P    O2P   -85.51  30.0  3
 GPG  Var_08    H51B  C5E  O5E  P     -55.27  30.0  3
 GPG  Var_09    H52B  C5E  O5E  P    -171.29  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
 GPG  chir_01  C4D  C5D  O4D  C3D  negativ
 GPG  chir_02  C3D  O3D  C4D  C2D  positiv
 GPG  chir_03  C2D  O2D  C3D  C1D  positiv
 GPG  chir_04  C1D  O4D  N9A  C2D  negativ
 GPG  chir_06  C4E  C5E  O4E  C3E  negativ
 GPG  chir_07  C3E  O3E  C4E  C2E  positiv
 GPG  chir_08  C2E  O2E  C3E  C1E  positiv
 GPG  chir_09  C1E  O4E  N9B  C2E  negativ
 GPG  chir_10  P    O1P  O2P  O5E  both

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
 GPG  plan-1  N9A   0.020
 GPG  plan-1  C8A   0.020
 GPG  plan-1  N7A   0.020
 GPG  plan-1  C5A   0.020
 GPG  plan-1  C6A   0.020
 GPG  plan-1  O6A   0.020
 GPG  plan-1  N1A   0.020
 GPG  plan-1  C2A   0.020
 GPG  plan-1  N2A   0.020
 GPG  plan-1  N3A   0.020
 GPG  plan-1  C4A   0.020
 GPG  plan-1  C1D   0.020
 GPG  plan-1  H8A   0.020
 GPG  plan-1  H1A   0.020
 GPG  plan-1  H21A  0.020
 GPG  plan-1  H22A  0.020
 GPG  plan-2  C1E   0.020
 GPG  plan-2  N9B   0.020
 GPG  plan-2  C8B   0.020
 GPG  plan-2  N7B   0.020
 GPG  plan-2  C5B   0.020
 GPG  plan-2  C6B   0.020
 GPG  plan-2  O6B   0.020
 GPG  plan-2  N1B   0.020
 GPG  plan-2  C2B   0.020
 GPG  plan-2  N2B   0.020
 GPG  plan-2  N3B   0.020
 GPG  plan-2  C4B   0.020
 GPG  plan-2  H8B   0.020
 GPG  plan-2  H1B   0.020
 GPG  plan-2  H21B  0.020
 GPG  plan-2  H22B  0.020

