# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 01:04:03 2020
#   Inital geometry file: a 109 line input string
#   Ligand name: 4,4'-[(2-methylphenyl)carbonimidoyl]diphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccccc1N=C(c2ccc(O)cc2)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
 5G7  5G7  4,4'-[(2-methylphenyl)carbonimidoyl]diphenol  ligand  40  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 GRAND
;

data_comp_5G7
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
 5G7  O01  O  OH1   0  -0.622  -6.0433  -0.1363  -0.0879
 5G7  C02  C  CR6   0   0.357  -4.7047  -0.2136  -0.0279
 5G7  C03  C  CR16  0  -0.370  -4.0382  -1.2966   0.5485
 5G7  C04  C  CR16  0  -0.265  -2.6579  -1.3202   0.5814
 5G7  C05  C  CR16  0  -0.325  -3.9653   0.8384  -0.5644
 5G7  C06  C  CR16  0  -0.286  -2.5829   0.8051  -0.5163
 5G7  C07  C  CR6   0   0.021  -1.9007  -0.2710   0.0548
 5G7  C08  C  C     0   0.199  -0.4258  -0.3288   0.0806
 5G7  C09  C  CR6   0  -0.024   0.3270   0.9403  -0.0867
 5G7  C10  C  CR16  0  -0.245   1.2998   1.0597  -1.0777
 5G7  C11  C  CR16  0  -0.328   2.0205   2.2284  -1.2344
 5G7  C12  C  CR6   0   0.354   1.7925   3.3061  -0.3794
 5G7  O13  O  OH1   0  -0.627   2.5258   4.4177  -0.5653
 5G7  C14  C  CR16  0  -0.372   0.8258   3.1989   0.6179
 5G7  C15  C  CR16  0  -0.256   0.0966   2.0282   0.7496
 5G7  N16  N  N     0  -0.420   0.1278  -1.4695   0.2249
 5G7  C17  C  CR6   0   0.180   1.5032  -1.6270   0.3956
 5G7  C18  C  CR6   0   0.056   2.2001  -2.4476  -0.5033
 5G7  C19  C  CH3   0  -0.724   1.4890  -3.0503  -1.6778
 5G7  C20  C  CR16  0  -0.306   3.5568  -2.6649  -0.2884
 5G7  C21  C  CR16  0  -0.262   4.2209  -2.1040   0.7951
 5G7  C22  C  CR16  0  -0.271   3.5185  -1.3063   1.6872
 5G7  C23  C  CR16  0  -0.267   2.1678  -1.0672   1.4867
 5G7  H1   H  HOH1  0   0.478  -6.4477  -0.9194   0.3029
 5G7  H2   H  HCR6  0   0.276  -4.6006  -2.1192   0.9753
 5G7  H3   H  HCR6  0   0.260  -2.1533  -2.1647   1.0312
 5G7  H4   H  HCR6  0   0.268  -4.4747   1.6784  -1.0191
 5G7  H5   H  HCR6  0   0.262  -2.0323   1.6303  -0.9478
 5G7  H7   H  HCR6  0   0.260   1.4907   0.2345  -1.7526
 5G7  H8   H  HCR6  0   0.266   2.7635   2.3111  -2.0175
 5G7  H9   H  HOH1  0   0.476   2.2767   5.0991   0.0692
 5G7  H10  H  HCR6  0   0.274   0.6376   4.0274   1.2914
 5G7  H11  H  HCR6  0   0.264  -0.6531   1.9640   1.5284
 5G7  H13  H  HCH3  0   0.241   1.1195  -2.2828  -2.3621
 5G7  H14  H  HCH3  0   0.242   2.1495  -3.7065  -2.2428
 5G7  H15  H  HCH3  0   0.242   0.6193  -3.6289  -1.3621
 5G7  H16  H  HCR6  0   0.244   4.1040  -3.2902  -0.9843
 5G7  H17  H  HCR6  0   0.247   5.2755  -2.2961   0.9438
 5G7  H18  H  HCR6  0   0.250   4.0192  -0.8676   2.5409
 5G7  H19  H  HCR6  0   0.254   1.6163  -0.4522   2.1870

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
 5G7  C21  C22  aromatic  1.388  0.020  1.388
 5G7  C21  C20  aromatic  1.389  0.020  1.389
 5G7  C22  C23  aromatic  1.386  0.020  1.386
 5G7  C20  C18  aromatic  1.391  0.020  1.391
 5G7  C23  C17  aromatic  1.395  0.020  1.395
 5G7  C18  C17  aromatic  1.403  0.020  1.403
 5G7  C18  C19  single    1.499  0.020  1.499
 5G7  C17  N16  single    1.395  0.020  1.395
 5G7  N16  C08  double    1.276  0.020  1.276
 5G7  O13  C12  single    1.345  0.020  1.345
 5G7  C12  C14  aromatic  1.393  0.020  1.393
 5G7  C12  C11  aromatic  1.394  0.020  1.394
 5G7  C14  C15  aromatic  1.386  0.020  1.386
 5G7  C11  C10  aromatic  1.382  0.020  1.382
 5G7  C15  C09  aromatic  1.391  0.020  1.391
 5G7  C10  C09  aromatic  1.394  0.020  1.394
 5G7  C09  C08  single    1.485  0.020  1.485
 5G7  C08  C07  single    1.476  0.020  1.476
 5G7  C07  C04  aromatic  1.397  0.020  1.397
 5G7  C07  C06  aromatic  1.396  0.020  1.396
 5G7  C04  C03  aromatic  1.381  0.020  1.381
 5G7  C06  C05  aromatic  1.384  0.020  1.384
 5G7  C03  C02  aromatic  1.396  0.020  1.396
 5G7  C05  C02  aromatic  1.393  0.020  1.393
 5G7  C02  O01  single    1.342  0.020  1.342
 5G7  O01  H1   single    0.850  0.020  0.980
 5G7  C03  H2   single    0.930  0.020  1.080
 5G7  C04  H3   single    0.930  0.020  1.080
 5G7  C05  H4   single    0.930  0.020  1.080
 5G7  C06  H5   single    0.930  0.020  1.080
 5G7  C10  H7   single    0.930  0.020  1.080
 5G7  C11  H8   single    0.930  0.020  1.080
 5G7  O13  H9   single    0.850  0.020  0.980
 5G7  C14  H10  single    0.930  0.020  1.080
 5G7  C15  H11  single    0.930  0.020  1.080
 5G7  C19  H13  single    0.970  0.020  1.090
 5G7  C19  H14  single    0.970  0.020  1.090
 5G7  C19  H15  single    0.970  0.020  1.090
 5G7  C20  H16  single    0.930  0.020  1.080
 5G7  C21  H17  single    0.930  0.020  1.080
 5G7  C22  H18  single    0.930  0.020  1.080
 5G7  C23  H19  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
 5G7  H1   O01  C02  110.70  3.000
 5G7  C05  C02  C03  119.43  3.000
 5G7  C05  C02  O01  117.94  3.000
 5G7  C03  C02  O01  122.63  3.000
 5G7  H2   C03  C04  119.75  3.000
 5G7  H2   C03  C02  120.24  3.000
 5G7  C04  C03  C02  120.02  3.000
 5G7  H3   C04  C07  119.36  3.000
 5G7  H3   C04  C03  119.31  3.000
 5G7  C07  C04  C03  121.33  3.000
 5G7  H4   C05  C06  120.22  3.000
 5G7  H4   C05  C02  119.87  3.000
 5G7  C06  C05  C02  119.91  3.000
 5G7  H5   C06  C07  120.15  3.000
 5G7  H5   C06  C05  118.45  3.000
 5G7  C07  C06  C05  121.40  3.000
 5G7  C08  C07  C06  121.70  3.000
 5G7  C06  C07  C04  117.92  3.000
 5G7  C08  C07  C04  120.36  3.000
 5G7  N16  C08  C09  123.83  3.000
 5G7  C09  C08  C07  118.10  3.000
 5G7  N16  C08  C07  118.06  3.000
 5G7  C15  C09  C10  118.42  3.000
 5G7  C10  C09  C08  120.47  3.000
 5G7  C15  C09  C08  121.10  3.000
 5G7  H7   C10  C11  118.80  3.000
 5G7  H7   C10  C09  120.06  3.000
 5G7  C11  C10  C09  121.13  3.000
 5G7  H8   C11  C12  119.78  3.000
 5G7  H8   C11  C10  120.30  3.000
 5G7  C12  C11  C10  119.92  3.000
 5G7  C14  C12  O13  122.75  3.000
 5G7  C14  C12  C11  119.53  3.000
 5G7  O13  C12  C11  117.71  3.000
 5G7  H9   O13  C12  110.64  3.000
 5G7  H10  C14  C15  119.69  3.000
 5G7  H10  C14  C12  120.42  3.000
 5G7  C15  C14  C12  119.88  3.000
 5G7  H11  C15  C14  118.87  3.000
 5G7  H11  C15  C09  120.04  3.000
 5G7  C14  C15  C09  121.09  3.000
 5G7  C17  N16  C08  122.86  3.000
 5G7  C23  C17  C18  119.96  3.000
 5G7  C18  C17  N16  118.53  3.000
 5G7  C23  C17  N16  121.35  3.000
 5G7  C20  C18  C19  121.39  3.000
 5G7  C19  C18  C17  120.10  3.000
 5G7  C20  C18  C17  118.50  3.000
 5G7  H15  C19  H14  108.30  3.000
 5G7  H15  C19  H13  106.50  3.000
 5G7  H14  C19  H13  107.67  3.000
 5G7  H15  C19  C18  111.38  3.000
 5G7  H14  C19  C18  111.16  3.000
 5G7  H13  C19  C18  111.63  3.000
 5G7  H16  C20  C21  119.50  3.000
 5G7  H16  C20  C18  118.91  3.000
 5G7  C21  C20  C18  121.59  3.000
 5G7  H17  C21  C22  120.46  3.000
 5G7  H17  C21  C20  120.09  3.000
 5G7  C22  C21  C20  119.44  3.000
 5G7  H18  C22  C23  119.66  3.000
 5G7  H18  C22  C21  120.38  3.000
 5G7  C23  C22  C21  119.96  3.000
 5G7  H19  C23  C22  120.04  3.000
 5G7  H19  C23  C17  119.41  3.000
 5G7  C22  C23  C17  120.54  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
 5G7  CONST_01  C07  C04  C03  C02     0.00   0.0  0
 5G7  CONST_02  C07  C06  C05  C02     0.00   0.0  0
 5G7  CONST_03  C06  C07  C04  C03     0.00   0.0  0
 5G7  CONST_04  C06  C05  C02  C03     0.00   0.0  0
 5G7  CONST_05  C05  C06  C07  C04     0.00   0.0  0
 5G7  CONST_06  C05  C02  C03  C04     0.00   0.0  0
 5G7  CONST_07  C12  C14  C15  C09     0.00   0.0  0
 5G7  CONST_08  C12  C11  C10  C09     0.00   0.0  0
 5G7  CONST_09  C14  C12  C11  C10     0.00   0.0  0
 5G7  CONST_10  C14  C15  C09  C10     0.00   0.0  0
 5G7  CONST_11  C15  C14  C12  C11     0.00   0.0  0
 5G7  CONST_12  C15  C09  C10  C11     0.00   0.0  0
 5G7  CONST_13  C21  C22  C23  C17     0.00   0.0  0
 5G7  CONST_14  C21  C20  C18  C17     0.00   0.0  0
 5G7  CONST_15  C22  C21  C20  C18     0.00   0.0  0
 5G7  CONST_16  C22  C23  C17  C18     0.00   0.0  0
 5G7  CONST_17  C23  C22  C21  C20     0.00   0.0  0
 5G7  CONST_18  C23  C17  C18  C20     0.00   0.0  0
 5G7  CONST_19  C04  C03  C02  O01   180.00   0.0  0
 5G7  CONST_20  C06  C05  C02  O01   180.00   0.0  0
 5G7  CONST_21  C08  C07  C04  C03   180.00   0.0  0
 5G7  CONST_22  C08  C07  C06  C05   180.00   0.0  0
 5G7  CONST_23  C14  C15  C09  C08   180.00   0.0  0
 5G7  CONST_24  C11  C10  C09  C08   180.00   0.0  0
 5G7  CONST_25  O13  C12  C11  C10   180.00   0.0  0
 5G7  CONST_26  C15  C14  C12  O13   180.00   0.0  0
 5G7  CONST_27  C22  C23  C17  N16   180.00   0.0  0
 5G7  CONST_28  C20  C18  C17  N16   180.00   0.0  0
 5G7  CONST_29  C21  C20  C18  C19   180.00   0.0  0
 5G7  CONST_30  C23  C17  C18  C19   180.00   0.0  0
 5G7  CONST_31  H3   C04  C03  C02   180.00   0.0  0
 5G7  CONST_32  H5   C06  C05  C02   180.00   0.0  0
 5G7  CONST_33  H4   C05  C02  C03   180.00   0.0  0
 5G7  CONST_34  H2   C03  C02  C05   180.00   0.0  0
 5G7  CONST_35  H10  C14  C15  C09   180.00   0.0  0
 5G7  CONST_36  H8   C11  C10  C09   180.00   0.0  0
 5G7  CONST_37  H11  C15  C09  C10   180.00   0.0  0
 5G7  CONST_38  H7   C10  C11  C12   180.00   0.0  0
 5G7  CONST_39  H18  C22  C23  C17   180.00   0.0  0
 5G7  CONST_40  H16  C20  C18  C17   180.00   0.0  0
 5G7  CONST_41  H17  C21  C20  C18   180.00   0.0  0
 5G7  CONST_42  H19  C23  C17  C18   180.00   0.0  0
 5G7  Var_01    C09  C08  C07  C04  -161.31  30.0  3
 5G7  Var_02    C15  C09  C08  C07    55.41  30.0  2
 5G7  Var_03    C23  C17  N16  C08    61.18  30.0  2
 5G7  Var_04    H13  C19  C18  C17    63.21  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
 5G7  plan-1  O01  0.020
 5G7  plan-1  C02  0.020
 5G7  plan-1  C03  0.020
 5G7  plan-1  C04  0.020
 5G7  plan-1  C05  0.020
 5G7  plan-1  C06  0.020
 5G7  plan-1  C07  0.020
 5G7  plan-1  C08  0.020
 5G7  plan-1  H2   0.020
 5G7  plan-1  H3   0.020
 5G7  plan-1  H4   0.020
 5G7  plan-1  H5   0.020
 5G7  plan-2  C08  0.020
 5G7  plan-2  C09  0.020
 5G7  plan-2  C10  0.020
 5G7  plan-2  C11  0.020
 5G7  plan-2  C12  0.020
 5G7  plan-2  O13  0.020
 5G7  plan-2  C14  0.020
 5G7  plan-2  C15  0.020
 5G7  plan-2  H7   0.020
 5G7  plan-2  H8   0.020
 5G7  plan-2  H10  0.020
 5G7  plan-2  H11  0.020
 5G7  plan-3  N16  0.020
 5G7  plan-3  C17  0.020
 5G7  plan-3  C18  0.020
 5G7  plan-3  C19  0.020
 5G7  plan-3  C20  0.020
 5G7  plan-3  C21  0.020
 5G7  plan-3  C22  0.020
 5G7  plan-3  C23  0.020
 5G7  plan-3  H16  0.020
 5G7  plan-3  H17  0.020
 5G7  plan-3  H18  0.020
 5G7  plan-3  H19  0.020
 5G7  plan-4  C07  0.020
 5G7  plan-4  C08  0.020
 5G7  plan-4  C09  0.020
 5G7  plan-4  N16  0.020
 5G7  plan-4  C17  0.020

