# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 11:48:47 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: 6-chloro-2H-1,4-benzoxazin-3(4H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc2OCC(=O)Nc2c1
#
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
 KJU  KJU  6-chloro-2H-1,4-benzoxazin-3(4H)-one  ligand  18  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_KJU
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
 KJU  C1    C   CR16  0  -0.224   1.8244  -1.3585  -0.0163
 KJU  C2    C   CR16  0  -0.359   0.5370  -1.8769  -0.0660
 KJU  C3    C   CR6   0   0.342  -0.5532  -1.0277  -0.1166
 KJU  C4    C   CR6   0   0.324  -0.3650   0.3543  -0.1023
 KJU  C5    C   CR16  0  -0.286   0.9156   0.8814  -0.0377
 KJU  C6    C   CR6   0  -0.049   1.9971   0.0152   0.0015
 KJU  CL7   CL  CL    0  -0.127   3.5977   0.6762   0.0729
 KJU  N8    N   NH1   0  -0.718  -1.4889   1.1698  -0.1930
 KJU  C9    C   C     0   0.486  -2.7420   0.7173   0.0457
 KJU  O10   O   O     0  -0.451  -3.7268   1.4266   0.0201
 KJU  C11   C   CH2   0  -0.311  -2.8084  -0.7515   0.4122
 KJU  O12   O   O2    0  -0.473  -1.8067  -1.5266  -0.2197
 KJU  H1    H   HCR6  0   0.284   2.6751  -2.0245   0.0175
 KJU  H2    H   HCR6  0   0.284   0.3837  -2.9480  -0.0810
 KJU  H5    H   HCR6  0   0.297   1.0597   1.9538  -0.0273
 KJU  HN8   H   HNH1  0   0.420  -1.3628   2.1586  -0.3632
 KJU  H11   H   HCH2  0   0.273  -2.7352  -0.8338   1.5043
 KJU  H11A  H   HCH2  0   0.287  -3.7701  -1.1556   0.1038

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
 KJU  C1   C2    aromatic  1.389  0.020  1.389
 KJU  C1   C6    aromatic  1.385  0.020  1.385
 KJU  C2   C3    aromatic  1.383  0.020  1.383
 KJU  C3   C4    aromatic  1.395  0.020  1.395
 KJU  C3   O12   single    1.353  0.020  1.353
 KJU  C4   C5    aromatic  1.386  0.020  1.386
 KJU  C4   N8    single    1.392  0.020  1.392
 KJU  C5   C6    aromatic  1.386  0.020  1.386
 KJU  C6   CL7   single    1.733  0.020  1.733
 KJU  N8   C9    single    1.354  0.020  1.354
 KJU  C9   O10   double    1.214  0.020  1.214
 KJU  C9   C11   single    1.515  0.020  1.515
 KJU  C11  O12   single    1.416  0.020  1.416
 KJU  C1   H1    single    0.930  0.020  1.080
 KJU  C2   H2    single    0.930  0.020  1.080
 KJU  C5   H5    single    0.930  0.020  1.080
 KJU  N8   HN8   single    0.860  0.020  1.020
 KJU  C11  H11   single    0.970  0.020  1.090
 KJU  C11  H11A  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
 KJU  H1    C1   C6   120.85  3.000
 KJU  H1    C1   C2   120.04  3.000
 KJU  C6    C1   C2   119.11  3.000
 KJU  H2    C2   C3   119.71  3.000
 KJU  H2    C2   C1   120.09  3.000
 KJU  C3    C2   C1   120.19  3.000
 KJU  O12   C3   C4   119.41  3.000
 KJU  O12   C3   C2   120.45  3.000
 KJU  C4    C3   C2   120.11  3.000
 KJU  N8    C4   C5   121.75  3.000
 KJU  N8    C4   C3   118.10  3.000
 KJU  C5    C4   C3   120.12  3.000
 KJU  H5    C5   C6   121.01  3.000
 KJU  H5    C5   C4   120.02  3.000
 KJU  C6    C5   C4   118.97  3.000
 KJU  CL7   C6   C5   118.91  3.000
 KJU  CL7   C6   C1   119.61  3.000
 KJU  C5    C6   C1   121.48  3.000
 KJU  HN8   N8   C9   118.16  3.000
 KJU  HN8   N8   C4   118.90  3.000
 KJU  C9    N8   C4   122.71  3.000
 KJU  C11   C9   O10  122.41  3.000
 KJU  C11   C9   N8   114.03  3.000
 KJU  O10   C9   N8   123.51  3.000
 KJU  H11A  C11  H11  108.25  3.000
 KJU  H11A  C11  O12  107.20  3.000
 KJU  H11   C11  O12  110.84  3.000
 KJU  H11A  C11  C9   109.29  3.000
 KJU  H11   C11  C9   108.08  3.000
 KJU  O12   C11  C9   113.07  3.000
 KJU  C11   O12  C3   114.81  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
 KJU  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 KJU  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 KJU  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 KJU  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 KJU  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 KJU  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 KJU  CONST_07  C11  C9   N8   C4     0.00   0.0  0
 KJU  CONST_08  CL7  C6   C1   C2   180.00   0.0  0
 KJU  CONST_09  CL7  C6   C5   C4   180.00   0.0  0
 KJU  CONST_10  O10  C9   N8   C4   180.00   0.0  0
 KJU  CONST_11  H5   C5   C6   C1   180.00   0.0  0
 KJU  CONST_12  H1   C1   C2   C3   180.00   0.0  0
 KJU  CONST_13  H2   C2   C3   C4   180.00   0.0  0
 KJU  CONST_14  HN8  N8   C9   C11  180.00   0.0  0
 KJU  Var_01    C9   N8   C4   C3    17.27  30.0  1
 KJU  Var_02    C9   C11  O12  C3    49.34  30.0  1
 KJU  Var_03    O12  C11  C9   N8   -32.27  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
 KJU  plan-1  C4   0.020
 KJU  plan-1  N8   0.020
 KJU  plan-1  C9   0.020
 KJU  plan-1  O10  0.020
 KJU  plan-1  C11  0.020
 KJU  plan-1  HN8  0.020
 KJU  plan-2  C1   0.020
 KJU  plan-2  C2   0.020
 KJU  plan-2  C3   0.020
 KJU  plan-2  C4   0.020
 KJU  plan-2  C5   0.020
 KJU  plan-2  C6   0.020
 KJU  plan-2  CL7  0.020
 KJU  plan-2  N8   0.020
 KJU  plan-2  O12  0.020
 KJU  plan-2  H1   0.020
 KJU  plan-2  H2   0.020
 KJU  plan-2  H5   0.020

