# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 17:29:05 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: 2-chloro-4-[(E)-(hydroxyimino)methyl][1,1'-biphenyl]-3,4'-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O\N=C\c1ccc(c2ccc(O)cc2)c(Cl)c1O
#
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
 7EL  7EL  2-chloro-4-[(E)-(hydroxyimino)methyl][1,1'-biphenyl]-3,4'-diol  ligand  28  18  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7EL
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
 7EL  O01  O   OH1   0  -0.629   5.9317   0.4003   0.0180
 7EL  C02  C   CR6   0   0.350   4.5864   0.3923   0.0665
 7EL  C03  C   CR16  0  -0.327   3.8974   1.2071  -0.8287
 7EL  C04  C   CR16  0  -0.278   2.5133   1.2330  -0.8130
 7EL  C05  C   CR6   0   0.037   1.7827   0.4473   0.0775
 7EL  C06  C   CR6   0   0.147   0.3083   0.5289   0.0973
 7EL  C07  C   CR6   0  -0.236  -0.5131  -0.5861  -0.0496
 7EL  CL   CL  CL    0  -0.103   0.1565  -2.1573  -0.3244
 7EL  C09  C   CR6   0   0.445  -1.9071  -0.4897  -0.0257
 7EL  O10  O   OH1   0  -0.612  -2.6185  -1.6021  -0.1828
 7EL  C11  C   CR6   0  -0.110  -2.4988   0.7738   0.1528
 7EL  C12  C   C1    0   0.011  -3.9422   0.9542   0.1893
 7EL  N13  N   N     0  -0.188  -4.7254  -0.0376   0.0390
 7EL  O14  O   OH1   0  -0.534  -6.0413   0.2823   0.0965
 7EL  C15  C   CR16  0  -0.289  -1.6761   1.8904   0.2893
 7EL  C16  C   CR16  0  -0.333  -0.3024   1.7750   0.2611
 7EL  C17  C   CR16  0  -0.267   2.4857  -0.3613   0.9681
 7EL  C18  C   CR16  0  -0.373   3.8699  -0.3894   0.9705
 7EL  H1   H   HOH1  0   0.475   6.2971  -0.1920   0.6845
 7EL  H2   H   HCR6  0   0.266   4.4472   1.8155  -1.5357
 7EL  H3   H   HCR6  0   0.258   1.9931   1.8697  -1.5184
 7EL  H4   H   HOH1  0   0.475  -3.5750  -1.3768  -0.1525
 7EL  H5   H   H     0   0.268  -4.3226   1.9627   0.3472
 7EL  H6   H   HOH1  0   0.483  -6.5024  -0.5497  -0.0562
 7EL  H7   H   HCR6  0   0.268  -2.1286   2.8643   0.4293
 7EL  H8   H   HCR6  0   0.262   0.3171   2.6527   0.3860
 7EL  H9   H   HCR6  0   0.259   1.9510  -0.9650   1.6897
 7EL  H10  H   HCR6  0   0.274   4.3904  -1.0185   1.6838

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
 7EL  C18  C17  aromatic  1.385  0.020  1.385
 7EL  C18  C02  aromatic  1.393  0.020  1.393
 7EL  O01  C02  single    1.346  0.020  1.346
 7EL  C17  C05  aromatic  1.393  0.020  1.393
 7EL  C02  C03  aromatic  1.393  0.020  1.393
 7EL  C05  C06  single    1.477  0.020  1.477
 7EL  C05  C04  aromatic  1.394  0.020  1.394
 7EL  C16  C15  aromatic  1.379  0.020  1.379
 7EL  C16  C06  aromatic  1.397  0.020  1.397
 7EL  C03  C04  aromatic  1.384  0.020  1.384
 7EL  C15  C11  aromatic  1.394  0.020  1.394
 7EL  C06  C07  aromatic  1.393  0.020  1.393
 7EL  N13  O14  single    1.355  0.020  1.355
 7EL  N13  C12  double    1.273  0.020  1.273
 7EL  C11  C09  aromatic  1.407  0.020  1.407
 7EL  C11  C12  single    1.455  0.020  1.455
 7EL  C07  C09  aromatic  1.398  0.020  1.398
 7EL  C07  CL   single    1.730  0.020  1.730
 7EL  C09  O10  single    1.330  0.020  1.330
 7EL  O01  H1   single    0.850  0.020  0.980
 7EL  C03  H2   single    0.930  0.020  1.080
 7EL  C04  H3   single    0.930  0.020  1.080
 7EL  O10  H4   single    0.850  0.020  0.980
 7EL  C12  H5   single    0.930  0.020  1.080
 7EL  O14  H6   single    0.850  0.020  0.980
 7EL  C15  H7   single    0.930  0.020  1.080
 7EL  C16  H8   single    0.930  0.020  1.080
 7EL  C17  H9   single    0.930  0.020  1.080
 7EL  C18  H10  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
 7EL  H1   O01  C02  110.51  3.000
 7EL  C18  C02  C03  119.39  3.000
 7EL  C03  C02  O01  117.89  3.000
 7EL  C18  C02  O01  122.72  3.000
 7EL  H2   C03  C04  120.30  3.000
 7EL  H2   C03  C02  119.81  3.000
 7EL  C04  C03  C02  119.88  3.000
 7EL  H3   C04  C05  119.70  3.000
 7EL  H3   C04  C03  118.92  3.000
 7EL  C05  C04  C03  121.37  3.000
 7EL  C17  C05  C06  121.83  3.000
 7EL  C06  C05  C04  120.03  3.000
 7EL  C17  C05  C04  118.09  3.000
 7EL  C16  C06  C07  117.94  3.000
 7EL  C07  C06  C05  122.90  3.000
 7EL  C16  C06  C05  119.16  3.000
 7EL  C09  C07  CL   116.84  3.000
 7EL  CL   C07  C06  121.04  3.000
 7EL  C09  C07  C06  122.09  3.000
 7EL  C11  C09  O10  122.78  3.000
 7EL  O10  C09  C07  118.28  3.000
 7EL  C11  C09  C07  118.93  3.000
 7EL  H4   O10  C09  108.97  3.000
 7EL  C15  C11  C12  118.93  3.000
 7EL  C12  C11  C09  122.13  3.000
 7EL  C15  C11  C09  118.93  3.000
 7EL  H5   C12  N13  121.58  3.000
 7EL  H5   C12  C11  117.70  3.000
 7EL  N13  C12  C11  120.72  3.000
 7EL  O14  N13  C12  114.11  3.000
 7EL  H6   O14  N13  104.72  3.000
 7EL  H7   C15  C16  119.62  3.000
 7EL  H7   C15  C11  119.11  3.000
 7EL  C16  C15  C11  121.27  3.000
 7EL  H8   C16  C15  120.02  3.000
 7EL  H8   C16  C06  119.14  3.000
 7EL  C15  C16  C06  120.83  3.000
 7EL  H9   C17  C18  118.78  3.000
 7EL  H9   C17  C05  120.04  3.000
 7EL  C18  C17  C05  121.16  3.000
 7EL  H10  C18  C17  119.53  3.000
 7EL  H10  C18  C02  120.36  3.000
 7EL  C17  C18  C02  120.10  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
 7EL  CONST_01  C05  C17  C18  C02    0.00   0.0  0
 7EL  CONST_02  C05  C04  C03  C02    0.00   0.0  0
 7EL  CONST_03  C17  C18  C02  C03    0.00   0.0  0
 7EL  CONST_04  C17  C05  C04  C03    0.00   0.0  0
 7EL  CONST_05  C06  C05  C04  C03  180.00   0.0  0
 7EL  CONST_06  C18  C17  C05  C04    0.00   0.0  0
 7EL  CONST_09  C18  C02  C03  C04    0.00   0.0  0
 7EL  CONST_10  C15  C16  C06  C05  180.00   0.0  0
 7EL  CONST_11  C09  C07  C06  C05  180.00   0.0  0
 7EL  CONST_12  C18  C17  C05  C06  180.00   0.0  0
 7EL  CONST_13  C11  C15  C16  C06    0.00   0.0  0
 7EL  CONST_14  C11  C09  C07  C06    0.00   0.0  0
 7EL  CONST_16  C15  C16  C06  C07    0.00   0.0  0
 7EL  CONST_17  C15  C11  C09  C07    0.00   0.0  0
 7EL  CONST_18  C16  C15  C11  C09    0.00   0.0  0
 7EL  CONST_19  C16  C06  C07  C09    0.00   0.0  0
 7EL  CONST_21  C17  C18  C02  O01  180.00   0.0  0
 7EL  CONST_22  C04  C03  C02  O01  180.00   0.0  0
 7EL  CONST_23  CL   C07  C06  C05    0.00   0.0  0
 7EL  CONST_24  O10  C09  C07  C06  180.00   0.0  0
 7EL  CONST_25  C12  C11  C09  C07  180.00   0.0  0
 7EL  CONST_26  C16  C06  C07  CL   180.00   0.0  0
 7EL  CONST_27  C11  C09  C07  CL   180.00   0.0  0
 7EL  CONST_28  C15  C11  C09  O10  180.00   0.0  0
 7EL  CONST_29  C16  C15  C11  C12  180.00   0.0  0
 7EL  CONST_30  H9   C17  C18  C02  180.00   0.0  0
 7EL  CONST_31  H3   C04  C03  C02  180.00   0.0  0
 7EL  CONST_32  H10  C18  C02  C03  180.00   0.0  0
 7EL  CONST_33  H8   C16  C06  C05    0.00   0.0  0
 7EL  CONST_34  H2   C03  C04  C05  180.00   0.0  0
 7EL  CONST_35  H7   C15  C16  C06  180.00   0.0  0
 7EL  Var_01    N13  C12  C11  C09   -1.06  30.0  2

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
 7EL  plan-1  C05  0.020
 7EL  plan-1  C06  0.020
 7EL  plan-1  C07  0.020
 7EL  plan-1  CL   0.020
 7EL  plan-1  C09  0.020
 7EL  plan-1  O10  0.020
 7EL  plan-1  C11  0.020
 7EL  plan-1  C12  0.020
 7EL  plan-1  C15  0.020
 7EL  plan-1  C16  0.020
 7EL  plan-1  H7   0.020
 7EL  plan-1  H8   0.020
 7EL  plan-2  O01  0.020
 7EL  plan-2  C02  0.020
 7EL  plan-2  C03  0.020
 7EL  plan-2  C04  0.020
 7EL  plan-2  C05  0.020
 7EL  plan-2  C06  0.020
 7EL  plan-2  C17  0.020
 7EL  plan-2  C18  0.020
 7EL  plan-2  H2   0.020
 7EL  plan-2  H3   0.020
 7EL  plan-2  H9   0.020
 7EL  plan-2  H10  0.020
 7EL  plan-3  C11  0.020
 7EL  plan-3  C12  0.020
 7EL  plan-3  N13  0.020
 7EL  plan-3  O14  0.020
 7EL  plan-3  H5   0.020

