# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 14:05:02 2020
#   Inital geometry file: a 120 line input string
#   Ligand name: 1-(3-amino-2-methylbenzyl)-4-hexylpyridin-2(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCC1=CC(=O)N(Cc2cccc(N)c2C)C=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
 AEW  AEW  1-(3-amino-2-methylbenzyl)-4-hexylpyridin-2(1H)-one  ligand  48  22  .  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_AEW
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
 AEW  CAV   C  CH3   0  -0.663   9.1444  -0.7635  -0.0371
 AEW  CAU   C  CH2   0  -0.419   8.0310   0.2741   0.0005
 AEW  CAT   C  CH2   0  -0.408   6.6402  -0.3468  -0.0600
 AEW  CAS   C  CH2   0  -0.417   5.5231   0.6874  -0.0096
 AEW  CAR   C  CH2   0  -0.414   4.1310   0.0727  -0.0830
 AEW  CAQ   C  CH2   0  -0.509   3.0292   1.1302   0.0288
 AEW  CAM   C  CR6   0   0.256   1.6599   0.5315  -0.0883
 AEW  CAH   C  CR16  0  -0.517   0.9798   0.0975   1.0118
 AEW  CAC   C  CR6   0   0.566  -0.3190  -0.5071   0.9354
 AEW  OAA   O  O     0  -0.517  -0.9662  -0.9111   1.8999
 AEW  CAN   C  CR16  0  -0.441   1.0630   0.3738  -1.3656
 AEW  CAI   C  CR16  0   0.056  -0.1693  -0.1834  -1.4484
 AEW  NAD   N  NR6   0  -0.520  -0.8436  -0.6089  -0.3510
 AEW  CAE   C  CH2   0  -0.374  -2.1816  -1.1558  -0.5011
 AEW  CAF   C  CR6   0   0.066  -3.2839  -0.1620  -0.1999
 AEW  CAG   C  CR6   0   0.014  -4.6103  -0.6054  -0.1926
 AEW  CAB   C  CH3   0  -0.766  -4.9906  -2.0330  -0.4730
 AEW  CAJ   C  CR16  0  -0.325  -2.9877   1.1755   0.0507
 AEW  CAO   C  CR16  0  -0.254  -4.0109   2.0727   0.3200
 AEW  CAP   C  CR16  0  -0.333  -5.3272   1.6519   0.3380
 AEW  CAK   C  CR6   0   0.267  -5.6414   0.3134   0.0824
 AEW  NAL   N  NH2   0  -0.857  -6.9538  -0.1138   0.1578
 AEW  HAV1  H  HCH3  0   0.216   9.0687  -1.4515   0.8068
 AEW  HAV2  H  HCH3  0   0.216   9.0977  -1.3581  -0.9516
 AEW  HAV3  H  HCH3  0   0.226  10.1297  -0.2976   0.0031
 AEW  HAU1  H  HCH2  0   0.211   8.1181   0.8747   0.9115
 AEW  HAU2  H  HCH2  0   0.211   8.1506   0.9727  -0.8336
 AEW  HAT1  H  HCH2  0   0.208   6.5483  -0.9412  -0.9761
 AEW  HAT2  H  HCH2  0   0.208   6.5209  -1.0513   0.7707
 AEW  HAS1  H  HCH2  0   0.212   5.6119   1.2731   0.9122
 AEW  HAS2  H  HCH2  0   0.213   5.6475   1.3984  -0.8334
 AEW  HAR1  H  HCH2  0   0.225   4.0223  -0.4776  -1.0232
 AEW  HAR2  H  HCH2  0   0.225   4.0060  -0.6600   0.7205
 AEW  HAQ1  H  HCH2  0   0.247   3.1249   1.6460   0.9872
 AEW  HAQ2  H  HCH2  0   0.246   3.1681   1.8795  -0.7547
 AEW  HAH   H  HCR6  0   0.258   1.4044   0.2090   2.0019
 AEW  HAN   H  HCR6  0   0.267   1.5638   0.6982  -2.2663
 AEW  HAI   H  HCR6  0   0.306  -0.6755  -0.3157  -2.3942
 AEW  HAE1  H  HCH2  0   0.281  -2.2734  -1.5194  -1.5251
 AEW  HAE2  H  HCH2  0   0.280  -2.2637  -2.0259   0.1489
 AEW  HAJ   H  HCR6  0   0.232  -1.9661   1.5309   0.0403
 AEW  HAB1  H  HCH3  0   0.250  -5.5562  -2.4625   0.3575
 AEW  HAB2  H  HCH3  0   0.246  -5.6272  -2.1085  -1.3592
 AEW  HAB3  H  HCH3  0   0.264  -4.1361  -2.6798  -0.6499
 AEW  HAO   H  HCR6  0   0.248  -3.7784   3.1122   0.5145
 AEW  HAP   H  HCR6  0   0.251  -6.1239   2.3576   0.5438
 AEW  HAL1  H  HNH2  0   0.381  -7.2064  -0.8876  -0.4362
 AEW  HAL2  H  HNH2  0   0.378  -7.6418   0.6206   0.0970

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
 AEW  CAV  CAU   single    1.522  0.020  1.522
 AEW  CAU  CAT   single    1.524  0.020  1.524
 AEW  CAT  CAS   single    1.523  0.020  1.523
 AEW  CAS  CAR   single    1.523  0.020  1.523
 AEW  CAR  CAQ   single    1.531  0.020  1.531
 AEW  CAQ  CAM   single    1.499  0.020  1.499
 AEW  CAM  CAH   double    1.364  0.020  1.364
 AEW  CAM  CAN   single    1.419  0.020  1.419
 AEW  CAH  CAC   single    1.435  0.020  1.435
 AEW  CAC  OAA   double    1.230  0.020  1.230
 AEW  CAC  NAD   single    1.393  0.020  1.393
 AEW  CAN  CAI   double    1.355  0.020  1.355
 AEW  CAI  NAD   single    1.356  0.020  1.356
 AEW  NAD  CAE   single    1.453  0.020  1.453
 AEW  CAE  CAF   single    1.514  0.020  1.514
 AEW  CAF  CAG   aromatic  1.399  0.020  1.399
 AEW  CAF  CAJ   aromatic  1.393  0.020  1.393
 AEW  CAG  CAB   single    1.504  0.020  1.504
 AEW  CAG  CAK   aromatic  1.408  0.020  1.408
 AEW  CAJ  CAO   aromatic  1.387  0.020  1.387
 AEW  CAO  CAP   aromatic  1.382  0.020  1.382
 AEW  CAP  CAK   aromatic  1.398  0.020  1.398
 AEW  CAK  NAL   single    1.382  0.020  1.382
 AEW  CAV  HAV1  single    0.970  0.020  1.090
 AEW  CAV  HAV2  single    0.970  0.020  1.090
 AEW  CAV  HAV3  single    0.970  0.020  1.090
 AEW  CAU  HAU1  single    0.970  0.020  1.090
 AEW  CAU  HAU2  single    0.970  0.020  1.090
 AEW  CAT  HAT1  single    0.970  0.020  1.090
 AEW  CAT  HAT2  single    0.970  0.020  1.090
 AEW  CAS  HAS1  single    0.970  0.020  1.090
 AEW  CAS  HAS2  single    0.970  0.020  1.090
 AEW  CAR  HAR1  single    0.970  0.020  1.090
 AEW  CAR  HAR2  single    0.970  0.020  1.090
 AEW  CAQ  HAQ1  single    0.970  0.020  1.090
 AEW  CAQ  HAQ2  single    0.970  0.020  1.090
 AEW  CAH  HAH   single    0.930  0.020  1.080
 AEW  CAN  HAN   single    0.930  0.020  1.080
 AEW  CAI  HAI   single    0.930  0.020  1.080
 AEW  CAE  HAE1  single    0.970  0.020  1.090
 AEW  CAE  HAE2  single    0.970  0.020  1.090
 AEW  CAJ  HAJ   single    0.930  0.020  1.080
 AEW  CAB  HAB1  single    0.970  0.020  1.090
 AEW  CAB  HAB2  single    0.970  0.020  1.090
 AEW  CAB  HAB3  single    0.970  0.020  1.090
 AEW  CAO  HAO   single    0.930  0.020  1.080
 AEW  CAP  HAP   single    0.930  0.020  1.080
 AEW  NAL  HAL1  single    0.890  0.020  1.040
 AEW  NAL  HAL2  single    0.890  0.020  1.040

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
 AEW  HAV3  CAV  HAV2  107.59  3.000
 AEW  HAV3  CAV  HAV1  107.66  3.000
 AEW  HAV2  CAV  HAV1  107.54  3.000
 AEW  HAV3  CAV  CAU   111.63  3.000
 AEW  HAV2  CAV  CAU   111.14  3.000
 AEW  HAV1  CAV  CAU   111.09  3.000
 AEW  HAU2  CAU  HAU1  105.98  3.000
 AEW  HAU2  CAU  CAT   109.24  3.000
 AEW  HAU1  CAU  CAT   109.21  3.000
 AEW  HAU2  CAU  CAV   109.65  3.000
 AEW  HAU1  CAU  CAV   109.66  3.000
 AEW  CAT   CAU  CAV   112.87  3.000
 AEW  HAT2  CAT  HAT1  106.02  3.000
 AEW  HAT2  CAT  CAS   109.37  3.000
 AEW  HAT1  CAT  CAS   109.54  3.000
 AEW  HAT2  CAT  CAU   109.34  3.000
 AEW  HAT1  CAT  CAU   109.30  3.000
 AEW  CAS   CAT  CAU   113.04  3.000
 AEW  HAS2  CAS  HAS1  106.05  3.000
 AEW  HAS2  CAS  CAR   109.24  3.000
 AEW  HAS1  CAS  CAR   109.29  3.000
 AEW  HAS2  CAS  CAT   109.42  3.000
 AEW  HAS1  CAS  CAT   109.35  3.000
 AEW  CAR   CAS  CAT   113.24  3.000
 AEW  HAR2  CAR  HAR1  106.42  3.000
 AEW  HAR2  CAR  CAQ   109.06  3.000
 AEW  HAR1  CAR  CAQ   109.78  3.000
 AEW  HAR2  CAR  CAS   109.82  3.000
 AEW  HAR1  CAR  CAS   109.57  3.000
 AEW  CAQ   CAR  CAS   112.04  3.000
 AEW  HAQ2  CAQ  HAQ1  107.10  3.000
 AEW  HAQ2  CAQ  CAM   109.50  3.000
 AEW  HAQ1  CAQ  CAM   109.69  3.000
 AEW  HAQ2  CAQ  CAR   109.26  3.000
 AEW  HAQ1  CAQ  CAR   109.09  3.000
 AEW  CAM   CAQ  CAR   112.07  3.000
 AEW  CAN   CAM  CAH   118.74  3.000
 AEW  CAN   CAM  CAQ   119.93  3.000
 AEW  CAH   CAM  CAQ   121.30  3.000
 AEW  HAH   CAH  CAC   116.55  3.000
 AEW  HAH   CAH  CAM   120.59  3.000
 AEW  CAC   CAH  CAM   122.86  3.000
 AEW  NAD   CAC  OAA   120.14  3.000
 AEW  NAD   CAC  CAH   114.89  3.000
 AEW  OAA   CAC  CAH   124.97  3.000
 AEW  HAN   CAN  CAI   119.61  3.000
 AEW  HAN   CAN  CAM   121.48  3.000
 AEW  CAI   CAN  CAM   118.91  3.000
 AEW  HAI   CAI  NAD   115.89  3.000
 AEW  HAI   CAI  CAN   121.99  3.000
 AEW  NAD   CAI  CAN   122.12  3.000
 AEW  CAE   NAD  CAI   119.49  3.000
 AEW  CAE   NAD  CAC   118.01  3.000
 AEW  CAI   NAD  CAC   122.48  3.000
 AEW  HAE2  CAE  HAE1  106.72  3.000
 AEW  HAE2  CAE  CAF   110.53  3.000
 AEW  HAE1  CAE  CAF   110.14  3.000
 AEW  HAE2  CAE  NAD   107.97  3.000
 AEW  HAE1  CAE  NAD   107.45  3.000
 AEW  CAF   CAE  NAD   113.74  3.000
 AEW  CAJ   CAF  CAG   120.35  3.000
 AEW  CAJ   CAF  CAE   120.75  3.000
 AEW  CAG   CAF  CAE   118.90  3.000
 AEW  CAK   CAG  CAB   118.07  3.000
 AEW  CAK   CAG  CAF   119.25  3.000
 AEW  CAB   CAG  CAF   122.68  3.000
 AEW  HAB3  CAB  HAB2  106.55  3.000
 AEW  HAB3  CAB  HAB1  107.27  3.000
 AEW  HAB2  CAB  HAB1  106.70  3.000
 AEW  HAB3  CAB  CAG   113.37  3.000
 AEW  HAB2  CAB  CAG   111.33  3.000
 AEW  HAB1  CAB  CAG   111.25  3.000
 AEW  HAJ   CAJ  CAO   119.07  3.000
 AEW  HAJ   CAJ  CAF   120.98  3.000
 AEW  CAO   CAJ  CAF   119.95  3.000
 AEW  HAO   CAO  CAP   119.64  3.000
 AEW  HAO   CAO  CAJ   119.83  3.000
 AEW  CAP   CAO  CAJ   120.53  3.000
 AEW  HAP   CAP  CAK   119.52  3.000
 AEW  HAP   CAP  CAO   120.28  3.000
 AEW  CAK   CAP  CAO   120.20  3.000
 AEW  NAL   CAK  CAP   119.95  3.000
 AEW  NAL   CAK  CAG   120.28  3.000
 AEW  CAP   CAK  CAG   119.71  3.000
 AEW  HAL2  NAL  HAL1  110.66  3.000
 AEW  HAL2  NAL  CAK   114.80  3.000
 AEW  HAL1  NAL  CAK   116.31  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
 AEW  CONST_01  CAP   CAK  CAG  CAF     0.00   0.0  0
 AEW  CONST_02  CAP   CAO  CAJ  CAF     0.00   0.0  0
 AEW  CONST_03  CAO   CAJ  CAF  CAG     0.00   0.0  0
 AEW  CONST_04  CAO   CAP  CAK  CAG     0.00   0.0  0
 AEW  CONST_05  CAK   CAG  CAF  CAJ     0.00   0.0  0
 AEW  CONST_06  CAK   CAP  CAO  CAJ     0.00   0.0  0
 AEW  CONST_07  CAI   NAD  CAC  CAH     0.00   0.0  0
 AEW  CONST_08  CAK   CAG  CAF  CAE   180.00   0.0  0
 AEW  CONST_09  CAO   CAJ  CAF  CAE   180.00   0.0  0
 AEW  CONST_10  NAL   CAK  CAG  CAF   180.00   0.0  0
 AEW  CONST_11  CAJ   CAF  CAG  CAB   180.00   0.0  0
 AEW  CONST_12  CAP   CAK  CAG  CAB   180.00   0.0  0
 AEW  CONST_13  NAL   CAK  CAP  CAO   180.00   0.0  0
 AEW  CONST_14  CAE   NAD  CAC  CAH   180.00   0.0  0
 AEW  CONST_15  CAI   NAD  CAC  OAA   180.00   0.0  0
 AEW  CONST_16  HAO   CAO  CAJ  CAF   180.00   0.0  0
 AEW  CONST_17  HAJ   CAJ  CAF  CAG   180.00   0.0  0
 AEW  CONST_18  HAP   CAP  CAK  CAG   180.00   0.0  0
 AEW  CONST_19  CAE   NAD  CAC  OAA     0.00   0.0  0
 AEW  Var_01    CAF   CAE  NAD  CAC    79.55  30.0  3
 AEW  Var_02    CAG   CAF  CAE  NAD  -174.29  30.0  2
 AEW  Var_03    CAH   CAM  CAQ  CAR    90.19  30.0  3
 AEW  Var_04    HAB1  CAB  CAG  CAF   122.70  30.0  2
 AEW  Var_05    CAM   CAQ  CAR  CAS   178.14  30.0  3
 AEW  Var_06    CAS   CAT  CAU  CAV   179.47  30.0  3
 AEW  Var_07    CAR   CAS  CAT  CAU   179.45  30.0  3
 AEW  Var_08    CAQ   CAR  CAS  CAT   177.61  30.0  3
 AEW  Var_09    HAV1  CAV  CAU  CAT   -60.05  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
 AEW  plan-1  CAQ   0.020
 AEW  plan-1  CAM   0.020
 AEW  plan-1  CAH   0.020
 AEW  plan-1  CAC   0.020
 AEW  plan-1  OAA   0.020
 AEW  plan-1  CAN   0.020
 AEW  plan-1  CAI   0.020
 AEW  plan-1  NAD   0.020
 AEW  plan-1  CAE   0.020
 AEW  plan-1  HAH   0.020
 AEW  plan-1  HAN   0.020
 AEW  plan-1  HAI   0.020
 AEW  plan-2  CAE   0.020
 AEW  plan-2  CAF   0.020
 AEW  plan-2  CAG   0.020
 AEW  plan-2  CAB   0.020
 AEW  plan-2  CAJ   0.020
 AEW  plan-2  CAO   0.020
 AEW  plan-2  CAP   0.020
 AEW  plan-2  CAK   0.020
 AEW  plan-2  NAL   0.020
 AEW  plan-2  HAJ   0.020
 AEW  plan-2  HAO   0.020
 AEW  plan-2  HAP   0.020
 AEW  plan-3  CAK   0.020
 AEW  plan-3  NAL   0.020
 AEW  plan-3  HAL1  0.020
 AEW  plan-3  HAL2  0.020

