# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 10:18:13 2020
#   Inital geometry file: a 127 line input string
#   Ligand name: 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonylamino]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)CCC(C)(C)c2cc(ccc12)C(=O)Nc3ccc(cc3)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
 EQN  EQN  '4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonylamino]benzoic acid'  ligand  50  26  .  2021-08-08  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_EQN
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
 EQN  CAA   C  CH3    0  -0.636   4.1335   2.0713  -1.7329
 EQN  CAB   C  CH3    0  -0.651   3.8623   2.9530   0.5857
 EQN  CAC   C  CH3    0  -0.636   5.3867  -1.5529   1.6197
 EQN  CAD   C  CH3    0  -0.647   5.1426  -2.4845  -0.6835
 EQN  OAE   O  O      0  -0.596  -7.8266  -1.2411  -0.7022
 EQN  OAF   O  O      0  -0.464  -0.8658   1.6138   0.6187
 EQN  OAG   O  OC    -1  -0.595  -7.8214   0.7135   0.3685
 EQN  CAH   C  CR16   0  -0.347  -3.6453  -1.3925  -0.6055
 EQN  CAI   C  CR16   0  -0.304  -3.6341   0.7293   0.5214
 EQN  CAJ   C  CR16   0  -0.278  -5.0271  -1.3678  -0.6450
 EQN  CAK   C  CR16   0  -0.282  -5.0209   0.7321   0.4728
 EQN  CAL   C  CR16   0  -0.308   1.1847  -1.3420   0.4504
 EQN  CAM   C  CR16   0  -0.291   2.5212  -1.6875   0.4152
 EQN  CAN   C  CR16   0  -0.331   1.8127   0.9284   0.0508
 EQN  CAO   C  CH2    0  -0.423   5.5844   1.2338   0.1436
 EQN  CAP   C  CH2    0  -0.427   5.9008  -0.1452  -0.3967
 EQN  NAQ   N  NH1    0  -0.760  -1.5339  -0.4643  -0.0160
 EQN  CAR   C  C      0   0.392  -7.2653  -0.2741  -0.1507
 EQN  CAT   C  CR6    0   0.370  -2.9272  -0.3436  -0.0243
 EQN  CAU   C  CR6    0  -0.111  -5.7460  -0.3028  -0.1072
 EQN  CAV   C  CR6    0  -0.039   0.8141  -0.0134   0.2547
 EQN  CAW   C  CR6    0   0.134   3.5309  -0.7497   0.1813
 EQN  CAX   C  CR6    0   0.154   3.1655   0.5944   0.0136
 EQN  CAY   C  CT     0  -0.170   4.1795   1.7024  -0.2428
 EQN  CAZ   C  CT     0  -0.172   4.9777  -1.2255   0.1755
 EQN  HAA   H  HCH3   0   0.227   4.8458   2.8706  -1.9500
 EQN  HAAA  H  HCH3   0   0.230   4.3795   1.2235  -2.3742
 EQN  HAAB  H  HCH3   0   0.232   3.1399   2.4204  -2.0189
 EQN  HAB   H  HCH3   0   0.231   2.9328   3.4376   0.2864
 EQN  HABA  H  HCH3   0   0.230   3.7919   2.7171   1.6491
 EQN  HABB  H  HCH3   0   0.233   4.6603   3.6872   0.4597
 EQN  HAC   H  HCH3   0   0.228   6.4205  -1.9040   1.6493
 EQN  HACA  H  HCH3   0   0.232   5.3071  -0.6834   2.2730
 EQN  HACB  H  HCH3   0   0.232   4.7563  -2.3382   2.0398
 EQN  HAD   H  HCH3   0   0.231   4.6203  -3.3503  -0.2761
 EQN  HADA  H  HCH3   0   0.230   4.7820  -2.3208  -1.7004
 EQN  HADB  H  HCH3   0   0.232   6.2000  -2.7502  -0.7439
 EQN  HAH   H  HCR6   0   0.263  -3.1128  -2.2357  -1.0310
 EQN  HAI   H  HCR6   0   0.272  -3.1217   1.5570   0.9822
 EQN  HAJ   H  HCR6   0   0.246  -5.5557  -2.1928  -1.1034
 EQN  HAK   H  HCR6   0   0.244  -5.5512   1.5714   0.9029
 EQN  HAL   H  HCR6   0   0.255   0.4538  -2.1127   0.6612
 EQN  HAM   H  HCR6   0   0.251   2.7835  -2.7230   0.5893
 EQN  HAN   H  HCR6   0   0.246   1.5192   1.9606  -0.0902
 EQN  HAO   H  HCH2   0   0.228   5.6787   1.2360   1.2346
 EQN  HAOA  H  HCH2   0   0.234   6.3123   1.9618  -0.2251
 EQN  HAP   H  HCH2   0   0.229   5.8195  -0.1400  -1.4883
 EQN  HAPA  H  HCH2   0   0.235   6.9375  -0.4127  -0.1738
 EQN  HNAQ  H  HNH1   0   0.420  -1.1913  -1.3371  -0.3872
 EQN  CAS   C  C      0   0.527  -0.5985   0.4640   0.3100

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
 EQN  CAA  CAY   single    1.536  0.020  1.536
 EQN  CAA  HAA   single    0.970  0.020  1.090
 EQN  CAA  HAAA  single    0.970  0.020  1.090
 EQN  CAA  HAAB  single    0.970  0.020  1.090
 EQN  CAB  CAY   single    1.533  0.020  1.533
 EQN  CAB  HAB   single    0.970  0.020  1.090
 EQN  CAB  HABA  single    0.970  0.020  1.090
 EQN  CAB  HABB  single    0.970  0.020  1.090
 EQN  CAC  CAZ   single    1.536  0.020  1.536
 EQN  CAC  HAC   single    0.970  0.020  1.090
 EQN  CAC  HACA  single    0.970  0.020  1.090
 EQN  CAC  HACB  single    0.970  0.020  1.090
 EQN  CAD  CAZ   single    1.533  0.020  1.533
 EQN  CAD  HAD   single    0.970  0.020  1.090
 EQN  CAD  HADA  single    0.970  0.020  1.090
 EQN  CAD  HADB  single    0.970  0.020  1.090
 EQN  OAE  CAR   deloc     1.247  0.020  1.247
 EQN  OAF  CAS   double    1.220  0.020  1.220
 EQN  OAG  CAR   deloc     1.247  0.020  1.247
 EQN  CAH  CAJ   aromatic  1.383  0.020  1.383
 EQN  CAH  CAT   aromatic  1.398  0.020  1.398
 EQN  CAH  HAH   single    0.930  0.020  1.080
 EQN  CAI  CAK   aromatic  1.388  0.020  1.388
 EQN  CAI  CAT   aromatic  1.396  0.020  1.396
 EQN  CAI  HAI   single    0.930  0.020  1.080
 EQN  CAJ  CAU   aromatic  1.393  0.020  1.393
 EQN  CAJ  HAJ   single    0.930  0.020  1.080
 EQN  CAK  CAU   aromatic  1.390  0.020  1.390
 EQN  CAK  HAK   single    0.930  0.020  1.080
 EQN  CAL  CAM   aromatic  1.381  0.020  1.381
 EQN  CAL  CAV   aromatic  1.393  0.020  1.393
 EQN  CAL  HAL   single    0.930  0.020  1.080
 EQN  CAM  CAW   aromatic  1.398  0.020  1.398
 EQN  CAM  HAM   single    0.930  0.020  1.080
 EQN  CAN  CAV   aromatic  1.388  0.020  1.388
 EQN  CAN  CAX   aromatic  1.394  0.020  1.394
 EQN  CAN  HAN   single    0.930  0.020  1.080
 EQN  CAO  CAP   single    1.514  0.020  1.514
 EQN  CAO  CAY   single    1.531  0.020  1.531
 EQN  CAO  HAO   single    0.970  0.020  1.090
 EQN  CAO  HAOA  single    0.970  0.020  1.090
 EQN  CAP  CAZ   single    1.532  0.020  1.532
 EQN  CAP  HAP   single    0.970  0.020  1.090
 EQN  CAP  HAPA  single    0.970  0.020  1.090
 EQN  NAQ  CAS   single    1.358  0.020  1.358
 EQN  NAQ  CAT   single    1.398  0.020  1.398
 EQN  NAQ  HNAQ  single    0.860  0.020  1.020
 EQN  CAR  CAU   single    1.520  0.020  1.520
 EQN  CAS  CAV   single    1.492  0.020  1.492
 EQN  CAW  CAX   aromatic  1.403  0.020  1.403
 EQN  CAW  CAZ   single    1.523  0.020  1.523
 EQN  CAX  CAY   single    1.524  0.020  1.524

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
 EQN  HAAB  CAA  HAAA  107.44  3.000
 EQN  HAAB  CAA  HAA   107.91  3.000
 EQN  HAAA  CAA  HAA   107.74  3.000
 EQN  HAAB  CAA  CAY   111.00  3.000
 EQN  HAAA  CAA  CAY   112.14  3.000
 EQN  HAA   CAA  CAY   110.43  3.000
 EQN  HABB  CAB  HABA  107.76  3.000
 EQN  HABB  CAB  HAB   107.01  3.000
 EQN  HABA  CAB  HAB   107.97  3.000
 EQN  HABB  CAB  CAY   109.57  3.000
 EQN  HABA  CAB  CAY   111.32  3.000
 EQN  HAB   CAB  CAY   112.99  3.000
 EQN  HACB  CAC  HACA  107.52  3.000
 EQN  HACB  CAC  HAC   107.76  3.000
 EQN  HACA  CAC  HAC   108.01  3.000
 EQN  HACB  CAC  CAZ   111.19  3.000
 EQN  HACA  CAC  CAZ   111.95  3.000
 EQN  HAC   CAC  CAZ   110.24  3.000
 EQN  HADB  CAD  HADA  107.75  3.000
 EQN  HADB  CAD  HAD   106.94  3.000
 EQN  HADA  CAD  HAD   108.01  3.000
 EQN  HADB  CAD  CAZ   109.57  3.000
 EQN  HADA  CAD  CAZ   111.31  3.000
 EQN  HAD   CAD  CAZ   113.04  3.000
 EQN  HAH   CAH  CAT   119.63  3.000
 EQN  HAH   CAH  CAJ   119.57  3.000
 EQN  CAT   CAH  CAJ   120.80  3.000
 EQN  HAI   CAI  CAT   121.13  3.000
 EQN  HAI   CAI  CAK   119.27  3.000
 EQN  CAT   CAI  CAK   119.60  3.000
 EQN  HAJ   CAJ  CAU   119.64  3.000
 EQN  HAJ   CAJ  CAH   119.13  3.000
 EQN  CAU   CAJ  CAH   121.22  3.000
 EQN  HAK   CAK  CAU   119.18  3.000
 EQN  HAK   CAK  CAI   118.52  3.000
 EQN  CAU   CAK  CAI   122.30  3.000
 EQN  HAL   CAL  CAV   121.77  3.000
 EQN  HAL   CAL  CAM   118.70  3.000
 EQN  CAV   CAL  CAM   119.50  3.000
 EQN  HAM   CAM  CAW   119.58  3.000
 EQN  HAM   CAM  CAL   118.03  3.000
 EQN  CAW   CAM  CAL   122.39  3.000
 EQN  HAN   CAN  CAX   119.22  3.000
 EQN  HAN   CAN  CAV   118.12  3.000
 EQN  CAX   CAN  CAV   122.66  3.000
 EQN  HAOA  CAO  HAO   106.10  3.000
 EQN  HAOA  CAO  CAY   108.78  3.000
 EQN  HAO   CAO  CAY   109.27  3.000
 EQN  HAOA  CAO  CAP   110.30  3.000
 EQN  HAO   CAO  CAP   109.84  3.000
 EQN  CAY   CAO  CAP   112.36  3.000
 EQN  HAPA  CAP  HAP   105.95  3.000
 EQN  HAPA  CAP  CAZ   108.82  3.000
 EQN  HAP   CAP  CAZ   109.34  3.000
 EQN  HAPA  CAP  CAO   110.37  3.000
 EQN  HAP   CAP  CAO   109.63  3.000
 EQN  CAZ   CAP  CAO   112.52  3.000
 EQN  HNAQ  NAQ  CAT   114.27  3.000
 EQN  HNAQ  NAQ  CAS   116.50  3.000
 EQN  CAT   NAQ  CAS   128.96  3.000
 EQN  CAU   CAR  OAG   116.67  3.000
 EQN  CAU   CAR  OAE   116.61  3.000
 EQN  OAG   CAR  OAE   126.72  3.000
 EQN  NAQ   CAT  CAI   124.65  3.000
 EQN  NAQ   CAT  CAH   116.72  3.000
 EQN  CAI   CAT  CAH   118.63  3.000
 EQN  CAR   CAU  CAK   121.27  3.000
 EQN  CAR   CAU  CAJ   121.27  3.000
 EQN  CAK   CAU  CAJ   117.45  3.000
 EQN  CAS   CAV  CAN   118.00  3.000
 EQN  CAS   CAV  CAL   123.49  3.000
 EQN  CAN   CAV  CAL   118.45  3.000
 EQN  CAZ   CAW  CAX   123.11  3.000
 EQN  CAZ   CAW  CAM   118.51  3.000
 EQN  CAX   CAW  CAM   118.33  3.000
 EQN  CAY   CAX  CAW   122.92  3.000
 EQN  CAY   CAX  CAN   118.43  3.000
 EQN  CAW   CAX  CAN   118.63  3.000
 EQN  CAX   CAY  CAO   110.22  3.000
 EQN  CAX   CAY  CAB   111.38  3.000
 EQN  CAO   CAY  CAB   107.65  3.000
 EQN  CAX   CAY  CAA   108.54  3.000
 EQN  CAO   CAY  CAA   110.24  3.000
 EQN  CAB   CAY  CAA   108.80  3.000
 EQN  CAW   CAZ  CAP   110.70  3.000
 EQN  CAW   CAZ  CAD   111.15  3.000
 EQN  CAP   CAZ  CAD   107.76  3.000
 EQN  CAW   CAZ  CAC   108.41  3.000
 EQN  CAP   CAZ  CAC   109.94  3.000
 EQN  CAD   CAZ  CAC   108.85  3.000
 EQN  CAV   CAS  NAQ   115.13  3.000
 EQN  CAV   CAS  OAF   121.22  3.000
 EQN  NAQ   CAS  OAF   123.65  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
 EQN  CONST_01  CAK   CAU  CAJ  CAH    0.00   0.0  0
 EQN  CONST_02  CAK   CAI  CAT  CAH    0.00   0.0  0
 EQN  CONST_03  CAJ   CAU  CAK  CAI    0.00   0.0  0
 EQN  CONST_04  CAJ   CAH  CAT  CAI    0.00   0.0  0
 EQN  CONST_05  CAX   CAW  CAM  CAL    0.00   0.0  0
 EQN  CONST_06  CAX   CAN  CAV  CAL    0.00   0.0  0
 EQN  CONST_07  CAN   CAV  CAL  CAM    0.00   0.0  0
 EQN  CONST_08  CAN   CAX  CAW  CAM    0.00   0.0  0
 EQN  CONST_09  CAU   CAJ  CAH  CAT    0.00   0.0  0
 EQN  CONST_10  CAU   CAK  CAI  CAT    0.00   0.0  0
 EQN  CONST_11  CAW   CAM  CAL  CAV    0.00   0.0  0
 EQN  CONST_12  CAW   CAX  CAN  CAV    0.00   0.0  0
 EQN  CONST_13  CAR   CAU  CAJ  CAH  180.00   0.0  0
 EQN  CONST_14  CAR   CAU  CAK  CAI  180.00   0.0  0
 EQN  CONST_15  NAQ   CAT  CAH  CAJ  180.00   0.0  0
 EQN  CONST_16  NAQ   CAT  CAI  CAK  180.00   0.0  0
 EQN  CONST_17  CAS   CAV  CAL  CAM  180.00   0.0  0
 EQN  CONST_18  CAX   CAN  CAV  CAS  180.00   0.0  0
 EQN  CONST_19  HAI   CAI  CAT  CAH  180.00   0.0  0
 EQN  CONST_20  HAH   CAH  CAT  CAI  180.00   0.0  0
 EQN  CONST_21  HAK   CAK  CAU  CAJ  180.00   0.0  0
 EQN  CONST_22  HAJ   CAJ  CAU  CAK  180.00   0.0  0
 EQN  CONST_23  HAN   CAN  CAV  CAL  180.00   0.0  0
 EQN  CONST_24  HAL   CAL  CAV  CAN  180.00   0.0  0
 EQN  CONST_25  HAM   CAM  CAL  CAV  180.00   0.0  0
 EQN  CONST_26  CAV   CAS  NAQ  CAT  180.00   0.0  0
 EQN  CONST_27  CAS   NAQ  CAT  CAH  180.00   0.0  0
 EQN  CONST_28  CAS   NAQ  CAT  CAI    0.00   0.0  0
 EQN  CONST_29  HNAQ  NAQ  CAT  CAH    0.00   0.0  0
 EQN  CONST_30  CAT   NAQ  CAS  OAF    0.00   0.0  0
 EQN  Var_01    CAP   CAZ  CAW  CAM  167.41  30.0  1
 EQN  Var_02    CAO   CAY  CAX  CAN  163.91  30.0  1
 EQN  Var_03    CAW   CAZ  CAP  CAO   44.19  30.0  1
 EQN  Var_04    CAX   CAY  CAO  CAP   46.75  30.0  1
 EQN  Var_05    CAZ   CAP  CAO  CAY  -62.95  30.0  1
 EQN  Var_06    CAJ   CAU  CAR  OAE   -0.73  30.0  2
 EQN  Var_07    CAL   CAV  CAS  OAF  152.99  30.0  2
 EQN  Var_08    HAA   CAA  CAY  CAO  -59.59  30.0  3
 EQN  Var_09    HAB   CAB  CAY  CAO  172.45  30.0  3
 EQN  Var_10    HAC   CAC  CAZ  CAP  -59.21  30.0  3
 EQN  Var_11    HAD   CAD  CAZ  CAP  172.58  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
 EQN  plan-1  CAH   0.020
 EQN  plan-1  CAI   0.020
 EQN  plan-1  CAJ   0.020
 EQN  plan-1  CAK   0.020
 EQN  plan-1  NAQ   0.020
 EQN  plan-1  CAR   0.020
 EQN  plan-1  CAT   0.020
 EQN  plan-1  CAU   0.020
 EQN  plan-1  HAH   0.020
 EQN  plan-1  HAI   0.020
 EQN  plan-1  HAJ   0.020
 EQN  plan-1  HAK   0.020
 EQN  plan-2  CAL   0.020
 EQN  plan-2  CAM   0.020
 EQN  plan-2  CAN   0.020
 EQN  plan-2  CAV   0.020
 EQN  plan-2  CAW   0.020
 EQN  plan-2  CAX   0.020
 EQN  plan-2  CAY   0.020
 EQN  plan-2  CAZ   0.020
 EQN  plan-2  HAL   0.020
 EQN  plan-2  HAM   0.020
 EQN  plan-2  HAN   0.020
 EQN  plan-2  CAS   0.020
 EQN  plan-3  OAF   0.020
 EQN  plan-3  NAQ   0.020
 EQN  plan-3  CAT   0.020
 EQN  plan-3  CAV   0.020
 EQN  plan-3  HNAQ  0.020
 EQN  plan-3  CAS   0.020
 EQN  plan-4  OAE   0.020
 EQN  plan-4  OAG   0.020
 EQN  plan-4  CAR   0.020
 EQN  plan-4  CAU   0.020

