# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 14 04:41:47 2020
#   Inital geometry file: a 181 line input string
#   Ligand name: bis{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl} dihydrogen diphosphate (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[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
 86S  86S  'bis{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl} dihydrogen diphosphate (non-preferred name)'  ligand  71  47  .  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_86S
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
 86S  PA   P  P      0   1.347    1.5628  -1.8799  -0.6961
 86S  O1A  O  O      0  -0.789    1.4597  -3.0259  -1.6515
 86S  O2A  O  OP    -1  -0.780    2.3905  -2.0047   0.5476
 86S  C6A  C  CR6    0   0.499    8.5971  -0.8449   2.4125
 86S  N1A  N  NR16   0  -0.727    9.4720   0.2371   2.2506
 86S  C2A  C  CR6    0   0.684    9.2170   1.3807   1.5489
 86S  N2A  N  NH2    0  -0.833   10.1732   2.3202   1.5487
 86S  N3A  N  N      0  -0.516    8.0884   1.5961   0.9204
 86S  C4A  C  CR56   0   0.503    7.2144   0.5850   1.0422
 86S  C5A  C  CR56   0  -0.090    7.3694  -0.6034   1.7316
 86S  N7A  N  N      0  -0.450    6.2340  -1.3639   1.6443
 86S  C8A  C  CR15   0   0.052    5.4142  -0.6593   0.9226
 86S  N9A  N  NR5    0  -0.543    5.9642   0.5324   0.5098
 86S  C1D  C  CH1    0   0.173    5.3092   1.6119  -0.2311
 86S  O4D  O  O2     0  -0.488    4.0153   1.2233  -0.5617
 86S  C2D  C  CH1    0  -0.036    6.0200   1.9094  -1.5487
 86S  O2D  O  OH1    0  -0.668    5.6927   3.2233  -1.9104
 86S  C3D  C  CH1    0  -0.048    5.3449   0.8998  -2.4822
 86S  O3D  O  OH1    0  -0.658    5.3368   1.2967  -3.8263
 86S  C4D  C  CH1    0   0.005    3.9176   0.8503  -1.9361
 86S  C5D  C  CH2    0  -0.155    3.2982  -0.5205  -2.0830
 86S  O5D  O  O2     0  -0.617    2.0052  -0.5245  -1.5214
 86S  O3A  O  O2     0  -0.733    0.0739  -1.2933  -0.3371
 86S  PG   P  P      0   1.340   -0.8444  -1.8412   0.9077
 86S  O1G  O  O      0  -0.792   -0.6220  -3.3046   1.1211
 86S  O2G  O  OP    -1  -0.786   -0.7640  -0.8848   2.0565
 86S  O5E  O  O2     0  -0.614   -2.2637  -1.6138   0.0999
 86S  C5E  C  CH2    0  -0.182   -3.4616  -1.7750   0.8267
 86S  C4E  C  CH1    0   0.013   -4.0040  -0.4555   1.3272
 86S  O4E  O  O2     0  -0.496   -4.2770   0.4163   0.2274
 86S  C3E  C  CH1    0  -0.042   -5.3359  -0.5915   2.0584
 86S  O3E  O  OH1    0  -0.656   -5.1190  -0.8827   3.4102
 86S  C2E  C  CH1    0  -0.039   -5.9691   0.7821   1.8126
 86S  O2E  O  OH1    0  -0.665   -5.4038   1.7535   2.6488
 86S  C1E  C  CH1    0   0.172   -5.4985   1.0660   0.3879
 86S  N9B  N  NR5    0  -0.533   -6.4470   0.5535  -0.5977
 86S  C4B  C  CR5    0   0.503   -7.6495   1.1160  -0.8860
 86S  N3B  N  N      0  -0.514   -8.1575   2.2212  -0.3218
 86S  C2B  C  C      0   0.684   -9.3379   2.5402  -0.7914
 86S  N2B  N  NH2    0  -0.832   -9.9917   3.6019  -0.2980
 86S  N1B  N  NH1    0  -0.727   -9.9756   1.8139  -1.7565
 86S  C6B  C  C      0   0.504   -9.4887   0.6575  -2.3804
 86S  O6B  O  O      0  -0.473  -10.1477   0.0895  -3.2347
 86S  C5B  C  CR5    0  -0.086   -8.2040   0.3155  -1.8673
 86S  N7B  N  N      0  -0.444   -7.3589  -0.7149  -2.1834
 86S  C8B  C  CR15   0   0.084   -6.3268  -0.5432  -1.4144
 86S  H3   H  HNH2   0   0.414   11.1103   2.1114   1.8477
 86S  H4   H  HNH2   0   0.412   10.0623   3.1004   0.9240
 86S  H6   H  HCH1   0   0.284    5.2796   2.4901   0.4195
 86S  H7   H  HCH1   0   0.261    7.1033   1.7633  -1.4831
 86S  H8   H  HOH1   0   0.451    5.6617   3.2619  -2.8744
 86S  H9   H  HCH1   0   0.249    5.8276  -0.0780  -2.3597
 86S  H10  H  HOH1   0   0.469    6.1600   1.0143  -4.2375
 86S  H11  H  HCH1   0   0.248    3.2962   1.5919  -2.4518
 86S  H12  H  HCH2   0   0.231    3.2566  -0.7616  -3.1515
 86S  H13  H  HCH2   0   0.207    3.9563  -1.2634  -1.6161
 86S  H15  H  HCH2   0   0.228   -4.1925  -2.2520   0.1655
 86S  H16  H  HCH2   0   0.228   -3.3441  -2.4446   1.6877
 86S  H17  H  HCH1   0   0.250   -3.2640   0.0161   1.9825
 86S  H18  H  HCH1   0   0.242   -5.9518  -1.3624   1.5745
 86S  H19  H  HOH1   0   0.468   -5.9378  -1.2163   3.7911
 86S  H20  H  HCH1   0   0.259   -7.0627   0.7638   1.8903
 86S  H21  H  HOH1   0   0.452   -5.2716   1.3531   3.5171
 86S  H22  H  HCH1   0   0.282   -5.3895   2.1391   0.2069
 86S  H23  H  HNH2   0   0.415  -10.7775   3.9967  -0.7859
 86S  H24  H  HNH2   0   0.412   -9.4787   4.2266   0.3006
 86S  H25  H  HNH1   0   0.425  -10.8944   2.1160  -2.0552
 86S  H26  H  HCR5   0   0.291   -5.4491  -1.1686  -1.4059
 86S  H2   H  HNR6   0   0.424   10.3648   0.1521   2.7198
 86S  O6A  O  O      0  -0.475    8.9293  -1.8177   3.0691
 86S  H5   H  HCR5   0   0.317    4.3999  -0.9465   0.6800

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
 86S  N2A  C2A  single    1.341  0.020  1.341
 86S  C2A  N1A  single    1.366  0.020  1.366
 86S  C2A  N3A  double    1.310  0.020  1.310
 86S  N1A  C6A  single    1.401  0.020  1.401
 86S  N3A  C4A  single    1.342  0.020  1.342
 86S  C6A  O6A  double    1.220  0.020  1.220
 86S  C6A  C5A  single    1.425  0.020  1.425
 86S  C4A  C5A  aromatic  1.383  0.020  1.383
 86S  C4A  N9A  aromatic  1.360  0.020  1.360
 86S  C1D  N9A  single    1.464  0.020  1.464
 86S  C1D  O4D  single    1.391  0.020  1.391
 86S  C1D  C2D  single    1.526  0.020  1.526
 86S  C5A  N7A  aromatic  1.369  0.020  1.369
 86S  N9A  C8A  aromatic  1.376  0.020  1.376
 86S  O4D  C4D  single    1.428  0.020  1.428
 86S  N7A  C8A  aromatic  1.300  0.020  1.300
 86S  O2D  C2D  single    1.402  0.020  1.402
 86S  C2D  C3D  single    1.532  0.020  1.532
 86S  C4D  C3D  single    1.529  0.020  1.529
 86S  C4D  C5D  single    1.511  0.020  1.511
 86S  O5D  C5D  single    1.410  0.020  1.410
 86S  O5D  PA   single    1.647  0.020  1.647
 86S  C3D  O3D  single    1.401  0.020  1.401
 86S  N2B  C2B  single    1.341  0.020  1.341
 86S  C2B  N1B  single    1.366  0.020  1.366
 86S  C2B  N3B  double    1.310  0.020  1.310
 86S  N1B  C6B  single    1.401  0.020  1.401
 86S  N3B  C4B  single    1.341  0.020  1.341
 86S  C6B  O6B  double    1.219  0.020  1.219
 86S  C6B  C5B  single    1.425  0.020  1.425
 86S  C4B  C5B  aromatic  1.382  0.020  1.382
 86S  C4B  N9B  aromatic  1.358  0.020  1.358
 86S  C5B  N7B  aromatic  1.370  0.020  1.370
 86S  O1A  PA   deloc     1.496  0.020  1.496
 86S  C1E  N9B  single    1.461  0.020  1.461
 86S  C1E  O4E  single    1.393  0.020  1.393
 86S  C1E  C2E  single    1.527  0.020  1.527
 86S  N7B  C8B  aromatic  1.298  0.020  1.298
 86S  N9B  C8B  aromatic  1.373  0.020  1.373
 86S  O4E  C4E  single    1.430  0.020  1.430
 86S  PA   O3A  single    1.640  0.020  1.640
 86S  PA   O2A  deloc     1.499  0.020  1.499
 86S  O2E  C2E  single    1.401  0.020  1.401
 86S  O3A  PG   single    1.641  0.020  1.641
 86S  C2E  C3E  single    1.532  0.020  1.532
 86S  C4E  C3E  single    1.526  0.020  1.526
 86S  C4E  C5E  single    1.512  0.020  1.512
 86S  O1G  PG   deloc     1.496  0.020  1.496
 86S  PG   O2G  deloc     1.497  0.020  1.497
 86S  PG   O5E  single    1.649  0.020  1.649
 86S  C3E  O3E  single    1.400  0.020  1.400
 86S  O5E  C5E  single    1.410  0.020  1.410
 86S  N1A  H2   single    0.860  0.020  1.020
 86S  N2A  H3   single    0.890  0.020  1.040
 86S  N2A  H4   single    0.890  0.020  1.040
 86S  C8A  H5   single    0.930  0.020  1.080
 86S  C1D  H6   single    0.970  0.020  1.090
 86S  C2D  H7   single    0.970  0.020  1.090
 86S  O2D  H8   single    0.850  0.020  0.980
 86S  C3D  H9   single    0.970  0.020  1.090
 86S  O3D  H10  single    0.850  0.020  0.980
 86S  C4D  H11  single    0.970  0.020  1.090
 86S  C5D  H12  single    0.970  0.020  1.090
 86S  C5D  H13  single    0.970  0.020  1.090
 86S  C5E  H15  single    0.970  0.020  1.090
 86S  C5E  H16  single    0.970  0.020  1.090
 86S  C4E  H17  single    0.970  0.020  1.090
 86S  C3E  H18  single    0.970  0.020  1.090
 86S  O3E  H19  single    0.850  0.020  0.980
 86S  C2E  H20  single    0.970  0.020  1.090
 86S  O2E  H21  single    0.850  0.020  0.980
 86S  C1E  H22  single    0.970  0.020  1.090
 86S  N2B  H23  single    0.890  0.020  1.040
 86S  N2B  H24  single    0.890  0.020  1.040
 86S  N1B  H25  single    0.860  0.020  1.020
 86S  C8B  H26  single    0.930  0.020  1.080

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
 86S  O3A  PA   O5D   93.39  3.000
 86S  O3A  PA   O2A  110.45  3.000
 86S  O5D  PA   O2A  109.62  3.000
 86S  O2A  PA   O1A  120.29  3.000
 86S  O3A  PA   O1A  110.57  3.000
 86S  O5D  PA   O1A  109.20  3.000
 86S  C5A  C6A  N1A  110.61  3.000
 86S  C5A  C6A  O6A  128.85  3.000
 86S  N1A  C6A  O6A  120.54  3.000
 86S  H2   N1A  C2A  118.24  3.000
 86S  H2   N1A  C6A  115.62  3.000
 86S  C2A  N1A  C6A  126.12  3.000
 86S  N3A  C2A  N2A  119.97  3.000
 86S  N3A  C2A  N1A  123.03  3.000
 86S  N2A  C2A  N1A  116.98  3.000
 86S  H4   N2A  H3   116.65  3.000
 86S  H4   N2A  C2A  117.72  3.000
 86S  H3   N2A  C2A  121.28  3.000
 86S  C4A  N3A  C2A  113.19  3.000
 86S  N9A  C4A  C5A  105.37  3.000
 86S  N9A  C4A  N3A  126.33  3.000
 86S  C5A  C4A  N3A  128.30  3.000
 86S  N7A  C5A  C4A  110.65  3.000
 86S  N7A  C5A  C6A  130.61  3.000
 86S  C4A  C5A  C6A  118.74  3.000
 86S  C8A  N7A  C5A  104.91  3.000
 86S  H5   C8A  N9A  122.51  3.000
 86S  H5   C8A  N7A  124.90  3.000
 86S  N9A  C8A  N7A  112.58  3.000
 86S  C1D  N9A  C8A  127.71  3.000
 86S  C8A  N9A  C4A  106.47  3.000
 86S  C1D  N9A  C4A  125.52  3.000
 86S  H6   C1D  C2D  111.70  3.000
 86S  H6   C1D  O4D  109.92  3.000
 86S  C2D  C1D  O4D  106.41  3.000
 86S  H6   C1D  N9A  107.65  3.000
 86S  C2D  C1D  N9A  111.85  3.000
 86S  O4D  C1D  N9A  109.30  3.000
 86S  C4D  O4D  C1D  111.44  3.000
 86S  H7   C2D  C3D  112.62  3.000
 86S  H7   C2D  O2D  111.81  3.000
 86S  C3D  C2D  O2D  110.96  3.000
 86S  H7   C2D  C1D  112.52  3.000
 86S  C3D  C2D  C1D  101.09  3.000
 86S  O2D  C2D  C1D  107.26  3.000
 86S  H8   O2D  C2D  107.62  3.000
 86S  H9   C3D  C4D  109.99  3.000
 86S  H9   C3D  O3D  111.23  3.000
 86S  C4D  C3D  O3D  110.26  3.000
 86S  H9   C3D  C2D  108.98  3.000
 86S  O3D  C3D  C2D  113.60  3.000
 86S  C4D  C3D  C2D  102.42  3.000
 86S  H10  O3D  C3D  108.76  3.000
 86S  H11  C4D  C5D  109.60  3.000
 86S  H11  C4D  C3D  109.83  3.000
 86S  C5D  C4D  C3D  112.16  3.000
 86S  H11  C4D  O4D  108.35  3.000
 86S  C5D  C4D  O4D  111.01  3.000
 86S  C3D  C4D  O4D  105.76  3.000
 86S  H13  C5D  H12  106.78  3.000
 86S  H13  C5D  O5D  112.26  3.000
 86S  H12  C5D  O5D  110.67  3.000
 86S  H13  C5D  C4D  109.09  3.000
 86S  H12  C5D  C4D  108.04  3.000
 86S  O5D  C5D  C4D  109.87  3.000
 86S  C5D  O5D  PA   116.63  3.000
 86S  PG   O3A  PA   123.68  3.000
 86S  O5E  PG   O2G  109.52  3.000
 86S  O5E  PG   O1G  109.44  3.000
 86S  O2G  PG   O1G  120.51  3.000
 86S  O5E  PG   O3A   93.67  3.000
 86S  O2G  PG   O3A  109.80  3.000
 86S  O1G  PG   O3A  110.59  3.000
 86S  C5E  O5E  PG   117.57  3.000
 86S  H16  C5E  H15  106.23  3.000
 86S  H16  C5E  C4E  108.14  3.000
 86S  H15  C5E  C4E  109.92  3.000
 86S  H16  C5E  O5E  112.53  3.000
 86S  H15  C5E  O5E  107.79  3.000
 86S  C4E  C5E  O5E  112.06  3.000
 86S  H17  C4E  C3E  109.98  3.000
 86S  H17  C4E  O4E  109.07  3.000
 86S  C3E  C4E  O4E  104.85  3.000
 86S  H17  C4E  C5E  109.36  3.000
 86S  C3E  C4E  C5E  113.21  3.000
 86S  O4E  C4E  C5E  110.24  3.000
 86S  C1E  O4E  C4E  111.30  3.000
 86S  H18  C3E  C2E  109.06  3.000
 86S  H18  C3E  O3E  111.48  3.000
 86S  C2E  C3E  O3E  113.92  3.000
 86S  H18  C3E  C4E  109.93  3.000
 86S  O3E  C3E  C4E  110.25  3.000
 86S  C2E  C3E  C4E  101.77  3.000
 86S  H19  O3E  C3E  108.81  3.000
 86S  H20  C2E  C1E  112.12  3.000
 86S  H20  C2E  O2E  111.82  3.000
 86S  C1E  C2E  O2E  107.68  3.000
 86S  H20  C2E  C3E  112.69  3.000
 86S  O2E  C2E  C3E  111.04  3.000
 86S  C1E  C2E  C3E  100.89  3.000
 86S  H21  O2E  C2E  107.74  3.000
 86S  H22  C1E  N9B  107.29  3.000
 86S  H22  C1E  C2E  111.57  3.000
 86S  N9B  C1E  C2E  111.36  3.000
 86S  H22  C1E  O4E  110.55  3.000
 86S  C2E  C1E  O4E  106.93  3.000
 86S  N9B  C1E  O4E  109.15  3.000
 86S  C8B  N9B  C4B  106.39  3.000
 86S  C8B  N9B  C1E  128.67  3.000
 86S  C4B  N9B  C1E  124.94  3.000
 86S  C5B  C4B  N3B  128.61  3.000
 86S  C5B  C4B  N9B  105.42  3.000
 86S  N3B  C4B  N9B  125.97  3.000
 86S  C2B  N3B  C4B  113.04  3.000
 86S  N1B  C2B  N2B  116.96  3.000
 86S  N1B  C2B  N3B  123.00  3.000
 86S  N2B  C2B  N3B  120.02  3.000
 86S  H24  N2B  H23  116.32  3.000
 86S  H24  N2B  C2B  117.52  3.000
 86S  H23  N2B  C2B  120.88  3.000
 86S  H25  N1B  C6B  115.49  3.000
 86S  H25  N1B  C2B  118.27  3.000
 86S  C6B  N1B  C2B  126.24  3.000
 86S  C5B  C6B  O6B  128.88  3.000
 86S  C5B  C6B  N1B  110.55  3.000
 86S  O6B  C6B  N1B  120.57  3.000
 86S  N7B  C5B  C6B  130.82  3.000
 86S  N7B  C5B  C4B  110.61  3.000
 86S  C6B  C5B  C4B  118.57  3.000
 86S  C8B  N7B  C5B  104.73  3.000
 86S  H26  C8B  N7B  125.12  3.000
 86S  H26  C8B  N9B  122.02  3.000
 86S  N7B  C8B  N9B  112.85  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
 86S  CONST_01  C8A  N7A  C5A  C4A     0.00   0.0  0
 86S  CONST_02  N7A  C8A  N9A  C4A     0.00   0.0  0
 86S  CONST_03  C8A  N9A  C4A  C5A     0.00   0.0  0
 86S  CONST_04  N9A  C8A  N7A  C5A     0.00   0.0  0
 86S  CONST_05  N9A  C4A  C5A  N7A     0.00   0.0  0
 86S  CONST_06  N7B  C5B  C4B  N9B     0.00   0.0  0
 86S  CONST_07  C5B  N7B  C8B  N9B     0.00   0.0  0
 86S  CONST_08  C8B  N7B  C5B  C4B     0.00   0.0  0
 86S  CONST_09  N7B  C8B  N9B  C4B     0.00   0.0  0
 86S  CONST_10  C8B  N9B  C4B  C5B     0.00   0.0  0
 86S  CONST_11  C1D  N9A  C4A  N3A     0.00   0.0  0
 86S  CONST_12  C1D  N9A  C4A  C5A   180.00   0.0  0
 86S  CONST_13  C1D  N9A  C8A  N7A   180.00   0.0  0
 86S  CONST_14  N3B  C4B  N9B  C1E     0.00   0.0  0
 86S  CONST_15  C5B  C4B  N9B  C1E   180.00   0.0  0
 86S  CONST_16  N7B  C8B  N9B  C1E   180.00   0.0  0
 86S  CONST_17  N3A  C2A  N1A  C6A     0.00   0.0  0
 86S  CONST_18  C4A  N3A  C2A  N1A     0.00   0.0  0
 86S  CONST_19  C5A  C6A  N1A  C2A     0.00   0.0  0
 86S  CONST_20  N1B  C2B  N3B  C4B     0.00   0.0  0
 86S  CONST_21  C6B  N1B  C2B  N3B     0.00   0.0  0
 86S  CONST_22  C5B  C6B  N1B  C2B     0.00   0.0  0
 86S  CONST_23  C2A  N1A  C6A  O6A   180.00   0.0  0
 86S  CONST_24  N2A  C2A  N1A  C6A   180.00   0.0  0
 86S  CONST_25  C4A  N3A  C2A  N2A   180.00   0.0  0
 86S  CONST_26  N2B  C2B  N3B  C4B   180.00   0.0  0
 86S  CONST_27  O6B  C6B  N1B  C2B   180.00   0.0  0
 86S  CONST_28  C6B  N1B  C2B  N2B   180.00   0.0  0
 86S  CONST_29  H5   C8A  N9A  C4A   180.00   0.0  0
 86S  CONST_30  H26  C8B  N9B  C1E     0.00   0.0  0
 86S  CONST_31  H2   N1A  C2A  N3A   180.00   0.0  0
 86S  CONST_32  H25  N1B  C2B  N3B   180.00   0.0  0
 86S  CONST_33  H3   N2A  C2A  N1A     0.00   0.0  0
 86S  CONST_34  H4   N2A  C2A  N1A   180.00   0.0  0
 86S  CONST_36  H24  N2B  C2B  N3B     0.00   0.0  0
 86S  Var_01    C4D  C5D  O5D  PA   -141.21  30.0  3
 86S  Var_02    C4E  C5E  O5E  PG     96.51  30.0  3
 86S  Var_03    O1G  PG   O3A  PA    -33.59  30.0  3
 86S  Var_04    O3A  PA   O5D  C5D  -179.67  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
 86S  chir_02  C1D  N9A  O4D  C2D  positiv
 86S  chir_03  C2D  O2D  C1D  C3D  negativ
 86S  chir_04  C3D  O3D  C4D  C2D  positiv
 86S  chir_05  C4D  O4D  C3D  C5D  negativ
 86S  chir_07  C4E  O4E  C3E  C5E  negativ
 86S  chir_08  C3E  O3E  C4E  C2E  positiv
 86S  chir_09  C2E  O2E  C3E  C1E  positiv
 86S  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
 86S  plan-1  C6A  0.020
 86S  plan-1  N1A  0.020
 86S  plan-1  C2A  0.020
 86S  plan-1  N2A  0.020
 86S  plan-1  N3A  0.020
 86S  plan-1  C4A  0.020
 86S  plan-1  C5A  0.020
 86S  plan-1  N7A  0.020
 86S  plan-1  C8A  0.020
 86S  plan-1  N9A  0.020
 86S  plan-1  C1D  0.020
 86S  plan-1  H3   0.020
 86S  plan-1  H4   0.020
 86S  plan-1  H2   0.020
 86S  plan-1  O6A  0.020
 86S  plan-1  H5   0.020
 86S  plan-2  C1E  0.020
 86S  plan-2  N9B  0.020
 86S  plan-2  C4B  0.020
 86S  plan-2  N3B  0.020
 86S  plan-2  C2B  0.020
 86S  plan-2  N2B  0.020
 86S  plan-2  N1B  0.020
 86S  plan-2  C6B  0.020
 86S  plan-2  O6B  0.020
 86S  plan-2  C5B  0.020
 86S  plan-2  N7B  0.020
 86S  plan-2  C8B  0.020
 86S  plan-2  H23  0.020
 86S  plan-2  H24  0.020
 86S  plan-2  H25  0.020
 86S  plan-2  H26  0.020

