# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 14:34:33 2020
#   Inital geometry file: a 105 line input string
#   Ligand name: 4,4'-(2-phenylethene-1,1-diyl)diphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(cc1)C(=Cc2ccccc2)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
 5DJ  5DJ  4,4'-(2-phenylethene-1,1-diyl)diphenol  ligand  38  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 OK
;

data_comp_5DJ
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
 5DJ  C01  C  CR16  0  -0.252  -1.1726   0.9471   1.1047
 5DJ  C06  C  CR16  0  -0.288  -1.9119   2.1210   1.2039
 5DJ  C05  C  CR6   0   0.288  -1.8001   3.0889   0.2050
 5DJ  O01  O  OH1   0  -0.704  -2.4694   4.2493   0.2102
 5DJ  C04  C  CR16  0  -0.310  -0.9282   2.8574  -0.8665
 5DJ  C03  C  CR16  0  -0.254  -0.1958   1.7043  -0.9327
 5DJ  C02  C  CR6   0  -0.009  -0.3168   0.7144   0.0418
 5DJ  C14  C  C     0   0.041   0.4589  -0.5278  -0.0504
 5DJ  C07  C  CR6   0  -0.048   1.9308  -0.4406  -0.1048
 5DJ  C08  C  CR16  0  -0.297   2.7080  -1.3863  -0.7632
 5DJ  C09  C  CR16  0  -0.317   4.0812  -1.3029  -0.7599
 5DJ  C10  C  CR6   0   0.357   4.7209  -0.2445  -0.0868
 5DJ  O02  O  OH1   0  -0.626   6.0731  -0.2117  -0.1181
 5DJ  C11  C  CR16  0  -0.376   3.9514   0.7040   0.5598
 5DJ  C12  C  CR16  0  -0.176   2.5863   0.6031   0.5370
 5DJ  C13  C  C1    0  -0.330  -0.1586  -1.7054  -0.0199
 5DJ  C15  C  CR6   0   0.138  -1.6086  -1.8313  -0.0629
 5DJ  C16  C  CR16  0  -0.265  -2.3538  -0.8920  -0.7583
 5DJ  C17  C  CR16  0  -0.320  -3.7335  -1.0044  -0.8473
 5DJ  C18  C  CR16  0  -0.220  -4.3860  -2.0555  -0.2178
 5DJ  C19  C  CR16  0  -0.300  -3.6395  -3.0330   0.4445
 5DJ  C20  C  CR16  0  -0.285  -2.2622  -2.9251   0.5179
 5DJ  H1   H  HCR6  0   0.250  -1.2684   0.2040   1.8931
 5DJ  H2   H  HCR6  0   0.283  -2.5800   2.3288   2.0297
 5DJ  H3   H  HOH1  0   0.458  -3.0402   4.3468   0.9805
 5DJ  H4   H  HCR6  0   0.271  -0.8213   3.6087  -1.6581
 5DJ  H5   H  HCR6  0   0.257   0.4823   1.5325  -1.7537
 5DJ  H6   H  HCR6  0   0.267   2.2524  -2.2046  -1.3117
 5DJ  H7   H  HCR6  0   0.274   4.6673  -2.0528  -1.2925
 5DJ  H8   H  HOH1  0   0.456   6.3984   0.5635   0.3571
 5DJ  H9   H  HCR6  0   0.225   4.3462   1.5589   1.0952
 5DJ  H10  H  HCR6  0   0.271   2.0317   1.3610   1.0494
 5DJ  H11  H  H     0   0.268   0.4207  -2.6236   0.0624
 5DJ  H12  H  HCR6  0   0.242  -1.8318  -0.0767  -1.2367
 5DJ  H13  H  HCR6  0   0.262  -4.2752  -0.2709  -1.4270
 5DJ  H14  H  HCR6  0   0.257  -5.4616  -2.1431  -0.2889
 5DJ  H15  H  HCR6  0   0.254  -4.1373  -3.8794   0.9171
 5DJ  H16  H  HCR6  0   0.257  -1.6879  -3.6825   1.0473

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
 5DJ  C18  C19  aromatic  1.397  0.020  1.397
 5DJ  C18  C17  aromatic  1.388  0.020  1.388
 5DJ  C19  C20  aromatic  1.384  0.020  1.384
 5DJ  C17  C16  aromatic  1.387  0.020  1.387
 5DJ  C20  C15  aromatic  1.400  0.020  1.400
 5DJ  C16  C15  aromatic  1.386  0.020  1.386
 5DJ  C15  C13  single    1.456  0.020  1.456
 5DJ  C13  C14  double    1.330  0.020  1.330
 5DJ  C12  C11  aromatic  1.369  0.020  1.369
 5DJ  C12  C07  aromatic  1.390  0.020  1.390
 5DJ  C14  C07  single    1.476  0.020  1.476
 5DJ  C14  C02  single    1.467  0.020  1.467
 5DJ  C11  C10  aromatic  1.382  0.020  1.382
 5DJ  C01  C02  aromatic  1.384  0.020  1.384
 5DJ  C01  C06  aromatic  1.391  0.020  1.391
 5DJ  C07  C08  aromatic  1.390  0.020  1.390
 5DJ  C02  C03  aromatic  1.394  0.020  1.394
 5DJ  C06  C05  aromatic  1.395  0.020  1.395
 5DJ  C10  O02  single    1.353  0.020  1.353
 5DJ  C10  C09  aromatic  1.408  0.020  1.408
 5DJ  C03  C04  aromatic  1.368  0.020  1.368
 5DJ  C05  C04  aromatic  1.401  0.020  1.401
 5DJ  C05  O01  single    1.340  0.020  1.340
 5DJ  C08  C09  aromatic  1.376  0.020  1.376
 5DJ  C01  H1   single    0.930  0.020  1.080
 5DJ  C06  H2   single    0.930  0.020  1.080
 5DJ  O01  H3   single    0.850  0.020  0.980
 5DJ  C04  H4   single    0.930  0.020  1.080
 5DJ  C03  H5   single    0.930  0.020  1.080
 5DJ  C08  H6   single    0.930  0.020  1.080
 5DJ  C09  H7   single    0.930  0.020  1.080
 5DJ  O02  H8   single    0.850  0.020  0.980
 5DJ  C11  H9   single    0.930  0.020  1.080
 5DJ  C12  H10  single    0.930  0.020  1.080
 5DJ  C13  H11  single    0.930  0.020  1.080
 5DJ  C16  H12  single    0.930  0.020  1.080
 5DJ  C17  H13  single    0.930  0.020  1.080
 5DJ  C18  H14  single    0.930  0.020  1.080
 5DJ  C19  H15  single    0.930  0.020  1.080
 5DJ  C20  H16  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
 5DJ  H1   C01  C02  119.74  3.000
 5DJ  H1   C01  C06  118.57  3.000
 5DJ  C02  C01  C06  121.69  3.000
 5DJ  H2   C06  C05  117.55  3.000
 5DJ  H2   C06  C01  123.00  3.000
 5DJ  C05  C06  C01  119.46  3.000
 5DJ  C04  C05  O01  117.20  3.000
 5DJ  O01  C05  C06  123.92  3.000
 5DJ  C04  C05  C06  118.88  3.000
 5DJ  H3   O01  C05  112.75  3.000
 5DJ  H4   C04  C03  119.37  3.000
 5DJ  H4   C04  C05  119.98  3.000
 5DJ  C03  C04  C05  120.65  3.000
 5DJ  H5   C03  C02  118.26  3.000
 5DJ  H5   C03  C04  120.52  3.000
 5DJ  C02  C03  C04  121.22  3.000
 5DJ  C14  C02  C03  120.75  3.000
 5DJ  C03  C02  C01  118.09  3.000
 5DJ  C14  C02  C01  121.16  3.000
 5DJ  C13  C14  C07  121.09  3.000
 5DJ  C07  C14  C02  118.66  3.000
 5DJ  C13  C14  C02  120.18  3.000
 5DJ  C12  C07  C08  117.78  3.000
 5DJ  C08  C07  C14  122.35  3.000
 5DJ  C12  C07  C14  119.87  3.000
 5DJ  H6   C08  C09  117.77  3.000
 5DJ  H6   C08  C07  121.17  3.000
 5DJ  C09  C08  C07  121.05  3.000
 5DJ  H7   C09  C10  120.41  3.000
 5DJ  H7   C09  C08  119.57  3.000
 5DJ  C10  C09  C08  120.01  3.000
 5DJ  C11  C10  O02  123.42  3.000
 5DJ  O02  C10  C09  117.46  3.000
 5DJ  C11  C10  C09  119.12  3.000
 5DJ  H8   O02  C10  110.16  3.000
 5DJ  H9   C11  C12  115.46  3.000
 5DJ  H9   C11  C10  124.75  3.000
 5DJ  C12  C11  C10  119.79  3.000
 5DJ  H10  C12  C11  117.17  3.000
 5DJ  H10  C12  C07  120.58  3.000
 5DJ  C11  C12  C07  122.24  3.000
 5DJ  H11  C13  C15  117.34  3.000
 5DJ  H11  C13  C14  120.09  3.000
 5DJ  C15  C13  C14  122.56  3.000
 5DJ  C20  C15  C16  119.11  3.000
 5DJ  C16  C15  C13  119.45  3.000
 5DJ  C20  C15  C13  121.33  3.000
 5DJ  H12  C16  C17  120.90  3.000
 5DJ  H12  C16  C15  118.30  3.000
 5DJ  C17  C16  C15  120.80  3.000
 5DJ  H13  C17  C18  121.45  3.000
 5DJ  H13  C17  C16  118.56  3.000
 5DJ  C18  C17  C16  119.98  3.000
 5DJ  H14  C18  C19  120.39  3.000
 5DJ  H14  C18  C17  119.94  3.000
 5DJ  C19  C18  C17  119.59  3.000
 5DJ  H15  C19  C20  119.49  3.000
 5DJ  H15  C19  C18  120.34  3.000
 5DJ  C20  C19  C18  120.17  3.000
 5DJ  H16  C20  C19  119.80  3.000
 5DJ  H16  C20  C15  119.95  3.000
 5DJ  C19  C20  C15  120.24  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
 5DJ  CONST_01  C04  C03  C02  C01     0.00   0.0  0
 5DJ  CONST_02  C04  C05  C06  C01     0.00   0.0  0
 5DJ  CONST_03  C03  C02  C01  C06     0.00   0.0  0
 5DJ  CONST_04  C03  C04  C05  C06     0.00   0.0  0
 5DJ  CONST_05  C02  C01  C06  C05     0.00   0.0  0
 5DJ  CONST_06  C02  C03  C04  C05     0.00   0.0  0
 5DJ  CONST_07  C10  C11  C12  C07     0.00   0.0  0
 5DJ  CONST_08  C10  C09  C08  C07     0.00   0.0  0
 5DJ  CONST_09  C11  C12  C07  C08     0.00   0.0  0
 5DJ  CONST_10  C11  C10  C09  C08     0.00   0.0  0
 5DJ  CONST_11  C12  C11  C10  C09     0.00   0.0  0
 5DJ  CONST_12  C12  C07  C08  C09     0.00   0.0  0
 5DJ  CONST_13  C18  C19  C20  C15     0.00   0.0  0
 5DJ  CONST_14  C18  C17  C16  C15     0.00   0.0  0
 5DJ  CONST_15  C19  C18  C17  C16     0.00   0.0  0
 5DJ  CONST_16  C19  C20  C15  C16     0.00   0.0  0
 5DJ  CONST_17  C20  C19  C18  C17     0.00   0.0  0
 5DJ  CONST_18  C20  C15  C16  C17     0.00   0.0  0
 5DJ  CONST_19  O01  C05  C06  C01   180.00   0.0  0
 5DJ  CONST_20  C14  C02  C01  C06   180.00   0.0  0
 5DJ  CONST_21  C03  C04  C05  O01   180.00   0.0  0
 5DJ  CONST_22  C14  C02  C03  C04   180.00   0.0  0
 5DJ  CONST_23  C11  C12  C07  C14   180.00   0.0  0
 5DJ  CONST_24  C09  C08  C07  C14   180.00   0.0  0
 5DJ  CONST_25  O02  C10  C09  C08   180.00   0.0  0
 5DJ  CONST_26  C12  C11  C10  O02   180.00   0.0  0
 5DJ  CONST_27  C19  C20  C15  C13   180.00   0.0  0
 5DJ  CONST_28  C17  C16  C15  C13   180.00   0.0  0
 5DJ  CONST_29  H5   C03  C02  C01   180.00   0.0  0
 5DJ  CONST_30  H4   C04  C05  C06   180.00   0.0  0
 5DJ  CONST_31  H1   C01  C06  C05   180.00   0.0  0
 5DJ  CONST_32  H2   C06  C05  C04   180.00   0.0  0
 5DJ  CONST_33  H9   C11  C12  C07   180.00   0.0  0
 5DJ  CONST_34  H7   C09  C08  C07   180.00   0.0  0
 5DJ  CONST_35  H10  C12  C07  C08   180.00   0.0  0
 5DJ  CONST_36  H6   C08  C09  C10   180.00   0.0  0
 5DJ  CONST_37  H15  C19  C20  C15   180.00   0.0  0
 5DJ  CONST_38  H13  C17  C16  C15   180.00   0.0  0
 5DJ  CONST_39  H14  C18  C17  C16   180.00   0.0  0
 5DJ  CONST_40  H16  C20  C15  C16   180.00   0.0  0
 5DJ  CONST_41  H12  C16  C17  C18   180.00   0.0  0
 5DJ  Var_01    C07  C14  C02  C01  -121.02  30.0  2
 5DJ  Var_02    C12  C07  C14  C02    30.70  30.0  2
 5DJ  Var_03    C15  C13  C14  C02     7.78   0.0  2
 5DJ  Var_04    C20  C15  C13  C14  -152.39  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
 5DJ  plan-1  C01  0.020
 5DJ  plan-1  C06  0.020
 5DJ  plan-1  C05  0.020
 5DJ  plan-1  O01  0.020
 5DJ  plan-1  C04  0.020
 5DJ  plan-1  C03  0.020
 5DJ  plan-1  C02  0.020
 5DJ  plan-1  C14  0.020
 5DJ  plan-1  H1   0.020
 5DJ  plan-1  H2   0.020
 5DJ  plan-1  H4   0.020
 5DJ  plan-1  H5   0.020
 5DJ  plan-2  C14  0.020
 5DJ  plan-2  C07  0.020
 5DJ  plan-2  C08  0.020
 5DJ  plan-2  C09  0.020
 5DJ  plan-2  C10  0.020
 5DJ  plan-2  O02  0.020
 5DJ  plan-2  C11  0.020
 5DJ  plan-2  C12  0.020
 5DJ  plan-2  H6   0.020
 5DJ  plan-2  H7   0.020
 5DJ  plan-2  H9   0.020
 5DJ  plan-2  H10  0.020
 5DJ  plan-3  C13  0.020
 5DJ  plan-3  C15  0.020
 5DJ  plan-3  C16  0.020
 5DJ  plan-3  C17  0.020
 5DJ  plan-3  C18  0.020
 5DJ  plan-3  C19  0.020
 5DJ  plan-3  C20  0.020
 5DJ  plan-3  H12  0.020
 5DJ  plan-3  H13  0.020
 5DJ  plan-3  H14  0.020
 5DJ  plan-3  H15  0.020
 5DJ  plan-3  H16  0.020
 5DJ  plan-4  C02  0.020
 5DJ  plan-4  C14  0.020
 5DJ  plan-4  C07  0.020
 5DJ  plan-4  C13  0.020
 5DJ  plan-4  C15  0.020
 5DJ  plan-4  H11  0.020

