# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 22:19:24 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: 4,4'-(phenylcarbonimidoyl)diphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(cc1)C(=Nc2ccccc2)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
 5G6  5G6  4,4'-(phenylcarbonimidoyl)diphenol  ligand  37  22  .  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_5G6
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
 5G6  O01  O  OH1   0  -0.626   2.7670   4.2238   0.0211
 5G6  C02  C  CR6   0   0.354   1.9915   3.1260   0.0049
 5G6  C03  C  CR16  0  -0.327   2.2293   2.1496   0.9721
 5G6  C04  C  CR16  0  -0.244   1.4681   0.9966   0.9894
 5G6  C05  C  CR6   0  -0.028   0.4439   0.7943   0.0653
 5G6  C06  C  C     0   0.199  -0.3596  -0.4533   0.0850
 5G6  C07  C  CR6   0   0.018  -1.8307  -0.3259   0.1070
 5G6  C08  C  CR16  0  -0.266  -2.6367  -1.3847  -0.3171
 5G6  C09  C  CR16  0  -0.371  -4.0147  -1.2950  -0.2869
 5G6  C10  C  CR6   0   0.356  -4.6286  -0.1334   0.1847
 5G6  O11  O  OH1   0  -0.622  -5.9623   0.0099   0.2368
 5G6  C12  C  CR16  0  -0.325  -3.8395   0.9292   0.6204
 5G6  C13  C  CR16  0  -0.282  -2.4608   0.8294   0.5741
 5G6  N14  N  N     0  -0.431   0.1353  -1.6302   0.1060
 5G6  C15  C  CR6   0   0.225   1.4991  -1.8836  -0.0417
 5G6  C16  C  CR16  0  -0.275   2.2189  -1.4616  -1.1623
 5G6  C17  C  CR16  0  -0.250   3.5574  -1.7957  -1.2998
 5G6  C18  C  CR16  0  -0.274   4.2031  -2.5461  -0.3248
 5G6  C19  C  CR16  0  -0.250   3.4875  -2.9778   0.7849
 5G6  C20  C  CR16  0  -0.305   2.1434  -2.6638   0.9196
 5G6  C21  C  CR16  0  -0.257   0.2041   1.7845  -0.8834
 5G6  C22  C  CR16  0  -0.372   0.9734   2.9355  -0.9268
 5G6  H1   H  HOH1  0   0.477   2.5035   4.8363  -0.6751
 5G6  H2   H  HCR6  0   0.266   3.0118   2.2976   1.7055
 5G6  H3   H  HCR6  0   0.261   1.6675   0.2494   1.7465
 5G6  H5   H  HCR6  0   0.260  -2.1745  -2.2899  -0.6874
 5G6  H6   H  HCR6  0   0.276  -4.6153  -2.1276  -0.6354
 5G6  H7   H  HOH1  0   0.478  -6.4020  -0.7835  -0.0898
 5G6  H8   H  HCR6  0   0.268  -4.3082   1.8298   0.9959
 5G6  H9   H  HCR6  0   0.262  -1.8721   1.6661   0.9269
 5G6  H11  H  HCR6  0   0.258   1.7248  -0.8815  -1.9314
 5G6  H12  H  HCR6  0   0.253   4.1001  -1.4644  -2.1762
 5G6  H13  H  HCR6  0   0.251   5.2489  -2.8008  -0.4347
 5G6  H14  H  HCR6  0   0.253   3.9756  -3.5698   1.5485
 5G6  H15  H  HCR6  0   0.250   1.5842  -3.0137   1.7787
 5G6  H16  H  HCR6  0   0.264  -0.5862   1.6566  -1.6125
 5G6  H17  H  HCR6  0   0.275   0.7781   3.6845  -1.6855

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
 5G6  O01  C02  single    1.344  0.020  1.344
 5G6  C12  C13  aromatic  1.383  0.020  1.383
 5G6  C12  C10  aromatic  1.393  0.020  1.393
 5G6  C22  C02  aromatic  1.393  0.020  1.393
 5G6  C22  C21  aromatic  1.385  0.020  1.385
 5G6  C13  C07  aromatic  1.396  0.020  1.396
 5G6  C02  C03  aromatic  1.395  0.020  1.395
 5G6  O11  C10  single    1.342  0.020  1.342
 5G6  C21  C05  aromatic  1.392  0.020  1.392
 5G6  C10  C09  aromatic  1.396  0.020  1.396
 5G6  C03  C04  aromatic  1.382  0.020  1.382
 5G6  C05  C04  aromatic  1.394  0.020  1.394
 5G6  C05  C06  single    1.484  0.020  1.484
 5G6  C07  C06  single    1.477  0.020  1.477
 5G6  C07  C08  aromatic  1.397  0.020  1.397
 5G6  C06  N14  double    1.277  0.020  1.277
 5G6  C09  C08  aromatic  1.381  0.020  1.381
 5G6  N14  C15  single    1.395  0.020  1.395
 5G6  C16  C15  aromatic  1.397  0.020  1.397
 5G6  C16  C17  aromatic  1.386  0.020  1.386
 5G6  C15  C20  aromatic  1.396  0.020  1.396
 5G6  C17  C18  aromatic  1.389  0.020  1.389
 5G6  C20  C19  aromatic  1.387  0.020  1.387
 5G6  C18  C19  aromatic  1.389  0.020  1.389
 5G6  O01  H1   single    0.850  0.020  0.980
 5G6  C03  H2   single    0.930  0.020  1.080
 5G6  C04  H3   single    0.930  0.020  1.080
 5G6  C08  H5   single    0.930  0.020  1.080
 5G6  C09  H6   single    0.930  0.020  1.080
 5G6  O11  H7   single    0.850  0.020  0.980
 5G6  C12  H8   single    0.930  0.020  1.080
 5G6  C13  H9   single    0.930  0.020  1.080
 5G6  C16  H11  single    0.930  0.020  1.080
 5G6  C17  H12  single    0.930  0.020  1.080
 5G6  C18  H13  single    0.930  0.020  1.080
 5G6  C19  H14  single    0.930  0.020  1.080
 5G6  C20  H15  single    0.930  0.020  1.080
 5G6  C21  H16  single    0.930  0.020  1.080
 5G6  C22  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
 5G6  H1   O01  C02  110.64  3.000
 5G6  C22  C02  C03  119.51  3.000
 5G6  C03  C02  O01  117.71  3.000
 5G6  C22  C02  O01  122.77  3.000
 5G6  H2   C03  C04  120.25  3.000
 5G6  H2   C03  C02  119.82  3.000
 5G6  C04  C03  C02  119.93  3.000
 5G6  H3   C04  C05  119.92  3.000
 5G6  H3   C04  C03  118.91  3.000
 5G6  C05  C04  C03  121.16  3.000
 5G6  C21  C05  C06  120.91  3.000
 5G6  C06  C05  C04  120.73  3.000
 5G6  C21  C05  C04  118.36  3.000
 5G6  N14  C06  C07  117.74  3.000
 5G6  N14  C06  C05  124.41  3.000
 5G6  C07  C06  C05  117.84  3.000
 5G6  C13  C07  C08  117.93  3.000
 5G6  C08  C07  C06  120.33  3.000
 5G6  C13  C07  C06  121.73  3.000
 5G6  H5   C08  C09  119.22  3.000
 5G6  H5   C08  C07  119.45  3.000
 5G6  C09  C08  C07  121.33  3.000
 5G6  H6   C09  C10  120.27  3.000
 5G6  H6   C09  C08  119.72  3.000
 5G6  C10  C09  C08  120.01  3.000
 5G6  C12  C10  O11  117.97  3.000
 5G6  O11  C10  C09  122.61  3.000
 5G6  C12  C10  C09  119.42  3.000
 5G6  H7   O11  C10  110.62  3.000
 5G6  H8   C12  C13  120.21  3.000
 5G6  H8   C12  C10  119.86  3.000
 5G6  C13  C12  C10  119.93  3.000
 5G6  H9   C13  C12  118.40  3.000
 5G6  H9   C13  C07  120.22  3.000
 5G6  C12  C13  C07  121.38  3.000
 5G6  C15  N14  C06  123.00  3.000
 5G6  C20  C15  C16  118.91  3.000
 5G6  C20  C15  N14  118.68  3.000
 5G6  C16  C15  N14  122.26  3.000
 5G6  H11  C16  C17  119.95  3.000
 5G6  H11  C16  C15  119.77  3.000
 5G6  C17  C16  C15  120.28  3.000
 5G6  H12  C17  C18  120.02  3.000
 5G6  H12  C17  C16  119.37  3.000
 5G6  C18  C17  C16  120.61  3.000
 5G6  H13  C18  C19  120.39  3.000
 5G6  H13  C18  C17  120.33  3.000
 5G6  C19  C18  C17  119.27  3.000
 5G6  H14  C19  C20  119.49  3.000
 5G6  H14  C19  C18  120.07  3.000
 5G6  C20  C19  C18  120.43  3.000
 5G6  H15  C20  C19  120.28  3.000
 5G6  H15  C20  C15  119.25  3.000
 5G6  C19  C20  C15  120.47  3.000
 5G6  H16  C21  C22  118.84  3.000
 5G6  H16  C21  C05  120.04  3.000
 5G6  C22  C21  C05  121.12  3.000
 5G6  H17  C22  C21  119.75  3.000
 5G6  H17  C22  C02  120.35  3.000
 5G6  C21  C22  C02  119.90  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
 5G6  CONST_01  C05  C21  C22  C02    0.00   0.0  0
 5G6  CONST_02  C05  C04  C03  C02    0.00   0.0  0
 5G6  CONST_03  C21  C22  C02  C03    0.00   0.0  0
 5G6  CONST_04  C21  C05  C04  C03    0.00   0.0  0
 5G6  CONST_05  C22  C02  C03  C04    0.00   0.0  0
 5G6  CONST_06  C22  C21  C05  C04    0.00   0.0  0
 5G6  CONST_07  C10  C12  C13  C07    0.00   0.0  0
 5G6  CONST_08  C10  C09  C08  C07    0.00   0.0  0
 5G6  CONST_09  C12  C13  C07  C08    0.00   0.0  0
 5G6  CONST_10  C12  C10  C09  C08    0.00   0.0  0
 5G6  CONST_11  C13  C12  C10  C09    0.00   0.0  0
 5G6  CONST_12  C13  C07  C08  C09    0.00   0.0  0
 5G6  CONST_13  C18  C17  C16  C15    0.00   0.0  0
 5G6  CONST_14  C18  C19  C20  C15    0.00   0.0  0
 5G6  CONST_15  C19  C20  C15  C16    0.00   0.0  0
 5G6  CONST_16  C19  C18  C17  C16    0.00   0.0  0
 5G6  CONST_17  C20  C15  C16  C17    0.00   0.0  0
 5G6  CONST_18  C20  C19  C18  C17    0.00   0.0  0
 5G6  CONST_19  C21  C22  C02  O01  180.00   0.0  0
 5G6  CONST_20  C04  C03  C02  O01  180.00   0.0  0
 5G6  CONST_21  C06  C05  C04  C03  180.00   0.0  0
 5G6  CONST_22  C22  C21  C05  C06  180.00   0.0  0
 5G6  CONST_23  C12  C13  C07  C06  180.00   0.0  0
 5G6  CONST_24  C09  C08  C07  C06  180.00   0.0  0
 5G6  CONST_25  O11  C10  C09  C08  180.00   0.0  0
 5G6  CONST_26  C13  C12  C10  O11  180.00   0.0  0
 5G6  CONST_27  C17  C16  C15  N14  180.00   0.0  0
 5G6  CONST_28  C19  C20  C15  N14  180.00   0.0  0
 5G6  CONST_29  H16  C21  C22  C02  180.00   0.0  0
 5G6  CONST_30  H3   C04  C03  C02  180.00   0.0  0
 5G6  CONST_31  H17  C22  C02  C03  180.00   0.0  0
 5G6  CONST_32  H2   C03  C04  C05  180.00   0.0  0
 5G6  CONST_33  H8   C12  C13  C07  180.00   0.0  0
 5G6  CONST_34  H6   C09  C08  C07  180.00   0.0  0
 5G6  CONST_35  H9   C13  C07  C08  180.00   0.0  0
 5G6  CONST_36  H5   C08  C09  C10  180.00   0.0  0
 5G6  CONST_37  H12  C17  C16  C15  180.00   0.0  0
 5G6  CONST_38  H14  C19  C20  C15  180.00   0.0  0
 5G6  CONST_39  H15  C20  C15  C16  180.00   0.0  0
 5G6  CONST_40  H13  C18  C17  C16  180.00   0.0  0
 5G6  CONST_41  H11  C16  C17  C18  180.00   0.0  0
 5G6  Var_01    C07  C06  C05  C04  128.27  30.0  2
 5G6  Var_02    C13  C07  C06  C05  -23.00  30.0  3
 5G6  Var_03    C16  C15  N14  C06  -57.36  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
 5G6  plan-1  C06  0.020
 5G6  plan-1  C07  0.020
 5G6  plan-1  C08  0.020
 5G6  plan-1  C09  0.020
 5G6  plan-1  C10  0.020
 5G6  plan-1  O11  0.020
 5G6  plan-1  C12  0.020
 5G6  plan-1  C13  0.020
 5G6  plan-1  H5   0.020
 5G6  plan-1  H6   0.020
 5G6  plan-1  H8   0.020
 5G6  plan-1  H9   0.020
 5G6  plan-2  N14  0.020
 5G6  plan-2  C15  0.020
 5G6  plan-2  C16  0.020
 5G6  plan-2  C17  0.020
 5G6  plan-2  C18  0.020
 5G6  plan-2  C19  0.020
 5G6  plan-2  C20  0.020
 5G6  plan-2  H11  0.020
 5G6  plan-2  H12  0.020
 5G6  plan-2  H13  0.020
 5G6  plan-2  H14  0.020
 5G6  plan-2  H15  0.020
 5G6  plan-3  O01  0.020
 5G6  plan-3  C02  0.020
 5G6  plan-3  C03  0.020
 5G6  plan-3  C04  0.020
 5G6  plan-3  C05  0.020
 5G6  plan-3  C06  0.020
 5G6  plan-3  C21  0.020
 5G6  plan-3  C22  0.020
 5G6  plan-3  H2   0.020
 5G6  plan-3  H3   0.020
 5G6  plan-3  H16  0.020
 5G6  plan-3  H17  0.020
 5G6  plan-4  C05  0.020
 5G6  plan-4  C06  0.020
 5G6  plan-4  C07  0.020
 5G6  plan-4  N14  0.020
 5G6  plan-4  C15  0.020

