# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 14:55:15 2020
#   Inital geometry file: a 174 line input string
#   Ligand name: [5-(3-{[6-(phenylcarbonyl)-1-propylnaphthalen-2-yl]oxy}propoxy)-1H-indol-1-yl]acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCc1c(OCCCOc2ccc3n(CC(O)=O)ccc3c2)ccc4cc(ccc14)C(=O)c5ccccc5
#
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
 EHA  EHA  '[5-(3-{[6-(phenylcarbonyl)-1-propylnaphthalen-2-yl]oxy}propoxy)-1H-indol-1-yl]acetic acid'  ligand  69  39  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EHA
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
 EHA  CAN   C  CR16   0  -0.272   -9.6007  -2.3713   0.6034
 EHA  CAO   C  CR16   0  -0.244   -9.9346  -3.6643   0.2354
 EHA  CAP   C  CR16   0  -0.250   -9.2857  -4.2739  -0.8325
 EHA  CAQ   C  CR16   0  -0.240   -8.2980  -3.5888  -1.5266
 EHA  CAR   C  CR16   0  -0.282   -7.9451  -2.3025  -1.1440
 EHA  CAL   C  CR6    0  -0.040   -8.5918  -1.6853  -0.0738
 EHA  CAK   C  C      0   0.364   -8.2936  -0.2794   0.3151
 EHA  OAM   O  O      0  -0.397   -9.1911   0.4513   0.6914
 EHA  CAH   C  CR6    0  -0.048   -6.9004   0.2162   0.2434
 EHA  CAG   C  CR16   0  -0.351   -5.8206  -0.6202   0.3857
 EHA  CAI   C  CR16   0  -0.263   -6.6690   1.6086   0.1071
 EHA  CAJ   C  CR16   0  -0.343   -5.4034   2.1129   0.0840
 EHA  CAD   C  CR66   0   0.119   -4.2640   1.2725   0.2263
 EHA  CAE   C  CR6    0  -0.025   -2.9389   1.7718   0.2076
 EHA  CBK   C  CH2    0  -0.510   -2.6473   3.2340   0.0085
 EHA  CBL   C  CH2    0  -0.418   -2.4692   3.6044  -1.4667
 EHA  CBM   C  CH3    0  -0.667   -2.1990   5.0893  -1.6586
 EHA  CAC   C  CR66   0   0.112   -4.5013  -0.1210   0.3870
 EHA  CAB   C  CR16   0  -0.315   -3.4027  -0.9901   0.5349
 EHA  CAA   C  CR16   0  -0.376   -2.1242  -0.5112   0.5047
 EHA  CAF   C  CR6    0   0.358   -1.8899   0.8707   0.3264
 EHA  OBJ   O  O2     0  -0.465   -0.6506   1.3859   0.2590
 EHA  CBI   C  CH2    0  -0.179    0.4841   0.5451   0.3793
 EHA  CBH   C  CH2    0  -0.492    1.7079   1.4170   0.1865
 EHA  CBG   C  CH2    0  -0.172    2.9807   0.6095   0.3487
 EHA  OBF   O  O2     0  -0.489    4.0656   1.4796   0.1031
 EHA  CAS   C  CR6    0   0.377    5.3345   1.0043   0.2008
 EHA  CAX   C  CR16   0  -0.464    6.3452   1.9116  -0.0743
 EHA  CAT   C  CR16   0  -0.405    5.6374  -0.3229   0.5579
 EHA  CAU   C  CR16   0  -0.298    6.9513  -0.7502   0.6515
 EHA  CAV   C  CR56   0   0.364    7.9650   0.1614   0.3865
 EHA  CAW   C  CR56   0   0.070    7.6755   1.4941   0.0140
 EHA  CBA   C  CR15   0  -0.445    8.9329   2.1383  -0.1920
 EHA  CAZ   C  CR15   0  -0.025    9.8934   1.1991   0.0645
 EHA  N     N  NR5    0  -0.494    9.3248   0.0170   0.4307
 EHA  CA    C  CH2    0  -0.472   10.0218  -1.2177   0.6705
 EHA  C     C  C      0   0.407   10.0766  -2.1725  -0.5451
 EHA  OXT   O  OC     0  -0.619   10.5848  -3.2831  -0.2984
 EHA  O     O  O     -1  -0.588    9.6381  -1.7526  -1.6258
 EHA  HAN   H  HCR6   0   0.263  -10.1132  -1.8973   1.4306
 EHA  HAO   H  HCR6   0   0.264  -10.7039  -4.1980   0.7776
 EHA  HAP   H  HCR6   0   0.266   -9.5525  -5.2815  -1.1236
 EHA  HAQ   H  HCR6   0   0.265   -7.7998  -4.0555  -2.3660
 EHA  HAR   H  HCR6   0   0.272   -7.1814  -1.7727  -1.6984
 EHA  HAG   H  HCR6   0   0.273   -5.9592  -1.6858   0.5229
 EHA  HAI   H  HCR6   0   0.260   -7.5108   2.2800   0.0022
 EHA  HAJ   H  HCR6   0   0.251   -5.2764   3.1786  -0.0439
 EHA  HBK1  H  HCH2   0   0.248   -1.7445   3.5134   0.5540
 EHA  HBK2  H  HCH2   0   0.237   -3.4442   3.8442   0.4377
 EHA  HBL1  H  HCH2   0   0.222   -3.3641   3.3158  -2.0247
 EHA  HBL2  H  HCH2   0   0.227   -1.6461   3.0197  -1.8846
 EHA  HBM1  H  HCH3   0   0.230   -2.0569   5.3344  -2.7115
 EHA  HBM2  H  HCH3   0   0.219   -3.0287   5.6938  -1.2869
 EHA  HBM3  H  HCH3   0   0.219   -1.3004   5.3991  -1.1219
 EHA  HAB   H  HCR6   0   0.264   -3.5767  -2.0511   0.6644
 EHA  HAA   H  HCR6   0   0.287   -1.3017  -1.2041   0.6131
 EHA  HBI1  H  HCH2   0   0.229    0.5014   0.0643   1.3639
 EHA  HBI2  H  HCH2   0   0.230    0.4590  -0.2477  -0.3765
 EHA  HBH1  H  HCH2   0   0.247    1.6815   1.8643  -0.8104
 EHA  HBH2  H  HCH2   0   0.247    1.6966   2.2300   0.9168
 EHA  HBG1  H  HCH2   0   0.220    3.0361   0.1922   1.3613
 EHA  HBG2  H  HCH2   0   0.220    2.9938  -0.2343  -0.3526
 EHA  HAX   H  HCR6   0   0.245    6.0967   2.9288  -0.3537
 EHA  HAT   H  HCR6   0   0.270    4.8506  -1.0361   0.7623
 EHA  HAU   H  HCR6   0   0.262    7.1650  -1.7760   0.9235
 EHA  HBA   H  HCR5   0   0.241    9.1062   3.1626  -0.4812
 EHA  HAZ   H  HCR5   0   0.276   10.9679   1.2932   0.0224
 EHA  HA1   H  HCH2   0   0.267   11.0420  -0.9782   0.9784
 EHA  HA2   H  HCH2   0   0.255    9.5634  -1.7303   1.5201

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
 EHA  CAN  CAO   aromatic  1.385  0.020  1.385
 EHA  CAN  CAL   aromatic  1.395  0.020  1.395
 EHA  CAN  HAN   single    0.930  0.020  1.080
 EHA  CAO  CAP   aromatic  1.390  0.020  1.390
 EHA  CAO  HAO   single    0.930  0.020  1.080
 EHA  CAP  CAQ   aromatic  1.388  0.020  1.388
 EHA  CAP  HAP   single    0.930  0.020  1.080
 EHA  CAQ  CAR   aromatic  1.388  0.020  1.388
 EHA  CAQ  HAQ   single    0.930  0.020  1.080
 EHA  CAR  CAL   aromatic  1.394  0.020  1.394
 EHA  CAR  HAR   single    0.930  0.020  1.080
 EHA  CAL  CAK   single    1.489  0.020  1.489
 EHA  CAK  OAM   double    1.217  0.020  1.217
 EHA  CAK  CAH   single    1.480  0.020  1.480
 EHA  CAH  CAG   aromatic  1.373  0.020  1.373
 EHA  CAH  CAI   aromatic  1.418  0.020  1.418
 EHA  CAG  CAC   aromatic  1.411  0.020  1.411
 EHA  CAG  HAG   single    0.930  0.020  1.080
 EHA  CAI  CAJ   aromatic  1.363  0.020  1.363
 EHA  CAI  HAI   single    0.930  0.020  1.080
 EHA  CAJ  CAD   aromatic  1.423  0.020  1.423
 EHA  CAJ  HAJ   single    0.930  0.020  1.080
 EHA  CAD  CAE   aromatic  1.416  0.020  1.416
 EHA  CAD  CAC   aromatic  1.423  0.020  1.423
 EHA  CAE  CBK   single    1.504  0.020  1.504
 EHA  CAE  CAF   aromatic  1.388  0.020  1.388
 EHA  CBK  CBL   single    1.531  0.020  1.531
 EHA  CBK  HBK1  single    0.970  0.020  1.090
 EHA  CBK  HBK2  single    0.970  0.020  1.090
 EHA  CBL  CBM   single    1.521  0.020  1.521
 EHA  CBL  HBL1  single    0.970  0.020  1.090
 EHA  CBL  HBL2  single    0.970  0.020  1.090
 EHA  CBM  HBM1  single    0.970  0.020  1.090
 EHA  CBM  HBM2  single    0.970  0.020  1.090
 EHA  CBM  HBM3  single    0.970  0.020  1.090
 EHA  CAC  CAB   aromatic  1.409  0.020  1.409
 EHA  CAB  CAA   aromatic  1.366  0.020  1.366
 EHA  CAB  HAB   single    0.930  0.020  1.080
 EHA  CAA  CAF   aromatic  1.413  0.020  1.413
 EHA  CAA  HAA   single    0.930  0.020  1.080
 EHA  CAF  OBJ   single    1.344  0.020  1.344
 EHA  OBJ  CBI   single    1.417  0.020  1.417
 EHA  CBI  CBH   single    1.515  0.020  1.515
 EHA  CBI  HBI1  single    0.970  0.020  1.090
 EHA  CBI  HBI2  single    0.970  0.020  1.090
 EHA  CBH  CBG   single    1.516  0.020  1.516
 EHA  CBH  HBH1  single    0.970  0.020  1.090
 EHA  CBH  HBH2  single    0.970  0.020  1.090
 EHA  CBG  OBF   single    1.412  0.020  1.412
 EHA  CBG  HBG1  single    0.970  0.020  1.090
 EHA  CBG  HBG2  single    0.970  0.020  1.090
 EHA  OBF  CAS   single    1.359  0.020  1.359
 EHA  CAS  CAX   aromatic  1.386  0.020  1.386
 EHA  CAS  CAT   aromatic  1.407  0.020  1.407
 EHA  CAX  CAW   aromatic  1.397  0.020  1.397
 EHA  CAX  HAX   single    0.930  0.020  1.080
 EHA  CAT  CAU   aromatic  1.385  0.020  1.385
 EHA  CAT  HAT   single    0.930  0.020  1.080
 EHA  CAU  CAV   aromatic  1.389  0.020  1.389
 EHA  CAU  HAU   single    0.930  0.020  1.080
 EHA  CAV  CAW   aromatic  1.414  0.020  1.414
 EHA  CAV  N     aromatic  1.368  0.020  1.368
 EHA  CAW  CBA   aromatic  1.428  0.020  1.428
 EHA  CBA  CAZ   aromatic  1.368  0.020  1.368
 EHA  CBA  HBA   single    0.930  0.020  1.080
 EHA  CAZ  N     aromatic  1.362  0.020  1.362
 EHA  CAZ  HAZ   single    0.930  0.020  1.080
 EHA  N    CA    single    1.438  0.020  1.438
 EHA  CA   C     single    1.547  0.020  1.547
 EHA  CA   HA1   single    0.970  0.020  1.090
 EHA  CA   HA2   single    0.970  0.020  1.090
 EHA  C    OXT   deloc     1.246  0.020  1.246
 EHA  C    O     deloc     1.240  0.020  1.240

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
 EHA  HAN   CAN  CAL   119.86  3.000
 EHA  HAN   CAN  CAO   119.85  3.000
 EHA  CAL   CAN  CAO   120.29  3.000
 EHA  HAO   CAO  CAP   120.03  3.000
 EHA  HAO   CAO  CAN   119.92  3.000
 EHA  CAP   CAO  CAN   120.06  3.000
 EHA  HAP   CAP  CAQ   120.03  3.000
 EHA  HAP   CAP  CAO   119.99  3.000
 EHA  CAQ   CAP  CAO   119.98  3.000
 EHA  HAQ   CAQ  CAR   119.78  3.000
 EHA  HAQ   CAQ  CAP   120.18  3.000
 EHA  CAR   CAQ  CAP   120.04  3.000
 EHA  HAR   CAR  CAL   120.24  3.000
 EHA  HAR   CAR  CAQ   119.48  3.000
 EHA  CAL   CAR  CAQ   120.26  3.000
 EHA  CAK   CAL  CAR   121.70  3.000
 EHA  CAK   CAL  CAN   118.84  3.000
 EHA  CAR   CAL  CAN   119.35  3.000
 EHA  CAH   CAK  OAM   120.53  3.000
 EHA  CAH   CAK  CAL   119.47  3.000
 EHA  OAM   CAK  CAL   120.00  3.000
 EHA  CAI   CAH  CAG   118.67  3.000
 EHA  CAI   CAH  CAK   119.14  3.000
 EHA  CAG   CAH  CAK   122.08  3.000
 EHA  HAG   CAG  CAC   117.88  3.000
 EHA  HAG   CAG  CAH   120.78  3.000
 EHA  CAC   CAG  CAH   121.33  3.000
 EHA  HAI   CAI  CAJ   119.43  3.000
 EHA  HAI   CAI  CAH   119.45  3.000
 EHA  CAJ   CAI  CAH   121.11  3.000
 EHA  HAJ   CAJ  CAD   120.01  3.000
 EHA  HAJ   CAJ  CAI   118.43  3.000
 EHA  CAD   CAJ  CAI   121.56  3.000
 EHA  CAC   CAD  CAE   120.19  3.000
 EHA  CAC   CAD  CAJ   117.14  3.000
 EHA  CAE   CAD  CAJ   122.66  3.000
 EHA  CAF   CAE  CBK   119.73  3.000
 EHA  CAF   CAE  CAD   118.50  3.000
 EHA  CBK   CAE  CAD   121.72  3.000
 EHA  HBK2  CBK  HBK1  105.33  3.000
 EHA  HBK2  CBK  CBL   109.18  3.000
 EHA  HBK1  CBK  CBL   108.87  3.000
 EHA  HBK2  CBK  CAE   110.48  3.000
 EHA  HBK1  CBK  CAE   110.06  3.000
 EHA  CBL   CBK  CAE   112.65  3.000
 EHA  HBL2  CBL  HBL1  106.27  3.000
 EHA  HBL2  CBL  CBM   109.89  3.000
 EHA  HBL1  CBL  CBM   109.79  3.000
 EHA  HBL2  CBL  CBK   109.06  3.000
 EHA  HBL1  CBL  CBK   109.43  3.000
 EHA  CBM   CBL  CBK   112.22  3.000
 EHA  HBM3  CBM  HBM2  107.52  3.000
 EHA  HBM3  CBM  HBM1  107.69  3.000
 EHA  HBM2  CBM  HBM1  107.66  3.000
 EHA  HBM3  CBM  CBL   111.17  3.000
 EHA  HBM2  CBM  CBL   111.25  3.000
 EHA  HBM1  CBM  CBL   111.37  3.000
 EHA  CAB   CAC  CAD   119.08  3.000
 EHA  CAB   CAC  CAG   120.74  3.000
 EHA  CAD   CAC  CAG   120.17  3.000
 EHA  HAB   CAB  CAA   119.78  3.000
 EHA  HAB   CAB  CAC   119.46  3.000
 EHA  CAA   CAB  CAC   120.76  3.000
 EHA  HAA   CAA  CAF   120.89  3.000
 EHA  HAA   CAA  CAB   119.03  3.000
 EHA  CAF   CAA  CAB   120.07  3.000
 EHA  OBJ   CAF  CAA   122.30  3.000
 EHA  OBJ   CAF  CAE   116.34  3.000
 EHA  CAA   CAF  CAE   121.36  3.000
 EHA  CBI   OBJ  CAF   120.44  3.000
 EHA  HBI2  CBI  HBI1  107.62  3.000
 EHA  HBI2  CBI  CBH   110.32  3.000
 EHA  HBI1  CBI  CBH   110.74  3.000
 EHA  HBI2  CBI  OBJ   110.64  3.000
 EHA  HBI1  CBI  OBJ   110.43  3.000
 EHA  CBH   CBI  OBJ   107.13  3.000
 EHA  HBH2  CBH  HBH1  107.75  3.000
 EHA  HBH2  CBH  CBG   109.48  3.000
 EHA  HBH1  CBH  CBG   109.63  3.000
 EHA  HBH2  CBH  CBI   109.56  3.000
 EHA  HBH1  CBH  CBI   109.39  3.000
 EHA  CBG   CBH  CBI   110.98  3.000
 EHA  HBG2  CBG  HBG1  107.28  3.000
 EHA  HBG2  CBG  OBF   110.70  3.000
 EHA  HBG1  CBG  OBF   110.87  3.000
 EHA  HBG2  CBG  CBH   110.56  3.000
 EHA  HBG1  CBG  CBH   110.11  3.000
 EHA  OBF   CBG  CBH   107.34  3.000
 EHA  CAS   OBF  CBG   119.30  3.000
 EHA  CAT   CAS  CAX   120.72  3.000
 EHA  CAT   CAS  OBF   123.31  3.000
 EHA  CAX   CAS  OBF   115.97  3.000
 EHA  HAX   CAX  CAW   121.00  3.000
 EHA  HAX   CAX  CAS   119.90  3.000
 EHA  CAW   CAX  CAS   119.10  3.000
 EHA  HAT   CAT  CAU   118.30  3.000
 EHA  HAT   CAT  CAS   120.88  3.000
 EHA  CAU   CAT  CAS   120.82  3.000
 EHA  HAU   CAU  CAV   121.73  3.000
 EHA  HAU   CAU  CAT   119.78  3.000
 EHA  CAV   CAU  CAT   118.49  3.000
 EHA  N     CAV  CAW   108.15  3.000
 EHA  N     CAV  CAU   130.54  3.000
 EHA  CAW   CAV  CAU   121.30  3.000
 EHA  CBA   CAW  CAV   106.44  3.000
 EHA  CBA   CAW  CAX   134.00  3.000
 EHA  CAV   CAW  CAX   119.56  3.000
 EHA  HBA   CBA  CAZ   126.14  3.000
 EHA  HBA   CBA  CAW   127.50  3.000
 EHA  CAZ   CBA  CAW   106.36  3.000
 EHA  HAZ   CAZ  N     120.12  3.000
 EHA  HAZ   CAZ  CBA   129.19  3.000
 EHA  N     CAZ  CBA   110.69  3.000
 EHA  CA    N    CAZ   126.00  3.000
 EHA  CA    N    CAV   125.29  3.000
 EHA  CAZ   N    CAV   108.34  3.000
 EHA  HA2   CA   HA1   105.99  3.000
 EHA  HA2   CA   C     109.65  3.000
 EHA  HA1   CA   C     108.89  3.000
 EHA  HA2   CA   N     109.21  3.000
 EHA  HA1   CA   N     108.15  3.000
 EHA  C     CA   N     114.59  3.000
 EHA  O     C    OXT   128.23  3.000
 EHA  O     C    CA    117.62  3.000
 EHA  OXT   C    CA    114.15  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
 EHA  CONST_01  CAQ   CAP  CAO  CAN     0.00   0.0  0
 EHA  CONST_02  CAQ   CAR  CAL  CAN     0.00   0.0  0
 EHA  CONST_03  CAR   CAL  CAN  CAO     0.00   0.0  0
 EHA  CONST_04  CAR   CAQ  CAP  CAO     0.00   0.0  0
 EHA  CONST_05  CAL   CAN  CAO  CAP     0.00   0.0  0
 EHA  CONST_06  CAL   CAR  CAQ  CAP     0.00   0.0  0
 EHA  CONST_07  CAD   CAC  CAG  CAH     0.00   0.0  0
 EHA  CONST_08  CAB   CAC  CAG  CAH   180.00   0.0  0
 EHA  CONST_09  CAD   CAJ  CAI  CAH     0.00   0.0  0
 EHA  CONST_10  CAJ   CAI  CAH  CAG     0.00   0.0  0
 EHA  CONST_11  CAJ   CAD  CAC  CAG     0.00   0.0  0
 EHA  CONST_12  CAE   CAD  CAC  CAG   180.00   0.0  0
 EHA  CONST_13  CAA   CAB  CAC  CAG   180.00   0.0  0
 EHA  CONST_14  CAC   CAG  CAH  CAI     0.00   0.0  0
 EHA  CONST_15  CAE   CAD  CAJ  CAI   180.00   0.0  0
 EHA  CONST_16  CAC   CAD  CAJ  CAI     0.00   0.0  0
 EHA  CONST_17  CAF   CAE  CAD  CAJ   180.00   0.0  0
 EHA  CONST_18  CAB   CAC  CAD  CAJ   180.00   0.0  0
 EHA  CONST_19  CAA   CAF  CAE  CAD     0.00   0.0  0
 EHA  CONST_20  CAA   CAB  CAC  CAD     0.00   0.0  0
 EHA  CONST_21  CAB   CAC  CAD  CAE     0.00   0.0  0
 EHA  CONST_22  CAB   CAA  CAF  CAE     0.00   0.0  0
 EHA  CONST_23  CAF   CAE  CAD  CAC     0.00   0.0  0
 EHA  CONST_24  CAF   CAA  CAB  CAC     0.00   0.0  0
 EHA  CONST_25  CAV   CAW  CAX  CAS     0.00   0.0  0
 EHA  CONST_26  CBA   CAW  CAX  CAS   180.00   0.0  0
 EHA  CONST_27  CAV   CAU  CAT  CAS     0.00   0.0  0
 EHA  CONST_28  CAU   CAT  CAS  CAX     0.00   0.0  0
 EHA  CONST_29  CAU   CAV  CAW  CAX     0.00   0.0  0
 EHA  CONST_30  N     CAV  CAW  CAX   180.00   0.0  0
 EHA  CONST_31  CAZ   CBA  CAW  CAX   180.00   0.0  0
 EHA  CONST_32  CAW   CAX  CAS  CAT     0.00   0.0  0
 EHA  CONST_33  CAW   CAV  CAU  CAT     0.00   0.0  0
 EHA  CONST_34  N     CAV  CAU  CAT   180.00   0.0  0
 EHA  CONST_35  CBA   CAW  CAV  CAU   180.00   0.0  0
 EHA  CONST_36  CAZ   N    CAV  CAU   180.00   0.0  0
 EHA  CONST_37  CAZ   CBA  CAW  CAV     0.00   0.0  0
 EHA  CONST_38  CBA   CAZ  N    CAV     0.00   0.0  0
 EHA  CONST_39  CAZ   N    CAV  CAW     0.00   0.0  0
 EHA  CONST_40  N     CAZ  CBA  CAW     0.00   0.0  0
 EHA  CONST_41  N     CAV  CAW  CBA     0.00   0.0  0
 EHA  CONST_42  CAK   CAL  CAN  CAO   180.00   0.0  0
 EHA  CONST_43  CAK   CAL  CAR  CAQ   180.00   0.0  0
 EHA  CONST_44  CAC   CAG  CAH  CAK   180.00   0.0  0
 EHA  CONST_45  CAJ   CAI  CAH  CAK   180.00   0.0  0
 EHA  CONST_46  CBK   CAE  CAD  CAJ     0.00   0.0  0
 EHA  CONST_47  OBJ   CAF  CAE  CAD   180.00   0.0  0
 EHA  CONST_48  CAC   CAD  CAE  CBK   180.00   0.0  0
 EHA  CONST_49  CAA   CAF  CAE  CBK   180.00   0.0  0
 EHA  CONST_50  OBJ   CAF  CAA  CAB   180.00   0.0  0
 EHA  CONST_51  CAW   CAX  CAS  OBF   180.00   0.0  0
 EHA  CONST_52  CAU   CAT  CAS  OBF   180.00   0.0  0
 EHA  CONST_53  CA    N    CAV  CAU     0.00   0.0  0
 EHA  CONST_54  CA    N    CAV  CAW   180.00   0.0  0
 EHA  CONST_55  CA    N    CAZ  CBA   180.00   0.0  0
 EHA  CONST_56  HAP   CAP  CAO  CAN   180.00   0.0  0
 EHA  CONST_57  HAR   CAR  CAL  CAN   180.00   0.0  0
 EHA  CONST_58  HAQ   CAQ  CAP  CAO   180.00   0.0  0
 EHA  CONST_59  HAN   CAN  CAO  CAP   180.00   0.0  0
 EHA  CONST_60  HAO   CAO  CAP  CAQ   180.00   0.0  0
 EHA  CONST_61  HAJ   CAJ  CAI  CAH   180.00   0.0  0
 EHA  CONST_62  HAI   CAI  CAH  CAG   180.00   0.0  0
 EHA  CONST_63  HAB   CAB  CAC  CAG     0.00   0.0  0
 EHA  CONST_64  HAG   CAG  CAH  CAI   180.00   0.0  0
 EHA  CONST_65  HAA   CAA  CAF  CAE   180.00   0.0  0
 EHA  CONST_66  HAU   CAU  CAT  CAS   180.00   0.0  0
 EHA  CONST_67  HAT   CAT  CAS  CAX   180.00   0.0  0
 EHA  CONST_68  HBA   CBA  CAW  CAX     0.00   0.0  0
 EHA  CONST_69  HAX   CAX  CAS  CAT   180.00   0.0  0
 EHA  CONST_70  HAZ   CAZ  N    CAV   180.00   0.0  0
 EHA  Var_01    CAH   CAK  CAL  CAN   145.86  30.0  2
 EHA  Var_02    CAG   CAH  CAK  CAL   -27.92  30.0  2
 EHA  Var_03    CBL   CBK  CAE  CAD   -90.32  30.0  2
 EHA  Var_04    CAX   CAS  OBF  CBG   179.05  30.0  2
 EHA  Var_05    C     CA   N    CAV    77.12  30.0  2
 EHA  Var_06    CBM   CBL  CBK  CAE   179.00  30.0  3
 EHA  Var_07    CBH   CBI  OBJ  CAF   177.02  30.0  3
 EHA  Var_08    OXT   C    CA   N    -174.41  30.0  3
 EHA  Var_09    HBG1  CBG  OBF  CAS    58.89  30.0  1
 EHA  Var_10    CBG   CBH  CBI  OBJ   177.93  30.0  3
 EHA  Var_11    OBF   CBG  CBH  CBI   177.75  30.0  3
 EHA  Var_12    HBM1  CBM  CBL  CBK   178.99  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
 EHA  plan-1  CAN  0.020
 EHA  plan-1  CAO  0.020
 EHA  plan-1  CAP  0.020
 EHA  plan-1  CAQ  0.020
 EHA  plan-1  CAR  0.020
 EHA  plan-1  CAL  0.020
 EHA  plan-1  CAK  0.020
 EHA  plan-1  HAN  0.020
 EHA  plan-1  HAO  0.020
 EHA  plan-1  HAP  0.020
 EHA  plan-1  HAQ  0.020
 EHA  plan-1  HAR  0.020
 EHA  plan-2  OBF  0.020
 EHA  plan-2  CAS  0.020
 EHA  plan-2  CAX  0.020
 EHA  plan-2  CAT  0.020
 EHA  plan-2  CAU  0.020
 EHA  plan-2  CAV  0.020
 EHA  plan-2  CAW  0.020
 EHA  plan-2  CBA  0.020
 EHA  plan-2  CAZ  0.020
 EHA  plan-2  N    0.020
 EHA  plan-2  CA   0.020
 EHA  plan-2  HAX  0.020
 EHA  plan-2  HAT  0.020
 EHA  plan-2  HAU  0.020
 EHA  plan-2  HBA  0.020
 EHA  plan-2  HAZ  0.020
 EHA  plan-3  CAK  0.020
 EHA  plan-3  CAH  0.020
 EHA  plan-3  CAG  0.020
 EHA  plan-3  CAI  0.020
 EHA  plan-3  CAJ  0.020
 EHA  plan-3  CAD  0.020
 EHA  plan-3  CAE  0.020
 EHA  plan-3  CBK  0.020
 EHA  plan-3  CAC  0.020
 EHA  plan-3  CAB  0.020
 EHA  plan-3  CAA  0.020
 EHA  plan-3  CAF  0.020
 EHA  plan-3  OBJ  0.020
 EHA  plan-3  HAG  0.020
 EHA  plan-3  HAI  0.020
 EHA  plan-3  HAJ  0.020
 EHA  plan-3  HAB  0.020
 EHA  plan-3  HAA  0.020
 EHA  plan-4  CAL  0.020
 EHA  plan-4  CAK  0.020
 EHA  plan-4  OAM  0.020
 EHA  plan-4  CAH  0.020
 EHA  plan-5  CA   0.020
 EHA  plan-5  C    0.020
 EHA  plan-5  OXT  0.020
 EHA  plan-5  O    0.020

