# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 28 16:38:47 2022
#   Inital geometry file: a 220 line input string
#   Ligand name: (2S,3R,4R,5R)-5-({[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-2,4-dihydroxytetrahydrofuran-3-yl tetradecanoate (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCC(=O)O[C@H]1[C@@H](O)O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)[C@H]1O
#
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
 OMR  OMR  '(2S,3R,4R,5R)-5-({[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-2,4-dihydroxytetrahydrofuran-3-yl tetradecanoate (non-preferred name)'  ligand  98  51  .  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_OMR
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
 OMR  O3   O  OH1    0  -0.628  8.7195   -6.1820  13.8351
 OMR  O14  O  O      0  -0.674  3.1007   -7.0234  16.9078
 OMR  P    P  P      0   1.330  3.5420   -5.8358  17.7310
 OMR  O13  O  OP    -1  -0.849  2.5244   -4.9681  18.3892
 OMR  O6   O  O2     0  -0.667  4.6170   -6.4260  18.8077
 OMR  P1   P  P      0   1.310  5.2629   -5.7751  20.1806
 OMR  O12  O  O      0  -0.790  6.4672   -6.6152  20.4674
 OMR  O11  O  OP    -1  -0.938  5.3339   -4.2887  20.0977
 OMR  O7   O  O2     0  -0.619  4.0708   -6.1086  21.2634
 OMR  C21  C  CH2    0  -0.208  3.6260   -7.4361  21.4395
 OMR  C22  C  CH1    0  -0.001  3.8108   -7.8579  22.8910
 OMR  C23  C  CH1    0  -0.050  5.2619   -8.0872  23.2945
 OMR  O9   O  OH1    0  -0.692  5.3684   -7.8811  24.6825
 OMR  C24  C  CH1    0  -0.025  5.4378   -9.5588  22.9368
 OMR  O10  O  OH1    0  -0.679  6.5246  -10.1206  23.6044
 OMR  C25  C  CH1    0   0.162  4.0761  -10.1221  23.3624
 OMR  N    N  NR5    0  -0.419  3.6936  -11.3310  22.6757
 OMR  C27  C  CR5    0   0.435  3.4663  -12.5526  23.2444
 OMR  N4   N  N      0  -0.509  3.5641  -12.8979  24.5259
 OMR  C30  C  C1     0   0.047  3.2726  -14.1735  24.7120
 OMR  N3   N  N      0  -0.438  2.9153  -15.0815  23.8080
 OMR  C29  C  C      0   0.342  2.8210  -14.7191  22.5236
 OMR  N2   N  NH2    0  -0.761  2.4633  -15.6266  21.6140
 OMR  C28  C  CR5    0   0.030  3.1089  -13.3818  22.1931
 OMR  N1   N  N      0  -0.408  3.1067  -12.6925  21.0072
 OMR  C26  C  CR15   0   0.018  3.4584  -11.4853  21.3348
 OMR  O8   O  O2     0  -0.458  3.1456   -9.1135  23.0815
 OMR  C20  C  CH2    0  -0.232  4.5550   -4.9822  15.4187
 OMR  C19  C  CH1    0   0.019  5.6400   -5.8721  14.8486
 OMR  C    C  CH1    0  -0.064  5.8187   -7.2467  15.4983
 OMR  O    O  OH1    0  -0.705  4.8089   -8.1656  15.2692
 OMR  O4   O  O2     0  -0.549  6.9265   -5.2928  15.0072
 OMR  C18  C  CH1    0   0.224  7.9212   -6.2992  14.9574
 OMR  C1   C  CH1    0   0.046  7.1722   -7.6463  14.9402
 OMR  O1   O  O2     0  -0.459  6.9816   -8.0992  13.6079
 OMR  C2   C  C      0   0.588  7.8775   -8.9178  13.0583
 OMR  O2   O  O      0  -0.291  8.8092   -9.3942  13.6549
 OMR  C3   C  CH2    0  -0.581  7.5708   -9.1523  11.6050
 OMR  C4   C  CH2    0  -0.456  7.8257   -7.9039  10.7550
 OMR  C5   C  CH2    0  -0.429  7.5371   -8.1602   9.2812
 OMR  C6   C  CH2    0  -0.435  7.8359   -6.9651   8.3807
 OMR  C7   C  CH2    0  -0.441  6.9447   -5.7535   8.6389
 OMR  C8   C  CH2    0  -0.443  7.2719   -4.5463   7.7639
 OMR  C9   C  CH2    0  -0.422  7.0030   -4.7522   6.2756
 OMR  C10  C  CH2    0  -0.444  7.1801   -3.4851   5.4429
 OMR  C11  C  CH2    0  -0.426  8.6125   -2.9625   5.4163
 OMR  C12  C  CH2    0  -0.428  8.8206   -1.7676   4.4882
 OMR  C13  C  CH2    0  -0.396  7.9695   -0.5405   4.8111
 OMR  C14  C  CH2    0  -0.416  8.1673    0.0091   6.2195
 OMR  C15  C  CH3    0  -0.656  7.3693    1.2819   6.4649
 OMR  H1   H  HOH1   0   0.452  9.3827   -5.5008  13.9890
 OMR  H4   H  HCH2   0   0.263  2.5618   -7.4881  21.1902
 OMR  H5   H  HCH2   0   0.224  4.1399   -8.1427  20.7785
 OMR  H6   H  HCH1   0   0.227  3.3468   -7.1128  23.5447
 OMR  H7   H  HCH1   0   0.278  5.9492   -7.4479  22.7313
 OMR  H8   H  HOH1   0   0.450  6.2472   -8.1567  24.9642
 OMR  H9   H  HCH1   0   0.302  5.5454   -9.6447  21.8462
 OMR  H10  H  HOH1   0   0.454  6.7053  -10.9931  23.2407
 OMR  H11  H  HCH1   0   0.266  4.0943  -10.3730  24.4285
 OMR  H12  H  H      0   0.257  3.3264  -14.5315  25.7348
 OMR  H13  H  HNH2   0   0.395  2.2616  -16.5718  21.8916
 OMR  H14  H  HNH2   0   0.403  2.3803  -15.3851  20.6422
 OMR  H15  H  HCR5   0   0.326  3.5563  -10.6606  20.6440
 OMR  H16  H  HCH2   0   0.285  4.6877   -3.9689  15.0294
 OMR  H17  H  HCH2   0   0.261  3.5992   -5.3407  15.0266
 OMR  H18  H  HCH1   0   0.236  5.3960   -5.9923  13.7818
 OMR  H19  H  HCH1   0   0.254  5.9881   -7.0816  16.5728
 OMR  H20  H  HOH1   0   0.427  4.0717   -7.8660  15.8569
 OMR  H21  H  HCH1   0   0.183  8.5172   -6.2152  15.8737
 OMR  H22  H  HCH1   0   0.207  7.6799   -8.4052  15.5369
 OMR  H23  H  HCH2   0   0.261  6.5250   -9.4531  11.4984
 OMR  H24  H  HCH2   0   0.309  8.1894   -9.9785  11.2526
 OMR  H25  H  HCH2   0   0.271  8.8670   -7.5883  10.8711
 OMR  H26  H  HCH2   0   0.230  7.2086   -7.0822  11.1229
 OMR  H27  H  HCH2   0   0.228  6.4884   -8.4540   9.1632
 OMR  H28  H  HCH2   0   0.168  8.1317   -9.0158   8.9466
 OMR  H29  H  HCH2   0   0.280  7.7327   -7.2814   7.3395
 OMR  H30  H  HCH2   0   0.222  8.8852   -6.6738   8.5045
 OMR  H31  H  HCH2   0   0.223  7.0317   -5.4513   9.6860
 OMR  H32  H  HCH2   0   0.192  5.8963   -6.0377   8.4931
 OMR  H33  H  HCH2   0   0.229  8.3196   -4.2717   7.9212
 OMR  H34  H  HCH2   0   0.200  6.6822   -3.6899   8.1086
 OMR  H35  H  HCH2   0   0.193  5.9787   -5.1194   6.1519
 OMR  H36  H  HCH2   0   0.226  7.6547   -5.5360   5.8772
 OMR  H37  H  HCH2   0   0.246  6.5081   -2.7120   5.8304
 OMR  H38  H  HCH2   0   0.204  6.8545   -3.6808   4.4157
 OMR  H39  H  HCH2   0   0.208  8.9298   -2.6971   6.4283
 OMR  H40  H  HCH2   0   0.222  9.2796   -3.7720   5.1009
 OMR  H41  H  HCH2   0   0.190  9.8772   -1.4819   4.5134
 OMR  H42  H  HCH2   0   0.232  8.6167   -2.0768   3.4580
 OMR  H43  H  HCH2   0   0.214  8.2049    0.2461   4.0869
 OMR  H44  H  HCH2   0   0.197  6.9092   -0.7693   4.6627
 OMR  H45  H  HCH2   0   0.211  7.8764   -0.7446   6.9567
 OMR  H46  H  HCH2   0   0.179  9.2318    0.2014   6.3888
 OMR  H47  H  HCH3   0   0.215  7.5142    1.6596   7.4777
 OMR  H48  H  HCH3   0   0.236  7.6634    2.0727   5.7724
 OMR  H49  H  HCH3   0   0.227  6.3004    1.1070   6.3281
 OMR  O5   O  O2     0  -0.626  4.5488   -4.8993  16.8297

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
 OMR  C11  C10  single    1.525  0.020  1.525
 OMR  C11  C12  single    1.527  0.020  1.527
 OMR  C10  C9   single    1.527  0.020  1.527
 OMR  C12  C13  single    1.528  0.020  1.528
 OMR  C9   C8   single    1.526  0.020  1.526
 OMR  C14  C13  single    1.525  0.020  1.525
 OMR  C14  C15  single    1.522  0.020  1.522
 OMR  C8   C7   single    1.526  0.020  1.526
 OMR  C7   C6   single    1.526  0.020  1.526
 OMR  C5   C6   single    1.526  0.020  1.526
 OMR  C5   C4   single    1.524  0.020  1.524
 OMR  C3   C4   single    1.532  0.020  1.532
 OMR  C3   C2   single    1.504  0.020  1.504
 OMR  O2   C2   double    1.205  0.020  1.205
 OMR  C2   O1   single    1.332  0.020  1.332
 OMR  O1   C1   single    1.420  0.020  1.420
 OMR  O3   C18  single    1.382  0.020  1.382
 OMR  C1   C18  single    1.541  0.020  1.541
 OMR  C1   C    single    1.518  0.020  1.518
 OMR  C18  O4   single    1.416  0.020  1.416
 OMR  O    C    single    1.384  0.020  1.384
 OMR  C    C19  single    1.531  0.020  1.531
 OMR  O4   C19  single    1.420  0.020  1.420
 OMR  C19  C20  single    1.515  0.020  1.515
 OMR  C20  O5   single    1.413  0.020  1.413
 OMR  O5   P    single    1.644  0.020  1.644
 OMR  O12  P1   deloc     1.496  0.020  1.496
 OMR  O6   P    single    1.632  0.020  1.632
 OMR  O6   P1   single    1.651  0.020  1.651
 OMR  O14  P    deloc     1.511  0.020  1.511
 OMR  O11  P1   deloc     1.490  0.020  1.490
 OMR  P    O13  deloc     1.491  0.020  1.491
 OMR  P1   O7   single    1.645  0.020  1.645
 OMR  O7   C21  single    1.411  0.020  1.411
 OMR  C21  C22  single    1.523  0.020  1.523
 OMR  C26  N1   aromatic  1.299  0.020  1.299
 OMR  C26  N    aromatic  1.370  0.020  1.370
 OMR  N1   C28  aromatic  1.372  0.020  1.372
 OMR  C22  C23  single    1.524  0.020  1.524
 OMR  C22  O8   single    1.434  0.020  1.434
 OMR  C23  C24  single    1.525  0.020  1.525
 OMR  C23  O9   single    1.407  0.020  1.407
 OMR  O8   C25  single    1.401  0.020  1.401
 OMR  C24  C25  single    1.534  0.020  1.534
 OMR  C24  O10  single    1.394  0.020  1.394
 OMR  N    C25  single    1.442  0.020  1.442
 OMR  N    C27  aromatic  1.367  0.020  1.367
 OMR  C28  C27  aromatic  1.386  0.020  1.386
 OMR  C28  C29  aromatic  1.407  0.020  1.407
 OMR  N2   C29  single    1.334  0.020  1.334
 OMR  C27  N4   aromatic  1.331  0.020  1.331
 OMR  C29  N3   aromatic  1.338  0.020  1.338
 OMR  N4   C30  aromatic  1.322  0.020  1.322
 OMR  N3   C30  aromatic  1.330  0.020  1.330
 OMR  O3   H1   single    0.850  0.020  0.980
 OMR  C21  H4   single    0.970  0.020  1.090
 OMR  C21  H5   single    0.970  0.020  1.090
 OMR  C22  H6   single    0.970  0.020  1.090
 OMR  C23  H7   single    0.970  0.020  1.090
 OMR  O9   H8   single    0.850  0.020  0.980
 OMR  C24  H9   single    0.970  0.020  1.090
 OMR  O10  H10  single    0.850  0.020  0.980
 OMR  C25  H11  single    0.970  0.020  1.090
 OMR  C30  H12  single    0.930  0.020  1.080
 OMR  N2   H13  single    0.860  0.020  1.020
 OMR  N2   H14  single    0.860  0.020  1.020
 OMR  C26  H15  single    0.930  0.020  1.080
 OMR  C20  H16  single    0.970  0.020  1.090
 OMR  C20  H17  single    0.970  0.020  1.090
 OMR  C19  H18  single    0.970  0.020  1.090
 OMR  C    H19  single    0.970  0.020  1.090
 OMR  O    H20  single    0.850  0.020  0.980
 OMR  C18  H21  single    0.970  0.020  1.090
 OMR  C1   H22  single    0.970  0.020  1.090
 OMR  C3   H23  single    0.970  0.020  1.090
 OMR  C3   H24  single    0.970  0.020  1.090
 OMR  C4   H25  single    0.970  0.020  1.090
 OMR  C4   H26  single    0.970  0.020  1.090
 OMR  C5   H27  single    0.970  0.020  1.090
 OMR  C5   H28  single    0.970  0.020  1.090
 OMR  C6   H29  single    0.970  0.020  1.090
 OMR  C6   H30  single    0.970  0.020  1.090
 OMR  C7   H31  single    0.970  0.020  1.090
 OMR  C7   H32  single    0.970  0.020  1.090
 OMR  C8   H33  single    0.970  0.020  1.090
 OMR  C8   H34  single    0.970  0.020  1.090
 OMR  C9   H35  single    0.970  0.020  1.090
 OMR  C9   H36  single    0.970  0.020  1.090
 OMR  C10  H37  single    0.970  0.020  1.090
 OMR  C10  H38  single    0.970  0.020  1.090
 OMR  C11  H39  single    0.970  0.020  1.090
 OMR  C11  H40  single    0.970  0.020  1.090
 OMR  C12  H41  single    0.970  0.020  1.090
 OMR  C12  H42  single    0.970  0.020  1.090
 OMR  C13  H43  single    0.970  0.020  1.090
 OMR  C13  H44  single    0.970  0.020  1.090
 OMR  C14  H45  single    0.970  0.020  1.090
 OMR  C14  H46  single    0.970  0.020  1.090
 OMR  C15  H47  single    0.970  0.020  1.090
 OMR  C15  H48  single    0.970  0.020  1.090
 OMR  C15  H49  single    0.970  0.020  1.090

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
 OMR  H1   O3   C18  109.14  3.000
 OMR  O5   P    O6    99.46  3.000
 OMR  O6   P    O13  111.65  3.000
 OMR  O5   P    O13  109.19  3.000
 OMR  O13  P    O14  119.91  3.000
 OMR  O6   P    O14  105.52  3.000
 OMR  O5   P    O14  109.14  3.000
 OMR  P1   O6   P    131.58  3.000
 OMR  O7   P1   O11  105.87  3.000
 OMR  O7   P1   O12  110.08  3.000
 OMR  O11  P1   O12  122.16  3.000
 OMR  O7   P1   O6   100.60  3.000
 OMR  O11  P1   O6   111.45  3.000
 OMR  O12  P1   O6   104.65  3.000
 OMR  C21  O7   P1   120.09  3.000
 OMR  H5   C21  H4   106.74  3.000
 OMR  H5   C21  C22  109.85  3.000
 OMR  H4   C21  C22  108.78  3.000
 OMR  H5   C21  O7   112.56  3.000
 OMR  H4   C21  O7   108.84  3.000
 OMR  C22  C21  O7   109.96  3.000
 OMR  H6   C22  O8   108.67  3.000
 OMR  H6   C22  C23  110.36  3.000
 OMR  O8   C22  C23  105.96  3.000
 OMR  H6   C22  C21  109.23  3.000
 OMR  O8   C22  C21  108.24  3.000
 OMR  C23  C22  C21  114.19  3.000
 OMR  H7   C23  C24  111.75  3.000
 OMR  H7   C23  O9   111.99  3.000
 OMR  C24  C23  O9   111.35  3.000
 OMR  H7   C23  C22  111.95  3.000
 OMR  O9   C23  C22  108.14  3.000
 OMR  C24  C23  C22  101.13  3.000
 OMR  H8   O9   C23  108.40  3.000
 OMR  H9   C24  C25  109.48  3.000
 OMR  H9   C24  O10  111.56  3.000
 OMR  C25  C24  O10  114.29  3.000
 OMR  H9   C24  C23  108.63  3.000
 OMR  O10  C24  C23  111.51  3.000
 OMR  C25  C24  C23  100.78  3.000
 OMR  H10  O10  C24  109.32  3.000
 OMR  H11  C25  O8   111.79  3.000
 OMR  H11  C25  N    106.02  3.000
 OMR  O8   C25  N    109.39  3.000
 OMR  H11  C25  C24  109.84  3.000
 OMR  N    C25  C24  114.28  3.000
 OMR  O8   C25  C24  105.64  3.000
 OMR  C26  N    C27  106.15  3.000
 OMR  C27  N    C25  126.54  3.000
 OMR  C26  N    C25  127.30  3.000
 OMR  C28  C27  N4   126.46  3.000
 OMR  N4   C27  N    128.35  3.000
 OMR  C28  C27  N    105.19  3.000
 OMR  C30  N4   C27  111.70  3.000
 OMR  H12  C30  N3   115.39  3.000
 OMR  H12  C30  N4   116.12  3.000
 OMR  N3   C30  N4   128.49  3.000
 OMR  C29  N3   C30  119.11  3.000
 OMR  C28  C29  N2   122.78  3.000
 OMR  N2   C29  N3   119.30  3.000
 OMR  C28  C29  N3   117.93  3.000
 OMR  H14  N2   H13  118.45  3.000
 OMR  H14  N2   C29  121.21  3.000
 OMR  H13  N2   C29  120.34  3.000
 OMR  N1   C28  C29  132.86  3.000
 OMR  C29  C28  C27  116.31  3.000
 OMR  N1   C28  C27  110.83  3.000
 OMR  C26  N1   C28  104.39  3.000
 OMR  H15  C26  N1   124.93  3.000
 OMR  H15  C26  N    121.62  3.000
 OMR  N1   C26  N    113.44  3.000
 OMR  C25  O8   C22  110.44  3.000
 OMR  H17  C20  H16  106.39  3.000
 OMR  H17  C20  C19  107.37  3.000
 OMR  H16  C20  C19  108.88  3.000
 OMR  H17  C20  O5   111.92  3.000
 OMR  H16  C20  O5   107.55  3.000
 OMR  C19  C20  O5   114.41  3.000
 OMR  H18  C19  O4   110.70  3.000
 OMR  H18  C19  C    109.82  3.000
 OMR  O4   C19  C    102.31  3.000
 OMR  H18  C19  C20  105.67  3.000
 OMR  O4   C19  C20  111.55  3.000
 OMR  C    C19  C20  116.84  3.000
 OMR  H19  C    C1   105.15  3.000
 OMR  H19  C    O    111.93  3.000
 OMR  C1   C    O    114.51  3.000
 OMR  H19  C    C19  107.32  3.000
 OMR  O    C    C19  116.14  3.000
 OMR  C1   C    C19  100.64  3.000
 OMR  H20  O    C    104.14  3.000
 OMR  C18  O4   C19  110.03  3.000
 OMR  H21  C18  C1   109.91  3.000
 OMR  H21  C18  O4   107.34  3.000
 OMR  C1   C18  O4   106.28  3.000
 OMR  H21  C18  O3   110.99  3.000
 OMR  O4   C18  O3   111.96  3.000
 OMR  C1   C18  O3   110.22  3.000
 OMR  H22  C1   O1   110.72  3.000
 OMR  H22  C1   C18  112.07  3.000
 OMR  O1   C1   C18  110.76  3.000
 OMR  H22  C1   C    113.40  3.000
 OMR  C18  C1   C    101.48  3.000
 OMR  O1   C1   C    108.02  3.000
 OMR  C2   O1   C1   119.52  3.000
 OMR  C3   C2   O2   125.08  3.000
 OMR  O2   C2   O1   123.97  3.000
 OMR  C3   C2   O1   110.95  3.000
 OMR  H24  C3   H23  107.62  3.000
 OMR  H24  C3   C4   110.11  3.000
 OMR  H23  C3   C4   109.22  3.000
 OMR  H24  C3   C2   108.35  3.000
 OMR  H23  C3   C2   109.40  3.000
 OMR  C4   C3   C2   112.04  3.000
 OMR  H26  C4   H25  106.57  3.000
 OMR  H26  C4   C5   110.22  3.000
 OMR  H25  C4   C5   109.36  3.000
 OMR  H26  C4   C3   109.42  3.000
 OMR  H25  C4   C3   109.55  3.000
 OMR  C5   C4   C3   111.60  3.000
 OMR  H28  C5   H27  106.11  3.000
 OMR  H28  C5   C6   109.00  3.000
 OMR  H27  C5   C6   109.51  3.000
 OMR  H28  C5   C4   108.93  3.000
 OMR  H27  C5   C4   109.31  3.000
 OMR  C6   C5   C4   113.70  3.000
 OMR  H30  C6   H29  105.96  3.000
 OMR  H30  C6   C7   109.21  3.000
 OMR  H29  C6   C7   109.62  3.000
 OMR  H30  C6   C5   109.21  3.000
 OMR  H29  C6   C5   108.48  3.000
 OMR  C7   C6   C5   114.06  3.000
 OMR  H32  C7   H31  105.97  3.000
 OMR  H32  C7   C8   109.50  3.000
 OMR  H31  C7   C8   108.26  3.000
 OMR  H32  C7   C6   109.29  3.000
 OMR  H31  C7   C6   109.57  3.000
 OMR  C8   C7   C6   113.94  3.000
 OMR  H34  C8   H33  105.90  3.000
 OMR  H34  C8   C9   108.51  3.000
 OMR  H33  C8   C9   110.04  3.000
 OMR  H34  C8   C7   108.82  3.000
 OMR  H33  C8   C7   108.74  3.000
 OMR  C9   C8   C7   114.48  3.000
 OMR  H36  C9   H35  106.01  3.000
 OMR  H36  C9   C10  109.08  3.000
 OMR  H35  C9   C10  108.98  3.000
 OMR  H36  C9   C8   110.28  3.000
 OMR  H35  C9   C8   108.67  3.000
 OMR  C10  C9   C8   113.54  3.000
 OMR  H38  C10  H37  105.99  3.000
 OMR  H38  C10  C11  108.92  3.000
 OMR  H37  C10  C11  109.91  3.000
 OMR  H38  C10  C9   109.19  3.000
 OMR  H37  C10  C9   108.77  3.000
 OMR  C11  C10  C9   113.77  3.000
 OMR  H40  C11  H39  105.62  3.000
 OMR  H40  C11  C12  108.68  3.000
 OMR  H39  C11  C12  109.46  3.000
 OMR  H40  C11  C10  108.89  3.000
 OMR  H39  C11  C10  109.86  3.000
 OMR  C12  C11  C10  114.00  3.000
 OMR  H42  C12  H41  105.97  3.000
 OMR  H42  C12  C13  108.78  3.000
 OMR  H41  C12  C13  108.85  3.000
 OMR  H42  C12  C11  109.00  3.000
 OMR  H41  C12  C11  108.77  3.000
 OMR  C13  C12  C11  115.09  3.000
 OMR  H44  C13  H43  105.59  3.000
 OMR  H44  C13  C14  109.04  3.000
 OMR  H43  C13  C14  108.91  3.000
 OMR  H44  C13  C12  110.06  3.000
 OMR  H43  C13  C12  108.51  3.000
 OMR  C14  C13  C12  114.36  3.000
 OMR  H46  C14  H45  105.99  3.000
 OMR  H46  C14  C15  109.75  3.000
 OMR  H45  C14  C15  109.15  3.000
 OMR  H46  C14  C13  109.41  3.000
 OMR  H45  C14  C13  109.86  3.000
 OMR  C15  C14  C13  112.48  3.000
 OMR  H49  C15  H48  107.48  3.000
 OMR  H49  C15  H47  107.58  3.000
 OMR  H48  C15  H47  107.60  3.000
 OMR  H49  C15  C14  111.05  3.000
 OMR  H48  C15  C14  111.24  3.000
 OMR  H47  C15  C14  111.69  3.000
 OMR  C20  O5   P    121.10  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
 OMR  CONST_01  C28  N1   C26  N       0.00   0.0  0
 OMR  CONST_02  N1   C28  C27  N       0.00   0.0  0
 OMR  CONST_03  C29  C28  C27  N     180.00   0.0  0
 OMR  CONST_04  C30  N4   C27  N     180.00   0.0  0
 OMR  CONST_05  N1   C26  N    C27     0.00   0.0  0
 OMR  CONST_06  C26  N1   C28  C27     0.00   0.0  0
 OMR  CONST_07  N3   C29  C28  C27     0.00   0.0  0
 OMR  CONST_08  N3   C30  N4   C27     0.00   0.0  0
 OMR  CONST_09  C26  N    C27  N4    180.00   0.0  0
 OMR  CONST_10  N1   C28  C27  N4    180.00   0.0  0
 OMR  CONST_11  C29  C28  C27  N4      0.00   0.0  0
 OMR  CONST_12  C29  N3   C30  N4      0.00   0.0  0
 OMR  CONST_13  C28  C27  N4   C30     0.00   0.0  0
 OMR  CONST_14  C28  C29  N3   C30     0.00   0.0  0
 OMR  CONST_15  N1   C28  C29  N3    180.00   0.0  0
 OMR  CONST_16  C26  N1   C28  C29   180.00   0.0  0
 OMR  CONST_17  C26  N    C27  C28     0.00   0.0  0
 OMR  CONST_18  N1   C26  N    C25   180.00   0.0  0
 OMR  CONST_19  C28  C27  N    C25   180.00   0.0  0
 OMR  CONST_20  N4   C27  N    C25     0.00   0.0  0
 OMR  CONST_21  N2   C29  C28  C27   180.00   0.0  0
 OMR  CONST_22  N2   C29  N3   C30   180.00   0.0  0
 OMR  CONST_23  N1   C28  C29  N2      0.00   0.0  0
 OMR  CONST_24  H15  C26  N    C25     0.00   0.0  0
 OMR  CONST_25  H12  C30  N4   C27   180.00   0.0  0
 OMR  CONST_26  H13  N2   C29  N3      0.00   0.0  0
 OMR  CONST_27  H14  N2   C29  N3    180.00   0.0  0
 OMR  Var_01    C19  C20  O5   P     -97.13  30.0  2
 OMR  Var_02    C22  C21  O7   P1    121.48  30.0  3
 OMR  Var_03    C3   C2   O1   C1   -173.69  30.0  1
 OMR  Var_04    O12  P1   O6   P    -162.97  30.0  3
 OMR  Var_05    O5   P    O6   P1     80.85  30.0  3
 OMR  Var_06    C4   C3   C2   O1     70.14  30.0  2
 OMR  Var_07    C5   C4   C3   C2    178.93  30.0  3
 OMR  Var_08    C6   C5   C4   C3   -177.38  30.0  1
 OMR  Var_09    C7   C6   C5   C4    -65.22  30.0  3
 OMR  Var_10    C8   C7   C6   C5    178.36  30.0  2
 OMR  Var_11    C9   C8   C7   C6     66.07  30.0  1
 OMR  Var_12    C10  C9   C8   C7    173.21  30.0  2
 OMR  Var_13    C11  C10  C9   C8     64.92  30.0  1
 OMR  Var_14    C12  C11  C10  C9    174.93  30.0  2
 OMR  Var_15    C13  C12  C11  C10    59.17  30.0  3
 OMR  Var_16    C14  C13  C12  C11    58.05  30.0  3
 OMR  Var_17    C15  C14  C13  C12   176.26  30.0  2
 OMR  Var_18    H47  C15  C14  C13   179.58  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
 OMR  chir_03  C22  C21  C23  O8   positiv
 OMR  chir_04  C23  O9   C24  C22  negativ
 OMR  chir_05  C24  O10  C25  C23  negativ
 OMR  chir_06  C25  O8   N    C24  negativ
 OMR  chir_07  C19  C    O4   C20  positiv
 OMR  chir_08  C    O    C1   C19  negativ
 OMR  chir_09  C18  O3   O4   C1   negativ
 OMR  chir_10  C1   O1   C    C18  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
 OMR  plan-1  C29  0.020
 OMR  plan-1  N2   0.020
 OMR  plan-1  H13  0.020
 OMR  plan-1  H14  0.020
 OMR  plan-2  C25  0.020
 OMR  plan-2  N    0.020
 OMR  plan-2  C27  0.020
 OMR  plan-2  N4   0.020
 OMR  plan-2  C30  0.020
 OMR  plan-2  N3   0.020
 OMR  plan-2  C29  0.020
 OMR  plan-2  N2   0.020
 OMR  plan-2  C28  0.020
 OMR  plan-2  N1   0.020
 OMR  plan-2  C26  0.020
 OMR  plan-2  H12  0.020
 OMR  plan-2  H15  0.020
 OMR  plan-3  O1   0.020
 OMR  plan-3  C2   0.020
 OMR  plan-3  O2   0.020
 OMR  plan-3  C3   0.020

