# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 03:07:48 2020
#   Inital geometry file: a 105 line input string
#   Ligand name: 4-[(E)-[(2-chlorophenyl)imino](4-hydroxyphenyl)methyl]benzene-1,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(cc1)C(=Nc2ccccc2Cl)c3ccc(O)cc3O
#
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
 5G3  5G3  4-[(E)-[(2-chlorophenyl)imino](4-hydroxyphenyl)methyl]benzene-1,3-diol  ligand  38  24  .  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_5G3
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
 5G3  O01  O   OH1   0  -0.608   2.4922   4.6639  -0.7730
 5G3  C02  C   CR6   0   0.370   1.7460   3.5761  -0.5128
 5G3  C03  C   CR16  0  -0.343   0.8130   3.5269   0.5186
 5G3  C04  C   CR16  0  -0.237   0.0736   2.3748   0.7278
 5G3  C05  C   CR6   0  -0.036   0.2596   1.2532  -0.0718
 5G3  C06  C   C     0   0.359  -0.4754  -0.0097   0.1783
 5G3  C07  C   CR6   0  -0.149  -1.9288  -0.0356   0.0726
 5G3  C08  C   CR16  0  -0.280  -2.6486   1.0803  -0.3713
 5G3  C09  C   CR16  0  -0.377  -4.0213   1.0836  -0.4634
 5G3  C10  C   CR6   0   0.389  -4.7292  -0.0677  -0.1042
 5G3  O11  O   OH1   0  -0.602  -6.0672  -0.1344  -0.1614
 5G3  C12  C   CR16  0  -0.426  -4.0533  -1.2018   0.3182
 5G3  C13  C   CR6   0   0.400  -2.6644  -1.2062   0.3970
 5G3  O14  O   OH1   0  -0.625  -2.0709  -2.3295   0.7765
 5G3  N15  N   N     0  -0.591   0.1362  -1.1057   0.4645
 5G3  C16  C   CR6   0   0.328   1.5089  -1.1772   0.6918
 5G3  C17  C   CR6   0  -0.102   2.2975  -2.0071  -0.1040
 5G3  CL1  CL  CL    0  -0.110   1.5651  -2.8121  -1.4487
 5G3  C19  C   CR16  0  -0.198   3.6515  -2.1681   0.1374
 5G3  C20  C   CR16  0  -0.247   4.2405  -1.4991   1.1984
 5G3  C21  C   CR16  0  -0.220   3.4717  -0.6729   2.0056
 5G3  C22  C   CR16  0  -0.252   2.1200  -0.5144   1.7551
 5G3  C23  C   CR16  0  -0.222   1.2024   1.3102  -1.0958
 5G3  C24  C   CR16  0  -0.301   1.9332   2.4589  -1.3244
 5G3  H1   H   HOH1  0   0.451   2.2665   5.3848  -0.1789
 5G3  H2   H   HCR6  0   0.243   0.6569   4.3815   1.1663
 5G3  H3   H   HCR6  0   0.251  -0.6437   2.3554   1.5384
 5G3  H5   H   HCR6  0   0.262  -2.1148   1.9730  -0.6661
 5G3  H6   H   HCR6  0   0.239  -4.5358   1.9681  -0.8171
 5G3  H7   H   HOH1  0   0.451  -6.4380   0.7002  -0.4608
 5G3  H8   H   HCR6  0   0.255  -4.6030  -2.0969   0.5800
 5G3  H9   H   HOH1  0   0.477  -1.0857  -2.1726   0.7208
 5G3  H11  H   HCR6  0   0.255   4.2409  -2.8132  -0.4989
 5G3  H12  H   HCR6  0   0.236   5.2965  -1.6284   1.3907
 5G3  H13  H   HCR6  0   0.232   3.9249  -0.1510   2.8375
 5G3  H14  H   HCR6  0   0.246   1.5179   0.1209   2.3909
 5G3  H15  H   HCR6  0   0.239   1.3606   0.4481  -1.7320
 5G3  H16  H   HCR6  0   0.244   2.6571   2.4964  -2.1278

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
 5G3  C20  C21  aromatic  1.388  0.020  1.388
 5G3  C20  C19  aromatic  1.386  0.020  1.386
 5G3  C21  C22  aromatic  1.384  0.020  1.384
 5G3  C19  C17  aromatic  1.385  0.020  1.385
 5G3  C22  C16  aromatic  1.394  0.020  1.394
 5G3  C17  C16  aromatic  1.394  0.020  1.394
 5G3  C17  CL1  single    1.730  0.020  1.730
 5G3  C16  N15  single    1.393  0.020  1.393
 5G3  N15  C06  double    1.287  0.020  1.287
 5G3  O01  C02  single    1.345  0.020  1.345
 5G3  C24  C02  aromatic  1.394  0.020  1.394
 5G3  C24  C23  aromatic  1.381  0.020  1.381
 5G3  C02  C03  aromatic  1.392  0.020  1.392
 5G3  C23  C05  aromatic  1.393  0.020  1.393
 5G3  C03  C04  aromatic  1.385  0.020  1.385
 5G3  C05  C04  aromatic  1.390  0.020  1.390
 5G3  C05  C06  single    1.482  0.020  1.482
 5G3  C06  C07  single    1.457  0.020  1.457
 5G3  O14  C13  single    1.326  0.020  1.326
 5G3  C07  C13  aromatic  1.420  0.020  1.420
 5G3  C07  C08  aromatic  1.400  0.020  1.400
 5G3  C13  C12  aromatic  1.391  0.020  1.391
 5G3  C08  C09  aromatic  1.376  0.020  1.376
 5G3  C12  C10  aromatic  1.386  0.020  1.386
 5G3  C09  C10  aromatic  1.398  0.020  1.398
 5G3  C10  O11  single    1.341  0.020  1.341
 5G3  O01  H1   single    0.850  0.020  0.980
 5G3  C03  H2   single    0.930  0.020  1.080
 5G3  C04  H3   single    0.930  0.020  1.080
 5G3  C08  H5   single    0.930  0.020  1.080
 5G3  C09  H6   single    0.930  0.020  1.080
 5G3  O11  H7   single    0.850  0.020  0.980
 5G3  C12  H8   single    0.930  0.020  1.080
 5G3  O14  H9   single    0.850  0.020  0.980
 5G3  C19  H11  single    0.930  0.020  1.080
 5G3  C20  H12  single    0.930  0.020  1.080
 5G3  C21  H13  single    0.930  0.020  1.080
 5G3  C22  H14  single    0.930  0.020  1.080
 5G3  C23  H15  single    0.930  0.020  1.080
 5G3  C24  H16  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
 5G3  H1   O01  C02  110.91  3.000
 5G3  C24  C02  C03  119.56  3.000
 5G3  C03  C02  O01  122.96  3.000
 5G3  C24  C02  O01  117.47  3.000
 5G3  H2   C03  C04  119.28  3.000
 5G3  H2   C03  C02  120.77  3.000
 5G3  C04  C03  C02  119.95  3.000
 5G3  H3   C04  C05  120.33  3.000
 5G3  H3   C04  C03  118.80  3.000
 5G3  C05  C04  C03  120.86  3.000
 5G3  C23  C05  C06  119.63  3.000
 5G3  C06  C05  C04  121.60  3.000
 5G3  C23  C05  C04  118.72  3.000
 5G3  N15  C06  C07  118.34  3.000
 5G3  C07  C06  C05  119.83  3.000
 5G3  N15  C06  C05  121.82  3.000
 5G3  C13  C07  C08  117.58  3.000
 5G3  C08  C07  C06  121.43  3.000
 5G3  C13  C07  C06  120.98  3.000
 5G3  H5   C08  C09  118.19  3.000
 5G3  H5   C08  C07  119.39  3.000
 5G3  C09  C08  C07  122.42  3.000
 5G3  H6   C09  C10  121.06  3.000
 5G3  H6   C09  C08  119.87  3.000
 5G3  C10  C09  C08  119.07  3.000
 5G3  C12  C10  O11  117.31  3.000
 5G3  O11  C10  C09  122.35  3.000
 5G3  C12  C10  C09  120.34  3.000
 5G3  H7   O11  C10  110.80  3.000
 5G3  H8   C12  C13  119.38  3.000
 5G3  H8   C12  C10  120.18  3.000
 5G3  C13  C12  C10  120.44  3.000
 5G3  O14  C13  C12  117.76  3.000
 5G3  C12  C13  C07  120.11  3.000
 5G3  O14  C13  C07  122.13  3.000
 5G3  H9   O14  C13  107.00  3.000
 5G3  C16  N15  C06  123.23  3.000
 5G3  C22  C16  C17  118.06  3.000
 5G3  C17  C16  N15  119.65  3.000
 5G3  C22  C16  N15  122.14  3.000
 5G3  C19  C17  CL1  119.69  3.000
 5G3  CL1  C17  C16  118.77  3.000
 5G3  C19  C17  C16  121.52  3.000
 5G3  H11  C19  C20  120.47  3.000
 5G3  H11  C19  C17  120.00  3.000
 5G3  C20  C19  C17  119.53  3.000
 5G3  H12  C20  C21  120.59  3.000
 5G3  H12  C20  C19  119.58  3.000
 5G3  C21  C20  C19  119.83  3.000
 5G3  H13  C21  C22  119.56  3.000
 5G3  H13  C21  C20  120.17  3.000
 5G3  C22  C21  C20  120.27  3.000
 5G3  H14  C22  C21  120.30  3.000
 5G3  H14  C22  C16  118.91  3.000
 5G3  C21  C22  C16  120.78  3.000
 5G3  H15  C23  C24  119.19  3.000
 5G3  H15  C23  C05  119.88  3.000
 5G3  C24  C23  C05  120.93  3.000
 5G3  H16  C24  C23  120.39  3.000
 5G3  H16  C24  C02  119.64  3.000
 5G3  C23  C24  C02  119.97  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
 5G3  CONST_01  C05  C23  C24  C02     0.00   0.0  0
 5G3  CONST_02  C05  C04  C03  C02     0.00   0.0  0
 5G3  CONST_03  C23  C24  C02  C03     0.00   0.0  0
 5G3  CONST_04  C23  C05  C04  C03     0.00   0.0  0
 5G3  CONST_05  C24  C02  C03  C04     0.00   0.0  0
 5G3  CONST_06  C24  C23  C05  C04     0.00   0.0  0
 5G3  CONST_07  C10  C12  C13  C07     0.00   0.0  0
 5G3  CONST_08  C10  C09  C08  C07     0.00   0.0  0
 5G3  CONST_09  C12  C13  C07  C08     0.00   0.0  0
 5G3  CONST_10  C12  C10  C09  C08     0.00   0.0  0
 5G3  CONST_11  C13  C07  C08  C09     0.00   0.0  0
 5G3  CONST_12  C13  C12  C10  C09     0.00   0.0  0
 5G3  CONST_13  C20  C21  C22  C16     0.00   0.0  0
 5G3  CONST_14  C20  C19  C17  C16     0.00   0.0  0
 5G3  CONST_15  C21  C20  C19  C17     0.00   0.0  0
 5G3  CONST_16  C21  C22  C16  C17     0.00   0.0  0
 5G3  CONST_17  C22  C21  C20  C19     0.00   0.0  0
 5G3  CONST_18  C22  C16  C17  C19     0.00   0.0  0
 5G3  CONST_19  C23  C24  C02  O01   180.00   0.0  0
 5G3  CONST_20  C04  C03  C02  O01   180.00   0.0  0
 5G3  CONST_21  C06  C05  C04  C03   180.00   0.0  0
 5G3  CONST_22  C24  C23  C05  C06   180.00   0.0  0
 5G3  CONST_23  C12  C13  C07  C06   180.00   0.0  0
 5G3  CONST_24  C09  C08  C07  C06   180.00   0.0  0
 5G3  CONST_25  O14  C13  C07  C08   180.00   0.0  0
 5G3  CONST_26  O11  C10  C09  C08   180.00   0.0  0
 5G3  CONST_27  O14  C13  C12  C10   180.00   0.0  0
 5G3  CONST_28  C13  C12  C10  O11   180.00   0.0  0
 5G3  CONST_29  C21  C22  C16  N15   180.00   0.0  0
 5G3  CONST_30  C19  C17  C16  N15   180.00   0.0  0
 5G3  CONST_31  C20  C19  C17  CL1   180.00   0.0  0
 5G3  CONST_32  C22  C16  C17  CL1   180.00   0.0  0
 5G3  CONST_33  H15  C23  C24  C02   180.00   0.0  0
 5G3  CONST_34  H3   C04  C03  C02   180.00   0.0  0
 5G3  CONST_35  H16  C24  C02  C03   180.00   0.0  0
 5G3  CONST_36  H2   C03  C04  C05   180.00   0.0  0
 5G3  CONST_37  H8   C12  C13  C07   180.00   0.0  0
 5G3  CONST_38  H6   C09  C08  C07   180.00   0.0  0
 5G3  CONST_39  H5   C08  C09  C10   180.00   0.0  0
 5G3  CONST_40  H13  C21  C22  C16   180.00   0.0  0
 5G3  CONST_41  H11  C19  C17  C16   180.00   0.0  0
 5G3  CONST_42  H12  C20  C19  C17   180.00   0.0  0
 5G3  CONST_43  H14  C22  C16  C17   180.00   0.0  0
 5G3  Var_01    C07  C06  C05  C04    62.77  30.0  2
 5G3  Var_02    C13  C07  C06  C05  -175.59  30.0  2
 5G3  Var_03    C22  C16  N15  C06    63.28  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
 5G3  plan-1  C06  0.020
 5G3  plan-1  C07  0.020
 5G3  plan-1  C08  0.020
 5G3  plan-1  C09  0.020
 5G3  plan-1  C10  0.020
 5G3  plan-1  O11  0.020
 5G3  plan-1  C12  0.020
 5G3  plan-1  C13  0.020
 5G3  plan-1  O14  0.020
 5G3  plan-1  H5   0.020
 5G3  plan-1  H6   0.020
 5G3  plan-1  H8   0.020
 5G3  plan-2  N15  0.020
 5G3  plan-2  C16  0.020
 5G3  plan-2  C17  0.020
 5G3  plan-2  CL1  0.020
 5G3  plan-2  C19  0.020
 5G3  plan-2  C20  0.020
 5G3  plan-2  C21  0.020
 5G3  plan-2  C22  0.020
 5G3  plan-2  H11  0.020
 5G3  plan-2  H12  0.020
 5G3  plan-2  H13  0.020
 5G3  plan-2  H14  0.020
 5G3  plan-3  O01  0.020
 5G3  plan-3  C02  0.020
 5G3  plan-3  C03  0.020
 5G3  plan-3  C04  0.020
 5G3  plan-3  C05  0.020
 5G3  plan-3  C06  0.020
 5G3  plan-3  C23  0.020
 5G3  plan-3  C24  0.020
 5G3  plan-3  H2   0.020
 5G3  plan-3  H3   0.020
 5G3  plan-3  H15  0.020
 5G3  plan-3  H16  0.020
 5G3  plan-4  C05  0.020
 5G3  plan-4  C06  0.020
 5G3  plan-4  C07  0.020
 5G3  plan-4  N15  0.020
 5G3  plan-4  C16  0.020

