# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 17 14:48:35 2022
#   Inital geometry file: a 215 line input string
#   Ligand name: a 2 line input string
#   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)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
 B6P  B6P  '[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl] hydrogen phosphate'  ligand  85  61  .  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_B6P
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
 B6P  N1    N  N      0  -0.423  25.5289  26.3976  20.7605
 B6P  C2    C  CR16   0   0.028  25.0239  26.9613  21.8544
 B6P  N3    N  N      0  -0.426  23.7733  26.9605  22.2808
 B6P  C4    C  CR56   0   0.502  22.9803  26.2556  21.4740
 B6P  C5    C  CR56   0   0.062  23.3680  25.5767  20.3282
 B6P  C6    C  CR6    0   0.302  24.7193  25.6993  19.9514
 B6P  N6    N  NH2    0  -0.813  25.2100  25.1558  18.8371
 B6P  N7    N  N      0  -0.471  22.3003  24.9376  19.7568
 B6P  C8    C  CR15   0   0.101  21.2936  25.2410  20.5184
 B6P  N9    N  NR5    0  -0.526  21.6343  26.0401  21.5746
 B6P  PA    P  P      0   1.343  16.4468  27.9706  19.7268
 B6P  PB    P  P      0   1.287  16.7539  26.9207  16.9289
 B6P  PD    P  P      0   1.323  21.3784  26.6282  15.1641
 B6P  PE    P  P      0   1.291  23.0764  24.2071  15.4861
 B6P  PG    P  P      0   1.312  19.3773  25.4769  17.0413
 B6P  PZ    P  P      0   1.315  25.7498  25.1169  14.6304
 B6P  C11   C  CH1    0   0.218  20.7325  26.6709  22.5158
 B6P  C12   C  CH1    0   0.266  23.8335  29.5491  11.8132
 B6P  O1A   O  OP    -1  -0.790  17.6139  28.9084  19.6967
 B6P  O1B   O  O      0  -0.755  17.3944  28.2127  16.5408
 B6P  O1D   O  OP    -1  -0.855  21.5315  27.9814  15.7977
 B6P  O1E   O  O      0  -0.765  22.0759  23.3747  14.7597
 B6P  O1G   O  OP    -1  -0.773  19.8451  26.4134  18.1083
 B6P  N1Y   N  N      0  -0.447  21.9597  31.3342   7.4268
 B6P  O1Z   O  OP    -1  -0.881  25.8038  26.1601  15.7042
 B6P  C21   C  CH1    0  -0.004  20.2008  28.0149  22.0063
 B6P  O21   O  OH1    0  -0.628  21.0929  29.0383  22.3211
 B6P  C22   C  CH1    0  -0.036  23.4573  29.0365  13.1982
 B6P  O22   O  OH1    0  -0.644  22.6431  29.9247  13.8865
 B6P  O2A   O  O      0  -0.895  15.0482  28.4941  19.7608
 B6P  O2B   O  OP    -1  -0.929  15.4662  26.4841  16.3071
 B6P  O2D   O  O      0  -0.835  21.5026  26.4727  13.6776
 B6P  O2E   O  OP    -1  -0.762  23.7814  23.6732  16.6983
 B6P  O2G   O  O      0  -0.862  19.6052  24.0040  17.1598
 B6P  C2Y   C  CR16   0   0.032  22.9729  31.7344   8.1909
 B6P  O2Z   O  O      0  -0.747  26.6185  23.9041  14.6993
 B6P  C31   C  CH1    0  -0.052  18.8288  28.0682  22.6676
 B6P  O31   O  OH1    0  -0.686  19.0013  28.4462  24.0124
 B6P  C32   C  CH1    0  -0.095  24.8355  28.7499  13.7821
 B6P  O32   O  OH1    0  -0.681  25.4372  29.9772  14.1256
 B6P  O3A   O  O2     0  -0.723  16.5722  26.8230  18.5590
 B6P  O3B   O  O2     0  -0.613  17.7823  25.6556  16.7136
 B6P  O3D   O  O2     0  -0.737  22.4389  25.6520  15.9498
 B6P  O3E   O  O2     0  -0.618  24.1846  24.6739  14.3720
 B6P  O3G   O  O2     0  -0.646  19.9379  25.9860  15.5722
 B6P  N3Y   N  N      0  -0.397  23.3955  31.2219   9.3335
 B6P  C41   C  CH1    0  -0.003  18.4079  26.6069  22.5365
 B6P  O41   O  O2     0  -0.478  19.6168  25.8506  22.6928
 B6P  C42   C  CH1    0   0.017  25.4989  28.1004  12.5702
 B6P  O42   O  O2     0  -0.468  24.9574  28.7976  11.4370
 B6P  C4Y   C  CR56   0   0.468  22.6611  30.1748   9.7047
 B6P  C51   C  CH2    0  -0.226  17.7816  26.2434  21.1954
 B6P  O51   O  O2     0  -0.539  16.5789  26.9572  21.0203
 B6P  C52   C  CH2    0  -0.141  25.2020  26.6081  12.3999
 B6P  O52   O  O2     0  -0.556  26.0533  25.7678  13.1505
 B6P  C5Y   C  CR56   0   0.074  21.5825  29.6435   9.0176
 B6P  C6Y   C  CR6    0   0.300  21.2335  30.2784   7.8119
 B6P  N6Y   N  NH2    0  -0.826  20.2225  29.8648   7.0450
 B6P  N7Y   N  N      0  -0.447  21.0616  28.5667   9.6878
 B6P  C8Y   C  CR15   0   0.126  21.8063  28.4507  10.7478
 B6P  N9Y   N  NR5    0  -0.526  22.7915  29.4030  10.8263
 B6P  H2    H  HCR6   0   0.270  25.7359  27.5032  22.4690
 B6P  HN6   H  HNH2   0   0.374  26.1463  25.4045  18.5649
 B6P  HN6A  H  HNH2   0   0.367  24.5885  24.8158  18.1035
 B6P  H8    H  HCR5   0   0.309  20.2804  24.9153  20.3523
 B6P  H11   H  HCH1   0   0.276  21.2859  26.8069  23.4518
 B6P  H21   H  HCH1   0   0.264  20.0444  27.9411  20.9221
 B6P  HO21  H  HOH1   0   0.421  20.8506  29.8212  21.8168
 B6P  HO22  H  HOH1   0   0.467  22.0570  29.3689  14.4274
 B6P  H2Y   H  HCR6   0   0.264  23.5199  32.5960   7.8223
 B6P  H31   H  HCH1   0   0.246  18.1489  28.7413  22.1375
 B6P  HO31  H  HOH1   0   0.457  18.1366  28.4507  24.4351
 B6P  H32   H  HCH1   0   0.271  24.7932  28.0684  14.6356
 B6P  HO32  H  HOH1   0   0.450  26.3183  29.7961  14.4671
 B6P  H41   H  HCH1   0   0.303  17.7245  26.3275  23.3449
 B6P  H42   H  HCH1   0   0.206  26.5847  28.2464  12.5753
 B6P  H51   H  HCH2   0   0.237  18.4882  26.4304  20.3824
 B6P  H51A  H  HCH2   0   0.240  17.5714  25.1683  21.1853
 B6P  H52   H  HCH2   0   0.181  24.1458  26.3990  12.5953
 B6P  H52A  H  HCH2   0   0.169  25.3751  26.3627  11.3482
 B6P  HN6Y  H  HNH2   0   0.383  19.9736  30.3745   6.2149
 B6P  HN6B  H  HNH2   0   0.392  19.6284  29.1080   7.3347
 B6P  H8Y   H  HCR5   0   0.284  21.6705  27.6917  11.5080
 B6P  H12   H  HCH1   0   0.292  24.0736  30.6167  11.8467
 B6P  H22   H  HCH1   0   0.236  22.9621  28.0668  13.0932

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
 B6P  C6   N1    aromatic  1.341  0.020  1.341
 B6P  C2   N1    aromatic  1.330  0.020  1.330
 B6P  N3   C2    aromatic  1.321  0.020  1.321
 B6P  C2   H2    single    0.930  0.020  1.080
 B6P  C4   N3    aromatic  1.333  0.020  1.333
 B6P  N9   C4    aromatic  1.367  0.020  1.367
 B6P  C4   C5    aromatic  1.387  0.020  1.387
 B6P  N7   C5    aromatic  1.369  0.020  1.369
 B6P  C5   C6    aromatic  1.408  0.020  1.408
 B6P  C6   N6    single    1.333  0.020  1.333
 B6P  N6   HN6   single    0.890  0.020  1.040
 B6P  N6   HN6A  single    0.890  0.020  1.040
 B6P  C8   N7    aromatic  1.298  0.020  1.298
 B6P  C8   N9    aromatic  1.367  0.020  1.367
 B6P  C8   H8    single    0.930  0.020  1.080
 B6P  C11  N9    single    1.448  0.020  1.448
 B6P  O2A  PA    deloc     1.494  0.020  1.494
 B6P  O3A  PA    single    1.642  0.020  1.642
 B6P  PA   O1A   deloc     1.497  0.020  1.497
 B6P  PA   O51   single    1.649  0.020  1.649
 B6P  O1B  PB    deloc     1.493  0.020  1.493
 B6P  O3B  PB    single    1.644  0.020  1.644
 B6P  PB   O2B   deloc     1.495  0.020  1.495
 B6P  PB   O3A   single    1.643  0.020  1.643
 B6P  O2D  PD    deloc     1.500  0.020  1.500
 B6P  O1D  PD    deloc     1.502  0.020  1.502
 B6P  PD   O3D   single    1.642  0.020  1.642
 B6P  PD   O3G   single    1.629  0.020  1.629
 B6P  O3E  PE    single    1.639  0.020  1.639
 B6P  O1E  PE    deloc     1.490  0.020  1.490
 B6P  PE   O3D   single    1.646  0.020  1.646
 B6P  PE   O2E   deloc     1.501  0.020  1.501
 B6P  O3G  PG    single    1.653  0.020  1.653
 B6P  O2G  PG    deloc     1.495  0.020  1.495
 B6P  PG   O1G   deloc     1.495  0.020  1.495
 B6P  PG   O3B   single    1.638  0.020  1.638
 B6P  O52  PZ    single    1.645  0.020  1.645
 B6P  O2Z  PZ    deloc     1.493  0.020  1.493
 B6P  PZ   O1Z   deloc     1.498  0.020  1.498
 B6P  PZ   O3E   single    1.647  0.020  1.647
 B6P  O41  C11   single    1.396  0.020  1.396
 B6P  C21  C11   single    1.533  0.020  1.533
 B6P  C11  H11   single    0.970  0.020  1.090
 B6P  C22  C12   single    1.524  0.020  1.524
 B6P  C12  N9Y   single    1.443  0.020  1.443
 B6P  C12  O42   single    1.403  0.020  1.403
 B6P  C12  H12   single    0.970  0.020  1.090
 B6P  C2Y  N1Y   aromatic  1.331  0.020  1.331
 B6P  N1Y  C6Y   aromatic  1.338  0.020  1.338
 B6P  C31  C21   single    1.524  0.020  1.524
 B6P  C21  O21   single    1.394  0.020  1.394
 B6P  C21  H21   single    0.970  0.020  1.090
 B6P  O21  HO21  single    0.850  0.020  0.980
 B6P  O22  C22   single    1.388  0.020  1.388
 B6P  C22  C32   single    1.524  0.020  1.524
 B6P  C22  H22   single    0.970  0.020  1.090
 B6P  O22  HO22  single    0.850  0.020  0.980
 B6P  C2Y  N3Y   aromatic  1.322  0.020  1.322
 B6P  C2Y  H2Y   single    0.930  0.020  1.080
 B6P  C41  C31   single    1.526  0.020  1.526
 B6P  C31  O31   single    1.408  0.020  1.408
 B6P  C31  H31   single    0.970  0.020  1.090
 B6P  O31  HO31  single    0.850  0.020  0.980
 B6P  O32  C32   single    1.409  0.020  1.409
 B6P  C32  C42   single    1.527  0.020  1.527
 B6P  C32  H32   single    0.970  0.020  1.090
 B6P  O32  HO32  single    0.850  0.020  0.980
 B6P  N3Y  C4Y   aromatic  1.332  0.020  1.332
 B6P  C51  C41   single    1.524  0.020  1.524
 B6P  C41  O41   single    1.435  0.020  1.435
 B6P  C41  H41   single    0.970  0.020  1.090
 B6P  O42  C42   single    1.437  0.020  1.437
 B6P  C42  C52   single    1.531  0.020  1.531
 B6P  C42  H42   single    0.970  0.020  1.090
 B6P  C4Y  N9Y   aromatic  1.368  0.020  1.368
 B6P  C4Y  C5Y   aromatic  1.385  0.020  1.385
 B6P  O51  C51   single    1.409  0.020  1.409
 B6P  C51  H51   single    0.970  0.020  1.090
 B6P  C51  H51A  single    0.970  0.020  1.090
 B6P  O52  C52   single    1.412  0.020  1.412
 B6P  C52  H52   single    0.970  0.020  1.090
 B6P  C52  H52A  single    0.970  0.020  1.090
 B6P  C6Y  C5Y   aromatic  1.407  0.020  1.407
 B6P  C5Y  N7Y   aromatic  1.371  0.020  1.371
 B6P  C6Y  N6Y   single    1.335  0.020  1.335
 B6P  N6Y  HN6Y  single    0.860  0.020  1.020
 B6P  N6Y  HN6B  single    0.860  0.020  1.020
 B6P  C8Y  N7Y   aromatic  1.301  0.020  1.301
 B6P  N9Y  C8Y   aromatic  1.372  0.020  1.372
 B6P  C8Y  H8Y   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
 B6P  C6    N1   C2    119.19  3.000
 B6P  H2    C2   N3    116.00  3.000
 B6P  H2    C2   N1    115.35  3.000
 B6P  N3    C2   N1    128.64  3.000
 B6P  C4    N3   C2    111.60  3.000
 B6P  N9    C4   C5    105.00  3.000
 B6P  C5    C4   N3    126.34  3.000
 B6P  N9    C4   N3    128.66  3.000
 B6P  N7    C5   C6    132.63  3.000
 B6P  C6    C5   C4    116.53  3.000
 B6P  N7    C5   C4    110.80  3.000
 B6P  N6    C6   C5    122.77  3.000
 B6P  N6    C6   N1    119.62  3.000
 B6P  C5    C6   N1    117.60  3.000
 B6P  HN6A  N6   HN6   117.05  3.000
 B6P  HN6A  N6   C6    120.85  3.000
 B6P  HN6   N6   C6    117.89  3.000
 B6P  C8    N7   C5    104.52  3.000
 B6P  H8    C8   N9    122.02  3.000
 B6P  H8    C8   N7    124.62  3.000
 B6P  N9    C8   N7    113.36  3.000
 B6P  C11   N9   C8    126.97  3.000
 B6P  C11   N9   C4    126.33  3.000
 B6P  C8    N9   C4    106.30  3.000
 B6P  O51   PA   O3A    97.02  3.000
 B6P  O51   PA   O2A   105.82  3.000
 B6P  O3A   PA   O2A   109.43  3.000
 B6P  O51   PA   O1A   109.77  3.000
 B6P  O3A   PA   O1A   111.34  3.000
 B6P  O2A   PA   O1A   120.71  3.000
 B6P  O3B   PB   O3A    98.82  3.000
 B6P  O3A   PB   O2B   107.46  3.000
 B6P  O3B   PB   O2B   105.04  3.000
 B6P  O3A   PB   O1B   110.90  3.000
 B6P  O2B   PB   O1B   120.93  3.000
 B6P  O3B   PB   O1B   111.31  3.000
 B6P  O3G   PD   O3D   102.53  3.000
 B6P  O3G   PD   O2D   106.30  3.000
 B6P  O3D   PD   O2D   111.05  3.000
 B6P  O3G   PD   O1D   109.85  3.000
 B6P  O3D   PD   O1D   105.54  3.000
 B6P  O2D   PD   O1D   120.20  3.000
 B6P  O3E   PE   O3D   101.73  3.000
 B6P  O3D   PE   O2E   105.47  3.000
 B6P  O3E   PE   O2E   109.43  3.000
 B6P  O2E   PE   O1E   120.69  3.000
 B6P  O3D   PE   O1E   111.57  3.000
 B6P  O3E   PE   O1E   106.36  3.000
 B6P  O3G   PG   O3B    96.82  3.000
 B6P  O3B   PG   O2G   105.77  3.000
 B6P  O3G   PG   O2G   108.80  3.000
 B6P  O3B   PG   O1G   112.28  3.000
 B6P  O2G   PG   O1G   120.86  3.000
 B6P  O3G   PG   O1G   109.60  3.000
 B6P  O52   PZ   O3E    98.08  3.000
 B6P  O3E   PZ   O2Z   109.97  3.000
 B6P  O52   PZ   O2Z   104.81  3.000
 B6P  O3E   PZ   O1Z   109.51  3.000
 B6P  O2Z   PZ   O1Z   120.76  3.000
 B6P  O52   PZ   O1Z   111.26  3.000
 B6P  H11   C11  O41   111.61  3.000
 B6P  H11   C11  C21   110.50  3.000
 B6P  O41   C11  C21   106.27  3.000
 B6P  H11   C11  N9    107.14  3.000
 B6P  C21   C11  N9    112.45  3.000
 B6P  O41   C11  N9    108.92  3.000
 B6P  H12   C12  N9Y   106.15  3.000
 B6P  H12   C12  O42   110.78  3.000
 B6P  N9Y   C12  O42   109.93  3.000
 B6P  H12   C12  C22   110.75  3.000
 B6P  O42   C12  C22   105.14  3.000
 B6P  N9Y   C12  C22   114.16  3.000
 B6P  C6Y   N1Y  C2Y   119.03  3.000
 B6P  H21   C21  C31   107.61  3.000
 B6P  H21   C21  O21   111.33  3.000
 B6P  C31   C21  O21   116.91  3.000
 B6P  H21   C21  C11   108.59  3.000
 B6P  O21   C21  C11   110.29  3.000
 B6P  C31   C21  C11   101.46  3.000
 B6P  HO21  O21  C21   108.53  3.000
 B6P  H22   C22  C32   106.22  3.000
 B6P  H22   C22  O22   110.45  3.000
 B6P  C32   C22  O22   117.45  3.000
 B6P  H22   C22  C12   108.83  3.000
 B6P  C32   C22  C12   100.85  3.000
 B6P  O22   C22  C12   112.36  3.000
 B6P  HO22  O22  C22   105.30  3.000
 B6P  H2Y   C2Y  N3Y   116.13  3.000
 B6P  H2Y   C2Y  N1Y   115.32  3.000
 B6P  N3Y   C2Y  N1Y   128.56  3.000
 B6P  H31   C31  C41   112.09  3.000
 B6P  H31   C31  O31   111.96  3.000
 B6P  C41   C31  O31   111.90  3.000
 B6P  H31   C31  C21   111.77  3.000
 B6P  O31   C31  C21   108.28  3.000
 B6P  C41   C31  C21   100.23  3.000
 B6P  HO31  O31  C31   108.11  3.000
 B6P  H32   C32  C42   111.80  3.000
 B6P  H32   C32  O32   111.67  3.000
 B6P  C42   C32  O32   112.24  3.000
 B6P  H32   C32  C22   112.42  3.000
 B6P  C42   C32  C22    99.72  3.000
 B6P  O32   C32  C22   108.40  3.000
 B6P  HO32  O32  C32   108.27  3.000
 B6P  PB    O3A  PA    132.25  3.000
 B6P  PG    O3B  PB    131.81  3.000
 B6P  PE    O3D  PD    129.59  3.000
 B6P  PZ    O3E  PE    127.77  3.000
 B6P  PG    O3G  PD    130.09  3.000
 B6P  C4Y   N3Y  C2Y   111.68  3.000
 B6P  H41   C41  C51   109.41  3.000
 B6P  H41   C41  O41   108.12  3.000
 B6P  C51   C41  O41   108.45  3.000
 B6P  H41   C41  C31   110.67  3.000
 B6P  O41   C41  C31   105.24  3.000
 B6P  C51   C41  C31   114.66  3.000
 B6P  C41   O41  C11   110.48  3.000
 B6P  H42   C42  C52   108.82  3.000
 B6P  H42   C42  O42   108.21  3.000
 B6P  C52   C42  O42   108.19  3.000
 B6P  H42   C42  C32   111.73  3.000
 B6P  C52   C42  C32   114.75  3.000
 B6P  O42   C42  C32   104.83  3.000
 B6P  C42   O42  C12   110.50  3.000
 B6P  N9Y   C4Y  C5Y   105.34  3.000
 B6P  C5Y   C4Y  N3Y   126.36  3.000
 B6P  N9Y   C4Y  N3Y   128.29  3.000
 B6P  H51A  C51  H51   106.56  3.000
 B6P  H51A  C51  O51   109.40  3.000
 B6P  H51   C51  O51   111.87  3.000
 B6P  H51A  C51  C41   108.72  3.000
 B6P  H51   C51  C41   110.36  3.000
 B6P  O51   C51  C41   109.83  3.000
 B6P  C51   O51  PA    118.50  3.000
 B6P  H52A  C52  H52   106.35  3.000
 B6P  H52A  C52  O52   106.39  3.000
 B6P  H52   C52  O52   111.91  3.000
 B6P  H52A  C52  C42   107.16  3.000
 B6P  H52   C52  C42   110.71  3.000
 B6P  O52   C52  C42   113.83  3.000
 B6P  C52   O52  PZ    127.05  3.000
 B6P  N7Y   C5Y  C6Y   132.78  3.000
 B6P  N7Y   C5Y  C4Y   110.77  3.000
 B6P  C6Y   C5Y  C4Y   116.45  3.000
 B6P  N6Y   C6Y  C5Y   122.72  3.000
 B6P  N6Y   C6Y  N1Y   119.36  3.000
 B6P  C5Y   C6Y  N1Y   117.92  3.000
 B6P  HN6B  N6Y  HN6Y  118.26  3.000
 B6P  HN6B  N6Y  C6Y   121.04  3.000
 B6P  HN6Y  N6Y  C6Y   120.32  3.000
 B6P  C8Y   N7Y  C5Y   104.53  3.000
 B6P  H8Y   C8Y  N9Y   122.43  3.000
 B6P  H8Y   C8Y  N7Y   124.26  3.000
 B6P  N9Y   C8Y  N7Y   113.31  3.000
 B6P  C8Y   N9Y  C4Y   106.04  3.000
 B6P  C8Y   N9Y  C12   128.89  3.000
 B6P  C4Y   N9Y  C12   124.94  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
 B6P  CONST_01  C4    C5   C6   N1      0.00   0.0  0
 B6P  CONST_02  N7    C5   C6   N1    180.00   0.0  0
 B6P  CONST_03  C4    N3   C2   N1      0.00   0.0  0
 B6P  CONST_04  C5    C6   N1   C2      0.00   0.0  0
 B6P  CONST_05  N9    C4   N3   C2    180.00   0.0  0
 B6P  CONST_06  C5    C4   N3   C2      0.00   0.0  0
 B6P  CONST_07  C6    N1   C2   N3      0.00   0.0  0
 B6P  CONST_08  C8    N9   C4   N3    180.00   0.0  0
 B6P  CONST_09  N7    C5   C4   N3    180.00   0.0  0
 B6P  CONST_10  C6    C5   C4   N3      0.00   0.0  0
 B6P  CONST_11  N7    C8   N9   C4      0.00   0.0  0
 B6P  CONST_12  C8    N7   C5   C4      0.00   0.0  0
 B6P  CONST_13  C8    N9   C4   C5      0.00   0.0  0
 B6P  CONST_14  N9    C8   N7   C5      0.00   0.0  0
 B6P  CONST_15  N9    C4   C5   C6    180.00   0.0  0
 B6P  CONST_16  C8    N7   C5   C6    180.00   0.0  0
 B6P  CONST_17  N9    C4   C5   N7      0.00   0.0  0
 B6P  CONST_18  C4Y   N3Y  C2Y  N1Y     0.00   0.0  0
 B6P  CONST_19  C4Y   C5Y  C6Y  N1Y     0.00   0.0  0
 B6P  CONST_20  N7Y   C5Y  C6Y  N1Y   180.00   0.0  0
 B6P  CONST_21  C5Y   C6Y  N1Y  C2Y     0.00   0.0  0
 B6P  CONST_22  N9Y   C4Y  N3Y  C2Y   180.00   0.0  0
 B6P  CONST_23  C5Y   C4Y  N3Y  C2Y     0.00   0.0  0
 B6P  CONST_24  C6Y   N1Y  C2Y  N3Y     0.00   0.0  0
 B6P  CONST_25  C8Y   N9Y  C4Y  N3Y   180.00   0.0  0
 B6P  CONST_26  C6Y   C5Y  C4Y  N3Y     0.00   0.0  0
 B6P  CONST_27  N7Y   C5Y  C4Y  N3Y   180.00   0.0  0
 B6P  CONST_28  N7Y   C8Y  N9Y  C4Y     0.00   0.0  0
 B6P  CONST_29  C8Y   N7Y  C5Y  C4Y     0.00   0.0  0
 B6P  CONST_30  C8Y   N9Y  C4Y  C5Y     0.00   0.0  0
 B6P  CONST_31  N9Y   C8Y  N7Y  C5Y     0.00   0.0  0
 B6P  CONST_32  N9Y   C4Y  C5Y  C6Y   180.00   0.0  0
 B6P  CONST_33  C8Y   N7Y  C5Y  C6Y   180.00   0.0  0
 B6P  CONST_34  N9Y   C4Y  C5Y  N7Y     0.00   0.0  0
 B6P  CONST_35  C11   N9   C4   N3      0.00   0.0  0
 B6P  CONST_36  C11   N9   C4   C5    180.00   0.0  0
 B6P  CONST_37  C11   N9   C8   N7    180.00   0.0  0
 B6P  CONST_38  N3Y   C4Y  N9Y  C12     0.00   0.0  0
 B6P  CONST_39  C5Y   C4Y  N9Y  C12   180.00   0.0  0
 B6P  CONST_40  N7Y   C8Y  N9Y  C12   180.00   0.0  0
 B6P  CONST_41  N6    C6   N1   C2    180.00   0.0  0
 B6P  CONST_42  N6    C6   C5   C4    180.00   0.0  0
 B6P  CONST_43  N7    C5   C6   N6      0.00   0.0  0
 B6P  CONST_44  N6Y   C6Y  N1Y  C2Y   180.00   0.0  0
 B6P  CONST_45  N6Y   C6Y  C5Y  C4Y   180.00   0.0  0
 B6P  CONST_46  N7Y   C5Y  C6Y  N6Y     0.00   0.0  0
 B6P  CONST_47  H2    C2   N3   C4    180.00   0.0  0
 B6P  CONST_48  H8    C8   N9   C4    180.00   0.0  0
 B6P  CONST_49  H8Y   C8Y  N9Y  C12     0.00   0.0  0
 B6P  CONST_50  H2Y   C2Y  N3Y  C4Y   180.00   0.0  0
 B6P  CONST_51  HN6   N6   C6   N1      0.00   0.0  0
 B6P  CONST_52  HN6A  N6   C6   N1    180.00   0.0  0
 B6P  CONST_53  HN6Y  N6Y  C6Y  N1Y     0.00   0.0  0
 B6P  CONST_54  HN6B  N6Y  C6Y  N1Y   180.00   0.0  0
 B6P  Var_01    C41   C51  O51  PA    120.12  30.0  3
 B6P  Var_02    C42   C52  O52  PZ     96.13  30.0  3
 B6P  Var_03    O1B   PB   O3A  PA     24.95  30.0  1
 B6P  Var_04    O3G   PG   O3B  PB    -90.95  30.0  2
 B6P  Var_05    O2A   PA   O3A  PB     80.24  30.0  3
 B6P  Var_06    O3E   PE   O3D  PD     75.62  30.0  1
 B6P  Var_07    O52   PZ   O3E  PE   -167.03  30.0  1
 B6P  Var_08    O2D   PD   O3D  PE    -28.62  30.0  2

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
 B6P  chir_07  C11  N9   O41  C21  positiv
 B6P  chir_08  C12  C22  N9Y  O42  positiv
 B6P  chir_09  C21  C11  C31  O21  negativ
 B6P  chir_10  C22  C12  O22  C32  positiv
 B6P  chir_11  C31  O31  C41  C21  positiv
 B6P  chir_12  C32  C22  O32  C42  positiv
 B6P  chir_13  C41  C31  C51  O41  negativ
 B6P  chir_14  C42  C32  O42  C52  positiv

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
 B6P  plan-1  C6    0.020
 B6P  plan-1  N6    0.020
 B6P  plan-1  HN6   0.020
 B6P  plan-1  HN6A  0.020
 B6P  plan-2  N1    0.020
 B6P  plan-2  C2    0.020
 B6P  plan-2  N3    0.020
 B6P  plan-2  C4    0.020
 B6P  plan-2  C5    0.020
 B6P  plan-2  C6    0.020
 B6P  plan-2  N6    0.020
 B6P  plan-2  N7    0.020
 B6P  plan-2  C8    0.020
 B6P  plan-2  N9    0.020
 B6P  plan-2  C11   0.020
 B6P  plan-2  H2    0.020
 B6P  plan-2  H8    0.020
 B6P  plan-3  C12   0.020
 B6P  plan-3  N1Y   0.020
 B6P  plan-3  C2Y   0.020
 B6P  plan-3  N3Y   0.020
 B6P  plan-3  C4Y   0.020
 B6P  plan-3  C5Y   0.020
 B6P  plan-3  C6Y   0.020
 B6P  plan-3  N6Y   0.020
 B6P  plan-3  N7Y   0.020
 B6P  plan-3  C8Y   0.020
 B6P  plan-3  N9Y   0.020
 B6P  plan-3  H2Y   0.020
 B6P  plan-3  H8Y   0.020
 B6P  plan-4  C6Y   0.020
 B6P  plan-4  N6Y   0.020
 B6P  plan-4  HN6Y  0.020
 B6P  plan-4  HN6B  0.020

