# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 20:14:16 2020
#   Inital geometry file: a 118 line input string
#   Ligand name: (~{E})-3-[4-oxidanyl-3-[3-(phenylmethyl)phenyl]phenyl]prop-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)/C=C/c1ccc(O)c(c1)c2cccc(Cc3ccccc3)c2
#
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
 7O0  7O0  '(~{E})-3-[4-oxidanyl-3-[3-(phenylmethyl)phenyl]phenyl]prop-2-enoic acid'  ligand  42  25  .  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_7O0
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
 7O0  C2   C  C1     0  -0.252   4.1523  -0.5750  -0.0442
 7O0  C5   C  CR6    0  -0.023   0.9039   1.3206   0.0638
 7O0  C6   C  CR6    0   0.041  -0.4367   1.2060  -0.5537
 7O0  C7   C  CR16   0  -0.392  -1.5795   1.0852   0.2419
 7O0  C8   C  CR6    0   0.164  -2.8442   0.9599  -0.3209
 7O0  C11  C  CR16   0  -0.328  -6.0068  -0.7424   0.0697
 7O0  C16  C  CR16   0  -0.297  -2.9626   0.9548  -1.7089
 7O0  C15  C  CR16   0  -0.285  -3.9134  -1.7147   0.7092
 7O0  C14  C  CR16   0  -0.240  -4.4717  -2.9810   0.6208
 7O0  C13  C  CR16   0  -0.272  -5.8035  -3.1338   0.2514
 7O0  C12  C  CR16   0  -0.240  -6.5696  -2.0105  -0.0239
 7O0  C17  C  CR16   0  -0.225  -1.8379   1.0707  -2.5105
 7O0  C    C  C      0   0.401   6.3362  -1.8010  -0.0347
 7O0  O    O  O      0  -0.603   5.9137  -2.6262  -0.8700
 7O0  C4   C  CR16   0  -0.359   1.8973   0.3928  -0.2361
 7O0  O1   O  OC    -1  -0.620   7.4690  -1.7891   0.4925
 7O0  C1   C  C1     0  -0.448   5.4053  -0.6951   0.4025
 7O0  C3   C  CR6    0   0.155   3.1749   0.4504   0.3176
 7O0  C21  C  CR16   0  -0.317   3.4453   1.5006   1.2019
 7O0  C20  C  CR16   0  -0.313   2.4842   2.4419   1.5070
 7O0  C19  C  CR6    0   0.297   1.2097   2.3638   0.9446
 7O0  O2   O  OH1    0  -0.616   0.3333   3.3306   1.2785
 7O0  C18  C  CR16   0  -0.305  -0.5789   1.1967  -1.9388
 7O0  C9   C  CH2    0  -0.593  -4.0654   0.7980   0.5464
 7O0  C10  C  CR6    0   0.139  -4.6751  -0.5788   0.4367
 7O0  H2   H  H      0   0.233   3.8014  -1.3157  -0.7576
 7O0  H4   H  HCR6   0   0.265  -1.4810   1.0533   1.3220
 7O0  H12  H  HCR6   0   0.251  -3.9410   0.8513  -2.1636
 7O0  H10  H  HCR6   0   0.254  -3.8669  -3.8521   0.8383
 7O0  H9   H  HCR6   0   0.254  -6.2382  -4.1222   0.1775
 7O0  H8   H  HCR6   0   0.254  -7.6075  -2.1186  -0.3119
 7O0  H13  H  HCR6   0   0.259  -1.9403   1.0685  -3.5880
 7O0  H3   H  HCR6   0   0.254   1.6578  -0.4143  -0.9200
 7O0  H1   H  H      0   0.222   5.8082   0.0158   1.1185
 7O0  H17  H  HCR6   0   0.250   4.4228   1.5942   1.6577
 7O0  H16  H  HCR6   0   0.266   2.7146   3.2580   2.1807
 7O0  H15  H  HOH1   0   0.476  -0.4833   3.2491   0.7699
 7O0  H14  H  HCR6   0   0.256   0.2946   1.2969  -2.5706
 7O0  H6   H  HCH2   0   0.270  -3.8003   1.0004   1.5873
 7O0  H5   H  HCH2   0   0.269  -4.8132   1.5446   0.2693
 7O0  H7   H  HCR6   0   0.249  -6.6127   0.1306  -0.1438
 7O0  H11  H  HCR6   0   0.249  -2.8719  -1.6090   0.9910

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
 7O0  C14  C13  aromatic  1.391  0.020  1.391
 7O0  C14  C15  aromatic  1.387  0.020  1.387
 7O0  C13  C12  aromatic  1.387  0.020  1.387
 7O0  C15  C10  aromatic  1.395  0.020  1.395
 7O0  C12  C11  aromatic  1.391  0.020  1.391
 7O0  C10  C11  aromatic  1.391  0.020  1.391
 7O0  C10  C9   single    1.510  0.020  1.510
 7O0  C9   C8   single    1.507  0.020  1.507
 7O0  C8   C16  aromatic  1.393  0.020  1.393
 7O0  C8   C7   aromatic  1.390  0.020  1.390
 7O0  C16  C17  aromatic  1.386  0.020  1.386
 7O0  C7   C6   aromatic  1.398  0.020  1.398
 7O0  C17  C18  aromatic  1.388  0.020  1.388
 7O0  C6   C18  aromatic  1.392  0.020  1.392
 7O0  C6   C5   single    1.480  0.020  1.480
 7O0  O    C    deloc     1.248  0.020  1.248
 7O0  C4   C5   aromatic  1.392  0.020  1.392
 7O0  C4   C3   aromatic  1.394  0.020  1.394
 7O0  C5   C19  aromatic  1.399  0.020  1.399
 7O0  C2   C3   single    1.462  0.020  1.462
 7O0  C2   C1   double    1.336  0.020  1.336
 7O0  C    C1   single    1.510  0.020  1.510
 7O0  C    O1   deloc     1.250  0.020  1.250
 7O0  C3   C21  aromatic  1.399  0.020  1.399
 7O0  C19  O2   single    1.347  0.020  1.347
 7O0  C19  C20  aromatic  1.395  0.020  1.395
 7O0  C21  C20  aromatic  1.379  0.020  1.379
 7O0  C2   H2   single    0.930  0.020  1.080
 7O0  C7   H4   single    0.930  0.020  1.080
 7O0  C11  H7   single    0.930  0.020  1.080
 7O0  C16  H12  single    0.930  0.020  1.080
 7O0  C15  H11  single    0.930  0.020  1.080
 7O0  C14  H10  single    0.930  0.020  1.080
 7O0  C13  H9   single    0.930  0.020  1.080
 7O0  C12  H8   single    0.930  0.020  1.080
 7O0  C17  H13  single    0.930  0.020  1.080
 7O0  C4   H3   single    0.930  0.020  1.080
 7O0  C1   H1   single    0.930  0.020  1.080
 7O0  C21  H17  single    0.930  0.020  1.080
 7O0  C20  H16  single    0.930  0.020  1.080
 7O0  O2   H15  single    0.850  0.020  0.980
 7O0  C18  H14  single    0.930  0.020  1.080
 7O0  C9   H6   single    0.970  0.020  1.090
 7O0  C9   H5   single    0.970  0.020  1.090

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
 7O0  H2   C2   C3   115.13  3.000
 7O0  H2   C2   C1   117.47  3.000
 7O0  C3   C2   C1   127.40  3.000
 7O0  C19  C5   C4   118.47  3.000
 7O0  C19  C5   C6   121.21  3.000
 7O0  C4   C5   C6   120.32  3.000
 7O0  C18  C6   C7   118.82  3.000
 7O0  C18  C6   C5   120.52  3.000
 7O0  C7   C6   C5   120.64  3.000
 7O0  H4   C7   C8   118.88  3.000
 7O0  H4   C7   C6   119.67  3.000
 7O0  C8   C7   C6   121.42  3.000
 7O0  C9   C8   C16  120.29  3.000
 7O0  C16  C8   C7   118.75  3.000
 7O0  C9   C8   C7   120.94  3.000
 7O0  H7   C11  C10  119.50  3.000
 7O0  H7   C11  C12  119.67  3.000
 7O0  C10  C11  C12  120.83  3.000
 7O0  H12  C16  C17  119.86  3.000
 7O0  H12  C16  C8   119.67  3.000
 7O0  C17  C16  C8   120.47  3.000
 7O0  H11  C15  C10  119.75  3.000
 7O0  H11  C15  C14  119.49  3.000
 7O0  C10  C15  C14  120.76  3.000
 7O0  H10  C14  C13  120.00  3.000
 7O0  H10  C14  C15  119.81  3.000
 7O0  C13  C14  C15  120.19  3.000
 7O0  H9   C13  C12  120.27  3.000
 7O0  H9   C13  C14  120.21  3.000
 7O0  C12  C13  C14  119.51  3.000
 7O0  H8   C12  C13  120.09  3.000
 7O0  H8   C12  C11  119.80  3.000
 7O0  C13  C12  C11  120.11  3.000
 7O0  H13  C17  C18  119.73  3.000
 7O0  H13  C17  C16  119.92  3.000
 7O0  C18  C17  C16  120.35  3.000
 7O0  C1   C    O1   115.45  3.000
 7O0  O1   C    O    126.56  3.000
 7O0  C1   C    O    117.99  3.000
 7O0  H3   C4   C3   118.93  3.000
 7O0  H3   C4   C5   118.31  3.000
 7O0  C3   C4   C5   122.76  3.000
 7O0  H1   C1   C    116.19  3.000
 7O0  H1   C1   C2   120.63  3.000
 7O0  C    C1   C2   123.18  3.000
 7O0  C21  C3   C4   117.34  3.000
 7O0  C21  C3   C2   123.61  3.000
 7O0  C4   C3   C2   119.05  3.000
 7O0  H17  C21  C20  118.48  3.000
 7O0  H17  C21  C3   120.36  3.000
 7O0  C20  C21  C3   121.15  3.000
 7O0  H16  C20  C19  119.15  3.000
 7O0  H16  C20  C21  120.24  3.000
 7O0  C19  C20  C21  120.60  3.000
 7O0  O2   C19  C20  117.02  3.000
 7O0  C20  C19  C5   119.68  3.000
 7O0  O2   C19  C5   123.30  3.000
 7O0  H15  O2   C19  111.05  3.000
 7O0  H14  C18  C17  119.98  3.000
 7O0  H14  C18  C6   119.83  3.000
 7O0  C17  C18  C6   120.19  3.000
 7O0  H5   C9   H6   106.32  3.000
 7O0  H5   C9   C10  109.16  3.000
 7O0  H6   C9   C10  109.63  3.000
 7O0  H5   C9   C8   109.60  3.000
 7O0  H6   C9   C8   109.38  3.000
 7O0  C10  C9   C8   112.55  3.000
 7O0  C9   C10  C15  120.53  3.000
 7O0  C9   C10  C11  120.87  3.000
 7O0  C15  C10  C11  118.60  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
 7O0  CONST_01  C8   C7   C6   C5    180.00   0.0  0
 7O0  CONST_02  C17  C18  C6   C5    180.00   0.0  0
 7O0  CONST_03  C21  C3   C4   C5      0.00   0.0  0
 7O0  CONST_04  C21  C20  C19  C5      0.00   0.0  0
 7O0  CONST_05  C16  C8   C7   C6      0.00   0.0  0
 7O0  CONST_06  C16  C17  C18  C6      0.00   0.0  0
 7O0  CONST_07  C3   C4   C5   C6    180.00   0.0  0
 7O0  CONST_08  C20  C19  C5   C6    180.00   0.0  0
 7O0  CONST_09  C17  C16  C8   C7      0.00   0.0  0
 7O0  CONST_10  C17  C18  C6   C7      0.00   0.0  0
 7O0  CONST_13  C18  C17  C16  C8      0.00   0.0  0
 7O0  CONST_14  C18  C6   C7   C8      0.00   0.0  0
 7O0  CONST_15  C14  C13  C12  C11     0.00   0.0  0
 7O0  CONST_16  C14  C15  C10  C11     0.00   0.0  0
 7O0  CONST_17  C12  C13  C14  C15     0.00   0.0  0
 7O0  CONST_18  C12  C11  C10  C15     0.00   0.0  0
 7O0  CONST_19  C10  C15  C14  C13     0.00   0.0  0
 7O0  CONST_20  C10  C11  C12  C13     0.00   0.0  0
 7O0  CONST_22  C20  C19  C5   C4      0.00   0.0  0
 7O0  CONST_23  C20  C21  C3   C4      0.00   0.0  0
 7O0  CONST_24  C19  C5   C4   C3      0.00   0.0  0
 7O0  CONST_25  C19  C20  C21  C3      0.00   0.0  0
 7O0  CONST_27  C5   C4   C3   C2    180.00   0.0  0
 7O0  CONST_28  C20  C21  C3   C2    180.00   0.0  0
 7O0  CONST_29  C9   C8   C7   C6    180.00   0.0  0
 7O0  CONST_30  O2   C19  C5   C6      0.00   0.0  0
 7O0  CONST_31  C9   C10  C15  C14   180.00   0.0  0
 7O0  CONST_32  C9   C10  C11  C12   180.00   0.0  0
 7O0  CONST_33  C9   C8   C16  C17   180.00   0.0  0
 7O0  CONST_34  O2   C19  C5   C4    180.00   0.0  0
 7O0  CONST_35  O2   C19  C20  C21   180.00   0.0  0
 7O0  CONST_36  H4   C7   C6   C5      0.00   0.0  0
 7O0  CONST_37  H14  C18  C6   C5      0.00   0.0  0
 7O0  CONST_38  H16  C20  C19  C5    180.00   0.0  0
 7O0  CONST_39  H13  C17  C18  C6    180.00   0.0  0
 7O0  CONST_40  H3   C4   C5   C6      0.00   0.0  0
 7O0  CONST_41  H12  C16  C8   C7    180.00   0.0  0
 7O0  CONST_42  H9   C13  C12  C11   180.00   0.0  0
 7O0  CONST_43  H11  C15  C10  C11   180.00   0.0  0
 7O0  CONST_44  H7   C11  C10  C15   180.00   0.0  0
 7O0  CONST_45  H8   C12  C13  C14   180.00   0.0  0
 7O0  CONST_46  H10  C14  C13  C12   180.00   0.0  0
 7O0  CONST_47  H17  C21  C3   C4    180.00   0.0  0
 7O0  Var_01    C10  C9   C8   C7   -110.85  30.0  1
 7O0  Var_02    C15  C10  C9   C8     56.63  30.0  3
 7O0  Var_03    C1   C2   C3   C4   -178.62  30.0  2
 7O0  Var_04    C3   C2   C1   C     179.79   0.0  2
 7O0  Var_05    O    C    C1   C2      1.17  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
 7O0  plan-1  C5   0.020
 7O0  plan-1  C6   0.020
 7O0  plan-1  C7   0.020
 7O0  plan-1  C8   0.020
 7O0  plan-1  C16  0.020
 7O0  plan-1  C17  0.020
 7O0  plan-1  C18  0.020
 7O0  plan-1  C9   0.020
 7O0  plan-1  H4   0.020
 7O0  plan-1  H12  0.020
 7O0  plan-1  H13  0.020
 7O0  plan-1  H14  0.020
 7O0  plan-2  C11  0.020
 7O0  plan-2  C15  0.020
 7O0  plan-2  C14  0.020
 7O0  plan-2  C13  0.020
 7O0  plan-2  C12  0.020
 7O0  plan-2  C9   0.020
 7O0  plan-2  C10  0.020
 7O0  plan-2  H10  0.020
 7O0  plan-2  H9   0.020
 7O0  plan-2  H8   0.020
 7O0  plan-2  H7   0.020
 7O0  plan-2  H11  0.020
 7O0  plan-3  C2   0.020
 7O0  plan-3  C5   0.020
 7O0  plan-3  C6   0.020
 7O0  plan-3  C4   0.020
 7O0  plan-3  C3   0.020
 7O0  plan-3  C21  0.020
 7O0  plan-3  C20  0.020
 7O0  plan-3  C19  0.020
 7O0  plan-3  O2   0.020
 7O0  plan-3  H3   0.020
 7O0  plan-3  H17  0.020
 7O0  plan-3  H16  0.020
 7O0  plan-4  C    0.020
 7O0  plan-4  O    0.020
 7O0  plan-4  O1   0.020
 7O0  plan-4  C1   0.020
 7O0  plan-5  C2   0.020
 7O0  plan-5  C    0.020
 7O0  plan-5  C1   0.020
 7O0  plan-5  C3   0.020
 7O0  plan-5  H2   0.020
 7O0  plan-5  H1   0.020

