# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 14:33:35 2020
#   Inital geometry file: a 94 line input string
#   Ligand name: 4-hydroxybenzaldehyde O-(3,3-dimethylbutanoyl)oxime
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)CC(=O)O/N=C/c1ccc(O)cc1
#
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
 OX5  OX5  '4-hydroxybenzaldehyde O-(3,3-dimethylbutanoyl)oxime'  ligand  34  17  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_OX5
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
 OX5  O1    O  OH1   0  -0.619  -7.8089   8.3760  -2.5612
 OX5  C1    C  CR6   0   0.362  -6.6433   7.7131  -2.5599
 OX5  C2    C  CR16  0  -0.372  -5.4144   8.3476  -2.3968
 OX5  C3    C  CR16  0  -0.277  -4.2489   7.6005  -2.4052
 OX5  C4    C  CR6   0   0.015  -4.2793   6.2178  -2.5759
 OX5  C5    C  CR16  0  -0.262  -5.5210   5.5931  -2.7390
 OX5  C6    C  CR16  0  -0.319  -6.6879   6.3258  -2.7319
 OX5  C7    C  C1    0  -0.042  -3.0229   5.4838  -2.5842
 OX5  N8    N  N     0  -0.121  -3.0047   4.2219  -2.7324
 OX5  O9    O  O2    0  -0.377  -1.7000   3.7578  -2.7286
 OX5  C10   C  C     0   0.577  -1.5877   2.4166  -2.8139
 OX5  C8    C  CH2   0  -0.532  -0.1425   2.0082  -2.8107
 OX5  C9    C  CH3   0  -0.641   0.2621   2.6389  -0.3899
 OX5  C11   C  CH3   0  -0.637  -0.3579   0.2830  -0.9593
 OX5  C12   C  CT    0  -0.114   0.3844   1.5311  -1.4367
 OX5  C13   C  CH3   0  -0.636   1.8630   1.1875  -1.6302
 OX5  O2    O  O     0  -0.421  -2.5280   1.6743  -2.8779
 OX5  HO1   H  HOH1  0   0.479  -7.6636   9.3218  -2.4416
 OX5  H2    H  HCR6  0   0.280  -5.3651   9.4222  -2.2658
 OX5  H3    H  HCR6  0   0.267  -3.2998   8.1063  -2.2747
 OX5  H7    H  H     0   0.265  -2.1083   6.0639  -2.4617
 OX5  H81   H  HCH2  0   0.263   0.4786   2.8364  -3.1580
 OX5  H82   H  HCH2  0   0.273  -0.0354   1.1925  -3.5294
 OX5  H91   H  HCH3  0   0.231   0.7255   2.3218   0.5463
 OX5  H92   H  HCH3  0   0.228   0.7625   3.5534  -0.7145
 OX5  H93   H  HCH3  0   0.228  -0.7767   2.8874  -0.1652
 OX5  H111  H  HCH3  0   0.230  -1.4067   0.4822  -0.7389
 OX5  H112  H  HCH3  0   0.227   0.1018  -0.0955  -0.0442
 OX5  H113  H  HCH3  0   0.226  -0.3191  -0.5130  -1.7057
 OX5  H131  H  HCH3  0   0.231   2.3056   0.8476  -0.6921
 OX5  H132  H  HCH3  0   0.227   2.4320   2.0551  -1.9710
 OX5  H133  H  HCH3  0   0.228   1.9940   0.3925  -2.3675
 OX5  H5    H  HCR6  0   0.264  -5.5733   4.5206  -2.8731
 OX5  H6    H  HCR6  0   0.273  -7.6429   5.8329  -2.8623

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
 OX5  O1   HO1   single    0.850  0.020  0.980
 OX5  O1   C1    single    1.341  0.020  1.341
 OX5  C1   C2    aromatic  1.393  0.020  1.393
 OX5  C1   C6    aromatic  1.399  0.020  1.399
 OX5  C2   H2    single    0.930  0.020  1.080
 OX5  C2   C3    aromatic  1.384  0.020  1.384
 OX5  C3   H3    single    0.930  0.020  1.080
 OX5  C3   C4    aromatic  1.393  0.020  1.393
 OX5  C4   C7    single    1.455  0.020  1.455
 OX5  C4   C5    aromatic  1.400  0.020  1.400
 OX5  C5   H5    single    0.930  0.020  1.080
 OX5  C5   C6    aromatic  1.378  0.020  1.378
 OX5  C6   H6    single    0.930  0.020  1.080
 OX5  C7   H7    single    0.930  0.020  1.080
 OX5  C7   N8    double    1.271  0.020  1.271
 OX5  N8   O9    single    1.385  0.020  1.385
 OX5  O9   C10   single    1.349  0.020  1.349
 OX5  C10  O2    double    1.200  0.020  1.200
 OX5  C10  C8    single    1.502  0.020  1.502
 OX5  C8   H81   single    0.970  0.020  1.090
 OX5  C8   H82   single    0.970  0.020  1.090
 OX5  C8   C12   single    1.547  0.020  1.547
 OX5  C9   C12   single    1.529  0.020  1.529
 OX5  C9   H91   single    0.970  0.020  1.090
 OX5  C9   H92   single    0.970  0.020  1.090
 OX5  C9   H93   single    0.970  0.020  1.090
 OX5  C11  C12   single    1.529  0.020  1.529
 OX5  C11  H111  single    0.970  0.020  1.090
 OX5  C11  H112  single    0.970  0.020  1.090
 OX5  C11  H113  single    0.970  0.020  1.090
 OX5  C12  C13   single    1.530  0.020  1.530
 OX5  C13  H131  single    0.970  0.020  1.090
 OX5  C13  H132  single    0.970  0.020  1.090
 OX5  C13  H133  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
 OX5  HO1   O1   C1    110.72  3.000
 OX5  C6    C1   C2    119.63  3.000
 OX5  C6    C1   O1    117.55  3.000
 OX5  C2    C1   O1    122.81  3.000
 OX5  H2    C2   C3    119.84  3.000
 OX5  C3    C2   C1    119.76  3.000
 OX5  H2    C2   C1    120.40  3.000
 OX5  H3    C3   C4    119.81  3.000
 OX5  C4    C3   C2    121.19  3.000
 OX5  H3    C3   C2    119.00  3.000
 OX5  C7    C4   C5    122.70  3.000
 OX5  C5    C4   C3    118.46  3.000
 OX5  C7    C4   C3    118.84  3.000
 OX5  H5    C5   C6    119.13  3.000
 OX5  C6    C5   C4    120.89  3.000
 OX5  H5    C5   C4    119.98  3.000
 OX5  H6    C6   C5    120.29  3.000
 OX5  H6    C6   C1    119.64  3.000
 OX5  C5    C6   C1    120.07  3.000
 OX5  H7    C7   N8    121.98  3.000
 OX5  N8    C7   C4    120.93  3.000
 OX5  H7    C7   C4    117.09  3.000
 OX5  O9    N8   C7    110.25  3.000
 OX5  C10   O9   N8    114.31  3.000
 OX5  O2    C10  C8    125.88  3.000
 OX5  C8    C10  O9    110.51  3.000
 OX5  O2    C10  O9    123.60  3.000
 OX5  H82   C8   H81   107.54  3.000
 OX5  H82   C8   C12   108.70  3.000
 OX5  H81   C8   C12   108.83  3.000
 OX5  C12   C8   C10   114.43  3.000
 OX5  H82   C8   C10   107.22  3.000
 OX5  H81   C8   C10   109.91  3.000
 OX5  H93   C9   H92   107.86  3.000
 OX5  H93   C9   H91   107.07  3.000
 OX5  H92   C9   H91   107.68  3.000
 OX5  H93   C9   C12   112.46  3.000
 OX5  H92   C9   C12   111.51  3.000
 OX5  H91   C9   C12   110.04  3.000
 OX5  H113  C11  H112  107.78  3.000
 OX5  H113  C11  H111  107.80  3.000
 OX5  H112  C11  H111  107.40  3.000
 OX5  H113  C11  C12   111.38  3.000
 OX5  H112  C11  C12   109.90  3.000
 OX5  H111  C11  C12   112.40  3.000
 OX5  C13   C12  C11   108.99  3.000
 OX5  C13   C12  C9    109.06  3.000
 OX5  C11   C12  C9    109.81  3.000
 OX5  C13   C12  C8    106.62  3.000
 OX5  C11   C12  C8    111.33  3.000
 OX5  C9    C12  C8    110.94  3.000
 OX5  H133  C13  H132  107.76  3.000
 OX5  H133  C13  H131  107.76  3.000
 OX5  H132  C13  H131  107.71  3.000
 OX5  H133  C13  C12   111.39  3.000
 OX5  H132  C13  C12   111.38  3.000
 OX5  H131  C13  C12   110.67  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
 OX5  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 OX5  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 OX5  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 OX5  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 OX5  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 OX5  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 OX5  CONST_07  C3    C2   C1   O1    180.00   0.0  0
 OX5  CONST_08  C5    C6   C1   O1    180.00   0.0  0
 OX5  CONST_09  C7    C4   C3   C2    180.00   0.0  0
 OX5  CONST_10  C7    C4   C5   C6    180.00   0.0  0
 OX5  CONST_11  H3    C3   C2   C1    180.00   0.0  0
 OX5  CONST_12  H5    C5   C6   C1    180.00   0.0  0
 OX5  CONST_13  H6    C6   C1   C2    180.00   0.0  0
 OX5  CONST_14  H2    C2   C3   C4    180.00   0.0  0
 OX5  Var_01    N8    C7   C4   C3    179.76  30.0  2
 OX5  Var_02    O2    C10  O9   N8     -0.55  30.0  3
 OX5  Var_03    C12   C8   C10  O9     99.04  30.0  3
 OX5  Var_04    C9    C12  C8   C10   -60.38  30.0  3
 OX5  Var_05    H91   C9   C12  C8   -174.51  30.0  3
 OX5  Var_06    H111  C11  C12  C8    -66.52  30.0  3
 OX5  Var_07    H131  C13  C12  C8    179.59  30.0  3

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
 OX5  plan-1  O1   0.020
 OX5  plan-1  C1   0.020
 OX5  plan-1  C2   0.020
 OX5  plan-1  C3   0.020
 OX5  plan-1  C4   0.020
 OX5  plan-1  C5   0.020
 OX5  plan-1  C6   0.020
 OX5  plan-1  C7   0.020
 OX5  plan-1  H2   0.020
 OX5  plan-1  H3   0.020
 OX5  plan-1  H5   0.020
 OX5  plan-1  H6   0.020
 OX5  plan-2  C4   0.020
 OX5  plan-2  C7   0.020
 OX5  plan-2  N8   0.020
 OX5  plan-2  O9   0.020
 OX5  plan-2  H7   0.020
 OX5  plan-3  O9   0.020
 OX5  plan-3  C10  0.020
 OX5  plan-3  C8   0.020
 OX5  plan-3  O2   0.020

