# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 04:32:14 2020
#   Inital geometry file: a 104 line input string
#   Ligand name: (~{E})-3-[4-oxidanyl-3-(3-propan-2-ylphenyl)phenyl]prop-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1cccc(c1)c2cc(\C=C\C(O)=O)ccc2O
#
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
 J57  J57  '(~{E})-3-[4-oxidanyl-3-(3-propan-2-ylphenyl)phenyl]prop-2-enoic acid'  ligand  39  21  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_J57
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
 J57  C1   C  C1    0  -0.432  -4.6248   0.0384   0.3241
 J57  C2   C  C1    0  -0.215  -3.3624   0.4312   0.1042
 J57  C3   C  CR6   0   0.145  -2.1997  -0.4237  -0.0624
 J57  C4   C  CR16  0  -0.346  -0.9454   0.1695  -0.2195
 J57  C5   C  CR6   0  -0.028   0.2221  -0.5686  -0.3656
 J57  C6   C  CR6   0   0.117   1.5225   0.1191  -0.5260
 J57  C7   C  CR16  0  -0.374   2.5993  -0.1699   0.3138
 J57  C8   C  CR6   0   0.193   3.8153   0.4929   0.1996
 J57  O    O  O     0  -0.456  -5.5642   2.2295   0.4243
 J57  C    C  C     0   0.533  -5.6987   1.0270   0.4749
 J57  O1   O  OH1   0  -0.606  -6.8761   0.4404   0.6819
 J57  C17  C  CR16  0  -0.304  -2.2655  -1.8206  -0.0635
 J57  C16  C  CR16  0  -0.358  -1.1250  -2.5786  -0.2192
 J57  C15  C  CR6   0   0.327   0.1211  -1.9667  -0.3736
 J57  O2   O  OH1   0  -0.609   1.2406  -2.6808  -0.5527
 J57  C14  C  CR16  0  -0.324   1.6786   1.1002  -1.5014
 J57  C13  C  CR16  0  -0.224   2.8886   1.7701  -1.6291
 J57  C12  C  CR16  0  -0.326   3.9487   1.4696  -0.7884
 J57  C9   C  CH1   0  -0.326   4.9558   0.1599   1.1336
 J57  C11  C  CH3   0  -0.643   6.1696  -0.3741   0.3741
 J57  C10  C  CH3   0  -0.643   5.3317   1.3586   2.0035
 J57  H1   H  H     0   0.277  -4.8963  -1.0070   0.4043
 J57  H2   H  H     0   0.267  -3.1660   1.4976   0.0424
 J57  H3   H  HCR6  0   0.261  -0.8729   1.2513  -0.2060
 J57  H4   H  HCR6  0   0.241   2.4847  -0.9206   1.0866
 J57  H    H  HOH1  0   0.479  -7.5659   1.1129   0.7801
 J57  H17  H  HCR6  0   0.264  -3.2125  -2.3309   0.0548
 J57  H16  H  HCR6  0   0.279  -1.1972  -3.6602  -0.2312
 J57  H15  H  HOH1  0   0.481   1.0462  -3.6253  -0.5372
 J57  H14  H  HCR6  0   0.251   0.8594   1.3338  -2.1706
 J57  H13  H  HCR6  0   0.254   3.0031   2.5280  -2.3932
 J57  H12  H  HCR6  0   0.247   4.8855   2.0031  -0.9030
 J57  H5   H  HCH1  0   0.239   4.6079  -0.6363   1.7987
 J57  H10  H  HCH3  0   0.219   6.5927   0.3812  -0.2908
 J57  H11  H  HCH3  0   0.230   6.9547  -0.6738   1.0702
 J57  H9   H  HCH3  0   0.230   5.9087  -1.2435  -0.2307
 J57  H7   H  HCH3  0   0.230   4.4708   1.7300   2.5608
 J57  H6   H  HCH3  0   0.229   6.1037   1.0850   2.7246
 J57  H8   H  HCH3  0   0.220   5.7206   2.1825   1.4022

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
 J57  C11  C9   single    1.528  0.020  1.528
 J57  C10  C9   single    1.528  0.020  1.528
 J57  C9   C8   single    1.511  0.020  1.511
 J57  C8   C12  aromatic  1.396  0.020  1.396
 J57  C8   C7   aromatic  1.390  0.020  1.390
 J57  C12  C13  aromatic  1.386  0.020  1.386
 J57  C7   C6   aromatic  1.396  0.020  1.396
 J57  C13  C14  aromatic  1.389  0.020  1.389
 J57  C6   C14  aromatic  1.392  0.020  1.392
 J57  C6   C5   single    1.480  0.020  1.480
 J57  O    C    double    1.211  0.020  1.211
 J57  C4   C5   aromatic  1.389  0.020  1.389
 J57  C4   C3   aromatic  1.396  0.020  1.396
 J57  C5   C15  aromatic  1.402  0.020  1.402
 J57  C    O1   single    1.332  0.020  1.332
 J57  C    C1   single    1.467  0.020  1.467
 J57  C2   C3   single    1.453  0.020  1.453
 J57  C2   C1   double    1.340  0.020  1.340
 J57  C3   C17  aromatic  1.398  0.020  1.398
 J57  C15  O2   single    1.340  0.020  1.340
 J57  C15  C16  aromatic  1.397  0.020  1.397
 J57  C17  C16  aromatic  1.378  0.020  1.378
 J57  C1   H1   single    0.930  0.020  1.080
 J57  C2   H2   single    0.930  0.020  1.080
 J57  C4   H3   single    0.930  0.020  1.080
 J57  C7   H4   single    0.930  0.020  1.080
 J57  O1   H    single    0.850  0.020  0.980
 J57  C17  H17  single    0.930  0.020  1.080
 J57  C16  H16  single    0.930  0.020  1.080
 J57  O2   H15  single    0.850  0.020  0.980
 J57  C14  H14  single    0.930  0.020  1.080
 J57  C13  H13  single    0.930  0.020  1.080
 J57  C12  H12  single    0.930  0.020  1.080
 J57  C9   H5   single    0.970  0.020  1.090
 J57  C11  H10  single    0.970  0.020  1.090
 J57  C11  H11  single    0.970  0.020  1.090
 J57  C11  H9   single    0.970  0.020  1.090
 J57  C10  H7   single    0.970  0.020  1.090
 J57  C10  H6   single    0.970  0.020  1.090
 J57  C10  H8   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
 J57  H1   C1   C    117.34  3.000
 J57  H1   C1   C2   122.08  3.000
 J57  C    C1   C2   120.58  3.000
 J57  H2   C2   C3   115.25  3.000
 J57  H2   C2   C1   117.86  3.000
 J57  C3   C2   C1   126.88  3.000
 J57  C17  C3   C4   117.81  3.000
 J57  C17  C3   C2   123.39  3.000
 J57  C4   C3   C2   118.80  3.000
 J57  H3   C4   C5   118.38  3.000
 J57  H3   C4   C3   118.85  3.000
 J57  C5   C4   C3   122.76  3.000
 J57  C15  C5   C6   121.75  3.000
 J57  C15  C5   C4   118.04  3.000
 J57  C6   C5   C4   120.20  3.000
 J57  C14  C6   C7   118.75  3.000
 J57  C14  C6   C5   120.13  3.000
 J57  C7   C6   C5   121.10  3.000
 J57  H4   C7   C8   118.80  3.000
 J57  H4   C7   C6   119.41  3.000
 J57  C8   C7   C6   121.79  3.000
 J57  C9   C8   C12  121.30  3.000
 J57  C12  C8   C7   118.40  3.000
 J57  C9   C8   C7   120.29  3.000
 J57  O1   C    O    122.82  3.000
 J57  O1   C    C1   111.49  3.000
 J57  O    C    C1   125.69  3.000
 J57  H    O1   C    109.86  3.000
 J57  H17  C17  C16  118.50  3.000
 J57  H17  C17  C3   120.81  3.000
 J57  C16  C17  C3   120.70  3.000
 J57  H16  C16  C15  119.68  3.000
 J57  H16  C16  C17  119.66  3.000
 J57  C15  C16  C17  120.65  3.000
 J57  O2   C15  C16  121.79  3.000
 J57  C16  C15  C5   120.04  3.000
 J57  O2   C15  C5   118.17  3.000
 J57  H15  O2   C15  110.57  3.000
 J57  H14  C14  C13  119.87  3.000
 J57  H14  C14  C6   120.00  3.000
 J57  C13  C14  C6   120.13  3.000
 J57  H13  C13  C12  119.95  3.000
 J57  H13  C13  C14  119.66  3.000
 J57  C12  C13  C14  120.40  3.000
 J57  H12  C12  C13  119.35  3.000
 J57  H12  C12  C8   120.12  3.000
 J57  C13  C12  C8   120.53  3.000
 J57  H5   C9   C10  107.64  3.000
 J57  H5   C9   C11  107.48  3.000
 J57  C10  C9   C11  111.20  3.000
 J57  H5   C9   C8   107.22  3.000
 J57  C10  C9   C8   111.39  3.000
 J57  C11  C9   C8   111.67  3.000
 J57  H9   C11  H11  107.87  3.000
 J57  H9   C11  H10  107.85  3.000
 J57  H11  C11  H10  107.44  3.000
 J57  H9   C11  C9   111.36  3.000
 J57  H11  C11  C9   110.51  3.000
 J57  H10  C11  C9   111.64  3.000
 J57  H8   C10  H6   107.53  3.000
 J57  H8   C10  H7   107.80  3.000
 J57  H6   C10  H7   107.82  3.000
 J57  H8   C10  C9   111.48  3.000
 J57  H6   C10  C9   110.70  3.000
 J57  H7   C10  C9   111.33  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
 J57  CONST_01  C6   C5   C4   C3    180.00   0.0  0
 J57  CONST_02  C15  C5   C4   C3      0.00   0.0  0
 J57  CONST_03  C15  C16  C17  C3      0.00   0.0  0
 J57  CONST_06  C16  C15  C5   C4      0.00   0.0  0
 J57  CONST_07  C16  C17  C3   C4      0.00   0.0  0
 J57  CONST_08  C8   C7   C6   C5    180.00   0.0  0
 J57  CONST_09  C13  C14  C6   C5    180.00   0.0  0
 J57  CONST_10  C17  C3   C4   C5      0.00   0.0  0
 J57  CONST_11  C17  C16  C15  C5      0.00   0.0  0
 J57  CONST_12  C12  C8   C7   C6      0.00   0.0  0
 J57  CONST_13  C12  C13  C14  C6      0.00   0.0  0
 J57  CONST_14  C16  C15  C5   C6    180.00   0.0  0
 J57  CONST_15  C13  C12  C8   C7      0.00   0.0  0
 J57  CONST_16  C13  C14  C6   C7      0.00   0.0  0
 J57  CONST_18  C14  C13  C12  C8      0.00   0.0  0
 J57  CONST_19  C14  C6   C7   C8      0.00   0.0  0
 J57  CONST_21  C5   C4   C3   C2    180.00   0.0  0
 J57  CONST_22  C16  C17  C3   C2    180.00   0.0  0
 J57  CONST_23  O2   C15  C5   C4    180.00   0.0  0
 J57  CONST_24  C9   C8   C7   C6    180.00   0.0  0
 J57  CONST_25  O2   C15  C5   C6      0.00   0.0  0
 J57  CONST_26  O2   C15  C16  C17   180.00   0.0  0
 J57  CONST_27  C9   C8   C12  C13   180.00   0.0  0
 J57  CONST_28  H16  C16  C17  C3    180.00   0.0  0
 J57  CONST_29  H17  C17  C3   C4    180.00   0.0  0
 J57  CONST_30  H4   C7   C6   C5      0.00   0.0  0
 J57  CONST_31  H14  C14  C6   C5      0.00   0.0  0
 J57  CONST_32  H13  C13  C14  C6    180.00   0.0  0
 J57  CONST_33  H3   C4   C5   C6      0.00   0.0  0
 J57  CONST_34  H12  C12  C8   C7    180.00   0.0  0
 J57  CONST_35  H    O1   C    C1    180.00   0.0  0
 J57  Var_01    C4   C3   C2   C1   -176.88  30.0  2
 J57  Var_02    C11  C9   C8   C7    118.50  30.0  2
 J57  Var_03    C    C1   C2   C3    179.87   0.0  2
 J57  Var_04    H10  C11  C9   C8     64.45  30.0  3
 J57  Var_05    H7   C10  C9   C8     55.79  30.0  3
 J57  Var_06    O    C    C1   C2     -0.26  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
 J57  plan-1  C2   0.020
 J57  plan-1  C3   0.020
 J57  plan-1  C4   0.020
 J57  plan-1  C5   0.020
 J57  plan-1  C6   0.020
 J57  plan-1  C17  0.020
 J57  plan-1  C16  0.020
 J57  plan-1  C15  0.020
 J57  plan-1  O2   0.020
 J57  plan-1  H3   0.020
 J57  plan-1  H17  0.020
 J57  plan-1  H16  0.020
 J57  plan-2  C5   0.020
 J57  plan-2  C6   0.020
 J57  plan-2  C7   0.020
 J57  plan-2  C8   0.020
 J57  plan-2  C14  0.020
 J57  plan-2  C13  0.020
 J57  plan-2  C12  0.020
 J57  plan-2  C9   0.020
 J57  plan-2  H4   0.020
 J57  plan-2  H14  0.020
 J57  plan-2  H13  0.020
 J57  plan-2  H12  0.020
 J57  plan-3  C1   0.020
 J57  plan-3  O    0.020
 J57  plan-3  C    0.020
 J57  plan-3  O1   0.020
 J57  plan-3  H    0.020
 J57  plan-4  C1   0.020
 J57  plan-4  C2   0.020
 J57  plan-4  C3   0.020
 J57  plan-4  C    0.020
 J57  plan-4  H1   0.020
 J57  plan-4  H2   0.020

