# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jun 10 16:49:53 2020
#   Inital geometry file: a 177 line input string
#   Ligand name: (3Z)-N-ethyl-N-methyl-2-oxo-3-(phenyl{[4-(piperidin-1-ylmethyl)phenyl]amino}methylidene)-2,3-dihydro-1H-indole-6-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(C)C(=O)c1ccc/2c(NC(=O)C/2=C(/Nc3ccc(CN4CCCCC4)cc3)c5ccccc5)c1
#
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
 ZOP  ZOP  (3Z)-N-ethyl-N-methyl-2-oxo-3-(phenyl{[4-(piperidin-1-ylmethyl)phenyl]amino}methylidene)-2,3-dihydro-1H-indole-6-carboxamide  ligand  71  37  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZOP
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
 ZOP  CAJ   C  CH2   0  -0.276  -8.3100  -0.6892  -0.7539
 ZOP  CAL   C  CH2   0  -0.435  -8.9407   0.0157  -1.9450
 ZOP  CAW   C  CH2   0  -0.441  -9.2048   1.4817  -1.6256
 ZOP  CAV   C  CH2   0  -0.435  -7.9262   2.1426  -1.1258
 ZOP  CAK   C  CH2   0  -0.273  -7.3223   1.3545   0.0263
 ZOP  NAI   N  NT    0  -0.406  -7.0831  -0.0269  -0.3507
 ZOP  CAH   C  CH2   0  -0.319  -6.3754  -0.7526   0.6799
 ZOP  CAG   C  CR6   0   0.086  -4.9384  -0.3148   0.7990
 ZOP  CAS   C  CR16  0  -0.312  -4.3490  -0.0918   2.0372
 ZOP  CAR   C  CR16  0  -0.294  -3.0104   0.2608   2.1401
 ZOP  CAF   C  CR16  0  -0.282  -4.1582  -0.1449  -0.3430
 ZOP  CAE   C  CR16  0  -0.246  -2.8274   0.2222  -0.2548
 ZOP  CAQ   C  CR6   0   0.300  -2.2390   0.4093   0.9940
 ZOP  NAP   N  NH1   0  -0.742  -0.8932   0.8026   1.1364
 ZOP  CAO   C  C     0   0.373   0.1754   0.3107   0.4963
 ZOP  CAN   C  CR6   0  -0.045  -0.0040  -0.9109  -0.3186
 ZOP  CAM   C  CR16  0  -0.249  -0.3708  -2.1058   0.2916
 ZOP  CAC   C  CR16  0  -0.240  -0.5230  -3.2536  -0.4719
 ZOP  CAA   C  CR16  0  -0.252  -0.3281  -3.2073  -1.8461
 ZOP  CAB   C  CR16  0  -0.238   0.0277  -2.0116  -2.4571
 ZOP  CAD   C  CR16  0  -0.263   0.1962  -0.8661  -1.6946
 ZOP  CBD   C  CR5   0  -0.222   1.4151   0.9027   0.6213
 ZOP  CBC   C  CR56  0   0.044   2.7191   0.4730   0.1508
 ZOP  CBB   C  CR16  0  -0.386   3.2165  -0.6438  -0.5123
 ZOP  CBJ   C  CR5   0   0.536   1.6171   2.1661   1.3273
 ZOP  OBK   O  O     0  -0.503   0.7899   2.8563   1.9237
 ZOP  NBI   N  NR15  0  -0.771   2.9461   2.4664   1.2110
 ZOP  CBH   C  CR56  0   0.379   3.6313   1.4748   0.5368
 ZOP  CBG   C  CR16  0  -0.307   4.9826   1.3999   0.2696
 ZOP  CBF   C  CR6   0  -0.087   5.4579   0.2778  -0.4093
 ZOP  CBA   C  CR16  0  -0.277   4.5723  -0.7234  -0.8032
 ZOP  OBE   O  O     0  -0.498   7.1472  -0.0379  -2.0129
 ZOP  CAX   C  CH3   0  -0.660   9.6417   1.8523  -0.6727
 ZOP  CAT   C  CH2   0  -0.305   9.2389   0.4254  -0.3330
 ZOP  C21   C  C     0   0.507   6.8883   0.1746  -0.8325
 ZOP  N25   N  NT    0  -0.443   7.8512   0.3268   0.0994
 ZOP  C29   C  CH3   0  -0.535   7.6208   0.4364   1.5260
 ZOP  HAJ1  H  HCH2  0   0.181  -9.0438  -0.7279   0.0724
 ZOP  HAJ2  H  HCH2  0   0.231  -8.0763  -1.7248  -1.0138
 ZOP  HAL1  H  HCH2  0   0.214  -8.2632  -0.0578  -2.8013
 ZOP  HAL2  H  HCH2  0   0.228  -9.8656  -0.4958  -2.2210
 ZOP  HAW1  H  HCH2  0   0.230  -9.5925   2.0057  -2.5021
 ZOP  HAW2  H  HCH2  0   0.209  -9.9768   1.5519  -0.8512
 ZOP  HAV1  H  HCH2  0   0.214  -7.1967   2.1962  -1.9395
 ZOP  HAV2  H  HCH2  0   0.228  -8.1194   3.1673  -0.8004
 ZOP  HAK1  H  HCH2  0   0.235  -6.3748   1.8080   0.3259
 ZOP  HAK2  H  HCH2  0   0.183  -7.9945   1.4120   0.9027
 ZOP  HAH1  H  HCH2  0   0.209  -6.8649  -0.6766   1.6659
 ZOP  HAH2  H  HCH2  0   0.248  -6.3941  -1.8154   0.4171
 ZOP  HAS   H  HCR6  0   0.253  -4.9381  -0.2002   2.9403
 ZOP  HAF   H  HCR6  0   0.249  -4.6111  -0.2786  -1.3171
 ZOP  HAR   H  HCR6  0   0.267  -2.5652   0.4196   3.1145
 ZOP  HAE   H  HCR6  0   0.272  -2.2538   0.3746  -1.1585
 ZOP  HAM   H  HCR6  0   0.264  -0.5303  -2.1434   1.3619
 ZOP  HAD   H  HCR6  0   0.270   0.4814   0.0657  -2.1673
 ZOP  HAC   H  HCR6  0   0.263  -0.7988  -4.1839   0.0065
 ZOP  HAA   H  HCR6  0   0.264  -0.4544  -4.1022  -2.4414
 ZOP  HAB   H  HCR6  0   0.264   0.1758  -1.9711  -3.5280
 ZOP  HBB   H  HCR6  0   0.251   2.5681  -1.4545  -0.8097
 ZOP  HBA   H  HCR6  0   0.252   4.9453  -1.5910  -1.3317
 ZOP  HBI   H  HNR5  0   0.408   3.3674   3.2880   1.6145
 ZOP  HBG   H  HCR6  0   0.267   5.6479   2.1974   0.5771
 ZOP  HAX1  H  HCH3  0   0.234  10.6920   1.8879  -0.9633
 ZOP  HAX2  H  HCH3  0   0.231   9.0505   2.2384  -1.5029
 ZOP  HAX3  H  HCH3  0   0.227   9.5094   2.5186   0.1804
 ZOP  HAT1  H  HCH2  0   0.252   9.3970  -0.2260  -1.1904
 ZOP  HAT2  H  HCH2  0   0.240   9.8631   0.0416   0.4747
 ZOP  H291  H  HCH3  0   0.239   7.7467   1.4601   1.8865
 ZOP  H292  H  HCH3  0   0.267   6.6252   0.0979   1.7932
 ZOP  H293  H  HCH3  0   0.255   8.3367  -0.1954   2.0520
 ZOP  HAP   H  HNH1  0   0.421  -0.7078   1.5873   1.7556

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
 ZOP  CAJ  CAL   single    1.521  0.020  1.521
 ZOP  CAJ  NAI   single    1.451  0.020  1.451
 ZOP  CAL  CAW   single    1.524  0.020  1.524
 ZOP  CAW  CAV   single    1.524  0.020  1.524
 ZOP  CAV  CAK   single    1.521  0.020  1.521
 ZOP  CAK  NAI   single    1.452  0.020  1.452
 ZOP  NAI  CAH   single    1.446  0.020  1.446
 ZOP  CAH  CAG   single    1.507  0.020  1.507
 ZOP  CAG  CAS   aromatic  1.389  0.020  1.389
 ZOP  CAG  CAF   aromatic  1.394  0.020  1.394
 ZOP  CAS  CAR   aromatic  1.388  0.020  1.388
 ZOP  CAR  CAQ   aromatic  1.389  0.020  1.389
 ZOP  CAF  CAE   aromatic  1.383  0.020  1.383
 ZOP  CAE  CAQ   aromatic  1.393  0.020  1.393
 ZOP  CAQ  NAP   single    1.409  0.020  1.409
 ZOP  NAP  CAO   single    1.339  0.020  1.339
 ZOP  CAO  CAN   single    1.479  0.020  1.479
 ZOP  CAO  CBD   double    1.379  0.020  1.379
 ZOP  CAN  CAM   aromatic  1.391  0.020  1.391
 ZOP  CAN  CAD   aromatic  1.391  0.020  1.391
 ZOP  CAM  CAC   aromatic  1.387  0.020  1.387
 ZOP  CAC  CAA   aromatic  1.389  0.020  1.389
 ZOP  CAA  CAB   aromatic  1.389  0.020  1.389
 ZOP  CAB  CAD   aromatic  1.386  0.020  1.386
 ZOP  CBD  CBC   single    1.451  0.020  1.451
 ZOP  CBD  CBJ   single    1.461  0.020  1.461
 ZOP  CBC  CBB   aromatic  1.391  0.020  1.391
 ZOP  CBC  CBH   aromatic  1.409  0.020  1.409
 ZOP  CBB  CBA   aromatic  1.389  0.020  1.389
 ZOP  CBJ  OBK   double    1.231  0.020  1.231
 ZOP  CBJ  NBI   single    1.367  0.020  1.367
 ZOP  NBI  CBH   single    1.381  0.020  1.381
 ZOP  CBH  CBG   aromatic  1.379  0.020  1.379
 ZOP  CBG  CBF   aromatic  1.395  0.020  1.395
 ZOP  CBF  CBA   aromatic  1.394  0.020  1.394
 ZOP  CBF  C21   single    1.495  0.020  1.495
 ZOP  OBE  C21   double    1.227  0.020  1.227
 ZOP  CAX  CAT   single    1.521  0.020  1.521
 ZOP  CAT  N25   single    1.457  0.020  1.457
 ZOP  C21  N25   single    1.349  0.020  1.349
 ZOP  N25  C29   single    1.449  0.020  1.449
 ZOP  CAJ  HAJ1  single    0.970  0.020  1.090
 ZOP  CAJ  HAJ2  single    0.970  0.020  1.090
 ZOP  CAL  HAL1  single    0.970  0.020  1.090
 ZOP  CAL  HAL2  single    0.970  0.020  1.090
 ZOP  CAW  HAW1  single    0.970  0.020  1.090
 ZOP  CAW  HAW2  single    0.970  0.020  1.090
 ZOP  CAV  HAV1  single    0.970  0.020  1.090
 ZOP  CAV  HAV2  single    0.970  0.020  1.090
 ZOP  CAK  HAK1  single    0.970  0.020  1.090
 ZOP  CAK  HAK2  single    0.970  0.020  1.090
 ZOP  CAH  HAH1  single    0.970  0.020  1.090
 ZOP  CAH  HAH2  single    0.970  0.020  1.090
 ZOP  CAS  HAS   single    0.930  0.020  1.080
 ZOP  CAF  HAF   single    0.930  0.020  1.080
 ZOP  CAR  HAR   single    0.930  0.020  1.080
 ZOP  CAE  HAE   single    0.930  0.020  1.080
 ZOP  CAM  HAM   single    0.930  0.020  1.080
 ZOP  CAD  HAD   single    0.930  0.020  1.080
 ZOP  CAC  HAC   single    0.930  0.020  1.080
 ZOP  CAA  HAA   single    0.930  0.020  1.080
 ZOP  CAB  HAB   single    0.930  0.020  1.080
 ZOP  CBB  HBB   single    0.930  0.020  1.080
 ZOP  CBA  HBA   single    0.930  0.020  1.080
 ZOP  NBI  HBI   single    0.860  0.020  1.020
 ZOP  CBG  HBG   single    0.930  0.020  1.080
 ZOP  CAX  HAX1  single    0.970  0.020  1.090
 ZOP  CAX  HAX2  single    0.970  0.020  1.090
 ZOP  CAX  HAX3  single    0.970  0.020  1.090
 ZOP  CAT  HAT1  single    0.970  0.020  1.090
 ZOP  CAT  HAT2  single    0.970  0.020  1.090
 ZOP  C29  H291  single    0.970  0.020  1.090
 ZOP  C29  H292  single    0.970  0.020  1.090
 ZOP  C29  H293  single    0.970  0.020  1.090
 ZOP  NAP  HAP   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
 ZOP  HAJ2  CAJ  HAJ1  106.65  3.000
 ZOP  HAJ2  CAJ  NAI   108.52  3.000
 ZOP  HAJ1  CAJ  NAI   111.67  3.000
 ZOP  HAJ2  CAJ  CAL   109.97  3.000
 ZOP  HAJ1  CAJ  CAL   109.04  3.000
 ZOP  NAI   CAJ  CAL   110.89  3.000
 ZOP  HAL2  CAL  HAL1  107.16  3.000
 ZOP  HAL2  CAL  CAW   110.90  3.000
 ZOP  HAL1  CAL  CAW   109.63  3.000
 ZOP  HAL2  CAL  CAJ   109.38  3.000
 ZOP  HAL1  CAL  CAJ   108.96  3.000
 ZOP  CAW   CAL  CAJ   110.71  3.000
 ZOP  HAW2  CAW  HAW1  106.64  3.000
 ZOP  HAW2  CAW  CAV   109.37  3.000
 ZOP  HAW1  CAW  CAV   110.67  3.000
 ZOP  HAW2  CAW  CAL   109.38  3.000
 ZOP  HAW1  CAW  CAL   110.79  3.000
 ZOP  CAV   CAW  CAL   109.92  3.000
 ZOP  HAV2  CAV  HAV1  107.07  3.000
 ZOP  HAV2  CAV  CAK   109.31  3.000
 ZOP  HAV1  CAV  CAK   108.91  3.000
 ZOP  HAV2  CAV  CAW   110.86  3.000
 ZOP  HAV1  CAV  CAW   109.68  3.000
 ZOP  CAK   CAV  CAW   110.91  3.000
 ZOP  HAK2  CAK  HAK1  106.75  3.000
 ZOP  HAK2  CAK  NAI   110.82  3.000
 ZOP  HAK1  CAK  NAI   108.87  3.000
 ZOP  HAK2  CAK  CAV   109.39  3.000
 ZOP  HAK1  CAK  CAV   109.69  3.000
 ZOP  NAI   CAK  CAV   111.21  3.000
 ZOP  CAH   NAI  CAK   111.92  3.000
 ZOP  CAH   NAI  CAJ   112.51  3.000
 ZOP  CAK   NAI  CAJ   111.54  3.000
 ZOP  HAH2  CAH  HAH1  105.89  3.000
 ZOP  HAH2  CAH  CAG   108.50  3.000
 ZOP  HAH1  CAH  CAG   109.41  3.000
 ZOP  HAH2  CAH  NAI   107.93  3.000
 ZOP  HAH1  CAH  NAI   112.66  3.000
 ZOP  CAG   CAH  NAI   112.17  3.000
 ZOP  CAF   CAG  CAS   118.25  3.000
 ZOP  CAF   CAG  CAH   120.30  3.000
 ZOP  CAS   CAG  CAH   121.45  3.000
 ZOP  HAS   CAS  CAR   119.20  3.000
 ZOP  HAS   CAS  CAG   119.74  3.000
 ZOP  CAR   CAS  CAG   121.06  3.000
 ZOP  HAR   CAR  CAQ   119.88  3.000
 ZOP  HAR   CAR  CAS   120.03  3.000
 ZOP  CAQ   CAR  CAS   120.09  3.000
 ZOP  HAF   CAF  CAE   119.51  3.000
 ZOP  HAF   CAF  CAG   119.22  3.000
 ZOP  CAE   CAF  CAG   121.25  3.000
 ZOP  HAE   CAE  CAQ   120.42  3.000
 ZOP  HAE   CAE  CAF   119.64  3.000
 ZOP  CAQ   CAE  CAF   119.94  3.000
 ZOP  NAP   CAQ  CAE   122.10  3.000
 ZOP  NAP   CAQ  CAR   118.47  3.000
 ZOP  CAE   CAQ  CAR   119.38  3.000
 ZOP  HAP   NAP  CAO   115.41  3.000
 ZOP  HAP   NAP  CAQ   116.81  3.000
 ZOP  CAO   NAP  CAQ   127.68  3.000
 ZOP  CBD   CAO  CAN   120.88  3.000
 ZOP  CBD   CAO  NAP   121.08  3.000
 ZOP  CAN   CAO  NAP   118.02  3.000
 ZOP  CAD   CAN  CAM   119.97  3.000
 ZOP  CAD   CAN  CAO   120.05  3.000
 ZOP  CAM   CAN  CAO   119.98  3.000
 ZOP  HAM   CAM  CAC   119.95  3.000
 ZOP  HAM   CAM  CAN   120.16  3.000
 ZOP  CAC   CAM  CAN   119.89  3.000
 ZOP  HAC   CAC  CAA   120.14  3.000
 ZOP  HAC   CAC  CAM   119.75  3.000
 ZOP  CAA   CAC  CAM   120.12  3.000
 ZOP  HAA   CAA  CAB   119.98  3.000
 ZOP  HAA   CAA  CAC   120.03  3.000
 ZOP  CAB   CAA  CAC   119.99  3.000
 ZOP  HAB   CAB  CAD   119.79  3.000
 ZOP  HAB   CAB  CAA   120.18  3.000
 ZOP  CAD   CAB  CAA   120.03  3.000
 ZOP  HAD   CAD  CAB   120.19  3.000
 ZOP  HAD   CAD  CAN   119.82  3.000
 ZOP  CAB   CAD  CAN   119.99  3.000
 ZOP  CBJ   CBD  CBC   106.76  3.000
 ZOP  CBJ   CBD  CAO   122.62  3.000
 ZOP  CBC   CBD  CAO   130.62  3.000
 ZOP  CBH   CBC  CBB   118.04  3.000
 ZOP  CBH   CBC  CBD   106.40  3.000
 ZOP  CBB   CBC  CBD   135.53  3.000
 ZOP  HBB   CBB  CBA   119.03  3.000
 ZOP  HBB   CBB  CBC   121.30  3.000
 ZOP  CBA   CBB  CBC   119.67  3.000
 ZOP  NBI   CBJ  OBK   124.82  3.000
 ZOP  NBI   CBJ  CBD   106.45  3.000
 ZOP  OBK   CBJ  CBD   128.73  3.000
 ZOP  HBI   NBI  CBH   124.99  3.000
 ZOP  HBI   NBI  CBJ   123.46  3.000
 ZOP  CBH   NBI  CBJ   111.47  3.000
 ZOP  CBG   CBH  NBI   128.28  3.000
 ZOP  CBG   CBH  CBC   122.86  3.000
 ZOP  NBI   CBH  CBC   108.85  3.000
 ZOP  HBG   CBG  CBF   121.41  3.000
 ZOP  HBG   CBG  CBH   120.44  3.000
 ZOP  CBF   CBG  CBH   118.14  3.000
 ZOP  C21   CBF  CBA   118.58  3.000
 ZOP  C21   CBF  CBG   121.28  3.000
 ZOP  CBA   CBF  CBG   119.93  3.000
 ZOP  HBA   CBA  CBF   119.66  3.000
 ZOP  HBA   CBA  CBB   119.00  3.000
 ZOP  CBF   CBA  CBB   121.33  3.000
 ZOP  HAX3  CAX  HAX2  108.28  3.000
 ZOP  HAX3  CAX  HAX1  107.79  3.000
 ZOP  HAX2  CAX  HAX1  107.93  3.000
 ZOP  HAX3  CAX  CAT   111.49  3.000
 ZOP  HAX2  CAX  CAT   111.02  3.000
 ZOP  HAX1  CAX  CAT   110.20  3.000
 ZOP  HAT2  CAT  HAT1  106.84  3.000
 ZOP  HAT2  CAT  N25   107.55  3.000
 ZOP  HAT1  CAT  N25   109.37  3.000
 ZOP  HAT2  CAT  CAX   110.12  3.000
 ZOP  HAT1  CAT  CAX   110.31  3.000
 ZOP  N25   CAT  CAX   112.46  3.000
 ZOP  N25   C21  OBE   122.25  3.000
 ZOP  N25   C21  CBF   118.66  3.000
 ZOP  OBE   C21  CBF   119.08  3.000
 ZOP  C29   N25  C21   125.12  3.000
 ZOP  C29   N25  CAT   116.00  3.000
 ZOP  C21   N25  CAT   118.86  3.000
 ZOP  H293  C29  H292  107.64  3.000
 ZOP  H293  C29  H291  107.94  3.000
 ZOP  H292  C29  H291  108.47  3.000
 ZOP  H293  C29  N25   109.07  3.000
 ZOP  H292  C29  N25   111.39  3.000
 ZOP  H291  C29  N25   112.17  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 ZOP  CONST_01  CAQ   CAR  CAS  CAG     0.00   0.0  0
 ZOP  CONST_02  CAQ   CAE  CAF  CAG     0.00   0.0  0
 ZOP  CONST_03  CAE   CAF  CAG  CAS     0.00   0.0  0
 ZOP  CONST_04  CAE   CAQ  CAR  CAS     0.00   0.0  0
 ZOP  CONST_05  CAF   CAG  CAS  CAR     0.00   0.0  0
 ZOP  CONST_06  CAF   CAE  CAQ  CAR     0.00   0.0  0
 ZOP  CONST_07  CAA   CAC  CAM  CAN     0.00   0.0  0
 ZOP  CONST_08  CAA   CAB  CAD  CAN     0.00   0.0  0
 ZOP  CONST_09  CAB   CAD  CAN  CAM     0.00   0.0  0
 ZOP  CONST_10  CAB   CAA  CAC  CAM     0.00   0.0  0
 ZOP  CONST_11  CAD   CAN  CAM  CAC     0.00   0.0  0
 ZOP  CONST_12  CAD   CAB  CAA  CAC     0.00   0.0  0
 ZOP  CONST_13  CBF   CBA  CBB  CBC     0.00   0.0  0
 ZOP  CONST_14  CBF   CBG  CBH  CBC     0.00   0.0  0
 ZOP  CONST_15  CBG   CBH  CBC  CBB     0.00   0.0  0
 ZOP  CONST_16  CBG   CBF  CBA  CBB     0.00   0.0  0
 ZOP  CONST_17  CBA   CBB  CBC  CBH     0.00   0.0  0
 ZOP  CONST_18  CBA   CBF  CBG  CBH     0.00   0.0  0
 ZOP  CONST_19  CBH   NBI  CBJ  CBD     0.00   0.0  0
 ZOP  CONST_20  CAR   CAS  CAG  CAH   180.00   0.0  0
 ZOP  CONST_21  CAE   CAF  CAG  CAH   180.00   0.0  0
 ZOP  CONST_22  NAP   CAQ  CAR  CAS   180.00   0.0  0
 ZOP  CONST_23  NAP   CAQ  CAE  CAF   180.00   0.0  0
 ZOP  CONST_24  CAC   CAM  CAN  CAO   180.00   0.0  0
 ZOP  CONST_25  CAB   CAD  CAN  CAO   180.00   0.0  0
 ZOP  CONST_26  C21   CBF  CBA  CBB   180.00   0.0  0
 ZOP  CONST_27  C21   CBF  CBG  CBH   180.00   0.0  0
 ZOP  CONST_28  CBH   NBI  CBJ  OBK   180.00   0.0  0
 ZOP  CONST_29  HAR   CAR  CAS  CAG   180.00   0.0  0
 ZOP  CONST_30  HAE   CAE  CAF  CAG   180.00   0.0  0
 ZOP  CONST_31  HAF   CAF  CAG  CAS   180.00   0.0  0
 ZOP  CONST_32  HAS   CAS  CAG  CAF   180.00   0.0  0
 ZOP  CONST_33  HAC   CAC  CAM  CAN   180.00   0.0  0
 ZOP  CONST_34  HAB   CAB  CAD  CAN   180.00   0.0  0
 ZOP  CONST_35  HAD   CAD  CAN  CAM   180.00   0.0  0
 ZOP  CONST_36  HAA   CAA  CAC  CAM   180.00   0.0  0
 ZOP  CONST_37  HAM   CAM  CAC  CAA   180.00   0.0  0
 ZOP  CONST_38  HBB   CBB  CBC  CBD     0.00   0.0  0
 ZOP  CONST_39  HBA   CBA  CBB  CBC   180.00   0.0  0
 ZOP  CONST_40  HBG   CBG  CBH  CBC   180.00   0.0  0
 ZOP  CONST_41  HBI   NBI  CBJ  CBD   180.00   0.0  0
 ZOP  CONST_44  CAN   CAO  NAP  CAQ     0.00   0.0  0
 ZOP  CONST_45  CBD   CAO  NAP  CAQ   180.00   0.0  0
 ZOP  CONST_47  CAT   N25  C21  CBF   180.00   0.0  0
 ZOP  CONST_48  C29   N25  C21  CBF     0.00   0.0  0
 ZOP  CONST_49  CAT   N25  C21  OBE     0.00   0.0  0
 ZOP  CONST_50  C29   N25  C21  OBE   180.00   0.0  0
 ZOP  Var_01    CAV   CAW  CAL  CAJ    53.40  30.0  1
 ZOP  Var_02    CAV   CAK  NAI  CAJ   -59.33  30.0  1
 ZOP  Var_03    CAK   NAI  CAJ  CAL    59.83  30.0  1
 ZOP  Var_04    CAK   CAV  CAW  CAL   -52.86  30.0  1
 ZOP  Var_05    NAI   CAJ  CAL  CAW   -56.92  30.0  1
 ZOP  Var_06    NAI   CAK  CAV  CAW    55.86  30.0  1
 ZOP  Var_07    CAG   CAH  NAI  CAJ   162.56  30.0  3
 ZOP  Var_08    CAS   CAG  CAH  NAI   135.72  30.0  2
 ZOP  Var_09    CBC   CBD  CAO  CAN    -5.70  30.0  2
 ZOP  Var_10    CBD   CAO  CAN  CAM   114.59  30.0  3
 ZOP  Var_11    OBE   C21  CBF  CBG  -124.87  30.0  2
 ZOP  Var_12    C21   N25  CAT  CAX    86.90  30.0  3
 ZOP  Var_13    H291  C29  N25  CAT    73.19  30.0  3
 ZOP  Var_14    HAX1  CAX  CAT  N25   178.38  30.0  3

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
 ZOP  plan-1  CAH  0.020
 ZOP  plan-1  CAG  0.020
 ZOP  plan-1  CAS  0.020
 ZOP  plan-1  CAR  0.020
 ZOP  plan-1  CAF  0.020
 ZOP  plan-1  CAE  0.020
 ZOP  plan-1  CAQ  0.020
 ZOP  plan-1  NAP  0.020
 ZOP  plan-1  HAS  0.020
 ZOP  plan-1  HAF  0.020
 ZOP  plan-1  HAR  0.020
 ZOP  plan-1  HAE  0.020
 ZOP  plan-2  CAO  0.020
 ZOP  plan-2  CAN  0.020
 ZOP  plan-2  CAM  0.020
 ZOP  plan-2  CAC  0.020
 ZOP  plan-2  CAA  0.020
 ZOP  plan-2  CAB  0.020
 ZOP  plan-2  CAD  0.020
 ZOP  plan-2  HAM  0.020
 ZOP  plan-2  HAD  0.020
 ZOP  plan-2  HAC  0.020
 ZOP  plan-2  HAA  0.020
 ZOP  plan-2  HAB  0.020
 ZOP  plan-3  CAO  0.020
 ZOP  plan-3  CBD  0.020
 ZOP  plan-3  CBC  0.020
 ZOP  plan-3  CBB  0.020
 ZOP  plan-3  CBJ  0.020
 ZOP  plan-3  OBK  0.020
 ZOP  plan-3  NBI  0.020
 ZOP  plan-3  CBH  0.020
 ZOP  plan-3  CBG  0.020
 ZOP  plan-3  CBF  0.020
 ZOP  plan-3  CBA  0.020
 ZOP  plan-3  C21  0.020
 ZOP  plan-3  HBB  0.020
 ZOP  plan-3  HBA  0.020
 ZOP  plan-3  HBI  0.020
 ZOP  plan-3  HBG  0.020
 ZOP  plan-4  CAQ  0.020
 ZOP  plan-4  NAP  0.020
 ZOP  plan-4  CAO  0.020
 ZOP  plan-4  HAP  0.020
 ZOP  plan-5  CBF  0.020
 ZOP  plan-5  OBE  0.020
 ZOP  plan-5  CAT  0.020
 ZOP  plan-5  C21  0.020
 ZOP  plan-5  N25  0.020
 ZOP  plan-5  C29  0.020

