# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 03:29:59 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: 6-bromanyl-8-oxidanyl-3~{H}-quinazolin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cc(Br)cc2C(=O)NC=Nc12
#
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
 7JL  7JL  6-bromanyl-8-oxidanyl-3~{H}-quinazolin-4-one  ligand  18  13  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_7JL
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
 7JL  C4   C   CR6   0   0.328   0.5300  -1.8065  -0.1059
 7JL  C7   C   CR66  0  -0.085   1.1642   0.5297  -0.0111
 7JL  C8   C   CR66  0   0.160   1.5332  -0.8149  -0.0755
 7JL  C10  C   CR16  0   0.168   3.7430  -0.3438  -0.0818
 7JL  C1   C   CR16  0  -0.292  -0.1791   0.9105   0.0246
 7JL  C2   C   CR6   0  -0.112  -1.1328  -0.0819  -0.0064
 7JL  C3   C   CR16  0  -0.315  -0.8004  -1.4373  -0.0713
 7JL  BR5  BR  BR    0  -0.028  -2.9583   0.3895   0.0418
 7JL  O6   O   OH1   0  -0.614   0.8673  -3.0965  -0.1672
 7JL  N9   N   N     0  -0.481   2.8347  -1.2471  -0.1113
 7JL  N11  N   NR16  0  -0.665   3.4883   0.9865  -0.0196
 7JL  C12  C   CR6   0   0.573   2.2247   1.5362   0.0202
 7JL  O13  O   O     0  -0.443   2.0518   2.7378   0.0756
 7JL  H1   H   HCR6  0   0.309   4.7898  -0.6168  -0.1066
 7JL  H2   H   HCR6  0   0.286  -0.4447   1.9572   0.0761
 7JL  H3   H   HCR6  0   0.297  -1.5663  -2.2015  -0.0942
 7JL  H4   H   HOH1  0   0.478   1.8358  -3.1595  -0.1793
 7JL  H5   H   HNR6  0   0.438   4.2750   1.6229   0.0022

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
 7JL  C10  N11  single    1.356  0.020  1.356
 7JL  C10  N9   double    1.281  0.020  1.281
 7JL  N11  C12  single    1.379  0.020  1.379
 7JL  N9   C8   single    1.372  0.020  1.372
 7JL  C12  O13  double    1.215  0.020  1.215
 7JL  C12  C7   single    1.462  0.020  1.462
 7JL  C8   C7   aromatic  1.396  0.020  1.396
 7JL  C8   C4   aromatic  1.411  0.020  1.411
 7JL  C7   C1   aromatic  1.397  0.020  1.397
 7JL  O6   C4   single    1.335  0.020  1.335
 7JL  C4   C3   aromatic  1.381  0.020  1.381
 7JL  C1   C2   aromatic  1.377  0.020  1.377
 7JL  C3   C2   aromatic  1.397  0.020  1.397
 7JL  C2   BR5  single    1.886  0.020  1.886
 7JL  C10  H1   single    0.930  0.020  1.080
 7JL  C1   H2   single    0.930  0.020  1.080
 7JL  C3   H3   single    0.930  0.020  1.080
 7JL  O6   H4   single    0.850  0.020  0.980
 7JL  N11  H5   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
 7JL  O6   C4   C3   120.19  3.000
 7JL  C3   C4   C8   119.77  3.000
 7JL  O6   C4   C8   120.04  3.000
 7JL  C12  C7   C1   120.61  3.000
 7JL  C1   C7   C8   121.20  3.000
 7JL  C12  C7   C8   118.18  3.000
 7JL  N9   C8   C7   123.74  3.000
 7JL  C7   C8   C4   119.34  3.000
 7JL  N9   C8   C4   116.92  3.000
 7JL  H1   C10  N11  115.48  3.000
 7JL  H1   C10  N9   120.49  3.000
 7JL  N11  C10  N9   124.03  3.000
 7JL  H2   C1   C2   121.92  3.000
 7JL  H2   C1   C7   120.10  3.000
 7JL  C2   C1   C7   117.98  3.000
 7JL  BR5  C2   C3   118.29  3.000
 7JL  BR5  C2   C1   119.33  3.000
 7JL  C3   C2   C1   122.38  3.000
 7JL  H3   C3   C2   121.18  3.000
 7JL  H3   C3   C4   119.50  3.000
 7JL  C2   C3   C4   119.32  3.000
 7JL  H4   O6   C4   108.38  3.000
 7JL  C10  N9   C8   116.73  3.000
 7JL  H5   N11  C12  117.46  3.000
 7JL  H5   N11  C10  118.16  3.000
 7JL  C12  N11  C10  124.38  3.000
 7JL  O13  C12  N11  121.73  3.000
 7JL  O13  C12  C7   125.34  3.000
 7JL  N11  C12  C7   112.93  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
 7JL  CONST_01  C1   C7   C8   C4     0.00  0.0  0
 7JL  CONST_02  C1   C2   C3   C4     0.00  0.0  0
 7JL  CONST_03  C3   C4   C8   C7     0.00  0.0  0
 7JL  CONST_04  C3   C2   C1   C7     0.00  0.0  0
 7JL  CONST_05  C2   C1   C7   C8     0.00  0.0  0
 7JL  CONST_06  C2   C3   C4   C8     0.00  0.0  0
 7JL  CONST_07  C10  N11  C12  C7     0.00  0.0  0
 7JL  CONST_08  N11  C10  N9   C8     0.00  0.0  0
 7JL  CONST_09  C12  N11  C10  N9     0.00  0.0  0
 7JL  CONST_10  BR5  C2   C3   C4   180.00  0.0  0
 7JL  CONST_11  O6   C4   C8   C7   180.00  0.0  0
 7JL  CONST_12  BR5  C2   C1   C7   180.00  0.0  0
 7JL  CONST_13  O6   C4   C3   C2   180.00  0.0  0
 7JL  CONST_14  N9   C8   C4   O6     0.00  0.0  0
 7JL  CONST_15  O13  C12  N11  C10  180.00  0.0  0
 7JL  CONST_16  H2   C1   C7   C8   180.00  0.0  0
 7JL  CONST_17  H3   C3   C4   C8   180.00  0.0  0
 7JL  CONST_18  H5   N11  C12  C7   180.00  0.0  0
 7JL  CONST_19  H1   C10  N9   C8   180.00  0.0  0

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
 7JL  plan-1  C4   0.020
 7JL  plan-1  C7   0.020
 7JL  plan-1  C8   0.020
 7JL  plan-1  C10  0.020
 7JL  plan-1  C1   0.020
 7JL  plan-1  C2   0.020
 7JL  plan-1  C3   0.020
 7JL  plan-1  BR5  0.020
 7JL  plan-1  O6   0.020
 7JL  plan-1  N9   0.020
 7JL  plan-1  N11  0.020
 7JL  plan-1  C12  0.020
 7JL  plan-1  O13  0.020
 7JL  plan-1  H1   0.020
 7JL  plan-1  H2   0.020
 7JL  plan-1  H3   0.020
 7JL  plan-1  H5   0.020

