# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 03:42:11 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: 2-methylquinazolin-4(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=Nc2ccccc2C(=O)N1
#
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
 MEW  MEW  2-methylquinazolin-4(3H)-one  ligand  20  12  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MEW
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
 MEW  CAN  C  CH3   0  -0.749   3.2935  -1.2600  -0.0146
 MEW  CAT  C  CR6   0   0.447   1.9176  -0.6879  -0.0105
 MEW  NAO  N  N     0  -0.470   0.8807  -1.4462  -0.0488
 MEW  CAV  C  CR66  0   0.253  -0.3570  -0.8436  -0.0419
 MEW  CAK  C  CR16  0  -0.320  -1.4995  -1.6552  -0.0803
 MEW  CAG  C  CR16  0  -0.237  -2.7546  -1.0868  -0.0746
 MEW  CAH  C  CR16  0  -0.261  -2.9109   0.3033  -0.0307
 MEW  CAL  C  CR16  0  -0.276  -1.7989   1.1152   0.0071
 MEW  CAW  C  CR66  0  -0.104  -0.5204   0.5498   0.0023
 MEW  CAU  C  CR6   0   0.545   0.6665   1.3945   0.0442
 MEW  OAC  O  O     0  -0.454   0.6696   2.6120   0.0840
 MEW  NAQ  N  NR16  0  -0.686   1.8392   0.6750   0.0354
 MEW  H1   H  HCH3  0   0.272   3.8407  -0.9516   0.8774
 MEW  H2   H  HCH3  0   0.272   3.2481  -2.3444  -0.0439
 MEW  H3   H  HCH3  0   0.272   3.8547  -0.9050  -0.8804
 MEW  H4   H  HCR6  0   0.265  -1.3751  -2.7297  -0.1132
 MEW  H5   H  HCR6  0   0.269  -3.6288  -1.7240  -0.1048
 MEW  H6   H  HCR6  0   0.265  -3.9020   0.7365  -0.0271
 MEW  H7   H  HCR6  0   0.268  -1.9063   2.1913   0.0409
 MEW  H8   H  HNR6  0   0.428   2.6999   1.2072   0.0690

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
 MEW  CAK  CAG  aromatic  1.378  0.020  1.378
 MEW  CAK  CAV  aromatic  1.402  0.020  1.402
 MEW  CAG  CAH  aromatic  1.400  0.020  1.400
 MEW  NAO  CAV  single    1.377  0.020  1.377
 MEW  NAO  CAT  double    1.285  0.020  1.285
 MEW  CAV  CAW  aromatic  1.404  0.020  1.404
 MEW  CAN  CAT  single    1.490  0.020  1.490
 MEW  CAT  NAQ  single    1.366  0.020  1.366
 MEW  CAH  CAL  aromatic  1.377  0.020  1.377
 MEW  CAW  CAL  aromatic  1.398  0.020  1.398
 MEW  CAW  CAU  single    1.457  0.020  1.457
 MEW  NAQ  CAU  single    1.376  0.020  1.376
 MEW  CAU  OAC  double    1.218  0.020  1.218
 MEW  CAN  H1   single    0.970  0.020  1.090
 MEW  CAN  H2   single    0.970  0.020  1.090
 MEW  CAN  H3   single    0.970  0.020  1.090
 MEW  CAK  H4   single    0.930  0.020  1.080
 MEW  CAG  H5   single    0.930  0.020  1.080
 MEW  CAH  H6   single    0.930  0.020  1.080
 MEW  CAL  H7   single    0.930  0.020  1.080
 MEW  NAQ  H8   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
 MEW  H3   CAN  H2   108.97  3.000
 MEW  H3   CAN  H1   107.39  3.000
 MEW  H2   CAN  H1   108.99  3.000
 MEW  H3   CAN  CAT  110.62  3.000
 MEW  H2   CAN  CAT  110.17  3.000
 MEW  H1   CAN  CAT  110.63  3.000
 MEW  NAQ  CAT  NAO  122.92  3.000
 MEW  NAQ  CAT  CAN  115.86  3.000
 MEW  NAO  CAT  CAN  121.23  3.000
 MEW  CAV  NAO  CAT  117.84  3.000
 MEW  CAW  CAV  CAK  118.73  3.000
 MEW  CAW  CAV  NAO  122.64  3.000
 MEW  CAK  CAV  NAO  118.63  3.000
 MEW  H4   CAK  CAG  120.95  3.000
 MEW  H4   CAK  CAV  118.82  3.000
 MEW  CAG  CAK  CAV  120.23  3.000
 MEW  H5   CAG  CAH  119.70  3.000
 MEW  H5   CAG  CAK  119.53  3.000
 MEW  CAH  CAG  CAK  120.77  3.000
 MEW  H6   CAH  CAL  120.23  3.000
 MEW  H6   CAH  CAG  120.02  3.000
 MEW  CAL  CAH  CAG  119.75  3.000
 MEW  H7   CAL  CAW  119.55  3.000
 MEW  H7   CAL  CAH  120.46  3.000
 MEW  CAW  CAL  CAH  119.99  3.000
 MEW  CAU  CAW  CAL  120.68  3.000
 MEW  CAU  CAW  CAV  118.78  3.000
 MEW  CAL  CAW  CAV  120.54  3.000
 MEW  NAQ  CAU  OAC  121.38  3.000
 MEW  OAC  CAU  CAW  125.61  3.000
 MEW  NAQ  CAU  CAW  113.01  3.000
 MEW  H8   NAQ  CAU  116.71  3.000
 MEW  H8   NAQ  CAT  118.47  3.000
 MEW  CAU  NAQ  CAT  124.81  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
 MEW  CONST_01  CAH  CAG  CAK  CAV     0.00   0.0  0
 MEW  CONST_02  CAH  CAL  CAW  CAV     0.00   0.0  0
 MEW  CONST_03  CAL  CAH  CAG  CAK     0.00   0.0  0
 MEW  CONST_04  CAL  CAW  CAV  CAK     0.00   0.0  0
 MEW  CONST_05  CAW  CAV  CAK  CAG     0.00   0.0  0
 MEW  CONST_06  CAW  CAL  CAH  CAG     0.00   0.0  0
 MEW  CONST_07  CAW  CAU  NAQ  CAT     0.00   0.0  0
 MEW  CONST_08  CAU  NAQ  CAT  NAO     0.00   0.0  0
 MEW  CONST_09  NAQ  CAT  NAO  CAV     0.00   0.0  0
 MEW  CONST_10  CAV  NAO  CAT  CAN   180.00   0.0  0
 MEW  CONST_11  CAU  NAQ  CAT  CAN   180.00   0.0  0
 MEW  CONST_12  OAC  CAU  NAQ  CAT   180.00   0.0  0
 MEW  CONST_13  H4   CAK  CAV  NAO     0.00   0.0  0
 MEW  CONST_14  H5   CAG  CAK  CAV   180.00   0.0  0
 MEW  CONST_15  H7   CAL  CAW  CAV   180.00   0.0  0
 MEW  CONST_16  H6   CAH  CAG  CAK   180.00   0.0  0
 MEW  CONST_17  H8   NAQ  CAT  NAO   180.00   0.0  0
 MEW  Var_01    H1   CAN  CAT  NAO  -121.09  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
 MEW  plan-1  CAN  0.020
 MEW  plan-1  CAT  0.020
 MEW  plan-1  NAO  0.020
 MEW  plan-1  CAV  0.020
 MEW  plan-1  CAK  0.020
 MEW  plan-1  CAG  0.020
 MEW  plan-1  CAH  0.020
 MEW  plan-1  CAL  0.020
 MEW  plan-1  CAW  0.020
 MEW  plan-1  CAU  0.020
 MEW  plan-1  OAC  0.020
 MEW  plan-1  NAQ  0.020
 MEW  plan-1  H4   0.020
 MEW  plan-1  H5   0.020
 MEW  plan-1  H6   0.020
 MEW  plan-1  H7   0.020
 MEW  plan-1  H8   0.020

