# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 04:43:19 2020
#   Inital geometry file: a 101 line input string
#   Ligand name: (4S)-4-(3-hydroxyphenyl)-7,7-dimethyl-2-thioxo-2,3,4,6,7,8-hexahydroquinazolin-5(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)CC(=O)C2=C(C1)NC(=S)N[C@H]2c3cccc(O)c3
#
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
 EGB  EGB  (4S)-4-(3-hydroxyphenyl)-7,7-dimethyl-2-thioxo-2,3,4,6,7,8-hexahydroquinazolin-5(1H)-one  ligand  39  21  .  2021-08-08  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EGB
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
 EGB  OAD   O  OH1   0  -0.632   5.2624  -0.9872  -0.5329
 EGB  CAR   C  CR6   0   0.375   4.1285  -0.4883  -0.0020
 EGB  CAI   C  CR16  0  -0.453   2.9575  -0.3433  -0.7436
 EGB  CAG   C  CR16  0  -0.349   4.1482  -0.1096   1.3374
 EGB  CAF   C  CR16  0  -0.227   2.9994   0.4066   1.9184
 EGB  CAH   C  CR16  0  -0.329   1.8314   0.5504   1.1844
 EGB  CAS   C  CR6   0   0.207   1.8128   0.1744  -0.1550
 EGB  CAT   C  CH1   0  -0.204   0.5530   0.3452  -0.9828
 EGB  CAQ   C  C     0  -0.125  -0.6008  -0.4310  -0.4169
 EGB  CAN   C  C     0   0.384  -0.6014  -1.8758  -0.5625
 EGB  OAC   O  O     0  -0.427   0.2782  -2.4449  -1.1894
 EGB  CAJ   C  CH2   0  -0.538  -1.7015  -2.6402   0.1307
 EGB  CAU   C  CT    0  -0.139  -3.0222  -1.8759   0.2548
 EGB  CAA   C  CH3   0  -0.644  -3.9786  -2.6591   1.1489
 EGB  CAB   C  CH3   0  -0.636  -3.6646  -1.6884  -1.1215
 EGB  CAK   C  CH2   0  -0.508  -2.7307  -0.5170   0.8980
 EGB  CAP   C  C     0   0.383  -1.6031   0.1978   0.2306
 EGB  NAL   N  NH1   0  -0.685  -1.6141   1.5646   0.3162
 EGB  CAO   C  C     0   0.356  -0.7679   2.3699  -0.3867
 EGB  SAE   S  S1    0  -0.381  -0.9790   4.0276  -0.3855
 EGB  NAM   N  NH1   0  -0.584   0.1868   1.7544  -1.0724
 EGB  HAD   H  HOH1  0   0.475   5.1249  -1.2255  -1.4565
 EGB  HAI   H  HCR6  0   0.267   2.9369  -0.6371  -1.7881
 EGB  HAG   H  HCR6  0   0.264   5.0562  -0.2196   1.9170
 EGB  HAF   H  HCR6  0   0.259   3.0198   0.6982   2.9605
 EGB  HAH   H  HCR6  0   0.252   0.9463   0.9542   1.6604
 EGB  HAT   H  HCH1  0   0.295   0.7602   0.0049  -2.0002
 EGB  HAM   H  HNH1  0   0.418   0.8067   2.3525  -1.5972
 EGB  HAJ1  H  HCH2  0   0.265  -1.8501  -3.5941  -0.3811
 EGB  HAJ2  H  HCH2  0   0.274  -1.3288  -2.8833   1.1344
 EGB  HAA1  H  HCH3  0   0.231  -3.5445  -2.8385   2.1343
 EGB  HAA2  H  HCH3  0   0.235  -4.9177  -2.1202   1.2882
 EGB  HAA3  H  HCH3  0   0.236  -4.2154  -3.6277   0.7054
 EGB  HAB1  H  HCH3  0   0.235  -3.8791  -2.6564  -1.5778
 EGB  HAB2  H  HCH3  0   0.233  -4.6106  -1.1501  -1.0356
 EGB  HAB3  H  HCH3  0   0.233  -3.0298  -1.1318  -1.8129
 EGB  HAK1  H  HCH2  0   0.274  -3.6267   0.1097   0.8847
 EGB  HAK2  H  HCH2  0   0.289  -2.4629  -0.6536   1.9527
 EGB  HAL   H  HNH1  0   0.424  -2.3776   2.0237   0.7893

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
 EGB  OAD  CAR   single    1.348  0.020  1.348
 EGB  CAR  CAI   aromatic  1.394  0.020  1.394
 EGB  CAR  CAG   aromatic  1.392  0.020  1.392
 EGB  CAI  CAS   aromatic  1.387  0.020  1.387
 EGB  CAG  CAF   aromatic  1.387  0.020  1.387
 EGB  CAF  CAH   aromatic  1.387  0.020  1.387
 EGB  CAH  CAS   aromatic  1.391  0.020  1.391
 EGB  CAS  CAT   single    1.517  0.020  1.517
 EGB  CAT  CAQ   single    1.501  0.020  1.501
 EGB  CAT  NAM   single    1.459  0.020  1.459
 EGB  CAQ  CAN   single    1.452  0.020  1.452
 EGB  CAQ  CAP   double    1.349  0.020  1.349
 EGB  CAN  OAC   double    1.221  0.020  1.221
 EGB  CAN  CAJ   single    1.508  0.020  1.508
 EGB  CAJ  CAU   single    1.531  0.020  1.531
 EGB  CAU  CAA   single    1.526  0.020  1.526
 EGB  CAU  CAB   single    1.530  0.020  1.530
 EGB  CAU  CAK   single    1.531  0.020  1.531
 EGB  CAK  CAP   single    1.493  0.020  1.493
 EGB  CAP  NAL   single    1.369  0.020  1.369
 EGB  NAL  CAO   single    1.363  0.020  1.363
 EGB  CAO  SAE   double    1.671  0.020  1.671
 EGB  CAO  NAM   single    1.327  0.020  1.327
 EGB  OAD  HAD   single    0.850  0.020  0.980
 EGB  CAI  HAI   single    0.930  0.020  1.080
 EGB  CAG  HAG   single    0.930  0.020  1.080
 EGB  CAF  HAF   single    0.930  0.020  1.080
 EGB  CAH  HAH   single    0.930  0.020  1.080
 EGB  CAT  HAT   single    0.970  0.020  1.090
 EGB  NAM  HAM   single    0.860  0.020  1.020
 EGB  CAJ  HAJ1  single    0.970  0.020  1.090
 EGB  CAJ  HAJ2  single    0.970  0.020  1.090
 EGB  CAA  HAA1  single    0.970  0.020  1.090
 EGB  CAA  HAA2  single    0.970  0.020  1.090
 EGB  CAA  HAA3  single    0.970  0.020  1.090
 EGB  CAB  HAB1  single    0.970  0.020  1.090
 EGB  CAB  HAB2  single    0.970  0.020  1.090
 EGB  CAB  HAB3  single    0.970  0.020  1.090
 EGB  CAK  HAK1  single    0.970  0.020  1.090
 EGB  CAK  HAK2  single    0.970  0.020  1.090
 EGB  NAL  HAL   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
 EGB  HAD   OAD  CAR   110.43  3.000
 EGB  CAG   CAR  CAI   119.71  3.000
 EGB  CAG   CAR  OAD   117.89  3.000
 EGB  CAI   CAR  OAD   122.40  3.000
 EGB  HAI   CAI  CAS   119.59  3.000
 EGB  HAI   CAI  CAR   119.99  3.000
 EGB  CAS   CAI  CAR   120.42  3.000
 EGB  HAG   CAG  CAF   120.54  3.000
 EGB  HAG   CAG  CAR   119.96  3.000
 EGB  CAF   CAG  CAR   119.51  3.000
 EGB  HAF   CAF  CAH   119.83  3.000
 EGB  HAF   CAF  CAG   119.21  3.000
 EGB  CAH   CAF  CAG   120.96  3.000
 EGB  HAH   CAH  CAS   120.86  3.000
 EGB  HAH   CAH  CAF   119.62  3.000
 EGB  CAS   CAH  CAF   119.52  3.000
 EGB  CAT   CAS  CAH   120.40  3.000
 EGB  CAT   CAS  CAI   119.72  3.000
 EGB  CAH   CAS  CAI   119.88  3.000
 EGB  HAT   CAT  NAM   106.94  3.000
 EGB  HAT   CAT  CAQ   109.62  3.000
 EGB  NAM   CAT  CAQ   109.24  3.000
 EGB  HAT   CAT  CAS   108.39  3.000
 EGB  NAM   CAT  CAS   110.53  3.000
 EGB  CAQ   CAT  CAS   111.98  3.000
 EGB  CAP   CAQ  CAN   120.78  3.000
 EGB  CAP   CAQ  CAT   120.73  3.000
 EGB  CAN   CAQ  CAT   118.48  3.000
 EGB  CAJ   CAN  OAC   121.68  3.000
 EGB  CAJ   CAN  CAQ   117.29  3.000
 EGB  OAC   CAN  CAQ   121.00  3.000
 EGB  HAJ2  CAJ  HAJ1  106.33  3.000
 EGB  HAJ2  CAJ  CAU   109.23  3.000
 EGB  HAJ1  CAJ  CAU   110.89  3.000
 EGB  HAJ2  CAJ  CAN   106.54  3.000
 EGB  HAJ1  CAJ  CAN   109.05  3.000
 EGB  CAU   CAJ  CAN   114.42  3.000
 EGB  CAK   CAU  CAB   110.42  3.000
 EGB  CAK   CAU  CAA   109.19  3.000
 EGB  CAB   CAU  CAA   109.07  3.000
 EGB  CAK   CAU  CAJ   108.23  3.000
 EGB  CAB   CAU  CAJ   110.51  3.000
 EGB  CAA   CAU  CAJ   109.39  3.000
 EGB  HAA3  CAA  HAA2  107.66  3.000
 EGB  HAA3  CAA  HAA1  107.89  3.000
 EGB  HAA2  CAA  HAA1  107.94  3.000
 EGB  HAA3  CAA  CAU   110.70  3.000
 EGB  HAA2  CAA  CAU   111.14  3.000
 EGB  HAA1  CAA  CAU   111.35  3.000
 EGB  HAB3  CAB  HAB2  107.60  3.000
 EGB  HAB3  CAB  HAB1  107.56  3.000
 EGB  HAB2  CAB  HAB1  107.46  3.000
 EGB  HAB3  CAB  CAU   112.83  3.000
 EGB  HAB2  CAB  CAU   110.69  3.000
 EGB  HAB1  CAB  CAU   110.48  3.000
 EGB  HAK2  CAK  HAK1  106.45  3.000
 EGB  HAK2  CAK  CAP   107.77  3.000
 EGB  HAK1  CAK  CAP   109.82  3.000
 EGB  HAK2  CAK  CAU   109.87  3.000
 EGB  HAK1  CAK  CAU   110.33  3.000
 EGB  CAP   CAK  CAU   112.39  3.000
 EGB  NAL   CAP  CAK   116.36  3.000
 EGB  NAL   CAP  CAQ   120.08  3.000
 EGB  CAK   CAP  CAQ   123.55  3.000
 EGB  HAL   NAL  CAO   116.28  3.000
 EGB  HAL   NAL  CAP   119.31  3.000
 EGB  CAO   NAL  CAP   123.53  3.000
 EGB  NAM   CAO  SAE   123.47  3.000
 EGB  NAM   CAO  NAL   116.04  3.000
 EGB  SAE   CAO  NAL   120.48  3.000
 EGB  HAM   NAM  CAO   115.85  3.000
 EGB  HAM   NAM  CAT   116.77  3.000
 EGB  CAO   NAM  CAT   126.66  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
 EGB  CONST_01  CAH   CAS  CAI  CAR     0.00   0.0  0
 EGB  CONST_02  CAH   CAF  CAG  CAR     0.00   0.0  0
 EGB  CONST_03  CAF   CAG  CAR  CAI     0.00   0.0  0
 EGB  CONST_04  CAF   CAH  CAS  CAI     0.00   0.0  0
 EGB  CONST_05  CAS   CAI  CAR  CAG     0.00   0.0  0
 EGB  CONST_06  CAS   CAH  CAF  CAG     0.00   0.0  0
 EGB  CONST_07  CAT   CAS  CAI  CAR   180.00   0.0  0
 EGB  CONST_08  CAT   CAS  CAH  CAF   180.00   0.0  0
 EGB  CONST_09  NAL   CAO  NAM  CAT     0.00   0.0  0
 EGB  CONST_10  NAM   CAO  NAL  CAP     0.00   0.0  0
 EGB  CONST_11  CAS   CAI  CAR  OAD   180.00   0.0  0
 EGB  CONST_12  CAF   CAG  CAR  OAD   180.00   0.0  0
 EGB  CONST_13  SAE   CAO  NAM  CAT   180.00   0.0  0
 EGB  CONST_14  SAE   CAO  NAL  CAP   180.00   0.0  0
 EGB  CONST_15  HAF   CAF  CAG  CAR   180.00   0.0  0
 EGB  CONST_16  HAG   CAG  CAR  CAI   180.00   0.0  0
 EGB  CONST_17  HAH   CAH  CAS  CAI   180.00   0.0  0
 EGB  CONST_18  HAI   CAI  CAR  CAG   180.00   0.0  0
 EGB  CONST_19  HAM   NAM  CAO  NAL   180.00   0.0  0
 EGB  CONST_20  HAL   NAL  CAO  NAM   180.00   0.0  0
 EGB  Var_01    CAJ   CAN  CAQ  CAT   174.19  30.0  1
 EGB  Var_02    CAK   CAP  CAQ  CAT  -175.66  30.0  1
 EGB  Var_03    CAU   CAJ  CAN  CAQ    30.94  30.0  1
 EGB  Var_04    CAU   CAK  CAP  CAQ   -27.34  30.0  1
 EGB  Var_05    CAO   NAL  CAP  CAQ    10.08  30.0  1
 EGB  Var_06    CAK   CAU  CAJ  CAN   -52.64  30.0  1
 EGB  Var_07    CAP   CAK  CAU  CAJ    49.70  30.0  1
 EGB  Var_08    HAA1  CAA  CAU  CAJ    57.44  30.0  3
 EGB  Var_09    HAB1  CAB  CAU  CAJ    60.67  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
 EGB  chir_01  CAT  CAS  CAQ  NAM  negativ

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
 EGB  plan-1  OAD  0.020
 EGB  plan-1  CAR  0.020
 EGB  plan-1  CAI  0.020
 EGB  plan-1  CAG  0.020
 EGB  plan-1  CAF  0.020
 EGB  plan-1  CAH  0.020
 EGB  plan-1  CAS  0.020
 EGB  plan-1  CAT  0.020
 EGB  plan-1  HAI  0.020
 EGB  plan-1  HAG  0.020
 EGB  plan-1  HAF  0.020
 EGB  plan-1  HAH  0.020
 EGB  plan-2  CAQ  0.020
 EGB  plan-2  CAN  0.020
 EGB  plan-2  OAC  0.020
 EGB  plan-2  CAJ  0.020
 EGB  plan-3  CAT  0.020
 EGB  plan-3  CAP  0.020
 EGB  plan-3  NAL  0.020
 EGB  plan-3  CAO  0.020
 EGB  plan-3  SAE  0.020
 EGB  plan-3  NAM  0.020
 EGB  plan-3  HAM  0.020
 EGB  plan-3  HAL  0.020

