# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 21 02:39:31 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: 6-bromo-3-methyl-3,4-dihydroquinazolin-2(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1Cc2cc(Br)ccc2NC1=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
 15E  15E  6-bromo-3-methyl-3,4-dihydroquinazolin-2(1H)-one  ligand  22  13  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_15E
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
 15E  OAM  O   O     0  -0.525  -4.6414  -0.9145  -0.0038
 15E  CAH  C   CR6   0   0.672  -3.5010  -0.4691   0.0034
 15E  NAG  N   NR16  0  -0.774  -2.4304  -1.3281   0.0188
 15E  CAD  C   CR66  0   0.383  -1.1041  -0.9496   0.0105
 15E  CAC  C   CR16  0  -0.324  -0.0877  -1.9025   0.0024
 15E  CAB  C   CR16  0  -0.234   1.2394  -1.5108  -0.0034
 15E  CAA  C   CR6   0  -0.123   1.5480  -0.1580  -0.0022
 15E  BR   BR  BR    0  -0.053   3.3553   0.3905  -0.0090
 15E  CAF  C   CR16  0  -0.266   0.5435   0.7963   0.0038
 15E  CAE  C   CR66  0  -0.016  -0.7866   0.4033   0.0106
 15E  CAJ  C   C     0  -0.241  -1.8791   1.4269   0.0234
 15E  NAI  N   NR6   0  -0.503  -3.2103   0.8510  -0.0049
 15E  CAL  C   CH3   0  -0.516  -4.2690   1.8338  -0.0107
 15E  H1   H   HNR6  0   0.413  -2.6572  -2.3105   0.0244
 15E  H2   H   HCR6  0   0.280  -0.3319  -2.9574   0.0010
 15E  H3   H   HCR6  0   0.283   2.0160  -2.2630  -0.0091
 15E  H4   H   HCR6  0   0.278   0.7809   1.8532   0.0040
 15E  H5   H   H     0   0.261  -1.7866   2.0595   0.9141
 15E  H6   H   H     0   0.262  -1.7689   2.0971  -0.8367
 15E  H7   H   HCH3  0   0.263  -5.2396   1.3513  -0.0294
 15E  H8   H   HCH3  0   0.240  -4.2061   2.4626   0.8800
 15E  H9   H   HCH3  0   0.240  -4.1798   2.4782  -0.8876

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
 15E  CAB  CAC  aromatic  1.384  0.020  1.384
 15E  CAB  CAA  aromatic  1.388  0.020  1.388
 15E  BR   CAA  single    1.889  0.020  1.889
 15E  CAC  CAD  aromatic  1.393  0.020  1.393
 15E  CAA  CAF  aromatic  1.386  0.020  1.386
 15E  CAD  NAG  single    1.379  0.020  1.379
 15E  CAD  CAE  aromatic  1.390  0.020  1.390
 15E  CAF  CAE  aromatic  1.387  0.020  1.387
 15E  NAG  CAH  single    1.373  0.020  1.373
 15E  CAE  CAJ  single    1.497  0.020  1.497
 15E  CAH  OAM  double    1.224  0.020  1.224
 15E  CAH  NAI  single    1.352  0.020  1.352
 15E  NAI  CAJ  single    1.451  0.020  1.451
 15E  NAI  CAL  single    1.445  0.020  1.445
 15E  NAG  H1   single    0.860  0.020  1.020
 15E  CAC  H2   single    0.930  0.020  1.080
 15E  CAB  H3   single    0.930  0.020  1.080
 15E  CAF  H4   single    0.930  0.020  1.080
 15E  CAJ  H5   single    0.970  0.020  1.090
 15E  CAJ  H6   single    0.970  0.020  1.090
 15E  CAL  H7   single    0.970  0.020  1.090
 15E  CAL  H8   single    0.970  0.020  1.090
 15E  CAL  H9   single    0.970  0.020  1.090

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
 15E  NAI  CAH  NAG  116.32  3.000
 15E  NAI  CAH  OAM  123.75  3.000
 15E  NAG  CAH  OAM  119.92  3.000
 15E  H1   NAG  CAD  118.92  3.000
 15E  H1   NAG  CAH  115.75  3.000
 15E  CAD  NAG  CAH  125.32  3.000
 15E  CAE  CAD  CAC  119.95  3.000
 15E  CAE  CAD  NAG  119.13  3.000
 15E  CAC  CAD  NAG  120.92  3.000
 15E  H2   CAC  CAB  119.48  3.000
 15E  H2   CAC  CAD  120.12  3.000
 15E  CAB  CAC  CAD  120.40  3.000
 15E  H3   CAB  CAA  121.23  3.000
 15E  H3   CAB  CAC  119.47  3.000
 15E  CAA  CAB  CAC  119.29  3.000
 15E  CAF  CAA  BR   119.59  3.000
 15E  CAF  CAA  CAB  120.68  3.000
 15E  BR   CAA  CAB  119.73  3.000
 15E  H4   CAF  CAE  119.12  3.000
 15E  H4   CAF  CAA  120.87  3.000
 15E  CAE  CAF  CAA  120.01  3.000
 15E  CAJ  CAE  CAF  120.40  3.000
 15E  CAJ  CAE  CAD  119.93  3.000
 15E  CAF  CAE  CAD  119.67  3.000
 15E  H6   CAJ  H5   106.04  3.000
 15E  H6   CAJ  NAI  108.64  3.000
 15E  H5   CAJ  NAI  108.80  3.000
 15E  H6   CAJ  CAE  109.75  3.000
 15E  H5   CAJ  CAE  109.87  3.000
 15E  NAI  CAJ  CAE  113.45  3.000
 15E  CAL  NAI  CAJ  113.74  3.000
 15E  CAL  NAI  CAH  120.45  3.000
 15E  CAJ  NAI  CAH  125.80  3.000
 15E  H9   CAL  H8   108.08  3.000
 15E  H9   CAL  H7   108.79  3.000
 15E  H8   CAL  H7   108.77  3.000
 15E  H9   CAL  NAI  110.17  3.000
 15E  H8   CAL  NAI  110.25  3.000
 15E  H7   CAL  NAI  110.70  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
 15E  CONST_01  CAA  CAB  CAC  CAD     0.00   0.0  0
 15E  CONST_02  CAA  CAF  CAE  CAD     0.00   0.0  0
 15E  CONST_03  CAF  CAA  CAB  CAC     0.00   0.0  0
 15E  CONST_04  CAF  CAE  CAD  CAC     0.00   0.0  0
 15E  CONST_05  CAE  CAD  CAC  CAB     0.00   0.0  0
 15E  CONST_06  CAE  CAF  CAA  CAB     0.00   0.0  0
 15E  CONST_07  CAJ  NAI  CAH  NAG     0.00   0.0  0
 15E  CONST_08  NAI  CAH  NAG  CAD     0.00   0.0  0
 15E  CONST_09  BR   CAA  CAB  CAC   180.00   0.0  0
 15E  CONST_10  CAE  CAF  CAA  BR    180.00   0.0  0
 15E  CONST_11  CAD  NAG  CAH  OAM   180.00   0.0  0
 15E  CONST_12  CAJ  NAI  CAH  OAM   180.00   0.0  0
 15E  CONST_13  CAL  NAI  CAH  NAG   180.00   0.0  0
 15E  CONST_14  H2   CAC  CAD  NAG     0.00   0.0  0
 15E  CONST_15  H3   CAB  CAC  CAD   180.00   0.0  0
 15E  CONST_16  H4   CAF  CAE  CAD   180.00   0.0  0
 15E  CONST_17  H1   NAG  CAH  NAI   180.00   0.0  0
 15E  CONST_18  CAL  NAI  CAH  OAM     0.00   0.0  0
 15E  Var_01    H5   CAJ  NAI  CAH  -120.36  30.0  1
 15E  Var_02    H7   CAL  NAI  CAH    -1.24  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
 15E  plan-1  OAM  0.020
 15E  plan-1  CAH  0.020
 15E  plan-1  NAG  0.020
 15E  plan-1  CAD  0.020
 15E  plan-1  CAC  0.020
 15E  plan-1  CAB  0.020
 15E  plan-1  CAA  0.020
 15E  plan-1  BR   0.020
 15E  plan-1  CAF  0.020
 15E  plan-1  CAE  0.020
 15E  plan-1  CAJ  0.020
 15E  plan-1  NAI  0.020
 15E  plan-1  CAL  0.020
 15E  plan-1  H1   0.020
 15E  plan-1  H2   0.020
 15E  plan-1  H3   0.020
 15E  plan-1  H4   0.020

