# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 15:20:16 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: 8-methyl-2-(4-methylphenyl)-3H-quinazolin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1)C2=Nc3c(C)cccc3C(=O)N2
#
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
 M3W  M3W  8-methyl-2-(4-methylphenyl)-3H-quinazolin-4-one  ligand  33  19  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_M3W
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
 M3W  CAD   C  CR16  0  -0.258  -2.2870  -1.1330  -0.3505
 M3W  CAC   C  CR16  0  -0.282  -3.6545  -1.3385  -0.3552
 M3W  CAB   C  CR6   0   0.099  -4.5408  -0.3128  -0.0264
 M3W  CAA   C  CH3   0  -0.722  -6.0206  -0.5490  -0.0037
 M3W  CAG   C  CR16  0  -0.281  -4.0077   0.9302   0.3060
 M3W  CAF   C  CR16  0  -0.284  -2.6392   1.1465   0.3065
 M3W  CAE   C  CR6   0  -0.001  -1.7596   0.1170  -0.0254
 M3W  CAH   C  CR6   0   0.495  -0.2987   0.3014  -0.0401
 M3W  NAI   N  N     0  -0.459   0.4743  -0.7204   0.0797
 M3W  CAJ   C  CR66  0   0.222   1.8308  -0.5257   0.0491
 M3W  CAO   C  CR6   0   0.030   2.6683  -1.6572   0.1609
 M3W  CAP   C  CH3   0  -0.714   2.0741  -3.0237   0.3125
 M3W  CAN   C  CR16  0  -0.290   4.0356  -1.4616   0.1310
 M3W  CAM   C  CR16  0  -0.251   4.6004  -0.1881  -0.0015
 M3W  CAL   C  CR16  0  -0.300   3.7879   0.9168  -0.1082
 M3W  CAK   C  CR66  0  -0.097   2.4008   0.7505  -0.0841
 M3W  CAQ   C  CR6   0   0.536   1.5172   1.9015  -0.2139
 M3W  OAR   O  O     0  -0.454   1.8752   3.0585  -0.3451
 M3W  NAS   N  NR16  0  -0.727   0.1804   1.5707  -0.1918
 M3W  HAD   H  HCR6  0   0.261  -1.6177  -1.9417  -0.6113
 M3W  HAC   H  HCR6  0   0.256  -4.0418  -2.3130  -0.6273
 M3W  HAA1  H  HCH3  0   0.255  -6.3448  -0.8616   0.9911
 M3W  HAA2  H  HCH3  0   0.249  -6.5743   0.3547  -0.2557
 M3W  HAA3  H  HCH3  0   0.248  -6.3110  -1.3343  -0.7004
 M3W  HAG   H  HCR6  0   0.258  -4.6697   1.7456   0.5715
 M3W  HAF   H  HCR6  0   0.258  -2.2776   2.1254   0.5959
 M3W  HAS   H  HNR6  0   0.430  -0.4683   2.3342  -0.3332
 M3W  HAP1  H  HCH3  0   0.246   1.4001  -3.2610  -0.5111
 M3W  HAP2  H  HCH3  0   0.242   2.8528  -3.7837   0.3459
 M3W  HAP3  H  HCH3  0   0.245   1.4872  -3.0996   1.2287
 M3W  HAN   H  HCR6  0   0.259   4.6912  -2.3201   0.2124
 M3W  HAM   H  HCR6  0   0.263   5.6764  -0.0784  -0.0192
 M3W  HAL   H  HCR6  0   0.265   4.2098   1.9074  -0.2135

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
 M3W  CAD  CAC   aromatic  1.383  0.020  1.383
 M3W  CAD  CAE   aromatic  1.395  0.020  1.395
 M3W  CAC  CAB   aromatic  1.395  0.020  1.395
 M3W  CAB  CAA   single    1.499  0.020  1.499
 M3W  CAB  CAG   aromatic  1.393  0.020  1.393
 M3W  CAG  CAF   aromatic  1.385  0.020  1.385
 M3W  CAF  CAE   aromatic  1.394  0.020  1.394
 M3W  CAE  CAH   single    1.473  0.020  1.473
 M3W  CAH  NAI   double    1.287  0.020  1.287
 M3W  CAH  NAS   single    1.365  0.020  1.365
 M3W  NAI  CAJ   single    1.371  0.020  1.371
 M3W  CAJ  CAO   aromatic  1.412  0.020  1.412
 M3W  CAJ  CAK   aromatic  1.404  0.020  1.404
 M3W  CAO  CAP   single    1.498  0.020  1.498
 M3W  CAO  CAN   aromatic  1.381  0.020  1.381
 M3W  CAN  CAM   aromatic  1.399  0.020  1.399
 M3W  CAM  CAL   aromatic  1.376  0.020  1.376
 M3W  CAL  CAK   aromatic  1.397  0.020  1.397
 M3W  CAK  CAQ   single    1.457  0.020  1.457
 M3W  CAQ  OAR   double    1.218  0.020  1.218
 M3W  CAQ  NAS   single    1.377  0.020  1.377
 M3W  CAD  HAD   single    0.930  0.020  1.080
 M3W  CAC  HAC   single    0.930  0.020  1.080
 M3W  CAA  HAA1  single    0.970  0.020  1.090
 M3W  CAA  HAA2  single    0.970  0.020  1.090
 M3W  CAA  HAA3  single    0.970  0.020  1.090
 M3W  CAG  HAG   single    0.930  0.020  1.080
 M3W  CAF  HAF   single    0.930  0.020  1.080
 M3W  NAS  HAS   single    0.860  0.020  1.020
 M3W  CAP  HAP1  single    0.970  0.020  1.090
 M3W  CAP  HAP2  single    0.970  0.020  1.090
 M3W  CAP  HAP3  single    0.970  0.020  1.090
 M3W  CAN  HAN   single    0.930  0.020  1.080
 M3W  CAM  HAM   single    0.930  0.020  1.080
 M3W  CAL  HAL   single    0.930  0.020  1.080

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
 M3W  HAD   CAD  CAE   119.49  3.000
 M3W  HAD   CAD  CAC   120.00  3.000
 M3W  CAE   CAD  CAC   120.51  3.000
 M3W  HAC   CAC  CAB   119.58  3.000
 M3W  HAC   CAC  CAD   119.21  3.000
 M3W  CAB   CAC  CAD   121.21  3.000
 M3W  CAG   CAB  CAA   121.00  3.000
 M3W  CAG   CAB  CAC   117.99  3.000
 M3W  CAA   CAB  CAC   121.00  3.000
 M3W  HAA3  CAA  HAA2  108.33  3.000
 M3W  HAA3  CAA  HAA1  107.29  3.000
 M3W  HAA2  CAA  HAA1  107.30  3.000
 M3W  HAA3  CAA  CAB   111.54  3.000
 M3W  HAA2  CAA  CAB   111.57  3.000
 M3W  HAA1  CAA  CAB   110.61  3.000
 M3W  HAG   CAG  CAF   119.08  3.000
 M3W  HAG   CAG  CAB   119.75  3.000
 M3W  CAF   CAG  CAB   121.17  3.000
 M3W  HAF   CAF  CAE   121.36  3.000
 M3W  HAF   CAF  CAG   118.11  3.000
 M3W  CAE   CAF  CAG   120.52  3.000
 M3W  CAH   CAE  CAF   122.40  3.000
 M3W  CAH   CAE  CAD   119.00  3.000
 M3W  CAF   CAE  CAD   118.60  3.000
 M3W  NAS   CAH  NAI   122.54  3.000
 M3W  NAS   CAH  CAE   117.75  3.000
 M3W  NAI   CAH  CAE   119.71  3.000
 M3W  CAJ   NAI  CAH   118.66  3.000
 M3W  CAK   CAJ  CAO   119.67  3.000
 M3W  CAK   CAJ  NAI   122.20  3.000
 M3W  CAO   CAJ  NAI   118.12  3.000
 M3W  CAN   CAO  CAP   121.61  3.000
 M3W  CAN   CAO  CAJ   118.15  3.000
 M3W  CAP   CAO  CAJ   120.25  3.000
 M3W  HAP3  CAP  HAP2  108.09  3.000
 M3W  HAP3  CAP  HAP1  106.66  3.000
 M3W  HAP2  CAP  HAP1  108.26  3.000
 M3W  HAP3  CAP  CAO   111.22  3.000
 M3W  HAP2  CAP  CAO   110.87  3.000
 M3W  HAP1  CAP  CAO   111.56  3.000
 M3W  HAN   CAN  CAM   118.95  3.000
 M3W  HAN   CAN  CAO   119.02  3.000
 M3W  CAM   CAN  CAO   122.03  3.000
 M3W  HAM   CAM  CAL   120.32  3.000
 M3W  HAM   CAM  CAN   119.69  3.000
 M3W  CAL   CAM  CAN   119.99  3.000
 M3W  HAL   CAL  CAK   119.86  3.000
 M3W  HAL   CAL  CAM   120.84  3.000
 M3W  CAK   CAL  CAM   119.30  3.000
 M3W  CAQ   CAK  CAL   120.43  3.000
 M3W  CAQ   CAK  CAJ   118.71  3.000
 M3W  CAL   CAK  CAJ   120.86  3.000
 M3W  NAS   CAQ  OAR   121.00  3.000
 M3W  NAS   CAQ  CAK   113.42  3.000
 M3W  OAR   CAQ  CAK   125.57  3.000
 M3W  HAS   NAS  CAQ   116.03  3.000
 M3W  HAS   NAS  CAH   119.48  3.000
 M3W  CAQ   NAS  CAH   124.45  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
 M3W  CONST_01  CAG   CAB  CAC  CAD    0.00   0.0  0
 M3W  CONST_02  CAG   CAF  CAE  CAD    0.00   0.0  0
 M3W  CONST_03  CAF   CAE  CAD  CAC    0.00   0.0  0
 M3W  CONST_04  CAF   CAG  CAB  CAC    0.00   0.0  0
 M3W  CONST_05  CAE   CAD  CAC  CAB    0.00   0.0  0
 M3W  CONST_06  CAE   CAF  CAG  CAB    0.00   0.0  0
 M3W  CONST_07  CAM   CAN  CAO  CAJ    0.00   0.0  0
 M3W  CONST_08  CAM   CAL  CAK  CAJ    0.00   0.0  0
 M3W  CONST_09  CAL   CAK  CAJ  CAO    0.00   0.0  0
 M3W  CONST_10  CAL   CAM  CAN  CAO    0.00   0.0  0
 M3W  CONST_11  CAK   CAJ  CAO  CAN    0.00   0.0  0
 M3W  CONST_12  CAK   CAL  CAM  CAN    0.00   0.0  0
 M3W  CONST_13  CAH   CAE  CAD  CAC  180.00   0.0  0
 M3W  CONST_14  CAH   CAE  CAF  CAG  180.00   0.0  0
 M3W  CONST_15  CAJ   NAI  CAH  CAE  180.00   0.0  0
 M3W  CONST_16  CAQ   NAS  CAH  CAE  180.00   0.0  0
 M3W  CONST_17  CAK   CAQ  NAS  CAH    0.00   0.0  0
 M3W  CONST_18  CAQ   NAS  CAH  NAI    0.00   0.0  0
 M3W  CONST_19  NAS   CAH  NAI  CAJ    0.00   0.0  0
 M3W  CONST_20  CAA   CAB  CAC  CAD  180.00   0.0  0
 M3W  CONST_21  CAF   CAG  CAB  CAA  180.00   0.0  0
 M3W  CONST_22  CAP   CAO  CAJ  NAI    0.00   0.0  0
 M3W  CONST_23  CAK   CAJ  CAO  CAP  180.00   0.0  0
 M3W  CONST_24  CAM   CAN  CAO  CAP  180.00   0.0  0
 M3W  CONST_25  OAR   CAQ  NAS  CAH  180.00   0.0  0
 M3W  CONST_26  HAF   CAF  CAE  CAD  180.00   0.0  0
 M3W  CONST_27  HAG   CAG  CAB  CAC  180.00   0.0  0
 M3W  CONST_28  HAD   CAD  CAC  CAB  180.00   0.0  0
 M3W  CONST_29  HAC   CAC  CAB  CAG  180.00   0.0  0
 M3W  CONST_30  HAN   CAN  CAO  CAJ  180.00   0.0  0
 M3W  CONST_31  HAL   CAL  CAK  CAJ  180.00   0.0  0
 M3W  CONST_32  HAM   CAM  CAN  CAO  180.00   0.0  0
 M3W  CONST_33  HAS   NAS  CAH  CAE    0.00   0.0  0
 M3W  Var_01    NAI   CAH  CAE  CAD  -22.27  30.0  2
 M3W  Var_02    HAA1  CAA  CAB  CAC   90.82  30.0  2
 M3W  Var_03    HAP1  CAP  CAO  CAJ   57.04  30.0  2

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
 M3W  plan-1  CAD  0.020
 M3W  plan-1  CAC  0.020
 M3W  plan-1  CAB  0.020
 M3W  plan-1  CAA  0.020
 M3W  plan-1  CAG  0.020
 M3W  plan-1  CAF  0.020
 M3W  plan-1  CAE  0.020
 M3W  plan-1  CAH  0.020
 M3W  plan-1  HAD  0.020
 M3W  plan-1  HAC  0.020
 M3W  plan-1  HAG  0.020
 M3W  plan-1  HAF  0.020
 M3W  plan-2  CAE  0.020
 M3W  plan-2  CAH  0.020
 M3W  plan-2  NAI  0.020
 M3W  plan-2  CAJ  0.020
 M3W  plan-2  CAO  0.020
 M3W  plan-2  CAP  0.020
 M3W  plan-2  CAN  0.020
 M3W  plan-2  CAM  0.020
 M3W  plan-2  CAL  0.020
 M3W  plan-2  CAK  0.020
 M3W  plan-2  CAQ  0.020
 M3W  plan-2  OAR  0.020
 M3W  plan-2  NAS  0.020
 M3W  plan-2  HAS  0.020
 M3W  plan-2  HAN  0.020
 M3W  plan-2  HAM  0.020
 M3W  plan-2  HAL  0.020

