# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 02:25:40 2020
#   Inital geometry file: a 118 line input string
#   Ligand name: (~{E})-3-[3-(2-methyl-5-phenyl-phenyl)-4-oxidanyl-phenyl]prop-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1c2cc(\C=C\C(O)=O)ccc2O)c3ccccc3
#
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
 I5W  I5W  '(~{E})-3-[3-(2-methyl-5-phenyl-phenyl)-4-oxidanyl-phenyl]prop-2-enoic acid'  ligand  42  25  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_I5W
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
 I5W  C11   C  CR16   0  -0.340   1.6684  -0.3703   0.2778
 I5W  C12   C  CR6    0  -0.061   0.5700  -0.9195  -0.3731
 I5W  C13   C  CR6    0  -0.010  -0.7639  -0.9529   0.2770
 I5W  C14   C  CR16   0  -0.339  -1.7617  -0.0939  -0.1749
 I5W  C15   C  CR6    0   0.097  -3.0348  -0.0798   0.3944
 I5W  C16   C  CR6    0   0.088  -4.0756   0.8446  -0.0981
 I5W  C17   C  CR16   0  -0.313  -5.4156   0.4544  -0.1412
 I5W  C18   C  CR16   0  -0.239  -6.3948   1.3221  -0.6022
 I5W  C19   C  CR16   0  -0.267  -6.0536   2.5982  -1.0311
 I5W  C20   C  CR16   0  -0.240  -4.7242   2.9981  -0.9939
 I5W  C21   C  CR16   0  -0.314  -3.7457   2.1305  -0.5313
 I5W  C22   C  CR16   0  -0.305  -3.2873  -0.9654   1.4398
 I5W  C23   C  CR16   0  -0.279  -2.3016  -1.8295   1.8892
 I5W  C02   C  CR6    0   0.304   0.7436  -1.4512  -1.6529
 I5W  C03   C  CR16   0  -0.313   2.0045  -1.4179  -2.2498
 I5W  C04   C  CR16   0  -0.317   3.0785  -0.8672  -1.5815
 I5W  C05   C  CR6    0   0.151   2.9376  -0.3294  -0.2969
 I5W  C06   C  C1     0  -0.253   4.0409   0.2614   0.4586
 I5W  C07   C  C1     0  -0.449   5.3239   0.3377   0.0954
 I5W  C08   C  C      0   0.401   6.3887   0.9719   0.9580
 I5W  O09   O  OC    -1  -0.619   7.5418   0.9702   0.4769
 I5W  O10   O  O      0  -0.603   6.0444   1.4395   2.0628
 I5W  C24   C  CR6    0   0.073  -1.0301  -1.8469   1.3234
 I5W  C25   C  CH3    0  -0.736   0.0135  -2.7989   1.8287
 I5W  H111  H  HCR6   0   0.253   1.5244   0.0401   1.2714
 I5W  H141  H  HCR6   0   0.260  -1.5386   0.5805  -0.9940
 I5W  H171  H  HCR6   0   0.254  -5.6972  -0.5432   0.1719
 I5W  H181  H  HCR6   0   0.258  -7.4269   0.9973  -0.6318
 I5W  H191  H  HCR6   0   0.257  -6.8177   3.2758  -1.3897
 I5W  H201  H  HCR6   0   0.258  -4.4465   3.9924  -1.3191
 I5W  H211  H  HCR6   0   0.255  -2.7171   2.4673  -0.4899
 I5W  H221  H  HCR6   0   0.255  -4.2561  -0.9754   1.9234
 I5W  H231  H  HCR6   0   0.253  -2.5255  -2.5080   2.7038
 I5W  H011  H  HOH1   0   0.475  -1.0782  -2.0078  -1.8338
 I5W  H031  H  HCR6   0   0.265   2.1353  -1.8328  -3.2415
 I5W  H041  H  HCR6   0   0.251   4.0429  -0.8603  -2.0736
 I5W  H061  H  H      0   0.234   3.7681   0.6779   1.4242
 I5W  H071  H  H      0   0.223   5.6530  -0.0686  -0.8569
 I5W  H251  H  HCH3   0   0.251   0.7695  -2.2853   2.4258
 I5W  H252  H  HCH3   0   0.251  -0.4343  -3.5670   2.4577
 I5W  H253  H  HCH3   0   0.247   0.5396  -3.2927   1.0117
 I5W  O01   O  OH1    0  -0.614  -0.2617  -2.0142  -2.3497

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
 I5W  C19  C20   aromatic  1.389  0.020  1.389
 I5W  C19  C18   aromatic  1.389  0.020  1.389
 I5W  C20  C21   aromatic  1.387  0.020  1.387
 I5W  C18  C17   aromatic  1.387  0.020  1.387
 I5W  C21  C16   aromatic  1.396  0.020  1.396
 I5W  C17  C16   aromatic  1.396  0.020  1.396
 I5W  C16  C15   single    1.477  0.020  1.477
 I5W  C15  C22   aromatic  1.393  0.020  1.393
 I5W  C15  C14   aromatic  1.395  0.020  1.395
 I5W  C22  C23   aromatic  1.386  0.020  1.386
 I5W  O10  C08   deloc     1.248  0.020  1.248
 I5W  C14  C13   aromatic  1.392  0.020  1.392
 I5W  C08  O09   deloc     1.249  0.020  1.249
 I5W  C08  C07   single    1.510  0.020  1.510
 I5W  C23  C24   aromatic  1.392  0.020  1.392
 I5W  C13  C24   aromatic  1.402  0.020  1.402
 I5W  C13  C12   single    1.484  0.020  1.484
 I5W  C06  C07   double    1.336  0.020  1.336
 I5W  C06  C05   single    1.462  0.020  1.462
 I5W  C11  C12   aromatic  1.390  0.020  1.390
 I5W  C11  C05   aromatic  1.394  0.020  1.394
 I5W  C24  C25   single    1.500  0.020  1.500
 I5W  C12  C02   aromatic  1.397  0.020  1.397
 I5W  C05  C04   aromatic  1.400  0.020  1.400
 I5W  C02  O01   single    1.346  0.020  1.346
 I5W  C02  C03   aromatic  1.395  0.020  1.395
 I5W  C04  C03   aromatic  1.380  0.020  1.380
 I5W  C11  H111  single    0.930  0.020  1.080
 I5W  C14  H141  single    0.930  0.020  1.080
 I5W  C17  H171  single    0.930  0.020  1.080
 I5W  C18  H181  single    0.930  0.020  1.080
 I5W  C19  H191  single    0.930  0.020  1.080
 I5W  C20  H201  single    0.930  0.020  1.080
 I5W  C21  H211  single    0.930  0.020  1.080
 I5W  C22  H221  single    0.930  0.020  1.080
 I5W  C23  H231  single    0.930  0.020  1.080
 I5W  O01  H011  single    0.850  0.020  0.980
 I5W  C03  H031  single    0.930  0.020  1.080
 I5W  C04  H041  single    0.930  0.020  1.080
 I5W  C06  H061  single    0.930  0.020  1.080
 I5W  C07  H071  single    0.930  0.020  1.080
 I5W  C25  H251  single    0.970  0.020  1.090
 I5W  C25  H252  single    0.970  0.020  1.090
 I5W  C25  H253  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
 I5W  H111  C11  C05   119.17  3.000
 I5W  H111  C11  C12   118.27  3.000
 I5W  C05   C11  C12   122.55  3.000
 I5W  C02   C12  C13   120.30  3.000
 I5W  C02   C12  C11   118.77  3.000
 I5W  C13   C12  C11   120.93  3.000
 I5W  C24   C13  C14   119.99  3.000
 I5W  C24   C13  C12   120.79  3.000
 I5W  C14   C13  C12   119.22  3.000
 I5W  H141  C14  C15   119.34  3.000
 I5W  H141  C14  C13   118.79  3.000
 I5W  C15   C14  C13   121.87  3.000
 I5W  C22   C15  C16   121.36  3.000
 I5W  C22   C15  C14   117.73  3.000
 I5W  C16   C15  C14   120.90  3.000
 I5W  C21   C16  C17   118.32  3.000
 I5W  C17   C16  C15   120.79  3.000
 I5W  C21   C16  C15   120.89  3.000
 I5W  H171  C17  C18   119.26  3.000
 I5W  H171  C17  C16   119.87  3.000
 I5W  C18   C17  C16   120.86  3.000
 I5W  H181  C18  C19   120.10  3.000
 I5W  H181  C18  C17   119.64  3.000
 I5W  C19   C18  C17   120.26  3.000
 I5W  H191  C19  C20   120.29  3.000
 I5W  H191  C19  C18   120.27  3.000
 I5W  C20   C19  C18   119.44  3.000
 I5W  H201  C20  C21   119.59  3.000
 I5W  H201  C20  C19   120.14  3.000
 I5W  C21   C20  C19   120.27  3.000
 I5W  H211  C21  C20   119.22  3.000
 I5W  H211  C21  C16   119.92  3.000
 I5W  C20   C21  C16   120.85  3.000
 I5W  H221  C22  C23   119.07  3.000
 I5W  H221  C22  C15   120.21  3.000
 I5W  C23   C22  C15   120.72  3.000
 I5W  H231  C23  C24   119.11  3.000
 I5W  H231  C23  C22   119.16  3.000
 I5W  C24   C23  C22   121.72  3.000
 I5W  C03   C02  O01   117.60  3.000
 I5W  C03   C02  C12   119.68  3.000
 I5W  O01   C02  C12   122.72  3.000
 I5W  H031  C03  C04   120.17  3.000
 I5W  H031  C03  C02   119.46  3.000
 I5W  C04   C03  C02   120.38  3.000
 I5W  H041  C04  C05   120.29  3.000
 I5W  H041  C04  C03   118.41  3.000
 I5W  C05   C04  C03   121.31  3.000
 I5W  C06   C05  C04   123.61  3.000
 I5W  C04   C05  C11   117.31  3.000
 I5W  C06   C05  C11   119.08  3.000
 I5W  H061  C06  C07   117.45  3.000
 I5W  H061  C06  C05   115.13  3.000
 I5W  C07   C06  C05   127.42  3.000
 I5W  H071  C07  C08   116.38  3.000
 I5W  H071  C07  C06   120.53  3.000
 I5W  C08   C07  C06   123.10  3.000
 I5W  O10   C08  O09   126.58  3.000
 I5W  O09   C08  C07   115.48  3.000
 I5W  O10   C08  C07   117.94  3.000
 I5W  C25   C24  C23   120.43  3.000
 I5W  C25   C24  C13   121.61  3.000
 I5W  C23   C24  C13   117.96  3.000
 I5W  H253  C25  H252  108.17  3.000
 I5W  H253  C25  H251  106.79  3.000
 I5W  H252  C25  H251  107.50  3.000
 I5W  H253  C25  C24   111.76  3.000
 I5W  H252  C25  C24   110.85  3.000
 I5W  H251  C25  C24   111.56  3.000
 I5W  H011  O01  C02   110.61  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
 I5W  CONST_03  C03   C02  C12  C11     0.00   0.0  0
 I5W  CONST_04  C03   C04  C05  C11     0.00   0.0  0
 I5W  CONST_05  C15   C14  C13  C12   180.00   0.0  0
 I5W  CONST_06  C23   C24  C13  C12   180.00   0.0  0
 I5W  CONST_07  C04   C05  C11  C12     0.00   0.0  0
 I5W  CONST_08  C04   C03  C02  C12     0.00   0.0  0
 I5W  CONST_09  C16   C15  C14  C13   180.00   0.0  0
 I5W  CONST_10  C22   C15  C14  C13     0.00   0.0  0
 I5W  CONST_11  C22   C23  C24  C13     0.00   0.0  0
 I5W  CONST_12  C05   C11  C12  C13   180.00   0.0  0
 I5W  CONST_13  C03   C02  C12  C13   180.00   0.0  0
 I5W  CONST_16  C23   C22  C15  C14     0.00   0.0  0
 I5W  CONST_17  C23   C24  C13  C14     0.00   0.0  0
 I5W  CONST_19  C20   C21  C16  C15   180.00   0.0  0
 I5W  CONST_20  C18   C17  C16  C15   180.00   0.0  0
 I5W  CONST_21  C24   C23  C22  C15     0.00   0.0  0
 I5W  CONST_22  C24   C13  C14  C15     0.00   0.0  0
 I5W  CONST_23  C19   C20  C21  C16     0.00   0.0  0
 I5W  CONST_24  C19   C18  C17  C16     0.00   0.0  0
 I5W  CONST_25  C23   C22  C15  C16   180.00   0.0  0
 I5W  CONST_26  C20   C19  C18  C17     0.00   0.0  0
 I5W  CONST_27  C20   C21  C16  C17     0.00   0.0  0
 I5W  CONST_29  C21   C20  C19  C18     0.00   0.0  0
 I5W  CONST_30  C21   C16  C17  C18     0.00   0.0  0
 I5W  CONST_33  C05   C11  C12  C02     0.00   0.0  0
 I5W  CONST_34  C05   C04  C03  C02     0.00   0.0  0
 I5W  CONST_35  O01   C02  C12  C11   180.00   0.0  0
 I5W  CONST_36  C25   C24  C13  C12     0.00   0.0  0
 I5W  CONST_37  C06   C05  C11  C12   180.00   0.0  0
 I5W  CONST_38  O01   C02  C12  C13     0.00   0.0  0
 I5W  CONST_39  C25   C24  C13  C14   180.00   0.0  0
 I5W  CONST_40  C25   C24  C23  C22   180.00   0.0  0
 I5W  CONST_41  C04   C03  C02  O01   180.00   0.0  0
 I5W  CONST_42  C06   C05  C04  C03   180.00   0.0  0
 I5W  CONST_43  H041  C04  C05  C11   180.00   0.0  0
 I5W  CONST_44  H141  C14  C13  C12     0.00   0.0  0
 I5W  CONST_45  H031  C03  C02  C12   180.00   0.0  0
 I5W  CONST_46  H231  C23  C24  C13   180.00   0.0  0
 I5W  CONST_47  H111  C11  C12  C13     0.00   0.0  0
 I5W  CONST_48  H221  C22  C15  C14   180.00   0.0  0
 I5W  CONST_49  H211  C21  C16  C15     0.00   0.0  0
 I5W  CONST_50  H171  C17  C16  C15     0.00   0.0  0
 I5W  CONST_51  H201  C20  C21  C16   180.00   0.0  0
 I5W  CONST_52  H181  C18  C17  C16   180.00   0.0  0
 I5W  CONST_53  H191  C19  C18  C17   180.00   0.0  0
 I5W  Var_01    C07   C06  C05  C11   177.03  30.0  2
 I5W  Var_02    H251  C25  C24  C13    74.19  30.0  2
 I5W  Var_03    C08   C07  C06  C05  -179.93   0.0  2
 I5W  Var_04    O10   C08  C07  C06     0.27  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
 I5W  plan-1  C11   0.020
 I5W  plan-1  C12   0.020
 I5W  plan-1  C13   0.020
 I5W  plan-1  C02   0.020
 I5W  plan-1  C03   0.020
 I5W  plan-1  C04   0.020
 I5W  plan-1  C05   0.020
 I5W  plan-1  C06   0.020
 I5W  plan-1  H111  0.020
 I5W  plan-1  H031  0.020
 I5W  plan-1  H041  0.020
 I5W  plan-1  O01   0.020
 I5W  plan-2  C12   0.020
 I5W  plan-2  C13   0.020
 I5W  plan-2  C14   0.020
 I5W  plan-2  C15   0.020
 I5W  plan-2  C16   0.020
 I5W  plan-2  C22   0.020
 I5W  plan-2  C23   0.020
 I5W  plan-2  C24   0.020
 I5W  plan-2  C25   0.020
 I5W  plan-2  H141  0.020
 I5W  plan-2  H221  0.020
 I5W  plan-2  H231  0.020
 I5W  plan-3  C15   0.020
 I5W  plan-3  C16   0.020
 I5W  plan-3  C17   0.020
 I5W  plan-3  C18   0.020
 I5W  plan-3  C19   0.020
 I5W  plan-3  C20   0.020
 I5W  plan-3  C21   0.020
 I5W  plan-3  H171  0.020
 I5W  plan-3  H181  0.020
 I5W  plan-3  H191  0.020
 I5W  plan-3  H201  0.020
 I5W  plan-3  H211  0.020
 I5W  plan-4  C07   0.020
 I5W  plan-4  C08   0.020
 I5W  plan-4  O09   0.020
 I5W  plan-4  O10   0.020
 I5W  plan-5  C05   0.020
 I5W  plan-5  C06   0.020
 I5W  plan-5  C07   0.020
 I5W  plan-5  C08   0.020
 I5W  plan-5  H061  0.020
 I5W  plan-5  H071  0.020

