# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 22:43:05 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: 8-hydroxy-2-methylquinazolin-4(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=Nc2c(O)cccc2C(=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
 NU1  NU1  8-hydroxy-2-methylquinazolin-4(3H)-one  ligand  21  13  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_NU1
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
 NU1  C5   C  CR6   0   0.307   0.9205  -0.0933  -1.7899
 NU1  O5   O  OH1   0  -0.624   2.2388  -0.1474  -2.0226
 NU1  C4A  C  CR66  0   0.159   0.4456  -0.0628  -0.4626
 NU1  N4   N  N     0  -0.502   1.3923  -0.0905   0.5315
 NU1  C3   C  CR6   0   0.469   0.9836  -0.0640   1.7496
 NU1  C9   C  CH3   0  -0.749   1.9395  -0.0890   2.8906
 NU1  N2   N  NR16  0  -0.691  -0.3423  -0.0107   2.0705
 NU1  C1   C  CR6   0   0.549  -1.3787   0.0219   1.1624
 NU1  O1   O  OC    0  -0.452  -2.5389   0.0696   1.5277
 NU1  C8A  C  CR66  0  -0.078  -0.9299  -0.0071  -0.2249
 NU1  C8   C  CR16  0  -0.316  -1.8369   0.0194  -1.2870
 NU1  C7   C  CR16  0  -0.254  -1.3543  -0.0101  -2.5783
 NU1  C6   C  CR16  0  -0.345   0.0185  -0.0665  -2.8358
 NU1  HO5  H  HOH1  0   0.472   2.6925  -0.1607  -1.1646
 NU1  H91  H  HCH3  0   0.273   2.9595  -0.1275   2.5203
 NU1  H92  H  HCH3  0   0.274   1.8224   0.7999   3.5121
 NU1  H93  H  HCH3  0   0.274   1.7609  -0.9581   3.5254
 NU1  HN2  H  HNR6  0   0.430  -0.5979   0.0088   3.0501
 NU1  H8   H  HCR6  0   0.263  -2.8999   0.0620  -1.0943
 NU1  H7   H  HCR6  0   0.266  -2.0434   0.0103  -3.4116
 NU1  H6   H  HCR6  0   0.273   0.3806  -0.0902  -3.8561

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
 NU1  C5   O5   single    1.340  0.020  1.340
 NU1  C5   C4A  aromatic  1.410  0.020  1.410
 NU1  C5   C6   aromatic  1.381  0.020  1.381
 NU1  O5   HO5  single    0.850  0.020  0.980
 NU1  C4A  N4   aromatic  1.373  0.020  1.373
 NU1  C4A  C8A  aromatic  1.397  0.020  1.397
 NU1  N4   C3   aromatic  1.285  0.020  1.285
 NU1  C3   C9   single    1.489  0.020  1.489
 NU1  C3   N2   aromatic  1.365  0.020  1.365
 NU1  C9   H91  single    0.970  0.020  1.090
 NU1  C9   H92  single    0.970  0.020  1.090
 NU1  C9   H93  single    0.970  0.020  1.090
 NU1  N2   C1   aromatic  1.378  0.020  1.378
 NU1  N2   HN2  single    0.860  0.020  1.020
 NU1  C1   O1   double    1.217  0.020  1.217
 NU1  C1   C8A  aromatic  1.458  0.020  1.458
 NU1  C8A  C8   aromatic  1.397  0.020  1.397
 NU1  C8   C7   aromatic  1.379  0.020  1.379
 NU1  C8   H8   single    0.930  0.020  1.080
 NU1  C7   C6   aromatic  1.398  0.020  1.398
 NU1  C7   H7   single    0.930  0.020  1.080
 NU1  C6   H6   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
 NU1  C6   C5   C4A  119.50  3.000
 NU1  C6   C5   O5   120.78  3.000
 NU1  C4A  C5   O5   119.72  3.000
 NU1  HO5  O5   C5   107.88  3.000
 NU1  C8A  C4A  N4   123.82  3.000
 NU1  C8A  C4A  C5   119.51  3.000
 NU1  N4   C4A  C5   116.67  3.000
 NU1  C3   N4   C4A  117.81  3.000
 NU1  N2   C3   C9   116.36  3.000
 NU1  N2   C3   N4   122.17  3.000
 NU1  C9   C3   N4   121.46  3.000
 NU1  H93  C9   H92  107.46  3.000
 NU1  H93  C9   H91  108.91  3.000
 NU1  H92  C9   H91  108.91  3.000
 NU1  H93  C9   C3   110.74  3.000
 NU1  H92  C9   C3   110.73  3.000
 NU1  H91  C9   C3   110.02  3.000
 NU1  HN2  N2   C1   116.56  3.000
 NU1  HN2  N2   C3   118.25  3.000
 NU1  C1   N2   C3   125.19  3.000
 NU1  C8A  C1   O1   125.42  3.000
 NU1  C8A  C1   N2   113.25  3.000
 NU1  O1   C1   N2   121.32  3.000
 NU1  C8   C8A  C1   121.54  3.000
 NU1  C8   C8A  C4A  120.71  3.000
 NU1  C1   C8A  C4A  117.75  3.000
 NU1  H8   C8   C7   120.79  3.000
 NU1  H8   C8   C8A  120.24  3.000
 NU1  C7   C8   C8A  118.97  3.000
 NU1  H7   C7   C6   118.98  3.000
 NU1  H7   C7   C8   119.87  3.000
 NU1  C6   C7   C8   121.14  3.000
 NU1  H6   C6   C7   120.19  3.000
 NU1  H6   C6   C5   119.64  3.000
 NU1  C7   C6   C5   120.17  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
 NU1  CONST_01  C3   N4   C4A  C5   180.00   0.0  0
 NU1  CONST_02  C1   C8A  C4A  C5   180.00   0.0  0
 NU1  CONST_03  C8   C8A  C4A  C5     0.00   0.0  0
 NU1  CONST_04  C8   C7   C6   C5     0.00   0.0  0
 NU1  CONST_05  C7   C6   C5   C4A    0.00   0.0  0
 NU1  CONST_06  N2   C3   N4   C4A    0.00   0.0  0
 NU1  CONST_07  N2   C1   C8A  C4A    0.00   0.0  0
 NU1  CONST_08  C7   C8   C8A  C4A    0.00   0.0  0
 NU1  CONST_09  C6   C5   C4A  N4   180.00   0.0  0
 NU1  CONST_10  C1   C8A  C4A  N4     0.00   0.0  0
 NU1  CONST_11  C8   C8A  C4A  N4   180.00   0.0  0
 NU1  CONST_12  C1   N2   C3   N4     0.00   0.0  0
 NU1  CONST_13  C8A  C4A  N4   C3     0.00   0.0  0
 NU1  CONST_14  C8A  C1   N2   C3     0.00   0.0  0
 NU1  CONST_15  C8   C8A  C1   N2   180.00   0.0  0
 NU1  CONST_16  C7   C8   C8A  C1   180.00   0.0  0
 NU1  CONST_17  C6   C5   C4A  C8A    0.00   0.0  0
 NU1  CONST_18  C6   C7   C8   C8A    0.00   0.0  0
 NU1  CONST_19  N4   C4A  C5   O5     0.00   0.0  0
 NU1  CONST_20  C8A  C4A  C5   O5   180.00   0.0  0
 NU1  CONST_21  C7   C6   C5   O5   180.00   0.0  0
 NU1  CONST_22  C9   C3   N4   C4A  180.00   0.0  0
 NU1  CONST_23  O1   C1   C8A  C4A  180.00   0.0  0
 NU1  CONST_24  O1   C1   N2   C3   180.00   0.0  0
 NU1  CONST_25  C1   N2   C3   C9   180.00   0.0  0
 NU1  CONST_26  C8   C8A  C1   O1     0.00   0.0  0
 NU1  CONST_27  H7   C7   C6   C5   180.00   0.0  0
 NU1  CONST_28  H6   C6   C5   C4A  180.00   0.0  0
 NU1  CONST_29  H8   C8   C8A  C4A  180.00   0.0  0
 NU1  CONST_30  HN2  N2   C3   N4   180.00   0.0  0
 NU1  Var_01    H91  C9   C3   N4     0.16  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
 NU1  plan-1  C5   0.020
 NU1  plan-1  O5   0.020
 NU1  plan-1  C4A  0.020
 NU1  plan-1  N4   0.020
 NU1  plan-1  C3   0.020
 NU1  plan-1  C9   0.020
 NU1  plan-1  N2   0.020
 NU1  plan-1  C1   0.020
 NU1  plan-1  O1   0.020
 NU1  plan-1  C8A  0.020
 NU1  plan-1  C8   0.020
 NU1  plan-1  C7   0.020
 NU1  plan-1  C6   0.020
 NU1  plan-1  HN2  0.020
 NU1  plan-1  H8   0.020
 NU1  plan-1  H7   0.020
 NU1  plan-1  H6   0.020

