# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 23:10:23 2020
#   Inital geometry file: a 111 line input string
#   Ligand name: 4-{(E)-(4-hydroxyphenyl)[(2-methylphenyl)imino]methyl}benzene-1,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccccc1N=C(c2ccc(O)cc2)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
 5G4  5G4  4-{(E)-(4-hydroxyphenyl)[(2-methylphenyl)imino]methyl}benzene-1,3-diol  ligand  41  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_5G4
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
 5G4  O01  O  OH1   0  -0.626   2.6103   4.5182  -0.0712
 5G4  C02  C  CR6   0   0.354   1.9300   3.3586  -0.0725
 5G4  C03  C  CR16  0  -0.326   0.8802   3.2184   0.8342
 5G4  C04  C  CR16  0  -0.255   0.1479   2.0455   0.8625
 5G4  C05  C  CR6   0  -0.025   0.4536   0.9818   0.0148
 5G4  C06  C  C     0   0.220  -0.3229  -0.2832   0.0787
 5G4  C07  C  CR6   0  -0.108  -1.7931  -0.1572   0.0406
 5G4  C08  C  CR16  0  -0.252  -2.3769   0.8339  -0.7500
 5G4  C09  C  CR16  0  -0.402  -3.7441   0.9905  -0.8666
 5G4  C10  C  CR6   0   0.371  -4.5809   0.1381  -0.1479
 5G4  O11  O  OH1   0  -0.624  -5.9193   0.2258  -0.1979
 5G4  C12  C  CR16  0  -0.479  -4.0342  -0.8466   0.6668
 5G4  C13  C  CR6   0   0.360  -2.6554  -1.0027   0.7634
 5G4  O14  O  OH1   0  -0.606  -2.1292  -1.9337   1.5711
 5G4  N15  N  N     0  -0.400   0.1998  -1.4450   0.1279
 5G4  C16  C  CR6   0   0.171   1.5652  -1.6597   0.3007
 5G4  C17  C  CR6   0   0.053   2.2484  -2.4319  -0.6508
 5G4  C18  C  CH3   0  -0.724   1.5347  -2.9167  -1.8768
 5G4  C19  C  CR16  0  -0.305   3.5940  -2.7106  -0.4388
 5G4  C20  C  CR16  0  -0.264   4.2618  -2.2585   0.6925
 5G4  C21  C  CR16  0  -0.270   3.5727  -1.5103   1.6365
 5G4  C22  C  CR16  0  -0.269   2.2334  -1.2110   1.4406
 5G4  C23  C  CR16  0  -0.244   1.5033   1.1360  -0.8866
 5G4  C24  C  CR16  0  -0.376   2.2313   2.3116  -0.9418
 5G4  H1   H  HOH1  0   0.477   3.3127   4.4993  -0.7311
 5G4  H2   H  HCR6  0   0.267   0.6404   4.0297   1.5102
 5G4  H3   H  HCR6  0   0.258  -0.6696   1.9537   1.5666
 5G4  H4   H  HCR6  0   0.265  -1.7317   1.4997  -1.3084
 5G4  H5   H  HCR6  0   0.272  -4.1537   1.7660  -1.5025
 5G4  H6   H  HOH1  0   0.478  -6.1873   0.9343  -0.7941
 5G4  H7   H  HCR6  0   0.278  -4.6959  -1.4936   1.2325
 5G4  H8   H  HOH1  0   0.476  -2.8300  -2.3791   2.0614
 5G4  H9   H  HCH3  0   0.240   1.1948  -2.0863  -2.5004
 5G4  H10  H  HCH3  0   0.241   2.1829  -3.5442  -2.4871
 5G4  H11  H  HCH3  0   0.242   0.6456  -3.4941  -1.6174
 5G4  H12  H  HCR6  0   0.243   4.1294  -3.2981  -1.1757
 5G4  H13  H  HCR6  0   0.246   5.3073  -2.4970   0.8375
 5G4  H14  H  HCR6  0   0.249   4.0754  -1.1569   2.5280
 5G4  H15  H  HCR6  0   0.253   1.6929  -0.6341   2.1809
 5G4  H16  H  HCR6  0   0.264   1.7519   0.3372  -1.5738
 5G4  H17  H  HCR6  0   0.274   3.0358   2.4128  -1.6612

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
 5G4  C20  C21  aromatic  1.388  0.020  1.388
 5G4  C20  C19  aromatic  1.389  0.020  1.389
 5G4  C21  C22  aromatic  1.386  0.020  1.386
 5G4  C19  C17  aromatic  1.390  0.020  1.390
 5G4  C22  C16  aromatic  1.395  0.020  1.395
 5G4  C17  C16  aromatic  1.403  0.020  1.403
 5G4  C17  C18  single    1.499  0.020  1.499
 5G4  C16  N15  single    1.393  0.020  1.393
 5G4  N15  C06  double    1.275  0.020  1.275
 5G4  O01  C02  single    1.344  0.020  1.344
 5G4  C24  C02  aromatic  1.394  0.020  1.394
 5G4  C24  C23  aromatic  1.384  0.020  1.384
 5G4  C02  C03  aromatic  1.394  0.020  1.394
 5G4  C23  C05  aromatic  1.392  0.020  1.392
 5G4  C03  C04  aromatic  1.383  0.020  1.383
 5G4  C05  C04  aromatic  1.394  0.020  1.394
 5G4  C05  C06  single    1.486  0.020  1.486
 5G4  C06  C07  single    1.476  0.020  1.476
 5G4  O14  C13  single    1.340  0.020  1.340
 5G4  C07  C13  aromatic  1.407  0.020  1.407
 5G4  C07  C08  aromatic  1.396  0.020  1.396
 5G4  C13  C12  aromatic  1.391  0.020  1.391
 5G4  C08  C09  aromatic  1.381  0.020  1.381
 5G4  C12  C10  aromatic  1.390  0.020  1.390
 5G4  C09  C10  aromatic  1.394  0.020  1.394
 5G4  C10  O11  single    1.342  0.020  1.342
 5G4  O01  H1   single    0.850  0.020  0.980
 5G4  C03  H2   single    0.930  0.020  1.080
 5G4  C04  H3   single    0.930  0.020  1.080
 5G4  C08  H4   single    0.930  0.020  1.080
 5G4  C09  H5   single    0.930  0.020  1.080
 5G4  O11  H6   single    0.850  0.020  0.980
 5G4  C12  H7   single    0.930  0.020  1.080
 5G4  O14  H8   single    0.850  0.020  0.980
 5G4  C18  H9   single    0.970  0.020  1.090
 5G4  C18  H10  single    0.970  0.020  1.090
 5G4  C18  H11  single    0.970  0.020  1.090
 5G4  C19  H12  single    0.930  0.020  1.080
 5G4  C20  H13  single    0.930  0.020  1.080
 5G4  C21  H14  single    0.930  0.020  1.080
 5G4  C22  H15  single    0.930  0.020  1.080
 5G4  C23  H16  single    0.930  0.020  1.080
 5G4  C24  H17  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
 5G4  H1   O01  C02  110.56  3.000
 5G4  C24  C02  C03  119.53  3.000
 5G4  C03  C02  O01  117.85  3.000
 5G4  C24  C02  O01  122.62  3.000
 5G4  H2   C03  C04  120.35  3.000
 5G4  H2   C03  C02  119.82  3.000
 5G4  C04  C03  C02  119.82  3.000
 5G4  H3   C04  C05  119.75  3.000
 5G4  H3   C04  C03  119.01  3.000
 5G4  C05  C04  C03  121.23  3.000
 5G4  C23  C05  C06  121.08  3.000
 5G4  C06  C05  C04  120.59  3.000
 5G4  C23  C05  C04  118.33  3.000
 5G4  N15  C06  C07  119.15  3.000
 5G4  C07  C06  C05  116.53  3.000
 5G4  N15  C06  C05  124.29  3.000
 5G4  C13  C07  C08  117.46  3.000
 5G4  C08  C07  C06  119.46  3.000
 5G4  C13  C07  C06  123.07  3.000
 5G4  H4   C08  C09  118.48  3.000
 5G4  H4   C08  C07  118.67  3.000
 5G4  C09  C08  C07  122.85  3.000
 5G4  H5   C09  C10  120.89  3.000
 5G4  H5   C09  C08  120.34  3.000
 5G4  C10  C09  C08  118.78  3.000
 5G4  C12  C10  O11  117.40  3.000
 5G4  O11  C10  C09  122.65  3.000
 5G4  C12  C10  C09  119.95  3.000
 5G4  H6   O11  C10  110.38  3.000
 5G4  H7   C12  C13  120.11  3.000
 5G4  H7   C12  C10  119.23  3.000
 5G4  C13  C12  C10  120.66  3.000
 5G4  O14  C13  C12  120.59  3.000
 5G4  C12  C13  C07  120.28  3.000
 5G4  O14  C13  C07  119.10  3.000
 5G4  H8   O14  C13  110.00  3.000
 5G4  C16  N15  C06  123.17  3.000
 5G4  C22  C16  C17  119.85  3.000
 5G4  C17  C16  N15  118.55  3.000
 5G4  C22  C16  N15  121.41  3.000
 5G4  C19  C17  C18  121.38  3.000
 5G4  C18  C17  C16  120.05  3.000
 5G4  C19  C17  C16  118.56  3.000
 5G4  H11  C18  H10  108.25  3.000
 5G4  H11  C18  H9   106.51  3.000
 5G4  H10  C18  H9   107.65  3.000
 5G4  H11  C18  C17  111.38  3.000
 5G4  H10  C18  C17  111.17  3.000
 5G4  H9   C18  C17  111.65  3.000
 5G4  H12  C19  C20  119.51  3.000
 5G4  H12  C19  C17  118.88  3.000
 5G4  C20  C19  C17  121.61  3.000
 5G4  H13  C20  C21  120.49  3.000
 5G4  H13  C20  C19  120.12  3.000
 5G4  C21  C20  C19  119.39  3.000
 5G4  H14  C21  C22  119.63  3.000
 5G4  H14  C21  C20  120.37  3.000
 5G4  C22  C21  C20  120.00  3.000
 5G4  H15  C22  C21  120.04  3.000
 5G4  H15  C22  C16  119.38  3.000
 5G4  C21  C22  C16  120.58  3.000
 5G4  H16  C23  C24  118.73  3.000
 5G4  H16  C23  C05  120.15  3.000
 5G4  C24  C23  C05  121.11  3.000
 5G4  H17  C24  C23  119.75  3.000
 5G4  H17  C24  C02  120.28  3.000
 5G4  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
 5G4  CONST_01  C05  C23  C24  C02     0.00   0.0  0
 5G4  CONST_02  C05  C04  C03  C02     0.00   0.0  0
 5G4  CONST_03  C23  C24  C02  C03     0.00   0.0  0
 5G4  CONST_04  C23  C05  C04  C03     0.00   0.0  0
 5G4  CONST_05  C24  C02  C03  C04     0.00   0.0  0
 5G4  CONST_06  C24  C23  C05  C04     0.00   0.0  0
 5G4  CONST_07  C10  C12  C13  C07     0.00   0.0  0
 5G4  CONST_08  C10  C09  C08  C07     0.00   0.0  0
 5G4  CONST_09  C12  C13  C07  C08     0.00   0.0  0
 5G4  CONST_10  C12  C10  C09  C08     0.00   0.0  0
 5G4  CONST_11  C13  C07  C08  C09     0.00   0.0  0
 5G4  CONST_12  C13  C12  C10  C09     0.00   0.0  0
 5G4  CONST_13  C20  C21  C22  C16     0.00   0.0  0
 5G4  CONST_14  C20  C19  C17  C16     0.00   0.0  0
 5G4  CONST_15  C21  C20  C19  C17     0.00   0.0  0
 5G4  CONST_16  C21  C22  C16  C17     0.00   0.0  0
 5G4  CONST_17  C22  C21  C20  C19     0.00   0.0  0
 5G4  CONST_18  C22  C16  C17  C19     0.00   0.0  0
 5G4  CONST_19  C23  C24  C02  O01   180.00   0.0  0
 5G4  CONST_20  C04  C03  C02  O01   180.00   0.0  0
 5G4  CONST_21  C06  C05  C04  C03   180.00   0.0  0
 5G4  CONST_22  C24  C23  C05  C06   180.00   0.0  0
 5G4  CONST_23  C12  C13  C07  C06   180.00   0.0  0
 5G4  CONST_24  C09  C08  C07  C06   180.00   0.0  0
 5G4  CONST_25  O14  C13  C07  C08   180.00   0.0  0
 5G4  CONST_26  O11  C10  C09  C08   180.00   0.0  0
 5G4  CONST_27  O14  C13  C12  C10   180.00   0.0  0
 5G4  CONST_28  C13  C12  C10  O11   180.00   0.0  0
 5G4  CONST_29  C21  C22  C16  N15   180.00   0.0  0
 5G4  CONST_30  C19  C17  C16  N15   180.00   0.0  0
 5G4  CONST_31  C20  C19  C17  C18   180.00   0.0  0
 5G4  CONST_32  C22  C16  C17  C18   180.00   0.0  0
 5G4  CONST_33  H16  C23  C24  C02   180.00   0.0  0
 5G4  CONST_34  H3   C04  C03  C02   180.00   0.0  0
 5G4  CONST_35  H17  C24  C02  C03   180.00   0.0  0
 5G4  CONST_36  H2   C03  C04  C05   180.00   0.0  0
 5G4  CONST_37  H7   C12  C13  C07   180.00   0.0  0
 5G4  CONST_38  H5   C09  C08  C07   180.00   0.0  0
 5G4  CONST_39  H4   C08  C09  C10   180.00   0.0  0
 5G4  CONST_40  H14  C21  C22  C16   180.00   0.0  0
 5G4  CONST_41  H12  C19  C17  C16   180.00   0.0  0
 5G4  CONST_42  H13  C20  C19  C17   180.00   0.0  0
 5G4  CONST_43  H15  C22  C16  C17   180.00   0.0  0
 5G4  Var_01    C07  C06  C05  C04    49.98  30.0  2
 5G4  Var_02    C13  C07  C06  C05  -144.46  30.0  2
 5G4  Var_03    C22  C16  N15  C06    60.63  30.0  2
 5G4  Var_04    H9   C18  C17  C16    62.82  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
 5G4  plan-1  C06  0.020
 5G4  plan-1  C07  0.020
 5G4  plan-1  C08  0.020
 5G4  plan-1  C09  0.020
 5G4  plan-1  C10  0.020
 5G4  plan-1  O11  0.020
 5G4  plan-1  C12  0.020
 5G4  plan-1  C13  0.020
 5G4  plan-1  O14  0.020
 5G4  plan-1  H4   0.020
 5G4  plan-1  H5   0.020
 5G4  plan-1  H7   0.020
 5G4  plan-2  N15  0.020
 5G4  plan-2  C16  0.020
 5G4  plan-2  C17  0.020
 5G4  plan-2  C18  0.020
 5G4  plan-2  C19  0.020
 5G4  plan-2  C20  0.020
 5G4  plan-2  C21  0.020
 5G4  plan-2  C22  0.020
 5G4  plan-2  H12  0.020
 5G4  plan-2  H13  0.020
 5G4  plan-2  H14  0.020
 5G4  plan-2  H15  0.020
 5G4  plan-3  O01  0.020
 5G4  plan-3  C02  0.020
 5G4  plan-3  C03  0.020
 5G4  plan-3  C04  0.020
 5G4  plan-3  C05  0.020
 5G4  plan-3  C06  0.020
 5G4  plan-3  C23  0.020
 5G4  plan-3  C24  0.020
 5G4  plan-3  H2   0.020
 5G4  plan-3  H3   0.020
 5G4  plan-3  H16  0.020
 5G4  plan-3  H17  0.020
 5G4  plan-4  C05  0.020
 5G4  plan-4  C06  0.020
 5G4  plan-4  C07  0.020
 5G4  plan-4  N15  0.020
 5G4  plan-4  C16  0.020

