# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 28 22:28:56 2022
#   Inital geometry file: a 61 line input string
#   Ligand name: (~{N}~{Z})-~{N}-[(2~{R})-2-(3-bromophenyl)propylidene]hydroxylamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](\C=N/O)c1cccc(Br)c1
#
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
 0WQ  0WQ  "Z-2-(3-bromophenyl) propanal oxime"  ligand  22  12  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_0WQ
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
 0WQ  C11  C   CR16  0  -0.233  -24.6135  -2.6655  3.7910
 0WQ  C10  C   CR16  0  -0.248  -25.0413  -1.6900  2.8995
 0WQ  C12  C   CR16  0  -0.289  -23.5021  -2.4549  4.5920
 0WQ  C01  C   CH3   0  -0.653  -22.0397  -0.8342  6.8664
 0WQ  C02  C   CH1   0  -0.402  -21.5993  -1.0061  5.4134
 0WQ  C03  C   C1    0  -0.061  -20.5936  -2.1199  5.3001
 0WQ  C06  C   CR6   0   0.177  -22.7898  -1.2607  4.5137
 0WQ  C07  C   CR16  0  -0.300  -23.2098  -0.2816  3.6203
 0WQ  C08  C   CR6   0  -0.091  -24.3284  -0.5036  2.8308
 0WQ  N04  N   N     0  -0.103  -19.7998  -2.3428  4.3383
 0WQ  O05  O   OH1   0  -0.553  -19.9199  -1.4425  3.3198
 0WQ  BR9  BR  BR    0  -0.052  -24.8851   0.8473  1.6296
 0WQ  H1   H   HCR6  0   0.266  -25.1592  -3.5977  3.8566
 0WQ  H2   H   HCR6  0   0.277  -25.9116  -1.8598  2.2800
 0WQ  H3   H   HCR6  0   0.258  -23.1918  -3.2294  5.2834
 0WQ  H5   H   HCH3  0   0.243  -22.7497  -0.0131  6.9576
 0WQ  H6   H   HCH3  0   0.232  -22.5189  -1.7383  7.2448
 0WQ  H7   H   HCH1  0   0.279  -21.1247  -0.0775  5.0843
 0WQ  H8   H   H     0   0.261  -20.5123  -2.8344  6.1136
 0WQ  H9   H   HCR6  0   0.273  -22.6608   0.6496  3.5528
 0WQ  H10  H   HOH1  0   0.475  -19.2540  -1.7173  2.6805
 0WQ  H4   H   HCH3  0   0.243  -21.1850  -0.6126  7.5066

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
 0WQ  BR9  C08  single    1.891  0.020  1.891
 0WQ  C10  C08  aromatic  1.386  0.020  1.386
 0WQ  C10  C11  aromatic  1.389  0.020  1.389
 0WQ  C08  C07  aromatic  1.387  0.020  1.387
 0WQ  C11  C12  aromatic  1.386  0.020  1.386
 0WQ  C07  C06  aromatic  1.390  0.020  1.390
 0WQ  C12  C06  aromatic  1.393  0.020  1.393
 0WQ  C06  C02  single    1.514  0.020  1.514
 0WQ  C02  C03  single    1.505  0.020  1.505
 0WQ  C02  C01  single    1.528  0.020  1.528
 0WQ  C03  N04  double    1.267  0.020  1.267
 0WQ  N04  O05  single    1.365  0.020  1.365
 0WQ  C11  H1   single    0.930  0.020  1.080
 0WQ  C10  H2   single    0.930  0.020  1.080
 0WQ  C12  H3   single    0.930  0.020  1.080
 0WQ  C01  H4   single    0.970  0.020  1.090
 0WQ  C01  H5   single    0.970  0.020  1.090
 0WQ  C01  H6   single    0.970  0.020  1.090
 0WQ  C02  H7   single    0.970  0.020  1.090
 0WQ  C03  H8   single    0.930  0.020  1.080
 0WQ  C07  H9   single    0.930  0.020  1.080
 0WQ  O05  H10  single    0.850  0.020  0.980

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
 0WQ  H1   C11  C12  120.01  3.000
 0WQ  H1   C11  C10  119.25  3.000
 0WQ  C12  C11  C10  120.74  3.000
 0WQ  H2   C10  C08  121.33  3.000
 0WQ  H2   C10  C11  120.33  3.000
 0WQ  C08  C10  C11  118.34  3.000
 0WQ  H3   C12  C06  120.15  3.000
 0WQ  H3   C12  C11  119.33  3.000
 0WQ  C06  C12  C11  120.53  3.000
 0WQ  H6   C01  H5   108.02  3.000
 0WQ  H6   C01  H4   108.00  3.000
 0WQ  H5   C01  H4   107.96  3.000
 0WQ  H6   C01  C02  111.30  3.000
 0WQ  H5   C01  C02  110.63  3.000
 0WQ  H4   C01  C02  110.80  3.000
 0WQ  H7   C02  C06  107.77  3.000
 0WQ  H7   C02  C03  108.41  3.000
 0WQ  C06  C02  C03  110.88  3.000
 0WQ  H7   C02  C01  108.40  3.000
 0WQ  C03  C02  C01  110.33  3.000
 0WQ  C06  C02  C01  110.94  3.000
 0WQ  H8   C03  N04  113.96  3.000
 0WQ  H8   C03  C02  118.73  3.000
 0WQ  N04  C03  C02  127.31  3.000
 0WQ  C07  C06  C02  120.07  3.000
 0WQ  C02  C06  C12  120.87  3.000
 0WQ  C07  C06  C12  119.04  3.000
 0WQ  H9   C07  C08  120.72  3.000
 0WQ  H9   C07  C06  119.49  3.000
 0WQ  C08  C07  C06  119.78  3.000
 0WQ  BR9  C08  C07  118.98  3.000
 0WQ  C07  C08  C10  121.58  3.000
 0WQ  BR9  C08  C10  119.44  3.000
 0WQ  O05  N04  C03  113.29  3.000
 0WQ  H10  O05  N04  104.26  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
 0WQ  CONST_01  C07  C08  C10  C11    0.00  0.0  0
 0WQ  CONST_02  C07  C06  C12  C11    0.00  0.0  0
 0WQ  CONST_03  C06  C07  C08  C10    0.00  0.0  0
 0WQ  CONST_04  C06  C12  C11  C10    0.00  0.0  0
 0WQ  CONST_05  C08  C10  C11  C12    0.00  0.0  0
 0WQ  CONST_06  C08  C07  C06  C12    0.00  0.0  0
 0WQ  CONST_07  BR9  C08  C10  C11  180.00  0.0  0
 0WQ  CONST_08  C02  C06  C12  C11  180.00  0.0  0
 0WQ  CONST_09  C08  C07  C06  C02  180.00  0.0  0
 0WQ  CONST_10  BR9  C08  C07  C06  180.00  0.0  0
 0WQ  CONST_11  H9   C07  C08  C10  180.00  0.0  0
 0WQ  CONST_12  H3   C12  C11  C10  180.00  0.0  0
 0WQ  CONST_13  H2   C10  C11  C12  180.00  0.0  0
 0WQ  CONST_14  H9   C07  C06  C12  180.00  0.0  0
 0WQ  CONST_15  H1   C11  C12  C06  180.00  0.0  0
 0WQ  CONST_16  H2   C10  C08  C07  180.00  0.0  0
 0WQ  CONST_17  H3   C12  C06  C07  180.00  0.0  0
 0WQ  CONST_18  H1   C11  C10  C08  180.00  0.0  0
 0WQ  Var_01    O05  N04  C03  C02   -0.23  0.0  2
 0WQ  Var_02    H8   C03  N04  O05  179.57  0.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 0WQ  chir_01  C02  C06  C03  C01  positiv

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
 0WQ  plan-1  C11  0.020
 0WQ  plan-1  C10  0.020
 0WQ  plan-1  C12  0.020
 0WQ  plan-1  C02  0.020
 0WQ  plan-1  C06  0.020
 0WQ  plan-1  C07  0.020
 0WQ  plan-1  C08  0.020
 0WQ  plan-1  BR9  0.020
 0WQ  plan-1  H1   0.020
 0WQ  plan-1  H2   0.020
 0WQ  plan-1  H3   0.020
 0WQ  plan-1  H9   0.020
 0WQ  plan-2  C02  0.020
 0WQ  plan-2  C03  0.020
 0WQ  plan-2  N04  0.020
 0WQ  plan-2  O05  0.020
 0WQ  plan-2  H8   0.020

