# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 19:29:45 2020
#   Inital geometry file: a 107 line input string
#   Ligand name: 2~3~-[(E)-(hydroxyimino)methyl][1~1~,2~1~:2~2~,3~1~-terphenyl]-1~4~,2~4~,3~4~-triol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O/N=C/c1c(O)ccc(c2ccc(O)cc2)c1c3ccc(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
 7EG  7EG  2~3~-[(E)-(hydroxyimino)methyl][1~1~,2~1~:2~2~,3~1~-terphenyl]-1~4~,2~4~,3~4~-triol  ligand  39  24  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7EG
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
 7EG  O01  O  OH1   0  -0.631  -1.1913   4.7301   0.2563
 7EG  C02  C  CR6   0   0.346  -0.6788   3.4879   0.1592
 7EG  C03  C  CR16  0  -0.322  -0.9393   2.5931   1.1957
 7EG  C04  C  CR16  0  -0.248  -0.4400   1.3046   1.1373
 7EG  C05  C  CR16  0  -0.370   0.0905   3.0740  -0.9246
 7EG  C06  C  CR16  0  -0.267   0.5893   1.7812  -0.9650
 7EG  C07  C  CR6   0  -0.077   0.3331   0.8757   0.0602
 7EG  C08  C  CR6   0   0.061   0.8377  -0.5176  -0.0018
 7EG  C09  C  CR6   0  -0.119   2.2250  -0.7702   0.0304
 7EG  C10  C  C1    0  -0.008   3.1568   0.3364   0.2210
 7EG  N11  N  N     0  -0.195   4.4153   0.1525   0.1490
 7EG  O12  O  OH1   0  -0.537   5.1459   1.2720   0.3898
 7EG  C13  C  CR6   0   0.348   2.6929  -2.0981  -0.0503
 7EG  O14  O  OH1   0  -0.635   3.9922  -2.4100  -0.0518
 7EG  C15  C  CR16  0  -0.343   1.7794  -3.1457  -0.1141
 7EG  C16  C  CR16  0  -0.288   0.4260  -2.8811  -0.1223
 7EG  C17  C  CR6   0   0.054  -0.0709  -1.5772  -0.0798
 7EG  C18  C  CR6   0   0.013  -1.5363  -1.3699  -0.1271
 7EG  C19  C  CR16  0  -0.267  -2.1381  -0.5757  -1.1037
 7EG  C20  C  CR16  0  -0.322  -3.5105  -0.4119  -1.1557
 7EG  C21  C  CR6   0   0.341  -4.3246  -1.0444  -0.2176
 7EG  O22  O  OH1   0  -0.633  -5.6563  -0.8482  -0.3050
 7EG  C23  C  CR16  0  -0.373  -3.7433  -1.8469   0.7586
 7EG  C24  C  CR16  0  -0.285  -2.3651  -2.0038   0.7941
 7EG  H1   H  HOH1  0   0.475  -0.9203   5.2655  -0.4978
 7EG  H2   H  HCR6  0   0.262  -1.5319   2.9111   2.0444
 7EG  H3   H  HCR6  0   0.251  -0.6538   0.6201   1.9483
 7EG  H4   H  HCR6  0   0.271   0.2990   3.7568  -1.7404
 7EG  H5   H  HCR6  0   0.260   1.1782   1.4730  -1.8210
 7EG  H6   H  H     0   0.265   2.7555   1.3201   0.4520
 7EG  H7   H  HOH1  0   0.481   6.0629   0.9890   0.3029
 7EG  H8   H  HOH1  0   0.469   4.5272  -1.5869  -0.0058
 7EG  H9   H  HCR6  0   0.266   2.1423  -4.1645  -0.1669
 7EG  H10  H  HCR6  0   0.257  -0.2693  -3.7086  -0.1902
 7EG  H11  H  HCR6  0   0.249  -1.5254  -0.0797  -1.8456
 7EG  H12  H  HCR6  0   0.259  -3.9578   0.2025  -1.9275
 7EG  H13  H  HOH1  0   0.473  -6.1126  -1.3166   0.4027
 7EG  H14  H  HCR6  0   0.268  -4.3601  -2.3481   1.4961
 7EG  H15  H  HCR6  0   0.252  -1.9296  -2.6252   1.5674

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
 7EG  O22  C21  single    1.349  0.020  1.349
 7EG  C21  C20  aromatic  1.394  0.020  1.394
 7EG  C21  C23  aromatic  1.391  0.020  1.391
 7EG  C20  C19  aromatic  1.383  0.020  1.383
 7EG  C23  C24  aromatic  1.388  0.020  1.388
 7EG  C19  C18  aromatic  1.395  0.020  1.395
 7EG  C24  C18  aromatic  1.392  0.020  1.392
 7EG  C18  C17  single    1.481  0.020  1.481
 7EG  O01  C02  single    1.347  0.020  1.347
 7EG  C05  C02  aromatic  1.392  0.020  1.392
 7EG  C05  C06  aromatic  1.386  0.020  1.386
 7EG  C02  C03  aromatic  1.394  0.020  1.394
 7EG  C06  C07  aromatic  1.392  0.020  1.392
 7EG  C17  C16  aromatic  1.396  0.020  1.396
 7EG  C17  C08  aromatic  1.398  0.020  1.398
 7EG  C03  C04  aromatic  1.383  0.020  1.383
 7EG  C07  C04  aromatic  1.393  0.020  1.393
 7EG  C07  C08  single    1.483  0.020  1.483
 7EG  C16  C15  aromatic  1.379  0.020  1.379
 7EG  C08  C09  aromatic  1.410  0.020  1.410
 7EG  C15  C13  aromatic  1.391  0.020  1.391
 7EG  C09  C13  aromatic  1.410  0.020  1.410
 7EG  C09  C10  single    1.459  0.020  1.459
 7EG  C13  O14  single    1.336  0.020  1.336
 7EG  C10  N11  double    1.274  0.020  1.274
 7EG  N11  O12  single    1.358  0.020  1.358
 7EG  O01  H1   single    0.850  0.020  0.980
 7EG  C03  H2   single    0.930  0.020  1.080
 7EG  C04  H3   single    0.930  0.020  1.080
 7EG  C05  H4   single    0.930  0.020  1.080
 7EG  C06  H5   single    0.930  0.020  1.080
 7EG  C10  H6   single    0.930  0.020  1.080
 7EG  O12  H7   single    0.850  0.020  0.980
 7EG  O14  H8   single    0.850  0.020  0.980
 7EG  C15  H9   single    0.930  0.020  1.080
 7EG  C16  H10  single    0.930  0.020  1.080
 7EG  C19  H11  single    0.930  0.020  1.080
 7EG  C20  H12  single    0.930  0.020  1.080
 7EG  O22  H13  single    0.850  0.020  0.980
 7EG  C23  H14  single    0.930  0.020  1.080
 7EG  C24  H15  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
 7EG  H1   O01  C02  110.42  3.000
 7EG  C05  C02  C03  119.43  3.000
 7EG  C03  C02  O01  117.85  3.000
 7EG  C05  C02  O01  122.72  3.000
 7EG  H2   C03  C04  120.28  3.000
 7EG  H2   C03  C02  119.77  3.000
 7EG  C04  C03  C02  119.95  3.000
 7EG  H3   C04  C07  119.60  3.000
 7EG  H3   C04  C03  119.09  3.000
 7EG  C07  C04  C03  121.31  3.000
 7EG  H4   C05  C06  119.75  3.000
 7EG  H4   C05  C02  120.33  3.000
 7EG  C06  C05  C02  119.92  3.000
 7EG  H5   C06  C07  119.80  3.000
 7EG  H5   C06  C05  118.93  3.000
 7EG  C07  C06  C05  121.27  3.000
 7EG  C08  C07  C06  121.18  3.000
 7EG  C08  C07  C04  120.68  3.000
 7EG  C06  C07  C04  118.12  3.000
 7EG  C17  C08  C09  120.32  3.000
 7EG  C09  C08  C07  120.13  3.000
 7EG  C17  C08  C07  119.56  3.000
 7EG  C13  C09  C10  120.64  3.000
 7EG  C10  C09  C08  119.69  3.000
 7EG  C13  C09  C08  119.59  3.000
 7EG  H6   C10  N11  120.48  3.000
 7EG  H6   C10  C09  118.57  3.000
 7EG  N11  C10  C09  120.93  3.000
 7EG  O12  N11  C10  113.73  3.000
 7EG  H7   O12  N11  104.71  3.000
 7EG  C15  C13  O14  117.55  3.000
 7EG  O14  C13  C09  122.85  3.000
 7EG  C15  C13  C09  119.59  3.000
 7EG  H8   O14  C13  109.50  3.000
 7EG  H9   C15  C16  120.60  3.000
 7EG  H9   C15  C13  119.39  3.000
 7EG  C16  C15  C13  120.01  3.000
 7EG  H10  C16  C17  119.15  3.000
 7EG  H10  C16  C15  118.94  3.000
 7EG  C17  C16  C15  121.89  3.000
 7EG  C18  C17  C16  118.82  3.000
 7EG  C16  C17  C08  118.58  3.000
 7EG  C18  C17  C08  122.60  3.000
 7EG  C24  C18  C19  117.75  3.000
 7EG  C24  C18  C17  120.29  3.000
 7EG  C19  C18  C17  121.93  3.000
 7EG  H11  C19  C20  118.79  3.000
 7EG  H11  C19  C18  119.76  3.000
 7EG  C20  C19  C18  121.45  3.000
 7EG  H12  C20  C21  119.72  3.000
 7EG  H12  C20  C19  120.25  3.000
 7EG  C21  C20  C19  120.03  3.000
 7EG  C23  C21  O22  122.82  3.000
 7EG  C23  C21  C20  119.34  3.000
 7EG  O22  C21  C20  117.84  3.000
 7EG  H13  O22  C21  110.44  3.000
 7EG  H14  C23  C24  119.70  3.000
 7EG  H14  C23  C21  120.41  3.000
 7EG  C24  C23  C21  119.89  3.000
 7EG  H15  C24  C23  118.84  3.000
 7EG  H15  C24  C18  119.62  3.000
 7EG  C23  C24  C18  121.54  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
 7EG  CONST_01  C07  C06  C05  C02     0.00   0.0  0
 7EG  CONST_02  C07  C04  C03  C02     0.00   0.0  0
 7EG  CONST_03  C06  C05  C02  C03     0.00   0.0  0
 7EG  CONST_04  C06  C07  C04  C03     0.00   0.0  0
 7EG  CONST_05  C08  C07  C04  C03   180.00   0.0  0
 7EG  CONST_06  C05  C02  C03  C04     0.00   0.0  0
 7EG  CONST_07  C05  C06  C07  C04     0.00   0.0  0
 7EG  CONST_10  C08  C07  C06  C05   180.00   0.0  0
 7EG  CONST_13  C18  C17  C08  C07     0.00   0.0  0
 7EG  CONST_14  C16  C17  C08  C07   180.00   0.0  0
 7EG  CONST_15  C13  C09  C08  C07   180.00   0.0  0
 7EG  CONST_18  C15  C16  C17  C08     0.00   0.0  0
 7EG  CONST_19  C15  C13  C09  C08     0.00   0.0  0
 7EG  CONST_20  C18  C17  C08  C09   180.00   0.0  0
 7EG  CONST_21  C16  C17  C08  C09     0.00   0.0  0
 7EG  CONST_22  C16  C15  C13  C09     0.00   0.0  0
 7EG  CONST_23  C17  C16  C15  C13     0.00   0.0  0
 7EG  CONST_24  C17  C08  C09  C13     0.00   0.0  0
 7EG  CONST_25  C18  C17  C16  C15   180.00   0.0  0
 7EG  CONST_28  C20  C19  C18  C17   180.00   0.0  0
 7EG  CONST_29  C23  C24  C18  C17   180.00   0.0  0
 7EG  CONST_30  C21  C20  C19  C18     0.00   0.0  0
 7EG  CONST_31  C21  C23  C24  C18     0.00   0.0  0
 7EG  CONST_32  C23  C21  C20  C19     0.00   0.0  0
 7EG  CONST_33  C23  C24  C18  C19     0.00   0.0  0
 7EG  CONST_34  C24  C23  C21  C20     0.00   0.0  0
 7EG  CONST_35  C24  C18  C19  C20     0.00   0.0  0
 7EG  CONST_36  C06  C05  C02  O01   180.00   0.0  0
 7EG  CONST_37  C04  C03  C02  O01   180.00   0.0  0
 7EG  CONST_38  C10  C09  C08  C07     0.00   0.0  0
 7EG  CONST_39  O14  C13  C09  C08   180.00   0.0  0
 7EG  CONST_40  C17  C08  C09  C10   180.00   0.0  0
 7EG  CONST_41  C15  C13  C09  C10   180.00   0.0  0
 7EG  CONST_42  C16  C15  C13  O14   180.00   0.0  0
 7EG  CONST_43  O22  C21  C20  C19   180.00   0.0  0
 7EG  CONST_44  C24  C23  C21  O22   180.00   0.0  0
 7EG  CONST_45  H5   C06  C05  C02   180.00   0.0  0
 7EG  CONST_46  H3   C04  C03  C02   180.00   0.0  0
 7EG  CONST_47  H4   C05  C02  C03   180.00   0.0  0
 7EG  CONST_48  H2   C03  C02  C05   180.00   0.0  0
 7EG  CONST_49  H10  C16  C17  C08   180.00   0.0  0
 7EG  CONST_50  H9   C15  C13  C09   180.00   0.0  0
 7EG  CONST_51  H11  C19  C18  C17     0.00   0.0  0
 7EG  CONST_52  H15  C24  C18  C17     0.00   0.0  0
 7EG  CONST_53  H12  C20  C19  C18   180.00   0.0  0
 7EG  CONST_54  H14  C23  C24  C18   180.00   0.0  0
 7EG  Var_01    N11  C10  C09  C08  -174.42  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
 7EG  plan-1  O01  0.020
 7EG  plan-1  C02  0.020
 7EG  plan-1  C03  0.020
 7EG  plan-1  C04  0.020
 7EG  plan-1  C05  0.020
 7EG  plan-1  C06  0.020
 7EG  plan-1  C07  0.020
 7EG  plan-1  C08  0.020
 7EG  plan-1  H2   0.020
 7EG  plan-1  H3   0.020
 7EG  plan-1  H4   0.020
 7EG  plan-1  H5   0.020
 7EG  plan-2  C07  0.020
 7EG  plan-2  C08  0.020
 7EG  plan-2  C09  0.020
 7EG  plan-2  C10  0.020
 7EG  plan-2  C13  0.020
 7EG  plan-2  O14  0.020
 7EG  plan-2  C15  0.020
 7EG  plan-2  C16  0.020
 7EG  plan-2  C17  0.020
 7EG  plan-2  C18  0.020
 7EG  plan-2  H9   0.020
 7EG  plan-2  H10  0.020
 7EG  plan-3  C17  0.020
 7EG  plan-3  C18  0.020
 7EG  plan-3  C19  0.020
 7EG  plan-3  C20  0.020
 7EG  plan-3  C21  0.020
 7EG  plan-3  O22  0.020
 7EG  plan-3  C23  0.020
 7EG  plan-3  C24  0.020
 7EG  plan-3  H11  0.020
 7EG  plan-3  H12  0.020
 7EG  plan-3  H14  0.020
 7EG  plan-3  H15  0.020
 7EG  plan-4  C09  0.020
 7EG  plan-4  C10  0.020
 7EG  plan-4  N11  0.020
 7EG  plan-4  O12  0.020
 7EG  plan-4  H6   0.020

