# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 15 23:57:01 2020
#   Inital geometry file: a 247 line input string
#   Ligand name: cyclohexyl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@@H]5C[C@]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)CC6)NC(=O)OC7CCCCC7)nc2c1
#
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
 OLV  OLV  'cyclohexyl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate'  ligand  107  55  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_OLV
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
 OLV  C10   C  C     0   0.570  -15.7773  -20.4752  15.6181
 OLV  C17   C  CH1   0   0.054  -19.1097  -17.7599  12.9888
 OLV  C21   C  CR6   0   0.465  -13.4005  -15.9181  16.1433
 OLV  C24   C  CR66  0   0.180  -12.0767  -13.6679  15.6395
 OLV  C26   C  CR6   0   0.130  -13.8800  -14.9887  15.1516
 OLV  C28   C  CR6   0   0.389   -9.7351  -13.1857  17.0947
 OLV  C01   C  CH1   0  -0.172  -13.4771  -19.7614  15.6684
 OLV  C02   C  CH2   0  -0.515  -12.6836  -18.8956  16.6531
 OLV  C03   C  CH1   0  -0.036  -13.7490  -17.9917  17.2562
 OLV  C04   C  CH2   0  -0.278  -14.9317  -18.9274  17.4094
 OLV  C06   C  C     0   0.557  -12.9290  -21.1774  15.5819
 OLV  C09   C  CT    0   0.046  -11.9576  -22.8611  14.1733
 OLV  C11   C  CH1   0  -0.149  -17.1479  -20.6103  16.2869
 OLV  C18   C  CH2   0  -0.482  -17.3396  -22.0604  16.7372
 OLV  C19   C  CH2   0  -0.468  -16.3803  -22.4791  17.8495
 OLV  C23   C  CR66  0   0.276  -11.6217  -14.5935  16.5975
 OLV  C27   C  CR16  0  -0.460  -10.4427  -14.3461  17.3231
 OLV  C29   C  CR16  0  -0.336  -10.1918  -12.2507  16.1342
 OLV  C30   C  CR16  0  -0.296  -11.3341  -12.4898  15.4241
 OLV  C32   C  CH3   0  -0.440   -8.0876  -13.7337  18.7053
 OLV  C33   C  CH3   0  -0.714  -15.1319  -15.2724  14.3885
 OLV  C34   C  C     0   0.620  -10.7364  -23.4045  14.8382
 OLV  C40   C  CT    0  -0.286   -8.6345  -21.3556  17.4450
 OLV  C41   C  CH2   0  -0.478   -8.2454  -20.0445  16.8207
 OLV  C42   C  CH2   0  -0.459   -7.3001  -20.7385  17.7417
 OLV  C43   C  CH3   0  -0.657   -9.7028  -21.4255  18.5059
 OLV  C44   C  CH1   0  -0.278  -13.1632  -23.7778  13.9494
 OLV  C45   C  C1    0  -0.200  -13.2832  -25.1550  14.4649
 OLV  C46   C  C1    0  -0.205  -14.2534  -25.5695  15.2822
 OLV  C47   C  CH2   0  -0.496  -15.3431  -24.7483  15.8972
 OLV  C48   C  CH2   0  -0.425  -15.2711  -24.7664  17.4257
 OLV  C49   C  CH2   0  -0.477  -12.2867  -23.4013  12.8090
 OLV  C50   C  CH2   0  -0.432  -16.3822  -23.9887  18.1317
 OLV  C51   C  CH2   0  -0.454  -19.7570  -18.1243  11.6518
 OLV  C52   C  CH2   0  -0.453  -20.3969  -16.8978  10.9835
 OLV  C53   C  CH2   0  -0.454  -19.6552  -15.6189  11.3551
 OLV  C54   C  CH2   0  -0.439  -19.7365  -15.3578  12.8690
 OLV  C55   C  CH2   0  -0.477  -19.8881  -16.6541  13.6796
 OLV  N05   N  NT    0  -0.465  -14.8098  -19.7951  16.2471
 OLV  N08   N  NH1   0  -0.694  -12.2767  -21.4978  14.4384
 OLV  N13   N  NH1   0  -0.677  -18.1787  -20.2596  15.3387
 OLV  N22   N  N     0  -0.467  -12.3215  -15.7336  16.8291
 OLV  N25   N  N     0  -0.401  -13.2109  -13.8993  14.9299
 OLV  N35   N  NC1   0  -0.840  -10.0087  -22.4557  15.5135
 OLV  O07   O  O     0  -0.435  -13.0314  -21.9572  16.5076
 OLV  O12   O  O     0  -0.498  -15.5652  -21.0351  14.5491
 OLV  O15   O  O2    0  -0.499  -19.0617  -18.9659  13.7686
 OLV  O16   O  O     0  -0.493  -17.3671  -18.1728  15.0373
 OLV  O20   O  O2    0  -0.462  -14.1577  -16.9931  16.3221
 OLV  O31   O  O2    0  -0.466   -8.6024  -12.8480  17.7291
 OLV  O36   O  O     0  -0.436  -10.4029  -24.5654  14.7770
 OLV  O38   O  OS    0  -0.640   -7.4601  -22.6830  15.4741
 OLV  O39   O  OS    0  -0.636   -8.7924  -23.9779  17.1428
 OLV  S37   S  S     0   1.419   -8.5967  -22.7631  16.3752
 OLV  H171  H  HCH1  0   0.237  -18.0851  -17.4132  12.8227
 OLV  H011  H  HCH1  0   0.286  -13.5033  -19.2962  14.6781
 OLV  H021  H  HCH2  0   0.274  -12.2621  -19.5044  17.4562
 OLV  H022  H  HCH2  0   0.289  -11.8688  -18.3556  16.1751
 OLV  H031  H  HCH1  0   0.287  -13.4464  -17.5374  18.2003
 OLV  H042  H  HCH2  0   0.280  -15.8753  -18.3861  17.4162
 OLV  H041  H  HCH2  0   0.262  -14.8414  -19.4881  18.3428
 OLV  H111  H  HCH1  0   0.270  -17.2280  -19.9625  17.1623
 OLV  H181  H  HCH2  0   0.256  -18.3684  -22.1736  17.0904
 OLV  H182  H  HCH2  0   0.244  -17.2375  -22.7148  15.8683
 OLV  H192  H  HCH2  0   0.252  -15.3586  -22.1685  17.6155
 OLV  H191  H  HCH2  0   0.232  -16.6578  -21.9361  18.7571
 OLV  H271  H  HCR6  0   0.282  -10.1274  -15.0880  18.0443
 OLV  H291  H  HCR6  0   0.271   -9.6233  -11.3437  15.9724
 OLV  H301  H  HCR6  0   0.267  -11.6858  -11.7766  14.6897
 OLV  H323  H  HCH3  0   0.264   -7.1770  -13.2782  19.0851
 OLV  H321  H  HCH3  0   0.232   -8.7861  -13.8748  19.5339
 OLV  H322  H  HCH3  0   0.232   -7.8438  -14.7100  18.2792
 OLV  H332  H  HCH3  0   0.248  -15.3008  -14.4862  13.6562
 OLV  H333  H  HCH3  0   0.254  -15.0792  -16.2316  13.8724
 OLV  H331  H  HCH3  0   0.256  -15.9979  -15.3291  15.0493
 OLV  H411  H  HCH2  0   0.290   -7.9920  -20.0103  15.7685
 OLV  H412  H  HCH2  0   0.287   -8.7865  -19.1777  17.1790
 OLV  H421  H  HCH2  0   0.287   -6.4078  -21.1761  17.3153
 OLV  H422  H  HCH2  0   0.289   -7.1772  -20.3623  18.7488
 OLV  H433  H  HCH3  0   0.259   -9.6785  -20.5086  19.0931
 OLV  H431  H  HCH3  0   0.250  -10.7015  -21.5194  18.0790
 OLV  H432  H  HCH3  0   0.264   -9.5385  -22.2610  19.1841
 OLV  H441  H  HCH1  0   0.296  -14.0724  -23.1919  14.0083
 OLV  H451  H  H     0   0.239  -12.5565  -25.8789  14.1190
 OLV  H461  H  H     0   0.233  -14.2543  -26.6213  15.5564
 OLV  H472  H  HCH2  0   0.241  -15.3002  -23.7190  15.5430
 OLV  H471  H  HCH2  0   0.224  -16.3145  -25.1489  15.5845
 OLV  H481  H  HCH2  0   0.219  -15.2934  -25.8051  17.7702
 OLV  H482  H  HCH2  0   0.223  -14.3030  -24.3599  17.7314
 OLV  H492  H  HCH2  0   0.282  -11.6101  -24.1467  12.4102
 OLV  H491  H  HCH2  0   0.285  -12.6591  -22.6935  12.0789
 OLV  H501  H  HCH2  0   0.217  -17.3567  -24.4157  17.8707
 OLV  H502  H  HCH2  0   0.231  -16.2666  -24.1495  19.2061
 OLV  H512  H  HCH2  0   0.236  -20.5204  -18.8887  11.8164
 OLV  H511  H  HCH2  0   0.236  -19.0046  -18.5667  10.9951
 OLV  H521  H  HCH2  0   0.224  -21.4419  -16.8070  11.2925
 OLV  H522  H  HCH2  0   0.237  -20.4119  -17.0346   9.9009
 OLV  H531  H  HCH2  0   0.221  -18.6111  -15.7095  11.0417
 OLV  H532  H  HCH2  0   0.236  -20.0612  -14.7678  10.8057
 OLV  H541  H  HCH2  0   0.226  -18.8386  -14.8294  13.1976
 OLV  H542  H  HCH2  0   0.231  -20.5784  -14.6992  13.0901
 OLV  H551  H  HCH2  0   0.247  -19.5267  -16.4977  14.6968
 OLV  H552  H  HCH2  0   0.227  -20.9403  -16.9439  13.7562
 OLV  H081  H  HNH1  0   0.413  -12.2727  -20.8432  13.6706
 OLV  H131  H  HNH1  0   0.401  -18.7360  -20.9969  14.9361
 OLV  H351  H  HNC1  0   0.441  -10.2177  -21.4789  15.3408
 OLV  C14   C  C     0   0.751  -18.1430  -19.0553  14.7307

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
 OLV  C52  C53   single    1.524  0.020  1.524
 OLV  C52  C51   single    1.536  0.020  1.536
 OLV  C53  C54   single    1.538  0.020  1.538
 OLV  C51  C17   single    1.529  0.020  1.529
 OLV  C49  C44   single    1.487  0.020  1.487
 OLV  C49  C09   single    1.504  0.020  1.504
 OLV  C54  C55   single    1.536  0.020  1.536
 OLV  C17  O15   single    1.437  0.020  1.437
 OLV  C17  C55   single    1.518  0.020  1.518
 OLV  C33  C26   single    1.493  0.020  1.493
 OLV  O15  C14   single    1.333  0.020  1.333
 OLV  N25  C26   aromatic  1.298  0.020  1.298
 OLV  N25  C24   aromatic  1.358  0.020  1.358
 OLV  C44  C09   single    1.531  0.020  1.531
 OLV  C44  C45   single    1.475  0.020  1.475
 OLV  C09  N08   single    1.425  0.020  1.425
 OLV  C09  C34   single    1.493  0.020  1.493
 OLV  C26  C21   aromatic  1.441  0.020  1.441
 OLV  C45  C46   double    1.334  0.020  1.334
 OLV  N08  C06   single    1.355  0.020  1.355
 OLV  O36  C34   double    1.209  0.020  1.209
 OLV  O12  C10   double    1.225  0.020  1.225
 OLV  C30  C24   aromatic  1.409  0.020  1.409
 OLV  C30  C29   aromatic  1.366  0.020  1.366
 OLV  C14  N13   single    1.350  0.020  1.350
 OLV  C14  O16   double    1.214  0.020  1.214
 OLV  C34  N35   single    1.373  0.020  1.373
 OLV  C24  C23   aromatic  1.408  0.020  1.408
 OLV  C46  C47   single    1.497  0.020  1.497
 OLV  N13  C11   single    1.444  0.020  1.444
 OLV  O38  S37   double    1.453  0.020  1.453
 OLV  C06  C01   single    1.521  0.020  1.521
 OLV  C06  O07   double    1.215  0.020  1.215
 OLV  C10  N05   single    1.339  0.020  1.339
 OLV  C10  C11   single    1.531  0.020  1.531
 OLV  C21  O20   single    1.327  0.020  1.327
 OLV  C21  N22   aromatic  1.292  0.020  1.292
 OLV  N35  S37   single    1.683  0.020  1.683
 OLV  C01  N05   single    1.453  0.020  1.453
 OLV  C01  C02   single    1.533  0.020  1.533
 OLV  C29  C28   aromatic  1.416  0.020  1.416
 OLV  O20  C03   single    1.427  0.020  1.427
 OLV  C47  C48   single    1.530  0.020  1.530
 OLV  N05  C04   single    1.456  0.020  1.456
 OLV  C11  C18   single    1.530  0.020  1.530
 OLV  C23  N22   aromatic  1.358  0.020  1.358
 OLV  C23  C27   aromatic  1.406  0.020  1.406
 OLV  S37  O39   double    1.450  0.020  1.450
 OLV  S37  C40   single    1.768  0.020  1.768
 OLV  C02  C03   single    1.522  0.020  1.522
 OLV  C18  C19   single    1.527  0.020  1.527
 OLV  C03  C04   single    1.516  0.020  1.516
 OLV  C28  C27   aromatic  1.378  0.020  1.378
 OLV  C28  O31   single    1.341  0.020  1.341
 OLV  C41  C40   single    1.503  0.020  1.503
 OLV  C41  C42   single    1.491  0.020  1.491
 OLV  C48  C50   single    1.529  0.020  1.529
 OLV  C40  C42   single    1.500  0.020  1.500
 OLV  C40  C43   single    1.507  0.020  1.507
 OLV  C19  C50   single    1.536  0.020  1.536
 OLV  O31  C32   single    1.415  0.020  1.415
 OLV  C17  H171  single    0.970  0.020  1.090
 OLV  C01  H011  single    0.970  0.020  1.090
 OLV  C02  H021  single    0.970  0.020  1.090
 OLV  C02  H022  single    0.970  0.020  1.090
 OLV  C03  H031  single    0.970  0.020  1.090
 OLV  C04  H042  single    0.970  0.020  1.090
 OLV  C04  H041  single    0.970  0.020  1.090
 OLV  C11  H111  single    0.970  0.020  1.090
 OLV  C18  H181  single    0.970  0.020  1.090
 OLV  C18  H182  single    0.970  0.020  1.090
 OLV  C19  H192  single    0.970  0.020  1.090
 OLV  C19  H191  single    0.970  0.020  1.090
 OLV  C27  H271  single    0.930  0.020  1.080
 OLV  C29  H291  single    0.930  0.020  1.080
 OLV  C30  H301  single    0.930  0.020  1.080
 OLV  C32  H323  single    0.970  0.020  1.090
 OLV  C32  H321  single    0.970  0.020  1.090
 OLV  C32  H322  single    0.970  0.020  1.090
 OLV  C33  H332  single    0.970  0.020  1.090
 OLV  C33  H333  single    0.970  0.020  1.090
 OLV  C33  H331  single    0.970  0.020  1.090
 OLV  C41  H411  single    0.970  0.020  1.090
 OLV  C41  H412  single    0.970  0.020  1.090
 OLV  C42  H421  single    0.970  0.020  1.090
 OLV  C42  H422  single    0.970  0.020  1.090
 OLV  C43  H433  single    0.970  0.020  1.090
 OLV  C43  H431  single    0.970  0.020  1.090
 OLV  C43  H432  single    0.970  0.020  1.090
 OLV  C44  H441  single    0.970  0.020  1.090
 OLV  C45  H451  single    0.930  0.020  1.080
 OLV  C46  H461  single    0.930  0.020  1.080
 OLV  C47  H472  single    0.970  0.020  1.090
 OLV  C47  H471  single    0.970  0.020  1.090
 OLV  C48  H481  single    0.970  0.020  1.090
 OLV  C48  H482  single    0.970  0.020  1.090
 OLV  C49  H492  single    0.970  0.020  1.090
 OLV  C49  H491  single    0.970  0.020  1.090
 OLV  C50  H501  single    0.970  0.020  1.090
 OLV  C50  H502  single    0.970  0.020  1.090
 OLV  C51  H512  single    0.970  0.020  1.090
 OLV  C51  H511  single    0.970  0.020  1.090
 OLV  C52  H521  single    0.970  0.020  1.090
 OLV  C52  H522  single    0.970  0.020  1.090
 OLV  C53  H531  single    0.970  0.020  1.090
 OLV  C53  H532  single    0.970  0.020  1.090
 OLV  C54  H541  single    0.970  0.020  1.090
 OLV  C54  H542  single    0.970  0.020  1.090
 OLV  C55  H551  single    0.970  0.020  1.090
 OLV  C55  H552  single    0.970  0.020  1.090
 OLV  N08  H081  single    0.860  0.020  1.020
 OLV  N13  H131  single    0.860  0.020  1.020
 OLV  N35  H351  single    0.860  0.020  1.020

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
 OLV  O12   C10  N05   121.11  3.000
 OLV  N05   C10  C11   119.09  3.000
 OLV  O12   C10  C11   119.72  3.000
 OLV  H171  C17  O15   108.48  3.000
 OLV  H171  C17  C55   108.56  3.000
 OLV  O15   C17  C55   112.43  3.000
 OLV  H171  C17  C51   109.82  3.000
 OLV  C55   C17  C51   110.74  3.000
 OLV  O15   C17  C51   106.77  3.000
 OLV  O20   C21  N22   121.39  3.000
 OLV  N22   C21  C26   123.44  3.000
 OLV  O20   C21  C26   115.16  3.000
 OLV  N25   C24  C30   120.18  3.000
 OLV  C30   C24  C23   118.91  3.000
 OLV  N25   C24  C23   120.90  3.000
 OLV  N25   C26  C33   120.29  3.000
 OLV  N25   C26  C21   119.17  3.000
 OLV  C33   C26  C21   120.54  3.000
 OLV  O31   C28  C29   115.27  3.000
 OLV  O31   C28  C27   124.54  3.000
 OLV  C29   C28  C27   120.19  3.000
 OLV  H011  C01  N05   110.38  3.000
 OLV  H011  C01  C06   110.67  3.000
 OLV  N05   C01  C06   109.36  3.000
 OLV  H011  C01  C02   110.71  3.000
 OLV  N05   C01  C02   103.42  3.000
 OLV  C06   C01  C02   112.08  3.000
 OLV  H022  C02  H021  108.09  3.000
 OLV  H022  C02  C03   113.81  3.000
 OLV  H021  C02  C03   108.05  3.000
 OLV  H022  C02  C01   112.69  3.000
 OLV  H021  C02  C01   110.93  3.000
 OLV  C03   C02  C01   103.16  3.000
 OLV  H031  C03  O20   110.77  3.000
 OLV  H031  C03  C04   112.72  3.000
 OLV  O20   C03  C04   105.94  3.000
 OLV  H031  C03  C02   113.35  3.000
 OLV  C04   C03  C02   102.69  3.000
 OLV  O20   C03  C02   110.89  3.000
 OLV  H041  C04  H042  108.77  3.000
 OLV  H041  C04  N05   111.67  3.000
 OLV  H042  C04  N05   111.98  3.000
 OLV  H041  C04  C03   109.79  3.000
 OLV  H042  C04  C03   111.73  3.000
 OLV  N05   C04  C03   102.82  3.000
 OLV  O07   C06  N08   122.14  3.000
 OLV  O07   C06  C01   121.60  3.000
 OLV  N08   C06  C01   116.21  3.000
 OLV  N08   C09  C49   117.61  3.000
 OLV  N08   C09  C44   115.07  3.000
 OLV  C49   C09  C44    58.66  3.000
 OLV  N08   C09  C34   116.65  3.000
 OLV  C44   C09  C34   119.43  3.000
 OLV  C49   C09  C34   116.89  3.000
 OLV  H111  C11  N13   109.27  3.000
 OLV  H111  C11  C18   108.49  3.000
 OLV  N13   C11  C18   109.51  3.000
 OLV  H111  C11  C10   111.31  3.000
 OLV  C18   C11  C10   108.92  3.000
 OLV  N13   C11  C10   109.31  3.000
 OLV  H182  C18  H181  106.43  3.000
 OLV  H182  C18  C19   110.88  3.000
 OLV  H181  C18  C19   109.10  3.000
 OLV  H182  C18  C11   108.77  3.000
 OLV  H181  C18  C11   108.12  3.000
 OLV  C19   C18  C11   113.29  3.000
 OLV  H191  C19  H192  105.89  3.000
 OLV  H191  C19  C50   109.60  3.000
 OLV  H192  C19  C50   108.64  3.000
 OLV  H191  C19  C18   108.00  3.000
 OLV  H192  C19  C18   110.68  3.000
 OLV  C50   C19  C18   113.73  3.000
 OLV  N22   C23  C27   119.46  3.000
 OLV  C27   C23  C24   120.43  3.000
 OLV  N22   C23  C24   120.12  3.000
 OLV  H271  C27  C23   117.89  3.000
 OLV  H271  C27  C28   122.58  3.000
 OLV  C23   C27  C28   119.54  3.000
 OLV  H291  C29  C30   120.53  3.000
 OLV  H291  C29  C28   119.03  3.000
 OLV  C30   C29  C28   120.44  3.000
 OLV  H301  C30  C29   120.59  3.000
 OLV  H301  C30  C24   118.91  3.000
 OLV  C29   C30  C24   120.50  3.000
 OLV  H322  C32  H321  108.84  3.000
 OLV  H322  C32  H323  108.89  3.000
 OLV  H321  C32  H323  108.95  3.000
 OLV  H322  C32  O31   111.80  3.000
 OLV  H321  C32  O31   111.79  3.000
 OLV  H323  C32  O31   106.48  3.000
 OLV  H331  C33  H333  106.22  3.000
 OLV  H331  C33  H332  108.79  3.000
 OLV  H333  C33  H332  108.94  3.000
 OLV  H331  C33  C26   111.47  3.000
 OLV  H333  C33  C26   111.62  3.000
 OLV  H332  C33  C26   109.70  3.000
 OLV  O36   C34  N35   122.82  3.000
 OLV  N35   C34  C09   113.64  3.000
 OLV  O36   C34  C09   123.54  3.000
 OLV  S37   C40  C43   113.84  3.000
 OLV  C43   C40  C42   120.69  3.000
 OLV  S37   C40  C42   115.35  3.000
 OLV  C43   C40  C41   121.08  3.000
 OLV  C42   C40  C41    59.54  3.000
 OLV  S37   C40  C41   115.93  3.000
 OLV  H412  C41  H411  114.41  3.000
 OLV  H412  C41  C42   119.01  3.000
 OLV  H411  C41  C42   117.81  3.000
 OLV  H412  C41  C40   115.55  3.000
 OLV  H411  C41  C40   119.45  3.000
 OLV  C42   C41  C40    60.11  3.000
 OLV  H422  C42  H421  114.45  3.000
 OLV  H422  C42  C41   119.02  3.000
 OLV  H421  C42  C41   117.90  3.000
 OLV  H422  C42  C40   115.36  3.000
 OLV  H421  C42  C40   119.31  3.000
 OLV  C41   C42  C40    60.35  3.000
 OLV  H432  C43  H431  108.43  3.000
 OLV  H432  C43  H433  107.87  3.000
 OLV  H431  C43  H433  107.70  3.000
 OLV  H432  C43  C40   111.54  3.000
 OLV  H431  C43  C40   112.19  3.000
 OLV  H433  C43  C40   108.95  3.000
 OLV  H441  C44  C49   113.55  3.000
 OLV  H441  C44  C45   114.68  3.000
 OLV  C49   C44  C45   123.53  3.000
 OLV  H441  C44  C09   109.21  3.000
 OLV  C45   C44  C09   124.88  3.000
 OLV  C49   C44  C09    59.75  3.000
 OLV  H451  C45  C46   118.42  3.000
 OLV  H451  C45  C44   117.26  3.000
 OLV  C46   C45  C44   124.27  3.000
 OLV  H461  C46  C47   115.25  3.000
 OLV  H461  C46  C45   117.11  3.000
 OLV  C47   C46  C45   127.63  3.000
 OLV  H471  C47  H472  106.70  3.000
 OLV  H471  C47  C48   108.80  3.000
 OLV  H472  C47  C48   109.51  3.000
 OLV  H471  C47  C46   109.12  3.000
 OLV  H472  C47  C46   110.86  3.000
 OLV  C48   C47  C46   111.70  3.000
 OLV  H482  C48  H481  106.42  3.000
 OLV  H482  C48  C50   108.97  3.000
 OLV  H481  C48  C50   108.82  3.000
 OLV  H482  C48  C47   108.45  3.000
 OLV  H481  C48  C47   108.95  3.000
 OLV  C50   C48  C47   114.90  3.000
 OLV  H491  C49  H492  114.62  3.000
 OLV  H491  C49  C44   118.67  3.000
 OLV  H492  C49  C44   118.46  3.000
 OLV  H491  C49  C09   116.88  3.000
 OLV  H492  C49  C09   116.41  3.000
 OLV  C44   C49  C09    61.58  3.000
 OLV  H502  C50  H501  105.73  3.000
 OLV  H502  C50  C48   107.60  3.000
 OLV  H501  C50  C48   109.77  3.000
 OLV  H502  C50  C19   108.97  3.000
 OLV  H501  C50  C19   109.90  3.000
 OLV  C48   C50  C19   114.47  3.000
 OLV  H511  C51  H512  106.76  3.000
 OLV  H511  C51  C52   110.41  3.000
 OLV  H512  C51  C52   109.45  3.000
 OLV  H511  C51  C17   109.30  3.000
 OLV  H512  C51  C17   109.30  3.000
 OLV  C52   C51  C17   111.49  3.000
 OLV  H522  C52  H521  106.11  3.000
 OLV  H522  C52  C53   110.71  3.000
 OLV  H521  C52  C53   109.05  3.000
 OLV  H522  C52  C51   109.71  3.000
 OLV  H521  C52  C51   109.96  3.000
 OLV  C53   C52  C51   111.17  3.000
 OLV  H532  C53  H531  105.99  3.000
 OLV  H532  C53  C54   110.08  3.000
 OLV  H531  C53  C54   110.27  3.000
 OLV  H532  C53  C52   110.52  3.000
 OLV  H531  C53  C52   108.97  3.000
 OLV  C54   C53  C52   110.89  3.000
 OLV  H542  C54  H541  106.33  3.000
 OLV  H542  C54  C55   109.03  3.000
 OLV  H541  C54  C55   109.30  3.000
 OLV  H542  C54  C53   110.03  3.000
 OLV  H541  C54  C53   109.55  3.000
 OLV  C55   C54  C53   112.41  3.000
 OLV  H552  C55  H551  106.94  3.000
 OLV  H552  C55  C54   110.81  3.000
 OLV  H551  C55  C54   109.77  3.000
 OLV  H552  C55  C17   109.39  3.000
 OLV  H551  C55  C17   111.03  3.000
 OLV  C54   C55  C17   108.90  3.000
 OLV  C04   N05  C01   112.39  3.000
 OLV  C04   N05  C10   128.11  3.000
 OLV  C01   N05  C10   119.15  3.000
 OLV  H081  N08  C09   118.56  3.000
 OLV  H081  N08  C06   119.39  3.000
 OLV  C09   N08  C06   119.41  3.000
 OLV  H131  N13  C14   119.17  3.000
 OLV  H131  N13  C11   118.64  3.000
 OLV  C14   N13  C11   119.59  3.000
 OLV  C23   N22  C21   117.38  3.000
 OLV  C26   N25  C24   118.98  3.000
 OLV  H351  N35  S37   115.87  3.000
 OLV  H351  N35  C34   118.21  3.000
 OLV  S37   N35  C34   124.77  3.000
 OLV  C14   O15  C17   118.09  3.000
 OLV  C03   O20  C21   119.44  3.000
 OLV  C32   O31  C28   118.42  3.000
 OLV  O39   S37  O38   118.69  3.000
 OLV  O39   S37  N35   108.11  3.000
 OLV  O38   S37  N35   109.20  3.000
 OLV  O39   S37  C40   110.10  3.000
 OLV  N35   S37  C40    98.42  3.000
 OLV  O38   S37  C40   110.37  3.000
 OLV  O16   C14  O15   125.01  3.000
 OLV  O16   C14  N13   123.48  3.000
 OLV  O15   C14  N13   111.51  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
 OLV  CONST_01  C24   N25  C26  C21     0.00   0.0  0
 OLV  CONST_02  C24   C23  N22  C21     0.00   0.0  0
 OLV  CONST_03  C27   C23  N22  C21   180.00   0.0  0
 OLV  CONST_04  C28   C29  C30  C24     0.00   0.0  0
 OLV  CONST_05  C28   C27  C23  C24     0.00   0.0  0
 OLV  CONST_06  C30   C24  N25  C26   180.00   0.0  0
 OLV  CONST_07  C23   C24  N25  C26     0.00   0.0  0
 OLV  CONST_08  C23   N22  C21  C26     0.00   0.0  0
 OLV  CONST_09  N22   C23  C27  C28   180.00   0.0  0
 OLV  CONST_10  C29   C30  C24  C23     0.00   0.0  0
 OLV  CONST_11  C29   C28  C27  C23     0.00   0.0  0
 OLV  CONST_12  N25   C24  C23  C27   180.00   0.0  0
 OLV  CONST_13  C30   C24  C23  C27     0.00   0.0  0
 OLV  CONST_14  C30   C29  C28  C27     0.00   0.0  0
 OLV  CONST_15  N25   C24  C30  C29   180.00   0.0  0
 OLV  CONST_16  N22   C23  C24  C30   180.00   0.0  0
 OLV  CONST_17  N25   C26  C21  N22     0.00   0.0  0
 OLV  CONST_18  N25   C24  C23  N22     0.00   0.0  0
 OLV  CONST_19  C09   N08  C06  C01   180.00   0.0  0
 OLV  CONST_20  C11   C10  N05  C01   180.00   0.0  0
 OLV  CONST_21  C11   C10  N05  C04     0.00   0.0  0
 OLV  CONST_22  C33   C26  N25  C24   180.00   0.0  0
 OLV  CONST_23  O20   C21  N22  C23   180.00   0.0  0
 OLV  CONST_24  O31   C28  C27  C23   180.00   0.0  0
 OLV  CONST_25  O31   C28  C29  C30   180.00   0.0  0
 OLV  CONST_26  N22   C21  C26  C33   180.00   0.0  0
 OLV  CONST_27  O20   C21  C26  N25   180.00   0.0  0
 OLV  CONST_28  O12   C10  N05  C01     0.00   0.0  0
 OLV  CONST_29  O12   C10  N05  C04   180.00   0.0  0
 OLV  CONST_30  O07   C06  N08  C09     0.00   0.0  0
 OLV  CONST_31  H291  C29  C30  C24   180.00   0.0  0
 OLV  CONST_32  H271  C27  C23  C24   180.00   0.0  0
 OLV  CONST_33  H301  C30  C29  C28   180.00   0.0  0
 OLV  CONST_34  H081  N08  C06  C01     0.00   0.0  0
 OLV  CONST_35  S37   N35  C34  C09   180.00   0.0  0
 OLV  CONST_36  H351  N35  C34  C09     0.00   0.0  0
 OLV  CONST_37  S37   N35  C34  O36     0.00   0.0  0
 OLV  Var_01    C47   C46  C45  C44    -3.80   0.0  0
 OLV  Var_02    C03   C04  N05  C10  -154.51  30.0  3
 OLV  Var_03    C53   C52  C51  C17    30.04  30.0  1
 OLV  Var_04    C53   C54  C55  C17    34.39  30.0  1
 OLV  Var_05    C49   C09  N08  C06   132.12  30.0  1
 OLV  Var_06    C45   C44  C49  C09  -114.07  30.0  3
 OLV  Var_07    C46   C45  C44  C09   120.78  30.0  1
 OLV  Var_08    C50   C19  C18  C11  -169.38  30.0  1
 OLV  Var_09    C48   C50  C19  C18    96.39  30.0  1
 OLV  Var_10    C47   C48  C50  C19   -63.42  30.0  1
 OLV  Var_11    N08   C09  C49  C44  -103.97  30.0  3
 OLV  Var_12    C48   C47  C46  C45  -118.88  30.0  1
 OLV  Var_13    C50   C48  C47  C46  -177.96  30.0  1
 OLV  Var_14    C54   C53  C52  C51   -62.72  30.0  1
 OLV  Var_15    C55   C54  C53  C52    27.92  30.0  1
 OLV  Var_16    N22   C21  O20  C03    -2.30  30.0  1
 OLV  Var_17    S37   C40  C42  C41   106.43  30.0  1
 OLV  Var_18    H451  C45  C46  C47   178.92   0.0  0
 OLV  Var_19    H421  C42  C41  C40   109.64  30.0  1
 OLV  Var_20    O38   S37  C40  C41    38.43  30.0  2
 OLV  Var_21    O36   C34  C09  C44    28.76  30.0  3
 OLV  Var_22    H332  C33  C26  C21  -177.10  30.0  2
 OLV  Var_23    H433  C43  C40  C41   -32.43  30.0  3
 OLV  Var_24    N13   C14  O15  C17  -177.38  30.0  3
 OLV  Var_25    O15   C14  N13  C11   171.95  30.0  2
 OLV  Var_26    C40   S37  N35  C34  -157.85  30.0  3
 OLV  Var_27    H323  C32  O31  C28   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
 OLV  chir_01  C17  C51  O15  C55  positiv
 OLV  chir_02  C01  C06  N05  C02  negativ
 OLV  chir_03  C03  O20  C02  C04  positiv
 OLV  chir_05  C11  N13  C10  C18  positiv
 OLV  chir_06  C09  C44  N08  C34  both
 OLV  chir_07  C40  C43  C42  C41  both
 OLV  chir_08  C44  C49  C09  C45  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
 OLV  plan-1  N13   0.020
 OLV  plan-1  O15   0.020
 OLV  plan-1  O16   0.020
 OLV  plan-1  C14   0.020
 OLV  plan-2  C10   0.020
 OLV  plan-2  C01   0.020
 OLV  plan-2  C04   0.020
 OLV  plan-2  C11   0.020
 OLV  plan-2  N05   0.020
 OLV  plan-2  O12   0.020
 OLV  plan-3  C01   0.020
 OLV  plan-3  C06   0.020
 OLV  plan-3  C09   0.020
 OLV  plan-3  N08   0.020
 OLV  plan-3  O07   0.020
 OLV  plan-3  H081  0.020
 OLV  plan-4  C09   0.020
 OLV  plan-4  C34   0.020
 OLV  plan-4  N35   0.020
 OLV  plan-4  O36   0.020
 OLV  plan-4  S37   0.020
 OLV  plan-4  H351  0.020
 OLV  plan-5  C21   0.020
 OLV  plan-5  C24   0.020
 OLV  plan-5  C26   0.020
 OLV  plan-5  C28   0.020
 OLV  plan-5  C23   0.020
 OLV  plan-5  C27   0.020
 OLV  plan-5  C29   0.020
 OLV  plan-5  C30   0.020
 OLV  plan-5  C33   0.020
 OLV  plan-5  N22   0.020
 OLV  plan-5  N25   0.020
 OLV  plan-5  O20   0.020
 OLV  plan-5  O31   0.020
 OLV  plan-5  H271  0.020
 OLV  plan-5  H291  0.020
 OLV  plan-5  H301  0.020
 OLV  plan-6  C44   0.020
 OLV  plan-6  C45   0.020
 OLV  plan-6  C46   0.020
 OLV  plan-6  C47   0.020
 OLV  plan-6  H451  0.020
 OLV  plan-6  H461  0.020

