# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun 23 13:15:05 2020
#   Inital geometry file: a 215 line input string
#   Ligand name: ethyl (5S,8S,14S)-11-(3-amino-3-oxopropyl)-8-benzyl-14-hydroxy-5-(2-methylpropyl)-3,6,9,12-tetraoxo-1-phenyl-2-oxa-4,7,10,11-tetraazapentadecan-15-oate (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)[C@@H](O)CC(=O)N(CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2
#
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
 AZP  AZP  'ethyl (5S,8S,14S)-11-(3-amino-3-oxopropyl)-8-benzyl-14-hydroxy-5-(2-methylpropyl)-3,6,9,12-tetraoxo-1-phenyl-2-oxa-4,7,10,11-tetraazapentadecan-15-oate (non-preferred name)'  ligand  89  46  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_AZP
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
 AZP  N     N  NH1   0  -0.646   3.2518   0.6328   0.8398
 AZP  CAI   C  C     0   0.777   4.1318  -0.3873   0.7968
 AZP  OAH   O  O2    0  -0.480   5.2032  -0.0540   0.0697
 AZP  CAG   C  CH2   0  -0.254   6.2539  -1.0221  -0.0211
 AZP  CAE   C  CR6   0   0.081   7.2519  -0.4950  -1.0062
 AZP  CAD   C  CR16  0  -0.300   8.4542   0.0546  -0.5761
 AZP  CAC   C  CR16  0  -0.241   9.3714   0.5521  -1.4938
 AZP  CAB   C  CR16  0  -0.261   9.0889   0.5076  -2.8517
 AZP  CAA   C  CR16  0  -0.243   7.8871  -0.0370  -3.2899
 AZP  CAF   C  CR16  0  -0.280   6.9759  -0.5349  -2.3711
 AZP  OAL   O  O     0  -0.516   3.9974  -1.4581   1.3527
 AZP  CA    C  CH1   0  -0.251   1.9370   0.4977   1.4119
 AZP  CB    C  CH2   0  -0.415   1.5593   1.7259   2.2410
 AZP  CG    C  CH1   0  -0.229   2.4913   2.0070   3.4205
 AZP  CD1   C  CH3   0  -0.655   2.0153   3.2563   4.1558
 AZP  CD2   C  CH3   0  -0.671   2.5859   0.8238   4.3784
 AZP  C     C  C     0   0.592   0.9122   0.3045   0.2953
 AZP  O     O  O     0  -0.479   0.9144   1.0139  -0.6960
 AZP  NAS   N  NH1   0  -0.631   0.0155  -0.6692   0.5254
 AZP  CAT   C  CH1   0  -0.222  -1.0028  -1.0588  -0.4082
 AZP  CAV   C  CH2   0  -0.523  -0.6839  -2.4287  -1.0429
 AZP  CAW   C  CR6   0   0.144   0.6060  -2.3821  -1.8105
 AZP  CBF   C  CR16  0  -0.300   1.8190  -2.6745  -1.1930
 AZP  CBG   C  CR16  0  -0.244   3.0113  -2.5903  -1.8998
 AZP  CBH   C  CR16  0  -0.276   3.0067  -2.2104  -3.2345
 AZP  CBI   C  CR16  0  -0.237   1.8018  -1.9138  -3.8593
 AZP  CBJ   C  CR16  0  -0.301   0.6126  -1.9991  -3.1500
 AZP  CAU   C  C     0   0.568  -2.3428  -1.1239   0.3102
 AZP  OAY   O  O     0  -0.440  -2.4489  -1.3881   1.4884
 AZP  NAX   N  NH1   0  -0.525  -3.4082  -0.8852  -0.4944
 AZP  NAZ   N  NT    0  -0.335  -4.6808  -0.9839  -0.0133
 AZP  CBA   C  CH2   0  -0.281  -5.3011  -2.2987  -0.0616
 AZP  CBB   C  CH2   0  -0.594  -5.7283  -2.6524  -1.4778
 AZP  CBC   C  C     0   0.533  -6.3378  -4.0365  -1.5698
 AZP  NBE   N  NH2   0  -0.803  -6.5993  -4.4506  -2.8181
 AZP  OBD   O  O     0  -0.493  -6.5758  -4.7121  -0.5788
 AZP  CBK   C  C     0   0.597  -5.2814   0.1078   0.5459
 AZP  OBL   O  O     0  -0.463  -6.3858   0.0350   1.0456
 AZP  CBM   C  CH2   0  -0.632  -4.4754   1.3899   0.5146
 AZP  CBO   C  CH1   0  -0.061  -5.3236   2.6133   0.8660
 AZP  OBN   O  OH1   0  -0.647  -6.3732   2.8240  -0.0262
 AZP  CBP   C  C     0   0.556  -4.4070   3.8302   0.9208
 AZP  OBQ   O  O     0  -0.442  -4.4496   4.7310   0.1218
 AZP  OBR   O  O2    0  -0.450  -3.5488   3.7516   1.9189
 AZP  CBS   C  CH2   0  -0.182  -2.5320   4.7652   2.0273
 AZP  CBT   C  CH3   0  -0.693  -1.6142   4.3725   3.1580
 AZP  HN    H  HNH1  0   0.399   3.4329   1.4476   0.2729
 AZP  HAG1  H  HCH2  0   0.254   6.7144  -1.1710   0.9580
 AZP  HAG2  H  HCH2  0   0.252   5.8548  -1.9829  -0.3532
 AZP  HAD   H  HCR6  0   0.256   8.6790   0.0925   0.4832
 AZP  HAC   H  HCR6  0   0.259  10.3054   0.9741  -1.1467
 AZP  HAB   H  HCR6  0   0.259   9.8035   0.8923  -3.5680
 AZP  HAA   H  HCR6  0   0.259   7.6623  -0.0771  -4.3478
 AZP  HAF   H  HCR6  0   0.247   6.0433  -0.9632  -2.7196
 AZP  HA    H  HCH1  0   0.279   1.9472  -0.3811   2.0565
 AZP  HB1   H  HCH2  0   0.241   1.5234   2.6026   1.5866
 AZP  HB2   H  HCH2  0   0.237   0.5409   1.5788   2.6174
 AZP  HG    H  HCH1  0   0.225   3.4919   2.2097   3.0250
 AZP  HD11  H  HCH3  0   0.216   1.0251   3.1016   4.5915
 AZP  HD12  H  HCH3  0   0.230   2.6949   3.5195   4.9676
 AZP  HD13  H  HCH3  0   0.225   1.9478   4.1152   3.4856
 AZP  HD21  H  HCH3  0   0.230   3.0704  -0.0417   3.9251
 AZP  HD22  H  HCH3  0   0.233   3.1679   1.0904   5.2619
 AZP  HD23  H  HCH3  0   0.218   1.5941   0.5128   4.7160
 AZP  HAS   H  HNH1  0   0.405   0.1116  -1.2320   1.3565
 AZP  HAT   H  HCH1  0   0.303  -1.0435  -0.3042  -1.1959
 AZP  HAV1  H  HCH2  0   0.274  -0.6326  -3.1801  -0.2511
 AZP  HAV2  H  HCH2  0   0.268  -1.5056  -2.7156  -1.7028
 AZP  HBF   H  HCR6  0   0.246   1.8377  -2.9725  -0.1520
 AZP  HBG   H  HCR6  0   0.256   3.9439  -2.8334  -1.4076
 AZP  HBH   H  HCR6  0   0.252   3.9344  -2.1504  -3.7894
 AZP  HBI   H  HCR6  0   0.254   1.7881  -1.6208  -4.9012
 AZP  HBJ   H  HCR6  0   0.246  -0.3244  -1.7698  -3.6451
 AZP  HAX   H  HNH1  0   0.424  -3.2881  -0.6533  -1.4706
 AZP  HBA1  H  HCH2  0   0.261  -4.5873  -3.0268   0.3254
 AZP  HBA2  H  HCH2  0   0.269  -6.1537  -2.2956   0.6114
 AZP  HBB1  H  HCH2  0   0.287  -6.4623  -1.9256  -1.8386
 AZP  HBB2  H  HCH2  0   0.268  -4.8790  -2.5919  -2.1642
 AZP  HBE1  H  HNH2  0   0.407  -6.4102  -3.8738  -3.6195
 AZP  HBE2  H  HNH2  0   0.400  -7.0434  -5.3396  -2.9795
 AZP  HBM1  H  HCH2  0   0.286  -4.0175   1.5351  -0.4675
 AZP  HBM2  H  HCH2  0   0.296  -3.6516   1.2933   1.2272
 AZP  HBO   H  HCH1  0   0.281  -5.7664   2.4744   1.8560
 AZP  HBN   H  HOH1  0   0.447  -6.0184   3.1426  -0.8640
 AZP  HBS1  H  HCH2  0   0.242  -3.0001   5.7327   2.2167
 AZP  HBS2  H  HCH2  0   0.240  -1.9841   4.8319   1.0857
 AZP  HBT1  H  HCH3  0   0.243  -0.8150   5.1082   3.2422
 AZP  HBT2  H  HCH3  0   0.240  -2.1397   4.3350   4.1119
 AZP  HBT3  H  HCH3  0   0.234  -1.1535   3.4013   2.9772

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
 AZP  N    CAI   single    1.348  0.020  1.348
 AZP  N    CA    single    1.440  0.020  1.440
 AZP  N    HN    single    0.860  0.020  1.020
 AZP  CAI  OAH   single    1.337  0.020  1.337
 AZP  CAI  OAL   double    1.214  0.020  1.214
 AZP  OAH  CAG   single    1.432  0.020  1.432
 AZP  CAG  CAE   single    1.498  0.020  1.498
 AZP  CAG  HAG1  single    0.970  0.020  1.090
 AZP  CAG  HAG2  single    0.970  0.020  1.090
 AZP  CAE  CAD   aromatic  1.390  0.020  1.390
 AZP  CAE  CAF   aromatic  1.393  0.020  1.393
 AZP  CAD  CAC   aromatic  1.390  0.020  1.390
 AZP  CAD  HAD   single    0.930  0.020  1.080
 AZP  CAC  CAB   aromatic  1.388  0.020  1.388
 AZP  CAC  HAC   single    0.930  0.020  1.080
 AZP  CAB  CAA   aromatic  1.390  0.020  1.390
 AZP  CAB  HAB   single    0.930  0.020  1.080
 AZP  CAA  CAF   aromatic  1.386  0.020  1.386
 AZP  CAA  HAA   single    0.930  0.020  1.080
 AZP  CAF  HAF   single    0.930  0.020  1.080
 AZP  CA   CB    single    1.529  0.020  1.529
 AZP  CA   C     single    1.528  0.020  1.528
 AZP  CA   HA    single    0.970  0.020  1.090
 AZP  CB   CG    single    1.529  0.020  1.529
 AZP  CB   HB1   single    0.970  0.020  1.090
 AZP  CB   HB2   single    0.970  0.020  1.090
 AZP  CG   CD1   single    1.526  0.020  1.526
 AZP  CG   CD2   single    1.525  0.020  1.525
 AZP  CG   HG    single    0.970  0.020  1.090
 AZP  CD1  HD11  single    0.970  0.020  1.090
 AZP  CD1  HD12  single    0.970  0.020  1.090
 AZP  CD1  HD13  single    0.970  0.020  1.090
 AZP  CD2  HD21  single    0.970  0.020  1.090
 AZP  CD2  HD22  single    0.970  0.020  1.090
 AZP  CD2  HD23  single    0.970  0.020  1.090
 AZP  C    O     double    1.219  0.020  1.219
 AZP  C    NAS   single    1.344  0.020  1.344
 AZP  NAS  CAT   single    1.435  0.020  1.435
 AZP  NAS  HAS   single    0.860  0.020  1.020
 AZP  CAT  CAV   single    1.543  0.020  1.543
 AZP  CAT  CAU   single    1.522  0.020  1.522
 AZP  CAT  HAT   single    0.970  0.020  1.090
 AZP  CAV  CAW   single    1.502  0.020  1.502
 AZP  CAV  HAV1  single    0.970  0.020  1.090
 AZP  CAV  HAV2  single    0.970  0.020  1.090
 AZP  CAW  CBF   aromatic  1.392  0.020  1.392
 AZP  CAW  CBJ   aromatic  1.393  0.020  1.393
 AZP  CBF  CBG   aromatic  1.389  0.020  1.389
 AZP  CBF  HBF   single    0.930  0.020  1.080
 AZP  CBG  CBH   aromatic  1.388  0.020  1.388
 AZP  CBG  HBG   single    0.930  0.020  1.080
 AZP  CBH  CBI   aromatic  1.389  0.020  1.389
 AZP  CBH  HBH   single    0.930  0.020  1.080
 AZP  CBI  CBJ   aromatic  1.387  0.020  1.387
 AZP  CBI  HBI   single    0.930  0.020  1.080
 AZP  CBJ  HBJ   single    0.930  0.020  1.080
 AZP  CAU  OAY   double    1.212  0.020  1.212
 AZP  CAU  NAX   single    1.356  0.020  1.356
 AZP  NAX  NAZ   single    1.364  0.020  1.364
 AZP  NAX  HAX   single    0.860  0.020  1.020
 AZP  NAZ  CBA   single    1.455  0.020  1.455
 AZP  NAZ  CBK   single    1.366  0.020  1.366
 AZP  CBA  CBB   single    1.521  0.020  1.521
 AZP  CBA  HBA1  single    0.970  0.020  1.090
 AZP  CBA  HBA2  single    0.970  0.020  1.090
 AZP  CBB  CBC   single    1.515  0.020  1.515
 AZP  CBB  HBB1  single    0.970  0.020  1.090
 AZP  CBB  HBB2  single    0.970  0.020  1.090
 AZP  CBC  NBE   single    1.341  0.020  1.341
 AZP  CBC  OBD   double    1.223  0.020  1.223
 AZP  NBE  HBE1  single    0.860  0.020  1.020
 AZP  NBE  HBE2  single    0.860  0.020  1.020
 AZP  CBK  OBL   double    1.214  0.020  1.214
 AZP  CBK  CBM   single    1.515  0.020  1.515
 AZP  CBM  CBO   single    1.530  0.020  1.530
 AZP  CBM  HBM1  single    0.970  0.020  1.090
 AZP  CBM  HBM2  single    0.970  0.020  1.090
 AZP  CBO  OBN   single    1.394  0.020  1.394
 AZP  CBO  CBP   single    1.524  0.020  1.524
 AZP  CBO  HBO   single    0.970  0.020  1.090
 AZP  OBN  HBN   single    0.850  0.020  0.980
 AZP  CBP  OBQ   double    1.205  0.020  1.205
 AZP  CBP  OBR   single    1.319  0.020  1.319
 AZP  OBR  CBS   single    1.440  0.020  1.440
 AZP  CBS  CBT   single    1.508  0.020  1.508
 AZP  CBS  HBS1  single    0.970  0.020  1.090
 AZP  CBS  HBS2  single    0.970  0.020  1.090
 AZP  CBT  HBT1  single    0.970  0.020  1.090
 AZP  CBT  HBT2  single    0.970  0.020  1.090
 AZP  CBT  HBT3  single    0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 AZP  HN    N    CA    117.56  3.000
 AZP  HN    N    CAI   118.43  3.000
 AZP  CA    N    CAI   122.53  3.000
 AZP  OAL   CAI  OAH   123.89  3.000
 AZP  OAL   CAI  N     125.50  3.000
 AZP  OAH   CAI  N     110.60  3.000
 AZP  CAG   OAH  CAI   117.00  3.000
 AZP  HAG2  CAG  HAG1  107.86  3.000
 AZP  HAG2  CAG  CAE   110.67  3.000
 AZP  HAG1  CAG  CAE   110.89  3.000
 AZP  HAG2  CAG  OAH   110.25  3.000
 AZP  HAG1  CAG  OAH   110.17  3.000
 AZP  CAE   CAG  OAH   107.02  3.000
 AZP  CAF   CAE  CAD   119.06  3.000
 AZP  CAF   CAE  CAG   120.15  3.000
 AZP  CAD   CAE  CAG   120.79  3.000
 AZP  HAD   CAD  CAC   119.74  3.000
 AZP  HAD   CAD  CAE   119.72  3.000
 AZP  CAC   CAD  CAE   120.54  3.000
 AZP  HAC   CAC  CAB   120.14  3.000
 AZP  HAC   CAC  CAD   119.84  3.000
 AZP  CAB   CAC  CAD   120.02  3.000
 AZP  HAB   CAB  CAA   120.08  3.000
 AZP  HAB   CAB  CAC   120.12  3.000
 AZP  CAA   CAB  CAC   119.80  3.000
 AZP  HAA   CAA  CAF   119.87  3.000
 AZP  HAA   CAA  CAB   120.14  3.000
 AZP  CAF   CAA  CAB   119.99  3.000
 AZP  HAF   CAF  CAA   119.63  3.000
 AZP  HAF   CAF  CAE   119.79  3.000
 AZP  CAA   CAF  CAE   120.59  3.000
 AZP  HA    CA   C     109.67  3.000
 AZP  HA    CA   CB    109.22  3.000
 AZP  C     CA   CB    109.40  3.000
 AZP  HA    CA   N     107.58  3.000
 AZP  C     CA   N     109.51  3.000
 AZP  CB    CA   N     111.44  3.000
 AZP  HB2   CB   HB1   106.40  3.000
 AZP  HB2   CB   CG    109.04  3.000
 AZP  HB1   CB   CG    109.50  3.000
 AZP  HB2   CB   CA    107.94  3.000
 AZP  HB1   CB   CA    109.10  3.000
 AZP  CG    CB   CA    114.54  3.000
 AZP  HG    CG   CD2   108.29  3.000
 AZP  HG    CG   CD1   107.92  3.000
 AZP  CD2   CG   CD1   110.60  3.000
 AZP  HG    CG   CB    108.20  3.000
 AZP  CD2   CG   CB    112.30  3.000
 AZP  CD1   CG   CB    109.39  3.000
 AZP  HD13  CD1  HD12  107.79  3.000
 AZP  HD13  CD1  HD11  107.47  3.000
 AZP  HD12  CD1  HD11  107.57  3.000
 AZP  HD13  CD1  CG    111.57  3.000
 AZP  HD12  CD1  CG    111.21  3.000
 AZP  HD11  CD1  CG    111.04  3.000
 AZP  HD23  CD2  HD22  107.66  3.000
 AZP  HD23  CD2  HD21  107.80  3.000
 AZP  HD22  CD2  HD21  107.07  3.000
 AZP  HD23  CD2  CG    111.01  3.000
 AZP  HD22  CD2  CG    110.62  3.000
 AZP  HD21  CD2  CG    112.47  3.000
 AZP  NAS   C    O     124.20  3.000
 AZP  NAS   C    CA    114.47  3.000
 AZP  O     C    CA    121.30  3.000
 AZP  HAS   NAS  CAT   116.89  3.000
 AZP  HAS   NAS  C     118.81  3.000
 AZP  CAT   NAS  C     123.98  3.000
 AZP  HAT   CAT  CAU   109.72  3.000
 AZP  HAT   CAT  CAV   108.94  3.000
 AZP  CAU   CAT  CAV   109.76  3.000
 AZP  HAT   CAT  NAS   107.94  3.000
 AZP  CAU   CAT  NAS   109.22  3.000
 AZP  CAV   CAT  NAS   111.22  3.000
 AZP  HAV2  CAV  HAV1  107.01  3.000
 AZP  HAV2  CAV  CAW   110.21  3.000
 AZP  HAV1  CAV  CAW   110.57  3.000
 AZP  HAV2  CAV  CAT   109.04  3.000
 AZP  HAV1  CAV  CAT   108.79  3.000
 AZP  CAW   CAV  CAT   111.11  3.000
 AZP  CBJ   CAW  CBF   118.69  3.000
 AZP  CBJ   CAW  CAV   120.27  3.000
 AZP  CBF   CAW  CAV   121.01  3.000
 AZP  HBF   CBF  CBG   119.41  3.000
 AZP  HBF   CBF  CAW   119.95  3.000
 AZP  CBG   CBF  CAW   120.64  3.000
 AZP  HBG   CBG  CBH   120.11  3.000
 AZP  HBG   CBG  CBF   119.66  3.000
 AZP  CBH   CBG  CBF   120.22  3.000
 AZP  HBH   CBH  CBI   120.06  3.000
 AZP  HBH   CBH  CBG   120.35  3.000
 AZP  CBI   CBH  CBG   119.59  3.000
 AZP  HBI   CBI  CBJ   119.87  3.000
 AZP  HBI   CBI  CBH   120.11  3.000
 AZP  CBJ   CBI  CBH   120.02  3.000
 AZP  HBJ   CBJ  CBI   119.62  3.000
 AZP  HBJ   CBJ  CAW   119.54  3.000
 AZP  CBI   CBJ  CAW   120.84  3.000
 AZP  NAX   CAU  OAY   123.11  3.000
 AZP  NAX   CAU  CAT   113.84  3.000
 AZP  OAY   CAU  CAT   123.04  3.000
 AZP  HAX   NAX  NAZ   117.92  3.000
 AZP  HAX   NAX  CAU   121.34  3.000
 AZP  NAZ   NAX  CAU   120.72  3.000
 AZP  CBK   NAZ  CBA   123.27  3.000
 AZP  CBK   NAZ  NAX   119.79  3.000
 AZP  CBA   NAZ  NAX   116.84  3.000
 AZP  HBA2  CBA  HBA1  107.20  3.000
 AZP  HBA2  CBA  CBB   110.92  3.000
 AZP  HBA1  CBA  CBB   111.04  3.000
 AZP  HBA2  CBA  NAZ   108.15  3.000
 AZP  HBA1  CBA  NAZ   108.21  3.000
 AZP  CBB   CBA  NAZ   111.15  3.000
 AZP  HBB2  CBB  HBB1  106.10  3.000
 AZP  HBB2  CBB  CBC   108.96  3.000
 AZP  HBB1  CBB  CBC   108.48  3.000
 AZP  HBB2  CBB  CBA   110.69  3.000
 AZP  HBB1  CBB  CBA   109.94  3.000
 AZP  CBC   CBB  CBA   112.45  3.000
 AZP  OBD   CBC  NBE   123.09  3.000
 AZP  OBD   CBC  CBB   122.27  3.000
 AZP  NBE   CBC  CBB   114.64  3.000
 AZP  HBE2  NBE  HBE1  117.50  3.000
 AZP  HBE2  NBE  CBC   120.53  3.000
 AZP  HBE1  NBE  CBC   121.89  3.000
 AZP  CBM   CBK  OBL   122.90  3.000
 AZP  CBM   CBK  NAZ   115.73  3.000
 AZP  OBL   CBK  NAZ   121.36  3.000
 AZP  HBM2  CBM  HBM1  106.36  3.000
 AZP  HBM2  CBM  CBO   109.80  3.000
 AZP  HBM1  CBM  CBO   109.41  3.000
 AZP  HBM2  CBM  CBK   108.22  3.000
 AZP  HBM1  CBM  CBK   110.73  3.000
 AZP  CBO   CBM  CBK   112.16  3.000
 AZP  HBO   CBO  CBP   108.20  3.000
 AZP  HBO   CBO  OBN   107.09  3.000
 AZP  CBP   CBO  OBN   110.80  3.000
 AZP  HBO   CBO  CBM   109.33  3.000
 AZP  CBP   CBO  CBM   108.26  3.000
 AZP  OBN   CBO  CBM   113.05  3.000
 AZP  HBN   OBN  CBO   109.22  3.000
 AZP  OBR   CBP  OBQ   124.72  3.000
 AZP  OBR   CBP  CBO   111.77  3.000
 AZP  OBQ   CBP  CBO   123.48  3.000
 AZP  CBS   OBR  CBP   118.34  3.000
 AZP  HBS2  CBS  HBS1  108.11  3.000
 AZP  HBS2  CBS  CBT   110.92  3.000
 AZP  HBS1  CBS  CBT   111.21  3.000
 AZP  HBS2  CBS  OBR   109.43  3.000
 AZP  HBS1  CBS  OBR   109.53  3.000
 AZP  CBT   CBS  OBR   107.63  3.000
 AZP  HBT3  CBT  HBT2  108.56  3.000
 AZP  HBT3  CBT  HBT1  107.73  3.000
 AZP  HBT2  CBT  HBT1  108.02  3.000
 AZP  HBT3  CBT  CBS   111.40  3.000
 AZP  HBT2  CBT  CBS   111.82  3.000
 AZP  HBT1  CBT  CBS   109.18  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
 AZP  CONST_01  CAB   CAC  CAD  CAE     0.00   0.0  0
 AZP  CONST_02  CAB   CAA  CAF  CAE     0.00   0.0  0
 AZP  CONST_03  CAA   CAF  CAE  CAD     0.00   0.0  0
 AZP  CONST_04  CAA   CAB  CAC  CAD     0.00   0.0  0
 AZP  CONST_05  CAF   CAE  CAD  CAC     0.00   0.0  0
 AZP  CONST_06  CAF   CAA  CAB  CAC     0.00   0.0  0
 AZP  CONST_07  CBH   CBG  CBF  CAW     0.00   0.0  0
 AZP  CONST_08  CBH   CBI  CBJ  CAW     0.00   0.0  0
 AZP  CONST_09  CBI   CBJ  CAW  CBF     0.00   0.0  0
 AZP  CONST_10  CBI   CBH  CBG  CBF     0.00   0.0  0
 AZP  CONST_11  CBJ   CAW  CBF  CBG     0.00   0.0  0
 AZP  CONST_12  CBJ   CBI  CBH  CBG     0.00   0.0  0
 AZP  CONST_13  CAC   CAD  CAE  CAG   180.00   0.0  0
 AZP  CONST_14  CAA   CAF  CAE  CAG   180.00   0.0  0
 AZP  CONST_15  CBG   CBF  CAW  CAV   180.00   0.0  0
 AZP  CONST_16  CBI   CBJ  CAW  CAV   180.00   0.0  0
 AZP  CONST_17  HAC   CAC  CAD  CAE   180.00   0.0  0
 AZP  CONST_18  HAA   CAA  CAF  CAE   180.00   0.0  0
 AZP  CONST_19  HAF   CAF  CAE  CAD   180.00   0.0  0
 AZP  CONST_20  HAB   CAB  CAC  CAD   180.00   0.0  0
 AZP  CONST_21  HAD   CAD  CAC  CAB   180.00   0.0  0
 AZP  CONST_22  HBG   CBG  CBF  CAW   180.00   0.0  0
 AZP  CONST_23  HBI   CBI  CBJ  CAW   180.00   0.0  0
 AZP  CONST_24  HBJ   CBJ  CAW  CBF   180.00   0.0  0
 AZP  CONST_25  HBH   CBH  CBG  CBF   180.00   0.0  0
 AZP  CONST_26  HBF   CBF  CBG  CBH   180.00   0.0  0
 AZP  CONST_27  CAT   NAS  C    CA    180.00   0.0  0
 AZP  CONST_28  CAT   NAS  C    O       0.00   0.0  0
 AZP  CONST_29  NAZ   NAX  CAU  CAT   180.00   0.0  0
 AZP  CONST_30  NAZ   NAX  CAU  OAY     0.00   0.0  0
 AZP  CONST_31  OBL   CBK  NAZ  NAX   180.00   0.0  0
 AZP  CONST_32  CBM   CBK  NAZ  NAX     0.00   0.0  0
 AZP  CONST_33  OBL   CBK  NAZ  CBA     0.00   0.0  0
 AZP  CONST_34  CBM   CBK  NAZ  CBA   180.00   0.0  0
 AZP  CONST_35  HAS   NAS  C    CA      0.00   0.0  0
 AZP  CONST_36  HAX   NAX  CAU  CAT     0.00   0.0  0
 AZP  CONST_37  HBE1  NBE  CBC  CBB     0.00   0.0  0
 AZP  CONST_38  HBE2  NBE  CBC  CBB   180.00   0.0  0
 AZP  Var_01    CAD   CAE  CAG  OAH   103.94  30.0  2
 AZP  Var_02    CBF   CAW  CAV  CAT    89.90  30.0  2
 AZP  Var_03    CAE   CAG  OAH  CAI   173.35  30.0  3
 AZP  Var_04    CA    N    CAI  OAH   172.11  30.0  1
 AZP  Var_05    OAL   CAI  OAH  CAG    -1.37  30.0  1
 AZP  Var_06    CD1   CG   CB   CA    179.56  30.0  3
 AZP  Var_07    CBA   NAZ  NAX  CAU   -87.38  30.0  2
 AZP  Var_08    CBB   CBA  NAZ  NAX   -75.21  30.0  3
 AZP  Var_09    CBC   CBB  CBA  NAZ   178.13  30.0  3
 AZP  Var_10    CBO   CBM  CBK  NAZ   167.18  30.0  3
 AZP  Var_11    NBE   CBC  CBB  CBA  -173.23  30.0  3
 AZP  Var_12    CBT   CBS  OBR  CBP  -174.64  30.0  3
 AZP  Var_13    HD11  CD1  CG   CB     63.72  30.0  3
 AZP  Var_14    HD21  CD2  CG   CB     66.51  30.0  3
 AZP  Var_15    HBT1  CBT  CBS  OBR   178.24  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
 AZP  chir_01  CA   N    CB   C    negativ
 AZP  chir_02  CAT  NAS  CAV  CAU  negativ
 AZP  chir_03  CBO  CBM  OBN  CBP  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 AZP  plan-1  CAG   0.020
 AZP  plan-1  CAE   0.020
 AZP  plan-1  CAD   0.020
 AZP  plan-1  CAC   0.020
 AZP  plan-1  CAB   0.020
 AZP  plan-1  CAA   0.020
 AZP  plan-1  CAF   0.020
 AZP  plan-1  HAD   0.020
 AZP  plan-1  HAC   0.020
 AZP  plan-1  HAB   0.020
 AZP  plan-1  HAA   0.020
 AZP  plan-1  HAF   0.020
 AZP  plan-2  N     0.020
 AZP  plan-2  CAI   0.020
 AZP  plan-2  OAH   0.020
 AZP  plan-2  OAL   0.020
 AZP  plan-3  CBO   0.020
 AZP  plan-3  CBP   0.020
 AZP  plan-3  OBQ   0.020
 AZP  plan-3  OBR   0.020
 AZP  plan-4  CAV   0.020
 AZP  plan-4  CAW   0.020
 AZP  plan-4  CBF   0.020
 AZP  plan-4  CBG   0.020
 AZP  plan-4  CBH   0.020
 AZP  plan-4  CBI   0.020
 AZP  plan-4  CBJ   0.020
 AZP  plan-4  HBF   0.020
 AZP  plan-4  HBG   0.020
 AZP  plan-4  HBH   0.020
 AZP  plan-4  HBI   0.020
 AZP  plan-4  HBJ   0.020
 AZP  plan-5  CA    0.020
 AZP  plan-5  C     0.020
 AZP  plan-5  O     0.020
 AZP  plan-5  NAS   0.020
 AZP  plan-5  CAT   0.020
 AZP  plan-5  HAS   0.020
 AZP  plan-6  CAT   0.020
 AZP  plan-6  CAU   0.020
 AZP  plan-6  OAY   0.020
 AZP  plan-6  NAX   0.020
 AZP  plan-6  NAZ   0.020
 AZP  plan-6  HAX   0.020
 AZP  plan-7  CBB   0.020
 AZP  plan-7  CBC   0.020
 AZP  plan-7  NBE   0.020
 AZP  plan-7  OBD   0.020
 AZP  plan-7  HBE1  0.020
 AZP  plan-7  HBE2  0.020
 AZP  plan-8  NAX   0.020
 AZP  plan-8  NAZ   0.020
 AZP  plan-8  CBA   0.020
 AZP  plan-8  CBK   0.020
 AZP  plan-8  OBL   0.020
 AZP  plan-8  CBM   0.020

