# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 08:06:26 2022
#   Inital geometry file: a 270 line input string
#   Ligand name: methyl [(1S)-1-cyclohexyl-2-{[(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]amino}-2-oxoethyl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H]2CCCCC\C=C/[C@@H]3C[C@]3(NC(=O)[C@@H]4C[C@H](CN4C2=O)Oc5nc6cc(OC)ccc6nc5C)C(=O)N[S](=O)(=O)C7(C)CC7
#
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
 OL7  OL7  'methyl [(1S)-1-cyclohexyl-2-{[(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]amino}-2-oxoethyl]carbamate'  ligand  117  60  .  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_OL7
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
 OL7  C10   C  C     0   0.601  -29.8726  -0.7979   -6.1811
 OL7  C17   C  CH2   0  -0.471  -30.1250  -2.9423   -8.3468
 OL7  C21   C  CR66  0   0.278  -26.1243  -1.8781    0.0515
 OL7  C22   C  CR66  0   0.181  -26.6329  -0.9720    1.0012
 OL7  C24   C  CR6   0   0.147  -28.3657  -0.4213   -0.3872
 OL7  C26   C  CR6   0   0.391  -24.3081  -2.4381    1.5264
 OL7  C28   C  CR16  0  -0.296  -25.9545  -0.8156    2.2265
 OL7  C01   C  CR15  0  -0.166  -27.6799  -0.7084   -5.1753
 OL7  C02   C  CH2   0  -0.517  -26.9236  -1.6916   -4.2745
 OL7  C03   C  CR15  0  -0.037  -28.0314  -2.3655   -3.4796
 OL7  C04   C  CH2   0  -0.289  -29.1362  -2.5231   -4.5056
 OL7  C06   C  C     0   0.555  -27.0026  -0.5595   -6.5305
 OL7  C09   C  CT    0   0.050  -25.8873   0.9237   -8.0550
 OL7  C11   C  CH1   0  -0.201  -31.1644  -1.5606   -6.4836
 OL7  C14   C  C     0   0.563  -32.8435  -0.7252   -4.9114
 OL7  C16   C  CH2   0  -0.453  -31.1967  -1.9221   -7.9686
 OL7  C19   C  CR6   0   0.466  -27.8352  -1.3616   -1.3401
 OL7  C25   C  CR16  0  -0.460  -24.9536  -2.6096    0.3209
 OL7  C27   C  CR16  0  -0.336  -24.8206  -1.5316    2.4865
 OL7  C30   C  CH3   0  -0.440  -22.6215  -4.0087    0.9815
 OL7  C32   C  C     0   0.623  -24.6056   0.2850   -8.4755
 OL7  C38   C  CT    0  -0.289  -22.6820  -2.3236   -6.2577
 OL7  C39   C  CH2   0  -0.478  -22.4177  -1.6595   -4.9341
 OL7  C40   C  CH2   0  -0.458  -21.4013  -2.5791   -5.5209
 OL7  C41   C  CH3   0  -0.656  -23.7191  -3.4091   -6.3923
 OL7  C42   C  CH1   0  -0.275  -26.9775   1.1685   -9.1015
 OL7  C43   C  C1    0  -0.200  -26.9200   0.7074  -10.5030
 OL7  C44   C  C1    0  -0.205  -27.7996  -0.1303  -11.0556
 OL7  C45   C  CH2   0  -0.496  -28.9431  -0.8282  -10.3874
 OL7  C46   C  CH2   0  -0.426  -28.7977  -2.3488  -10.4694
 OL7  C47   C  CH2   0  -0.479  -26.1704   2.3032   -8.5820
 OL7  C48   C  CH2   0  -0.433  -29.9569  -3.1370   -9.8600
 OL7  C49   C  CH1   0  -0.142  -33.9168   0.3405   -4.6897
 OL7  C54   C  CH3   0  -0.416  -37.3016  -2.7487   -3.3847
 OL7  C55   C  CH1   0  -0.278  -33.3212   1.6360   -4.1024
 OL7  C56   C  CH2   0  -0.431  -32.5047   1.4316   -2.8243
 OL7  C57   C  CH2   0  -0.443  -32.0499   2.7714   -2.2536
 OL7  C58   C  CH2   0  -0.430  -31.2537   3.5720   -3.2776
 OL7  C59   C  CH2   0  -0.431  -32.0442   3.7561   -4.5687
 OL7  C60   C  CH2   0  -0.444  -32.5028   2.4144   -5.1325
 OL7  N05   N  NR5   0  -0.473  -28.9780  -1.3407   -5.3442
 OL7  N08   N  NH1   0  -0.695  -26.3570   0.6108   -6.7472
 OL7  N13   N  NH1   0  -0.631  -32.2945  -0.7306   -6.1367
 OL7  N20   N  N     0  -0.467  -26.7628  -2.0513   -1.1334
 OL7  N23   N  N     0  -0.401  -27.7566  -0.2555    0.7467
 OL7  N33   N  NC1   0  -0.840  -23.9781  -0.4124   -7.4739
 OL7  N50   N  NH1   0  -0.673  -34.9376  -0.1625   -3.8099
 OL7  O07   O  O     0  -0.435  -26.9922  -1.4636   -7.3418
 OL7  O12   O  O     0  -0.493  -29.6556   0.2745   -6.7322
 OL7  O15   O  O     0  -0.481  -32.5003  -1.4858   -4.0207
 OL7  O18   O  O2    0  -0.468  -28.5300  -1.4902   -2.4664
 OL7  O29   O  O2    0  -0.466  -23.1879  -3.0809    1.8876
 OL7  O34   O  O     0  -0.438  -24.1450   0.3769   -9.5905
 OL7  O36   O  OS    0  -0.637  -22.6787  -2.0710   -8.8906
 OL7  O37   O  OS    0  -0.641  -21.4181  -0.3821   -7.5506
 OL7  O52   O  O     0  -0.518  -35.5340  -1.8578   -5.1844
 OL7  O53   O  O2    0  -0.479  -36.4937  -1.5977   -3.1610
 OL7  S35   S  S     0   1.421  -22.5518  -1.2812   -7.6804
 OL7  H172  H  HCH2  0   0.232  -30.3867  -3.8942   -7.8766
 OL7  H171  H  HCH2  0   0.253  -29.1589  -2.6559   -7.9227
 OL7  H281  H  HCR6  0   0.268  -26.3481  -0.1215    2.9578
 OL7  H011  H  HCR5  0   0.288  -27.7850   0.2661   -4.6880
 OL7  H021  H  HCH2  0   0.277  -26.4231  -2.4562   -4.8727
 OL7  H022  H  HCH2  0   0.290  -26.1728  -1.2029   -3.6569
 OL7  H031  H  HCR5  0   0.289  -27.7309  -3.3199   -3.0470
 OL7  H042  H  HCH2  0   0.285  -30.1212  -2.5607   -4.0437
 OL7  H041  H  HCH2  0   0.264  -28.9754  -3.4434   -5.0720
 OL7  H111  H  HCH1  0   0.276  -31.2341  -2.4795   -5.9018
 OL7  H161  H  HCH2  0   0.240  -31.0992  -1.0114   -8.5653
 OL7  H162  H  HCH2  0   0.252  -32.1840  -2.3336   -8.1946
 OL7  H251  H  HCR6  0   0.283  -24.5949  -3.2898   -0.4395
 OL7  H271  H  HCR6  0   0.272  -24.3009  -1.4155    3.4289
 OL7  H303  H  HCH3  0   0.265  -21.7293  -4.4026    1.4609
 OL7  H301  H  HCH3  0   0.232  -23.3039  -4.8352    0.7680
 OL7  H302  H  HCH3  0   0.232  -22.3365  -3.5335    0.0397
 OL7  H313  H  HCH3  0   0.255  -29.8273   1.0263    0.1352
 OL7  H311  H  HCH3  0   0.250  -29.4737   0.9628   -1.5970
 OL7  H312  H  HCH3  0   0.257  -30.4557  -0.2915   -0.8662
 OL7  H391  H  HCH2  0   0.287  -23.0254  -2.0085   -4.1086
 OL7  H392  H  HCH2  0   0.290  -22.1851  -0.6023   -4.9041
 OL7  H402  H  HCH2  0   0.290  -21.2958  -3.5740   -5.1087
 OL7  H401  H  HCH2  0   0.288  -20.4818  -2.1480   -5.8921
 OL7  H411  H  HCH3  0   0.260  -23.7915  -3.9464   -5.4475
 OL7  H412  H  HCH3  0   0.248  -24.7072  -3.0116   -6.6267
 OL7  H413  H  HCH3  0   0.264  -23.4457  -4.1270   -7.1636
 OL7  H421  H  HCH1  0   0.295  -27.9517   1.0735   -8.6380
 OL7  H431  H  H     0   0.238  -26.1352   1.1164  -11.1271
 OL7  H441  H  H     0   0.232  -27.6708  -0.3580  -12.1107
 OL7  H451  H  HCH2  0   0.245  -29.0314  -0.5230   -9.3442
 OL7  H452  H  HCH2  0   0.223  -29.8786  -0.5373  -10.8802
 OL7  H461  H  HCH2  0   0.218  -28.6867  -2.6397  -11.5189
 OL7  H462  H  HCH2  0   0.223  -27.8684  -2.6365   -9.9689
 OL7  H472  H  HCH2  0   0.282  -25.4171   2.7372   -9.2276
 OL7  H471  H  HCH2  0   0.285  -26.6342   3.0025   -7.8975
 OL7  H482  H  HCH2  0   0.217  -30.8880  -2.8787  -10.3763
 OL7  H481  H  HCH2  0   0.231  -29.7842  -4.1954  -10.0680
 OL7  H491  H  HCH1  0   0.272  -34.3693   0.6000   -5.6539
 OL7  H543  H  HCH3  0   0.248  -37.9172  -2.8556   -2.4961
 OL7  H542  H  HCH3  0   0.235  -37.9474  -2.6271   -4.2541
 OL7  H541  H  HCH3  0   0.235  -36.6975  -3.6472   -3.5103
 OL7  H551  H  HCH1  0   0.245  -34.1913   2.2561   -3.8469
 OL7  H561  H  HCH2  0   0.229  -33.0786   0.8865   -2.0702
 OL7  H562  H  HCH2  0   0.225  -31.6279   0.8145   -3.0418
 OL7  H572  H  HCH2  0   0.217  -32.9265   3.3481   -1.9390
 OL7  H571  H  HCH2  0   0.236  -31.4513   2.6047   -1.3547
 OL7  H581  H  HCH2  0   0.207  -30.3189   3.0458   -3.5018
 OL7  H582  H  HCH2  0   0.230  -30.9702   4.5424   -2.8634
 OL7  H592  H  HCH2  0   0.231  -31.4385   4.2802   -5.3116
 OL7  H591  H  HCH2  0   0.213  -32.9163   4.3903   -4.3772
 OL7  H601  H  HCH2  0   0.228  -31.6210   1.8379   -5.4305
 OL7  H602  H  HCH2  0   0.233  -33.0949   2.5700   -6.0391
 OL7  H081  H  HNH1  0   0.413  -26.4333   1.3540   -6.0693
 OL7  H131  H  HNH1  0   0.404  -32.6270  -0.0766   -6.8282
 OL7  H331  H  HNC1  0   0.442  -24.2841  -0.2767   -6.5177
 OL7  H501  H  HNH1  0   0.403  -35.0427   0.2405   -2.8926
 OL7  C31   C  CH3   0  -0.734  -29.5985   0.3615   -0.6947
 OL7  C51   C  C     0   0.754  -35.6457  -1.2591   -4.1334

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
 OL7  C44  C43   double    1.334  0.020  1.334
 OL7  C44  C45   single    1.497  0.020  1.497
 OL7  C43  C42   single    1.477  0.020  1.477
 OL7  C46  C45   single    1.530  0.020  1.530
 OL7  C46  C48   single    1.529  0.020  1.529
 OL7  O36  S35   double    1.451  0.020  1.451
 OL7  O34  C32   double    1.210  0.020  1.210
 OL7  C48  C17   single    1.535  0.020  1.535
 OL7  C42  C47   single    1.486  0.020  1.486
 OL7  C42  C09   single    1.531  0.020  1.531
 OL7  C47  C09   single    1.504  0.020  1.504
 OL7  O37  S35   double    1.453  0.020  1.453
 OL7  S35  N33   single    1.683  0.020  1.683
 OL7  S35  C38   single    1.769  0.020  1.769
 OL7  C32  C09   single    1.492  0.020  1.492
 OL7  C32  N33   single    1.372  0.020  1.372
 OL7  C09  N08   single    1.424  0.020  1.424
 OL7  C17  C16   single    1.527  0.020  1.527
 OL7  C40  C38   single    1.499  0.020  1.499
 OL7  C40  C39   single    1.491  0.020  1.491
 OL7  C38  C41   single    1.507  0.020  1.507
 OL7  C38  C39   single    1.504  0.020  1.504
 OL7  C16  C11   single    1.529  0.020  1.529
 OL7  O07  C06   double    1.215  0.020  1.215
 OL7  N08  C06   single    1.354  0.020  1.354
 OL7  O52  C51   double    1.215  0.020  1.215
 OL7  O12  C10   double    1.225  0.020  1.225
 OL7  C06  C01   single    1.522  0.020  1.522
 OL7  C11  C10   single    1.530  0.020  1.530
 OL7  C11  N13   single    1.444  0.020  1.444
 OL7  C54  O53   single    1.424  0.020  1.424
 OL7  C10  N05   single    1.340  0.020  1.340
 OL7  N13  C14   single    1.343  0.020  1.343
 OL7  C51  O53   single    1.334  0.020  1.334
 OL7  C51  N50   single    1.345  0.020  1.345
 OL7  N05  C01   single    1.454  0.020  1.454
 OL7  N05  C04   single    1.458  0.020  1.458
 OL7  C01  C02   single    1.533  0.020  1.533
 OL7  C14  C49   single    1.529  0.020  1.529
 OL7  C14  O15   double    1.220  0.020  1.220
 OL7  C49  N50   single    1.438  0.020  1.438
 OL7  C49  C55   single    1.542  0.020  1.542
 OL7  C04  C03   single    1.516  0.020  1.516
 OL7  C02  C03   single    1.521  0.020  1.521
 OL7  C55  C60   single    1.529  0.020  1.529
 OL7  C55  C56   single    1.530  0.020  1.530
 OL7  C03  O18   single    1.429  0.020  1.429
 OL7  C60  C59   single    1.526  0.020  1.526
 OL7  C56  C57   single    1.526  0.020  1.526
 OL7  O18  C19   single    1.330  0.020  1.330
 OL7  C59  C58   single    1.525  0.020  1.525
 OL7  C57  C58   single    1.524  0.020  1.524
 OL7  C19  N20   aromatic  1.292  0.020  1.292
 OL7  C19  C24   aromatic  1.440  0.020  1.440
 OL7  C31  C24   single    1.492  0.020  1.492
 OL7  N20  C21   aromatic  1.357  0.020  1.357
 OL7  C24  N23   aromatic  1.298  0.020  1.298
 OL7  C21  C25   aromatic  1.407  0.020  1.407
 OL7  C21  C22   aromatic  1.408  0.020  1.408
 OL7  N23  C22   aromatic  1.357  0.020  1.357
 OL7  C25  C26   aromatic  1.378  0.020  1.378
 OL7  C22  C28   aromatic  1.409  0.020  1.409
 OL7  C30  O29   single    1.415  0.020  1.415
 OL7  C26  O29   single    1.341  0.020  1.341
 OL7  C26  C27   aromatic  1.416  0.020  1.416
 OL7  C28  C27   aromatic  1.366  0.020  1.366
 OL7  C17  H172  single    0.970  0.020  1.090
 OL7  C17  H171  single    0.970  0.020  1.090
 OL7  C28  H281  single    0.930  0.020  1.080
 OL7  C01  H011  single    0.970  0.020  1.090
 OL7  C02  H021  single    0.970  0.020  1.090
 OL7  C02  H022  single    0.970  0.020  1.090
 OL7  C03  H031  single    0.970  0.020  1.090
 OL7  C04  H042  single    0.970  0.020  1.090
 OL7  C04  H041  single    0.970  0.020  1.090
 OL7  C11  H111  single    0.970  0.020  1.090
 OL7  C16  H161  single    0.970  0.020  1.090
 OL7  C16  H162  single    0.970  0.020  1.090
 OL7  C25  H251  single    0.930  0.020  1.080
 OL7  C27  H271  single    0.930  0.020  1.080
 OL7  C30  H303  single    0.970  0.020  1.090
 OL7  C30  H301  single    0.970  0.020  1.090
 OL7  C30  H302  single    0.970  0.020  1.090
 OL7  C31  H313  single    0.970  0.020  1.090
 OL7  C31  H311  single    0.970  0.020  1.090
 OL7  C31  H312  single    0.970  0.020  1.090
 OL7  C39  H391  single    0.970  0.020  1.090
 OL7  C39  H392  single    0.970  0.020  1.090
 OL7  C40  H402  single    0.970  0.020  1.090
 OL7  C40  H401  single    0.970  0.020  1.090
 OL7  C41  H411  single    0.970  0.020  1.090
 OL7  C41  H412  single    0.970  0.020  1.090
 OL7  C41  H413  single    0.970  0.020  1.090
 OL7  C42  H421  single    0.970  0.020  1.090
 OL7  C43  H431  single    0.930  0.020  1.080
 OL7  C44  H441  single    0.930  0.020  1.080
 OL7  C45  H451  single    0.970  0.020  1.090
 OL7  C45  H452  single    0.970  0.020  1.090
 OL7  C46  H461  single    0.970  0.020  1.090
 OL7  C46  H462  single    0.970  0.020  1.090
 OL7  C47  H472  single    0.970  0.020  1.090
 OL7  C47  H471  single    0.970  0.020  1.090
 OL7  C48  H482  single    0.970  0.020  1.090
 OL7  C48  H481  single    0.970  0.020  1.090
 OL7  C49  H491  single    0.970  0.020  1.090
 OL7  C54  H543  single    0.970  0.020  1.090
 OL7  C54  H542  single    0.970  0.020  1.090
 OL7  C54  H541  single    0.970  0.020  1.090
 OL7  C55  H551  single    0.970  0.020  1.090
 OL7  C56  H561  single    0.970  0.020  1.090
 OL7  C56  H562  single    0.970  0.020  1.090
 OL7  C57  H572  single    0.970  0.020  1.090
 OL7  C57  H571  single    0.970  0.020  1.090
 OL7  C58  H581  single    0.970  0.020  1.090
 OL7  C58  H582  single    0.970  0.020  1.090
 OL7  C59  H592  single    0.970  0.020  1.090
 OL7  C59  H591  single    0.970  0.020  1.090
 OL7  C60  H601  single    0.970  0.020  1.090
 OL7  C60  H602  single    0.970  0.020  1.090
 OL7  N08  H081  single    0.860  0.020  1.020
 OL7  N13  H131  single    0.860  0.020  1.020
 OL7  N33  H331  single    0.860  0.020  1.020
 OL7  N50  H501  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
 OL7  O12   C10  N05   121.15  3.000
 OL7  N05   C10  C11   119.03  3.000
 OL7  O12   C10  C11   119.79  3.000
 OL7  H171  C17  H172  105.83  3.000
 OL7  H171  C17  C48   108.59  3.000
 OL7  H172  C17  C48   109.86  3.000
 OL7  H171  C17  C16   110.43  3.000
 OL7  H172  C17  C16   107.89  3.000
 OL7  C48   C17  C16   113.94  3.000
 OL7  N20   C21  C25   119.50  3.000
 OL7  C25   C21  C22   120.41  3.000
 OL7  N20   C21  C22   120.08  3.000
 OL7  N23   C22  C28   120.21  3.000
 OL7  C28   C22  C21   118.95  3.000
 OL7  N23   C22  C21   120.84  3.000
 OL7  N23   C24  C31   120.05  3.000
 OL7  N23   C24  C19   119.26  3.000
 OL7  C31   C24  C19   120.69  3.000
 OL7  O29   C26  C27   115.24  3.000
 OL7  C27   C26  C25   120.21  3.000
 OL7  O29   C26  C25   124.55  3.000
 OL7  H281  C28  C27   120.63  3.000
 OL7  H281  C28  C22   118.92  3.000
 OL7  C27   C28  C22   120.46  3.000
 OL7  H011  C01  N05   110.68  3.000
 OL7  H011  C01  C06   110.61  3.000
 OL7  N05   C01  C06   109.66  3.000
 OL7  H011  C01  C02   110.90  3.000
 OL7  N05   C01  C02   103.29  3.000
 OL7  C06   C01  C02   111.49  3.000
 OL7  H022  C02  H021  108.00  3.000
 OL7  H022  C02  C03   113.89  3.000
 OL7  H021  C02  C03   108.06  3.000
 OL7  H022  C02  C01   112.69  3.000
 OL7  H021  C02  C01   110.68  3.000
 OL7  C03   C02  C01   103.41  3.000
 OL7  H031  C03  O18   110.56  3.000
 OL7  H031  C03  C04   112.24  3.000
 OL7  O18   C03  C04   106.82  3.000
 OL7  H031  C03  C02   113.24  3.000
 OL7  O18   C03  C02   110.70  3.000
 OL7  C04   C03  C02   102.89  3.000
 OL7  H041  C04  H042  108.91  3.000
 OL7  H041  C04  N05   111.65  3.000
 OL7  H042  C04  N05   111.73  3.000
 OL7  H041  C04  C03   109.34  3.000
 OL7  H042  C04  C03   112.08  3.000
 OL7  N05   C04  C03   103.06  3.000
 OL7  O07   C06  N08   122.16  3.000
 OL7  N08   C06  C01   116.05  3.000
 OL7  O07   C06  C01   121.70  3.000
 OL7  N08   C09  C47   117.47  3.000
 OL7  N08   C09  C42   115.33  3.000
 OL7  C47   C09  C42    58.64  3.000
 OL7  N08   C09  C32   116.60  3.000
 OL7  C47   C09  C32   117.10  3.000
 OL7  C42   C09  C32   119.17  3.000
 OL7  H111  C11  N13   107.84  3.000
 OL7  H111  C11  C16   108.53  3.000
 OL7  N13   C11  C16   110.65  3.000
 OL7  H111  C11  C10   111.63  3.000
 OL7  N13   C11  C10   109.06  3.000
 OL7  C16   C11  C10   109.13  3.000
 OL7  O15   C14  N13   123.27  3.000
 OL7  O15   C14  C49   121.74  3.000
 OL7  N13   C14  C49   114.97  3.000
 OL7  H162  C16  H161  106.34  3.000
 OL7  H162  C16  C11   107.99  3.000
 OL7  H161  C16  C11   109.35  3.000
 OL7  H162  C16  C17   109.33  3.000
 OL7  H161  C16  C17   111.03  3.000
 OL7  C11   C16  C17   112.57  3.000
 OL7  O18   C19  N20   121.18  3.000
 OL7  N20   C19  C24   123.27  3.000
 OL7  O18   C19  C24   115.55  3.000
 OL7  H251  C25  C26   122.55  3.000
 OL7  H251  C25  C21   117.93  3.000
 OL7  C26   C25  C21   119.52  3.000
 OL7  H271  C27  C28   120.53  3.000
 OL7  H271  C27  C26   119.02  3.000
 OL7  C28   C27  C26   120.45  3.000
 OL7  H302  C30  H301  108.86  3.000
 OL7  H302  C30  H303  108.89  3.000
 OL7  H301  C30  H303  108.95  3.000
 OL7  H302  C30  O29   111.79  3.000
 OL7  H301  C30  O29   111.77  3.000
 OL7  H303  C30  O29   106.49  3.000
 OL7  O34   C32  N33   122.48  3.000
 OL7  N33   C32  C09   113.86  3.000
 OL7  O34   C32  C09   123.65  3.000
 OL7  S35   C38  C41   113.78  3.000
 OL7  C41   C38  C40   120.58  3.000
 OL7  S35   C38  C40   115.65  3.000
 OL7  C41   C38  C39   121.16  3.000
 OL7  C40   C38  C39    59.52  3.000
 OL7  S35   C38  C39   115.77  3.000
 OL7  H392  C39  H391  114.46  3.000
 OL7  H392  C39  C40   117.81  3.000
 OL7  H391  C39  C40   118.93  3.000
 OL7  H392  C39  C38   119.55  3.000
 OL7  H391  C39  C38   115.46  3.000
 OL7  C40   C39  C38    60.08  3.000
 OL7  H401  C40  H402  114.49  3.000
 OL7  H401  C40  C39   117.96  3.000
 OL7  H402  C40  C39   118.93  3.000
 OL7  H401  C40  C38   119.32  3.000
 OL7  H402  C40  C38   115.29  3.000
 OL7  C39   C40  C38    60.40  3.000
 OL7  H413  C41  H412  108.40  3.000
 OL7  H413  C41  H411  107.82  3.000
 OL7  H412  C41  H411  107.82  3.000
 OL7  H413  C41  C38   111.43  3.000
 OL7  H412  C41  C38   112.34  3.000
 OL7  H411  C41  C38   108.88  3.000
 OL7  H421  C42  C47   113.95  3.000
 OL7  H421  C42  C43   114.45  3.000
 OL7  C47   C42  C43   123.30  3.000
 OL7  H421  C42  C09   109.51  3.000
 OL7  C47   C42  C09    59.76  3.000
 OL7  C43   C42  C09   124.83  3.000
 OL7  H431  C43  C44   118.43  3.000
 OL7  H431  C43  C42   117.22  3.000
 OL7  C44   C43  C42   124.29  3.000
 OL7  H441  C44  C45   115.22  3.000
 OL7  H441  C44  C43   117.09  3.000
 OL7  C45   C44  C43   127.69  3.000
 OL7  H452  C45  H451  106.66  3.000
 OL7  H452  C45  C46   108.70  3.000
 OL7  H451  C45  C46   109.70  3.000
 OL7  H452  C45  C44   109.11  3.000
 OL7  H451  C45  C44   111.00  3.000
 OL7  C46   C45  C44   111.52  3.000
 OL7  H462  C46  H461  106.42  3.000
 OL7  H462  C46  C48   109.04  3.000
 OL7  H461  C46  C48   108.79  3.000
 OL7  H462  C46  C45   108.52  3.000
 OL7  H461  C46  C45   108.97  3.000
 OL7  C48   C46  C45   114.78  3.000
 OL7  H471  C47  H472  114.58  3.000
 OL7  H471  C47  C42   118.77  3.000
 OL7  H472  C47  C42   118.39  3.000
 OL7  H471  C47  C09   116.84  3.000
 OL7  H472  C47  C09   116.47  3.000
 OL7  C42   C47  C09    61.60  3.000
 OL7  H481  C48  H482  105.85  3.000
 OL7  H481  C48  C46   107.69  3.000
 OL7  H482  C48  C46   109.58  3.000
 OL7  H481  C48  C17   109.14  3.000
 OL7  H482  C48  C17   109.98  3.000
 OL7  C46   C48  C17   114.25  3.000
 OL7  H491  C49  N50   109.14  3.000
 OL7  H491  C49  C55   107.19  3.000
 OL7  N50   C49  C55   109.57  3.000
 OL7  H491  C49  C14   109.10  3.000
 OL7  C55   C49  C14   111.70  3.000
 OL7  N50   C49  C14   110.07  3.000
 OL7  H541  C54  H542  109.17  3.000
 OL7  H541  C54  H543  109.10  3.000
 OL7  H542  C54  H543  109.13  3.000
 OL7  H541  C54  O53   111.72  3.000
 OL7  H542  C54  O53   111.80  3.000
 OL7  H543  C54  O53   105.82  3.000
 OL7  H551  C55  C60   107.06  3.000
 OL7  H551  C55  C56   107.69  3.000
 OL7  C60   C55  C56   110.19  3.000
 OL7  H551  C55  C49   104.88  3.000
 OL7  C56   C55  C49   114.33  3.000
 OL7  C60   C55  C49   112.20  3.000
 OL7  H562  C56  H561  106.06  3.000
 OL7  H562  C56  C57   109.32  3.000
 OL7  H561  C56  C57   109.65  3.000
 OL7  H562  C56  C55   109.69  3.000
 OL7  H561  C56  C55   111.26  3.000
 OL7  C57   C56  C55   110.74  3.000
 OL7  H571  C57  H572  106.41  3.000
 OL7  H571  C57  C58   110.28  3.000
 OL7  H572  C57  C58   109.54  3.000
 OL7  H571  C57  C56   109.70  3.000
 OL7  H572  C57  C56   109.34  3.000
 OL7  C58   C57  C56   111.44  3.000
 OL7  H582  C58  H581  106.42  3.000
 OL7  H582  C58  C59   110.38  3.000
 OL7  H581  C58  C59   109.08  3.000
 OL7  H582  C58  C57   110.32  3.000
 OL7  H581  C58  C57   109.32  3.000
 OL7  C59   C58  C57   111.19  3.000
 OL7  H591  C59  H592  106.41  3.000
 OL7  H591  C59  C60   109.53  3.000
 OL7  H592  C59  C60   109.71  3.000
 OL7  H591  C59  C58   109.55  3.000
 OL7  H592  C59  C58   110.26  3.000
 OL7  C60   C59  C58   111.25  3.000
 OL7  H602  C60  H601  106.58  3.000
 OL7  H602  C60  C59   110.11  3.000
 OL7  H601  C60  C59   108.75  3.000
 OL7  H602  C60  C55   109.95  3.000
 OL7  H601  C60  C55   110.27  3.000
 OL7  C59   C60  C55   111.08  3.000
 OL7  C04   N05  C01   112.50  3.000
 OL7  C04   N05  C10   127.97  3.000
 OL7  C01   N05  C10   119.51  3.000
 OL7  H081  N08  C09   118.69  3.000
 OL7  H081  N08  C06   119.55  3.000
 OL7  C09   N08  C06   119.61  3.000
 OL7  H131  N13  C14   119.24  3.000
 OL7  H131  N13  C11   117.78  3.000
 OL7  C14   N13  C11   122.78  3.000
 OL7  C19   N20  C21   117.53  3.000
 OL7  C24   N23  C22   119.02  3.000
 OL7  H331  N33  S35   116.17  3.000
 OL7  H331  N33  C32   118.86  3.000
 OL7  S35   N33  C32   124.08  3.000
 OL7  H501  N50  C51   119.36  3.000
 OL7  H501  N50  C49   119.41  3.000
 OL7  C51   N50  C49   120.78  3.000
 OL7  C19   O18  C03   118.53  3.000
 OL7  C30   O29  C26   118.43  3.000
 OL7  C54   O53  C51   116.83  3.000
 OL7  O37   S35  O36   118.67  3.000
 OL7  O37   S35  N33   109.33  3.000
 OL7  O36   S35  N33   108.02  3.000
 OL7  N33   S35  C38    98.23  3.000
 OL7  O37   S35  C38   110.51  3.000
 OL7  O36   S35  C38   110.11  3.000
 OL7  H312  C31  H311  106.83  3.000
 OL7  H312  C31  H313  108.69  3.000
 OL7  H311  C31  H313  108.55  3.000
 OL7  H312  C31  C24   111.55  3.000
 OL7  H311  C31  C24   111.40  3.000
 OL7  H313  C31  C24   109.70  3.000
 OL7  O53   C51  O52   124.34  3.000
 OL7  O53   C51  N50   111.49  3.000
 OL7  O52   C51  N50   124.17  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
 OL7  CONST_01  C24   C19  N20  C21     0.00   0.0  0
 OL7  CONST_02  C27   C26  C25  C21     0.00   0.0  0
 OL7  CONST_03  C24   N23  C22  C21     0.00   0.0  0
 OL7  CONST_04  C27   C28  C22  C21     0.00   0.0  0
 OL7  CONST_05  C19   N20  C21  C22     0.00   0.0  0
 OL7  CONST_06  C26   C25  C21  C22     0.00   0.0  0
 OL7  CONST_07  C19   C24  N23  C22     0.00   0.0  0
 OL7  CONST_08  C26   C27  C28  C22     0.00   0.0  0
 OL7  CONST_09  C28   C22  N23  C24   180.00   0.0  0
 OL7  CONST_10  N20   C21  C25  C26   180.00   0.0  0
 OL7  CONST_11  N20   C21  C22  C28   180.00   0.0  0
 OL7  CONST_12  C25   C21  C22  C28     0.00   0.0  0
 OL7  CONST_13  C25   C26  C27  C28     0.00   0.0  0
 OL7  CONST_14  C25   C21  N20  C19   180.00   0.0  0
 OL7  CONST_15  N23   C22  C21  C25   180.00   0.0  0
 OL7  CONST_16  N23   C22  C28  C27   180.00   0.0  0
 OL7  CONST_17  N23   C24  C19  N20     0.00   0.0  0
 OL7  CONST_18  N23   C22  C21  N20     0.00   0.0  0
 OL7  CONST_19  C09   N08  C06  C01   180.00   0.0  0
 OL7  CONST_20  C11   C10  N05  C01   180.00   0.0  0
 OL7  CONST_21  C11   C10  N05  C04     0.00   0.0  0
 OL7  CONST_22  O18   C19  N20  C21   180.00   0.0  0
 OL7  CONST_23  O29   C26  C25  C21   180.00   0.0  0
 OL7  CONST_24  C31   C24  N23  C22   180.00   0.0  0
 OL7  CONST_25  O29   C26  C27  C28   180.00   0.0  0
 OL7  CONST_26  N20   C19  C24  C31   180.00   0.0  0
 OL7  CONST_27  O18   C19  C24  N23   180.00   0.0  0
 OL7  CONST_28  O12   C10  N05  C01     0.00   0.0  0
 OL7  CONST_29  O12   C10  N05  C04   180.00   0.0  0
 OL7  CONST_30  O07   C06  N08  C09     0.00   0.0  0
 OL7  CONST_31  H281  C28  C22  C21   180.00   0.0  0
 OL7  CONST_32  H251  C25  C21  C22   180.00   0.0  0
 OL7  CONST_33  H271  C27  C28  C22   180.00   0.0  0
 OL7  CONST_34  H081  N08  C06  C01     0.00   0.0  0
 OL7  CONST_35  S35   N33  C32  C09   180.00   0.0  0
 OL7  CONST_36  C49   C14  N13  C11   180.00   0.0  0
 OL7  CONST_37  O15   C14  N13  C11     0.00   0.0  0
 OL7  CONST_38  H331  N33  C32  C09     0.00   0.0  0
 OL7  CONST_39  S35   N33  C32  O34     0.00   0.0  0
 OL7  CONST_40  H131  N13  C14  C49     0.00   0.0  0
 OL7  Var_01    C45   C44  C43  C42    -4.00   0.0  0
 OL7  Var_02    C03   C04  N05  C10  -161.49  30.0  3
 OL7  Var_03    C45   C46  C48  C17   -64.12  30.0  1
 OL7  Var_04    C42   C09  N08  C06    67.29  30.0  1
 OL7  Var_05    C44   C43  C42  C09   119.15  30.0  1
 OL7  Var_06    C43   C42  C47  C09  -114.08  30.0  3
 OL7  Var_07    C48   C17  C16  C11  -169.42  30.0  1
 OL7  Var_08    C46   C48  C17  C16    98.26  30.0  1
 OL7  Var_09    N08   C09  C47  C42  -104.36  30.0  3
 OL7  Var_10    C46   C45  C44  C43  -119.21  30.0  1
 OL7  Var_11    C48   C46  C45  C44  -177.57  30.0  1
 OL7  Var_12    C58   C59  C60  C55    56.11  30.0  1
 OL7  Var_13    C58   C57  C56  C55   -56.38  30.0  1
 OL7  Var_14    C59   C58  C57  C56    55.04  30.0  1
 OL7  Var_15    C60   C59  C58  C57   -54.75  30.0  1
 OL7  Var_16    N20   C19  O18  C03    -2.93  30.0  2
 OL7  Var_17    S35   C38  C40  C39   106.08  30.0  1
 OL7  Var_18    H431  C43  C44  C45   178.92   0.0  0
 OL7  Var_19    H391  C39  C40  C38   104.40  30.0  1
 OL7  Var_20    O36   S35  C38  C39   173.54  30.0  3
 OL7  Var_21    O34   C32  C09  C42    28.13  30.0  1
 OL7  Var_22    H313  C31  C24  C19  -178.93  30.0  2
 OL7  Var_23    H411  C41  C38  C39   -30.01  30.0  3
 OL7  Var_24    C38   S35  N33  C32  -160.51  30.0  1
 OL7  Var_25    H303  C30  O29  C26   179.52  30.0  3
 OL7  Var_26    O52   C51  N50  C49    -3.63  30.0  1
 OL7  Var_27    H543  C54  O53  C51  -179.77  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 OL7  chir_01  C01  C06  N05  C02  negativ
 OL7  chir_02  C03  O18  C02  C04  positiv
 OL7  chir_04  C11  C16  C10  N13  negativ
 OL7  chir_07  C49  C14  N50  C55  negativ
 OL7  chir_08  C55  C56  C60  C49  negativ
 OL7  chir_09  C09  C47  C32  N08  both
 OL7  chir_10  C38  C39  C41  C40  both
 OL7  chir_11  C42  C43  C47  C09  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
 OL7  plan-1  C42   0.020
 OL7  plan-1  C43   0.020
 OL7  plan-1  C44   0.020
 OL7  plan-1  C45   0.020
 OL7  plan-1  H431  0.020
 OL7  plan-1  H441  0.020
 OL7  plan-2  N50   0.020
 OL7  plan-2  O52   0.020
 OL7  plan-2  O53   0.020
 OL7  plan-2  C51   0.020
 OL7  plan-3  C10   0.020
 OL7  plan-3  C01   0.020
 OL7  plan-3  C04   0.020
 OL7  plan-3  C11   0.020
 OL7  plan-3  N05   0.020
 OL7  plan-3  O12   0.020
 OL7  plan-4  C01   0.020
 OL7  plan-4  C06   0.020
 OL7  plan-4  C09   0.020
 OL7  plan-4  N08   0.020
 OL7  plan-4  O07   0.020
 OL7  plan-4  H081  0.020
 OL7  plan-5  C11   0.020
 OL7  plan-5  C14   0.020
 OL7  plan-5  C49   0.020
 OL7  plan-5  N13   0.020
 OL7  plan-5  O15   0.020
 OL7  plan-5  H131  0.020
 OL7  plan-6  C21   0.020
 OL7  plan-6  C22   0.020
 OL7  plan-6  C24   0.020
 OL7  plan-6  C26   0.020
 OL7  plan-6  C28   0.020
 OL7  plan-6  C19   0.020
 OL7  plan-6  C25   0.020
 OL7  plan-6  C27   0.020
 OL7  plan-6  N20   0.020
 OL7  plan-6  N23   0.020
 OL7  plan-6  O18   0.020
 OL7  plan-6  O29   0.020
 OL7  plan-6  H281  0.020
 OL7  plan-6  H251  0.020
 OL7  plan-6  H271  0.020
 OL7  plan-6  C31   0.020
 OL7  plan-7  C09   0.020
 OL7  plan-7  C32   0.020
 OL7  plan-7  N33   0.020
 OL7  plan-7  O34   0.020
 OL7  plan-7  S35   0.020
 OL7  plan-7  H331  0.020

