# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Sep 29 17:17:19 2022
#   Inital geometry file: a 197 line input string
#   Ligand name: 2-amino-9-[(2R,3R,4S,5R)-5-({[(S)-{[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxytetrahydrofuran-2-yl]-7-methyl-6-oxo-6,7-dihydro-1H-purin-9-ium (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1c[n+]([C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N4C=CC(=NC4=O)N)[C@@H](O)[C@H]2O)c5N=C(N)NC(=O)c15
#
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
 91P  91P  "[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-9-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate"  ligand  79  49  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_91P
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
 91P  C22   C  CH2   0  -0.231  -3.4484  12.2468  -21.1276
 91P  C26   C  CR15  0  -0.016  -5.2661  14.4059  -22.6082
 91P  C28   C  CR15  0  -0.030  -4.7478  14.4586  -21.1710
 91P  C03   C  CR15  0   0.256   0.8936  10.7884  -24.6178
 91P  C05   C  CR15  0   0.170   1.4698  12.7695  -23.1979
 91P  C07   C  CR15  0  -0.018   2.0672  11.7270  -21.2068
 91P  C08   C  CH2   0  -0.201   1.4937  10.3629  -20.8990
 91P  C23   C  CR15  0  -0.063  -3.3959  13.7553  -21.3296
 91P  C25   C  CR15  0   0.167  -3.9838  14.6700  -23.3952
 91P  C31   C  CR16  0   0.045  -3.9660  12.8574  -25.0158
 91P  C32   C  CR16  0  -0.439  -4.0507  12.3738  -26.2684
 91P  C33   C  CR6   0   0.434  -4.1970  13.3392  -27.3131
 91P  C35   C  CR6   0   0.628  -4.1410  15.1178  -25.8153
 91P  C38   C  CR15  0  -0.131   1.1926  12.9293  -20.8428
 91P  C40   C  CR15  0  -0.046   0.4187  13.1664  -22.1389
 91P  C42   C  CR56  0   0.508   0.2002  12.7253  -25.3833
 91P  C43   C  CR56  0   0.154  -0.1893  11.7346  -26.2516
 91P  C44   C  CR6   0   0.482  -0.8778  12.0687  -27.4551
 91P  C47   C  CR6   0   0.669  -0.6533  14.3677  -26.5946
 91P  N02   N  NR5   0  -0.487   0.2584  10.5376  -25.7413
 91P  N04   N  NR5   1  -0.553   0.8722  12.1027  -24.3627
 91P  N30   N  NR6   0  -0.529  -4.0098  14.1897  -24.7616
 91P  N34   N  N     0  -0.558  -4.2247  14.6346  -27.0725
 91P  N37   N  NH2   0  -0.794  -4.2962  12.9281  -28.5760
 91P  N46   N  NR16  0  -0.789  -1.0440  13.4521  -27.5328
 91P  N48   N  N     0  -0.534  -0.0167  14.0316  -25.4916
 91P  O06   O  O     0  -0.356   2.3407  11.8694  -22.6041
 91P  O09   O  O2    0  -0.583   0.2234  10.2233  -21.5483
 91P  O11   O  OH1   0  -0.647  -1.8459   9.3460  -22.3589
 91P  O12   O  O     0  -0.619   0.2042   7.7015  -22.2682
 91P  O13   O  O2    0  -0.603  -0.9233   8.4663  -20.1336
 91P  O15   O  OH1   0  -0.659  -1.5879   8.5064  -17.7525
 91P  O16   O  O     0  -0.811  -3.4521   8.7255  -19.5885
 91P  O17   O  O2    0  -0.697  -1.6807  10.5782  -19.0779
 91P  O19   O  OH1   0  -0.649  -3.5115  11.3273  -17.4610
 91P  O20   O  O     0  -0.706  -1.7550  13.0273  -18.4403
 91P  O21   O  O2    0  -0.557  -3.7354  11.9257  -19.7632
 91P  O24   O  O     0  -0.498  -2.9771  13.9937  -22.6787
 91P  O27   O  OH1   0  -0.640  -6.2357  15.3383  -22.9595
 91P  O29   O  OH1   0  -0.558  -4.6048  15.8051  -20.8088
 91P  O36   O  O     0  -0.439  -4.1772  16.3126  -25.5645
 91P  O39   O  OH1   0  -0.688   1.9716  14.0701  -20.6030
 91P  O41   O  OH1   0  -0.604  -0.0476  14.4686  -22.2623
 91P  O45   O  O     0  -0.324  -1.2725  11.3221  -28.3264
 91P  P10   P  P     0   1.440  -0.5210   8.8264  -21.6664
 91P  P14   P  P     0   1.447  -2.0814   9.0207  -19.1618
 91P  P18   P  P     0   1.497  -2.6110  11.8524  -18.6507
 91P  H221  H  HCH2  0   0.259  -4.2483  11.7902  -21.7110
 91P  H222  H  HCH2  0   0.244  -2.5099  11.7923  -21.4499
 91P  H261  H  HCR5  0   0.242  -5.6053  13.3785  -22.8067
 91P  H281  H  HCR5  0   0.198  -5.4035  13.9190  -20.4766
 91P  H011  H  HCH3  0   0.271   0.5179   8.4827  -25.6639
 91P  H013  H  HCH3  0   0.314  -0.9849   9.0166  -26.4394
 91P  H012  H  HCH3  0   0.303   0.5643   9.1777  -27.2965
 91P  H031  H  HCR5  0   0.386   1.3784  10.0353  -24.0216
 91P  H051  H  HCR5  0   0.235   1.9956  13.6494  -23.5814
 91P  H071  H  HCR5  0   0.325   3.0205  11.7728  -20.6710
 91P  H082  H  HCH2  0   0.252   1.3752  10.2628  -19.8176
 91P  H081  H  HCH2  0   0.302   2.1823   9.5887  -21.2445
 91P  H231  H  HCR5  0   0.254  -2.6523  14.1886  -20.6544
 91P  H251  H  HCR5  0   0.256  -3.7823  15.7408  -23.4407
 91P  H311  H  HCR6  0   0.318  -3.8482  12.1961  -24.1696
 91P  H321  H  HCR6  0   0.278  -4.0076  11.3128  -26.4638
 91P  H381  H  HCR5  0   0.275   0.5196  12.7073  -20.0059
 91P  H401  H  HCR5  0   0.267  -0.4000  12.4437  -22.1849
 91P  H371  H  HNH2  0   0.376  -4.3962  13.5977  -29.3204
 91P  H372  H  HNH2  0   0.409  -4.2570  11.9531  -28.8166
 91P  H461  H  HNR6  0   0.405  -1.4933  13.7858  -28.3783
 91P  H491  H  HNH2  0   0.409  -0.6978  16.3257  -26.1251
 91P  H492  H  HNH2  0   0.421  -1.5227  15.9405  -27.5851
 91P  H1    H  HOH1  0   0.546  -2.4043   8.6574  -22.7496
 91P  H2    H  HOH1  0   0.534  -2.0017   7.6863  -17.4458
 91P  H3    H  HOH1  0   0.545  -3.1432  11.4685  -16.5762
 91P  H271  H  HOH1  0   0.464  -7.0853  15.0500  -22.6112
 91P  H291  H  HOH1  0   0.478  -4.2515  15.8459  -19.9139
 91P  H391  H  HOH1  0   0.449   2.4576  13.9448  -19.7814
 91P  H411  H  HOH1  0   0.480  -0.9108  14.4483  -22.6937
 91P  N49   N  NH2   0  -0.825  -0.9191  15.6471  -26.8349
 91P  C01   C  CH3   0  -0.512   0.0760   9.2193  -26.3275

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
 91P  O45  C44   double    1.213  0.020  1.213
 91P  N46  C44   single    1.396  0.020  1.396
 91P  N46  C47   single    1.368  0.020  1.368
 91P  N37  C33   single    1.332  0.020  1.332
 91P  C44  C43   single    1.426  0.020  1.426
 91P  N49  C47   single    1.329  0.020  1.329
 91P  C47  N48   double    1.317  0.020  1.317
 91P  C33  N34   double    1.318  0.020  1.318
 91P  C33  C32   single    1.430  0.020  1.430
 91P  C43  N02   aromatic  1.376  0.020  1.376
 91P  C43  C42   aromatic  1.374  0.020  1.374
 91P  C01  N02   single    1.454  0.020  1.454
 91P  N34  C35   single    1.349  0.020  1.349
 91P  N48  C42   single    1.329  0.020  1.329
 91P  N02  C03   aromatic  1.315  0.020  1.315
 91P  C32  C31   double    1.345  0.020  1.345
 91P  C42  N04   aromatic  1.371  0.020  1.371
 91P  C35  O36   double    1.221  0.020  1.221
 91P  C35  N30   single    1.410  0.020  1.410
 91P  C03  N04   aromatic  1.339  0.020  1.339
 91P  C31  N30   single    1.357  0.020  1.357
 91P  N04  C05   single    1.469  0.020  1.469
 91P  N30  C25   single    1.449  0.020  1.449
 91P  C05  O06   single    1.386  0.020  1.386
 91P  C05  C40   single    1.544  0.020  1.544
 91P  C25  O24   single    1.409  0.020  1.409
 91P  C25  C26   single    1.528  0.020  1.528
 91P  O06  C07   single    1.431  0.020  1.431
 91P  O41  C40   single    1.389  0.020  1.389
 91P  C40  C38   single    1.528  0.020  1.528
 91P  O24  C23   single    1.433  0.020  1.433
 91P  O27  C26   single    1.390  0.020  1.390
 91P  C26  C28   single    1.529  0.020  1.529
 91P  O09  P10   single    1.587  0.020  1.587
 91P  O09  C08   single    1.433  0.020  1.433
 91P  O12  P10   double    1.468  0.020  1.468
 91P  O11  P10   single    1.583  0.020  1.583
 91P  C07  C08   single    1.511  0.020  1.511
 91P  C07  C38   single    1.531  0.020  1.531
 91P  P10  O13   single    1.625  0.020  1.625
 91P  C38  O39   single    1.402  0.020  1.402
 91P  C23  C28   single    1.532  0.020  1.532
 91P  C23  C22   single    1.523  0.020  1.523
 91P  C28  O29   single    1.402  0.020  1.402
 91P  C22  O21   single    1.431  0.020  1.431
 91P  O13  P14   single    1.610  0.020  1.610
 91P  O17  P14   single    1.610  0.020  1.610
 91P  O17  P18   single    1.634  0.020  1.634
 91P  O21  P18   single    1.584  0.020  1.584
 91P  O16  P14   double    1.466  0.020  1.466
 91P  O20  P18   double    1.469  0.020  1.469
 91P  P14  O15   single    1.579  0.020  1.579
 91P  P18  O19   single    1.582  0.020  1.582
 91P  C22  H221  single    0.970  0.020  1.090
 91P  C22  H222  single    0.970  0.020  1.090
 91P  C26  H261  single    0.970  0.020  1.090
 91P  C28  H281  single    0.970  0.020  1.090
 91P  C01  H011  single    0.970  0.020  1.090
 91P  C01  H013  single    0.970  0.020  1.090
 91P  C01  H012  single    0.970  0.020  1.090
 91P  C03  H031  single    0.930  0.020  1.080
 91P  C05  H051  single    0.970  0.020  1.090
 91P  C07  H071  single    0.970  0.020  1.090
 91P  C08  H082  single    0.970  0.020  1.090
 91P  C08  H081  single    0.970  0.020  1.090
 91P  C23  H231  single    0.970  0.020  1.090
 91P  C25  H251  single    0.970  0.020  1.090
 91P  C31  H311  single    0.930  0.020  1.080
 91P  C32  H321  single    0.930  0.020  1.080
 91P  C38  H381  single    0.970  0.020  1.090
 91P  C40  H401  single    0.970  0.020  1.090
 91P  N37  H371  single    0.860  0.020  1.020
 91P  N37  H372  single    0.860  0.020  1.020
 91P  N46  H461  single    0.860  0.020  1.020
 91P  N49  H491  single    0.860  0.020  1.020
 91P  N49  H492  single    0.860  0.020  1.020
 91P  O11  H1    single    0.850  0.020  0.980
 91P  O15  H2    single    0.850  0.020  0.980
 91P  O19  H3    single    0.850  0.020  0.980
 91P  O27  H271  single    0.850  0.020  0.980
 91P  O29  H291  single    0.850  0.020  0.980
 91P  O39  H391  single    0.850  0.020  0.980
 91P  O41  H411  single    0.850  0.020  0.980

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
 91P  H222  C22  H221  107.36  3.000
 91P  H222  C22  O21   111.14  3.000
 91P  H221  C22  O21   105.61  3.000
 91P  H222  C22  C23   110.10  3.000
 91P  H221  C22  C23   111.66  3.000
 91P  O21   C22  C23   110.84  3.000
 91P  H261  C26  O27   111.45  3.000
 91P  H261  C26  C25   109.10  3.000
 91P  O27   C26  C25   109.84  3.000
 91P  H261  C26  C28   107.84  3.000
 91P  O27   C26  C28   116.80  3.000
 91P  C25   C26  C28   101.18  3.000
 91P  H281  C28  O29   111.71  3.000
 91P  H281  C28  C23   111.54  3.000
 91P  O29   C28  C23   112.19  3.000
 91P  H281  C28  C26   112.06  3.000
 91P  O29   C28  C26   108.10  3.000
 91P  C23   C28  C26   100.72  3.000
 91P  H031  C03  N04   126.06  3.000
 91P  H031  C03  N02   123.90  3.000
 91P  N04   C03  N02   110.02  3.000
 91P  H051  C05  O06   111.74  3.000
 91P  H051  C05  N04   106.41  3.000
 91P  O06   C05  N04   107.48  3.000
 91P  H051  C05  C40   111.15  3.000
 91P  O06   C05  C40   107.51  3.000
 91P  N04   C05  C40   112.55  3.000
 91P  H071  C07  O06   107.90  3.000
 91P  H071  C07  C38   110.40  3.000
 91P  O06   C07  C38   105.26  3.000
 91P  H071  C07  C08   105.57  3.000
 91P  C38   C07  C08   116.34  3.000
 91P  O06   C07  C08   111.17  3.000
 91P  H081  C08  H082  108.46  3.000
 91P  H081  C08  O09   110.26  3.000
 91P  H082  C08  O09   110.08  3.000
 91P  H081  C08  C07   109.64  3.000
 91P  H082  C08  C07   108.99  3.000
 91P  O09   C08  C07   109.38  3.000
 91P  H231  C23  O24   108.46  3.000
 91P  H231  C23  C28   110.74  3.000
 91P  O24   C23  C28   106.20  3.000
 91P  H231  C23  C22   109.51  3.000
 91P  C28   C23  C22   114.24  3.000
 91P  O24   C23  C22   107.44  3.000
 91P  H251  C25  O24   111.14  3.000
 91P  H251  C25  N30   106.83  3.000
 91P  O24   C25  N30   109.48  3.000
 91P  H251  C25  C26   110.26  3.000
 91P  O24   C25  C26   104.77  3.000
 91P  N30   C25  C26   114.43  3.000
 91P  H311  C31  N30   117.24  3.000
 91P  H311  C31  C32   121.07  3.000
 91P  N30   C31  C32   121.69  3.000
 91P  H321  C32  C33   122.36  3.000
 91P  H321  C32  C31   121.28  3.000
 91P  C33   C32  C31   116.36  3.000
 91P  N37   C33  N34   118.36  3.000
 91P  N34   C33  C32   122.17  3.000
 91P  N37   C33  C32   119.47  3.000
 91P  O36   C35  N34   122.67  3.000
 91P  O36   C35  N30   119.54  3.000
 91P  N34   C35  N30   117.79  3.000
 91P  H381  C38  O39   112.04  3.000
 91P  H381  C38  C40   111.59  3.000
 91P  O39   C38  C40   107.47  3.000
 91P  H381  C38  C07   111.91  3.000
 91P  O39   C38  C07   111.24  3.000
 91P  C40   C38  C07   102.10  3.000
 91P  H401  C40  O41   111.39  3.000
 91P  H401  C40  C38   108.20  3.000
 91P  O41   C40  C38   113.01  3.000
 91P  H401  C40  C05   108.13  3.000
 91P  C38   C40  C05   101.37  3.000
 91P  O41   C40  C05   114.12  3.000
 91P  N48   C42  N04   125.94  3.000
 91P  N04   C42  C43   106.37  3.000
 91P  N48   C42  C43   127.68  3.000
 91P  N02   C43  C44   132.36  3.000
 91P  N02   C43  C42   107.50  3.000
 91P  C44   C43  C42   120.08  3.000
 91P  O45   C44  N46   122.09  3.000
 91P  N46   C44  C43   109.68  3.000
 91P  O45   C44  C43   128.23  3.000
 91P  N49   C47  N48   119.59  3.000
 91P  N48   C47  N46   122.80  3.000
 91P  N49   C47  N46   117.60  3.000
 91P  C43   N02  C03   107.95  3.000
 91P  C03   N02  C01   125.31  3.000
 91P  C43   N02  C01   126.74  3.000
 91P  C42   N04  C05   125.68  3.000
 91P  C05   N04  C03   126.16  3.000
 91P  C42   N04  C03   108.16  3.000
 91P  C35   N30  C31   120.61  3.000
 91P  C31   N30  C25   120.11  3.000
 91P  C35   N30  C25   119.23  3.000
 91P  C35   N34  C33   121.38  3.000
 91P  H372  N37  H371  118.18  3.000
 91P  H372  N37  C33   121.57  3.000
 91P  H371  N37  C33   120.23  3.000
 91P  H461  N46  C47   118.57  3.000
 91P  H461  N46  C44   115.18  3.000
 91P  C47   N46  C44   126.25  3.000
 91P  C47   N48  C42   113.45  3.000
 91P  C07   O06  C05   111.28  3.000
 91P  P10   O09  C08   122.34  3.000
 91P  H1    O11  P10   115.19  3.000
 91P  P14   O13  P10   132.14  3.000
 91P  H2    O15  P14   115.14  3.000
 91P  P18   O17  P14   128.75  3.000
 91P  H3    O19  P18   114.97  3.000
 91P  P18   O21  C22   122.54  3.000
 91P  C25   O24  C23   110.49  3.000
 91P  H271  O27  C26   108.86  3.000
 91P  H291  O29  C28   108.56  3.000
 91P  H391  O39  C38   108.69  3.000
 91P  H411  O41  C40   108.68  3.000
 91P  O13   P10  O12   109.83  3.000
 91P  O13   P10  O11   106.15  3.000
 91P  O12   P10  O11   119.07  3.000
 91P  O13   P10  O09   103.94  3.000
 91P  O11   P10  O09    97.83  3.000
 91P  O12   P10  O09   118.25  3.000
 91P  O17   P14  O16   116.27  3.000
 91P  O16   P14  O15   119.11  3.000
 91P  O17   P14  O15   101.00  3.000
 91P  O15   P14  O13   101.64  3.000
 91P  O16   P14  O13   115.31  3.000
 91P  O17   P14  O13   100.69  3.000
 91P  O21   P18  O20   118.52  3.000
 91P  O20   P18  O19   119.31  3.000
 91P  O21   P18  O19    98.02  3.000
 91P  O19   P18  O17   105.18  3.000
 91P  O20   P18  O17   109.23  3.000
 91P  O21   P18  O17   104.87  3.000
 91P  H492  N49  H491  117.44  3.000
 91P  H492  N49  C47   122.38  3.000
 91P  H491  N49  C47   118.53  3.000
 91P  H012  C01  H013  109.89  3.000
 91P  H012  C01  H011  109.66  3.000
 91P  H013  C01  H011  109.51  3.000
 91P  H012  C01  N02   109.76  3.000
 91P  H013  C01  N02   109.47  3.000
 91P  H011  C01  N02   108.52  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
 91P  CONST_01  C42   C43  N02  C03     0.00   0.0  0
 91P  CONST_02  C43   C42  N04  C03     0.00   0.0  0
 91P  CONST_03  N02   C03  N04  C42     0.00   0.0  0
 91P  CONST_04  N04   C03  N02  C43     0.00   0.0  0
 91P  CONST_05  N04   C42  C43  N02     0.00   0.0  0
 91P  CONST_06  C43   C42  N04  C05   180.00   0.0  0
 91P  CONST_07  N48   C42  N04  C05     0.00   0.0  0
 91P  CONST_08  N02   C03  N04  C05   180.00   0.0  0
 91P  CONST_09  N34   C35  N30  C25   180.00   0.0  0
 91P  CONST_10  N34   C35  N30  C31     0.00   0.0  0
 91P  CONST_11  C35   N34  C33  C32     0.00   0.0  0
 91P  CONST_12  N30   C35  N34  C33     0.00   0.0  0
 91P  CONST_13  N46   C47  N48  C42     0.00   0.0  0
 91P  CONST_14  C47   N46  C44  C43     0.00   0.0  0
 91P  CONST_15  N48   C47  N46  C44     0.00   0.0  0
 91P  CONST_16  C44   C43  N02  C01     0.00   0.0  0
 91P  CONST_17  C42   C43  N02  C01   180.00   0.0  0
 91P  CONST_18  N04   C03  N02  C01   180.00   0.0  0
 91P  CONST_19  O36   C35  N30  C25     0.00   0.0  0
 91P  CONST_20  O36   C35  N30  C31   180.00   0.0  0
 91P  CONST_21  O36   C35  N34  C33   180.00   0.0  0
 91P  CONST_22  N37   C33  N34  C35   180.00   0.0  0
 91P  CONST_23  N49   C47  N48  C42   180.00   0.0  0
 91P  CONST_24  N49   C47  N46  C44   180.00   0.0  0
 91P  CONST_25  O45   C44  N46  C47   180.00   0.0  0
 91P  CONST_26  H031  C03  N04  C05     0.00   0.0  0
 91P  CONST_27  H031  C03  N04  C42   180.00   0.0  0
 91P  CONST_28  H031  C03  N02  C43   180.00   0.0  0
 91P  CONST_29  H461  N46  C44  C43   180.00   0.0  0
 91P  CONST_30  H461  N46  C47  N48   180.00   0.0  0
 91P  CONST_31  H371  N37  C33  C32   180.00   0.0  0
 91P  CONST_32  H372  N37  C33  C32     0.00   0.0  0
 91P  CONST_33  H371  N37  C33  N34     0.00   0.0  0
 91P  CONST_34  H372  N37  C33  N34   180.00   0.0  0
 91P  CONST_35  H491  N49  C47  N46   180.00   0.0  0
 91P  CONST_36  H492  N49  C47  N46     0.00   0.0  0
 91P  CONST_37  H491  N49  C47  N48     0.00   0.0  0
 91P  CONST_38  H492  N49  C47  N48   180.00   0.0  0
 91P  CONST_39  H461  N46  C47  N49     0.00   0.0  0
 91P  CONST_40  H461  N46  C44  O45     0.00   0.0  0
 91P  Var_01    H311  C31  N30  C25    -3.82  30.0  1
 91P  Var_02    H311  C31  C32  C33  -179.64  30.0  1
 91P  Var_03    H311  C31  N30  C35   179.02  30.0  1
 91P  Var_04    H321  C32  C31  N30   179.53  30.0  1
 91P  Var_05    H321  C32  C33  N34  -178.74  30.0  1
 91P  Var_06    H011  C01  N02  C03     2.11  30.0  2
 91P  Var_07    H013  C01  N02  C03   121.59  30.0  2
 91P  Var_08    H012  C01  N02  C03  -117.72  30.0  2
 91P  Var_09    H011  C01  N02  C43  -178.12  30.0  2
 91P  Var_10    H013  C01  N02  C43   -58.64  30.0  2
 91P  Var_11    H012  C01  N02  C43    62.05  30.0  2
 91P  Var_12    H321  C32  C33  N37     0.58  30.0  1
 91P  Var_13    P10   O09  C08  C07   168.00  30.0  2
 91P  Var_14    P18   O21  C22  C23   -84.41  30.0  3
 91P  Var_15    O17   P18  O21  C22   -66.38  30.0  3
 91P  Var_16    O20   P18  O21  C22    55.77  30.0  3
 91P  Var_17    O19   P18  O21  C22  -174.50  30.0  3
 91P  Var_18    O12   P10  O09  C08   -54.63  30.0  3
 91P  Var_19    O11   P10  O09  C08   176.26  30.0  3
 91P  Var_20    O13   P10  O09  C08    67.39  30.0  3
 91P  Var_21    P14   O13  P10  O09    76.15  30.0  3
 91P  Var_22    P14   O13  P10  O11   -26.45  30.0  3
 91P  Var_23    P14   O13  P10  O12  -156.40  30.0  3
 91P  Var_24    P18   O17  P14  O13   159.85  30.0  1
 91P  Var_25    P10   O13  P14  O15  -164.89  30.0  2
 91P  Var_26    P18   O17  P14  O15   -95.92  30.0  1
 91P  Var_27    P10   O13  P14  O16    64.81  30.0  2
 91P  Var_28    P18   O17  P14  O16    34.51  30.0  1
 91P  Var_29    P10   O13  P14  O17   -61.18  30.0  2
 91P  Var_30    P14   O17  P18  O19    38.69  30.0  1
 91P  Var_31    P14   O17  P18  O20   167.88  30.0  1
 91P  Var_32    P14   O17  P18  O21   -64.12  30.0  1
 91P  Var_33    H082  C08  O09  P10   -72.27  30.0  3
 91P  Var_34    H081  C08  O09  P10    47.35  30.0  3
 91P  Var_35    H221  C22  O21  P18   154.50  30.0  1
 91P  Var_36    H222  C22  O21  P18    38.38  30.0  1

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
 91P  chir_01  C26  C25  O27  C28  positiv
 91P  chir_02  C28  O29  C23  C26  positiv
 91P  chir_03  C05  N04  O06  C40  positiv
 91P  chir_04  C07  O06  C38  C08  negativ
 91P  chir_05  C23  O24  C28  C22  negativ
 91P  chir_06  C25  O24  N30  C26  negativ
 91P  chir_07  C38  C40  C07  O39  negativ
 91P  chir_08  C40  O41  C05  C38  negativ
 91P  chir_09  P10  O12  O11  O13  both
 91P  chir_10  P18  O21  O20  O19  both

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
 91P  plan-1  C25   0.020
 91P  plan-1  C31   0.020
 91P  plan-1  C32   0.020
 91P  plan-1  C33   0.020
 91P  plan-1  C35   0.020
 91P  plan-1  N30   0.020
 91P  plan-1  N34   0.020
 91P  plan-1  N37   0.020
 91P  plan-1  O36   0.020
 91P  plan-1  H371  0.020
 91P  plan-1  H372  0.020
 91P  plan-2  C03   0.020
 91P  plan-2  C05   0.020
 91P  plan-2  C42   0.020
 91P  plan-2  C43   0.020
 91P  plan-2  C44   0.020
 91P  plan-2  C47   0.020
 91P  plan-2  N02   0.020
 91P  plan-2  N04   0.020
 91P  plan-2  N46   0.020
 91P  plan-2  N48   0.020
 91P  plan-2  O45   0.020
 91P  plan-2  H031  0.020
 91P  plan-2  H461  0.020
 91P  plan-2  H491  0.020
 91P  plan-2  H492  0.020
 91P  plan-2  N49   0.020
 91P  plan-2  C01   0.020

