# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 15 03:09:27 2022
#   Inital geometry file: a 220 line input string
#   Ligand name: a 2 line input string
#   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)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
 GP5  GP5  '[[[[[(2S,3R,4S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] [(2S,3R,4S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl hydrogen phosphate'  ligand  83  59  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_GP5
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
 GP5  O6    O  O      0  -0.464  11.2021   5.4898    3.5489
 GP5  C6    C  CR6    0   0.500  12.1575   5.2673    2.8259
 GP5  N1    N  NR16   0  -0.727  12.7659   6.3070    2.1099
 GP5  C2    C  CR6    0   0.691  13.8258   6.1816    1.2579
 GP5  N2    N  NH2    0  -0.832  14.2477   7.2886    0.6298
 GP5  N3    N  N      0  -0.514  14.4107   5.0357    1.0131
 GP5  C4    C  CR56   0   0.508  13.8710   4.0040    1.6778
 GP5  C5    C  CR56   0  -0.090  12.8085   4.0264    2.5621
 GP5  N7    N  N      0  -0.445  12.5439   2.7694    3.0435
 GP5  C8    C  CR15   0   0.096  13.4210   2.0118    2.4650
 GP5  N9    N  NR5    0  -0.541  14.2645   2.6986    1.6272
 GP5  C1'   C  CH1    0   0.220  15.2974   2.0964    0.8204
 GP5  O4'   O  O2     0  -0.499  14.9660   2.2172   -0.5301
 GP5  C2'   C  CH1    0  -0.018  16.6781   2.7255    0.9763
 GP5  O2'   O  OH1    0  -0.658  17.2792   2.2310    2.1355
 GP5  C3'   C  CH1    0  -0.054  17.3360   2.3620   -0.3555
 GP5  O3'   O  OH1    0  -0.717  17.8661   1.0700   -0.2884
 GP5  C4'   C  CH1    0  -0.025  16.1424   2.4444   -1.3178
 GP5  C5'   C  CH2    0  -0.194  15.9894   3.7785   -2.0377
 GP5  O5'   O  O2     0  -0.624  17.1224   4.0745   -2.8249
 GP5  PCC   P  P      0   1.348  17.3485   3.4436   -4.3315
 GP5  OAN   O  O      0  -0.788  16.5185   2.2131   -4.5137
 GP5  OAE   O  OP    -1  -0.773  17.2935   4.5514   -5.3323
 GP5  OBG   O  O2     0  -0.746  18.9451   3.0856   -4.1792
 GP5  PCE   P  P      0   1.392  19.7855   2.1526   -3.1288
 GP5  OAP   O  O      0  -0.792  18.9795   0.9422   -2.7232
 GP5  OAG   O  OP    -1  -0.773  20.3946   3.0103   -2.0675
 GP5  OBI   O  O2     0  -0.741  20.9945   1.7114   -4.1271
 GP5  PCG   P  P      0   1.343  20.9566   1.2857   -5.7269
 GP5  OAR   O  O      0  -0.795  19.7432   0.4632   -6.0155
 GP5  OAI   O  OP    -1  -0.783  21.2817   2.4893   -6.5520
 GP5  OBJ   O  O2     0  -0.743  22.3127   0.3640   -5.7306
 GP5  PCF   P  P      0   1.351  22.8543  -0.7235   -4.6210
 GP5  OAQ   O  O      0  -0.803  21.7192  -1.4423   -3.9656
 GP5  OAH   O  OP    -1  -0.784  23.9320  -0.0680   -3.8188
 GP5  OBH   O  O2     0  -0.739  23.6460  -1.7337   -5.6517
 GP5  PCD   P  P      0   1.366  23.0474  -2.8307   -6.7161
 GP5  OAO   O  O      0  -0.778  23.2345  -4.2087   -6.1653
 GP5  OAF   O  OP    -1  -0.789  21.7271  -2.3799   -7.2586
 GP5  OBD   O  O2     0  -0.618  24.2158  -2.6784   -7.8652
 GP5  CAV   C  CH2    0  -0.180  24.3608  -1.5033   -8.6257
 GP5  CBZ   C  CH1    0  -0.004  24.2127  -1.7859  -10.1081
 GP5  OBF   O  O2     0  -0.490  25.1451  -2.7918  -10.5122
 GP5  CBV   C  CH1    0  -0.036  22.8376  -2.2840  -10.5462
 GP5  OAL   O  OH1    0  -0.669  22.6155  -1.8290  -11.8609
 GP5  CBW   C  CH1    0  -0.043  23.0162  -3.7976  -10.5115
 GP5  OAM   O  OH1    0  -0.659  22.1061  -4.4340  -11.3596
 GP5  CXB   C  CH1    0   0.201  24.4765  -3.9369  -10.9633
 GP5  NBY   N  NR5    0  -0.547  25.1345  -5.1219  -10.4721
 GP5  CAT   C  CR15   0   0.084  25.1935  -5.5890   -9.1777
 GP5  NAX   N  N      0  -0.443  25.8964  -6.6729   -9.0659
 GP5  CBP   C  CR56   0  -0.095  26.3329  -6.9422  -10.3386
 GP5  CBR   C  CR56   0   0.505  25.8739  -5.9859  -11.2233
 GP5  NAZ   N  N      0  -0.513  26.0902  -5.9020  -12.5429
 GP5  CBL   C  CR6    0   0.689  26.8279  -6.8784  -13.0093
 GP5  NAB   N  NH2    0  -0.832  27.0919  -6.9479  -14.3222
 GP5  NBB   N  NR16   0  -0.727  27.3293  -7.8731  -12.2197
 GP5  CBN   C  CR6    0   0.499  27.1406  -8.0055  -10.8366
 GP5  OAD   O  O      0  -0.465  27.6404  -8.9381  -10.2314
 GP5  HN1   H  HNR6   0   0.424  12.3532   7.2228    2.2393
 GP5  HN21  H  HNH2   0   0.414  13.9686   8.2062    0.9333
 GP5  HN22  H  HNH2   0   0.413  15.1060   7.2280    0.1081
 GP5  H8    H  HCR5   0   0.292  13.5222   0.9445    2.5985
 GP5  H1'   H  HCH1   0   0.248  15.3387   1.0444    1.1321
 GP5  H2'   H  HCH1   0   0.246  16.5722   3.8161    1.0112
 GP5  H2    H  HOH1   0   0.456  18.1026   2.7066    2.2820
 GP5  H3'   H  HCH1   0   0.229  18.1068   3.0939   -0.6234
 GP5  H1    H  HOH1   0   0.452  18.3066   0.9225   -1.1597
 GP5  H4'   H  HCH1   0   0.242  16.2157   1.6516   -2.0641
 GP5  H5'1  H  HCH2   0   0.225  15.8868   4.5862   -1.3083
 GP5  H5'2  H  HCH2   0   0.217  15.0688   3.7651   -2.6312
 GP5  HAV1  H  HCH2   0   0.229  25.3571  -1.0879   -8.4433
 GP5  HAV2  H  HCH2   0   0.216  23.6387  -0.7264   -8.3537
 GP5  HBZ   H  HCH1   0   0.249  24.4446  -0.8546  -10.6371
 GP5  HBV   H  HCH1   0   0.249  22.0495  -1.9532   -9.8607
 GP5  HAL   H  HOH1   0   0.449  21.8304  -2.2695  -12.2034
 GP5  HBW   H  HCH1   0   0.251  22.9032  -4.1392   -9.4783
 GP5  HAM   H  HOH1   0   0.464  22.0735  -5.3697  -11.1392
 GP5  HXB   H  HCH1   0   0.248  24.5140  -4.0070  -12.0554
 GP5  HAT   H  HCR5   0   0.293  24.6946  -5.0847   -8.3637
 GP5  HAB1  H  HNH2   0   0.411  26.8543  -6.1513  -14.8887
 GP5  HAB2  H  HNH2   0   0.414  27.8090  -7.5565  -14.6787
 GP5  HBB   H  HNR6   0   0.423  27.8898  -8.5962  -12.6536

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
 GP5  O6   C6    double    1.219  0.020  1.219
 GP5  C6   N1    single    1.401  0.020  1.401
 GP5  C6   C5    single    1.426  0.020  1.426
 GP5  N1   C2    single    1.366  0.020  1.366
 GP5  N1   HN1   single    0.860  0.020  1.020
 GP5  C2   N2    single    1.341  0.020  1.341
 GP5  C2   N3    double    1.310  0.020  1.310
 GP5  N2   HN21  single    0.890  0.020  1.040
 GP5  N2   HN22  single    0.890  0.020  1.040
 GP5  N3   C4    single    1.341  0.020  1.341
 GP5  C4   C5    aromatic  1.383  0.020  1.383
 GP5  C4   N9    aromatic  1.364  0.020  1.364
 GP5  C5   N7    aromatic  1.372  0.020  1.372
 GP5  N7   C8    aromatic  1.295  0.020  1.295
 GP5  C8   N9    aromatic  1.373  0.020  1.373
 GP5  C8   H8    single    0.930  0.020  1.080
 GP5  N9   C1'   single    1.442  0.020  1.442
 GP5  C1'  O4'   single    1.396  0.020  1.396
 GP5  C1'  C2'   single    1.525  0.020  1.525
 GP5  C1'  H1'   single    0.970  0.020  1.090
 GP5  O4'  C4'   single    1.434  0.020  1.434
 GP5  C2'  O2'   single    1.396  0.020  1.396
 GP5  C2'  C3'   single    1.529  0.020  1.529
 GP5  C2'  H2'   single    0.970  0.020  1.090
 GP5  O2'  H2    single    0.850  0.020  0.980
 GP5  C3'  O3'   single    1.398  0.020  1.398
 GP5  C3'  C4'   single    1.535  0.020  1.535
 GP5  C3'  H3'   single    0.970  0.020  1.090
 GP5  O3'  H1    single    0.850  0.020  0.980
 GP5  C4'  C5'   single    1.524  0.020  1.524
 GP5  C4'  H4'   single    0.970  0.020  1.090
 GP5  C5'  O5'   single    1.411  0.020  1.411
 GP5  C5'  H5'1  single    0.970  0.020  1.090
 GP5  C5'  H5'2  single    0.970  0.020  1.090
 GP5  O5'  PCC   single    1.649  0.020  1.649
 GP5  PCC  OAN   deloc     1.495  0.020  1.495
 GP5  PCC  OAE   deloc     1.494  0.020  1.494
 GP5  PCC  OBG   single    1.643  0.020  1.643
 GP5  OBG  PCE   single    1.637  0.020  1.637
 GP5  PCE  OAP   deloc     1.510  0.020  1.510
 GP5  PCE  OAG   deloc     1.494  0.020  1.494
 GP5  PCE  OBI   single    1.629  0.020  1.629
 GP5  OBI  PCG   single    1.656  0.020  1.656
 GP5  PCG  OAR   deloc     1.494  0.020  1.494
 GP5  PCG  OAI   deloc     1.495  0.020  1.495
 GP5  PCG  OBJ   single    1.640  0.020  1.640
 GP5  OBJ  PCF   single    1.645  0.020  1.645
 GP5  PCF  OAQ   deloc     1.495  0.020  1.495
 GP5  PCF  OAH   deloc     1.495  0.020  1.495
 GP5  PCF  OBH   single    1.646  0.020  1.646
 GP5  OBH  PCD   single    1.642  0.020  1.642
 GP5  PCD  OAO   deloc     1.496  0.020  1.496
 GP5  PCD  OAF   deloc     1.497  0.020  1.497
 GP5  PCD  OBD   single    1.646  0.020  1.646
 GP5  OBD  CAV   single    1.407  0.020  1.407
 GP5  CAV  CBZ   single    1.516  0.020  1.516
 GP5  CAV  HAV1  single    0.970  0.020  1.090
 GP5  CAV  HAV2  single    0.970  0.020  1.090
 GP5  CBZ  OBF   single    1.430  0.020  1.430
 GP5  CBZ  CBV   single    1.527  0.020  1.527
 GP5  CBZ  HBZ   single    0.970  0.020  1.090
 GP5  OBF  CXB   single    1.401  0.020  1.401
 GP5  CBV  OAL   single    1.409  0.020  1.409
 GP5  CBV  CBW   single    1.524  0.020  1.524
 GP5  CBV  HBV   single    0.970  0.020  1.090
 GP5  OAL  HAL   single    0.850  0.020  0.980
 GP5  CBW  OAM   single    1.397  0.020  1.397
 GP5  CBW  CXB   single    1.535  0.020  1.535
 GP5  CBW  HBW   single    0.970  0.020  1.090
 GP5  OAM  HAM   single    0.850  0.020  0.980
 GP5  CXB  NBY   single    1.442  0.020  1.442
 GP5  CXB  HXB   single    0.970  0.020  1.090
 GP5  NBY  CAT   aromatic  1.377  0.020  1.377
 GP5  NBY  CBR   aromatic  1.363  0.020  1.363
 GP5  CAT  NAX   aromatic  1.297  0.020  1.297
 GP5  CAT  HAT   single    0.930  0.020  1.080
 GP5  NAX  CBP   aromatic  1.372  0.020  1.372
 GP5  CBP  CBR   aromatic  1.381  0.020  1.381
 GP5  CBP  CBN   single    1.425  0.020  1.425
 GP5  CBR  NAZ   single    1.340  0.020  1.340
 GP5  NAZ  CBL   double    1.310  0.020  1.310
 GP5  CBL  NAB   single    1.341  0.020  1.341
 GP5  CBL  NBB   single    1.365  0.020  1.365
 GP5  NAB  HAB1  single    0.890  0.020  1.040
 GP5  NAB  HAB2  single    0.890  0.020  1.040
 GP5  NBB  CBN   single    1.402  0.020  1.402
 GP5  NBB  HBB   single    0.860  0.020  1.020
 GP5  CBN  OAD   double    1.219  0.020  1.219

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
 GP5  C5    C6   N1    110.67  3.000
 GP5  C5    C6   O6    128.80  3.000
 GP5  N1    C6   O6    120.54  3.000
 GP5  HN1   N1   C2    118.62  3.000
 GP5  HN1   N1   C6    115.39  3.000
 GP5  C2    N1   C6    125.99  3.000
 GP5  N3    C2   N2    119.62  3.000
 GP5  N3    C2   N1    122.93  3.000
 GP5  N2    C2   N1    117.43  3.000
 GP5  HN22  N2   HN21  116.62  3.000
 GP5  HN22  N2   C2    117.49  3.000
 GP5  HN21  N2   C2    121.63  3.000
 GP5  C4    N3   C2    113.63  3.000
 GP5  N9    C4   C5    105.12  3.000
 GP5  N9    C4   N3    127.00  3.000
 GP5  C5    C4   N3    127.88  3.000
 GP5  N7    C5   C4    110.97  3.000
 GP5  N7    C5   C6    130.12  3.000
 GP5  C4    C5   C6    118.90  3.000
 GP5  C8    N7   C5    104.39  3.000
 GP5  H8    C8   N9    120.80  3.000
 GP5  H8    C8   N7    125.87  3.000
 GP5  N9    C8   N7    113.33  3.000
 GP5  C1'   N9   C8    124.92  3.000
 GP5  C1'   N9   C4    128.81  3.000
 GP5  C8    N9   C4    106.19  3.000
 GP5  H1'   C1'  C2'   109.39  3.000
 GP5  H1'   C1'  O4'   111.50  3.000
 GP5  C2'   C1'  O4'   106.15  3.000
 GP5  H1'   C1'  N9    105.56  3.000
 GP5  C2'   C1'  N9    114.77  3.000
 GP5  O4'   C1'  N9    109.58  3.000
 GP5  C4'   O4'  C1'   110.51  3.000
 GP5  H2'   C2'  C3'   107.80  3.000
 GP5  H2'   C2'  O2'   111.56  3.000
 GP5  C3'   C2'  O2'   116.98  3.000
 GP5  H2'   C2'  C1'   109.03  3.000
 GP5  C3'   C2'  C1'   101.68  3.000
 GP5  O2'   C2'  C1'   109.18  3.000
 GP5  H2    O2'  C2'   108.65  3.000
 GP5  H3'   C3'  C4'   110.96  3.000
 GP5  H3'   C3'  O3'   111.23  3.000
 GP5  C4'   C3'  O3'   111.99  3.000
 GP5  H3'   C3'  C2'   110.89  3.000
 GP5  C4'   C3'  C2'   101.46  3.000
 GP5  O3'   C3'  C2'   109.94  3.000
 GP5  H1    O3'  C3'   105.36  3.000
 GP5  H4'   C4'  C5'   108.65  3.000
 GP5  H4'   C4'  C3'   109.72  3.000
 GP5  C5'   C4'  C3'   114.91  3.000
 GP5  H4'   C4'  O4'   108.40  3.000
 GP5  C5'   C4'  O4'   108.41  3.000
 GP5  C3'   C4'  O4'   106.56  3.000
 GP5  H5'2  C5'  H5'1  106.96  3.000
 GP5  H5'2  C5'  O5'   112.03  3.000
 GP5  H5'1  C5'  O5'   107.01  3.000
 GP5  H5'2  C5'  C4'   109.25  3.000
 GP5  H5'1  C5'  C4'   109.95  3.000
 GP5  O5'   C5'  C4'   111.51  3.000
 GP5  PCC   O5'  C5'   122.65  3.000
 GP5  OBG   PCC  OAE   105.03  3.000
 GP5  OBG   PCC  OAN   111.80  3.000
 GP5  OAE   PCC  OAN   120.54  3.000
 GP5  OBG   PCC  O5'    97.58  3.000
 GP5  OAE   PCC  O5'   108.86  3.000
 GP5  OAN   PCC  O5'   110.49  3.000
 GP5  PCE   OBG  PCC   133.03  3.000
 GP5  OBI   PCE  OAG   106.75  3.000
 GP5  OBI   PCE  OAP   110.11  3.000
 GP5  OAG   PCE  OAP   119.14  3.000
 GP5  OBI   PCE  OBG    98.17  3.000
 GP5  OAG   PCE  OBG   109.74  3.000
 GP5  OAP   PCE  OBG   110.81  3.000
 GP5  PCG   OBI  PCE   130.15  3.000
 GP5  OBJ   PCG  OAI   105.75  3.000
 GP5  OBJ   PCG  OAR   111.21  3.000
 GP5  OAI   PCG  OAR   120.88  3.000
 GP5  OBJ   PCG  OBI    97.34  3.000
 GP5  OAI   PCG  OBI   108.74  3.000
 GP5  OAR   PCG  OBI   110.29  3.000
 GP5  PCF   OBJ  PCG   129.96  3.000
 GP5  OBH   PCF  OAH   104.98  3.000
 GP5  OBH   PCF  OAQ   110.16  3.000
 GP5  OAH   PCF  OAQ   121.53  3.000
 GP5  OBH   PCF  OBJ    98.14  3.000
 GP5  OAH   PCF  OBJ   108.02  3.000
 GP5  OAQ   PCF  OBJ   111.32  3.000
 GP5  PCD   OBH  PCF   129.85  3.000
 GP5  OBD   PCD  OAF   110.20  3.000
 GP5  OBD   PCD  OAO   104.68  3.000
 GP5  OAF   PCD  OAO   121.42  3.000
 GP5  OBD   PCD  OBH    97.58  3.000
 GP5  OAF   PCD  OBH   110.82  3.000
 GP5  OAO   PCD  OBH   109.35  3.000
 GP5  CAV   OBD  PCD   121.85  3.000
 GP5  HAV2  CAV  HAV1  106.84  3.000
 GP5  HAV2  CAV  CBZ   108.09  3.000
 GP5  HAV1  CAV  CBZ   108.81  3.000
 GP5  HAV2  CAV  OBD   112.97  3.000
 GP5  HAV1  CAV  OBD   108.70  3.000
 GP5  CBZ   CAV  OBD   111.26  3.000
 GP5  HBZ   CBZ  CBV   109.23  3.000
 GP5  HBZ   CBZ  OBF   108.86  3.000
 GP5  CBV   CBZ  OBF   106.07  3.000
 GP5  HBZ   CBZ  CAV   107.03  3.000
 GP5  CBV   CBZ  CAV   115.43  3.000
 GP5  OBF   CBZ  CAV   110.10  3.000
 GP5  CXB   OBF  CBZ   110.79  3.000
 GP5  HBV   CBV  CBW   111.70  3.000
 GP5  HBV   CBV  OAL   111.90  3.000
 GP5  CBW   CBV  OAL   111.12  3.000
 GP5  HBV   CBV  CBZ   111.71  3.000
 GP5  CBW   CBV  CBZ   102.23  3.000
 GP5  OAL   CBV  CBZ   107.72  3.000
 GP5  HAL   OAL  CBV   108.22  3.000
 GP5  HBW   CBW  CXB   110.36  3.000
 GP5  HBW   CBW  OAM   111.33  3.000
 GP5  CXB   CBW  OAM   113.55  3.000
 GP5  HBW   CBW  CBV   108.63  3.000
 GP5  CXB   CBW  CBV   101.24  3.000
 GP5  OAM   CBW  CBV   111.23  3.000
 GP5  HAM   OAM  CBW   109.03  3.000
 GP5  HXB   CXB  NBY   105.76  3.000
 GP5  HXB   CXB  CBW   109.38  3.000
 GP5  NBY   CXB  CBW   114.11  3.000
 GP5  HXB   CXB  OBF   110.93  3.000
 GP5  NBY   CXB  OBF   110.15  3.000
 GP5  CBW   CXB  OBF   106.56  3.000
 GP5  CBR   NBY  CAT   106.25  3.000
 GP5  CBR   NBY  CXB   125.51  3.000
 GP5  CAT   NBY  CXB   128.20  3.000
 GP5  HAT   CAT  NAX   125.16  3.000
 GP5  HAT   CAT  NBY   122.03  3.000
 GP5  NAX   CAT  NBY   112.81  3.000
 GP5  CBP   NAX  CAT   104.87  3.000
 GP5  CBN   CBP  CBR   118.76  3.000
 GP5  CBN   CBP  NAX   130.60  3.000
 GP5  CBR   CBP  NAX   110.64  3.000
 GP5  NAZ   CBR  CBP   128.36  3.000
 GP5  NAZ   CBR  NBY   126.21  3.000
 GP5  CBP   CBR  NBY   105.43  3.000
 GP5  CBL   NAZ  CBR   113.27  3.000
 GP5  NBB   CBL  NAB   117.14  3.000
 GP5  NBB   CBL  NAZ   122.96  3.000
 GP5  NAB   CBL  NAZ   119.88  3.000
 GP5  HAB2  NAB  HAB1  116.61  3.000
 GP5  HAB2  NAB  CBL   121.25  3.000
 GP5  HAB1  NAB  CBL   117.63  3.000
 GP5  HBB   NBB  CBN   115.45  3.000
 GP5  HBB   NBB  CBL   118.41  3.000
 GP5  CBN   NBB  CBL   126.14  3.000
 GP5  OAD   CBN  NBB   120.45  3.000
 GP5  OAD   CBN  CBP   129.03  3.000
 GP5  NBB   CBN  CBP   110.52  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
 GP5  CONST_01  C8    N7   C5   C4      0.00   0.0  0
 GP5  CONST_02  N7    C8   N9   C4      0.00   0.0  0
 GP5  CONST_03  C8    N9   C4   C5      0.00   0.0  0
 GP5  CONST_04  N9    C8   N7   C5      0.00   0.0  0
 GP5  CONST_05  N9    C4   C5   N7      0.00   0.0  0
 GP5  CONST_06  CBP   NAX  CAT  NBY     0.00   0.0  0
 GP5  CONST_07  NAX   CBP  CBR  NBY     0.00   0.0  0
 GP5  CONST_08  CBP   CBR  NBY  CAT     0.00   0.0  0
 GP5  CONST_09  CBR   CBP  NAX  CAT     0.00   0.0  0
 GP5  CONST_10  CBR   NBY  CAT  NAX     0.00   0.0  0
 GP5  CONST_11  C1'   N9   C4   N3      0.00   0.0  0
 GP5  CONST_12  C1'   N9   C4   C5    180.00   0.0  0
 GP5  CONST_13  C1'   N9   C8   N7    180.00   0.0  0
 GP5  CONST_14  NAX   CAT  NBY  CXB   180.00   0.0  0
 GP5  CONST_15  CBP   CBR  NBY  CXB   180.00   0.0  0
 GP5  CONST_16  NAZ   CBR  NBY  CXB     0.00   0.0  0
 GP5  CONST_17  N3    C2   N1   C6      0.00   0.0  0
 GP5  CONST_18  C4    N3   C2   N1      0.00   0.0  0
 GP5  CONST_19  C5    C6   N1   C2      0.00   0.0  0
 GP5  CONST_20  CBL   NBB  CBN  CBP     0.00   0.0  0
 GP5  CONST_21  NBB   CBL  NAZ  CBR     0.00   0.0  0
 GP5  CONST_22  CBN   NBB  CBL  NAZ     0.00   0.0  0
 GP5  CONST_23  C2    N1   C6   O6    180.00   0.0  0
 GP5  CONST_24  N2    C2   N1   C6    180.00   0.0  0
 GP5  CONST_25  C4    N3   C2   N2    180.00   0.0  0
 GP5  CONST_26  NAB   CBL  NAZ  CBR   180.00   0.0  0
 GP5  CONST_27  OAD   CBN  NBB  CBL   180.00   0.0  0
 GP5  CONST_28  CBN   NBB  CBL  NAB   180.00   0.0  0
 GP5  CONST_29  H8    C8   N9   C4    180.00   0.0  0
 GP5  CONST_30  HAT   CAT  NBY  CXB     0.00   0.0  0
 GP5  CONST_31  HN1   N1   C2   N3    180.00   0.0  0
 GP5  CONST_32  HBB   NBB  CBN  CBP   180.00   0.0  0
 GP5  CONST_34  HN22  N2   C2   N1    180.00   0.0  0
 GP5  CONST_35  HAB1  NAB  CBL  NAZ     0.00   0.0  0
 GP5  CONST_36  HAB2  NAB  CBL  NAZ   180.00   0.0  0
 GP5  Var_01    CBZ   CAV  OBD  PCD  -120.74  30.0  3
 GP5  Var_02    OAN   PCC  O5'  C5'   -20.40  30.0  3
 GP5  Var_03    OAP   PCE  OBG  PCC    34.74  30.0  3
 GP5  Var_04    OAR   PCG  OBI  PCE   -38.78  30.0  3
 GP5  Var_05    OAQ   PCF  OBJ  PCG    33.97  30.0  3
 GP5  Var_06    OAO   PCD  OBH  PCF  -104.61  30.0  3
 GP5  Var_07    H5'1  C5'  O5'  PCC  -158.17  30.0  1

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
 GP5  chir_01  C1'  N9   O4'  C2'  negativ
 GP5  chir_02  C2'  O2'  C1'  C3'  positiv
 GP5  chir_03  C3'  O3'  C4'  C2'  negativ
 GP5  chir_04  C4'  O4'  C3'  C5'  positiv
 GP5  chir_10  CBZ  CAV  OBF  CBV  negativ
 GP5  chir_11  CBV  OAL  CBZ  CBW  positiv
 GP5  chir_12  CBW  OAM  CBV  CXB  positiv
 GP5  chir_13  CXB  OBF  NBY  CBW  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
 GP5  plan-1  O6    0.020
 GP5  plan-1  C6    0.020
 GP5  plan-1  N1    0.020
 GP5  plan-1  C2    0.020
 GP5  plan-1  N2    0.020
 GP5  plan-1  N3    0.020
 GP5  plan-1  C4    0.020
 GP5  plan-1  C5    0.020
 GP5  plan-1  N7    0.020
 GP5  plan-1  C8    0.020
 GP5  plan-1  N9    0.020
 GP5  plan-1  C1'   0.020
 GP5  plan-1  HN1   0.020
 GP5  plan-1  HN21  0.020
 GP5  plan-1  HN22  0.020
 GP5  plan-1  H8    0.020
 GP5  plan-2  CXB   0.020
 GP5  plan-2  NBY   0.020
 GP5  plan-2  CAT   0.020
 GP5  plan-2  NAX   0.020
 GP5  plan-2  CBP   0.020
 GP5  plan-2  CBR   0.020
 GP5  plan-2  NAZ   0.020
 GP5  plan-2  CBL   0.020
 GP5  plan-2  NAB   0.020
 GP5  plan-2  NBB   0.020
 GP5  plan-2  CBN   0.020
 GP5  plan-2  OAD   0.020
 GP5  plan-2  HAT   0.020
 GP5  plan-2  HAB1  0.020
 GP5  plan-2  HAB2  0.020
 GP5  plan-2  HBB   0.020

