# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 14:20:19 2020
#   Inital geometry file: a 90 line input string
#   Ligand name: 4-hydroxybenzaldehyde O-(cyclohexylcarbonyl)oxime
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(cc1)\C=N\OC(=O)C2CCCCC2
#
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
 OX3  OX3  '4-hydroxybenzaldehyde O-(cyclohexylcarbonyl)oxime'  ligand  35  18  .  2022-07-22  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_OX3
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
 OX3  C1    C  CR6   0   0.362  -1.0670   6.3360   3.4482
 OX3  O1    O  OH1   0  -0.619  -0.7592   7.3721   4.2420
 OX3  C2    C  CR16  0  -0.373  -2.3735   6.0399   3.0679
 OX3  C3    C  CR16  0  -0.277  -2.6201   4.9542   2.2456
 OX3  C4    C  CR6   0   0.017  -1.5821   4.1451   1.7873
 OX3  C5    C  CR16  0  -0.263  -0.2738   4.4540   2.1765
 OX3  C6    C  CR16  0  -0.318  -0.0156   5.5329   2.9942
 OX3  C7    C  C1    0  -0.043  -1.9045   3.0157   0.9288
 OX3  N8    N  N     0  -0.118  -0.9994   2.2312   0.5040
 OX3  O9    O  O2    0  -0.386  -1.5618   1.2477  -0.2930
 OX3  C10   C  C     0   0.621  -0.6926   0.3217  -0.7437
 OX3  O10   O  O     0  -0.418   0.4828   0.3407  -0.5094
 OX3  C11   C  CH1   0  -0.408  -1.4309  -0.7211  -1.5428
 OX3  C12   C  CH2   0  -0.425  -2.2703  -1.6116  -0.6089
 OX3  C13   C  CH2   0  -0.435  -3.0361  -2.6584  -1.4107
 OX3  C14   C  CH2   0  -0.430  -2.1035  -3.4959  -2.2786
 OX3  C15   C  CH2   0  -0.438  -1.2569  -2.6094  -3.1862
 OX3  C16   C  CH2   0  -0.418  -0.4807  -1.5690  -2.3849
 OX3  HO1   H  HOH1  0   0.479  -1.5537   7.8580   4.4912
 OX3  H2    H  HCR6  0   0.279  -3.1970   6.6549   3.4116
 OX3  H3    H  HCR6  0   0.267  -3.6410   4.7340   1.9582
 OX3  H5    H  HCR6  0   0.263   0.5509   3.8421   1.8347
 OX3  H6    H  HCR6  0   0.273   1.0000   5.7646   3.2885
 OX3  H7    H  H     0   0.264  -2.9539   2.8739   0.6707
 OX3  H11   H  HCH1  0   0.267  -2.1244  -0.1982  -2.2127
 OX3  H121  H  HCH2  0   0.246  -2.9664  -1.0059  -0.0260
 OX3  H122  H  HCH2  0   0.227  -1.6046  -2.1096   0.1042
 OX3  H131  H  HCH2  0   0.216  -3.7721  -2.1556  -2.0472
 OX3  H132  H  HCH2  0   0.235  -3.6001  -3.2989  -0.7291
 OX3  H141  H  HCH2  0   0.212  -1.4445  -4.0879  -1.6347
 OX3  H142  H  HCH2  0   0.231  -2.6794  -4.2079  -2.8742
 OX3  H151  H  HCH2  0   0.233  -0.5619  -3.2176  -3.7692
 OX3  H152  H  HCH2  0   0.214  -1.9065  -2.1026  -3.9083
 OX3  H161  H  HCH2  0   0.221   0.2358  -2.0749  -1.7308
 OX3  H162  H  HCH2  0   0.240   0.0989  -0.9323  -3.0568

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
 OX3  C1   C6    aromatic  1.399  0.020  1.399
 OX3  C1   O1    single    1.341  0.020  1.341
 OX3  C1   C2    aromatic  1.393  0.020  1.393
 OX3  O1   HO1   single    0.850  0.020  0.980
 OX3  C2   C3    aromatic  1.384  0.020  1.384
 OX3  C2   H2    single    0.930  0.020  1.080
 OX3  C3   C4    aromatic  1.394  0.020  1.394
 OX3  C3   H3    single    0.930  0.020  1.080
 OX3  C4   C5    aromatic  1.400  0.020  1.400
 OX3  C4   C7    single    1.455  0.020  1.455
 OX3  C5   C6    aromatic  1.378  0.020  1.378
 OX3  C5   H5    single    0.930  0.020  1.080
 OX3  C6   H6    single    0.930  0.020  1.080
 OX3  C7   N8    double    1.271  0.020  1.271
 OX3  C7   H7    single    0.930  0.020  1.080
 OX3  N8   O9    single    1.385  0.020  1.385
 OX3  O9   C10   single    1.348  0.020  1.348
 OX3  C10  C11   single    1.507  0.020  1.507
 OX3  C10  O10   double    1.199  0.020  1.199
 OX3  C11  C12   single    1.539  0.020  1.539
 OX3  C11  C16   single    1.527  0.020  1.527
 OX3  C11  H11   single    0.970  0.020  1.090
 OX3  C12  C13   single    1.525  0.020  1.525
 OX3  C12  H121  single    0.970  0.020  1.090
 OX3  C12  H122  single    0.970  0.020  1.090
 OX3  C13  C14   single    1.525  0.020  1.525
 OX3  C13  H131  single    0.970  0.020  1.090
 OX3  C13  H132  single    0.970  0.020  1.090
 OX3  C14  C15   single    1.525  0.020  1.525
 OX3  C14  H141  single    0.970  0.020  1.090
 OX3  C14  H142  single    0.970  0.020  1.090
 OX3  C15  C16   single    1.525  0.020  1.525
 OX3  C15  H151  single    0.970  0.020  1.090
 OX3  C15  H152  single    0.970  0.020  1.090
 OX3  C16  H161  single    0.970  0.020  1.090
 OX3  C16  H162  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
 OX3  C6    C1   C2    119.64  3.000
 OX3  C2    C1   O1    122.77  3.000
 OX3  C6    C1   O1    117.60  3.000
 OX3  HO1   O1   C1    110.69  3.000
 OX3  H2    C2   C3    119.88  3.000
 OX3  H2    C2   C1    120.38  3.000
 OX3  C3    C2   C1    119.74  3.000
 OX3  H3    C3   C4    119.78  3.000
 OX3  H3    C3   C2    119.01  3.000
 OX3  C4    C3   C2    121.21  3.000
 OX3  C7    C4   C5    122.86  3.000
 OX3  C7    C4   C3    118.67  3.000
 OX3  C5    C4   C3    118.47  3.000
 OX3  H5    C5   C6    119.16  3.000
 OX3  H5    C5   C4    119.98  3.000
 OX3  C6    C5   C4    120.86  3.000
 OX3  H6    C6   C5    120.30  3.000
 OX3  H6    C6   C1    119.61  3.000
 OX3  C5    C6   C1    120.09  3.000
 OX3  H7    C7   N8    121.75  3.000
 OX3  H7    C7   C4    117.01  3.000
 OX3  N8    C7   C4    121.24  3.000
 OX3  O9    N8   C7    109.97  3.000
 OX3  C10   O9   N8    114.73  3.000
 OX3  C11   C10  O10   126.51  3.000
 OX3  O10   C10  O9    123.79  3.000
 OX3  C11   C10  O9    109.68  3.000
 OX3  H11   C11  C16   108.75  3.000
 OX3  H11   C11  C12   107.55  3.000
 OX3  C16   C11  C12   110.66  3.000
 OX3  H11   C11  C10   107.68  3.000
 OX3  C16   C11  C10   111.83  3.000
 OX3  C12   C11  C10   110.23  3.000
 OX3  H122  C12  H121  106.99  3.000
 OX3  H122  C12  C13   109.60  3.000
 OX3  H121  C12  C13   109.97  3.000
 OX3  H122  C12  C11   109.06  3.000
 OX3  H121  C12  C11   110.53  3.000
 OX3  C13   C12  C11   110.61  3.000
 OX3  H132  C13  H131  106.55  3.000
 OX3  H132  C13  C14   110.42  3.000
 OX3  H131  C13  C14   109.41  3.000
 OX3  H132  C13  C12   109.50  3.000
 OX3  H131  C13  C12   109.14  3.000
 OX3  C14   C13  C12   111.67  3.000
 OX3  H142  C14  H141  106.58  3.000
 OX3  H142  C14  C15   110.30  3.000
 OX3  H141  C14  C15   109.27  3.000
 OX3  H142  C14  C13   110.24  3.000
 OX3  H141  C14  C13   109.29  3.000
 OX3  C15   C14  C13   111.04  3.000
 OX3  H152  C15  H151  106.45  3.000
 OX3  H152  C15  C16   109.42  3.000
 OX3  H151  C15  C16   109.66  3.000
 OX3  H152  C15  C14   109.38  3.000
 OX3  H151  C15  C14   110.32  3.000
 OX3  C16   C15  C14   111.48  3.000
 OX3  H162  C16  H161  106.84  3.000
 OX3  H162  C16  C15   110.15  3.000
 OX3  H161  C16  C15   109.38  3.000
 OX3  H162  C16  C11   110.23  3.000
 OX3  H161  C16  C11   109.55  3.000
 OX3  C15   C16  C11   110.60  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
 OX3  CONST_01  C4   C5   C6   C1      0.00   0.0  0
 OX3  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 OX3  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 OX3  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 OX3  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 OX3  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 OX3  CONST_07  C5   C6   C1   O1    180.00   0.0  0
 OX3  CONST_08  C3   C2   C1   O1    180.00   0.0  0
 OX3  CONST_09  C7   C4   C3   C2    180.00   0.0  0
 OX3  CONST_10  C7   C4   C5   C6    180.00   0.0  0
 OX3  CONST_11  H5   C5   C6   C1    180.00   0.0  0
 OX3  CONST_12  H3   C3   C2   C1    180.00   0.0  0
 OX3  CONST_13  H6   C6   C1   C2    180.00   0.0  0
 OX3  CONST_14  H2   C2   C3   C4    180.00   0.0  0
 OX3  Var_01    C14  C13  C12  C11    55.63  30.0  1
 OX3  Var_02    C14  C15  C16  C11   -56.58  30.0  1
 OX3  Var_03    C15  C14  C13  C12   -55.01  30.0  1
 OX3  Var_04    C16  C15  C14  C13    55.34  30.0  1
 OX3  Var_05    N8   C7   C4   C3   -178.64  30.0  2
 OX3  Var_06    C11  C10  O9   N8    177.50  30.0  3

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
 OX3  chir_01  C11  C10  C12  C16  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
 OX3  plan-1  C1   0.020
 OX3  plan-1  O1   0.020
 OX3  plan-1  C2   0.020
 OX3  plan-1  C3   0.020
 OX3  plan-1  C4   0.020
 OX3  plan-1  C5   0.020
 OX3  plan-1  C6   0.020
 OX3  plan-1  C7   0.020
 OX3  plan-1  H2   0.020
 OX3  plan-1  H3   0.020
 OX3  plan-1  H5   0.020
 OX3  plan-1  H6   0.020
 OX3  plan-2  C4   0.020
 OX3  plan-2  C7   0.020
 OX3  plan-2  N8   0.020
 OX3  plan-2  O9   0.020
 OX3  plan-2  H7   0.020
 OX3  plan-3  O9   0.020
 OX3  plan-3  C10  0.020
 OX3  plan-3  O10  0.020
 OX3  plan-3  C11  0.020

