# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 22:02:41 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: 4,4'-[(2-chlorophenyl)carbonimidoyl]diphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(cc1)C(=Nc2ccccc2Cl)c3ccc(O)cc3
#
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
 5G5  5G5  4,4'-[(2-chlorophenyl)carbonimidoyl]diphenol  ligand  37  23  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5G5
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
 5G5  CL1  CL  CL    0  -0.122  -1.6413   2.7715   1.5961
 5G5  C01  C   CR6   0  -0.114  -2.3618   1.9740   0.2359
 5G5  C02  C   CR16  0  -0.218  -3.7307   2.0576   0.0404
 5G5  C03  C   CR16  0  -0.281  -4.3093   1.3980  -1.0338
 5G5  C04  C   CR16  0  -0.245  -3.5107   0.6580  -1.8964
 5G5  C05  C   CR16  0  -0.284  -2.1447   0.5726  -1.6861
 5G5  C06  C   CR6   0   0.289  -1.5406   1.2296  -0.6116
 5G5  N01  N   N     0  -0.413  -0.1634   1.2401  -0.4345
 5G5  C07  C   C     0   0.207   0.5047   0.1747  -0.2120
 5G5  C08  C   CR6   0  -0.026  -0.1218  -1.1427   0.0572
 5G5  C09  C   CR16  0  -0.241  -1.0744  -1.2764   1.0661
 5G5  C10  C   CR16  0  -0.327  -1.6864  -2.4905   1.3129
 5G5  C11  C   CR6   0   0.356  -1.3673  -3.6014   0.5325
 5G5  O01  O   OH1   0  -0.625  -1.9995  -4.7567   0.8008
 5G5  C12  C   CR16  0  -0.372  -0.4180  -3.4803  -0.4803
 5G5  C13  C   CR16  0  -0.255   0.2029  -2.2624  -0.7027
 5G5  C14  C   CR6   0   0.021   1.9753   0.2689  -0.1971
 5G5  C15  C   CR16  0  -0.284   2.7643  -0.7002   0.4219
 5G5  C16  C   CR16  0  -0.372   4.1442  -0.5892   0.4570
 5G5  C17  C   CR6   0   0.360   4.7693   0.5033  -0.1386
 5G5  O02  O   OH1   0  -0.620   6.1010   0.6643  -0.1446
 5G5  C18  C   CR16  0  -0.324   3.9932   1.4835  -0.7626
 5G5  C19  C   CR16  0  -0.263   2.6198   1.3638  -0.7838
 5G5  H1   H   HCR6  0   0.276  -4.3386   2.6342   0.7247
 5G5  H2   H   HCR6  0   0.262  -5.3766   1.4666  -1.1942
 5G5  H3   H   HCR6  0   0.261  -3.9535   0.1431  -2.7388
 5G5  H4   H   HCR6  0   0.267  -1.5249   0.0001  -2.3643
 5G5  H5   H   HCR6  0   0.250  -1.3314  -0.4261   1.6857
 5G5  H6   H   HCR6  0   0.268  -2.4147  -2.5827   2.1086
 5G5  H7   H   HOH1  0   0.477  -1.7016  -5.4535   0.2051
 5G5  H8   H   HCR6  0   0.276  -0.1601  -4.3349  -1.0957
 5G5  H9   H   HCR6  0   0.266   0.9397  -2.1867  -1.4926
 5G5  H10  H   HCR6  0   0.266   2.3038  -1.5524   0.9030
 5G5  H11  H   HCR6  0   0.276   4.7310  -1.3542   0.9519
 5G5  H12  H   HOH1  0   0.478   6.5364  -0.0759   0.2939
 5G5  H13  H   HCR6  0   0.270   4.4759   2.3324  -1.2300
 5G5  H14  H   HCR6  0   0.259   2.0306   2.1295  -1.2705

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
 5G5  C03  C04  aromatic  1.389  0.020  1.389
 5G5  C03  C02  aromatic  1.387  0.020  1.387
 5G5  C04  C05  aromatic  1.385  0.020  1.385
 5G5  C02  C01  aromatic  1.385  0.020  1.385
 5G5  C05  C06  aromatic  1.397  0.020  1.397
 5G5  C01  C06  aromatic  1.395  0.020  1.395
 5G5  C01  CL1  single    1.734  0.020  1.734
 5G5  C06  N01  single    1.389  0.020  1.389
 5G5  N01  C07  double    1.277  0.020  1.277
 5G5  O02  C17  single    1.341  0.020  1.341
 5G5  C16  C17  aromatic  1.393  0.020  1.393
 5G5  C16  C15  aromatic  1.385  0.020  1.385
 5G5  C17  C18  aromatic  1.397  0.020  1.397
 5G5  C15  C14  aromatic  1.395  0.020  1.395
 5G5  C18  C19  aromatic  1.379  0.020  1.379
 5G5  C14  C19  aromatic  1.399  0.020  1.399
 5G5  C14  C07  single    1.474  0.020  1.474
 5G5  C07  C08  single    1.483  0.020  1.483
 5G5  C08  C09  aromatic  1.394  0.020  1.394
 5G5  C08  C13  aromatic  1.392  0.020  1.392
 5G5  C09  C10  aromatic  1.382  0.020  1.382
 5G5  C13  C12  aromatic  1.385  0.020  1.385
 5G5  C10  C11  aromatic  1.395  0.020  1.395
 5G5  C12  C11  aromatic  1.393  0.020  1.393
 5G5  C11  O01  single    1.344  0.020  1.344
 5G5  C02  H1   single    0.930  0.020  1.080
 5G5  C03  H2   single    0.930  0.020  1.080
 5G5  C04  H3   single    0.930  0.020  1.080
 5G5  C05  H4   single    0.930  0.020  1.080
 5G5  C09  H5   single    0.930  0.020  1.080
 5G5  C10  H6   single    0.930  0.020  1.080
 5G5  O01  H7   single    0.850  0.020  0.980
 5G5  C12  H8   single    0.930  0.020  1.080
 5G5  C13  H9   single    0.930  0.020  1.080
 5G5  C15  H10  single    0.930  0.020  1.080
 5G5  C16  H11  single    0.930  0.020  1.080
 5G5  O02  H12  single    0.850  0.020  0.980
 5G5  C18  H13  single    0.930  0.020  1.080
 5G5  C19  H14  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
 5G5  C06  C01  C02  121.88  3.000
 5G5  C06  C01  CL1  118.51  3.000
 5G5  C02  C01  CL1  119.58  3.000
 5G5  H1   C02  C03  120.60  3.000
 5G5  H1   C02  C01  119.88  3.000
 5G5  C03  C02  C01  119.52  3.000
 5G5  H2   C03  C04  120.60  3.000
 5G5  H2   C03  C02  119.76  3.000
 5G5  C04  C03  C02  119.64  3.000
 5G5  H3   C04  C05  119.51  3.000
 5G5  H3   C04  C03  120.11  3.000
 5G5  C05  C04  C03  120.37  3.000
 5G5  H4   C05  C06  118.88  3.000
 5G5  H4   C05  C04  120.15  3.000
 5G5  C06  C05  C04  120.96  3.000
 5G5  N01  C06  C05  122.04  3.000
 5G5  N01  C06  C01  120.16  3.000
 5G5  C05  C06  C01  117.62  3.000
 5G5  C07  N01  C06  122.33  3.000
 5G5  C14  C07  C08  118.45  3.000
 5G5  C08  C07  N01  123.47  3.000
 5G5  C14  C07  N01  118.06  3.000
 5G5  C13  C08  C09  118.52  3.000
 5G5  C13  C08  C07  121.13  3.000
 5G5  C09  C08  C07  120.34  3.000
 5G5  H5   C09  C10  118.85  3.000
 5G5  H5   C09  C08  120.06  3.000
 5G5  C10  C09  C08  121.08  3.000
 5G5  H6   C10  C11  119.83  3.000
 5G5  H6   C10  C09  120.27  3.000
 5G5  C11  C10  C09  119.90  3.000
 5G5  C12  C11  O01  122.70  3.000
 5G5  O01  C11  C10  117.73  3.000
 5G5  C12  C11  C10  119.57  3.000
 5G5  H7   O01  C11  110.65  3.000
 5G5  H8   C12  C13  119.69  3.000
 5G5  H8   C12  C11  120.41  3.000
 5G5  C13  C12  C11  119.90  3.000
 5G5  H9   C13  C12  118.93  3.000
 5G5  H9   C13  C08  120.05  3.000
 5G5  C12  C13  C08  121.01  3.000
 5G5  C19  C14  C15  117.98  3.000
 5G5  C19  C14  C07  120.36  3.000
 5G5  C15  C14  C07  121.64  3.000
 5G5  H10  C15  C16  118.43  3.000
 5G5  H10  C15  C14  120.27  3.000
 5G5  C16  C15  C14  121.29  3.000
 5G5  H11  C16  C17  120.40  3.000
 5G5  H11  C16  C15  119.64  3.000
 5G5  C17  C16  C15  119.96  3.000
 5G5  C18  C17  O02  117.72  3.000
 5G5  C18  C17  C16  119.47  3.000
 5G5  O02  C17  C16  122.80  3.000
 5G5  H12  O02  C17  110.74  3.000
 5G5  H13  C18  C19  120.37  3.000
 5G5  H13  C18  C17  119.68  3.000
 5G5  C19  C18  C17  119.95  3.000
 5G5  H14  C19  C18  119.21  3.000
 5G5  H14  C19  C14  119.44  3.000
 5G5  C18  C19  C14  121.35  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
 5G5  CONST_01  C04  C03  C02  C01    0.00   0.0  0
 5G5  CONST_02  C04  C05  C06  C01    0.00   0.0  0
 5G5  CONST_03  C05  C04  C03  C02    0.00   0.0  0
 5G5  CONST_04  C05  C06  C01  C02    0.00   0.0  0
 5G5  CONST_05  C06  C05  C04  C03    0.00   0.0  0
 5G5  CONST_06  C06  C01  C02  C03    0.00   0.0  0
 5G5  CONST_07  C11  C10  C09  C08    0.00   0.0  0
 5G5  CONST_08  C11  C12  C13  C08    0.00   0.0  0
 5G5  CONST_09  C12  C13  C08  C09    0.00   0.0  0
 5G5  CONST_10  C12  C11  C10  C09    0.00   0.0  0
 5G5  CONST_11  C13  C08  C09  C10    0.00   0.0  0
 5G5  CONST_12  C13  C12  C11  C10    0.00   0.0  0
 5G5  CONST_13  C17  C16  C15  C14    0.00   0.0  0
 5G5  CONST_14  C17  C18  C19  C14    0.00   0.0  0
 5G5  CONST_15  C18  C17  C16  C15    0.00   0.0  0
 5G5  CONST_16  C18  C19  C14  C15    0.00   0.0  0
 5G5  CONST_17  C19  C18  C17  C16    0.00   0.0  0
 5G5  CONST_18  C19  C14  C15  C16    0.00   0.0  0
 5G5  CONST_19  C03  C02  C01  CL1  180.00   0.0  0
 5G5  CONST_20  C05  C06  C01  CL1  180.00   0.0  0
 5G5  CONST_21  N01  C06  C01  C02  180.00   0.0  0
 5G5  CONST_22  N01  C06  C05  C04  180.00   0.0  0
 5G5  CONST_23  C16  C15  C14  C07  180.00   0.0  0
 5G5  CONST_24  C18  C19  C14  C07  180.00   0.0  0
 5G5  CONST_25  C10  C09  C08  C07  180.00   0.0  0
 5G5  CONST_26  C12  C13  C08  C07  180.00   0.0  0
 5G5  CONST_27  O01  C11  C10  C09  180.00   0.0  0
 5G5  CONST_28  C13  C12  C11  O01  180.00   0.0  0
 5G5  CONST_29  O02  C17  C16  C15  180.00   0.0  0
 5G5  CONST_30  C19  C18  C17  O02  180.00   0.0  0
 5G5  CONST_31  H2   C03  C02  C01  180.00   0.0  0
 5G5  CONST_32  H4   C05  C06  C01  180.00   0.0  0
 5G5  CONST_33  H3   C04  C03  C02  180.00   0.0  0
 5G5  CONST_34  H1   C02  C03  C04  180.00   0.0  0
 5G5  CONST_35  H6   C10  C09  C08  180.00   0.0  0
 5G5  CONST_36  H8   C12  C13  C08  180.00   0.0  0
 5G5  CONST_37  H9   C13  C08  C09  180.00   0.0  0
 5G5  CONST_38  H5   C09  C10  C11  180.00   0.0  0
 5G5  CONST_39  H11  C16  C15  C14  180.00   0.0  0
 5G5  CONST_40  H13  C18  C19  C14  180.00   0.0  0
 5G5  CONST_41  H14  C19  C14  C15  180.00   0.0  0
 5G5  CONST_42  H10  C15  C16  C17  180.00   0.0  0
 5G5  Var_01    C15  C14  C07  C08  -18.77  30.0  2
 5G5  Var_02    C14  C07  C08  C09  125.45  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
 5G5  plan-1  CL1  0.020
 5G5  plan-1  C01  0.020
 5G5  plan-1  C02  0.020
 5G5  plan-1  C03  0.020
 5G5  plan-1  C04  0.020
 5G5  plan-1  C05  0.020
 5G5  plan-1  C06  0.020
 5G5  plan-1  N01  0.020
 5G5  plan-1  H1   0.020
 5G5  plan-1  H2   0.020
 5G5  plan-1  H3   0.020
 5G5  plan-1  H4   0.020
 5G5  plan-2  C07  0.020
 5G5  plan-2  C08  0.020
 5G5  plan-2  C09  0.020
 5G5  plan-2  C10  0.020
 5G5  plan-2  C11  0.020
 5G5  plan-2  O01  0.020
 5G5  plan-2  C12  0.020
 5G5  plan-2  C13  0.020
 5G5  plan-2  H5   0.020
 5G5  plan-2  H6   0.020
 5G5  plan-2  H8   0.020
 5G5  plan-2  H9   0.020
 5G5  plan-3  C07  0.020
 5G5  plan-3  C14  0.020
 5G5  plan-3  C15  0.020
 5G5  plan-3  C16  0.020
 5G5  plan-3  C17  0.020
 5G5  plan-3  O02  0.020
 5G5  plan-3  C18  0.020
 5G5  plan-3  C19  0.020
 5G5  plan-3  H10  0.020
 5G5  plan-3  H11  0.020
 5G5  plan-3  H13  0.020
 5G5  plan-3  H14  0.020
 5G5  plan-4  C06  0.020
 5G5  plan-4  N01  0.020
 5G5  plan-4  C07  0.020
 5G5  plan-4  C08  0.020
 5G5  plan-4  C14  0.020

