# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 15 09:11:47 2020
#   Inital geometry file: a 207 line input string
#   Ligand name: [[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl] hydrogen phosphate
#   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)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
 86P  86P  '[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl] hydrogen phosphate'  ligand  79  55  .  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_86P
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
 86P  C2A  C  CR6    0   0.688  -10.6847   0.5238  -0.6356
 86P  C4A  C  CR6    0   0.505   -8.5555   0.4585  -0.0408
 86P  C5A  C  CR6    0  -0.098   -8.4011  -0.8981  -0.2598
 86P  C6A  C  CR6    0   0.500   -9.5208  -1.6491  -0.7179
 86P  N2A  N  NH2    0  -0.833  -11.8439   1.1477  -0.8908
 86P  O3A  O  O2     0  -0.737   -1.6417   0.5711  -0.6669
 86P  O6A  O  O      0  -0.476   -9.5943  -2.8416  -0.9655
 86P  O1A  O  OP    -1  -0.793   -1.2184   0.6726   1.8771
 86P  PA   P  P      0   1.354   -2.2821   0.5192   0.8362
 86P  PB   P  P      0   1.350   -1.0668  -0.7589  -1.4584
 86P  PC   P  P      0   1.352    0.9544  -0.4730  -3.5112
 86P  PG   P  P      0   1.352    3.8480  -0.5279  -3.5275
 86P  C1D  C  CH1    0   0.225   -7.0106   2.2434   0.7722
 86P  C1E  C  CH1    0   0.223    7.3073   1.4880  -0.4639
 86P  N1A  N  NR16   0  -0.727  -10.6393  -0.8201  -0.8749
 86P  N1B  N  NR16   0  -0.726    7.4117  -0.1178   4.3016
 86P  O1B  O  OP    -1  -0.796   -0.5595  -1.7461  -0.4586
 86P  O1C  O  O      0  -0.801    1.0195  -1.9653  -3.5380
 86P  O1G  O  OP    -1  -0.779    4.3201  -1.5001  -2.4869
 86P  C2B  C  CR6    0   0.687    8.0118   0.9758   3.7456
 86P  C2D  C  CH1    0  -0.051   -6.9236   2.4460   2.2851
 86P  C2E  C  CH1    0  -0.052    8.4130   0.9642  -1.3822
 86P  N2B  N  NH2    0  -0.833    8.7817   1.7224   4.5516
 86P  O2A  O  O      0  -0.784   -3.2917  -0.5843   0.9529
 86P  O2B  O  O      0  -0.793   -2.0483  -1.1516  -2.5142
 86P  O2C  O  OP    -1  -0.788    0.4354   0.3090  -4.6737
 86P  O2D  O  OH1    0  -0.653   -8.1933   2.6967   2.8089
 86P  O2E  O  OH1    0  -0.653    9.6550   1.0947  -0.7577
 86P  O2G  O  O      0  -0.797    3.8264  -0.9304  -4.9682
 86P  C3D  C  CH1    0  -0.031   -5.9446   3.6203   2.3689
 86P  C3E  C  CH1    0  -0.030    8.2166   1.8448  -2.6197
 86P  N3A  N  N      0  -0.511   -9.6540   1.2080  -0.2070
 86P  N3B  N  N      0  -0.511    7.8925   1.2897   2.4801
 86P  O3B  O  O2     0  -0.740    0.1959   0.0404  -2.1451
 86P  O3C  O  O2     0  -0.738    2.4258   0.1429  -3.0820
 86P  O3D  O  OH1    0  -0.669   -6.5845   4.8297   2.0531
 86P  O3E  O  OH1    0  -0.669    8.7528   3.1261  -2.4152
 86P  C4B  C  CR56   0   0.505    7.1240   0.4326   1.7939
 86P  C4D  C  CH1    0  -0.045   -4.9736   3.2645   1.2525
 86P  C4E  C  CH1    0  -0.046    6.6994   1.9455  -2.6656
 86P  O4D  O  O2     0  -0.491   -5.7511   2.5757   0.2674
 86P  O4E  O  O2     0  -0.490    6.2643   1.8860  -1.3034
 86P  C5B  C  CR56   0  -0.098    6.4674  -0.6919   2.2591
 86P  C5D  C  CH2    0  -0.147   -3.8379   2.3918   1.7536
 86P  C5E  C  CH2    0  -0.148    6.0838   0.8236  -3.4803
 86P  O5D  O  O2     0  -0.618   -3.0723   1.9571   0.6561
 86P  O5E  O  O2     0  -0.617    4.6833   0.8843  -3.3600
 86P  C6B  C  CR6    0   0.500    6.5944  -1.0392   3.6341
 86P  O6B  O  O      0  -0.476    6.1031  -1.9810   4.2345
 86P  N7A  N  N      0  -0.451   -7.1161  -1.2891   0.0153
 86P  N7B  N  N      0  -0.451    5.7660  -1.2959   1.2475
 86P  C8A  C  C1     0   0.054   -6.5095  -0.2054   0.3952
 86P  C8B  C  CR15   0   0.055    5.9943  -0.5650   0.1988
 86P  N9A  N  N      0  -0.540   -7.3381   0.8930   0.3816
 86P  N9B  N  NR5    0  -0.539    6.8168   0.5038   0.4711
 86P  H1   H  HNH2   0   0.414  -12.6945   0.6284  -1.0234
 86P  H2   H  HNH2   0   0.412  -11.9424   2.0989  -0.5796
 86P  H4   H  HCH1   0   0.257   -7.7969   2.8822   0.3544
 86P  H6   H  HNR6   0   0.424  -11.4806  -1.2779  -1.2024
 86P  H10  H  HCH1   0   0.249   -6.4660   1.5617   2.7460
 86P  H11  H  HCH1   0   0.250    8.2029  -0.0806  -1.6445
 86P  H12  H  HNH2   0   0.413    8.7185   1.6362   5.5515
 86P  H13  H  HNH2   0   0.411    9.0998   2.6089   4.1987
 86P  H15  H  HOH1   0   0.469   -8.1754   2.5293   3.7565
 86P  H16  H  HOH1   0   0.469   10.2829   0.5097  -1.1932
 86P  H17  H  HCH1   0   0.251   -5.4442   3.6681   3.3455
 86P  H18  H  HCH1   0   0.250    8.6230   1.3741  -3.5249
 86P  H19  H  HOH1   0   0.449   -7.4106   4.8637   2.5496
 86P  H20  H  HOH1   0   0.449    9.6380   3.0221  -2.0469
 86P  H21  H  HCH1   0   0.262   -4.5610   4.1651   0.7884
 86P  H22  H  HCH1   0   0.261    6.3821   2.9072  -3.0791
 86P  H23  H  HCH2   0   0.227   -3.2309   2.9831   2.4490
 86P  H24  H  HCH2   0   0.203   -4.2397   1.5446   2.3245
 86P  H25  H  HCH2   0   0.228    6.3954   0.9492  -4.5238
 86P  H26  H  HCH2   0   0.205    6.4735  -0.1450  -3.1436
 86P  H27  H  H      0   0.322   -5.4620  -0.1429   0.6654
 86P  H28  H  HCR5   0   0.320    5.5718  -0.7392  -0.7838
 86P  H5   H  HCH1   0   0.258    7.6846   2.3233   0.1361
 86P  H7   H  HNR6   0   0.424    7.5632  -0.2994   5.2859

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
 86P  O2G  PG   deloc     1.496  0.020  1.496
 86P  O3C  PG   single    1.634  0.020  1.634
 86P  O3C  PC   single    1.652  0.020  1.652
 86P  PG   O1G  deloc     1.500  0.020  1.500
 86P  PG   O5E  single    1.649  0.020  1.649
 86P  O1C  PC   deloc     1.494  0.020  1.494
 86P  O2B  PB   deloc     1.494  0.020  1.494
 86P  O3B  PC   single    1.645  0.020  1.645
 86P  O3B  PB   single    1.645  0.020  1.645
 86P  PC   O2C  deloc     1.494  0.020  1.494
 86P  O3E  C3E  single    1.404  0.020  1.404
 86P  PB   O1B  deloc     1.494  0.020  1.494
 86P  PB   O3A  single    1.651  0.020  1.651
 86P  O5E  C5E  single    1.407  0.020  1.407
 86P  C3E  C4E  single    1.521  0.020  1.521
 86P  C3E  C2E  single    1.531  0.020  1.531
 86P  C5E  C4E  single    1.517  0.020  1.517
 86P  O2A  PA   deloc     1.500  0.020  1.500
 86P  C4E  O4E  single    1.431  0.020  1.431
 86P  C2E  O2E  single    1.396  0.020  1.396
 86P  C2E  C1E  single    1.530  0.020  1.530
 86P  O3A  PA   single    1.635  0.020  1.635
 86P  PA   O5D  single    1.651  0.020  1.651
 86P  PA   O1A  deloc     1.496  0.020  1.496
 86P  C8B  N7B  aromatic  1.298  0.020  1.298
 86P  C8B  N9B  aromatic  1.376  0.020  1.376
 86P  C5D  O5D  single    1.407  0.020  1.407
 86P  C5D  C4D  single    1.517  0.020  1.517
 86P  O4E  C1E  single    1.397  0.020  1.397
 86P  N7B  C5B  aromatic  1.371  0.020  1.371
 86P  C1E  N9B  single    1.443  0.020  1.443
 86P  N9B  C4B  aromatic  1.360  0.020  1.360
 86P  O3D  C3D  single    1.404  0.020  1.404
 86P  C5B  C4B  aromatic  1.383  0.020  1.383
 86P  C5B  C6B  single    1.424  0.020  1.424
 86P  C4B  N3B  single    1.340  0.020  1.340
 86P  C3D  C4D  single    1.522  0.020  1.522
 86P  C3D  C2D  single    1.531  0.020  1.531
 86P  O6B  C6B  double    1.220  0.020  1.220
 86P  C6B  N1B  single    1.401  0.020  1.401
 86P  N3B  C2B  double    1.309  0.020  1.309
 86P  C4D  O4D  single    1.432  0.020  1.432
 86P  N1B  C2B  single    1.366  0.020  1.366
 86P  C2B  N2B  single    1.342  0.020  1.342
 86P  C2D  O2D  single    1.396  0.020  1.396
 86P  C2D  C1D  single    1.529  0.020  1.529
 86P  O4D  C1D  single    1.397  0.020  1.397
 86P  C8A  N9A  aromatic  1.376  0.020  1.376
 86P  C8A  N7A  aromatic  1.299  0.020  1.299
 86P  C1D  N9A  single    1.443  0.020  1.443
 86P  N9A  C4A  aromatic  1.360  0.020  1.360
 86P  N7A  C5A  aromatic  1.371  0.020  1.371
 86P  C4A  C5A  aromatic  1.383  0.020  1.383
 86P  C4A  N3A  single    1.340  0.020  1.340
 86P  C5A  C6A  single    1.424  0.020  1.424
 86P  N3A  C2A  double    1.309  0.020  1.309
 86P  C6A  O6A  double    1.220  0.020  1.220
 86P  C6A  N1A  single    1.401  0.020  1.401
 86P  C2A  N1A  single    1.366  0.020  1.366
 86P  C2A  N2A  single    1.341  0.020  1.341
 86P  N2A  H1   single    0.890  0.020  1.040
 86P  N2A  H2   single    0.890  0.020  1.040
 86P  C1D  H4   single    0.970  0.020  1.090
 86P  C1E  H5   single    0.970  0.020  1.090
 86P  N1A  H6   single    0.860  0.020  1.020
 86P  N1B  H7   single    0.860  0.020  1.020
 86P  C2D  H10  single    0.970  0.020  1.090
 86P  C2E  H11  single    0.970  0.020  1.090
 86P  N2B  H12  single    0.890  0.020  1.040
 86P  N2B  H13  single    0.890  0.020  1.040
 86P  O2D  H15  single    0.850  0.020  0.980
 86P  O2E  H16  single    0.850  0.020  0.980
 86P  C3D  H17  single    0.970  0.020  1.090
 86P  C3E  H18  single    0.970  0.020  1.090
 86P  O3D  H19  single    0.850  0.020  0.980
 86P  O3E  H20  single    0.850  0.020  0.980
 86P  C4D  H21  single    0.970  0.020  1.090
 86P  C4E  H22  single    0.970  0.020  1.090
 86P  C5D  H23  single    0.970  0.020  1.090
 86P  C5D  H24  single    0.970  0.020  1.090
 86P  C5E  H25  single    0.970  0.020  1.090
 86P  C5E  H26  single    0.970  0.020  1.090
 86P  C8A  H27  single    0.930  0.020  1.080
 86P  C8B  H28  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
 86P  N3A  C2A  N1A  123.05  3.000
 86P  N1A  C2A  N2A  116.95  3.000
 86P  N3A  C2A  N2A  119.98  3.000
 86P  N9A  C4A  N3A  126.41  3.000
 86P  N3A  C4A  C5A  128.36  3.000
 86P  N9A  C4A  C5A  105.23  3.000
 86P  N7A  C5A  C6A  130.63  3.000
 86P  C6A  C5A  C4A  118.72  3.000
 86P  N7A  C5A  C4A  110.65  3.000
 86P  N1A  C6A  O6A  120.50  3.000
 86P  N1A  C6A  C5A  110.59  3.000
 86P  O6A  C6A  C5A  128.91  3.000
 86P  H2   N2A  H1   116.52  3.000
 86P  H2   N2A  C2A  117.77  3.000
 86P  H1   N2A  C2A  121.07  3.000
 86P  PB   O3A  PA   123.48  3.000
 86P  O5D  PA   O2A  109.10  3.000
 86P  O5D  PA   O1A  109.08  3.000
 86P  O2A  PA   O1A  119.98  3.000
 86P  O1A  PA   O3A  110.97  3.000
 86P  O5D  PA   O3A   93.41  3.000
 86P  O2A  PA   O3A  111.01  3.000
 86P  O3B  PB   O2B  109.70  3.000
 86P  O3B  PB   O1B  109.87  3.000
 86P  O2B  PB   O1B  121.49  3.000
 86P  O1B  PB   O3A  109.25  3.000
 86P  O3B  PB   O3A   94.36  3.000
 86P  O2B  PB   O3A  108.77  3.000
 86P  O3C  PC   O3B   94.51  3.000
 86P  O3B  PC   O2C  108.82  3.000
 86P  O3C  PC   O2C  108.45  3.000
 86P  O2C  PC   O1C  121.60  3.000
 86P  O3B  PC   O1C  110.29  3.000
 86P  O3C  PC   O1C  109.77  3.000
 86P  O5E  PG   O3C   93.53  3.000
 86P  O5E  PG   O2G  109.60  3.000
 86P  O3C  PG   O2G  111.12  3.000
 86P  O5E  PG   O1G  108.97  3.000
 86P  O3C  PG   O1G  110.53  3.000
 86P  O2G  PG   O1G  119.88  3.000
 86P  H4   C1D  N9A  106.23  3.000
 86P  H4   C1D  O4D  111.74  3.000
 86P  N9A  C1D  O4D  109.23  3.000
 86P  H4   C1D  C2D  109.93  3.000
 86P  N9A  C1D  C2D  113.87  3.000
 86P  O4D  C1D  C2D  105.95  3.000
 86P  H5   C1E  N9B  106.39  3.000
 86P  H5   C1E  O4E  111.66  3.000
 86P  N9B  C1E  O4E  109.26  3.000
 86P  H5   C1E  C2E  109.93  3.000
 86P  N9B  C1E  C2E  113.64  3.000
 86P  O4E  C1E  C2E  106.05  3.000
 86P  H6   N1A  C6A  115.60  3.000
 86P  H6   N1A  C2A  118.30  3.000
 86P  C6A  N1A  C2A  126.10  3.000
 86P  H7   N1B  C6B  115.63  3.000
 86P  H7   N1B  C2B  118.28  3.000
 86P  C6B  N1B  C2B  126.09  3.000
 86P  N3B  C2B  N2B  119.97  3.000
 86P  N2B  C2B  N1B  116.95  3.000
 86P  N3B  C2B  N1B  123.06  3.000
 86P  H10  C2D  C3D  109.17  3.000
 86P  H10  C2D  O2D  111.50  3.000
 86P  C3D  C2D  O2D  115.03  3.000
 86P  H10  C2D  C1D  109.43  3.000
 86P  O2D  C2D  C1D  110.08  3.000
 86P  C3D  C2D  C1D  101.08  3.000
 86P  H11  C2E  C3E  109.25  3.000
 86P  H11  C2E  O2E  111.48  3.000
 86P  C3E  C2E  O2E  114.94  3.000
 86P  H11  C2E  C1E  109.33  3.000
 86P  O2E  C2E  C1E  110.02  3.000
 86P  C3E  C2E  C1E  101.27  3.000
 86P  H13  N2B  H12  116.38  3.000
 86P  H13  N2B  C2B  117.47  3.000
 86P  H12  N2B  C2B  120.91  3.000
 86P  H15  O2D  C2D  108.74  3.000
 86P  H16  O2E  C2E  108.73  3.000
 86P  H17  C3D  C4D  111.83  3.000
 86P  H17  C3D  O3D  111.72  3.000
 86P  C4D  C3D  O3D  109.10  3.000
 86P  H17  C3D  C2D  111.92  3.000
 86P  C4D  C3D  C2D  100.86  3.000
 86P  O3D  C3D  C2D  110.91  3.000
 86P  H18  C3E  C4E  111.87  3.000
 86P  H18  C3E  O3E  111.71  3.000
 86P  C4E  C3E  O3E  108.96  3.000
 86P  H18  C3E  C2E  111.84  3.000
 86P  C4E  C3E  C2E  100.97  3.000
 86P  O3E  C3E  C2E  110.98  3.000
 86P  C4A  N3A  C2A  113.18  3.000
 86P  C4B  N3B  C2B  113.19  3.000
 86P  PC   O3B  PB   123.31  3.000
 86P  PG   O3C  PC   123.45  3.000
 86P  H19  O3D  C3D  107.76  3.000
 86P  H20  O3E  C3E  107.93  3.000
 86P  N9B  C4B  C5B  105.22  3.000
 86P  C5B  C4B  N3B  128.33  3.000
 86P  N9B  C4B  N3B  126.45  3.000
 86P  H21  C4D  C5D  109.35  3.000
 86P  H21  C4D  O4D  108.00  3.000
 86P  C5D  C4D  O4D  110.92  3.000
 86P  H21  C4D  C3D  111.06  3.000
 86P  O4D  C4D  C3D  105.71  3.000
 86P  C5D  C4D  C3D  111.70  3.000
 86P  H22  C4E  C5E  109.24  3.000
 86P  H22  C4E  O4E  107.95  3.000
 86P  C5E  C4E  O4E  110.92  3.000
 86P  H22  C4E  C3E  111.03  3.000
 86P  O4E  C4E  C3E  105.77  3.000
 86P  C5E  C4E  C3E  111.84  3.000
 86P  C4D  O4D  C1D  110.82  3.000
 86P  C4E  O4E  C1E  110.91  3.000
 86P  N7B  C5B  C6B  130.59  3.000
 86P  C6B  C5B  C4B  118.74  3.000
 86P  N7B  C5B  C4B  110.67  3.000
 86P  H24  C5D  H23  106.80  3.000
 86P  H24  C5D  O5D  111.49  3.000
 86P  H23  C5D  O5D  111.11  3.000
 86P  H24  C5D  C4D  109.98  3.000
 86P  H23  C5D  C4D  108.28  3.000
 86P  O5D  C5D  C4D  109.11  3.000
 86P  H26  C5E  H25  107.00  3.000
 86P  H26  C5E  O5E  111.44  3.000
 86P  H25  C5E  O5E  111.06  3.000
 86P  H26  C5E  C4E  110.12  3.000
 86P  H25  C5E  C4E  108.13  3.000
 86P  O5E  C5E  C4E  109.03  3.000
 86P  C5D  O5D  PA   116.39  3.000
 86P  C5E  O5E  PG   117.29  3.000
 86P  O6B  C6B  C5B  128.86  3.000
 86P  O6B  C6B  N1B  120.54  3.000
 86P  C5B  C6B  N1B  110.59  3.000
 86P  C8A  N7A  C5A  104.98  3.000
 86P  C8B  N7B  C5B  104.95  3.000
 86P  H27  C8A  N9A  122.58  3.000
 86P  H27  C8A  N7A  124.93  3.000
 86P  N9A  C8A  N7A  112.46  3.000
 86P  H28  C8B  N9B  122.51  3.000
 86P  H28  C8B  N7B  124.98  3.000
 86P  N9B  C8B  N7B  112.49  3.000
 86P  C8A  N9A  C1D  127.42  3.000
 86P  C1D  N9A  C4A  125.88  3.000
 86P  C8A  N9A  C4A  106.68  3.000
 86P  C8B  N9B  C4B  106.67  3.000
 86P  C4B  N9B  C1E  126.09  3.000
 86P  C8B  N9B  C1E  127.20  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
 86P  CONST_01  N7A  C8A  N9A  C4A     0.00   0.0  0
 86P  CONST_02  C8A  N7A  C5A  C4A     0.00   0.0  0
 86P  CONST_03  N9A  C8A  N7A  C5A     0.00   0.0  0
 86P  CONST_04  C8A  N9A  C4A  C5A     0.00   0.0  0
 86P  CONST_05  N7B  C8B  N9B  C4B     0.00   0.0  0
 86P  CONST_06  C8B  N7B  C5B  C4B     0.00   0.0  0
 86P  CONST_07  N9B  C8B  N7B  C5B     0.00   0.0  0
 86P  CONST_08  C8B  N9B  C4B  C5B     0.00   0.0  0
 86P  CONST_09  N9A  C4A  C5A  N7A     0.00   0.0  0
 86P  CONST_10  N9B  C4B  C5B  N7B     0.00   0.0  0
 86P  CONST_11  C1D  N9A  C4A  C5A   180.00   0.0  0
 86P  CONST_12  N7A  C8A  N9A  C1D   180.00   0.0  0
 86P  CONST_13  N3A  C4A  N9A  C1D     0.00   0.0  0
 86P  CONST_14  N7B  C8B  N9B  C1E   180.00   0.0  0
 86P  CONST_15  C5B  C4B  N9B  C1E   180.00   0.0  0
 86P  CONST_16  N3B  C4B  N9B  C1E     0.00   0.0  0
 86P  CONST_17  C5A  C6A  N1A  C2A     0.00   0.0  0
 86P  CONST_18  N1A  C2A  N3A  C4A     0.00   0.0  0
 86P  CONST_19  N3A  C2A  N1A  C6A     0.00   0.0  0
 86P  CONST_20  C4B  N3B  C2B  N1B     0.00   0.0  0
 86P  CONST_21  C5B  C6B  N1B  C2B     0.00   0.0  0
 86P  CONST_22  C6B  N1B  C2B  N3B     0.00   0.0  0
 86P  CONST_23  O6A  C6A  N1A  C2A   180.00   0.0  0
 86P  CONST_24  N2A  C2A  N3A  C4A   180.00   0.0  0
 86P  CONST_25  N2A  C2A  N1A  C6A   180.00   0.0  0
 86P  CONST_26  O6B  C6B  N1B  C2B   180.00   0.0  0
 86P  CONST_27  C4B  N3B  C2B  N2B   180.00   0.0  0
 86P  CONST_28  C6B  N1B  C2B  N2B   180.00   0.0  0
 86P  CONST_29  H27  C8A  N9A  C4A   180.00   0.0  0
 86P  CONST_30  H28  C8B  N9B  C1E     0.00   0.0  0
 86P  CONST_31  H6   N1A  C6A  C5A   180.00   0.0  0
 86P  CONST_32  H7   N1B  C2B  N3B   180.00   0.0  0
 86P  CONST_34  H2   N2A  C2A  N1A   180.00   0.0  0
 86P  CONST_36  H13  N2B  C2B  N1B   180.00   0.0  0
 86P  Var_01    C4D  C5D  O5D  PA   -152.36  30.0  1
 86P  Var_02    C4E  C5E  O5E  PG   -152.29  30.0  3
 86P  Var_03    O2B  PB   O3A  PA    105.16  30.0  1
 86P  Var_04    O3C  PC   O3B  PB   -148.91  30.0  3
 86P  Var_05    O2A  PA   O3A  PB    -48.22  30.0  3
 86P  Var_06    O2G  PG   O3C  PC     43.77  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
 86P  chir_05  C1D  C2D  O4D  N9A  negativ
 86P  chir_06  C1E  C2E  O4E  N9B  negativ
 86P  chir_07  C2D  C3D  O2D  C1D  negativ
 86P  chir_08  C2E  C3E  O2E  C1E  negativ
 86P  chir_09  C3D  O3D  C4D  C2D  positiv
 86P  chir_10  C3E  O3E  C4E  C2E  positiv
 86P  chir_11  C4D  C5D  C3D  O4D  positiv
 86P  chir_12  C4E  O4E  C3E  C5E  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
 86P  plan-1  C2A  0.020
 86P  plan-1  C4A  0.020
 86P  plan-1  C5A  0.020
 86P  plan-1  C6A  0.020
 86P  plan-1  N2A  0.020
 86P  plan-1  O6A  0.020
 86P  plan-1  C1D  0.020
 86P  plan-1  N1A  0.020
 86P  plan-1  N3A  0.020
 86P  plan-1  N7A  0.020
 86P  plan-1  C8A  0.020
 86P  plan-1  N9A  0.020
 86P  plan-1  H1   0.020
 86P  plan-1  H2   0.020
 86P  plan-1  H6   0.020
 86P  plan-1  H27  0.020
 86P  plan-2  C1E  0.020
 86P  plan-2  N1B  0.020
 86P  plan-2  C2B  0.020
 86P  plan-2  N2B  0.020
 86P  plan-2  N3B  0.020
 86P  plan-2  C4B  0.020
 86P  plan-2  C5B  0.020
 86P  plan-2  C6B  0.020
 86P  plan-2  O6B  0.020
 86P  plan-2  N7B  0.020
 86P  plan-2  C8B  0.020
 86P  plan-2  N9B  0.020
 86P  plan-2  H12  0.020
 86P  plan-2  H13  0.020
 86P  plan-2  H28  0.020
 86P  plan-2  H7   0.020

