# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 16 10:37:41 2022
#   Inital geometry file: a 202 line input string
#   Ligand name: [[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl hydrogen phosphate
#   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)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(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
 AP5  AP5  '[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl hydrogen phosphate'  ligand  81  57  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_AP5
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
 AP5  PA    P  P      0   1.297  21.4857   7.4956  18.3351
 AP5  O1A   O  O      0  -0.710  22.5011   7.4594  17.2382
 AP5  O2A   O  OP    -1  -0.804  21.2995   8.7006  19.2016
 AP5  O3A   O  O2     0  -0.677  20.0434   6.9834  17.7452
 AP5  PB    P  P      0   1.325  18.6698   7.8361  17.4389
 AP5  O1B   O  O      0  -0.806  17.7865   6.9027  16.6768
 AP5  O2B   O  OP    -1  -0.712  19.0101   9.1870  16.8980
 AP5  O3B   O  O2     0  -0.744  18.1585   7.9771  19.0003
 AP5  PG    P  P      0   1.326  16.6378   8.2483  19.5451
 AP5  O1G   O  O      0  -0.689  16.7668   8.5659  20.9997
 AP5  O2G   O  OP    -1  -0.829  15.9148   9.1484  18.5969
 AP5  O3G   O  O2     0  -0.708  15.9313   6.7641  19.3667
 AP5  PD    P  P      0   1.286  16.1996   5.3947  20.1986
 AP5  O1D   O  O      0  -0.796  15.5755   4.3050  19.3571
 AP5  O2D   O  OP    -1  -0.786  17.6198   5.2623  20.6408
 AP5  O3D   O  O2     0  -0.758  15.1917   5.6656  21.4557
 AP5  PE    P  P      0   1.310  15.1909   5.1975  23.0326
 AP5  O1E   O  O      0  -0.828  16.5090   5.5058  23.6649
 AP5  O2E   O  OP    -1  -0.810  13.8940   5.7001  23.5770
 AP5  O5F   O  O2     0  -0.535  21.8149   6.1834  19.2729
 AP5  C5F   C  CH2    0  -0.140  21.0721   5.9155  20.4413
 AP5  C4F   C  CR15   0  -0.088  21.9270   5.9863  21.6863
 AP5  O4F   O  O      0  -0.490  22.9983   5.0451  21.6020
 AP5  C3F   C  CR15   0   0.052  22.5719   7.3442  21.9547
 AP5  O3F   O  OH1    0  -0.673  22.6550   7.5154  23.3512
 AP5  C2F   C  CR15   0   0.002  23.9557   7.1707  21.3386
 AP5  O2F   O  OH1    0  -0.649  24.8822   8.0467  21.9121
 AP5  C1F   C  CR15   0   0.201  24.2313   5.6973  21.6532
 AP5  N9A   N  NR5    0  -0.649  25.1481   5.0523  20.7516
 AP5  C8A   C  CR15   0   0.074  25.0742   4.9679  19.3848
 AP5  N7A   N  N      0  -0.354  26.0354   4.2664  18.8614
 AP5  C5A   C  CR56   0  -0.034  26.7843   3.8549  19.9351
 AP5  C6A   C  CR6    0   0.388  27.9503   3.0753  20.0487
 AP5  N6A   N  NH2    0  -0.819  28.5819   2.5636  18.9913
 AP5  N1A   N  N      0  -0.447  28.4363   2.8474  21.2754
 AP5  C2A   C  CR16   0   0.036  27.8035   3.3620  22.3263
 AP5  N3A   N  N      0  -0.358  26.7140   4.1081  22.3456
 AP5  C4A   C  CR56   0   0.531  26.2430   4.3243  21.1197
 AP5  O5J   O  O2     0  -0.530  15.0075   3.5668  22.9021
 AP5  C5J   C  CH2    0  -0.221  16.1060   2.6946  22.7488
 AP5  C4J   C  CH1    0  -0.008  15.6781   1.3909  22.1169
 AP5  O4J   O  O2     0  -0.513  14.7938   0.6715  22.9803
 AP5  C3J   C  CH1    0  -0.025  14.9163   1.5065  20.7945
 AP5  O3J   O  OH1    0  -0.670  15.7273   1.7582  19.7003
 AP5  C2J   C  CH1    0  -0.053  14.2033   0.1558  20.7507
 AP5  O2J   O  OH1    0  -0.664  15.1163  -0.8212  20.3299
 AP5  C1J   C  CH1    0   0.247  13.8506  -0.0361  22.2372
 AP5  N9B   N  NR5    0  -0.595  12.5166   0.4447  22.5640
 AP5  C8B   C  CR15   0   0.113  12.1276   1.6778  23.0108
 AP5  N7B   N  N      0  -0.435  10.8421   1.7699  23.2061
 AP5  C5B   C  CR56   0  -0.025  10.3538   0.5350  22.8672
 AP5  C6B   C  CR6    0   0.448   9.0613  -0.0228  22.8633
 AP5  N6B   N  NH2    0  -0.751   7.9769   0.6599  23.2356
 AP5  N1B   N  N      0  -0.478   8.9286  -1.2965  22.4762
 AP5  C2B   C  CR16   0   0.022  10.0111  -1.9807  22.1149
 AP5  N3B   N  N      0  -0.447  11.2669  -1.5716  22.0759
 AP5  C4B   C  CR56   0   0.477  11.3821  -0.3033  22.4670
 AP5  H51A  H  HCH2   0   0.146  20.2351   6.6038  20.5757
 AP5  H52A  H  HCH2   0   0.121  20.6432   4.9105  20.3636
 AP5  H4F   H  HCR5   0   0.235  21.2858   5.7165  22.5337
 AP5  H3F   H  HCR5   0   0.267  22.0145   8.1562  21.4784
 AP5  HO3A  H  HOH1   0   0.447  23.1842   8.3004  23.5290
 AP5  H2F   H  HCR5   0   0.254  23.8764   7.3194  20.2568
 AP5  HO2A  H  HOH1   0   0.460  25.6636   8.0894  21.3529
 AP5  H1F   H  HCR5   0   0.196  24.6874   5.6157  22.6463
 AP5  H8A   H  HCR5   0   0.292  24.2851   5.4500  18.8256
 AP5  H61A  H  HNH2   0   0.372  29.4052   2.0002  19.1149
 AP5  H62A  H  HNH2   0   0.382  28.2317   2.7019  18.0598
 AP5  H2A   H  HCR6   0   0.259  28.2468   3.1399  23.2914
 AP5  H51B  H  HCH2   0   0.229  16.8857   3.1209  22.1123
 AP5  H52B  H  HCH2   0   0.269  16.5689   2.4918  23.7212
 AP5  H4J   H  HCH1   0   0.252  16.5894   0.8002  21.9552
 AP5  H3J   H  HCH1   0   0.248  14.1450   2.2802  20.9108
 AP5  HO3B  H  HOH1   0   0.432  15.7244   2.7431  19.5558
 AP5  H2J   H  HCH1   0   0.295  13.3024   0.1692  20.1250
 AP5  HO2B  H  HOH1   0   0.457  14.6604  -1.6685  20.2893
 AP5  H1J   H  HCH1   0   0.265  13.8579  -1.0967  22.5089
 AP5  H8B   H  HCR5   0   0.293  12.8380   2.4735  23.1823
 AP5  H61B  H  HNH2   0   0.394   7.0673   0.2340  23.1862
 AP5  H62B  H  HNH2   0   0.414   8.0373   1.6281  23.4966
 AP5  H2B   H  HCR6   0   0.194   9.8330  -3.0081  21.8143

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
 AP5  PA   O1A   deloc     1.495  0.020  1.495
 AP5  PA   O2A   deloc     1.496  0.020  1.496
 AP5  PA   O3A   single    1.640  0.020  1.640
 AP5  PA   O5F   single    1.646  0.020  1.646
 AP5  O3A  PB    single    1.646  0.020  1.646
 AP5  PB   O1B   deloc     1.494  0.020  1.494
 AP5  PB   O2B   deloc     1.494  0.020  1.494
 AP5  PB   O3B   single    1.649  0.020  1.649
 AP5  O3B  PG    single    1.638  0.020  1.638
 AP5  PG   O1G   deloc     1.494  0.020  1.494
 AP5  PG   O2G   deloc     1.494  0.020  1.494
 AP5  PG   O3G   single    1.653  0.020  1.653
 AP5  O3G  PD    single    1.625  0.020  1.625
 AP5  PD   O1D   deloc     1.512  0.020  1.512
 AP5  PD   O2D   deloc     1.493  0.020  1.493
 AP5  PD   O3D   single    1.634  0.020  1.634
 AP5  O3D  PE    single    1.645  0.020  1.645
 AP5  PE   O1E   deloc     1.494  0.020  1.494
 AP5  PE   O2E   deloc     1.494  0.020  1.494
 AP5  PE   O5J   single    1.646  0.020  1.646
 AP5  O5F  C5F   single    1.410  0.020  1.410
 AP5  C5F  C4F   single    1.512  0.020  1.512
 AP5  C5F  H51A  single    0.970  0.020  1.090
 AP5  C5F  H52A  single    0.970  0.020  1.090
 AP5  C4F  O4F   single    1.428  0.020  1.428
 AP5  C4F  C3F   single    1.527  0.020  1.527
 AP5  C4F  H4F   single    0.970  0.020  1.090
 AP5  O4F  C1F   single    1.396  0.020  1.396
 AP5  C3F  O3F   single    1.409  0.020  1.409
 AP5  C3F  C2F   single    1.525  0.020  1.525
 AP5  C3F  H3F   single    0.970  0.020  1.090
 AP5  O3F  HO3A  single    0.850  0.020  0.980
 AP5  C2F  O2F   single    1.398  0.020  1.398
 AP5  C2F  C1F   single    1.532  0.020  1.532
 AP5  C2F  H2F   single    0.970  0.020  1.090
 AP5  O2F  HO2A  single    0.850  0.020  0.980
 AP5  C1F  N9A   single    1.438  0.020  1.438
 AP5  C1F  H1F   single    0.970  0.020  1.090
 AP5  N9A  C8A   aromatic  1.371  0.020  1.371
 AP5  N9A  C4A   aromatic  1.365  0.020  1.365
 AP5  C8A  N7A   aromatic  1.300  0.020  1.300
 AP5  C8A  H8A   single    0.930  0.020  1.080
 AP5  N7A  C5A   aromatic  1.372  0.020  1.372
 AP5  C5A  C6A   aromatic  1.407  0.020  1.407
 AP5  C5A  C4A   aromatic  1.384  0.020  1.384
 AP5  C6A  N6A   single    1.334  0.020  1.334
 AP5  C6A  N1A   aromatic  1.339  0.020  1.339
 AP5  N6A  H61A  single    0.860  0.020  1.020
 AP5  N6A  H62A  single    0.860  0.020  1.020
 AP5  N1A  C2A   aromatic  1.330  0.020  1.330
 AP5  C2A  N3A   aromatic  1.321  0.020  1.321
 AP5  C2A  H2A   single    0.930  0.020  1.080
 AP5  N3A  C4A   aromatic  1.331  0.020  1.331
 AP5  O5J  C5J   single    1.411  0.020  1.411
 AP5  C5J  C4J   single    1.511  0.020  1.511
 AP5  C5J  H51B  single    0.970  0.020  1.090
 AP5  C5J  H52B  single    0.970  0.020  1.090
 AP5  C4J  O4J   single    1.430  0.020  1.430
 AP5  C4J  C3J   single    1.531  0.020  1.531
 AP5  C4J  H4J   single    0.970  0.020  1.090
 AP5  O4J  C1J   single    1.394  0.020  1.394
 AP5  C3J  O3J   single    1.385  0.020  1.385
 AP5  C3J  C2J   single    1.528  0.020  1.528
 AP5  C3J  H3J   single    0.970  0.020  1.090
 AP5  O3J  HO3B  single    0.850  0.020  0.980
 AP5  C2J  O2J   single    1.402  0.020  1.402
 AP5  C2J  C1J   single    1.540  0.020  1.540
 AP5  C2J  H2J   single    0.970  0.020  1.090
 AP5  O2J  HO2B  single    0.850  0.020  0.980
 AP5  C1J  N9B   single    1.455  0.020  1.455
 AP5  C1J  H1J   single    0.970  0.020  1.090
 AP5  N9B  C8B   aromatic  1.368  0.020  1.368
 AP5  N9B  C4B   aromatic  1.362  0.020  1.362
 AP5  C8B  N7B   aromatic  1.303  0.020  1.303
 AP5  C8B  H8B   single    0.930  0.020  1.080
 AP5  N7B  C5B   aromatic  1.371  0.020  1.371
 AP5  C5B  C6B   aromatic  1.408  0.020  1.408
 AP5  C5B  C4B   aromatic  1.386  0.020  1.386
 AP5  C6B  N6B   single    1.334  0.020  1.334
 AP5  C6B  N1B   aromatic  1.338  0.020  1.338
 AP5  N6B  H61B  single    0.860  0.020  1.020
 AP5  N6B  H62B  single    0.860  0.020  1.020
 AP5  N1B  C2B   aromatic  1.331  0.020  1.331
 AP5  C2B  N3B   aromatic  1.321  0.020  1.321
 AP5  C2B  H2B   single    0.930  0.020  1.080
 AP5  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
 AP5  O5F   PA   O3A    97.57  3.000
 AP5  O5F   PA   O2A   109.70  3.000
 AP5  O3A   PA   O2A   110.52  3.000
 AP5  O5F   PA   O1A   105.23  3.000
 AP5  O3A   PA   O1A   109.01  3.000
 AP5  O2A   PA   O1A   121.94  3.000
 AP5  PB    O3A  PA    129.72  3.000
 AP5  O3B   PB   O2B   109.64  3.000
 AP5  O3B   PB   O1B   110.68  3.000
 AP5  O2B   PB   O1B   120.98  3.000
 AP5  O3B   PB   O3A    97.29  3.000
 AP5  O2B   PB   O3A   110.23  3.000
 AP5  O1B   PB   O3A   105.35  3.000
 AP5  PG    O3B  PB    128.09  3.000
 AP5  O3G   PG   O2G   105.40  3.000
 AP5  O3G   PG   O1G   109.43  3.000
 AP5  O2G   PG   O1G   122.10  3.000
 AP5  O3G   PG   O3B   102.25  3.000
 AP5  O2G   PG   O3B   109.76  3.000
 AP5  O1G   PG   O3B   106.19  3.000
 AP5  PD    O3G  PG    129.11  3.000
 AP5  O3D   PD   O2D   111.93  3.000
 AP5  O3D   PD   O1D   107.05  3.000
 AP5  O2D   PD   O1D   119.57  3.000
 AP5  O3D   PD   O3G    98.76  3.000
 AP5  O2D   PD   O3G   112.54  3.000
 AP5  O1D   PD   O3G   104.74  3.000
 AP5  PE    O3D  PD    133.69  3.000
 AP5  O5J   PE   O2E   105.40  3.000
 AP5  O5J   PE   O1E   109.65  3.000
 AP5  O2E   PE   O1E   122.84  3.000
 AP5  O5J   PE   O3D   101.89  3.000
 AP5  O2E   PE   O3D   104.72  3.000
 AP5  O1E   PE   O3D   110.27  3.000
 AP5  C5F   O5F  PA    121.20  3.000
 AP5  H52A  C5F  H51A  106.67  3.000
 AP5  H52A  C5F  C4F   108.83  3.000
 AP5  H51A  C5F  C4F   107.61  3.000
 AP5  H52A  C5F  O5F   108.77  3.000
 AP5  H51A  C5F  O5F   112.70  3.000
 AP5  C4F   C5F  O5F   112.06  3.000
 AP5  H4F   C4F  C3F   109.27  3.000
 AP5  H4F   C4F  O4F   108.79  3.000
 AP5  C3F   C4F  O4F   106.24  3.000
 AP5  H4F   C4F  C5F   107.11  3.000
 AP5  C3F   C4F  C5F   115.16  3.000
 AP5  O4F   C4F  C5F   110.16  3.000
 AP5  C1F   O4F  C4F   110.64  3.000
 AP5  H3F   C3F  C2F   111.77  3.000
 AP5  H3F   C3F  O3F   111.79  3.000
 AP5  C2F   C3F  O3F   111.14  3.000
 AP5  H3F   C3F  C4F   111.61  3.000
 AP5  C2F   C3F  C4F   102.19  3.000
 AP5  O3F   C3F  C4F   107.88  3.000
 AP5  HO3A  O3F  C3F   108.32  3.000
 AP5  H2F   C2F  C1F   110.28  3.000
 AP5  H2F   C2F  O2F   111.61  3.000
 AP5  C1F   C2F  O2F   113.53  3.000
 AP5  H2F   C2F  C3F   108.55  3.000
 AP5  C1F   C2F  C3F   100.94  3.000
 AP5  O2F   C2F  C3F   111.38  3.000
 AP5  HO2A  O2F  C2F   109.13  3.000
 AP5  H1F   C1F  N9A   105.63  3.000
 AP5  H1F   C1F  C2F   109.43  3.000
 AP5  N9A   C1F  C2F   114.66  3.000
 AP5  H1F   C1F  O4F   111.48  3.000
 AP5  N9A   C1F  O4F   109.30  3.000
 AP5  C2F   C1F  O4F   106.44  3.000
 AP5  C4A   N9A  C8A   106.20  3.000
 AP5  C4A   N9A  C1F   125.53  3.000
 AP5  C8A   N9A  C1F   128.16  3.000
 AP5  H8A   C8A  N7A   124.91  3.000
 AP5  H8A   C8A  N9A   121.84  3.000
 AP5  N7A   C8A  N9A   113.25  3.000
 AP5  C5A   N7A  C8A   104.50  3.000
 AP5  C4A   C5A  C6A   116.28  3.000
 AP5  C4A   C5A  N7A   110.76  3.000
 AP5  C6A   C5A  N7A   132.97  3.000
 AP5  N1A   C6A  N6A   119.29  3.000
 AP5  N1A   C6A  C5A   117.97  3.000
 AP5  N6A   C6A  C5A   122.74  3.000
 AP5  H62A  N6A  H61A  118.47  3.000
 AP5  H62A  N6A  C6A   121.14  3.000
 AP5  H61A  N6A  C6A   120.36  3.000
 AP5  C2A   N1A  C6A   119.03  3.000
 AP5  H2A   C2A  N3A   116.08  3.000
 AP5  H2A   C2A  N1A   115.42  3.000
 AP5  N3A   C2A  N1A   128.50  3.000
 AP5  C4A   N3A  C2A   111.73  3.000
 AP5  N3A   C4A  C5A   126.49  3.000
 AP5  N3A   C4A  N9A   128.22  3.000
 AP5  C5A   C4A  N9A   105.29  3.000
 AP5  C5J   O5J  PE    122.29  3.000
 AP5  H52B  C5J  H51B  106.71  3.000
 AP5  H52B  C5J  C4J   109.34  3.000
 AP5  H51B  C5J  C4J   107.16  3.000
 AP5  H52B  C5J  O5J   110.29  3.000
 AP5  H51B  C5J  O5J   112.18  3.000
 AP5  C4J   C5J  O5J   111.00  3.000
 AP5  H4J   C4J  C3J   109.05  3.000
 AP5  H4J   C4J  O4J   109.37  3.000
 AP5  C3J   C4J  O4J   104.59  3.000
 AP5  H4J   C4J  C5J   106.90  3.000
 AP5  C3J   C4J  C5J   115.92  3.000
 AP5  O4J   C4J  C5J   110.90  3.000
 AP5  C1J   O4J  C4J   110.61  3.000
 AP5  H3J   C3J  C2J   107.33  3.000
 AP5  H3J   C3J  O3J   111.52  3.000
 AP5  C2J   C3J  O3J   114.28  3.000
 AP5  H3J   C3J  C4J   108.13  3.000
 AP5  C2J   C3J  C4J   100.97  3.000
 AP5  O3J   C3J  C4J   113.88  3.000
 AP5  HO3B  O3J  C3J   107.02  3.000
 AP5  H2J   C2J  C1J   111.35  3.000
 AP5  H2J   C2J  O2J   111.84  3.000
 AP5  C1J   C2J  O2J   110.62  3.000
 AP5  H2J   C2J  C3J   112.88  3.000
 AP5  C1J   C2J  C3J   100.92  3.000
 AP5  O2J   C2J  C3J   108.71  3.000
 AP5  HO2B  O2J  C2J   108.52  3.000
 AP5  H1J   C1J  N9B   105.69  3.000
 AP5  H1J   C1J  C2J   111.03  3.000
 AP5  N9B   C1J  C2J   112.68  3.000
 AP5  H1J   C1J  O4J   110.79  3.000
 AP5  N9B   C1J  O4J   109.45  3.000
 AP5  C2J   C1J  O4J   107.24  3.000
 AP5  C4B   N9B  C8B   106.34  3.000
 AP5  C4B   N9B  C1J   124.47  3.000
 AP5  C8B   N9B  C1J   129.18  3.000
 AP5  H8B   C8B  N7B   124.93  3.000
 AP5  H8B   C8B  N9B   121.92  3.000
 AP5  N7B   C8B  N9B   113.14  3.000
 AP5  C5B   N7B  C8B   104.52  3.000
 AP5  C4B   C5B  C6B   116.15  3.000
 AP5  C4B   C5B  N7B   110.62  3.000
 AP5  C6B   C5B  N7B   133.23  3.000
 AP5  N1B   C6B  N6B   119.16  3.000
 AP5  N1B   C6B  C5B   117.98  3.000
 AP5  N6B   C6B  C5B   122.86  3.000
 AP5  H62B  N6B  H61B  118.38  3.000
 AP5  H62B  N6B  C6B   121.11  3.000
 AP5  H61B  N6B  C6B   120.31  3.000
 AP5  C2B   N1B  C6B   119.17  3.000
 AP5  H2B   C2B  N3B   116.17  3.000
 AP5  H2B   C2B  N1B   115.37  3.000
 AP5  N3B   C2B  N1B   128.46  3.000
 AP5  C4B   N3B  C2B   111.61  3.000
 AP5  N3B   C4B  C5B   126.63  3.000
 AP5  N3B   C4B  N9B   128.00  3.000
 AP5  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
 AP5  CONST_01  C5A   N7A  C8A  N9A     0.00   0.0  0
 AP5  CONST_02  N7A   C5A  C4A  N9A     0.00   0.0  0
 AP5  CONST_03  C6A   C5A  C4A  N9A   180.00   0.0  0
 AP5  CONST_04  C2A   N3A  C4A  N9A   180.00   0.0  0
 AP5  CONST_05  C5A   C4A  N9A  C8A     0.00   0.0  0
 AP5  CONST_06  N3A   C4A  N9A  C8A   180.00   0.0  0
 AP5  CONST_07  C6A   C5A  N7A  C8A   180.00   0.0  0
 AP5  CONST_08  C4A   C5A  N7A  C8A     0.00   0.0  0
 AP5  CONST_09  C4A   N9A  C8A  N7A     0.00   0.0  0
 AP5  CONST_10  N1A   C6A  C5A  N7A   180.00   0.0  0
 AP5  CONST_11  N3A   C4A  C5A  N7A   180.00   0.0  0
 AP5  CONST_12  C2A   N1A  C6A  C5A     0.00   0.0  0
 AP5  CONST_13  C2A   N3A  C4A  C5A     0.00   0.0  0
 AP5  CONST_14  N3A   C4A  C5A  C6A     0.00   0.0  0
 AP5  CONST_15  N3A   C2A  N1A  C6A     0.00   0.0  0
 AP5  CONST_16  C4A   C5A  C6A  N1A     0.00   0.0  0
 AP5  CONST_17  C4A   N3A  C2A  N1A     0.00   0.0  0
 AP5  CONST_18  C5B   N7B  C8B  N9B     0.00   0.0  0
 AP5  CONST_19  N7B   C5B  C4B  N9B     0.00   0.0  0
 AP5  CONST_20  C6B   C5B  C4B  N9B   180.00   0.0  0
 AP5  CONST_21  C2B   N3B  C4B  N9B   180.00   0.0  0
 AP5  CONST_22  C5B   C4B  N9B  C8B     0.00   0.0  0
 AP5  CONST_23  N3B   C4B  N9B  C8B   180.00   0.0  0
 AP5  CONST_24  C6B   C5B  N7B  C8B   180.00   0.0  0
 AP5  CONST_25  C4B   C5B  N7B  C8B     0.00   0.0  0
 AP5  CONST_26  C4B   N9B  C8B  N7B     0.00   0.0  0
 AP5  CONST_27  N1B   C6B  C5B  N7B   180.00   0.0  0
 AP5  CONST_28  N3B   C4B  C5B  N7B   180.00   0.0  0
 AP5  CONST_29  C2B   N1B  C6B  C5B     0.00   0.0  0
 AP5  CONST_30  C2B   N3B  C4B  C5B     0.00   0.0  0
 AP5  CONST_31  N3B   C4B  C5B  C6B     0.00   0.0  0
 AP5  CONST_32  N3B   C2B  N1B  C6B     0.00   0.0  0
 AP5  CONST_33  C4B   C5B  C6B  N1B     0.00   0.0  0
 AP5  CONST_34  C4B   N3B  C2B  N1B     0.00   0.0  0
 AP5  CONST_35  N7A   C8A  N9A  C1F   180.00   0.0  0
 AP5  CONST_36  C5A   C4A  N9A  C1F   180.00   0.0  0
 AP5  CONST_37  N3A   C4A  N9A  C1F     0.00   0.0  0
 AP5  CONST_38  N7B   C8B  N9B  C1J   180.00   0.0  0
 AP5  CONST_39  C5B   C4B  N9B  C1J   180.00   0.0  0
 AP5  CONST_40  N3B   C4B  N9B  C1J     0.00   0.0  0
 AP5  CONST_41  N6A   C6A  C5A  N7A     0.00   0.0  0
 AP5  CONST_42  C4A   C5A  C6A  N6A   180.00   0.0  0
 AP5  CONST_43  C2A   N1A  C6A  N6A   180.00   0.0  0
 AP5  CONST_44  N6B   C6B  C5B  N7B     0.00   0.0  0
 AP5  CONST_45  C4B   C5B  C6B  N6B   180.00   0.0  0
 AP5  CONST_46  C2B   N1B  C6B  N6B   180.00   0.0  0
 AP5  CONST_47  H8A   C8A  N9A  C1F     0.00   0.0  0
 AP5  CONST_48  H2A   C2A  N1A  C6A   180.00   0.0  0
 AP5  CONST_49  H8B   C8B  N9B  C1J     0.00   0.0  0
 AP5  CONST_50  H2B   C2B  N1B  C6B   180.00   0.0  0
 AP5  CONST_51  H61A  N6A  C6A  C5A   180.00   0.0  0
 AP5  CONST_52  H62A  N6A  C6A  C5A     0.00   0.0  0
 AP5  CONST_53  H61B  N6B  C6B  C5B   180.00   0.0  0
 AP5  CONST_54  H62B  N6B  C6B  C5B     0.00   0.0  0
 AP5  Var_01    C4F   C5F  O5F  PA   -116.23  30.0  3
 AP5  Var_02    C4J   C5J  O5J  PE   -157.32  30.0  3
 AP5  Var_03    O1B   PB   O3A  PA    169.47  30.0  3
 AP5  Var_04    O5F   PA   O3A  PB    142.13  30.0  2
 AP5  Var_05    O1G   PG   O3B  PB   -168.65  30.0  3
 AP5  Var_06    O1D   PD   O3G  PG   -164.50  30.0  3
 AP5  Var_07    O1E   PE   O3D  PD     51.35  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
 AP5  chir_05  C4F  C5F  O4F  C3F  negativ
 AP5  chir_06  C3F  O3F  C4F  C2F  positiv
 AP5  chir_07  C2F  O2F  C3F  C1F  positiv
 AP5  chir_08  C1F  O4F  N9A  C2F  negativ
 AP5  chir_09  C4J  C5J  O4J  C3J  negativ
 AP5  chir_10  C3J  O3J  C4J  C2J  positiv
 AP5  chir_11  C2J  O2J  C3J  C1J  positiv
 AP5  chir_12  C1J  O4J  N9B  C2J  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
 AP5  plan-1  C6A   0.020
 AP5  plan-1  N6A   0.020
 AP5  plan-1  H61A  0.020
 AP5  plan-1  H62A  0.020
 AP5  plan-2  C1F   0.020
 AP5  plan-2  N9A   0.020
 AP5  plan-2  C8A   0.020
 AP5  plan-2  N7A   0.020
 AP5  plan-2  C5A   0.020
 AP5  plan-2  C6A   0.020
 AP5  plan-2  N6A   0.020
 AP5  plan-2  N1A   0.020
 AP5  plan-2  C2A   0.020
 AP5  plan-2  N3A   0.020
 AP5  plan-2  C4A   0.020
 AP5  plan-2  H8A   0.020
 AP5  plan-2  H2A   0.020
 AP5  plan-3  C1J   0.020
 AP5  plan-3  N9B   0.020
 AP5  plan-3  C8B   0.020
 AP5  plan-3  N7B   0.020
 AP5  plan-3  C5B   0.020
 AP5  plan-3  C6B   0.020
 AP5  plan-3  N6B   0.020
 AP5  plan-3  N1B   0.020
 AP5  plan-3  C2B   0.020
 AP5  plan-3  N3B   0.020
 AP5  plan-3  C4B   0.020
 AP5  plan-3  H8B   0.020
 AP5  plan-3  H2B   0.020
 AP5  plan-4  C6B   0.020
 AP5  plan-4  N6B   0.020
 AP5  plan-4  H61B  0.020
 AP5  plan-4  H62B  0.020

