# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 27 12:26:59 2020
#   Inital geometry file: a 189 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] [(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)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
 B4P  B4P  '[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-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  77  53  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_B4P
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
 B4P  PA    P  P      0   1.267   0.9316   0.7343   0.4934
 B4P  O1A   O  O      0  -0.721   1.7855  -0.1246   1.3808
 B4P  O2A   O  OP    -1  -0.866  -0.2286   0.1545  -0.2443
 B4P  O3A   O  O2     0  -0.580   0.5160   2.1201   1.2608
 B4P  PB    P  P      0   1.280  -0.5696   2.3622   2.4671
 B4P  O1B   O  O      0  -0.790  -0.1935   3.6682   3.0897
 B4P  O2B   O  OP    -1  -0.819  -0.6696   1.1303   3.3206
 B4P  O3B   O  O2     0  -0.760  -1.9588   2.5028   1.6295
 B4P  PG    P  P      0   1.321  -2.7465   3.9153   1.3342
 B4P  O1G   O  O      0  -0.803  -3.2997   4.4728   2.6060
 B4P  O2G   O  OP    -1  -0.789  -1.9309   4.7595   0.4071
 B4P  O3G   O  O2     0  -0.768  -3.9685   3.2281   0.4632
 B4P  PD    P  P      0   1.341  -5.5324   3.6962   0.6199
 B4P  O1D   O  O      0  -0.735  -6.1800   2.9805   1.7670
 B4P  O2D   O  OP    -1  -0.862  -5.6289   5.1821   0.4766
 B4P  O5E   O  O2     0  -0.561   1.9186   1.5311  -0.5719
 B4P  C5E   C  CH2    0  -0.169   2.7947   0.7579  -1.3560
 B4P  C4E   C  CH1    0  -0.046   4.1962   1.3216  -1.2889
 B4P  O4E   O  O2     0  -0.431   4.6884   1.3152   0.0509
 B4P  C3E   C  CH1    0  -0.038   5.1995   0.4966  -2.0938
 B4P  O3E   O  OH1    0  -0.630   5.2603   0.9588  -3.4148
 B4P  C2E   C  CH1    0  -0.038   6.4971   0.7058  -1.3074
 B4P  O2E   O  OH1    0  -0.663   7.0664   1.9531  -1.5982
 B4P  C1E   C  CH1    0   0.184   5.9649   0.7684   0.1220
 B4P  N9A   N  NR5    0  -0.520   5.8866  -0.5613   0.7270
 B4P  C8A   C  CR15   0   0.078   4.7767  -1.2050   1.2091
 B4P  N7A   N  N      0  -0.492   5.0553  -2.3528   1.7626
 B4P  C5A   C  CR5    0   0.019   6.4155  -2.4664   1.6579
 B4P  C6A   C  C      0   0.366   7.3305  -3.4511   2.0729
 B4P  N6A   N  NH2    0  -0.779   6.9528  -4.5675   2.7001
 B4P  N1A   N  N      0  -0.382   8.6303  -3.2412   1.8365
 B4P  C2A   C  C1     0   0.085   9.0043  -2.1203   1.2243
 B4P  N3A   N  N      0  -0.525   8.2459  -1.1313   0.7856
 B4P  C4A   C  CR5    0   0.478   6.9538  -1.3563   1.0260
 B4P  O5F   O  O2     0  -0.631  -6.0829   3.0585  -0.7990
 B4P  C5F   C  CH2    0  -0.257  -7.0320   2.0216  -0.8347
 B4P  C4F   C  CH1    0   0.011  -6.6316   0.9805  -1.8659
 B4P  O4F   O  O2     0  -0.503  -5.3052   0.5094  -1.6325
 B4P  C3F   C  CH1    0  -0.138  -7.5244  -0.2495  -1.7886
 B4P  O3F   O  OH1    0  -0.691  -7.5300  -0.8904  -3.0381
 B4P  C2F   C  CH1    0   0.023  -6.7746  -1.0850  -0.7470
 B4P  O2F   O  OH1    0  -0.649  -7.0137  -2.4602  -0.8102
 B4P  C1F   C  CH1    0   0.149  -5.3190  -0.7923  -1.1153
 B4P  N9B   N  NR5    0  -0.562  -4.4055  -0.8808  -0.0098
 B4P  C8B   C  CR15   0   0.090  -4.4092  -0.1203   1.1337
 B4P  N7B   N  N      0  -0.409  -3.4071  -0.3686   1.9163
 B4P  C5B   C  CR56   0  -0.036  -2.6834  -1.3290   1.2596
 B4P  C6B   C  CR6    0   0.486  -1.4470  -1.9370   1.5245
 B4P  N6B   N  NH2    0  -0.789  -0.6998  -1.6122   2.5937
 B4P  N1B   N  N      0  -0.458  -1.0288  -2.8911   0.6844
 B4P  C2B   C  CR16   0  -0.016  -1.7389  -3.1462  -0.4082
 B4P  N3B   N  N      0  -0.355  -2.8610  -2.5742  -0.8128
 B4P  C4B   C  CR56   0   0.452  -3.2917  -1.6700   0.0640
 B4P  H51A  H  HCH2   0   0.253   2.4787   0.7751  -2.4055
 B4P  H52A  H  HCH2   0   0.238   2.8149  -0.2937  -1.0493
 B4P  H4E   H  HCH1   0   0.268   4.1906   2.3564  -1.6523
 B4P  H3E   H  HCH1   0   0.233   4.9247  -0.5655  -2.0544
 B4P  HO3A  H  HOH1   0   0.455   5.6435   0.2698  -3.9673
 B4P  H2E   H  HCH1   0   0.276   7.2149  -0.1096  -1.4496
 B4P  HO2A  H  HOH1   0   0.432   6.9334   2.1245  -2.5388
 B4P  H1E   H  HCH1   0   0.265   6.6031   1.3843   0.7620
 B4P  H8A   H  HCR5   0   0.337   3.7829  -0.7739   1.1515
 B4P  H61A  H  HNH2   0   0.327   7.6329  -5.2692   2.9360
 B4P  H62A  H  HNH2   0   0.394   5.9804  -4.7897   2.8189
 B4P  H2A   H  H      0   0.268  10.0722  -2.0099   1.0671
 B4P  H51B  H  HCH2   0   0.268  -7.1582   1.5650   0.1508
 B4P  H52B  H  HCH2   0   0.248  -8.0121   2.4188  -1.1246
 B4P  H4F   H  HCH1   0   0.256  -6.6615   1.4250  -2.8654
 B4P  H3F   H  HCH1   0   0.294  -8.5414   0.0015  -1.4575
 B4P  HO3B  H  HOH1   0   0.438  -7.7880  -1.8090  -2.8984
 B4P  H2F   H  HCH1   0   0.300  -6.9912  -0.6887   0.2522
 B4P  HO2B  H  HOH1   0   0.443  -7.7997  -2.6612  -0.2928
 B4P  H1F   H  HCH1   0   0.305  -4.9696  -1.5170  -1.8593
 B4P  H8B   H  HCR5   0   0.311  -5.1719   0.6199   1.3277
 B4P  H61B  H  HNH2   0   0.431  -0.8021  -0.6432   2.9154
 B4P  H62B  H  HNH2   0   0.415   0.2721  -1.8660   2.4972
 B4P  H2B   H  HCR6   0   0.175  -1.3409  -3.9223  -1.0550

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
 B4P  PA   O1A   deloc     1.501  0.020  1.501
 B4P  PA   O2A   deloc     1.492  0.020  1.492
 B4P  PA   O3A   single    1.638  0.020  1.638
 B4P  PA   O5E   single    1.656  0.020  1.656
 B4P  O3A  PB    single    1.641  0.020  1.641
 B4P  PB   O1B   deloc     1.495  0.020  1.495
 B4P  PB   O2B   deloc     1.502  0.020  1.502
 B4P  PB   O3B   single    1.628  0.020  1.628
 B4P  O3B  PG    single    1.644  0.020  1.644
 B4P  PG   O1G   deloc     1.495  0.020  1.495
 B4P  PG   O2G   deloc     1.496  0.020  1.496
 B4P  PG   O3G   single    1.650  0.020  1.650
 B4P  O3G  PD    single    1.640  0.020  1.640
 B4P  PD   O1D   deloc     1.499  0.020  1.499
 B4P  PD   O2D   deloc     1.496  0.020  1.496
 B4P  PD   O5F   single    1.650  0.020  1.650
 B4P  O5E  C5E   single    1.407  0.020  1.407
 B4P  C5E  C4E   single    1.512  0.020  1.512
 B4P  C5E  H51A  single    0.970  0.020  1.090
 B4P  C5E  H52A  single    0.970  0.020  1.090
 B4P  C4E  O4E   single    1.427  0.020  1.427
 B4P  C4E  C3E   single    1.528  0.020  1.528
 B4P  C4E  H4E   single    0.970  0.020  1.090
 B4P  O4E  C1E   single    1.391  0.020  1.391
 B4P  C3E  O3E   single    1.401  0.020  1.401
 B4P  C3E  C2E   single    1.532  0.020  1.532
 B4P  C3E  H3E   single    0.970  0.020  1.090
 B4P  O3E  HO3A  single    0.850  0.020  0.980
 B4P  C2E  O2E   single    1.402  0.020  1.402
 B4P  C2E  C1E   single    1.527  0.020  1.527
 B4P  C2E  H2E   single    0.970  0.020  1.090
 B4P  O2E  HO2A  single    0.850  0.020  0.980
 B4P  C1E  N9A   single    1.463  0.020  1.463
 B4P  C1E  H1E   single    0.970  0.020  1.090
 B4P  N9A  C8A   aromatic  1.371  0.020  1.371
 B4P  N9A  C4A   aromatic  1.364  0.020  1.364
 B4P  C8A  N7A   aromatic  1.304  0.020  1.304
 B4P  C8A  H8A   single    0.930  0.020  1.080
 B4P  N7A  C5A   aromatic  1.369  0.020  1.369
 B4P  C5A  C6A   aromatic  1.407  0.020  1.407
 B4P  C5A  C4A   aromatic  1.386  0.020  1.386
 B4P  C6A  N6A   single    1.335  0.020  1.335
 B4P  C6A  N1A   aromatic  1.338  0.020  1.338
 B4P  N6A  H61A  single    0.860  0.020  1.020
 B4P  N6A  H62A  single    0.860  0.020  1.020
 B4P  N1A  C2A   aromatic  1.331  0.020  1.331
 B4P  C2A  N3A   aromatic  1.321  0.020  1.321
 B4P  C2A  H2A   single    0.930  0.020  1.080
 B4P  N3A  C4A   aromatic  1.333  0.020  1.333
 B4P  O5F  C5F   single    1.406  0.020  1.406
 B4P  C5F  C4F   single    1.519  0.020  1.519
 B4P  C5F  H51B  single    0.970  0.020  1.090
 B4P  C5F  H52B  single    0.970  0.020  1.090
 B4P  C4F  O4F   single    1.427  0.020  1.427
 B4P  C4F  C3F   single    1.522  0.020  1.522
 B4P  C4F  H4F   single    0.970  0.020  1.090
 B4P  O4F  C1F   single    1.401  0.020  1.401
 B4P  C3F  O3F   single    1.404  0.020  1.404
 B4P  C3F  C2F   single    1.531  0.020  1.531
 B4P  C3F  H3F   single    0.970  0.020  1.090
 B4P  O3F  HO3B  single    0.850  0.020  0.980
 B4P  C2F  O2F   single    1.397  0.020  1.397
 B4P  C2F  C1F   single    1.530  0.020  1.530
 B4P  C2F  H2F   single    0.970  0.020  1.090
 B4P  O2F  HO2B  single    0.850  0.020  0.980
 B4P  C1F  N9B   single    1.437  0.020  1.437
 B4P  C1F  H1F   single    0.970  0.020  1.090
 B4P  N9B  C8B   aromatic  1.373  0.020  1.373
 B4P  N9B  C4B   aromatic  1.367  0.020  1.367
 B4P  C8B  N7B   aromatic  1.296  0.020  1.296
 B4P  C8B  H8B   single    0.930  0.020  1.080
 B4P  N7B  C5B   aromatic  1.370  0.020  1.370
 B4P  C5B  C6B   aromatic  1.403  0.020  1.403
 B4P  C5B  C4B   aromatic  1.384  0.020  1.384
 B4P  C6B  N6B   single    1.344  0.020  1.344
 B4P  C6B  N1B   aromatic  1.338  0.020  1.338
 B4P  N6B  H61B  single    0.890  0.020  1.040
 B4P  N6B  H62B  single    0.890  0.020  1.040
 B4P  N1B  C2B   aromatic  1.328  0.020  1.328
 B4P  C2B  N3B   aromatic  1.323  0.020  1.323
 B4P  C2B  H2B   single    0.930  0.020  1.080
 B4P  N3B  C4B   aromatic  1.331  0.020  1.331

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
 B4P  O5E   PA   O3A    92.61  3.000
 B4P  O5E   PA   O2A   109.41  3.000
 B4P  O3A   PA   O2A   111.30  3.000
 B4P  O5E   PA   O1A   108.44  3.000
 B4P  O3A   PA   O1A   110.57  3.000
 B4P  O2A   PA   O1A   120.80  3.000
 B4P  PB    O3A  PA    129.59  3.000
 B4P  O3B   PB   O2B   107.84  3.000
 B4P  O3B   PB   O1B   110.70  3.000
 B4P  O2B   PB   O1B   119.78  3.000
 B4P  O3B   PB   O3A   101.48  3.000
 B4P  O2B   PB   O3A   109.92  3.000
 B4P  O1B   PB   O3A   105.58  3.000
 B4P  PG    O3B  PB    125.13  3.000
 B4P  O3G   PG   O2G   108.16  3.000
 B4P  O3G   PG   O1G   109.29  3.000
 B4P  O2G   PG   O1G   121.24  3.000
 B4P  O3G   PG   O3B    95.27  3.000
 B4P  O2G   PG   O3B   109.58  3.000
 B4P  O1G   PG   O3B   110.18  3.000
 B4P  PD    O3G  PG    122.47  3.000
 B4P  O5F   PD   O2D   106.26  3.000
 B4P  O5F   PD   O1D   109.23  3.000
 B4P  O2D   PD   O1D   121.31  3.000
 B4P  O5F   PD   O3G    97.22  3.000
 B4P  O2D   PD   O3G   109.63  3.000
 B4P  O1D   PD   O3G   110.41  3.000
 B4P  C5E   O5E  PA    117.71  3.000
 B4P  H52A  C5E  H51A  106.76  3.000
 B4P  H52A  C5E  C4E   109.17  3.000
 B4P  H51A  C5E  C4E   107.69  3.000
 B4P  H52A  C5E  O5E   112.51  3.000
 B4P  H51A  C5E  O5E   110.20  3.000
 B4P  C4E   C5E  O5E   110.34  3.000
 B4P  H4E   C4E  C3E   109.78  3.000
 B4P  H4E   C4E  O4E   108.48  3.000
 B4P  C3E   C4E  O4E   105.40  3.000
 B4P  H4E   C4E  C5E   109.40  3.000
 B4P  C3E   C4E  C5E   112.58  3.000
 B4P  O4E   C4E  C5E   111.07  3.000
 B4P  C1E   O4E  C4E   111.49  3.000
 B4P  H3E   C3E  C2E   109.01  3.000
 B4P  H3E   C3E  O3E   111.34  3.000
 B4P  C2E   C3E  O3E   113.72  3.000
 B4P  H3E   C3E  C4E   109.82  3.000
 B4P  C2E   C3E  C4E   102.24  3.000
 B4P  O3E   C3E  C4E   110.31  3.000
 B4P  HO3A  O3E  C3E   108.81  3.000
 B4P  H2E   C2E  C1E   112.36  3.000
 B4P  H2E   C2E  O2E   111.67  3.000
 B4P  C1E   C2E  O2E   107.42  3.000
 B4P  H2E   C2E  C3E   112.75  3.000
 B4P  C1E   C2E  C3E   101.01  3.000
 B4P  O2E   C2E  C3E   111.05  3.000
 B4P  HO2A  O2E  C2E   107.71  3.000
 B4P  H1E   C1E  N9A   107.53  3.000
 B4P  H1E   C1E  C2E   111.57  3.000
 B4P  N9A   C1E  C2E   111.63  3.000
 B4P  H1E   C1E  O4E   110.13  3.000
 B4P  N9A   C1E  O4E   109.23  3.000
 B4P  C2E   C1E  O4E   106.75  3.000
 B4P  C4A   N9A  C8A   106.42  3.000
 B4P  C4A   N9A  C1E   125.35  3.000
 B4P  C8A   N9A  C1E   128.00  3.000
 B4P  H8A   C8A  N7A   124.60  3.000
 B4P  H8A   C8A  N9A   122.45  3.000
 B4P  N7A   C8A  N9A   112.93  3.000
 B4P  C5A   N7A  C8A   104.64  3.000
 B4P  C4A   C5A  C6A   116.26  3.000
 B4P  C4A   C5A  N7A   110.74  3.000
 B4P  C6A   C5A  N7A   132.98  3.000
 B4P  N1A   C6A  N6A   119.28  3.000
 B4P  N1A   C6A  C5A   118.03  3.000
 B4P  N6A   C6A  C5A   122.68  3.000
 B4P  H62A  N6A  H61A  118.22  3.000
 B4P  H62A  N6A  C6A   120.95  3.000
 B4P  H61A  N6A  C6A   120.17  3.000
 B4P  C2A   N1A  C6A   119.12  3.000
 B4P  H2A   C2A  N3A   116.15  3.000
 B4P  H2A   C2A  N1A   115.40  3.000
 B4P  N3A   C2A  N1A   128.45  3.000
 B4P  C4A   N3A  C2A   111.73  3.000
 B4P  N3A   C4A  C5A   126.41  3.000
 B4P  N3A   C4A  N9A   128.34  3.000
 B4P  C5A   C4A  N9A   105.24  3.000
 B4P  C5F   O5F  PD    122.14  3.000
 B4P  H52B  C5F  H51B  106.64  3.000
 B4P  H52B  C5F  C4F   107.72  3.000
 B4P  H51B  C5F  C4F   110.86  3.000
 B4P  H52B  C5F  O5F   110.06  3.000
 B4P  H51B  C5F  O5F   111.28  3.000
 B4P  C4F   C5F  O5F   110.16  3.000
 B4P  H4F   C4F  C3F   111.02  3.000
 B4P  H4F   C4F  O4F   108.00  3.000
 B4P  C3F   C4F  O4F   105.67  3.000
 B4P  H4F   C4F  C5F   109.54  3.000
 B4P  C3F   C4F  C5F   111.40  3.000
 B4P  O4F   C4F  C5F   111.12  3.000
 B4P  C1F   O4F  C4F   110.99  3.000
 B4P  H3F   C3F  C2F   111.89  3.000
 B4P  H3F   C3F  O3F   111.64  3.000
 B4P  C2F   C3F  O3F   110.99  3.000
 B4P  H3F   C3F  C4F   111.94  3.000
 B4P  C2F   C3F  C4F   100.85  3.000
 B4P  O3F   C3F  C4F   109.03  3.000
 B4P  HO3B  O3F  C3F   107.87  3.000
 B4P  H2F   C2F  C1F   109.77  3.000
 B4P  H2F   C2F  O2F   111.29  3.000
 B4P  C1F   C2F  O2F   109.89  3.000
 B4P  H2F   C2F  C3F   109.02  3.000
 B4P  C1F   C2F  C3F   101.41  3.000
 B4P  O2F   C2F  C3F   114.99  3.000
 B4P  HO2B  O2F  C2F   108.72  3.000
 B4P  H1F   C1F  N9B   106.20  3.000
 B4P  H1F   C1F  C2F   109.90  3.000
 B4P  N9B   C1F  C2F   114.08  3.000
 B4P  H1F   C1F  O4F   111.15  3.000
 B4P  N9B   C1F  O4F   109.58  3.000
 B4P  C2F   C1F  O4F   106.02  3.000
 B4P  C4B   N9B  C8B   106.08  3.000
 B4P  C4B   N9B  C1F   126.52  3.000
 B4P  C8B   N9B  C1F   127.22  3.000
 B4P  H8B   C8B  N7B   124.67  3.000
 B4P  H8B   C8B  N9B   122.06  3.000
 B4P  N7B   C8B  N9B   113.25  3.000
 B4P  C5B   N7B  C8B   104.68  3.000
 B4P  C4B   C5B  C6B   116.33  3.000
 B4P  C4B   C5B  N7B   110.77  3.000
 B4P  C6B   C5B  N7B   132.74  3.000
 B4P  N1B   C6B  N6B   119.85  3.000
 B4P  N1B   C6B  C5B   117.76  3.000
 B4P  N6B   C6B  C5B   122.37  3.000
 B4P  H62B  N6B  H61B  111.32  3.000
 B4P  H62B  N6B  C6B   113.49  3.000
 B4P  H61B  N6B  C6B   114.96  3.000
 B4P  C2B   N1B  C6B   119.10  3.000
 B4P  H2B   C2B  N3B   115.96  3.000
 B4P  H2B   C2B  N1B   115.56  3.000
 B4P  N3B   C2B  N1B   128.48  3.000
 B4P  C4B   N3B  C2B   111.51  3.000
 B4P  N3B   C4B  C5B   126.45  3.000
 B4P  N3B   C4B  N9B   128.33  3.000
 B4P  C5B   C4B  N9B   105.22  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
 B4P  CONST_01  C5A   N7A  C8A  N9A     0.00   0.0  0
 B4P  CONST_02  N7A   C5A  C4A  N9A     0.00   0.0  0
 B4P  CONST_03  C6A   C5A  C4A  N9A   180.00   0.0  0
 B4P  CONST_04  C2A   N3A  C4A  N9A   180.00   0.0  0
 B4P  CONST_05  C5A   C4A  N9A  C8A     0.00   0.0  0
 B4P  CONST_06  N3A   C4A  N9A  C8A   180.00   0.0  0
 B4P  CONST_07  C6A   C5A  N7A  C8A   180.00   0.0  0
 B4P  CONST_08  C4A   C5A  N7A  C8A     0.00   0.0  0
 B4P  CONST_09  C4A   N9A  C8A  N7A     0.00   0.0  0
 B4P  CONST_10  N1A   C6A  C5A  N7A   180.00   0.0  0
 B4P  CONST_11  N3A   C4A  C5A  N7A   180.00   0.0  0
 B4P  CONST_12  C2A   N1A  C6A  C5A     0.00   0.0  0
 B4P  CONST_13  C2A   N3A  C4A  C5A     0.00   0.0  0
 B4P  CONST_14  N3A   C4A  C5A  C6A     0.00   0.0  0
 B4P  CONST_15  N3A   C2A  N1A  C6A     0.00   0.0  0
 B4P  CONST_16  C4A   C5A  C6A  N1A     0.00   0.0  0
 B4P  CONST_17  C4A   N3A  C2A  N1A     0.00   0.0  0
 B4P  CONST_18  C5B   N7B  C8B  N9B     0.00   0.0  0
 B4P  CONST_19  N7B   C5B  C4B  N9B     0.00   0.0  0
 B4P  CONST_20  C6B   C5B  C4B  N9B   180.00   0.0  0
 B4P  CONST_21  C2B   N3B  C4B  N9B   180.00   0.0  0
 B4P  CONST_22  C5B   C4B  N9B  C8B     0.00   0.0  0
 B4P  CONST_23  N3B   C4B  N9B  C8B   180.00   0.0  0
 B4P  CONST_24  C6B   C5B  N7B  C8B   180.00   0.0  0
 B4P  CONST_25  C4B   C5B  N7B  C8B     0.00   0.0  0
 B4P  CONST_26  C4B   N9B  C8B  N7B     0.00   0.0  0
 B4P  CONST_27  N1B   C6B  C5B  N7B   180.00   0.0  0
 B4P  CONST_28  N3B   C4B  C5B  N7B   180.00   0.0  0
 B4P  CONST_29  C2B   N1B  C6B  C5B     0.00   0.0  0
 B4P  CONST_30  C2B   N3B  C4B  C5B     0.00   0.0  0
 B4P  CONST_31  N3B   C4B  C5B  C6B     0.00   0.0  0
 B4P  CONST_32  N3B   C2B  N1B  C6B     0.00   0.0  0
 B4P  CONST_33  C4B   C5B  C6B  N1B     0.00   0.0  0
 B4P  CONST_34  C4B   N3B  C2B  N1B     0.00   0.0  0
 B4P  CONST_35  N7A   C8A  N9A  C1E   180.00   0.0  0
 B4P  CONST_36  C5A   C4A  N9A  C1E   180.00   0.0  0
 B4P  CONST_37  N3A   C4A  N9A  C1E     0.00   0.0  0
 B4P  CONST_38  N7B   C8B  N9B  C1F   180.00   0.0  0
 B4P  CONST_39  C5B   C4B  N9B  C1F   180.00   0.0  0
 B4P  CONST_40  N3B   C4B  N9B  C1F     0.00   0.0  0
 B4P  CONST_41  N6A   C6A  C5A  N7A     0.00   0.0  0
 B4P  CONST_42  C4A   C5A  C6A  N6A   180.00   0.0  0
 B4P  CONST_43  C2A   N1A  C6A  N6A   180.00   0.0  0
 B4P  CONST_44  N6B   C6B  C5B  N7B     0.00   0.0  0
 B4P  CONST_45  C4B   C5B  C6B  N6B   180.00   0.0  0
 B4P  CONST_46  C2B   N1B  C6B  N6B   180.00   0.0  0
 B4P  CONST_47  H8A   C8A  N9A  C1E     0.00   0.0  0
 B4P  CONST_48  H2A   C2A  N1A  C6A   180.00   0.0  0
 B4P  CONST_49  H8B   C8B  N9B  C1F     0.00   0.0  0
 B4P  CONST_50  H2B   C2B  N1B  C6B   180.00   0.0  0
 B4P  CONST_51  H61A  N6A  C6A  C5A   180.00   0.0  0
 B4P  CONST_52  H62A  N6A  C6A  C5A     0.00   0.0  0
 B4P  Var_01    C4E   C5E  O5E  PA   -130.71  30.0  3
 B4P  Var_02    C4F   C5F  O5F  PD   -136.57  30.0  3
 B4P  Var_03    O1B   PB   O3A  PA    160.42  30.0  3
 B4P  Var_04    O5E   PA   O3A  PB    175.09  30.0  1
 B4P  Var_05    O1G   PG   O3B  PB    -67.95  30.0  3
 B4P  Var_06    O1D   PD   O3G  PG    -84.74  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
 B4P  chir_05  C4E  C5E  O4E  C3E  negativ
 B4P  chir_06  C3E  O3E  C4E  C2E  positiv
 B4P  chir_07  C2E  O2E  C3E  C1E  positiv
 B4P  chir_08  C1E  O4E  N9A  C2E  negativ
 B4P  chir_09  C4F  C5F  O4F  C3F  negativ
 B4P  chir_10  C3F  O3F  C4F  C2F  positiv
 B4P  chir_11  C2F  O2F  C3F  C1F  positiv
 B4P  chir_12  C1F  O4F  N9B  C2F  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
 B4P  plan-1  C6A   0.020
 B4P  plan-1  N6A   0.020
 B4P  plan-1  H61A  0.020
 B4P  plan-1  H62A  0.020
 B4P  plan-2  C1E   0.020
 B4P  plan-2  N9A   0.020
 B4P  plan-2  C8A   0.020
 B4P  plan-2  N7A   0.020
 B4P  plan-2  C5A   0.020
 B4P  plan-2  C6A   0.020
 B4P  plan-2  N6A   0.020
 B4P  plan-2  N1A   0.020
 B4P  plan-2  C2A   0.020
 B4P  plan-2  N3A   0.020
 B4P  plan-2  C4A   0.020
 B4P  plan-2  H8A   0.020
 B4P  plan-2  H2A   0.020
 B4P  plan-3  C1F   0.020
 B4P  plan-3  N9B   0.020
 B4P  plan-3  C8B   0.020
 B4P  plan-3  N7B   0.020
 B4P  plan-3  C5B   0.020
 B4P  plan-3  C6B   0.020
 B4P  plan-3  N6B   0.020
 B4P  plan-3  N1B   0.020
 B4P  plan-3  C2B   0.020
 B4P  plan-3  N3B   0.020
 B4P  plan-3  C4B   0.020
 B4P  plan-3  H8B   0.020
 B4P  plan-3  H2B   0.020
 B4P  plan-4  C6B   0.020
 B4P  plan-4  N6B   0.020
 B4P  plan-4  H61B  0.020
 B4P  plan-4  H62B  0.020

