# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 21:32:06 2020
#   Inital geometry file: a 113 line input string
#   Ligand name: 4,4'-[(1,3-dihydro-2H-inden-2-ylidene)methylene]diphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(cc1)C(=C2Cc3ccccc3C2)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
 7FJ  7FJ  4,4'-[(1,3-dihydro-2H-inden-2-ylidene)methylene]diphenol  ligand  42  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 GRAND
;

data_comp_7FJ
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
 7FJ  C01  C  CH2   0  -0.529  -1.9285   1.2323   0.0155
 7FJ  C02  C  CR56  0   0.093  -3.3205   0.6706   0.0284
 7FJ  C03  C  CR16  0  -0.328  -4.5236   1.3583   0.0977
 7FJ  C04  C  CR16  0  -0.260  -5.7146   0.6421   0.0805
 7FJ  C05  C  CR16  0  -0.260  -5.6992  -0.7471  -0.0069
 7FJ  C06  C  CR16  0  -0.328  -4.4926  -1.4335  -0.0759
 7FJ  C07  C  CR56  0   0.093  -3.3051  -0.7161  -0.0589
 7FJ  C08  C  CH2   0  -0.528  -1.9004  -1.2429  -0.1078
 7FJ  C09  C  CR5   0   0.059  -1.0383   0.0044  -0.0422
 7FJ  C10  C  C     0  -0.018   0.2995   0.0169  -0.0341
 7FJ  C11  C  CR6   0   0.028   1.1016  -1.2323  -0.0345
 7FJ  C12  C  CR16  0  -0.291   0.9874  -2.1933   0.9666
 7FJ  C13  C  CR16  0  -0.374   1.7586  -3.3473   0.9556
 7FJ  C14  C  CR6   0   0.341   2.6734  -3.5637  -0.0705
 7FJ  O01  O  OH1   0  -0.632   3.4479  -4.6647  -0.1407
 7FJ  C15  C  CR16  0  -0.322   2.8113  -2.6062  -1.0744
 7FJ  C16  C  CR16  0  -0.282   2.0399  -1.4581  -1.0437
 7FJ  C17  C  CR6   0   0.028   1.0842   1.2763  -0.0324
 7FJ  C18  C  CR16  0  -0.292   0.9336   2.2504  -1.0193
 7FJ  C19  C  CR16  0  -0.326   1.6900   3.4115  -1.0151
 7FJ  C20  C  CR6   0   0.340   2.6301   3.6255  -0.0102
 7FJ  O02  O  OH1   0  -0.632   3.3446   4.7683  -0.0446
 7FJ  C21  C  CR16  0  -0.368   2.8037   2.6591   0.9780
 7FJ  C22  C  CR16  0  -0.282   2.0446   1.5003   0.9537
 7FJ  H1   H  HCH2  0   0.267  -1.7897   1.8927  -0.8437
 7FJ  H2   H  HCH2  0   0.264  -1.7180   1.8440   0.8986
 7FJ  H3   H  HCR6  0   0.246  -4.5397   2.4397   0.1629
 7FJ  H4   H  HCR6  0   0.252  -6.6597   1.1678   0.1358
 7FJ  H5   H  HCR6  0   0.252  -6.6321  -1.2964  -0.0204
 7FJ  H6   H  HCR6  0   0.246  -4.4844  -2.5151  -0.1401
 7FJ  H7   H  HCH2  0   0.266  -1.7154  -1.9296   0.7208
 7FJ  H8   H  HCH2  0   0.263  -1.7058  -1.8171  -1.0198
 7FJ  H11  H  HCR6  0   0.255   0.2945  -2.0406   1.7847
 7FJ  H12  H  HCR6  0   0.270   1.6482  -4.0731   1.7536
 7FJ  H13  H  HOH1  0   0.474   3.2648  -5.2547   0.5992
 7FJ  H14  H  HCR6  0   0.261   3.5252  -2.7647  -1.8733
 7FJ  H15  H  HCR6  0   0.247   2.1661  -0.7221  -1.8287
 7FJ  H16  H  HCR6  0   0.254   0.2229   2.0979  -1.8218
 7FJ  H17  H  HCR6  0   0.262   1.5597   4.1501  -1.7966
 7FJ  H18  H  HOH1  0   0.474   3.9546   4.8037   0.7008
 7FJ  H19  H  HCR6  0   0.269   3.5354   2.8076   1.7640
 7FJ  H20  H  HCR6  0   0.249   2.2019   0.7565   1.7255

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
 7FJ  C04  C05  aromatic  1.392  0.020  1.392
 7FJ  C04  C03  aromatic  1.390  0.020  1.390
 7FJ  C05  C06  aromatic  1.390  0.020  1.390
 7FJ  C03  C02  aromatic  1.388  0.020  1.388
 7FJ  C06  C07  aromatic  1.388  0.020  1.388
 7FJ  C02  C07  aromatic  1.389  0.020  1.389
 7FJ  C02  C01  single    1.501  0.020  1.501
 7FJ  C07  C08  single    1.501  0.020  1.501
 7FJ  C01  C09  single    1.518  0.020  1.518
 7FJ  C08  C09  single    1.518  0.020  1.518
 7FJ  C09  C10  double    1.338  0.020  1.338
 7FJ  C12  C13  aromatic  1.388  0.020  1.388
 7FJ  C12  C11  aromatic  1.392  0.020  1.392
 7FJ  C10  C11  single    1.485  0.020  1.485
 7FJ  C10  C17  single    1.484  0.020  1.484
 7FJ  C13  C14  aromatic  1.392  0.020  1.392
 7FJ  C18  C17  aromatic  1.395  0.020  1.395
 7FJ  C18  C19  aromatic  1.386  0.020  1.386
 7FJ  C11  C16  aromatic  1.396  0.020  1.396
 7FJ  C17  C22  aromatic  1.395  0.020  1.395
 7FJ  C19  C20  aromatic  1.393  0.020  1.393
 7FJ  C14  O01  single    1.348  0.020  1.348
 7FJ  C14  C15  aromatic  1.394  0.020  1.394
 7FJ  C22  C21  aromatic  1.386  0.020  1.386
 7FJ  C16  C15  aromatic  1.384  0.020  1.384
 7FJ  C20  C21  aromatic  1.393  0.020  1.393
 7FJ  C20  O02  single    1.348  0.020  1.348
 7FJ  C01  H1   single    0.970  0.020  1.090
 7FJ  C01  H2   single    0.970  0.020  1.090
 7FJ  C03  H3   single    0.930  0.020  1.080
 7FJ  C04  H4   single    0.930  0.020  1.080
 7FJ  C05  H5   single    0.930  0.020  1.080
 7FJ  C06  H6   single    0.930  0.020  1.080
 7FJ  C08  H7   single    0.970  0.020  1.090
 7FJ  C08  H8   single    0.970  0.020  1.090
 7FJ  C12  H11  single    0.930  0.020  1.080
 7FJ  C13  H12  single    0.930  0.020  1.080
 7FJ  O01  H13  single    0.850  0.020  0.980
 7FJ  C15  H14  single    0.930  0.020  1.080
 7FJ  C16  H15  single    0.930  0.020  1.080
 7FJ  C18  H16  single    0.930  0.020  1.080
 7FJ  C19  H17  single    0.930  0.020  1.080
 7FJ  O02  H18  single    0.850  0.020  0.980
 7FJ  C21  H19  single    0.930  0.020  1.080
 7FJ  C22  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
 7FJ  H2   C01  H1   105.80  3.000
 7FJ  H2   C01  C09  111.71  3.000
 7FJ  H1   C01  C09  112.62  3.000
 7FJ  H2   C01  C02  112.36  3.000
 7FJ  H1   C01  C02  110.54  3.000
 7FJ  C09  C01  C02  103.97  3.000
 7FJ  C07  C02  C03  120.49  3.000
 7FJ  C07  C02  C01  111.26  3.000
 7FJ  C03  C02  C01  128.24  3.000
 7FJ  H3   C03  C04  120.15  3.000
 7FJ  H3   C03  C02  120.70  3.000
 7FJ  C04  C03  C02  119.14  3.000
 7FJ  H4   C04  C05  119.82  3.000
 7FJ  H4   C04  C03  119.81  3.000
 7FJ  C05  C04  C03  120.37  3.000
 7FJ  H5   C05  C06  119.79  3.000
 7FJ  H5   C05  C04  119.84  3.000
 7FJ  C06  C05  C04  120.37  3.000
 7FJ  H6   C06  C07  120.69  3.000
 7FJ  H6   C06  C05  120.16  3.000
 7FJ  C07  C06  C05  119.15  3.000
 7FJ  C08  C07  C06  128.24  3.000
 7FJ  C08  C07  C02  111.27  3.000
 7FJ  C06  C07  C02  120.48  3.000
 7FJ  H8   C08  H7   105.79  3.000
 7FJ  H8   C08  C09  111.46  3.000
 7FJ  H7   C08  C09  112.82  3.000
 7FJ  H8   C08  C07  112.17  3.000
 7FJ  H7   C08  C07  110.77  3.000
 7FJ  C09  C08  C07  103.99  3.000
 7FJ  C10  C09  C08  125.16  3.000
 7FJ  C10  C09  C01  125.36  3.000
 7FJ  C08  C09  C01  109.48  3.000
 7FJ  C17  C10  C11  115.37  3.000
 7FJ  C17  C10  C09  122.46  3.000
 7FJ  C11  C10  C09  122.17  3.000
 7FJ  C16  C11  C12  117.59  3.000
 7FJ  C16  C11  C10  119.95  3.000
 7FJ  C12  C11  C10  122.43  3.000
 7FJ  H11  C12  C13  118.60  3.000
 7FJ  H11  C12  C11  119.89  3.000
 7FJ  C13  C12  C11  121.50  3.000
 7FJ  H12  C13  C14  120.36  3.000
 7FJ  H12  C13  C12  119.61  3.000
 7FJ  C14  C13  C12  120.03  3.000
 7FJ  C15  C14  O01  117.82  3.000
 7FJ  C15  C14  C13  119.28  3.000
 7FJ  O01  C14  C13  122.90  3.000
 7FJ  H13  O01  C14  110.54  3.000
 7FJ  H14  C15  C16  120.35  3.000
 7FJ  H14  C15  C14  119.72  3.000
 7FJ  C16  C15  C14  119.92  3.000
 7FJ  H15  C16  C15  118.86  3.000
 7FJ  H15  C16  C11  119.48  3.000
 7FJ  C15  C16  C11  121.66  3.000
 7FJ  C22  C17  C18  117.55  3.000
 7FJ  C22  C17  C10  120.09  3.000
 7FJ  C18  C17  C10  122.33  3.000
 7FJ  H16  C18  C19  118.59  3.000
 7FJ  H16  C18  C17  119.79  3.000
 7FJ  C19  C18  C17  121.61  3.000
 7FJ  H17  C19  C20  119.80  3.000
 7FJ  H17  C19  C18  120.23  3.000
 7FJ  C20  C19  C18  119.96  3.000
 7FJ  C21  C20  O02  122.69  3.000
 7FJ  O02  C20  C19  118.01  3.000
 7FJ  C21  C20  C19  119.30  3.000
 7FJ  H18  O02  C20  110.30  3.000
 7FJ  H19  C21  C22  119.80  3.000
 7FJ  H19  C21  C20  120.23  3.000
 7FJ  C22  C21  C20  119.97  3.000
 7FJ  H20  C22  C21  118.83  3.000
 7FJ  H20  C22  C17  119.57  3.000
 7FJ  C21  C22  C17  121.60  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
 7FJ  CONST_01  C05  C04  C03  C02    0.00   0.0  0
 7FJ  CONST_02  C05  C06  C07  C02    0.00   0.0  0
 7FJ  CONST_03  C06  C05  C04  C03    0.00   0.0  0
 7FJ  CONST_04  C06  C07  C02  C03    0.00   0.0  0
 7FJ  CONST_05  C07  C06  C05  C04    0.00   0.0  0
 7FJ  CONST_06  C07  C02  C03  C04    0.00   0.0  0
 7FJ  CONST_07  C14  C13  C12  C11    0.00   0.0  0
 7FJ  CONST_08  C14  C15  C16  C11    0.00   0.0  0
 7FJ  CONST_09  C15  C14  C13  C12    0.00   0.0  0
 7FJ  CONST_10  C15  C16  C11  C12    0.00   0.0  0
 7FJ  CONST_11  C16  C11  C12  C13    0.00   0.0  0
 7FJ  CONST_12  C16  C15  C14  C13    0.00   0.0  0
 7FJ  CONST_13  C20  C19  C18  C17    0.00   0.0  0
 7FJ  CONST_14  C20  C21  C22  C17    0.00   0.0  0
 7FJ  CONST_15  C21  C22  C17  C18    0.00   0.0  0
 7FJ  CONST_16  C21  C20  C19  C18    0.00   0.0  0
 7FJ  CONST_17  C22  C17  C18  C19    0.00   0.0  0
 7FJ  CONST_18  C22  C21  C20  C19    0.00   0.0  0
 7FJ  CONST_19  C13  C12  C11  C10  180.00   0.0  0
 7FJ  CONST_20  C15  C16  C11  C10  180.00   0.0  0
 7FJ  CONST_21  C19  C18  C17  C10  180.00   0.0  0
 7FJ  CONST_22  C21  C22  C17  C10  180.00   0.0  0
 7FJ  CONST_23  O01  C14  C13  C12  180.00   0.0  0
 7FJ  CONST_24  C16  C15  C14  O01  180.00   0.0  0
 7FJ  CONST_25  O02  C20  C19  C18  180.00   0.0  0
 7FJ  CONST_26  C22  C21  C20  O02  180.00   0.0  0
 7FJ  CONST_27  H3   C03  C02  C01    0.00   0.0  0
 7FJ  CONST_28  H4   C04  C03  C02  180.00   0.0  0
 7FJ  CONST_29  H6   C06  C07  C02  180.00   0.0  0
 7FJ  CONST_30  H5   C05  C04  C03  180.00   0.0  0
 7FJ  CONST_31  H12  C13  C12  C11  180.00   0.0  0
 7FJ  CONST_32  H14  C15  C16  C11  180.00   0.0  0
 7FJ  CONST_33  H15  C16  C11  C12  180.00   0.0  0
 7FJ  CONST_34  H11  C12  C13  C14  180.00   0.0  0
 7FJ  CONST_35  H17  C19  C18  C17  180.00   0.0  0
 7FJ  CONST_36  H19  C21  C22  C17  180.00   0.0  0
 7FJ  CONST_37  H20  C22  C17  C18  180.00   0.0  0
 7FJ  CONST_38  H16  C18  C19  C20  180.00   0.0  0
 7FJ  Var_01    C07  C08  C09  C01   -1.10  30.0  1
 7FJ  Var_02    C09  C08  C07  C02   -0.12  30.0  1
 7FJ  Var_03    C08  C09  C01  C02    1.82  30.0  1
 7FJ  Var_04    C09  C01  C02  C03  178.87  30.0  1
 7FJ  Var_05    C11  C10  C09  C01  177.32  30.0  2
 7FJ  Var_06    C12  C11  C10  C09  -58.85  30.0  2
 7FJ  Var_07    C18  C17  C10  C09  -56.56  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
 7FJ  plan-1  C10  0.020
 7FJ  plan-1  C11  0.020
 7FJ  plan-1  C12  0.020
 7FJ  plan-1  C13  0.020
 7FJ  plan-1  C14  0.020
 7FJ  plan-1  O01  0.020
 7FJ  plan-1  C15  0.020
 7FJ  plan-1  C16  0.020
 7FJ  plan-1  H11  0.020
 7FJ  plan-1  H12  0.020
 7FJ  plan-1  H14  0.020
 7FJ  plan-1  H15  0.020
 7FJ  plan-2  C10  0.020
 7FJ  plan-2  C17  0.020
 7FJ  plan-2  C18  0.020
 7FJ  plan-2  C19  0.020
 7FJ  plan-2  C20  0.020
 7FJ  plan-2  O02  0.020
 7FJ  plan-2  C21  0.020
 7FJ  plan-2  C22  0.020
 7FJ  plan-2  H16  0.020
 7FJ  plan-2  H17  0.020
 7FJ  plan-2  H19  0.020
 7FJ  plan-2  H20  0.020
 7FJ  plan-3  C01  0.020
 7FJ  plan-3  C02  0.020
 7FJ  plan-3  C03  0.020
 7FJ  plan-3  C04  0.020
 7FJ  plan-3  C05  0.020
 7FJ  plan-3  C06  0.020
 7FJ  plan-3  C07  0.020
 7FJ  plan-3  C08  0.020
 7FJ  plan-3  H3   0.020
 7FJ  plan-3  H4   0.020
 7FJ  plan-3  H5   0.020
 7FJ  plan-3  H6   0.020

