# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Aug  5 12:36:22 2022
#   Inital geometry file: a 189 line input string
#   Ligand name: 1-{2-[3,5-dicyclopropyl-4-(4-{[(quinoxaline-2-carbonyl)amino]methyl}-1H-1,2,3-triazol-1-yl)phenyl]acetamido}cyclohexane-1-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C1(CCCCC1)NC(=O)Cc2cc(C3CC3)c(n4cc(CNC(=O)c5cnc6ccccc6n5)nn4)c(c2)C7CC7
#
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
 ZLA  ZLA  "1-{2-[3,5-dicyclopropyl-4-(4-{[(quinoxaline-2-carbonyl)amino]methyl}-1H-1,2,3-triazol-1-yl)phenyl]acetamido}cyclohexane-1-carboxylic acid"  ligand  78  44  .  2022-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ZLA
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
 ZLA  CAA  C  CR16   0  -0.295   -3.1641   7.9756  14.9017
 ZLA  CAB  C  CR16   0  -0.246   -2.7886   8.3485  16.1633
 ZLA  CAC  C  CR16   0  -0.247   -3.6445   9.1288  16.9721
 ZLA  CAD  C  CR16   0  -0.303   -4.8676   9.5292  16.5097
 ZLA  CAE  C  CR66   0   0.243   -5.2767   9.1588  15.2108
 ZLA  CAF  C  CR66   0   0.229   -4.4193   8.3755  14.3988
 ZLA  CAI  C  CR6    0   0.070   -6.8182   9.1855  13.5434
 ZLA  CAJ  C  CR16   0  -0.082   -5.9595   8.4018  12.7318
 ZLA  CAK  C  C      0   0.547   -8.1700   9.5708  13.0203
 ZLA  CAN  C  CH2    0  -0.401  -10.3273  10.5423  13.5973
 ZLA  CAQ  C  CR5    0   0.160  -11.1325   9.3192  13.8915
 ZLA  CAR  C  CR15   0  -0.075  -11.1763   8.1349  13.2042
 ZLA  CAT  C  CR6    0   0.205  -12.0646   5.9271  13.8150
 ZLA  CAU  C  CR6    0   0.162  -11.1786   5.0964  14.5042
 ZLA  CAV  C  CR6    0   0.163  -13.0016   5.4479  12.9053
 ZLA  CAW  C  CR16   0  -0.416  -13.0188   4.0760  12.6677
 ZLA  CAX  C  CR6    0   0.105  -12.1246   3.2209  13.3005
 ZLA  CAY  C  CR16   0  -0.401  -11.2332   3.7372  14.2375
 ZLA  CAZ  C  CH1    0  -0.295  -10.1974   5.6815  15.4579
 ZLA  CBA  C  CH2    0  -0.475   -8.9666   6.3717  14.9390
 ZLA  CBB  C  CH2    0  -0.493   -8.8480   5.0754  15.6769
 ZLA  CBC  C  CH1    0  -0.313  -13.9055   6.4001  12.2087
 ZLA  CBD  C  CH2    0  -0.490  -14.6288   6.0433  10.9480
 ZLA  CBE  C  CH2    0  -0.464  -13.4890   7.0087  10.8955
 ZLA  CBF  C  CH2    0  -0.628  -12.0170   1.7804  12.8944
 ZLA  CBG  C  C      0   0.543  -10.8364   1.4903  11.9611
 ZLA  CBJ  C  CT     0   0.006   -9.2371   2.5465  10.3736
 ZLA  CBK  C  CH2    0  -0.439   -7.5389   3.2961  12.1193
 ZLA  CBL  C  CH2    0  -0.411   -7.9119   2.2424  11.0827
 ZLA  CBM  C  CH2    0  -0.469   -9.1673   3.9670   9.7828
 ZLA  CBN  C  CH2    0  -0.447   -8.7698   5.0377  10.7990
 ZLA  CBO  C  CH2    0  -0.432   -7.4628   4.6845  11.4970
 ZLA  CBP  C  C      0   0.432   -9.5414   1.5715   9.1907
 ZLA  NAG  N  N      0  -0.378   -4.7916   8.0080  13.1518
 ZLA  NAH  N  N      0  -0.412   -6.4819   9.5485  14.7489
 ZLA  NAL  N  NH1    0  -0.629   -8.9177  10.3066  13.8496
 ZLA  NAO  N  N      0  -0.100  -12.3148   7.9619  15.0794
 ZLA  NAP  N  N      0  -0.312  -11.8513   9.1612  15.0263
 ZLA  NAS  N  NR5    0  -0.362  -11.9137   7.3287  13.9845
 ZLA  NBH  N  NH1    0  -0.645  -10.3364   2.5538  11.3269
 ZLA  OAM  O  O      0  -0.469   -8.5297   9.2025  11.9113
 ZLA  OBI  O  O      0  -0.509  -10.4166   0.3477  11.8357
 ZLA  OBQ  O  OC    -1  -0.589   -8.5688   0.9776   8.6878
 ZLA  OBR  O  O      0  -0.602  -10.7251   1.5269   8.8116
 ZLA  H1   H  HCR6   0   0.274   -2.5177   7.3772  14.2731
 ZLA  H2   H  HCR6   0   0.274   -1.8259   8.0440  16.5519
 ZLA  H3   H  HCR6   0   0.273   -3.3242   9.4092  17.9665
 ZLA  H4   H  HCR6   0   0.274   -5.5354  10.1270  17.1162
 ZLA  H5   H  HCR6   0   0.282   -6.2632   8.1083  11.7347
 ZLA  H6   H  HCH2   0   0.272  -10.4616  10.8652  12.5656
 ZLA  H7   H  HCH2   0   0.286  -10.6482  11.3605  14.2394
 ZLA  H8   H  HCR5   0   0.312  -10.7386   7.8081  12.2774
 ZLA  H9   H  HCR6   0   0.254  -13.7221   3.6646  11.9543
 ZLA  H10  H  HCR6   0   0.254  -10.5431   3.0686  14.7384
 ZLA  H11  H  HCH1   0   0.283  -10.6467   6.1430  16.3310
 ZLA  H12  H  HCH2   0   0.257   -8.7979   6.3542  13.8689
 ZLA  H13  H  HCH2   0   0.254   -8.6532   7.2863  15.4259
 ZLA  H14  H  HCH2   0   0.256   -8.4544   5.0909  16.6847
 ZLA  H15  H  HCH2   0   0.256   -8.5687   4.1962  15.1097
 ZLA  H16  H  HCH1   0   0.277  -14.4324   7.0747  12.8757
 ZLA  H17  H  HCH2   0   0.259  -15.6338   6.4262  10.8291
 ZLA  H18  H  HCH2   0   0.255  -14.4785   5.0628  10.5156
 ZLA  H19  H  HCH2   0   0.253  -12.5585   6.6666  10.4586
 ZLA  H20  H  HCH2   0   0.257  -13.6981   8.0588  10.7380
 ZLA  H21  H  HCH2   0   0.286  -12.9268   1.4531  12.3837
 ZLA  H22  H  HCH2   0   0.277  -11.8999   1.1366  13.7678
 ZLA  H23  H  HCH2   0   0.221   -6.5807   3.0352  12.5759
 ZLA  H24  H  HCH2   0   0.215   -8.2720   3.3023  12.9335
 ZLA  H25  H  HCH2   0   0.223   -7.9509   1.2540  11.5434
 ZLA  H26  H  HCH2   0   0.214   -7.1264   2.1951  10.3256
 ZLA  H27  H  HCH2   0   0.235  -10.1290   4.2162   9.3250
 ZLA  H28  H  HCH2   0   0.233   -8.4308   3.9581   8.9736
 ZLA  H29  H  HCH2   0   0.231   -8.6848   6.0018  10.2914
 ZLA  H30  H  HCH2   0   0.214   -9.5542   5.1724  11.5542
 ZLA  H31  H  HCH2   0   0.209   -6.6444   4.7116  10.7690
 ZLA  H32  H  HCH2   0   0.228   -7.2243   5.4343  12.2563
 ZLA  H33  H  HNH1   0   0.410   -8.5587  10.4815  14.7766
 ZLA  H34  H  HNH1   0   0.405  -10.8084   3.4319  11.4675

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
 ZLA  CBM  CBN  single    1.529  0.020  1.529
 ZLA  CBM  CBJ  single    1.540  0.020  1.540
 ZLA  OBR  CBP  deloc     1.244  0.020  1.244
 ZLA  OBQ  CBP  deloc     1.246  0.020  1.246
 ZLA  CBP  CBJ  single    1.563  0.020  1.563
 ZLA  CBN  CBO  single    1.523  0.020  1.523
 ZLA  CBJ  CBL  single    1.533  0.020  1.533
 ZLA  CBJ  NBH  single    1.455  0.020  1.455
 ZLA  CBO  CBK  single    1.523  0.020  1.523
 ZLA  CBE  CBD  single    1.495  0.020  1.495
 ZLA  CBE  CBC  single    1.506  0.020  1.506
 ZLA  CBD  CBC  single    1.497  0.020  1.497
 ZLA  CBL  CBK  single    1.524  0.020  1.524
 ZLA  NBH  CBG  single    1.335  0.020  1.335
 ZLA  CBC  CAV  single    1.486  0.020  1.486
 ZLA  CBG  OBI  double    1.224  0.020  1.224
 ZLA  CBG  CBF  single    1.533  0.020  1.533
 ZLA  CAW  CAV  aromatic  1.392  0.020  1.392
 ZLA  CAW  CAX  aromatic  1.390  0.020  1.390
 ZLA  CBF  CAX  single    1.500  0.020  1.500
 ZLA  CAV  CAT  aromatic  1.391  0.020  1.391
 ZLA  CAJ  NAG  aromatic  1.302  0.020  1.302
 ZLA  CAJ  CAI  aromatic  1.418  0.020  1.418
 ZLA  NAG  CAF  aromatic  1.352  0.020  1.352
 ZLA  OAM  CAK  double    1.223  0.020  1.223
 ZLA  CAX  CAY  aromatic  1.393  0.020  1.393
 ZLA  CAK  CAI  single    1.500  0.020  1.500
 ZLA  CAK  NAL  single    1.337  0.020  1.337
 ZLA  CAT  NAS  single    1.420  0.020  1.420
 ZLA  CAT  CAU  aromatic  1.397  0.020  1.397
 ZLA  CAI  NAH  aromatic  1.303  0.020  1.303
 ZLA  CAF  CAA  aromatic  1.410  0.020  1.410
 ZLA  CAF  CAE  aromatic  1.417  0.020  1.417
 ZLA  CAA  CAB  aromatic  1.368  0.020  1.368
 ZLA  CAR  NAS  aromatic  1.343  0.020  1.343
 ZLA  CAR  CAQ  aromatic  1.370  0.020  1.370
 ZLA  CAY  CAU  aromatic  1.386  0.020  1.386
 ZLA  NAS  NAO  aromatic  1.327  0.020  1.327
 ZLA  CAU  CAZ  single    1.488  0.020  1.488
 ZLA  CAQ  CAN  single    1.494  0.020  1.494
 ZLA  CAQ  NAP  aromatic  1.353  0.020  1.353
 ZLA  NAL  CAN  single    1.451  0.020  1.451
 ZLA  NAH  CAE  aromatic  1.348  0.020  1.348
 ZLA  CAE  CAD  aromatic  1.411  0.020  1.411
 ZLA  CAB  CAC  aromatic  1.413  0.020  1.413
 ZLA  NAO  NAP  aromatic  1.287  0.020  1.287
 ZLA  CAZ  CBA  single    1.504  0.020  1.504
 ZLA  CAZ  CBB  single    1.495  0.020  1.495
 ZLA  CAD  CAC  aromatic  1.368  0.020  1.368
 ZLA  CBA  CBB  single    1.496  0.020  1.496
 ZLA  CAA  H1   single    0.930  0.020  1.080
 ZLA  CAB  H2   single    0.930  0.020  1.080
 ZLA  CAC  H3   single    0.930  0.020  1.080
 ZLA  CAD  H4   single    0.930  0.020  1.080
 ZLA  CAJ  H5   single    0.930  0.020  1.080
 ZLA  CAN  H6   single    0.970  0.020  1.090
 ZLA  CAN  H7   single    0.970  0.020  1.090
 ZLA  CAR  H8   single    0.930  0.020  1.080
 ZLA  CAW  H9   single    0.930  0.020  1.080
 ZLA  CAY  H10  single    0.930  0.020  1.080
 ZLA  CAZ  H11  single    0.970  0.020  1.090
 ZLA  CBA  H12  single    0.970  0.020  1.090
 ZLA  CBA  H13  single    0.970  0.020  1.090
 ZLA  CBB  H14  single    0.970  0.020  1.090
 ZLA  CBB  H15  single    0.970  0.020  1.090
 ZLA  CBC  H16  single    0.970  0.020  1.090
 ZLA  CBD  H17  single    0.970  0.020  1.090
 ZLA  CBD  H18  single    0.970  0.020  1.090
 ZLA  CBE  H19  single    0.970  0.020  1.090
 ZLA  CBE  H20  single    0.970  0.020  1.090
 ZLA  CBF  H21  single    0.970  0.020  1.090
 ZLA  CBF  H22  single    0.970  0.020  1.090
 ZLA  CBK  H23  single    0.970  0.020  1.090
 ZLA  CBK  H24  single    0.970  0.020  1.090
 ZLA  CBL  H25  single    0.970  0.020  1.090
 ZLA  CBL  H26  single    0.970  0.020  1.090
 ZLA  CBM  H27  single    0.970  0.020  1.090
 ZLA  CBM  H28  single    0.970  0.020  1.090
 ZLA  CBN  H29  single    0.970  0.020  1.090
 ZLA  CBN  H30  single    0.970  0.020  1.090
 ZLA  CBO  H31  single    0.970  0.020  1.090
 ZLA  CBO  H32  single    0.970  0.020  1.090
 ZLA  NAL  H33  single    0.860  0.020  1.020
 ZLA  NBH  H34  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
 ZLA  H1   CAA  CAF  118.78  3.000
 ZLA  H1   CAA  CAB  121.49  3.000
 ZLA  CAF  CAA  CAB  119.73  3.000
 ZLA  H2   CAB  CAC  119.27  3.000
 ZLA  H2   CAB  CAA  119.92  3.000
 ZLA  CAC  CAB  CAA  120.81  3.000
 ZLA  H3   CAC  CAD  119.98  3.000
 ZLA  H3   CAC  CAB  119.35  3.000
 ZLA  CAD  CAC  CAB  120.67  3.000
 ZLA  H4   CAD  CAE  118.81  3.000
 ZLA  H4   CAD  CAC  121.61  3.000
 ZLA  CAE  CAD  CAC  119.58  3.000
 ZLA  NAH  CAE  CAF  120.29  3.000
 ZLA  NAH  CAE  CAD  119.91  3.000
 ZLA  CAF  CAE  CAD  119.80  3.000
 ZLA  NAG  CAF  CAE  120.80  3.000
 ZLA  CAE  CAF  CAA  119.41  3.000
 ZLA  NAG  CAF  CAA  119.80  3.000
 ZLA  NAH  CAI  CAK  118.93  3.000
 ZLA  NAH  CAI  CAJ  121.82  3.000
 ZLA  CAK  CAI  CAJ  119.22  3.000
 ZLA  H5   CAJ  NAG  117.81  3.000
 ZLA  H5   CAJ  CAI  120.46  3.000
 ZLA  NAG  CAJ  CAI  121.72  3.000
 ZLA  OAM  CAK  NAL  124.31  3.000
 ZLA  NAL  CAK  CAI  115.40  3.000
 ZLA  OAM  CAK  CAI  120.28  3.000
 ZLA  H7   CAN  H6   107.43  3.000
 ZLA  H7   CAN  NAL  107.82  3.000
 ZLA  H6   CAN  NAL  109.43  3.000
 ZLA  H7   CAN  CAQ  109.90  3.000
 ZLA  H6   CAN  CAQ  111.27  3.000
 ZLA  NAL  CAN  CAQ  110.87  3.000
 ZLA  NAP  CAQ  CAR  107.63  3.000
 ZLA  NAP  CAQ  CAN  123.19  3.000
 ZLA  CAR  CAQ  CAN  128.78  3.000
 ZLA  H8   CAR  NAS  122.80  3.000
 ZLA  H8   CAR  CAQ  132.98  3.000
 ZLA  NAS  CAR  CAQ  104.19  3.000
 ZLA  NAS  CAT  CAV  119.32  3.000
 ZLA  NAS  CAT  CAU  117.44  3.000
 ZLA  CAV  CAT  CAU  123.04  3.000
 ZLA  CAZ  CAU  CAY  122.33  3.000
 ZLA  CAZ  CAU  CAT  120.05  3.000
 ZLA  CAY  CAU  CAT  117.60  3.000
 ZLA  CBC  CAV  CAW  122.94  3.000
 ZLA  CAW  CAV  CAT  117.34  3.000
 ZLA  CBC  CAV  CAT  119.70  3.000
 ZLA  H9   CAW  CAX  118.95  3.000
 ZLA  H9   CAW  CAV  119.65  3.000
 ZLA  CAX  CAW  CAV  121.37  3.000
 ZLA  CBF  CAX  CAY  119.48  3.000
 ZLA  CAY  CAX  CAW  119.35  3.000
 ZLA  CBF  CAX  CAW  120.91  3.000
 ZLA  H10  CAY  CAX  119.33  3.000
 ZLA  H10  CAY  CAU  119.40  3.000
 ZLA  CAX  CAY  CAU  121.22  3.000
 ZLA  H11  CAZ  CBB  115.36  3.000
 ZLA  H11  CAZ  CBA  114.93  3.000
 ZLA  CBB  CAZ  CBA   59.86  3.000
 ZLA  H11  CAZ  CAU  114.20  3.000
 ZLA  CBB  CAZ  CAU  121.97  3.000
 ZLA  CBA  CAZ  CAU  119.93  3.000
 ZLA  H13  CBA  H12  114.38  3.000
 ZLA  H13  CBA  CBB  119.15  3.000
 ZLA  H12  CBA  CBB  117.43  3.000
 ZLA  H13  CBA  CAZ  118.01  3.000
 ZLA  H12  CBA  CAZ  117.45  3.000
 ZLA  CBB  CBA  CAZ   59.80  3.000
 ZLA  H15  CBB  H14  113.93  3.000
 ZLA  H15  CBB  CBA  117.74  3.000
 ZLA  H14  CBB  CBA  118.41  3.000
 ZLA  H15  CBB  CAZ  119.02  3.000
 ZLA  H14  CBB  CAZ  117.31  3.000
 ZLA  CBA  CBB  CAZ   60.34  3.000
 ZLA  H16  CBC  CBE  114.77  3.000
 ZLA  H16  CBC  CBD  115.55  3.000
 ZLA  CBE  CBC  CBD   59.70  3.000
 ZLA  H16  CBC  CAV  113.92  3.000
 ZLA  CBD  CBC  CAV  122.41  3.000
 ZLA  CBE  CBC  CAV  119.96  3.000
 ZLA  H18  CBD  H17  113.94  3.000
 ZLA  H18  CBD  CBE  117.73  3.000
 ZLA  H17  CBD  CBE  118.42  3.000
 ZLA  H18  CBD  CBC  119.04  3.000
 ZLA  H17  CBD  CBC  117.20  3.000
 ZLA  CBE  CBD  CBC   60.47  3.000
 ZLA  H20  CBE  H19  114.43  3.000
 ZLA  H20  CBE  CBD  118.98  3.000
 ZLA  H19  CBE  CBD  117.72  3.000
 ZLA  H20  CBE  CBC  117.75  3.000
 ZLA  H19  CBE  CBC  117.48  3.000
 ZLA  CBD  CBE  CBC   59.83  3.000
 ZLA  H22  CBF  H21  106.65  3.000
 ZLA  H22  CBF  CBG  107.04  3.000
 ZLA  H21  CBF  CBG  107.45  3.000
 ZLA  H22  CBF  CAX  110.95  3.000
 ZLA  H21  CBF  CAX  110.74  3.000
 ZLA  CBG  CBF  CAX  113.69  3.000
 ZLA  OBI  CBG  NBH  124.50  3.000
 ZLA  OBI  CBG  CBF  120.23  3.000
 ZLA  NBH  CBG  CBF  115.27  3.000
 ZLA  NBH  CBJ  CBP  110.61  3.000
 ZLA  NBH  CBJ  CBM  106.31  3.000
 ZLA  CBP  CBJ  CBM  107.09  3.000
 ZLA  NBH  CBJ  CBL  110.54  3.000
 ZLA  CBP  CBJ  CBL  113.24  3.000
 ZLA  CBM  CBJ  CBL  108.73  3.000
 ZLA  H24  CBK  H23  106.11  3.000
 ZLA  H24  CBK  CBO  109.38  3.000
 ZLA  H23  CBK  CBO  110.15  3.000
 ZLA  H24  CBK  CBL  110.22  3.000
 ZLA  H23  CBK  CBL  109.48  3.000
 ZLA  CBO  CBK  CBL  111.37  3.000
 ZLA  H26  CBL  H25  106.21  3.000
 ZLA  H26  CBL  CBK  108.99  3.000
 ZLA  H25  CBL  CBK  110.35  3.000
 ZLA  H26  CBL  CBJ  108.03  3.000
 ZLA  H25  CBL  CBJ  110.12  3.000
 ZLA  CBK  CBL  CBJ  112.88  3.000
 ZLA  H28  CBM  H27  106.50  3.000
 ZLA  H28  CBM  CBN  108.80  3.000
 ZLA  H27  CBM  CBN  110.32  3.000
 ZLA  H28  CBM  CBJ  107.86  3.000
 ZLA  H27  CBM  CBJ  109.32  3.000
 ZLA  CBN  CBM  CBJ  113.76  3.000
 ZLA  H30  CBN  H29  105.49  3.000
 ZLA  H30  CBN  CBO  109.06  3.000
 ZLA  H29  CBN  CBO  110.53  3.000
 ZLA  H30  CBN  CBM  110.96  3.000
 ZLA  H29  CBN  CBM  109.23  3.000
 ZLA  CBO  CBN  CBM  111.43  3.000
 ZLA  H32  CBO  H31  106.35  3.000
 ZLA  H32  CBO  CBN  110.26  3.000
 ZLA  H31  CBO  CBN  109.31  3.000
 ZLA  H32  CBO  CBK  110.62  3.000
 ZLA  H31  CBO  CBK  109.35  3.000
 ZLA  CBN  CBO  CBK  110.83  3.000
 ZLA  OBR  CBP  OBQ  127.09  3.000
 ZLA  OBQ  CBP  CBJ  116.81  3.000
 ZLA  OBR  CBP  CBJ  116.00  3.000
 ZLA  CAJ  NAG  CAF  117.53  3.000
 ZLA  CAI  NAH  CAE  117.85  3.000
 ZLA  H33  NAL  CAN  118.48  3.000
 ZLA  H33  NAL  CAK  117.78  3.000
 ZLA  CAN  NAL  CAK  121.64  3.000
 ZLA  NAS  NAO  NAP  107.57  3.000
 ZLA  NAO  NAP  CAQ  109.57  3.000
 ZLA  NAO  NAS  CAT  122.51  3.000
 ZLA  NAO  NAS  CAR  111.04  3.000
 ZLA  CAT  NAS  CAR  125.57  3.000
 ZLA  H34  NBH  CBJ  116.75  3.000
 ZLA  H34  NBH  CBG  116.92  3.000
 ZLA  CBJ  NBH  CBG  126.16  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
 ZLA  CONST_01  CAJ  NAG  CAF  CAA   180.00   0.0  0
 ZLA  CONST_02  NAH  CAE  CAF  CAA   180.00   0.0  0
 ZLA  CONST_03  CAD  CAE  CAF  CAA     0.00   0.0  0
 ZLA  CONST_04  CAD  CAC  CAB  CAA     0.00   0.0  0
 ZLA  CONST_05  NAG  CAF  CAA  CAB   180.00   0.0  0
 ZLA  CONST_06  CAE  CAF  CAA  CAB     0.00   0.0  0
 ZLA  CONST_07  CAE  CAD  CAC  CAB     0.00   0.0  0
 ZLA  CONST_08  CAF  CAA  CAB  CAC     0.00   0.0  0
 ZLA  CONST_09  CAF  CAE  CAD  CAC     0.00   0.0  0
 ZLA  CONST_10  NAH  CAE  CAD  CAC   180.00   0.0  0
 ZLA  CONST_11  NAG  CAF  CAE  CAD   180.00   0.0  0
 ZLA  CONST_12  CAI  NAH  CAE  CAD   180.00   0.0  0
 ZLA  CONST_13  CAJ  NAG  CAF  CAE     0.00   0.0  0
 ZLA  CONST_14  CAJ  CAI  NAH  CAE     0.00   0.0  0
 ZLA  CONST_15  CAI  CAJ  NAG  CAF     0.00   0.0  0
 ZLA  CONST_16  CAI  NAH  CAE  CAF     0.00   0.0  0
 ZLA  CONST_17  CAT  NAS  CAR  CAQ   180.00   0.0  0
 ZLA  CONST_18  NAO  NAS  CAR  CAQ     0.00   0.0  0
 ZLA  CONST_19  NAS  NAO  NAP  CAQ     0.00   0.0  0
 ZLA  CONST_22  NAP  NAO  NAS  CAR     0.00   0.0  0
 ZLA  CONST_23  NAO  NAP  CAQ  CAR     0.00   0.0  0
 ZLA  CONST_24  CAX  CAW  CAV  CAT     0.00   0.0  0
 ZLA  CONST_25  NAP  NAO  NAS  CAT   180.00   0.0  0
 ZLA  CONST_26  CAX  CAY  CAU  CAT     0.00   0.0  0
 ZLA  CONST_27  CAW  CAV  CAT  CAU     0.00   0.0  0
 ZLA  CONST_29  CAW  CAX  CAY  CAU     0.00   0.0  0
 ZLA  CONST_30  CAY  CAX  CAW  CAV     0.00   0.0  0
 ZLA  CONST_32  CAY  CAU  CAT  CAV     0.00   0.0  0
 ZLA  CONST_33  NAS  CAT  CAV  CAW   180.00   0.0  0
 ZLA  CONST_34  NAS  CAT  CAU  CAY   180.00   0.0  0
 ZLA  CONST_35  NAH  CAI  CAJ  NAG     0.00   0.0  0
 ZLA  CONST_36  NAH  CAE  CAF  NAG     0.00   0.0  0
 ZLA  CONST_37  NAS  CAR  CAQ  NAP     0.00   0.0  0
 ZLA  CONST_38  CBC  CAV  CAT  CAU   180.00   0.0  0
 ZLA  CONST_39  CAZ  CAU  CAT  CAV   180.00   0.0  0
 ZLA  CONST_40  CBC  CAV  CAW  CAX   180.00   0.0  0
 ZLA  CONST_41  CAZ  CAU  CAY  CAX   180.00   0.0  0
 ZLA  CONST_42  NAS  CAT  CAU  CAZ     0.00   0.0  0
 ZLA  CONST_43  NAS  CAT  CAV  CBC     0.00   0.0  0
 ZLA  CONST_44  CAK  CAI  NAH  CAE   180.00   0.0  0
 ZLA  CONST_45  NAG  CAJ  CAI  CAK   180.00   0.0  0
 ZLA  CONST_46  NAS  CAR  CAQ  CAN   180.00   0.0  0
 ZLA  CONST_47  NAO  NAP  CAQ  CAN   180.00   0.0  0
 ZLA  CONST_48  CBF  CAX  CAY  CAU   180.00   0.0  0
 ZLA  CONST_49  CBF  CAX  CAW  CAV   180.00   0.0  0
 ZLA  CONST_50  H3   CAC  CAB  CAA   180.00   0.0  0
 ZLA  CONST_51  H4   CAD  CAC  CAB   180.00   0.0  0
 ZLA  CONST_52  H1   CAA  CAB  CAC   180.00   0.0  0
 ZLA  CONST_53  H2   CAB  CAC  CAD   180.00   0.0  0
 ZLA  CONST_54  H1   CAA  CAF  CAE   180.00   0.0  0
 ZLA  CONST_55  H3   CAC  CAD  CAE   180.00   0.0  0
 ZLA  CONST_56  H5   CAJ  NAG  CAF   180.00   0.0  0
 ZLA  CONST_57  H2   CAB  CAA  CAF   180.00   0.0  0
 ZLA  CONST_58  H4   CAD  CAE  CAF   180.00   0.0  0
 ZLA  CONST_59  H9   CAW  CAV  CAT   180.00   0.0  0
 ZLA  CONST_60  H8   CAR  NAS  CAT     0.00   0.0  0
 ZLA  CONST_61  H10  CAY  CAU  CAT   180.00   0.0  0
 ZLA  CONST_62  H10  CAY  CAX  CAW   180.00   0.0  0
 ZLA  CONST_63  H9   CAW  CAX  CAY   180.00   0.0  0
 ZLA  CONST_64  H10  CAY  CAU  CAZ     0.00   0.0  0
 ZLA  CONST_65  H9   CAW  CAV  CBC     0.00   0.0  0
 ZLA  CONST_66  H1   CAA  CAF  NAG     0.00   0.0  0
 ZLA  CONST_67  H5   CAJ  CAI  NAH   180.00   0.0  0
 ZLA  CONST_68  H4   CAD  CAE  NAH     0.00   0.0  0
 ZLA  CONST_69  H8   CAR  NAS  NAO   180.00   0.0  0
 ZLA  CONST_70  H8   CAR  CAQ  NAP   180.00   0.0  0
 ZLA  CONST_71  CAN  NAL  CAK  CAI   180.00   0.0  0
 ZLA  CONST_72  CBJ  NBH  CBG  CBF   180.00   0.0  0
 ZLA  CONST_73  OBI  CBG  NBH  CBJ     0.00   0.0  0
 ZLA  CONST_74  H33  NAL  CAK  CAI     0.00   0.0  0
 ZLA  CONST_75  OAM  CAK  NAL  CAN     0.00   0.0  0
 ZLA  CONST_76  H34  NBH  CBG  CBF     0.00   0.0  0
 ZLA  CONST_77  H33  NAL  CAK  OAM   180.00   0.0  0
 ZLA  CONST_78  H34  NBH  CBG  OBI   180.00   0.0  0
 ZLA  Var_01    CBE  CBC  CAV  CAT    89.80  30.0  2
 ZLA  Var_02    CBD  CBC  CAV  CAT   160.90  30.0  2
 ZLA  Var_03    CBA  CAZ  CAU  CAT   -76.60  30.0  2
 ZLA  Var_04    CBB  CAZ  CAU  CAT  -147.72  30.0  2
 ZLA  Var_05    CBB  CBA  CAZ  CAU  -111.84  30.0  1
 ZLA  Var_06    CBD  CBE  CBC  CAV   112.32  30.0  1
 ZLA  Var_07    CBE  CBC  CAV  CAW   -88.53  30.0  2
 ZLA  Var_08    CBD  CBC  CAV  CAW   -17.42  30.0  2
 ZLA  Var_09    CBA  CAZ  CAU  CAY   101.75  30.0  2
 ZLA  Var_10    CBB  CAZ  CAU  CAY    30.63  30.0  2
 ZLA  Var_11    CBO  CBN  CBM  CBJ    54.24  30.0  1
 ZLA  Var_12    CBO  CBK  CBL  CBJ   -56.93  30.0  1
 ZLA  Var_13    CBM  CBN  CBO  CBK   -54.14  30.0  1
 ZLA  Var_14    CBN  CBO  CBK  CBL    55.67  30.0  1
 ZLA  Var_15    H16  CBC  CAV  CAT   -51.89  30.0  2
 ZLA  Var_16    H11  CAZ  CAU  CAT    65.78  30.0  2
 ZLA  Var_17    H12  CBA  CAZ  CAU    -4.48  30.0  1
 ZLA  Var_18    H13  CBA  CAZ  CAU   138.95  30.0  1
 ZLA  Var_19    H14  CBB  CAZ  CAU  -142.68  30.0  1
 ZLA  Var_20    H15  CBB  CAZ  CAU     1.27  30.0  1
 ZLA  Var_21    H19  CBE  CBC  CAV     4.61  30.0  1
 ZLA  Var_22    H20  CBE  CBC  CAV  -138.56  30.0  1
 ZLA  Var_23    H17  CBD  CBC  CAV   142.80  30.0  1
 ZLA  Var_24    H18  CBD  CBC  CAV    -1.02  30.0  1
 ZLA  Var_25    H16  CBC  CAV  CAW   129.78  30.0  2
 ZLA  Var_26    H11  CAZ  CAU  CAY  -115.87  30.0  2
 ZLA  Var_27    H14  CBB  CBA  CAZ  -106.99  30.0  1
 ZLA  Var_28    H15  CBB  CBA  CAZ   109.34  30.0  1
 ZLA  Var_29    H12  CBA  CBB  CAZ  -107.39  30.0  1
 ZLA  Var_30    H13  CBA  CBB  CAZ   107.31  30.0  1
 ZLA  Var_31    H11  CAZ  CBB  CBA  -105.32  30.0  1
 ZLA  Var_32    H17  CBD  CBE  CBC   106.91  30.0  1
 ZLA  Var_33    H18  CBD  CBE  CBC  -109.43  30.0  1
 ZLA  Var_34    H19  CBE  CBD  CBC   107.31  30.0  1
 ZLA  Var_35    H20  CBE  CBD  CBC  -107.07  30.0  1
 ZLA  Var_36    H16  CBC  CBE  CBD  -106.29  30.0  1
 ZLA  Var_37    H29  CBN  CBM  CBJ   176.64  30.0  1
 ZLA  Var_38    H30  CBN  CBM  CBJ   -67.49  30.0  1
 ZLA  Var_39    H23  CBK  CBL  CBJ  -178.99  30.0  1
 ZLA  Var_40    H24  CBK  CBL  CBJ    64.65  30.0  1
 ZLA  Var_41    H29  CBN  CBO  CBK  -175.79  30.0  1
 ZLA  Var_42    H30  CBN  CBO  CBK    68.68  30.0  1
 ZLA  Var_43    H31  CBO  CBK  CBL   -64.91  30.0  1
 ZLA  Var_44    H32  CBO  CBK  CBL   178.29  30.0  1
 ZLA  Var_45    H31  CBO  CBN  CBM    66.46  30.0  1
 ZLA  Var_46    H32  CBO  CBN  CBM  -176.97  30.0  1
 ZLA  Var_47    H23  CBK  CBO  CBN   177.34  30.0  1
 ZLA  Var_48    H24  CBK  CBO  CBN   -66.40  30.0  1
 ZLA  Var_49    H27  CBM  CBN  CBO   177.50  30.0  1
 ZLA  Var_50    H28  CBM  CBN  CBO   -66.01  30.0  1
 ZLA  Var_51    H25  CBL  CBK  CBO   179.38  30.0  1
 ZLA  Var_52    H26  CBL  CBK  CBO    63.11  30.0  1
 ZLA  Var_53    OAM  CAK  CAI  CAJ     0.62  30.0  2
 ZLA  Var_54    NAL  CAK  CAI  CAJ   179.83  30.0  2
 ZLA  Var_55    NAL  CAN  CAQ  CAR   -70.32  30.0  2
 ZLA  Var_56    CBG  CBF  CAX  CAW    99.41  30.0  3
 ZLA  Var_57    CBG  CBF  CAX  CAY   -74.66  30.0  3
 ZLA  Var_58    OAM  CAK  CAI  NAH  -177.37  30.0  2
 ZLA  Var_59    NAL  CAK  CAI  NAH     1.84  30.0  2
 ZLA  Var_60    NAP  CAQ  CAN  NAL   101.53  30.0  2
 ZLA  Var_61    H6   CAN  CAQ  CAR    51.72  30.0  2
 ZLA  Var_62    H7   CAN  CAQ  CAR   170.59  30.0  2
 ZLA  Var_63    H21  CBF  CAX  CAW   -21.66  30.0  3
 ZLA  Var_64    H22  CBF  CAX  CAW  -139.89  30.0  3
 ZLA  Var_65    H21  CBF  CAX  CAY   164.26  30.0  3
 ZLA  Var_66    H22  CBF  CAX  CAY    46.03  30.0  3
 ZLA  Var_67    H6   CAN  CAQ  NAP  -136.43  30.0  2
 ZLA  Var_68    H7   CAN  CAQ  NAP   -17.56  30.0  2
 ZLA  Var_69    CAQ  CAN  NAL  CAK    74.40  30.0  3
 ZLA  Var_70    NBH  CBG  CBF  CAX   -19.49  30.0  1
 ZLA  Var_71    OBI  CBG  CBF  CAX   160.63  30.0  1
 ZLA  Var_72    H33  NAL  CAN  CAQ   -88.80  30.0  2
 ZLA  Var_73    H6   CAN  NAL  CAK   -48.71  30.0  3
 ZLA  Var_74    H7   CAN  NAL  CAK  -165.26  30.0  3
 ZLA  Var_75    H21  CBF  CBG  NBH   103.41  30.0  3
 ZLA  Var_76    H22  CBF  CBG  NBH  -142.36  30.0  3
 ZLA  Var_77    H21  CBF  CBG  OBI   -76.47  30.0  3
 ZLA  Var_78    H22  CBF  CBG  OBI    37.76  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
 ZLA  chir_03  CBJ  CBM  CBL  NBH  negativ
 ZLA  chir_04  CAZ  CAU  CBA  CBB  both
 ZLA  chir_05  CBC  CBE  CBD  CAV  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
 ZLA  plan-1  CAI  0.020
 ZLA  plan-1  CAK  0.020
 ZLA  plan-1  CAN  0.020
 ZLA  plan-1  NAL  0.020
 ZLA  plan-1  OAM  0.020
 ZLA  plan-1  H33  0.020
 ZLA  plan-2  CAN  0.020
 ZLA  plan-2  CAQ  0.020
 ZLA  plan-2  CAR  0.020
 ZLA  plan-2  CAT  0.020
 ZLA  plan-2  NAO  0.020
 ZLA  plan-2  NAP  0.020
 ZLA  plan-2  NAS  0.020
 ZLA  plan-2  H8   0.020
 ZLA  plan-3  CAT  0.020
 ZLA  plan-3  CAU  0.020
 ZLA  plan-3  CAV  0.020
 ZLA  plan-3  CAW  0.020
 ZLA  plan-3  CAX  0.020
 ZLA  plan-3  CAY  0.020
 ZLA  plan-3  CAZ  0.020
 ZLA  plan-3  CBC  0.020
 ZLA  plan-3  CBF  0.020
 ZLA  plan-3  NAS  0.020
 ZLA  plan-3  H9   0.020
 ZLA  plan-3  H10  0.020
 ZLA  plan-4  CBF  0.020
 ZLA  plan-4  CBG  0.020
 ZLA  plan-4  CBJ  0.020
 ZLA  plan-4  NBH  0.020
 ZLA  plan-4  OBI  0.020
 ZLA  plan-4  H34  0.020
 ZLA  plan-5  CAA  0.020
 ZLA  plan-5  CAB  0.020
 ZLA  plan-5  CAC  0.020
 ZLA  plan-5  CAD  0.020
 ZLA  plan-5  CAE  0.020
 ZLA  plan-5  CAF  0.020
 ZLA  plan-5  CAI  0.020
 ZLA  plan-5  CAJ  0.020
 ZLA  plan-5  CAK  0.020
 ZLA  plan-5  NAG  0.020
 ZLA  plan-5  NAH  0.020
 ZLA  plan-5  H1   0.020
 ZLA  plan-5  H2   0.020
 ZLA  plan-5  H3   0.020
 ZLA  plan-5  H4   0.020
 ZLA  plan-5  H5   0.020
 ZLA  plan-6  CBJ  0.020
 ZLA  plan-6  CBP  0.020
 ZLA  plan-6  OBQ  0.020
 ZLA  plan-6  OBR  0.020

