# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 19:25:27 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: 4-[(1E)-N-hydroxyethanimidoyl]benzene-1,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C\C(=N/O)c1ccc(O)cc1O
#
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
 ODO  ODO  4-[(1E)-N-hydroxyethanimidoyl]benzene-1,3-diol  ligand  21  12  .  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_ODO
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
 ODO  O11   O  OH1   0  -0.543   3.7023   0.5127   0.0173
 ODO  C8    C  CH3   0  -0.782   2.2966  -1.8137   0.0872
 ODO  C7    C  C     0   0.325   1.6814  -0.4514  -0.0049
 ODO  C2    C  CR6   0  -0.134   0.2161  -0.3291  -0.0641
 ODO  C3    C  CR6   0   0.369  -0.4395   0.9204  -0.1545
 ODO  C4    C  CR16  0  -0.480  -1.8299   0.9835  -0.2127
 ODO  C5    C  CR6   0   0.374  -2.5935  -0.1741  -0.1816
 ODO  O12   O  OH1   0  -0.627  -3.9354  -0.1498  -0.2367
 ODO  C6    C  CR16  0  -0.352  -1.9675  -1.4182  -0.0906
 ODO  C1    C  CR16  0  -0.306  -0.5907  -1.4719  -0.0341
 ODO  N     N  N     0  -0.250   2.3482   0.6411  -0.0371
 ODO  H11   H  HOH1  0   0.480   4.0243   1.4199  -0.0137
 ODO  H81C  H  HCH3  0   0.266   1.9975  -2.4229  -0.7662
 ODO  H82C  H  HCH3  0   0.281   3.3807  -1.7826   0.1149
 ODO  H83C  H  HCH3  0   0.267   1.9496  -2.3255   0.9854
 ODO  H1    H  HCR6  0   0.265  -0.1299  -2.4480   0.0366
 ODO  H10   H  HOH1  0   0.469   1.1845   1.8835  -0.1431
 ODO  H4    H  HCR6  0   0.275  -2.3039   1.9566  -0.2852
 ODO  H12   H  HOH1  0   0.477  -4.2553   0.7570  -0.3057
 ODO  H6    H  HCR6  0   0.263  -2.5566  -2.3253  -0.0665
 ODO  O10   O  OH1   0  -0.636   0.2182   2.0806  -0.1891

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
 ODO  O11  N     single    1.361  0.020  1.361
 ODO  C8   C7    single    1.498  0.020  1.498
 ODO  C7   C2    single    1.472  0.020  1.472
 ODO  C7   N     double    1.280  0.020  1.280
 ODO  C2   C3    aromatic  1.414  0.020  1.414
 ODO  C2   C1    aromatic  1.399  0.020  1.399
 ODO  O10  C3    single    1.334  0.020  1.334
 ODO  C3   C4    aromatic  1.393  0.020  1.393
 ODO  C4   C5    aromatic  1.387  0.020  1.387
 ODO  C5   O12   single    1.343  0.020  1.343
 ODO  C5   C6    aromatic  1.396  0.020  1.396
 ODO  C6   C1    aromatic  1.379  0.020  1.379
 ODO  O11  H11   single    0.850  0.020  0.980
 ODO  C8   H81C  single    0.970  0.020  1.090
 ODO  C8   H82C  single    0.970  0.020  1.090
 ODO  C8   H83C  single    0.970  0.020  1.090
 ODO  C1   H1    single    0.930  0.020  1.080
 ODO  O10  H10   single    0.850  0.020  0.980
 ODO  C4   H4    single    0.930  0.020  1.080
 ODO  O12  H12   single    0.850  0.020  0.980
 ODO  C6   H6    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
 ODO  H11   O11  N     104.03  3.000
 ODO  H83C  C8   H82C  108.09  3.000
 ODO  H83C  C8   H81C  107.17  3.000
 ODO  H82C  C8   H81C  108.07  3.000
 ODO  H83C  C8   C7    110.29  3.000
 ODO  H82C  C8   C7    112.70  3.000
 ODO  H81C  C8   C7    110.33  3.000
 ODO  N     C7   C2    116.53  3.000
 ODO  N     C7   C8    124.32  3.000
 ODO  C2    C7   C8    119.15  3.000
 ODO  C1    C2   C3    117.11  3.000
 ODO  C1    C2   C7    120.36  3.000
 ODO  C3    C2   C7    122.53  3.000
 ODO  C4    C3   O10   116.84  3.000
 ODO  C4    C3   C2    120.37  3.000
 ODO  O10   C3   C2    122.79  3.000
 ODO  H4    C4   C5    120.63  3.000
 ODO  H4    C4   C3    118.66  3.000
 ODO  C5    C4   C3    120.71  3.000
 ODO  C6    C5   O12   117.83  3.000
 ODO  C6    C5   C4    119.90  3.000
 ODO  O12   C5   C4    122.27  3.000
 ODO  H12   O12  C5    110.57  3.000
 ODO  H6    C6   C1    120.67  3.000
 ODO  H6    C6   C5    120.30  3.000
 ODO  C1    C6   C5    119.03  3.000
 ODO  H1    C1   C6    117.59  3.000
 ODO  H1    C1   C2    119.52  3.000
 ODO  C6    C1   C2    122.89  3.000
 ODO  C7    N    O11   115.89  3.000
 ODO  H10   O10  C3    107.92  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
 ODO  CONST_01  C5    C4  C3  C2      0.00   0.0  0
 ODO  CONST_02  C5    C6  C1  C2      0.00   0.0  0
 ODO  CONST_03  C6    C1  C2  C3      0.00   0.0  0
 ODO  CONST_04  C6    C5  C4  C3      0.00   0.0  0
 ODO  CONST_05  C1    C2  C3  C4      0.00   0.0  0
 ODO  CONST_06  C1    C6  C5  C4      0.00   0.0  0
 ODO  CONST_07  C4    C3  C2  C7    180.00   0.0  0
 ODO  CONST_08  C6    C1  C2  C7    180.00   0.0  0
 ODO  CONST_09  C1    C2  C3  O10   180.00   0.0  0
 ODO  CONST_10  C5    C4  C3  O10   180.00   0.0  0
 ODO  CONST_11  O12   C5  C4  C3    180.00   0.0  0
 ODO  CONST_12  C1    C6  C5  O12   180.00   0.0  0
 ODO  CONST_13  H4    C4  C3  C2    180.00   0.0  0
 ODO  CONST_14  H6    C6  C1  C2    180.00   0.0  0
 ODO  CONST_15  H1    C1  C2  C3    180.00   0.0  0
 ODO  Var_01    C3    C2  C7  C8   -179.87  30.0  2
 ODO  Var_02    C2    C7  N   O11  -179.95   0.0  2
 ODO  Var_03    H81C  C8  C7  C2     58.54  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
 ODO  plan-1  C7   0.020
 ODO  plan-1  C2   0.020
 ODO  plan-1  C3   0.020
 ODO  plan-1  C4   0.020
 ODO  plan-1  C5   0.020
 ODO  plan-1  O12  0.020
 ODO  plan-1  C6   0.020
 ODO  plan-1  C1   0.020
 ODO  plan-1  H1   0.020
 ODO  plan-1  H4   0.020
 ODO  plan-1  H6   0.020
 ODO  plan-1  O10  0.020
 ODO  plan-2  O11  0.020
 ODO  plan-2  C8   0.020
 ODO  plan-2  C7   0.020
 ODO  plan-2  C2   0.020
 ODO  plan-2  N    0.020

