# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 14:17:00 2020
#   Inital geometry file: a 125 line input string
#   Ligand name: 4,4'-[2-(naphthalen-2-yl)prop-1-ene-1,1-diyl]diphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(c1ccc2ccccc2c1)=C(c3ccc(O)cc3)c4ccc(O)cc4
#
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
 5C8  5C8  4,4'-[2-(naphthalen-2-yl)prop-1-ene-1,1-diyl]diphenol  ligand  47  27  .  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_5C8
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
 5C8  C01  C  CH3   0  -0.734  -0.7229   2.7768   0.0508
 5C8  C02  C  C     0   0.020  -0.3168   1.3322   0.1197
 5C8  C03  C  C     0   0.070  -1.1848   0.3024   0.0541
 5C8  C04  C  CR6   0   0.005  -2.6528   0.4973   0.0762
 5C8  C05  C  CR16  0  -0.278  -3.4616  -0.0813  -0.9013
 5C8  C06  C  CR16  0  -0.370  -4.8375   0.0790  -0.8918
 5C8  C07  C  CR6   0   0.343  -5.4458   0.8156   0.1226
 5C8  O08  O  OH1   0  -0.631  -6.7792   1.0011   0.1879
 5C8  C09  C  CR16  0  -0.327  -4.6571   1.3820   1.1211
 5C8  C10  C  CR16  0  -0.280  -3.2818   1.2205   1.0904
 5C8  C11  C  CR6   0  -0.001  -0.7405  -1.1062  -0.0609
 5C8  C12  C  CR16  0  -0.269   0.2227  -1.4994  -0.9879
 5C8  C13  C  CR16  0  -0.370   0.6272  -2.8203  -1.0974
 5C8  C14  C  CR6   0   0.339   0.0705  -3.7904  -0.2687
 5C8  O15  O  OH1   0  -0.632   0.4265  -5.0894  -0.3236
 5C8  C16  C  CR16  0  -0.324  -0.9054  -3.4197   0.6547
 5C8  C17  C  CR16  0  -0.276  -1.3060  -2.0983   0.7426
 5C8  C18  C  CR6   0   0.044   1.1402   1.1077   0.2905
 5C8  C19  C  CR16  0  -0.268   1.6122   0.3221   1.3739
 5C8  C20  C  CR16  0  -0.298   2.9479   0.1339   1.5828
 5C8  C21  C  CR66  0   0.096   3.9068   0.7076   0.7147
 5C8  C22  C  CR16  0  -0.311   5.2971   0.5249   0.8961
 5C8  C23  C  CR16  0  -0.261   6.1941   1.0923   0.0313
 5C8  C24  C  CR16  0  -0.259   5.7398   1.8704  -1.0546
 5C8  C25  C  CR16  0  -0.317   4.3997   2.0687  -1.2501
 5C8  C26  C  CR66  0   0.146   3.4491   1.4959  -0.3717
 5C8  C27  C  CR16  0  -0.384   2.0600   1.6880  -0.5483
 5C8  H1   H  HCH3  0   0.248  -0.1186   3.3032  -0.6905
 5C8  H2   H  HCH3  0   0.248  -1.7682   2.9111  -0.2164
 5C8  H3   H  HCH3  0   0.246  -0.5482   3.2811   1.0040
 5C8  H4   H  HCR6  0   0.251  -3.0089  -0.6638  -1.6947
 5C8  H5   H  HCR6  0   0.270  -5.4363  -0.3730  -1.6745
 5C8  H6   H  HOH1  0   0.474  -7.2151   0.5702  -0.5557
 5C8  H7   H  HCR6  0   0.262  -5.1233   1.9407   1.9232
 5C8  H8   H  HCR6  0   0.255  -2.6869   1.6576   1.8832
 5C8  H9   H  HCR6  0   0.254   0.6661  -0.7653  -1.6482
 5C8  H10  H  HCR6  0   0.267   1.3735  -3.0921  -1.8358
 5C8  H11  H  HOH1  0   0.474   1.1109  -5.2220  -0.9889
 5C8  H12  H  HCR6  0   0.260  -1.3489  -4.1681   1.2997
 5C8  H13  H  HCR6  0   0.247  -2.0705  -1.8345   1.4636
 5C8  H14  H  HCR6  0   0.250   0.8954  -0.1257   2.0500
 5C8  H15  H  HCR6  0   0.251   3.2872  -0.4574   2.4253
 5C8  H16  H  HCR6  0   0.254   5.6443  -0.0706   1.7322
 5C8  H17  H  HCR6  0   0.257   7.2563   0.9448   0.1771
 5C8  H18  H  HCR6  0   0.257   6.4576   2.3118  -1.7336
 5C8  H19  H  HCR6  0   0.252   4.0515   2.6660  -2.0846
 5C8  H20  H  HCR6  0   0.249   1.7306   2.2921  -1.3867

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
 5C8  O08  C07  single    1.348  0.020  1.348
 5C8  C09  C07  aromatic  1.393  0.020  1.393
 5C8  C09  C10  aromatic  1.385  0.020  1.385
 5C8  C07  C06  aromatic  1.393  0.020  1.393
 5C8  C10  C04  aromatic  1.395  0.020  1.395
 5C8  C06  C05  aromatic  1.385  0.020  1.385
 5C8  C04  C05  aromatic  1.394  0.020  1.394
 5C8  C04  C03  single    1.481  0.020  1.481
 5C8  C03  C11  single    1.481  0.020  1.481
 5C8  C03  C02  double    1.348  0.020  1.348
 5C8  C12  C11  aromatic  1.393  0.020  1.393
 5C8  C12  C13  aromatic  1.386  0.020  1.386
 5C8  C11  C17  aromatic  1.396  0.020  1.396
 5C8  C13  C14  aromatic  1.392  0.020  1.392
 5C8  C17  C16  aromatic  1.384  0.020  1.384
 5C8  C14  C16  aromatic  1.394  0.020  1.394
 5C8  C14  O15  single    1.348  0.020  1.348
 5C8  C01  C02  single    1.502  0.020  1.502
 5C8  C02  C18  single    1.484  0.020  1.484
 5C8  C18  C27  aromatic  1.373  0.020  1.373
 5C8  C18  C19  aromatic  1.419  0.020  1.419
 5C8  C27  C26  aromatic  1.413  0.020  1.413
 5C8  C19  C20  aromatic  1.365  0.020  1.365
 5C8  C26  C25  aromatic  1.415  0.020  1.415
 5C8  C26  C21  aromatic  1.418  0.020  1.418
 5C8  C25  C24  aromatic  1.369  0.020  1.369
 5C8  C20  C21  aromatic  1.415  0.020  1.415
 5C8  C21  C22  aromatic  1.414  0.020  1.414
 5C8  C24  C23  aromatic  1.411  0.020  1.411
 5C8  C22  C23  aromatic  1.369  0.020  1.369
 5C8  C01  H1   single    0.970  0.020  1.090
 5C8  C01  H2   single    0.970  0.020  1.090
 5C8  C01  H3   single    0.970  0.020  1.090
 5C8  C05  H4   single    0.930  0.020  1.080
 5C8  C06  H5   single    0.930  0.020  1.080
 5C8  O08  H6   single    0.850  0.020  0.980
 5C8  C09  H7   single    0.930  0.020  1.080
 5C8  C10  H8   single    0.930  0.020  1.080
 5C8  C12  H9   single    0.930  0.020  1.080
 5C8  C13  H10  single    0.930  0.020  1.080
 5C8  O15  H11  single    0.850  0.020  0.980
 5C8  C16  H12  single    0.930  0.020  1.080
 5C8  C17  H13  single    0.930  0.020  1.080
 5C8  C19  H14  single    0.930  0.020  1.080
 5C8  C20  H15  single    0.930  0.020  1.080
 5C8  C22  H16  single    0.930  0.020  1.080
 5C8  C23  H17  single    0.930  0.020  1.080
 5C8  C24  H18  single    0.930  0.020  1.080
 5C8  C25  H19  single    0.930  0.020  1.080
 5C8  C27  H20  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
 5C8  H3   C01  H2   108.12  3.000
 5C8  H3   C01  H1   106.34  3.000
 5C8  H2   C01  H1   107.80  3.000
 5C8  H3   C01  C02  111.15  3.000
 5C8  H2   C01  C02  112.95  3.000
 5C8  H1   C01  C02  110.20  3.000
 5C8  C18  C02  C03  121.46  3.000
 5C8  C18  C02  C01  114.59  3.000
 5C8  C03  C02  C01  123.94  3.000
 5C8  C11  C03  C04  115.06  3.000
 5C8  C11  C03  C02  122.47  3.000
 5C8  C04  C03  C02  122.46  3.000
 5C8  C10  C04  C05  117.59  3.000
 5C8  C05  C04  C03  120.65  3.000
 5C8  C10  C04  C03  121.73  3.000
 5C8  H4   C05  C06  118.83  3.000
 5C8  H4   C05  C04  119.61  3.000
 5C8  C06  C05  C04  121.55  3.000
 5C8  H5   C06  C07  120.32  3.000
 5C8  H5   C06  C05  119.70  3.000
 5C8  C07  C06  C05  119.99  3.000
 5C8  C09  C07  O08  118.00  3.000
 5C8  C09  C07  C06  119.32  3.000
 5C8  O08  C07  C06  122.68  3.000
 5C8  H6   O08  C07  110.40  3.000
 5C8  H7   C09  C10  120.26  3.000
 5C8  H7   C09  C07  119.80  3.000
 5C8  C10  C09  C07  119.93  3.000
 5C8  H8   C10  C09  118.82  3.000
 5C8  H8   C10  C04  119.57  3.000
 5C8  C09  C10  C04  121.61  3.000
 5C8  C17  C11  C12  117.53  3.000
 5C8  C17  C11  C03  120.63  3.000
 5C8  C12  C11  C03  121.82  3.000
 5C8  H9   C12  C13  118.61  3.000
 5C8  H9   C12  C11  119.84  3.000
 5C8  C13  C12  C11  121.55  3.000
 5C8  H10  C13  C14  120.39  3.000
 5C8  H10  C13  C12  119.58  3.000
 5C8  C14  C13  C12  120.04  3.000
 5C8  C16  C14  O15  117.92  3.000
 5C8  O15  C14  C13  122.80  3.000
 5C8  C16  C14  C13  119.28  3.000
 5C8  H11  O15  C14  110.38  3.000
 5C8  H12  C16  C17  120.24  3.000
 5C8  H12  C16  C14  119.84  3.000
 5C8  C17  C16  C14  119.92  3.000
 5C8  H13  C17  C16  118.63  3.000
 5C8  H13  C17  C11  119.71  3.000
 5C8  C16  C17  C11  121.65  3.000
 5C8  C27  C18  C19  118.52  3.000
 5C8  C19  C18  C02  119.88  3.000
 5C8  C27  C18  C02  121.55  3.000
 5C8  H14  C19  C20  119.69  3.000
 5C8  H14  C19  C18  119.06  3.000
 5C8  C20  C19  C18  121.25  3.000
 5C8  H15  C20  C21  119.08  3.000
 5C8  H15  C20  C19  120.04  3.000
 5C8  C21  C20  C19  120.88  3.000
 5C8  C26  C21  C22  119.17  3.000
 5C8  C22  C21  C20  122.36  3.000
 5C8  C26  C21  C20  118.47  3.000
 5C8  H16  C22  C23  120.34  3.000
 5C8  H16  C22  C21  119.02  3.000
 5C8  C23  C22  C21  120.64  3.000
 5C8  H17  C23  C24  119.66  3.000
 5C8  H17  C23  C22  120.10  3.000
 5C8  C24  C23  C22  120.24  3.000
 5C8  H18  C24  C25  120.04  3.000
 5C8  H18  C24  C23  119.62  3.000
 5C8  C25  C24  C23  120.34  3.000
 5C8  H19  C25  C26  119.02  3.000
 5C8  H19  C25  C24  120.30  3.000
 5C8  C26  C25  C24  120.68  3.000
 5C8  C27  C26  C25  121.84  3.000
 5C8  C25  C26  C21  118.92  3.000
 5C8  C27  C26  C21  119.24  3.000
 5C8  H20  C27  C26  118.08  3.000
 5C8  H20  C27  C18  120.27  3.000
 5C8  C26  C27  C18  121.63  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
 5C8  CONST_01  C07  C09  C10  C04    0.00   0.0  0
 5C8  CONST_02  C07  C06  C05  C04    0.00   0.0  0
 5C8  CONST_03  C09  C07  C06  C05    0.00   0.0  0
 5C8  CONST_04  C09  C10  C04  C05    0.00   0.0  0
 5C8  CONST_05  C10  C09  C07  C06    0.00   0.0  0
 5C8  CONST_06  C10  C04  C05  C06    0.00   0.0  0
 5C8  CONST_07  C14  C13  C12  C11    0.00   0.0  0
 5C8  CONST_08  C14  C16  C17  C11    0.00   0.0  0
 5C8  CONST_09  C16  C17  C11  C12    0.00   0.0  0
 5C8  CONST_10  C16  C14  C13  C12    0.00   0.0  0
 5C8  CONST_11  C17  C11  C12  C13    0.00   0.0  0
 5C8  CONST_12  C17  C16  C14  C13    0.00   0.0  0
 5C8  CONST_13  C25  C26  C27  C18  180.00   0.0  0
 5C8  CONST_14  C21  C26  C27  C18    0.00   0.0  0
 5C8  CONST_15  C21  C20  C19  C18    0.00   0.0  0
 5C8  CONST_16  C26  C27  C18  C19    0.00   0.0  0
 5C8  CONST_17  C26  C21  C20  C19    0.00   0.0  0
 5C8  CONST_18  C22  C21  C20  C19  180.00   0.0  0
 5C8  CONST_19  C27  C18  C19  C20    0.00   0.0  0
 5C8  CONST_20  C27  C26  C21  C20    0.00   0.0  0
 5C8  CONST_21  C25  C26  C21  C20  180.00   0.0  0
 5C8  CONST_22  C23  C22  C21  C20  180.00   0.0  0
 5C8  CONST_23  C24  C25  C26  C21    0.00   0.0  0
 5C8  CONST_24  C24  C23  C22  C21    0.00   0.0  0
 5C8  CONST_25  C27  C26  C21  C22  180.00   0.0  0
 5C8  CONST_26  C25  C26  C21  C22    0.00   0.0  0
 5C8  CONST_27  C25  C24  C23  C22    0.00   0.0  0
 5C8  CONST_28  C26  C25  C24  C23    0.00   0.0  0
 5C8  CONST_29  C26  C21  C22  C23    0.00   0.0  0
 5C8  CONST_30  C27  C26  C25  C24  180.00   0.0  0
 5C8  CONST_31  C26  C27  C18  C02  180.00   0.0  0
 5C8  CONST_32  C20  C19  C18  C02  180.00   0.0  0
 5C8  CONST_33  C09  C10  C04  C03  180.00   0.0  0
 5C8  CONST_34  C06  C05  C04  C03  180.00   0.0  0
 5C8  CONST_35  C13  C12  C11  C03  180.00   0.0  0
 5C8  CONST_36  C16  C17  C11  C03  180.00   0.0  0
 5C8  CONST_37  O08  C07  C06  C05  180.00   0.0  0
 5C8  CONST_38  C10  C09  C07  O08  180.00   0.0  0
 5C8  CONST_39  O15  C14  C13  C12  180.00   0.0  0
 5C8  CONST_40  C17  C16  C14  O15  180.00   0.0  0
 5C8  CONST_41  H7   C09  C10  C04  180.00   0.0  0
 5C8  CONST_42  H5   C06  C05  C04  180.00   0.0  0
 5C8  CONST_43  H8   C10  C04  C05  180.00   0.0  0
 5C8  CONST_44  H4   C05  C06  C07  180.00   0.0  0
 5C8  CONST_45  H10  C13  C12  C11  180.00   0.0  0
 5C8  CONST_46  H12  C16  C17  C11  180.00   0.0  0
 5C8  CONST_47  H13  C17  C11  C12  180.00   0.0  0
 5C8  CONST_48  H9   C12  C13  C14  180.00   0.0  0
 5C8  CONST_49  H15  C20  C19  C18  180.00   0.0  0
 5C8  CONST_50  H20  C27  C18  C19  180.00   0.0  0
 5C8  CONST_51  H16  C22  C21  C20    0.00   0.0  0
 5C8  CONST_52  H19  C25  C26  C21  180.00   0.0  0
 5C8  CONST_53  H14  C19  C20  C21  180.00   0.0  0
 5C8  CONST_54  H17  C23  C22  C21  180.00   0.0  0
 5C8  CONST_55  H18  C24  C23  C22  180.00   0.0  0
 5C8  Var_01    C12  C11  C03  C04  131.39  30.0  2
 5C8  Var_02    C11  C03  C04  C05  -50.95  30.0  2
 5C8  Var_03    C18  C02  C03  C04  171.16   0.0  2
 5C8  Var_04    C27  C18  C02  C01  -52.56  30.0  2
 5C8  Var_05    H1   C01  C02  C18   51.09  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
 5C8  plan-1  C03  0.020
 5C8  plan-1  C04  0.020
 5C8  plan-1  C05  0.020
 5C8  plan-1  C06  0.020
 5C8  plan-1  C07  0.020
 5C8  plan-1  O08  0.020
 5C8  plan-1  C09  0.020
 5C8  plan-1  C10  0.020
 5C8  plan-1  H4   0.020
 5C8  plan-1  H5   0.020
 5C8  plan-1  H7   0.020
 5C8  plan-1  H8   0.020
 5C8  plan-2  C03  0.020
 5C8  plan-2  C11  0.020
 5C8  plan-2  C12  0.020
 5C8  plan-2  C13  0.020
 5C8  plan-2  C14  0.020
 5C8  plan-2  O15  0.020
 5C8  plan-2  C16  0.020
 5C8  plan-2  C17  0.020
 5C8  plan-2  H9   0.020
 5C8  plan-2  H10  0.020
 5C8  plan-2  H12  0.020
 5C8  plan-2  H13  0.020
 5C8  plan-3  C02  0.020
 5C8  plan-3  C18  0.020
 5C8  plan-3  C19  0.020
 5C8  plan-3  C20  0.020
 5C8  plan-3  C21  0.020
 5C8  plan-3  C22  0.020
 5C8  plan-3  C23  0.020
 5C8  plan-3  C24  0.020
 5C8  plan-3  C25  0.020
 5C8  plan-3  C26  0.020
 5C8  plan-3  C27  0.020
 5C8  plan-3  H14  0.020
 5C8  plan-3  H15  0.020
 5C8  plan-3  H16  0.020
 5C8  plan-3  H17  0.020
 5C8  plan-3  H18  0.020
 5C8  plan-3  H19  0.020
 5C8  plan-3  H20  0.020
 5C8  plan-4  C01  0.020
 5C8  plan-4  C02  0.020
 5C8  plan-4  C03  0.020
 5C8  plan-4  C04  0.020
 5C8  plan-4  C11  0.020
 5C8  plan-4  C18  0.020

