# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 17 04:13:26 2022
#   Inital geometry file: a 311 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](C[S](O)(=O)=O)NC(=O)[C@H](C[S](O)(=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
 9LZ  9LZ  '(2~{S})-2-[[(2~{S})-6-[[(2~{S})-2-[[4-[[[(2~{S})-2-[[(2~{R})-2-[(6-fluoranylpyridin-3-yl)carbonylamino]-3-sulfo-propanoyl]amino]-3-sulfo-propanoyl]amino]methyl]phenyl]carbonylamino]-3-naphthalen-2-yl-propanoyl]amino]-1-oxidanyl-1-oxidanylidene-hexan-2-yl]carbamoylamino]pentanedioic acid'  ligand  120  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_9LZ
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
 9LZ  OAA  O  O      0  -0.607  12.9393  48.3994  40.8034
 9LZ  CBZ  C  C      0   0.410  13.8649  48.9994  41.3870
 9LZ  OAN  O  OC    -1  -0.621  13.8171  50.1536  41.8609
 9LZ  CBK  C  CH2    0  -0.590  15.2216  48.2716  41.5066
 9LZ  CBM  C  CH2    0  -0.426  15.1432  46.7508  41.4562
 9LZ  CCQ  C  CH1    0  -0.193  16.4892  46.0218  41.5297
 9LZ  CCB  C  C      0   0.402  17.3920  46.4082  40.3291
 9LZ  OAP  O  OC    -1  -0.601  18.4057  47.0968  40.5557
 9LZ  OAC  O  O      0  -0.614  16.9941  46.0008  39.2182
 9LZ  NBV  N  NH1    0  -0.670  17.1061  46.2411  42.8213
 9LZ  CCC  C  C      0   0.716  18.2273  45.5287  43.1581
 9LZ  OAD  O  O      0  -0.556  18.5213  44.4649  42.6153
 9LZ  N    N  NH1    0  -0.684  18.9547  46.0682  44.1622
 9LZ  CA   C  CH1    0  -0.196  20.1485  45.4751  44.7089
 9LZ  C    C  C      0   0.415  20.4412  46.1028  46.1018
 9LZ  O    O  O     -1  -0.598  19.6203  46.9376  46.5371
 9LZ  OXT  O  OC     0  -0.593  21.4643  45.6908  46.6763
 9LZ  CB   C  CH2    0  -0.432  21.3456  45.5497  43.7463
 9LZ  CBI  C  CH2    0  -0.429  21.5496  46.8808  43.0297
 9LZ  CBH  C  CH2    0  -0.437  21.7131  48.0916  43.9378
 9LZ  CBJ  C  CH2    0  -0.303  21.8574  49.3990  43.1697
 9LZ  NBS  N  NH1    0  -0.620  23.0704  49.4979  42.3834
 9LZ  CCF  C  C      0   0.568  24.2107  50.0098  42.8532
 9LZ  OAG  O  O      0  -0.491  24.3482  50.4665  43.9806
 9LZ  CCR  C  CH1    0  -0.199  25.3853  50.0060  41.8788
 9LZ  CBO  C  CH2    0  -0.502  26.4511  49.0042  42.3514
 9LZ  CCK  C  CR6    0   0.116  25.9175  47.6085  42.5048
 9LZ  CBG  C  CR16   0  -0.381  25.7283  47.0525  43.7429
 9LZ  CCO  C  CR66   0   0.138  25.2372  45.7341  43.8949
 9LZ  CBD  C  CR16   0  -0.309  25.0583  45.1454  45.1683
 9LZ  CAU  C  CR16   0  -0.259  24.6008  43.8605  45.2847
 9LZ  CAT  C  CR16   0  -0.256  24.2970  43.1053  44.1331
 9LZ  CBC  C  CR16   0  -0.304  24.4512  43.6530  42.8883
 9LZ  CCN  C  CR66   0   0.100  24.9240  44.9767  42.7379
 9LZ  CBE  C  CR16   0  -0.291  25.1060  45.5734  41.4677
 9LZ  CBB  C  CR16   0  -0.304  25.5896  46.8466  41.3558
 9LZ  NBW  N  NH1    0  -0.650  25.9150  51.3476  41.8290
 9LZ  CCD  C  C      0   0.532  26.3408  51.9498  40.7021
 9LZ  OAE  O  O      0  -0.479  26.3520  51.3973  39.6110
 9LZ  CCL  C  CR6    0  -0.052  26.8117  53.3594  40.8622
 9LZ  CBA  C  CR16   0  -0.257  27.7449  53.8543  39.9538
 9LZ  CAX  C  CR16   0  -0.284  28.2093  55.1537  40.0620
 9LZ  CAZ  C  CR16   0  -0.277  26.3341  54.2097  41.8568
 9LZ  CAW  C  CR16   0  -0.273  26.7888  55.5166  41.9504
 9LZ  CCJ  C  CR6    0   0.091  27.7379  56.0035  41.0599
 9LZ  CBN  C  CH2    0  -0.331  28.2397  57.4276  41.1177
 9LZ  NBT  N  NH1    0  -0.636  28.0813  58.0651  42.3983
 9LZ  CCG  C  C      0   0.560  28.8078  57.6980  43.4691
 9LZ  OAH  O  O      0  -0.460  29.6373  56.8101  43.4246
 9LZ  CCS  C  CH1    0  -0.196  28.4538  58.4582  44.7578
 9LZ  CBP  C  CH2    0  -0.643  29.2703  57.9724  45.9541
 9LZ  SCU  S  S      0   1.391  28.3805  56.7137  46.9013
 9LZ  OAQ  O  OS     0  -0.764  27.2588  57.4317  47.5409
 9LZ  OAK  O  OS    -1  -0.757  29.3667  56.1942  47.8672
 9LZ  OAJ  O  OS     0  -0.756  27.9248  55.7120  45.9178
 9LZ  NBY  N  NH1    0  -0.652  28.5276  59.8900  44.5524
 9LZ  CCH  C  C      0   0.561  29.6164  60.4966  44.0537
 9LZ  OAI  O  O      0  -0.468  30.5990  59.8907  43.6681
 9LZ  CCT  C  CH1    0  -0.169  29.4904  62.0164  43.9092
 9LZ  CBQ  C  CH2    0  -0.675  29.0186  62.3026  42.4853
 9LZ  SCV  S  S      0   1.409  28.7875  64.0623  42.1236
 9LZ  OAR  O  OS     0  -0.744  27.8630  64.5660  43.1527
 9LZ  OAM  O  OS     0  -0.738  28.2405  64.0962  40.7593
 9LZ  OAL  O  OS    -1  -0.750  30.1461  64.6509  42.2169
 9LZ  NBX  N  NH1    0  -0.680  30.7669  62.6368  44.1525
 9LZ  CCE  C  C      0   0.553  31.4241  62.4277  45.3023
 9LZ  OAF  O  O      0  -0.476  30.9784  61.7259  46.1996
 9LZ  CCM  C  CR6    0  -0.142  32.7547  63.0879  45.4369
 9LZ  CAY  C  CR16   0  -0.131  33.2777  63.3020  46.7128
 9LZ  CAV  C  CR16   0  -0.448  34.5251  63.8721  46.8547
 9LZ  CCI  C  CR6    0   0.591  35.1985  64.1831  45.6839
 9LZ  FAS  F  F      0  -0.292  36.4118  64.7250  45.7695
 9LZ  NBR  N  N      0  -0.419  34.7520  63.9849  44.4771
 9LZ  CBF  C  CR16   0  -0.066  33.5433  63.4440  44.3516
 9LZ  H2   H  HCH2   0   0.224  15.8566  48.6366  40.6902
 9LZ  H3   H  HCH2   0   0.201  15.7091  48.6123  42.4250
 9LZ  H4   H  HCH2   0   0.207  14.5093  46.3901  42.2723
 9LZ  H5   H  HCH2   0   0.213  14.6518  46.4466  40.5326
 9LZ  H6   H  HCH1   0   0.222  16.2730  44.9537  41.4464
 9LZ  H8   H  HNH1   0   0.367  17.1163  47.2045  43.1198
 9LZ  H9   H  HNH1   0   0.371  18.5957  46.8426  44.7023
 9LZ  H10  H  HCH1   0   0.229  19.9696  44.4091  44.9030
 9LZ  H12  H  HCH2   0   0.212  21.2239  44.7780  42.9833
 9LZ  H13  H  HCH2   0   0.230  22.2454  45.2793  44.3006
 9LZ  H14  H  HCH2   0   0.218  22.4357  46.7814  42.3936
 9LZ  H15  H  HCH2   0   0.208  20.7128  47.0616  42.3475
 9LZ  H16  H  HCH2   0   0.226  20.8358  48.1970  44.5785
 9LZ  H17  H  HCH2   0   0.215  22.5689  47.9546  44.6062
 9LZ  H18  H  HCH2   0   0.250  21.8242  50.2448  43.8558
 9LZ  H19  H  HCH2   0   0.244  21.0152  49.5154  42.4846
 9LZ  H20  H  HNH1   0   0.405  23.0583  49.1276  41.4470
 9LZ  H21  H  HCH1   0   0.279  25.0528  49.7347  40.8760
 9LZ  H22  H  HCH2   0   0.268  27.2664  49.0175  41.6234
 9LZ  H23  H  HCH2   0   0.256  26.8649  49.3522  43.3001
 9LZ  H24  H  HCR6   0   0.247  25.9700  47.6216  44.6342
 9LZ  H25  H  HCR6   0   0.252  25.2920  45.7264  46.0526
 9LZ  H26  H  HCR6   0   0.255  24.4697  43.4182  46.2638
 9LZ  H27  H  HCR6   0   0.254  23.9359  42.0905  44.2387
 9LZ  H28  H  HCR6   0   0.252  24.2143  43.0770  42.0015
 9LZ  H29  H  HCR6   0   0.252  24.8655  45.0010  40.5795
 9LZ  H30  H  HCR6   0   0.252  25.7361  47.2817  40.3737
 9LZ  H31  H  HNH1   0   0.405  26.0550  51.8022  42.7184
 9LZ  H32  H  HCR6   0   0.256  28.1247  53.2153  39.1675
 9LZ  H33  H  HCR6   0   0.253  28.9532  55.5119  39.3599
 9LZ  H34  H  HCR6   0   0.257  25.5814  53.8747  42.5598
 9LZ  H35  H  HCR6   0   0.253  26.3932  56.1563  42.7290
 9LZ  H36  H  HCH2   0   0.259  29.2877  57.4534  40.8096
 9LZ  H37  H  HCH2   0   0.280  27.6926  58.0281  40.3892
 9LZ  H38  H  HNH1   0   0.405  27.3996  58.8009  42.4883
 9LZ  H39  H  HCH1   0   0.300  27.3938  58.2621  44.9418
 9LZ  H40  H  HCH2   0   0.276  30.2261  57.5529  45.6436
 9LZ  H41  H  HCH2   0   0.279  29.4671  58.7983  46.6388
 9LZ  H42  H  HNH1   0   0.410  27.7816  60.4505  44.9331
 9LZ  H43  H  HCH1   0   0.283  28.7385  62.3912  44.6125
 9LZ  H44  H  HCH2   0   0.293  28.0578  61.8131  42.3175
 9LZ  H45  H  HCH2   0   0.285  29.7311  61.9093  41.7569
 9LZ  H46  H  HNH1   0   0.415  31.0314  63.3879  43.5252
 9LZ  H47  H  HCR6   0   0.287  32.7071  63.0263  47.5892
 9LZ  H48  H  HCR6   0   0.297  34.9621  64.0621  47.8248
 9LZ  H49  H  HCR6   0   0.279  33.2146  63.2703  43.3333

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
 9LZ  OAC  CCB  deloc     1.248  0.020  1.248
 9LZ  OAA  CBZ  deloc     1.248  0.020  1.248
 9LZ  OAE  CCD  double    1.223  0.020  1.223
 9LZ  CBA  CAX  aromatic  1.384  0.020  1.384
 9LZ  CBA  CCL  aromatic  1.393  0.020  1.393
 9LZ  CAX  CCJ  aromatic  1.393  0.020  1.393
 9LZ  CCB  OAP  deloc     1.246  0.020  1.246
 9LZ  CCB  CCQ  single    1.551  0.020  1.551
 9LZ  CBZ  OAN  deloc     1.249  0.020  1.249
 9LZ  CBZ  CBK  single    1.544  0.020  1.544
 9LZ  OAM  SCV  deloc     1.470  0.020  1.470
 9LZ  CCD  CCL  single    1.495  0.020  1.495
 9LZ  CCD  NBW  single    1.347  0.020  1.347
 9LZ  CBK  CBM  single    1.524  0.020  1.524
 9LZ  CBM  CCQ  single    1.533  0.020  1.533
 9LZ  CBB  CBE  aromatic  1.366  0.020  1.366
 9LZ  CBB  CCK  aromatic  1.417  0.020  1.417
 9LZ  CCL  CAZ  aromatic  1.393  0.020  1.393
 9LZ  CBN  CCJ  single    1.511  0.020  1.511
 9LZ  CBN  NBT  single    1.439  0.020  1.439
 9LZ  CBE  CCN  aromatic  1.415  0.020  1.415
 9LZ  CCJ  CAW  aromatic  1.390  0.020  1.390
 9LZ  OAR  SCV  deloc     1.472  0.020  1.472
 9LZ  CCQ  NBV  single    1.448  0.020  1.448
 9LZ  SCV  CBQ  single    1.811  0.020  1.811
 9LZ  SCV  OAL  deloc     1.484  0.020  1.484
 9LZ  CBO  CCR  single    1.537  0.020  1.537
 9LZ  CBO  CCK  single    1.502  0.020  1.502
 9LZ  NBW  CCR  single    1.443  0.020  1.443
 9LZ  CCR  CCF  single    1.526  0.020  1.526
 9LZ  CCK  CBG  aromatic  1.370  0.020  1.370
 9LZ  CAZ  CAW  aromatic  1.387  0.020  1.387
 9LZ  NBT  CCG  single    1.345  0.020  1.345
 9LZ  CBQ  CCT  single    1.527  0.020  1.527
 9LZ  OAD  CCC  double    1.230  0.020  1.230
 9LZ  CCN  CBC  aromatic  1.414  0.020  1.414
 9LZ  CCN  CCO  aromatic  1.418  0.020  1.418
 9LZ  CBC  CAT  aromatic  1.369  0.020  1.369
 9LZ  NBV  CCC  single    1.370  0.020  1.370
 9LZ  CCC  N    single    1.352  0.020  1.352
 9LZ  NBS  CCF  single    1.335  0.020  1.335
 9LZ  NBS  CBJ  single    1.449  0.020  1.449
 9LZ  CCG  OAH  double    1.216  0.020  1.216
 9LZ  CCG  CCS  single    1.538  0.020  1.538
 9LZ  CBI  CB   single    1.525  0.020  1.525
 9LZ  CBI  CBH  single    1.522  0.020  1.522
 9LZ  CCF  OAG  double    1.224  0.020  1.224
 9LZ  CBG  CCO  aromatic  1.415  0.020  1.415
 9LZ  CB   CA   single    1.538  0.020  1.538
 9LZ  CCO  CBD  aromatic  1.414  0.020  1.414
 9LZ  CAT  CAU  aromatic  1.410  0.020  1.410
 9LZ  N    CA   single    1.441  0.020  1.441
 9LZ  CCT  CCH  single    1.532  0.020  1.532
 9LZ  CCT  NBX  single    1.440  0.020  1.440
 9LZ  NBY  CCS  single    1.448  0.020  1.448
 9LZ  NBY  CCH  single    1.342  0.020  1.342
 9LZ  CCS  CBP  single    1.528  0.020  1.528
 9LZ  CBJ  CBH  single    1.523  0.020  1.523
 9LZ  CCH  OAI  double    1.217  0.020  1.217
 9LZ  CA   C    single    1.556  0.020  1.556
 9LZ  NBX  CCE  single    1.341  0.020  1.341
 9LZ  OAQ  SCU  deloc     1.477  0.020  1.477
 9LZ  CBD  CAU  aromatic  1.369  0.020  1.369
 9LZ  CBF  NBR  aromatic  1.330  0.020  1.330
 9LZ  CBF  CCM  aromatic  1.388  0.020  1.388
 9LZ  NBR  CCI  aromatic  1.302  0.020  1.302
 9LZ  CCE  CCM  single    1.491  0.020  1.491
 9LZ  CCE  OAF  double    1.223  0.020  1.223
 9LZ  CBP  SCU  single    1.809  0.020  1.809
 9LZ  C    O    deloc     1.249  0.020  1.249
 9LZ  C    OXT  deloc     1.244  0.020  1.244
 9LZ  CCM  CAY  aromatic  1.395  0.020  1.395
 9LZ  SCU  OAJ  deloc     1.476  0.020  1.476
 9LZ  SCU  OAK  deloc     1.475  0.020  1.475
 9LZ  CCI  FAS  single    1.332  0.020  1.332
 9LZ  CCI  CAV  aromatic  1.386  0.020  1.386
 9LZ  CAY  CAV  aromatic  1.379  0.020  1.379
 9LZ  CBK  H2   single    0.970  0.020  1.090
 9LZ  CBK  H3   single    0.970  0.020  1.090
 9LZ  CBM  H4   single    0.970  0.020  1.090
 9LZ  CBM  H5   single    0.970  0.020  1.090
 9LZ  CCQ  H6   single    0.970  0.020  1.090
 9LZ  NBV  H8   single    0.890  0.020  1.040
 9LZ  N    H9   single    0.860  0.020  1.020
 9LZ  CA   H10  single    0.970  0.020  1.090
 9LZ  CB   H12  single    0.970  0.020  1.090
 9LZ  CB   H13  single    0.970  0.020  1.090
 9LZ  CBI  H14  single    0.970  0.020  1.090
 9LZ  CBI  H15  single    0.970  0.020  1.090
 9LZ  CBH  H16  single    0.970  0.020  1.090
 9LZ  CBH  H17  single    0.970  0.020  1.090
 9LZ  CBJ  H18  single    0.970  0.020  1.090
 9LZ  CBJ  H19  single    0.970  0.020  1.090
 9LZ  NBS  H20  single    0.860  0.020  1.020
 9LZ  CCR  H21  single    0.970  0.020  1.090
 9LZ  CBO  H22  single    0.970  0.020  1.090
 9LZ  CBO  H23  single    0.970  0.020  1.090
 9LZ  CBG  H24  single    0.930  0.020  1.080
 9LZ  CBD  H25  single    0.930  0.020  1.080
 9LZ  CAU  H26  single    0.930  0.020  1.080
 9LZ  CAT  H27  single    0.930  0.020  1.080
 9LZ  CBC  H28  single    0.930  0.020  1.080
 9LZ  CBE  H29  single    0.930  0.020  1.080
 9LZ  CBB  H30  single    0.930  0.020  1.080
 9LZ  NBW  H31  single    0.860  0.020  1.020
 9LZ  CBA  H32  single    0.930  0.020  1.080
 9LZ  CAX  H33  single    0.930  0.020  1.080
 9LZ  CAZ  H34  single    0.930  0.020  1.080
 9LZ  CAW  H35  single    0.930  0.020  1.080
 9LZ  CBN  H36  single    0.970  0.020  1.090
 9LZ  CBN  H37  single    0.970  0.020  1.090
 9LZ  NBT  H38  single    0.860  0.020  1.020
 9LZ  CCS  H39  single    0.970  0.020  1.090
 9LZ  CBP  H40  single    0.970  0.020  1.090
 9LZ  CBP  H41  single    0.970  0.020  1.090
 9LZ  NBY  H42  single    0.860  0.020  1.020
 9LZ  CCT  H43  single    0.970  0.020  1.090
 9LZ  CBQ  H44  single    0.970  0.020  1.090
 9LZ  CBQ  H45  single    0.970  0.020  1.090
 9LZ  NBX  H46  single    0.860  0.020  1.020
 9LZ  CAY  H47  single    0.930  0.020  1.080
 9LZ  CAV  H48  single    0.930  0.020  1.080
 9LZ  CBF  H49  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
 9LZ  CBK  CBZ  OAN  116.10  3.000
 9LZ  CBK  CBZ  OAA  117.47  3.000
 9LZ  OAN  CBZ  OAA  126.41  3.000
 9LZ  H3   CBK  H2   105.26  3.000
 9LZ  H3   CBK  CBM  111.20  3.000
 9LZ  H2   CBK  CBM  109.71  3.000
 9LZ  H3   CBK  CBZ  108.04  3.000
 9LZ  H2   CBK  CBZ  107.10  3.000
 9LZ  CBM  CBK  CBZ  115.00  3.000
 9LZ  H5   CBM  H4   106.19  3.000
 9LZ  H5   CBM  CCQ  107.70  3.000
 9LZ  H4   CBM  CCQ  108.43  3.000
 9LZ  H5   CBM  CBK  109.27  3.000
 9LZ  H4   CBM  CBK  109.51  3.000
 9LZ  CCQ  CBM  CBK  115.34  3.000
 9LZ  H6   CCQ  NBV  107.48  3.000
 9LZ  H6   CCQ  CCB  107.43  3.000
 9LZ  NBV  CCQ  CCB  113.88  3.000
 9LZ  H6   CCQ  CBM  106.71  3.000
 9LZ  NBV  CCQ  CBM  110.17  3.000
 9LZ  CCB  CCQ  CBM  110.83  3.000
 9LZ  OAC  CCB  OAP  126.97  3.000
 9LZ  OAP  CCB  CCQ  118.06  3.000
 9LZ  OAC  CCB  CCQ  114.96  3.000
 9LZ  H8   NBV  CCC  114.55  3.000
 9LZ  H8   NBV  CCQ  114.39  3.000
 9LZ  CCC  NBV  CCQ  119.27  3.000
 9LZ  N    CCC  OAD  122.98  3.000
 9LZ  N    CCC  NBV  114.53  3.000
 9LZ  OAD  CCC  NBV  122.46  3.000
 9LZ  H9   N    CA   114.02  3.000
 9LZ  H9   N    CCC  120.79  3.000
 9LZ  CA   N    CCC  124.28  3.000
 9LZ  H10  CA   CB   106.53  3.000
 9LZ  H10  CA   C    105.31  3.000
 9LZ  CB   CA   C    113.23  3.000
 9LZ  H10  CA   N    109.37  3.000
 9LZ  C    CA   N    109.24  3.000
 9LZ  CB   CA   N    112.80  3.000
 9LZ  OXT  C    O    126.94  3.000
 9LZ  OXT  C    CA   115.77  3.000
 9LZ  O    C    CA   117.26  3.000
 9LZ  H13  CB   H12  105.77  3.000
 9LZ  H13  CB   CBI  110.17  3.000
 9LZ  H12  CB   CBI  107.66  3.000
 9LZ  H13  CB   CA   108.18  3.000
 9LZ  H12  CB   CA   108.44  3.000
 9LZ  CBI  CB   CA   116.13  3.000
 9LZ  H15  CBI  H14  105.75  3.000
 9LZ  H15  CBI  CBH  108.82  3.000
 9LZ  H14  CBI  CBH  109.37  3.000
 9LZ  H15  CBI  CB   109.55  3.000
 9LZ  H14  CBI  CB   107.57  3.000
 9LZ  CBH  CBI  CB   115.35  3.000
 9LZ  H17  CBH  H16  106.39  3.000
 9LZ  H17  CBH  CBJ  109.96  3.000
 9LZ  H16  CBH  CBJ  106.81  3.000
 9LZ  H17  CBH  CBI  110.41  3.000
 9LZ  H16  CBH  CBI  109.91  3.000
 9LZ  CBJ  CBH  CBI  113.08  3.000
 9LZ  H19  CBJ  H18  106.79  3.000
 9LZ  H19  CBJ  NBS  107.33  3.000
 9LZ  H18  CBJ  NBS  108.32  3.000
 9LZ  H19  CBJ  CBH  109.57  3.000
 9LZ  H18  CBJ  CBH  110.23  3.000
 9LZ  NBS  CBJ  CBH  114.30  3.000
 9LZ  H20  NBS  CCF  118.58  3.000
 9LZ  H20  NBS  CBJ  118.00  3.000
 9LZ  CCF  NBS  CBJ  123.38  3.000
 9LZ  CCR  CCF  OAG  120.17  3.000
 9LZ  OAG  CCF  NBS  124.26  3.000
 9LZ  CCR  CCF  NBS  115.57  3.000
 9LZ  H21  CCR  NBW  108.14  3.000
 9LZ  H21  CCR  CBO  109.39  3.000
 9LZ  NBW  CCR  CBO  111.22  3.000
 9LZ  H21  CCR  CCF  110.67  3.000
 9LZ  NBW  CCR  CCF  107.59  3.000
 9LZ  CBO  CCR  CCF  109.82  3.000
 9LZ  H23  CBO  H22  106.98  3.000
 9LZ  H23  CBO  CCK  110.00  3.000
 9LZ  H22  CBO  CCK  110.14  3.000
 9LZ  H23  CBO  CCR  108.79  3.000
 9LZ  H22  CBO  CCR  107.72  3.000
 9LZ  CCK  CBO  CCR  113.00  3.000
 9LZ  CBB  CCK  CBG  118.85  3.000
 9LZ  CBG  CCK  CBO  121.22  3.000
 9LZ  CBB  CCK  CBO  119.93  3.000
 9LZ  H24  CBG  CCO  118.55  3.000
 9LZ  H24  CBG  CCK  119.92  3.000
 9LZ  CCO  CBG  CCK  121.53  3.000
 9LZ  CCN  CCO  CBD  118.97  3.000
 9LZ  CBD  CCO  CBG  121.90  3.000
 9LZ  CCN  CCO  CBG  119.12  3.000
 9LZ  H25  CBD  CAU  120.40  3.000
 9LZ  H25  CBD  CCO  118.96  3.000
 9LZ  CAU  CBD  CCO  120.64  3.000
 9LZ  H26  CAU  CAT  119.59  3.000
 9LZ  H26  CAU  CBD  120.07  3.000
 9LZ  CAT  CAU  CBD  120.34  3.000
 9LZ  H27  CAT  CBC  120.10  3.000
 9LZ  H27  CAT  CAU  119.62  3.000
 9LZ  CBC  CAT  CAU  120.28  3.000
 9LZ  H28  CBC  CCN  118.94  3.000
 9LZ  H28  CBC  CAT  120.46  3.000
 9LZ  CCN  CBC  CAT  120.60  3.000
 9LZ  CBE  CCN  CBC  122.23  3.000
 9LZ  CBC  CCN  CCO  119.16  3.000
 9LZ  CBE  CCN  CCO  118.61  3.000
 9LZ  H29  CBE  CBB  120.23  3.000
 9LZ  H29  CBE  CCN  118.97  3.000
 9LZ  CBB  CBE  CCN  120.79  3.000
 9LZ  H30  CBB  CBE  119.73  3.000
 9LZ  H30  CBB  CCK  119.17  3.000
 9LZ  CBE  CBB  CCK  121.09  3.000
 9LZ  H31  NBW  CCD  119.50  3.000
 9LZ  H31  NBW  CCR  116.07  3.000
 9LZ  CCD  NBW  CCR  124.10  3.000
 9LZ  CCL  CCD  OAE  121.24  3.000
 9LZ  CCL  CCD  NBW  115.57  3.000
 9LZ  OAE  CCD  NBW  123.18  3.000
 9LZ  CAZ  CCL  CBA  118.58  3.000
 9LZ  CAZ  CCL  CCD  122.96  3.000
 9LZ  CBA  CCL  CCD  118.44  3.000
 9LZ  H32  CBA  CAX  119.56  3.000
 9LZ  H32  CBA  CCL  119.94  3.000
 9LZ  CAX  CBA  CCL  120.49  3.000
 9LZ  H33  CAX  CCJ  119.65  3.000
 9LZ  H33  CAX  CBA  119.34  3.000
 9LZ  CCJ  CAX  CBA  121.01  3.000
 9LZ  H34  CAZ  CAW  118.39  3.000
 9LZ  H34  CAZ  CCL  120.86  3.000
 9LZ  CAW  CAZ  CCL  120.73  3.000
 9LZ  H35  CAW  CCJ  120.23  3.000
 9LZ  H35  CAW  CAZ  119.05  3.000
 9LZ  CCJ  CAW  CAZ  120.72  3.000
 9LZ  CBN  CCJ  CAW  122.18  3.000
 9LZ  CAW  CCJ  CAX  118.46  3.000
 9LZ  CBN  CCJ  CAX  119.34  3.000
 9LZ  H37  CBN  H36  106.24  3.000
 9LZ  H37  CBN  NBT  107.16  3.000
 9LZ  H36  CBN  NBT  110.24  3.000
 9LZ  H37  CBN  CCJ  109.07  3.000
 9LZ  H36  CBN  CCJ  109.27  3.000
 9LZ  NBT  CBN  CCJ  114.52  3.000
 9LZ  H38  NBT  CCG  119.60  3.000
 9LZ  H38  NBT  CBN  118.53  3.000
 9LZ  CCG  NBT  CBN  121.87  3.000
 9LZ  CCS  CCG  OAH  123.28  3.000
 9LZ  CCS  CCG  NBT  114.07  3.000
 9LZ  OAH  CCG  NBT  122.60  3.000
 9LZ  H39  CCS  NBY  104.51  3.000
 9LZ  H39  CCS  CBP  109.22  3.000
 9LZ  NBY  CCS  CBP  113.46  3.000
 9LZ  H39  CCS  CCG  105.99  3.000
 9LZ  CBP  CCS  CCG  112.09  3.000
 9LZ  NBY  CCS  CCG  110.99  3.000
 9LZ  H41  CBP  H40  108.19  3.000
 9LZ  H41  CBP  SCU  106.67  3.000
 9LZ  H40  CBP  SCU  108.24  3.000
 9LZ  H41  CBP  CCS  110.32  3.000
 9LZ  H40  CBP  CCS  111.61  3.000
 9LZ  SCU  CBP  CCS  111.61  3.000
 9LZ  OAJ  SCU  OAK  113.81  3.000
 9LZ  OAK  SCU  OAQ  113.29  3.000
 9LZ  OAJ  SCU  OAQ  112.57  3.000
 9LZ  OAK  SCU  CBP  105.01  3.000
 9LZ  OAJ  SCU  CBP  105.97  3.000
 9LZ  OAQ  SCU  CBP  105.19  3.000
 9LZ  H42  NBY  CCH  119.30  3.000
 9LZ  H42  NBY  CCS  117.29  3.000
 9LZ  CCH  NBY  CCS  122.73  3.000
 9LZ  CCT  CCH  OAI  122.04  3.000
 9LZ  OAI  CCH  NBY  123.20  3.000
 9LZ  CCT  CCH  NBY  114.62  3.000
 9LZ  H43  CCT  NBX  110.64  3.000
 9LZ  H43  CCT  CBQ  108.80  3.000
 9LZ  NBX  CCT  CBQ  110.53  3.000
 9LZ  H43  CCT  CCH  109.59  3.000
 9LZ  NBX  CCT  CCH  109.79  3.000
 9LZ  CBQ  CCT  CCH  107.42  3.000
 9LZ  H45  CBQ  H44  108.08  3.000
 9LZ  H45  CBQ  SCV  107.45  3.000
 9LZ  H44  CBQ  SCV  107.02  3.000
 9LZ  H45  CBQ  CCT  110.66  3.000
 9LZ  H44  CBQ  CCT  109.35  3.000
 9LZ  SCV  CBQ  CCT  114.06  3.000
 9LZ  OAL  SCV  OAM  112.95  3.000
 9LZ  OAL  SCV  OAR  113.29  3.000
 9LZ  OAM  SCV  OAR  114.02  3.000
 9LZ  OAL  SCV  CBQ  104.84  3.000
 9LZ  OAR  SCV  CBQ  105.84  3.000
 9LZ  OAM  SCV  CBQ  104.78  3.000
 9LZ  H46  NBX  CCE  121.22  3.000
 9LZ  H46  NBX  CCT  116.49  3.000
 9LZ  CCE  NBX  CCT  120.81  3.000
 9LZ  CCM  CCE  OAF  120.85  3.000
 9LZ  OAF  CCE  NBX  122.68  3.000
 9LZ  CCM  CCE  NBX  116.47  3.000
 9LZ  CBF  CCM  CAY  117.55  3.000
 9LZ  CAY  CCM  CCE  119.00  3.000
 9LZ  CBF  CCM  CCE  123.36  3.000
 9LZ  H47  CAY  CAV  119.95  3.000
 9LZ  H47  CAY  CCM  120.27  3.000
 9LZ  CAV  CAY  CCM  119.78  3.000
 9LZ  H48  CAV  CCI  121.49  3.000
 9LZ  H48  CAV  CAY  122.07  3.000
 9LZ  CCI  CAV  CAY  116.45  3.000
 9LZ  NBR  CCI  FAS  115.72  3.000
 9LZ  FAS  CCI  CAV  118.67  3.000
 9LZ  NBR  CCI  CAV  125.61  3.000
 9LZ  CBF  NBR  CCI  117.45  3.000
 9LZ  H49  CBF  NBR  115.43  3.000
 9LZ  H49  CBF  CCM  121.41  3.000
 9LZ  NBR  CBF  CCM  123.15  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
 9LZ  CONST_01  CCN  CBE  CBB  CCK     0.00   0.0  0
 9LZ  CONST_02  CCN  CCO  CBG  CCK     0.00   0.0  0
 9LZ  CONST_03  CBD  CCO  CBG  CCK   180.00   0.0  0
 9LZ  CONST_04  CBE  CBB  CCK  CBG     0.00   0.0  0
 9LZ  CONST_05  CBE  CCN  CCO  CBG     0.00   0.0  0
 9LZ  CONST_06  CBC  CCN  CCO  CBG   180.00   0.0  0
 9LZ  CONST_07  CAU  CBD  CCO  CBG   180.00   0.0  0
 9LZ  CONST_08  CBB  CBE  CCN  CCO     0.00   0.0  0
 9LZ  CONST_09  CAT  CBC  CCN  CCO     0.00   0.0  0
 9LZ  CONST_10  CBB  CCK  CBG  CCO     0.00   0.0  0
 9LZ  CONST_11  CAT  CAU  CBD  CCO     0.00   0.0  0
 9LZ  CONST_12  CBE  CCN  CCO  CBD   180.00   0.0  0
 9LZ  CONST_13  CBC  CCN  CCO  CBD     0.00   0.0  0
 9LZ  CONST_14  CBC  CAT  CAU  CBD     0.00   0.0  0
 9LZ  CONST_15  CCN  CBC  CAT  CAU     0.00   0.0  0
 9LZ  CONST_16  CCN  CCO  CBD  CAU     0.00   0.0  0
 9LZ  CONST_17  CBE  CCN  CBC  CAT   180.00   0.0  0
 9LZ  CONST_18  CBB  CBE  CCN  CBC   180.00   0.0  0
 9LZ  CONST_19  CCJ  CAX  CBA  CCL     0.00   0.0  0
 9LZ  CONST_20  CCJ  CAW  CAZ  CCL     0.00   0.0  0
 9LZ  CONST_21  CAW  CCJ  CAX  CBA     0.00   0.0  0
 9LZ  CONST_22  CAW  CAZ  CCL  CBA     0.00   0.0  0
 9LZ  CONST_23  CAZ  CCL  CBA  CAX     0.00   0.0  0
 9LZ  CONST_24  CAZ  CAW  CCJ  CAX     0.00   0.0  0
 9LZ  CONST_25  CCI  NBR  CBF  CCM     0.00   0.0  0
 9LZ  CONST_26  CCI  CAV  CAY  CCM     0.00   0.0  0
 9LZ  CONST_27  NBR  CBF  CCM  CAY     0.00   0.0  0
 9LZ  CONST_28  NBR  CCI  CAV  CAY     0.00   0.0  0
 9LZ  CONST_29  CBF  NBR  CCI  CAV     0.00   0.0  0
 9LZ  CONST_30  CBF  CCM  CAY  CAV     0.00   0.0  0
 9LZ  CONST_31  CBE  CBB  CCK  CBO   180.00   0.0  0
 9LZ  CONST_32  CCO  CBG  CCK  CBO   180.00   0.0  0
 9LZ  CONST_33  CAX  CBA  CCL  CCD   180.00   0.0  0
 9LZ  CONST_34  CAW  CAZ  CCL  CCD   180.00   0.0  0
 9LZ  CONST_35  CBN  CCJ  CAX  CBA   180.00   0.0  0
 9LZ  CONST_36  CBN  CCJ  CAW  CAZ   180.00   0.0  0
 9LZ  CONST_37  NBR  CBF  CCM  CCE   180.00   0.0  0
 9LZ  CONST_38  CAV  CAY  CCM  CCE   180.00   0.0  0
 9LZ  CONST_39  FAS  CCI  CAV  CAY   180.00   0.0  0
 9LZ  CONST_40  CBF  NBR  CCI  FAS   180.00   0.0  0
 9LZ  CONST_41  H29  CBE  CBB  CCK   180.00   0.0  0
 9LZ  CONST_42  H30  CBB  CCK  CBG   180.00   0.0  0
 9LZ  CONST_43  H25  CBD  CCO  CBG     0.00   0.0  0
 9LZ  CONST_44  H28  CBC  CCN  CCO   180.00   0.0  0
 9LZ  CONST_45  H26  CAU  CBD  CCO   180.00   0.0  0
 9LZ  CONST_46  H24  CBG  CCO  CBD     0.00   0.0  0
 9LZ  CONST_47  H27  CAT  CAU  CBD   180.00   0.0  0
 9LZ  CONST_48  H33  CAX  CBA  CCL   180.00   0.0  0
 9LZ  CONST_49  H35  CAW  CAZ  CCL   180.00   0.0  0
 9LZ  CONST_50  H34  CAZ  CCL  CBA   180.00   0.0  0
 9LZ  CONST_51  H32  CBA  CCL  CAZ   180.00   0.0  0
 9LZ  CONST_52  H48  CAV  CAY  CCM   180.00   0.0  0
 9LZ  CONST_53  H49  CBF  CCM  CAY   180.00   0.0  0
 9LZ  CONST_54  H47  CAY  CAV  CCI   180.00   0.0  0
 9LZ  CONST_55  CCL  CCD  NBW  CCR   180.00   0.0  0
 9LZ  CONST_56  CCM  CCE  NBX  CCT   180.00   0.0  0
 9LZ  CONST_57  H31  NBW  CCD  CCL     0.00   0.0  0
 9LZ  CONST_60  CA   N    CCC  OAD     0.00   0.0  0
 9LZ  CONST_61  CCR  CCF  NBS  CBJ   180.00   0.0  0
 9LZ  CONST_62  OAG  CCF  NBS  CBJ     0.00   0.0  0
 9LZ  CONST_63  OAE  CCD  NBW  CCR     0.00   0.0  0
 9LZ  CONST_64  OAH  CCG  NBT  CBN     0.00   0.0  0
 9LZ  CONST_65  CCS  CCG  NBT  CBN   180.00   0.0  0
 9LZ  CONST_66  CCT  CCH  NBY  CCS   180.00   0.0  0
 9LZ  CONST_67  OAI  CCH  NBY  CCS     0.00   0.0  0
 9LZ  CONST_68  OAF  CCE  NBX  CCT     0.00   0.0  0
 9LZ  CONST_70  CA   N    CCC  NBV   180.00   0.0  0
 9LZ  CONST_72  H9   N    CCC  OAD   180.00   0.0  0
 9LZ  CONST_73  H20  NBS  CCF  OAG   180.00   0.0  0
 9LZ  CONST_74  H38  NBT  CCG  OAH   180.00   0.0  0
 9LZ  CONST_75  H42  NBY  CCH  OAI   180.00   0.0  0
 9LZ  Var_01    CBB  CCK  CBO  CCR    71.41  30.0  2
 9LZ  Var_02    CBA  CCL  CCD  NBW   153.63  30.0  2
 9LZ  Var_03    NBT  CBN  CCJ  CAX  -159.23  30.0  3
 9LZ  Var_04    CBF  CCM  CCE  NBX   -25.10  30.0  2
 9LZ  Var_05    CCG  NBT  CBN  CCJ    69.83  30.0  3
 9LZ  Var_06    CBM  CBK  CBZ  OAA   -25.05  30.0  3
 9LZ  Var_07    CCQ  CBM  CBK  CBZ   178.15  30.0  3
 9LZ  Var_08    CBH  CBI  CB   CA     57.18  30.0  1
 9LZ  Var_09    CBJ  CBH  CBI  CB   -177.70  30.0  3
 9LZ  Var_10    NBS  CBJ  CBH  CBI   -66.02  30.0  3
 9LZ  Var_11    CCF  NBS  CBJ  CBH   -90.46  30.0  3
 9LZ  Var_12    OAQ  SCU  CBP  CCS   -69.25  30.0  3
 9LZ  Var_13    OAM  SCV  CBQ  CCT  -175.75  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 9LZ  chir_01  CCQ  CCB  CBM  NBV  positiv
 9LZ  chir_02  CA   N    CB   C    negativ
 9LZ  chir_03  CCR  CBO  NBW  CCF  positiv
 9LZ  chir_04  CCS  CCG  NBY  CBP  positiv
 9LZ  chir_05  CCT  NBX  CBQ  CCH  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
 9LZ  plan-1   CCD  0.020
 9LZ  plan-1   CCL  0.020
 9LZ  plan-1   CBA  0.020
 9LZ  plan-1   CAX  0.020
 9LZ  plan-1   CAZ  0.020
 9LZ  plan-1   CAW  0.020
 9LZ  plan-1   CCJ  0.020
 9LZ  plan-1   CBN  0.020
 9LZ  plan-1   H32  0.020
 9LZ  plan-1   H33  0.020
 9LZ  plan-1   H34  0.020
 9LZ  plan-1   H35  0.020
 9LZ  plan-2   CCT  0.020
 9LZ  plan-2   NBX  0.020
 9LZ  plan-2   CCE  0.020
 9LZ  plan-2   OAF  0.020
 9LZ  plan-2   CCM  0.020
 9LZ  plan-2   H46  0.020
 9LZ  plan-3   OAA  0.020
 9LZ  plan-3   CBZ  0.020
 9LZ  plan-3   OAN  0.020
 9LZ  plan-3   CBK  0.020
 9LZ  plan-4   CCQ  0.020
 9LZ  plan-4   CCB  0.020
 9LZ  plan-4   OAP  0.020
 9LZ  plan-4   OAC  0.020
 9LZ  plan-5   CCE  0.020
 9LZ  plan-5   CCM  0.020
 9LZ  plan-5   CAY  0.020
 9LZ  plan-5   CAV  0.020
 9LZ  plan-5   CCI  0.020
 9LZ  plan-5   FAS  0.020
 9LZ  plan-5   NBR  0.020
 9LZ  plan-5   CBF  0.020
 9LZ  plan-5   H47  0.020
 9LZ  plan-5   H48  0.020
 9LZ  plan-5   H49  0.020
 9LZ  plan-6   CA   0.020
 9LZ  plan-6   C    0.020
 9LZ  plan-6   O    0.020
 9LZ  plan-6   OXT  0.020
 9LZ  plan-7   CBO  0.020
 9LZ  plan-7   CCK  0.020
 9LZ  plan-7   CBG  0.020
 9LZ  plan-7   CCO  0.020
 9LZ  plan-7   CBD  0.020
 9LZ  plan-7   CAU  0.020
 9LZ  plan-7   CAT  0.020
 9LZ  plan-7   CBC  0.020
 9LZ  plan-7   CCN  0.020
 9LZ  plan-7   CBE  0.020
 9LZ  plan-7   CBB  0.020
 9LZ  plan-7   H24  0.020
 9LZ  plan-7   H25  0.020
 9LZ  plan-7   H26  0.020
 9LZ  plan-7   H27  0.020
 9LZ  plan-7   H28  0.020
 9LZ  plan-7   H29  0.020
 9LZ  plan-7   H30  0.020
 9LZ  plan-8   CCQ  0.020
 9LZ  plan-8   NBV  0.020
 9LZ  plan-8   CCC  0.020
 9LZ  plan-8   OAD  0.020
 9LZ  plan-8   N    0.020
 9LZ  plan-8   CA   0.020
 9LZ  plan-8   H8   0.020
 9LZ  plan-8   H9   0.020
 9LZ  plan-9   CBJ  0.020
 9LZ  plan-9   NBS  0.020
 9LZ  plan-9   CCF  0.020
 9LZ  plan-9   OAG  0.020
 9LZ  plan-9   CCR  0.020
 9LZ  plan-9   H20  0.020
 9LZ  plan-10  CCR  0.020
 9LZ  plan-10  NBW  0.020
 9LZ  plan-10  CCD  0.020
 9LZ  plan-10  OAE  0.020
 9LZ  plan-10  CCL  0.020
 9LZ  plan-10  H31  0.020
 9LZ  plan-11  CBN  0.020
 9LZ  plan-11  NBT  0.020
 9LZ  plan-11  CCG  0.020
 9LZ  plan-11  OAH  0.020
 9LZ  plan-11  CCS  0.020
 9LZ  plan-11  H38  0.020
 9LZ  plan-12  CCS  0.020
 9LZ  plan-12  NBY  0.020
 9LZ  plan-12  CCH  0.020
 9LZ  plan-12  OAI  0.020
 9LZ  plan-12  CCT  0.020
 9LZ  plan-12  H42  0.020

