# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 06:53:31 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: 1,3-benzoxazine-2,4-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1NC(=O)c2ccccc2O1
#
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
 J9W  J9W  1,3-benzoxazine-2,4-dione  ligand  17  12  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_J9W
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
 J9W  C10  C  CR6   0   0.589  -0.6592  -1.3864  -0.0305
 J9W  N12  N  NR16  0  -0.728  -1.8177  -0.6341  -0.0282
 J9W  O01  O  O     0  -0.428  -2.9607   1.3238  -0.0132
 J9W  C02  C  CR6   0   0.688  -1.9204   0.7291  -0.0145
 J9W  O03  O  O     0  -0.454  -0.7665   1.4135  -0.0021
 J9W  C04  C  CR66  0   0.416   0.4500   0.8010  -0.0023
 J9W  C05  C  CR16  0  -0.330   1.5716   1.6148   0.0112
 J9W  C06  C  CR16  0  -0.234   2.8201   1.0181   0.0119
 J9W  C07  C  CR16  0  -0.251   2.9535  -0.3699   0.0002
 J9W  C08  C  CR16  0  -0.273   1.8264  -1.1663  -0.0139
 J9W  C09  C  CR66  0  -0.153   0.5607  -0.5815  -0.0148
 J9W  O11  O  O     0  -0.414  -0.6967  -2.5949  -0.0454
 J9W  H1   H  HNR6  0   0.441  -2.6955  -1.1401  -0.0407
 J9W  H2   H  HCR6  0   0.292   1.4660   2.6914   0.0202
 J9W  H3   H  HCR6  0   0.282   3.7018   1.6446   0.0242
 J9W  H4   H  HCR6  0   0.275   3.9363  -0.8200   0.0024
 J9W  H5   H  HCR6  0   0.281   1.9132  -2.2444  -0.0248

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
 J9W  C07  C06  aromatic  1.394  0.020  1.394
 J9W  C07  C08  aromatic  1.380  0.020  1.380
 J9W  C06  C05  aromatic  1.384  0.020  1.384
 J9W  C08  C09  aromatic  1.394  0.020  1.394
 J9W  C05  C04  aromatic  1.386  0.020  1.386
 J9W  C09  C04  aromatic  1.387  0.020  1.387
 J9W  C09  C10  single    1.462  0.020  1.462
 J9W  C04  O03  single    1.362  0.020  1.362
 J9W  O11  C10  double    1.209  0.020  1.209
 J9W  C10  N12  single    1.381  0.020  1.381
 J9W  O03  C02  single    1.342  0.020  1.342
 J9W  N12  C02  single    1.367  0.020  1.367
 J9W  C02  O01  double    1.198  0.020  1.198
 J9W  N12  H1   single    0.860  0.020  1.020
 J9W  C05  H2   single    0.930  0.020  1.080
 J9W  C06  H3   single    0.930  0.020  1.080
 J9W  C07  H4   single    0.930  0.020  1.080
 J9W  C08  H5   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
 J9W  O11  C10  C09  125.20  3.000
 J9W  O11  C10  N12  121.22  3.000
 J9W  C09  C10  N12  113.58  3.000
 J9W  H1   N12  C02  115.65  3.000
 J9W  H1   N12  C10  117.04  3.000
 J9W  C02  N12  C10  127.31  3.000
 J9W  O03  C02  O01  119.57  3.000
 J9W  O01  C02  N12  124.07  3.000
 J9W  O03  C02  N12  116.36  3.000
 J9W  C04  O03  C02  122.61  3.000
 J9W  C09  C04  C05  121.39  3.000
 J9W  C09  C04  O03  121.30  3.000
 J9W  C05  C04  O03  117.31  3.000
 J9W  H2   C05  C06  121.14  3.000
 J9W  H2   C05  C04  120.37  3.000
 J9W  C06  C05  C04  118.49  3.000
 J9W  H3   C06  C07  119.91  3.000
 J9W  H3   C06  C05  119.06  3.000
 J9W  C07  C06  C05  121.03  3.000
 J9W  H4   C07  C08  120.15  3.000
 J9W  H4   C07  C06  120.09  3.000
 J9W  C08  C07  C06  119.76  3.000
 J9W  H5   C08  C09  119.40  3.000
 J9W  H5   C08  C07  120.64  3.000
 J9W  C09  C08  C07  119.95  3.000
 J9W  C08  C09  C04  119.38  3.000
 J9W  C04  C09  C10  118.84  3.000
 J9W  C08  C09  C10  121.78  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
 J9W  CONST_01  C07  C06  C05  C04     0.00   0.0  0
 J9W  CONST_02  C07  C08  C09  C04     0.00   0.0  0
 J9W  CONST_03  C08  C07  C06  C05     0.00   0.0  0
 J9W  CONST_04  C08  C09  C04  C05     0.00   0.0  0
 J9W  CONST_05  C09  C08  C07  C06     0.00   0.0  0
 J9W  CONST_06  C09  C04  C05  C06     0.00   0.0  0
 J9W  CONST_07  C09  C10  N12  C02     0.00   0.0  0
 J9W  CONST_08  O11  C10  N12  C02   180.00   0.0  0
 J9W  CONST_09  H5   C08  C09  C10     0.00   0.0  0
 J9W  CONST_10  H2   C05  C04  O03     0.00   0.0  0
 J9W  CONST_11  H3   C06  C05  C04   180.00   0.0  0
 J9W  CONST_12  H4   C07  C06  C05   180.00   0.0  0
 J9W  CONST_13  H1   N12  C10  C09   180.00   0.0  0
 J9W  Var_01    O03  C02  N12  C10     0.02  30.0  1
 J9W  Var_02    C08  C09  C10  N12   179.97  30.0  1
 J9W  Var_03    C05  C04  O03  C02  -179.99  30.0  1

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
 J9W  plan-1  C10  0.020
 J9W  plan-1  N12  0.020
 J9W  plan-1  C02  0.020
 J9W  plan-1  C09  0.020
 J9W  plan-1  O11  0.020
 J9W  plan-1  H1   0.020
 J9W  plan-2  C10  0.020
 J9W  plan-2  O03  0.020
 J9W  plan-2  C04  0.020
 J9W  plan-2  C05  0.020
 J9W  plan-2  C06  0.020
 J9W  plan-2  C07  0.020
 J9W  plan-2  C08  0.020
 J9W  plan-2  C09  0.020
 J9W  plan-2  H2   0.020
 J9W  plan-2  H3   0.020
 J9W  plan-2  H4   0.020
 J9W  plan-2  H5   0.020
 J9W  plan-3  N12  0.020
 J9W  plan-3  O01  0.020
 J9W  plan-3  C02  0.020
 J9W  plan-3  O03  0.020

