# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 09:08:32 2022
#   Inital geometry file: a 317 line input string
#   Ligand name: a 2 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c3ccc(CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)c4ccc(F)nc4)cc3)C(O)=O)C(O)=O
#
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
 9OT  9OT  '(2~{S})-2-[[(2~{S})-6-[[(2~{S})-2-[[4-[[[(2~{S})-2-[[(2~{S})-2-[(6-fluoranylpyridin-3-yl)carbonylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]methyl]phenyl]carbonylamino]-3-naphthalen-2-yl-propanoyl]amino]-1-oxidanyl-1-oxidanylidene-hexan-2-yl]carbamoylamino]pentanedioic acid'  ligand  124  74  .  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_9OT
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
 9OT  OAQ  O  OC    -1  -0.625  15.2795  44.5203  40.2767
 9OT  CAP  C  C      0   0.414  16.0925  43.6665  40.6889
 9OT  OAR  O  O      0  -0.603  15.9837  42.4288  40.5842
 9OT  CAO  C  CH2    0  -0.601  17.3514  44.2252  41.3883
 9OT  CAI  C  CH2    0  -0.417  18.3221  43.1806  41.9208
 9OT  CAF  C  CH1    0  -0.201  19.6115  43.7330  42.5349
 9OT  CAG  C  C      0   0.412  20.4760  44.4676  41.4755
 9OT  OAM  O  O      0  -0.615  20.9795  43.7372  40.5971
 9OT  OAL  O  OC    -1  -0.603  20.5868  45.7056  41.5750
 9OT  NAE  N  NH1    0  -0.667  19.3138  44.5512  43.6951
 9OT  CAD  C  C      0   0.718  20.3537  44.9232  44.5098
 9OT  OAH  O  O      0  -0.555  21.3928  44.2695  44.5836
 9OT  N    N  NH1    0  -0.679  20.1309  46.0226  45.2626
 9OT  CA   C  CH1    0  -0.188  21.1191  46.6053  46.1353
 9OT  C    C  C      0   0.416  20.4326  47.5330  47.1699
 9OT  OXT  O  OC     0  -0.599  21.1810  47.9903  48.0524
 9OT  O    O  O     -1  -0.601  19.2076  47.7366  47.0387
 9OT  CB   C  CH2    0  -0.438  22.2385  47.3150  45.3545
 9OT  CAS  C  CH2    0  -0.437  21.7930  48.3414  44.3160
 9OT  CAT  C  CH2    0  -0.450  21.3247  49.6766  44.8794
 9OT  CAU  C  CH2    0  -0.297  20.9425  50.6914  43.8067
 9OT  NAV  N  NH1    0  -0.622  21.9848  50.9883  42.8410
 9OT  CBI  C  C      0   0.582  23.0387  51.7681  43.0952
 9OT  OBK  O  O      0  -0.489  23.2319  52.3267  44.1676
 9OT  CBH  C  CH1    0  -0.229  24.0256  51.9408  41.9412
 9OT  CBG  C  CH2    0  -0.513  25.2523  51.0251  42.1102
 9OT  CAW  C  CR6    0   0.129  24.9660  49.5520  42.1746
 9OT  CBB  C  CR16   0  -0.384  25.4831  48.7875  43.1881
 9OT  CBA  C  CR6    0   0.143  25.2836  47.3883  43.2411
 9OT  CBF  C  C1     0  -0.312  25.8348  46.5938  44.2730
 9OT  CBE  C  C1     0  -0.258  25.6272  45.2411  44.2962
 9OT  CBD  C  C1     0  -0.256  24.8528  44.6217  43.2932
 9OT  CBC  C  C1     0  -0.309  24.3001  45.3669  42.2869
 9OT  CAZ  C  CR6    0   0.097  24.5076  46.7644  42.2321
 9OT  CAY  C  CR16   0  -0.296  23.9672  47.5686  41.2009
 9OT  CAX  C  CR16   0  -0.309  24.2022  48.9145  41.1652
 9OT  NBJ  N  NH1    0  -0.644  24.4598  53.3148  41.9259
 9OT  CBL  C  C      0   0.526  24.5770  54.0675  40.8135
 9OT  OBN  O  O      0  -0.482  24.2084  53.7023  39.7077
 9OT  CBM  C  C      0  -0.044  25.2427  55.3849  41.0360
 9OT  CBS  C  C1     0  -0.281  25.1520  56.0765  42.2435
 9OT  CBR  C  C1     0  -0.266  25.9214  57.2048  42.4611
 9OT  CBO  C  C1     0  -0.243  26.0534  55.8900  40.0275
 9OT  CBP  C  C1     0  -0.289  26.8386  57.0097  40.2574
 9OT  CBQ  C  C      0   0.103  26.8061  57.6580  41.4852
 9OT  CBT  C  CH2    0  -0.380  27.7924  58.7480  41.8136
 9OT  NBU  N  NH1    0  -0.613  28.7790  58.2497  42.7481
 9OT  CCG  C  C      0   0.536  28.8520  58.6141  44.0378
 9OT  OCH  O  O      0  -0.492  28.2021  59.5246  44.5306
 9OT  CCA  C  CH1    0  -0.171  29.8912  57.8615  44.8671
 9OT  CCB  C  CH2    0  -0.463  31.2480  58.5637  44.7370
 9OT  CCC  C  CH2    0  -0.595  32.3286  58.0382  45.6808
 9OT  CCD  C  C      0   0.451  33.1169  56.7850  45.2496
 9OT  OCF  O  O      0  -0.583  34.1639  56.5557  45.8702
 9OT  OCE  O  OC    -1  -0.603  32.6497  56.0791  44.3143
 9OT  NBZ  N  NH1    0  -0.694  30.0239  56.4724  44.4994
 9OT  CBY  C  C      0   0.536  29.0545  55.5872  44.7515
 9OT  OCI  O  O      0  -0.487  27.9443  55.8957  45.1695
 9OT  CBX  C  CH1    0  -0.191  29.4312  54.1353  44.4601
 9OT  CBW  C  CH2    0  -0.435  29.5825  53.8815  42.9520
 9OT  CBV  C  CH2    0  -0.564  28.2985  54.0491  42.1508
 9OT  CCK  C  C      0   0.427  28.4994  53.7141  40.6611
 9OT  OCM  O  O      0  -0.612  29.4506  54.2886  40.0907
 9OT  OCL  O  OC    -1  -0.603  27.7074  52.9023  40.1378
 9OT  NCJ  N  NH1    0  -0.668  28.4342  53.2895  45.0730
 9OT  CCN  C  C      0   0.546  28.6415  51.9944  45.3427
 9OT  OCO  O  O      0  -0.482  29.7026  51.4232  45.1289
 9OT  CCP  C  CR6    0  -0.134  27.4956  51.2516  45.9524
 9OT  CCU  C  CR16   0  -0.175  26.1598  51.6429  45.8618
 9OT  CCT  C  CR16   0  -0.452  25.1779  50.8714  46.4518
 9OT  CCS  C  CR6    0   0.591  25.6012  49.7346  47.1164
 9OT  FCV  F  F      0  -0.293  24.6917  48.9665  47.7149
 9OT  NCR  N  N      0  -0.420  26.8347  49.3247  47.2095
 9OT  CCQ  C  CR16   0  -0.047  27.7701  50.0697  46.6301
 9OT  H2   H  HCH2   0   0.220  17.8583  44.8892  40.6789
 9OT  H3   H  HCH2   0   0.211  17.0097  44.8821  42.1961
 9OT  H4   H  HCH2   0   0.206  17.8180  42.5637  42.6702
 9OT  H5   H  HCH2   0   0.209  18.6051  42.5035  41.1140
 9OT  H6   H  HCH1   0   0.226  20.1864  42.8715  42.8819
 9OT  H8   H  HNH1   0   0.365  18.6484  45.2871  43.5107
 9OT  H9   H  HNH1   0   0.369  19.2392  46.4944  45.2535
 9OT  H10  H  HCH1   0   0.225  21.5973  45.8069  46.7136
 9OT  H12  H  HCH2   0   0.228  22.8264  46.5517  44.8413
 9OT  H13  H  HCH2   0   0.210  22.9177  47.7815  46.0714
 9OT  H14  H  HCH2   0   0.236  22.6374  48.5233  43.6468
 9OT  H15  H  HCH2   0   0.203  21.0091  47.9075  43.6867
 9OT  H16  H  HCH2   0   0.232  20.4395  49.5418  45.5030
 9OT  H17  H  HCH2   0   0.224  22.0987  50.0981  45.5258
 9OT  H18  H  HCH2   0   0.247  20.6199  51.6218  44.2779
 9OT  H19  H  HCH2   0   0.246  20.0929  50.3153  43.2361
 9OT  H20  H  HNH1   0   0.406  21.9074  50.5700  41.9283
 9OT  H21  H  HCH1   0   0.281  23.5381  51.7334  40.9883
 9OT  H22  H  HCH2   0   0.276  25.9242  51.2393  41.2743
 9OT  H23  H  HCH2   0   0.255  25.7846  51.3294  43.0146
 9OT  H24  H  HCR6   0   0.245  26.0753  49.2564  43.9665
 9OT  H25  H  H      0   0.249  26.4247  47.0728  45.0460
 9OT  H26  H  H      0   0.254  26.0551  44.6403  45.0884
 9OT  H27  H  H      0   0.253  24.6916  43.5521  43.3266
 9OT  H28  H  H      0   0.248  23.6987  44.8923  41.5204
 9OT  H29  H  HCR6   0   0.251  23.3690  47.0987  40.4291
 9OT  H30  H  HCR6   0   0.256  23.7984  49.5009  40.3478
 9OT  H31  H  HNH1   0   0.409  24.8944  53.6413  42.7755
 9OT  H32  H  H      0   0.260  24.4852  55.7390  43.0281
 9OT  H33  H  H      0   0.253  25.8585  57.7184  43.4125
 9OT  H34  H  H      0   0.254  26.1186  55.3741  39.0795
 9OT  H35  H  H      0   0.255  27.5103  57.3598  39.4829
 9OT  H36  H  HCH2   0   0.266  28.2912  59.0955  40.9071
 9OT  H37  H  HCH2   0   0.267  27.2972  59.6069  42.2640
 9OT  H38  H  HNH1   0   0.401  29.3167  57.4467  42.4561
 9OT  H39  H  HCH1   0   0.259  29.5596  57.9489  45.9078
 9OT  H40  H  HCH2   0   0.238  31.5882  58.5171  43.6992
 9OT  H41  H  HCH2   0   0.249  31.0806  59.6197  44.9583
 9OT  H42  H  HCH2   0   0.240  31.8885  57.8385  46.6651
 9OT  H43  H  HCH2   0   0.242  33.0571  58.8334  45.8557
 9OT  H45  H  HNH1   0   0.441  31.0012  56.1664  44.3086
 9OT  H46  H  HCH1   0   0.279  30.4000  53.9407  44.9321
 9OT  H47  H  HCH2   0   0.236  29.9690  52.8674  42.8270
 9OT  H48  H  HCH2   0   0.232  30.3557  54.5472  42.5647
 9OT  H49  H  HCH2   0   0.231  27.9475  55.0848  42.2220
 9OT  H50  H  HCH2   0   0.208  27.5077  53.4234  42.5699
 9OT  H52  H  HNH1   0   0.406  27.5742  53.7448  45.3417
 9OT  H53  H  HCR6   0   0.288  25.8586  52.5259  45.3129
 9OT  H54  H  HCR6   0   0.304  24.1329  51.1354  46.3867
 9OT  H55  H  HCR6   0   0.282  28.7883  49.7118  46.7155

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
 9OT  OAM  CAG  deloc     1.248  0.020  1.248
 9OT  OAR  CAP  deloc     1.247  0.020  1.247
 9OT  OBN  CBL  double    1.221  0.020  1.221
 9OT  CBO  CBP  aromatic  1.387  0.020  1.387
 9OT  CBO  CBM  aromatic  1.389  0.020  1.389
 9OT  CAG  OAL  deloc     1.247  0.020  1.247
 9OT  CAG  CAF  single    1.552  0.020  1.552
 9OT  CBP  CBQ  aromatic  1.389  0.020  1.389
 9OT  CAP  OAQ  deloc     1.249  0.020  1.249
 9OT  CAP  CAO  single    1.545  0.020  1.545
 9OT  CAO  CAI  single    1.522  0.020  1.522
 9OT  CBL  CBM  single    1.493  0.020  1.493
 9OT  CBL  NBJ  single    1.348  0.020  1.348
 9OT  CAI  CAF  single    1.531  0.020  1.531
 9OT  CAX  CAY  aromatic  1.367  0.020  1.367
 9OT  CAX  CAW  aromatic  1.417  0.020  1.417
 9OT  CAY  CAZ  aromatic  1.415  0.020  1.415
 9OT  CBM  CBS  aromatic  1.395  0.020  1.395
 9OT  OCM  CCK  deloc     1.249  0.020  1.249
 9OT  CAF  NAE  single    1.450  0.020  1.450
 9OT  CBT  CBQ  single    1.506  0.020  1.506
 9OT  CBT  NBU  single    1.447  0.020  1.447
 9OT  CBQ  CBR  aromatic  1.393  0.020  1.393
 9OT  CBG  CBH  single    1.540  0.020  1.540
 9OT  CBG  CAW  single    1.502  0.020  1.502
 9OT  NBJ  CBH  single    1.441  0.020  1.441
 9OT  CBH  CBI  single    1.528  0.020  1.528
 9OT  CAW  CBB  aromatic  1.371  0.020  1.371
 9OT  CCK  OCL  deloc     1.249  0.020  1.249
 9OT  CCK  CBV  single    1.540  0.020  1.540
 9OT  NBU  CCG  single    1.342  0.020  1.342
 9OT  CBS  CBR  aromatic  1.383  0.020  1.383
 9OT  CAZ  CBC  aromatic  1.414  0.020  1.414
 9OT  CAZ  CBA  aromatic  1.418  0.020  1.418
 9OT  OAH  CAD  double    1.230  0.020  1.230
 9OT  CBC  CBD  aromatic  1.369  0.020  1.369
 9OT  OCF  CCD  deloc     1.238  0.020  1.238
 9OT  NAE  CAD  single    1.372  0.020  1.372
 9OT  OCE  CCD  deloc     1.262  0.020  1.262
 9OT  CAD  N    single    1.351  0.020  1.351
 9OT  CCD  CCC  single    1.542  0.020  1.542
 9OT  NAV  CBI  single    1.335  0.020  1.335
 9OT  NAV  CAU  single    1.452  0.020  1.452
 9OT  CBV  CBW  single    1.523  0.020  1.523
 9OT  CBW  CBX  single    1.537  0.020  1.537
 9OT  CAS  CB   single    1.527  0.020  1.527
 9OT  CAS  CAT  single    1.523  0.020  1.523
 9OT  CBI  OBK  double    1.224  0.020  1.224
 9OT  CCG  OCH  double    1.222  0.020  1.222
 9OT  CCG  CCA  single    1.528  0.020  1.528
 9OT  CBB  CBA  aromatic  1.414  0.020  1.414
 9OT  CB   CA   single    1.538  0.020  1.538
 9OT  CBA  CBF  aromatic  1.414  0.020  1.414
 9OT  CBD  CBE  aromatic  1.410  0.020  1.410
 9OT  N    CA   single    1.441  0.020  1.441
 9OT  CCB  CCA  single    1.533  0.020  1.533
 9OT  CCB  CCC  single    1.528  0.020  1.528
 9OT  CCA  NBZ  single    1.443  0.020  1.443
 9OT  NBZ  CBY  single    1.337  0.020  1.337
 9OT  CAU  CAT  single    1.525  0.020  1.525
 9OT  CA   C    single    1.550  0.020  1.550
 9OT  CBX  CBY  single    1.528  0.020  1.528
 9OT  CBX  NCJ  single    1.444  0.020  1.444
 9OT  CBF  CBE  aromatic  1.369  0.020  1.369
 9OT  CBY  OCI  double    1.226  0.020  1.226
 9OT  C    O    deloc     1.249  0.020  1.249
 9OT  C    OXT  deloc     1.244  0.020  1.244
 9OT  NCJ  CCN  single    1.339  0.020  1.339
 9OT  OCO  CCN  double    1.224  0.020  1.224
 9OT  CCN  CCP  single    1.496  0.020  1.496
 9OT  CCP  CCU  aromatic  1.395  0.020  1.395
 9OT  CCP  CCQ  aromatic  1.390  0.020  1.390
 9OT  CCU  CCT  aromatic  1.381  0.020  1.381
 9OT  CCQ  NCR  aromatic  1.329  0.020  1.329
 9OT  CCT  CCS  aromatic  1.383  0.020  1.383
 9OT  NCR  CCS  aromatic  1.303  0.020  1.303
 9OT  CCS  FCV  single    1.332  0.020  1.332
 9OT  CAO  H2   single    0.970  0.020  1.090
 9OT  CAO  H3   single    0.970  0.020  1.090
 9OT  CAI  H4   single    0.970  0.020  1.090
 9OT  CAI  H5   single    0.970  0.020  1.090
 9OT  CAF  H6   single    0.970  0.020  1.090
 9OT  NAE  H8   single    0.890  0.020  1.040
 9OT  N    H9   single    0.860  0.020  1.020
 9OT  CA   H10  single    0.970  0.020  1.090
 9OT  CB   H12  single    0.970  0.020  1.090
 9OT  CB   H13  single    0.970  0.020  1.090
 9OT  CAS  H14  single    0.970  0.020  1.090
 9OT  CAS  H15  single    0.970  0.020  1.090
 9OT  CAT  H16  single    0.970  0.020  1.090
 9OT  CAT  H17  single    0.970  0.020  1.090
 9OT  CAU  H18  single    0.970  0.020  1.090
 9OT  CAU  H19  single    0.970  0.020  1.090
 9OT  NAV  H20  single    0.860  0.020  1.020
 9OT  CBH  H21  single    0.970  0.020  1.090
 9OT  CBG  H22  single    0.970  0.020  1.090
 9OT  CBG  H23  single    0.970  0.020  1.090
 9OT  CBB  H24  single    0.930  0.020  1.080
 9OT  CBF  H25  single    0.930  0.020  1.080
 9OT  CBE  H26  single    0.930  0.020  1.080
 9OT  CBD  H27  single    0.930  0.020  1.080
 9OT  CBC  H28  single    0.930  0.020  1.080
 9OT  CAY  H29  single    0.930  0.020  1.080
 9OT  CAX  H30  single    0.930  0.020  1.080
 9OT  NBJ  H31  single    0.860  0.020  1.020
 9OT  CBS  H32  single    0.930  0.020  1.080
 9OT  CBR  H33  single    0.930  0.020  1.080
 9OT  CBO  H34  single    0.930  0.020  1.080
 9OT  CBP  H35  single    0.930  0.020  1.080
 9OT  CBT  H36  single    0.970  0.020  1.090
 9OT  CBT  H37  single    0.970  0.020  1.090
 9OT  NBU  H38  single    0.860  0.020  1.020
 9OT  CCA  H39  single    0.970  0.020  1.090
 9OT  CCB  H40  single    0.970  0.020  1.090
 9OT  CCB  H41  single    0.970  0.020  1.090
 9OT  CCC  H42  single    0.970  0.020  1.090
 9OT  CCC  H43  single    0.970  0.020  1.090
 9OT  NBZ  H45  single    0.860  0.020  1.020
 9OT  CBX  H46  single    0.970  0.020  1.090
 9OT  CBW  H47  single    0.970  0.020  1.090
 9OT  CBW  H48  single    0.970  0.020  1.090
 9OT  CBV  H49  single    0.970  0.020  1.090
 9OT  CBV  H50  single    0.970  0.020  1.090
 9OT  NCJ  H52  single    0.860  0.020  1.020
 9OT  CCU  H53  single    0.930  0.020  1.080
 9OT  CCT  H54  single    0.930  0.020  1.080
 9OT  CCQ  H55  single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 9OT  CAO  CAP  OAR  117.91  3.000
 9OT  CAO  CAP  OAQ  115.64  3.000
 9OT  OAR  CAP  OAQ  126.45  3.000
 9OT  H3   CAO  H2   104.96  3.000
 9OT  H3   CAO  CAI  110.63  3.000
 9OT  H2   CAO  CAI  110.32  3.000
 9OT  H3   CAO  CAP  107.24  3.000
 9OT  H2   CAO  CAP  107.63  3.000
 9OT  CAI  CAO  CAP  115.46  3.000
 9OT  H5   CAI  H4   106.04  3.000
 9OT  H5   CAI  CAF  107.59  3.000
 9OT  H4   CAI  CAF  108.47  3.000
 9OT  H5   CAI  CAO  109.44  3.000
 9OT  H4   CAI  CAO  109.44  3.000
 9OT  CAF  CAI  CAO  115.45  3.000
 9OT  H6   CAF  NAE  107.39  3.000
 9OT  H6   CAF  CAG  107.27  3.000
 9OT  NAE  CAF  CAG  113.16  3.000
 9OT  H6   CAF  CAI  106.62  3.000
 9OT  NAE  CAF  CAI  110.57  3.000
 9OT  CAG  CAF  CAI  111.46  3.000
 9OT  OAL  CAG  OAM  126.96  3.000
 9OT  OAL  CAG  CAF  117.70  3.000
 9OT  OAM  CAG  CAF  115.34  3.000
 9OT  H8   NAE  CAD  114.23  3.000
 9OT  H8   NAE  CAF  113.61  3.000
 9OT  CAD  NAE  CAF  118.17  3.000
 9OT  N    CAD  OAH  122.58  3.000
 9OT  N    CAD  NAE  115.24  3.000
 9OT  OAH  CAD  NAE  122.12  3.000
 9OT  H9   N    CA   114.98  3.000
 9OT  H9   N    CAD  121.43  3.000
 9OT  CA   N    CAD  123.59  3.000
 9OT  H10  CA   CB   106.65  3.000
 9OT  H10  CA   C    106.09  3.000
 9OT  CB   CA   C    112.64  3.000
 9OT  H10  CA   N    108.92  3.000
 9OT  C    CA   N    110.02  3.000
 9OT  CB   CA   N    112.22  3.000
 9OT  O    C    OXT  127.21  3.000
 9OT  OXT  C    CA   115.28  3.000
 9OT  O    C    CA   117.51  3.000
 9OT  H13  CB   H12  105.80  3.000
 9OT  H13  CB   CAS  109.93  3.000
 9OT  H12  CB   CAS  107.91  3.000
 9OT  H13  CB   CA   108.45  3.000
 9OT  H12  CB   CA   107.93  3.000
 9OT  CAS  CB   CA   116.30  3.000
 9OT  H15  CAS  H14  105.51  3.000
 9OT  H15  CAS  CAT  109.87  3.000
 9OT  H14  CAS  CAT  108.55  3.000
 9OT  H15  CAS  CB   109.48  3.000
 9OT  H14  CAS  CB   107.64  3.000
 9OT  CAT  CAS  CB   115.31  3.000
 9OT  H17  CAT  H16  106.50  3.000
 9OT  H17  CAT  CAU  109.69  3.000
 9OT  H16  CAT  CAU  106.31  3.000
 9OT  H17  CAT  CAS  109.82  3.000
 9OT  H16  CAT  CAS  110.64  3.000
 9OT  CAU  CAT  CAS  113.59  3.000
 9OT  H19  CAU  H18  106.84  3.000
 9OT  H19  CAU  NAV  106.37  3.000
 9OT  H18  CAU  NAV  108.97  3.000
 9OT  H19  CAU  CAT  109.50  3.000
 9OT  H18  CAU  CAT  109.72  3.000
 9OT  NAV  CAU  CAT  115.09  3.000
 9OT  H20  NAV  CBI  118.41  3.000
 9OT  H20  NAV  CAU  117.57  3.000
 9OT  CBI  NAV  CAU  124.02  3.000
 9OT  CBH  CBI  OBK  120.52  3.000
 9OT  OBK  CBI  NAV  123.89  3.000
 9OT  CBH  CBI  NAV  115.59  3.000
 9OT  H21  CBH  NBJ  107.87  3.000
 9OT  H21  CBH  CBG  109.81  3.000
 9OT  NBJ  CBH  CBG  109.15  3.000
 9OT  H21  CBH  CBI  110.47  3.000
 9OT  NBJ  CBH  CBI  108.08  3.000
 9OT  CBG  CBH  CBI  111.37  3.000
 9OT  H23  CBG  H22  106.19  3.000
 9OT  H23  CBG  CAW  109.30  3.000
 9OT  H22  CBG  CAW  109.99  3.000
 9OT  H23  CBG  CBH  108.26  3.000
 9OT  H22  CBG  CBH  106.80  3.000
 9OT  CAW  CBG  CBH  115.85  3.000
 9OT  CAX  CAW  CBB  118.62  3.000
 9OT  CBB  CAW  CBG  120.45  3.000
 9OT  CAX  CAW  CBG  120.89  3.000
 9OT  H24  CBB  CBA  118.54  3.000
 9OT  H24  CBB  CAW  119.70  3.000
 9OT  CBA  CBB  CAW  121.75  3.000
 9OT  CAZ  CBA  CBF  119.04  3.000
 9OT  CBF  CBA  CBB  121.88  3.000
 9OT  CAZ  CBA  CBB  119.08  3.000
 9OT  H25  CBF  CBE  120.48  3.000
 9OT  H25  CBF  CBA  118.96  3.000
 9OT  CBE  CBF  CBA  120.56  3.000
 9OT  H26  CBE  CBD  119.59  3.000
 9OT  H26  CBE  CBF  120.06  3.000
 9OT  CBD  CBE  CBF  120.35  3.000
 9OT  H27  CBD  CBC  120.05  3.000
 9OT  H27  CBD  CBE  119.59  3.000
 9OT  CBC  CBD  CBE  120.36  3.000
 9OT  H28  CBC  CAZ  119.14  3.000
 9OT  H28  CBC  CBD  120.37  3.000
 9OT  CAZ  CBC  CBD  120.49  3.000
 9OT  CAY  CAZ  CBC  122.28  3.000
 9OT  CBC  CAZ  CBA  119.20  3.000
 9OT  CAY  CAZ  CBA  118.53  3.000
 9OT  H29  CAY  CAX  120.22  3.000
 9OT  H29  CAY  CAZ  118.91  3.000
 9OT  CAX  CAY  CAZ  120.87  3.000
 9OT  H30  CAX  CAY  119.23  3.000
 9OT  H30  CAX  CAW  119.64  3.000
 9OT  CAY  CAX  CAW  121.14  3.000
 9OT  H31  NBJ  CBL  118.48  3.000
 9OT  H31  NBJ  CBH  115.43  3.000
 9OT  CBL  NBJ  CBH  124.56  3.000
 9OT  CBM  CBL  OBN  122.23  3.000
 9OT  CBM  CBL  NBJ  114.11  3.000
 9OT  OBN  CBL  NBJ  123.63  3.000
 9OT  CBO  CBM  CBS  119.10  3.000
 9OT  CBS  CBM  CBL  122.53  3.000
 9OT  CBO  CBM  CBL  118.23  3.000
 9OT  H32  CBS  CBR  118.86  3.000
 9OT  H32  CBS  CBM  120.83  3.000
 9OT  CBR  CBS  CBM  120.31  3.000
 9OT  H33  CBR  CBQ  119.86  3.000
 9OT  H33  CBR  CBS  119.53  3.000
 9OT  CBQ  CBR  CBS  120.58  3.000
 9OT  H34  CBO  CBP  119.77  3.000
 9OT  H34  CBO  CBM  119.89  3.000
 9OT  CBP  CBO  CBM  120.24  3.000
 9OT  H35  CBP  CBQ  119.71  3.000
 9OT  H35  CBP  CBO  119.57  3.000
 9OT  CBQ  CBP  CBO  120.68  3.000
 9OT  CBT  CBQ  CBP  121.01  3.000
 9OT  CBT  CBQ  CBR  119.91  3.000
 9OT  CBP  CBQ  CBR  118.83  3.000
 9OT  H37  CBT  H36  107.47  3.000
 9OT  H37  CBT  NBU  108.33  3.000
 9OT  H36  CBT  NBU  109.54  3.000
 9OT  H37  CBT  CBQ  111.29  3.000
 9OT  H36  CBT  CBQ  110.40  3.000
 9OT  NBU  CBT  CBQ  109.75  3.000
 9OT  H38  NBU  CCG  117.70  3.000
 9OT  H38  NBU  CBT  116.75  3.000
 9OT  CCG  NBU  CBT  124.33  3.000
 9OT  CCA  CCG  OCH  120.64  3.000
 9OT  CCA  CCG  NBU  115.14  3.000
 9OT  OCH  CCG  NBU  124.10  3.000
 9OT  H39  CCA  NBZ  110.28  3.000
 9OT  H39  CCA  CCB  108.17  3.000
 9OT  NBZ  CCA  CCB  109.74  3.000
 9OT  H39  CCA  CCG  105.69  3.000
 9OT  NBZ  CCA  CCG  113.48  3.000
 9OT  CCB  CCA  CCG  109.29  3.000
 9OT  H41  CCB  H40  106.34  3.000
 9OT  H41  CCB  CCC  108.41  3.000
 9OT  H40  CCB  CCC  110.59  3.000
 9OT  H41  CCB  CCA  106.86  3.000
 9OT  H40  CCB  CCA  109.66  3.000
 9OT  CCC  CCB  CCA  114.58  3.000
 9OT  H43  CCC  H42  104.86  3.000
 9OT  H43  CCC  CCD  107.18  3.000
 9OT  H42  CCC  CCD  107.95  3.000
 9OT  H43  CCC  CCB  108.67  3.000
 9OT  H42  CCC  CCB  109.46  3.000
 9OT  CCD  CCC  CCB  117.93  3.000
 9OT  OCE  CCD  OCF  125.52  3.000
 9OT  OCE  CCD  CCC  118.21  3.000
 9OT  OCF  CCD  CCC  116.27  3.000
 9OT  H45  NBZ  CBY  121.35  3.000
 9OT  H45  NBZ  CCA  114.57  3.000
 9OT  CBY  NBZ  CCA  121.52  3.000
 9OT  CBX  CBY  OCI  121.83  3.000
 9OT  OCI  CBY  NBZ  123.67  3.000
 9OT  CBX  CBY  NBZ  114.49  3.000
 9OT  H46  CBX  NCJ  108.89  3.000
 9OT  H46  CBX  CBW  107.85  3.000
 9OT  NCJ  CBX  CBW  112.82  3.000
 9OT  H46  CBX  CBY  107.74  3.000
 9OT  NCJ  CBX  CBY  107.78  3.000
 9OT  CBW  CBX  CBY  111.61  3.000
 9OT  H48  CBW  H47  105.96  3.000
 9OT  H48  CBW  CBV  110.10  3.000
 9OT  H47  CBW  CBV  109.90  3.000
 9OT  H48  CBW  CBX  108.50  3.000
 9OT  H47  CBW  CBX  107.48  3.000
 9OT  CBV  CBW  CBX  114.53  3.000
 9OT  H50  CBV  H49  106.53  3.000
 9OT  H50  CBV  CCK  109.94  3.000
 9OT  H49  CBV  CCK  108.07  3.000
 9OT  H50  CBV  CBW  110.23  3.000
 9OT  H49  CBV  CBW  109.87  3.000
 9OT  CCK  CBV  CBW  112.03  3.000
 9OT  OCL  CCK  OCM  126.19  3.000
 9OT  OCL  CCK  CBV  117.64  3.000
 9OT  OCM  CCK  CBV  116.17  3.000
 9OT  H52  NCJ  CCN  120.96  3.000
 9OT  H52  NCJ  CBX  115.92  3.000
 9OT  CCN  NCJ  CBX  123.03  3.000
 9OT  CCP  CCN  OCO  120.25  3.000
 9OT  CCP  CCN  NCJ  116.35  3.000
 9OT  OCO  CCN  NCJ  123.39  3.000
 9OT  CCQ  CCP  CCU  117.35  3.000
 9OT  CCQ  CCP  CCN  118.03  3.000
 9OT  CCU  CCP  CCN  124.60  3.000
 9OT  H53  CCU  CCT  118.32  3.000
 9OT  H53  CCU  CCP  121.89  3.000
 9OT  CCT  CCU  CCP  119.76  3.000
 9OT  H54  CCT  CCS  121.74  3.000
 9OT  H54  CCT  CCU  121.72  3.000
 9OT  CCS  CCT  CCU  116.54  3.000
 9OT  NCR  CCS  FCV  115.64  3.000
 9OT  FCV  CCS  CCT  118.73  3.000
 9OT  NCR  CCS  CCT  125.63  3.000
 9OT  CCQ  NCR  CCS  117.31  3.000
 9OT  H55  CCQ  NCR  116.25  3.000
 9OT  H55  CCQ  CCP  120.36  3.000
 9OT  NCR  CCQ  CCP  123.39  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
 9OT  CONST_01  CAZ  CAY  CAX  CAW     0.00   0.0  0
 9OT  CONST_02  CAZ  CBA  CBB  CAW     0.00   0.0  0
 9OT  CONST_03  CBF  CBA  CBB  CAW   180.00   0.0  0
 9OT  CONST_04  CAY  CAX  CAW  CBB     0.00   0.0  0
 9OT  CONST_05  CAY  CAZ  CBA  CBB     0.00   0.0  0
 9OT  CONST_06  CBC  CAZ  CBA  CBB   180.00   0.0  0
 9OT  CONST_07  CBE  CBF  CBA  CBB   180.00   0.0  0
 9OT  CONST_08  CAX  CAY  CAZ  CBA     0.00   0.0  0
 9OT  CONST_09  CBD  CBC  CAZ  CBA     0.00   0.0  0
 9OT  CONST_10  CAX  CAW  CBB  CBA     0.00   0.0  0
 9OT  CONST_11  CBD  CBE  CBF  CBA     0.00   0.0  0
 9OT  CONST_12  CAY  CAZ  CBA  CBF   180.00   0.0  0
 9OT  CONST_13  CBC  CAZ  CBA  CBF     0.00   0.0  0
 9OT  CONST_14  CBC  CBD  CBE  CBF     0.00   0.0  0
 9OT  CONST_15  CAZ  CBC  CBD  CBE     0.00   0.0  0
 9OT  CONST_16  CAZ  CBA  CBF  CBE     0.00   0.0  0
 9OT  CONST_17  CAY  CAZ  CBC  CBD   180.00   0.0  0
 9OT  CONST_18  CAX  CAY  CAZ  CBC   180.00   0.0  0
 9OT  CONST_19  CBQ  CBP  CBO  CBM     0.00   0.0  0
 9OT  CONST_20  CBQ  CBR  CBS  CBM     0.00   0.0  0
 9OT  CONST_21  CBP  CBO  CBM  CBS     0.00   0.0  0
 9OT  CONST_22  CBP  CBQ  CBR  CBS     0.00   0.0  0
 9OT  CONST_23  CBO  CBP  CBQ  CBR     0.00   0.0  0
 9OT  CONST_24  CBO  CBM  CBS  CBR     0.00   0.0  0
 9OT  CONST_25  CCS  CCT  CCU  CCP     0.00   0.0  0
 9OT  CONST_26  CCS  NCR  CCQ  CCP     0.00   0.0  0
 9OT  CONST_27  NCR  CCQ  CCP  CCU     0.00   0.0  0
 9OT  CONST_28  NCR  CCS  CCT  CCU     0.00   0.0  0
 9OT  CONST_29  CCQ  CCP  CCU  CCT     0.00   0.0  0
 9OT  CONST_30  CCQ  NCR  CCS  CCT     0.00   0.0  0
 9OT  CONST_31  CAY  CAX  CAW  CBG   180.00   0.0  0
 9OT  CONST_32  CBA  CBB  CAW  CBG   180.00   0.0  0
 9OT  CONST_33  CBP  CBO  CBM  CBL   180.00   0.0  0
 9OT  CONST_34  CBR  CBS  CBM  CBL   180.00   0.0  0
 9OT  CONST_35  CBT  CBQ  CBR  CBS   180.00   0.0  0
 9OT  CONST_36  CBT  CBQ  CBP  CBO   180.00   0.0  0
 9OT  CONST_37  CCT  CCU  CCP  CCN   180.00   0.0  0
 9OT  CONST_38  NCR  CCQ  CCP  CCN   180.00   0.0  0
 9OT  CONST_39  FCV  CCS  CCT  CCU   180.00   0.0  0
 9OT  CONST_40  CCQ  NCR  CCS  FCV   180.00   0.0  0
 9OT  CONST_41  H29  CAY  CAX  CAW   180.00   0.0  0
 9OT  CONST_42  H30  CAX  CAW  CBB   180.00   0.0  0
 9OT  CONST_43  H25  CBF  CBA  CBB     0.00   0.0  0
 9OT  CONST_44  H28  CBC  CAZ  CBA   180.00   0.0  0
 9OT  CONST_45  H26  CBE  CBF  CBA   180.00   0.0  0
 9OT  CONST_46  H24  CBB  CBA  CBF     0.00   0.0  0
 9OT  CONST_47  H27  CBD  CBE  CBF   180.00   0.0  0
 9OT  CONST_48  H35  CBP  CBO  CBM   180.00   0.0  0
 9OT  CONST_49  H33  CBR  CBS  CBM   180.00   0.0  0
 9OT  CONST_50  H34  CBO  CBM  CBS   180.00   0.0  0
 9OT  CONST_51  H32  CBS  CBM  CBO   180.00   0.0  0
 9OT  CONST_52  H54  CCT  CCU  CCP   180.00   0.0  0
 9OT  CONST_53  H55  CCQ  CCP  CCU   180.00   0.0  0
 9OT  CONST_54  H53  CCU  CCT  CCS   180.00   0.0  0
 9OT  CONST_55  CBM  CBL  NBJ  CBH   180.00   0.0  0
 9OT  CONST_56  CCP  CCN  NCJ  CBX   180.00   0.0  0
 9OT  CONST_57  H31  NBJ  CBL  CBM     0.00   0.0  0
 9OT  CONST_58  H52  NCJ  CCN  CCP     0.00   0.0  0
 9OT  CONST_60  CA   N    CAD  OAH     0.00   0.0  0
 9OT  CONST_61  CBH  CBI  NAV  CAU   180.00   0.0  0
 9OT  CONST_62  OBK  CBI  NAV  CAU     0.00   0.0  0
 9OT  CONST_63  OBN  CBL  NBJ  CBH     0.00   0.0  0
 9OT  CONST_64  OCH  CCG  NBU  CBT     0.00   0.0  0
 9OT  CONST_65  CCA  CCG  NBU  CBT   180.00   0.0  0
 9OT  CONST_66  CBX  CBY  NBZ  CCA   180.00   0.0  0
 9OT  CONST_67  OCI  CBY  NBZ  CCA     0.00   0.0  0
 9OT  CONST_68  OCO  CCN  NCJ  CBX     0.00   0.0  0
 9OT  CONST_70  CA   N    CAD  NAE   180.00   0.0  0
 9OT  CONST_72  H9   N    CAD  OAH   180.00   0.0  0
 9OT  CONST_73  H20  NAV  CBI  OBK   180.00   0.0  0
 9OT  CONST_74  H38  NBU  CCG  OCH   180.00   0.0  0
 9OT  CONST_75  H45  NBZ  CBY  OCI   180.00   0.0  0
 9OT  Var_01    CAX  CAW  CBG  CBH    53.10  30.0  2
 9OT  Var_02    CBO  CBM  CBL  NBJ   145.09  30.0  2
 9OT  Var_03    NBU  CBT  CBQ  CBR    68.43  30.0  3
 9OT  Var_04    CCU  CCP  CCN  NCJ    21.81  30.0  2
 9OT  Var_05    CCG  NBU  CBT  CBQ  -108.84  30.0  3
 9OT  Var_06    CAI  CAO  CAP  OAQ   178.49  30.0  3
 9OT  Var_07    CAF  CAI  CAO  CAP   176.30  30.0  3
 9OT  Var_08    CAT  CAS  CB   CA     75.97  30.0  2
 9OT  Var_09    CAU  CAT  CAS  CB    177.67  30.0  3
 9OT  Var_10    NAV  CAU  CAT  CAS   -56.57  30.0  2
 9OT  Var_11    CBI  NAV  CAU  CAT   -76.09  30.0  3
 9OT  Var_12    CCD  CCC  CCB  CCA    83.51  30.0  3
 9OT  Var_13    OCF  CCD  CCC  CCB   164.58  30.0  2
 9OT  Var_14    CCK  CBV  CBW  CBX  -177.17  30.0  3
 9OT  Var_15    OCM  CCK  CBV  CBW   -51.61  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
 9OT  chir_01  CAF  CAG  CAI  NAE  positiv
 9OT  chir_02  CA   N    CB   C    negativ
 9OT  chir_03  CBH  CBG  NBJ  CBI  positiv
 9OT  chir_04  CCA  CCG  CCB  NBZ  positiv
 9OT  chir_05  CBX  NCJ  CBW  CBY  negativ

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
 9OT  plan-1   CBL  0.020
 9OT  plan-1   CBM  0.020
 9OT  plan-1   CBS  0.020
 9OT  plan-1   CBR  0.020
 9OT  plan-1   CBO  0.020
 9OT  plan-1   CBP  0.020
 9OT  plan-1   CBQ  0.020
 9OT  plan-1   CBT  0.020
 9OT  plan-1   H32  0.020
 9OT  plan-1   H33  0.020
 9OT  plan-1   H34  0.020
 9OT  plan-1   H35  0.020
 9OT  plan-2   CBX  0.020
 9OT  plan-2   NCJ  0.020
 9OT  plan-2   CCN  0.020
 9OT  plan-2   OCO  0.020
 9OT  plan-2   CCP  0.020
 9OT  plan-2   H52  0.020
 9OT  plan-3   OAQ  0.020
 9OT  plan-3   CAP  0.020
 9OT  plan-3   OAR  0.020
 9OT  plan-3   CAO  0.020
 9OT  plan-4   CAF  0.020
 9OT  plan-4   CAG  0.020
 9OT  plan-4   OAM  0.020
 9OT  plan-4   OAL  0.020
 9OT  plan-5   CCN  0.020
 9OT  plan-5   CCP  0.020
 9OT  plan-5   CCU  0.020
 9OT  plan-5   CCT  0.020
 9OT  plan-5   CCS  0.020
 9OT  plan-5   FCV  0.020
 9OT  plan-5   NCR  0.020
 9OT  plan-5   CCQ  0.020
 9OT  plan-5   H53  0.020
 9OT  plan-5   H54  0.020
 9OT  plan-5   H55  0.020
 9OT  plan-6   CA   0.020
 9OT  plan-6   C    0.020
 9OT  plan-6   OXT  0.020
 9OT  plan-6   O    0.020
 9OT  plan-7   CCC  0.020
 9OT  plan-7   CCD  0.020
 9OT  plan-7   OCF  0.020
 9OT  plan-7   OCE  0.020
 9OT  plan-8   CBV  0.020
 9OT  plan-8   CCK  0.020
 9OT  plan-8   OCM  0.020
 9OT  plan-8   OCL  0.020
 9OT  plan-9   CBG  0.020
 9OT  plan-9   CAW  0.020
 9OT  plan-9   CBB  0.020
 9OT  plan-9   CBA  0.020
 9OT  plan-9   CBF  0.020
 9OT  plan-9   CBE  0.020
 9OT  plan-9   CBD  0.020
 9OT  plan-9   CBC  0.020
 9OT  plan-9   CAZ  0.020
 9OT  plan-9   CAY  0.020
 9OT  plan-9   CAX  0.020
 9OT  plan-9   H24  0.020
 9OT  plan-9   H25  0.020
 9OT  plan-9   H26  0.020
 9OT  plan-9   H27  0.020
 9OT  plan-9   H28  0.020
 9OT  plan-9   H29  0.020
 9OT  plan-9   H30  0.020
 9OT  plan-10  CAF  0.020
 9OT  plan-10  NAE  0.020
 9OT  plan-10  CAD  0.020
 9OT  plan-10  OAH  0.020
 9OT  plan-10  N    0.020
 9OT  plan-10  CA   0.020
 9OT  plan-10  H8   0.020
 9OT  plan-10  H9   0.020
 9OT  plan-11  CAU  0.020
 9OT  plan-11  NAV  0.020
 9OT  plan-11  CBI  0.020
 9OT  plan-11  OBK  0.020
 9OT  plan-11  CBH  0.020
 9OT  plan-11  H20  0.020
 9OT  plan-12  CBH  0.020
 9OT  plan-12  NBJ  0.020
 9OT  plan-12  CBL  0.020
 9OT  plan-12  OBN  0.020
 9OT  plan-12  CBM  0.020
 9OT  plan-12  H31  0.020
 9OT  plan-13  CBT  0.020
 9OT  plan-13  NBU  0.020
 9OT  plan-13  CCG  0.020
 9OT  plan-13  OCH  0.020
 9OT  plan-13  CCA  0.020
 9OT  plan-13  H38  0.020
 9OT  plan-14  CCA  0.020
 9OT  plan-14  NBZ  0.020
 9OT  plan-14  CBY  0.020
 9OT  plan-14  OCI  0.020
 9OT  plan-14  CBX  0.020
 9OT  plan-14  H45  0.020

