# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 27 10:31:15 2020
#   Inital geometry file: a 118 line input string
#   Ligand name: (~{E})-3-[3-(2-methyl-3-phenyl-phenyl)-4-oxidanyl-phenyl]prop-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1c(cccc1c2cc(/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
 SJZ  SJZ  '(~{E})-3-[3-(2-methyl-3-phenyl-phenyl)-4-oxidanyl-phenyl]prop-2-enoic acid'  ligand  43  25  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_SJZ
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
 SJZ  C25   C  CR16  0  -0.293   0.7247   0.8997   2.1818
 SJZ  C24   C  CR16  0  -0.247   1.9110   1.5463   2.4880
 SJZ  C23   C  CR16  0  -0.299   3.0065   1.3802   1.6587
 SJZ  C22   C  CR16  0  -0.300   4.7960   1.5809  -0.7996
 SJZ  C20   C  CR16  0  -0.266   6.4937   0.2195  -1.8269
 SJZ  C18   C  CR16  0  -0.286   4.6924  -0.8066  -0.6034
 SJZ  C19   C  CR16  0  -0.243   5.8562  -0.9190  -1.3500
 SJZ  C17   C  CR6   0   0.035   4.1458   0.4448  -0.3181
 SJZ  C16   C  CR6   0   0.059   2.9294   0.5806   0.5185
 SJZ  C21   C  CR16  0  -0.241   5.9596   1.4701  -1.5487
 SJZ  C14   C  CR6   0   0.044   1.7240  -0.0590   0.1897
 SJZ  C13   C  CR6   0   0.080   0.6251   0.0986   1.0478
 SJZ  C12   C  CR6   0  -0.083  -0.6790  -0.5461   0.7586
 SJZ  C11   C  CR16  0  -0.326  -1.7861   0.2188   0.4242
 SJZ  C02   C  CR6   0   0.346  -0.8338  -1.9344   0.8484
 SJZ  C03   C  CR16  0  -0.357  -2.0733  -2.5191   0.5807
 SJZ  C04   C  CR16  0  -0.305  -3.1548  -1.7365   0.2349
 SJZ  C05   C  CR6   0   0.143  -3.0348  -0.3460   0.1517
 SJZ  C06   C  C1    0  -0.215  -4.1364   0.5308  -0.2059
 SJZ  C07   C  C1    0  -0.432  -5.3811   0.1634  -0.5404
 SJZ  C08   C  C     0   0.533  -6.3917   1.1716  -0.8775
 SJZ  O09   O  O     0  -0.456  -6.2168   2.3700  -0.8920
 SJZ  O10   O  OH1   0  -0.606  -7.5618   0.6098  -1.1760
 SJZ  H251  H  HCR6  0   0.250  -0.1360   1.0115   2.8295
 SJZ  H241  H  HCR6  0   0.255   1.9835   2.1675   3.3710
 SJZ  H231  H  HCR6  0   0.252   3.9432   1.8673   1.9008
 SJZ  H221  H  HCR6  0   0.253   4.3828   2.5608  -0.5944
 SJZ  H201  H  HCR6  0   0.256   7.4014   0.1318  -2.4099
 SJZ  H181  H  HCR6  0   0.251   4.2150  -1.7018  -0.2250
 SJZ  H191  H  HCR6  0   0.256   6.2692  -1.8985  -1.5535
 SJZ  H151  H  HCH3  0   0.251   1.8467  -1.9032  -0.9298
 SJZ  H152  H  HCH3  0   0.249   0.5633  -0.8282  -1.4501
 SJZ  H153  H  HCH3  0   0.252   2.2346  -0.4698  -1.8640
 SJZ  H211  H  HCR6  0   0.256   6.4484   2.3637  -1.9152
 SJZ  H111  H  HCR6  0   0.258  -1.6688   1.2947   0.3588
 SJZ  H011  H  HOH1  0   0.479   0.0279  -3.5991   1.2014
 SJZ  H031  H  HCR6  0   0.278  -2.1891  -3.5947   0.6515
 SJZ  H041  H  HCR6  0   0.264  -4.1010  -2.2218   0.0322
 SJZ  H061  H  H     0   0.266  -3.9064   1.5923  -0.1956
 SJZ  H071  H  H     0   0.277  -5.6834  -0.8759  -0.5770
 SJZ  H1    H  HOH1  0   0.479  -8.2095   1.2964  -1.3924
 SJZ  C15   C  CH3   0  -0.765   1.5866  -0.8542  -1.0781
 SJZ  O01   O  OH1   0  -0.606   0.2360  -2.6575   1.2044

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
 SJZ  C20  C19   aromatic  1.389  0.020  1.389
 SJZ  C20  C21   aromatic  1.388  0.020  1.388
 SJZ  C19  C18   aromatic  1.387  0.020  1.387
 SJZ  C21  C22   aromatic  1.388  0.020  1.388
 SJZ  C18  C17   aromatic  1.395  0.020  1.395
 SJZ  C22  C17   aromatic  1.395  0.020  1.395
 SJZ  C17  C16   single    1.483  0.020  1.483
 SJZ  C16  C23   aromatic  1.395  0.020  1.395
 SJZ  C16  C14   aromatic  1.404  0.020  1.404
 SJZ  C15  C14   single    1.503  0.020  1.503
 SJZ  C23  C24   aromatic  1.384  0.020  1.384
 SJZ  C14  C13   aromatic  1.403  0.020  1.403
 SJZ  C24  C25   aromatic  1.385  0.020  1.385
 SJZ  C13  C25   aromatic  1.392  0.020  1.392
 SJZ  C13  C12   single    1.483  0.020  1.483
 SJZ  O09  C08   double    1.211  0.020  1.211
 SJZ  C11  C12   aromatic  1.387  0.020  1.387
 SJZ  C11  C05   aromatic  1.397  0.020  1.397
 SJZ  C12  C02   aromatic  1.400  0.020  1.400
 SJZ  C08  C07   single    1.467  0.020  1.467
 SJZ  C08  O10   single    1.332  0.020  1.332
 SJZ  C07  C06   double    1.340  0.020  1.340
 SJZ  C06  C05   single    1.453  0.020  1.453
 SJZ  C05  C04   aromatic  1.398  0.020  1.398
 SJZ  C02  O01   single    1.339  0.020  1.339
 SJZ  C02  C03   aromatic  1.396  0.020  1.396
 SJZ  C04  C03   aromatic  1.379  0.020  1.379
 SJZ  C25  H251  single    0.930  0.020  1.080
 SJZ  C24  H241  single    0.930  0.020  1.080
 SJZ  C23  H231  single    0.930  0.020  1.080
 SJZ  C22  H221  single    0.930  0.020  1.080
 SJZ  C20  H201  single    0.930  0.020  1.080
 SJZ  C18  H181  single    0.930  0.020  1.080
 SJZ  C19  H191  single    0.930  0.020  1.080
 SJZ  C15  H151  single    0.970  0.020  1.090
 SJZ  C15  H152  single    0.970  0.020  1.090
 SJZ  C15  H153  single    0.970  0.020  1.090
 SJZ  C21  H211  single    0.930  0.020  1.080
 SJZ  C11  H111  single    0.930  0.020  1.080
 SJZ  O01  H011  single    0.850  0.020  0.980
 SJZ  C03  H031  single    0.930  0.020  1.080
 SJZ  C04  H041  single    0.930  0.020  1.080
 SJZ  C06  H061  single    0.930  0.020  1.080
 SJZ  C07  H071  single    0.930  0.020  1.080
 SJZ  O10  H1    single    0.850  0.020  0.980

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
 SJZ  H251  C25  C13   119.32  3.000
 SJZ  H251  C25  C24   120.01  3.000
 SJZ  C13   C25  C24   120.67  3.000
 SJZ  H241  C24  C23   120.32  3.000
 SJZ  H241  C24  C25   120.38  3.000
 SJZ  C23   C24  C25   119.30  3.000
 SJZ  H231  C23  C16   119.23  3.000
 SJZ  H231  C23  C24   119.77  3.000
 SJZ  C16   C23  C24   120.99  3.000
 SJZ  H221  C22  C21   119.61  3.000
 SJZ  H221  C22  C17   119.59  3.000
 SJZ  C21   C22  C17   120.80  3.000
 SJZ  H201  C20  C21   120.24  3.000
 SJZ  H201  C20  C19   120.22  3.000
 SJZ  C21   C20  C19   119.54  3.000
 SJZ  H181  C18  C17   119.83  3.000
 SJZ  H181  C18  C19   119.40  3.000
 SJZ  C17   C18  C19   120.76  3.000
 SJZ  H191  C19  C18   119.65  3.000
 SJZ  H191  C19  C20   120.13  3.000
 SJZ  C18   C19  C20   120.22  3.000
 SJZ  C16   C17  C18   121.27  3.000
 SJZ  C16   C17  C22   120.18  3.000
 SJZ  C18   C17  C22   118.52  3.000
 SJZ  C14   C16  C17   122.05  3.000
 SJZ  C14   C16  C23   120.01  3.000
 SJZ  C17   C16  C23   117.93  3.000
 SJZ  H211  C21  C20   120.15  3.000
 SJZ  H211  C21  C22   119.69  3.000
 SJZ  C20   C21  C22   120.17  3.000
 SJZ  C13   C14  C16   118.56  3.000
 SJZ  C13   C14  C15   120.25  3.000
 SJZ  C16   C14  C15   121.15  3.000
 SJZ  C12   C13  C14   121.37  3.000
 SJZ  C12   C13  C25   118.16  3.000
 SJZ  C14   C13  C25   120.45  3.000
 SJZ  C02   C12  C11   118.31  3.000
 SJZ  C02   C12  C13   121.05  3.000
 SJZ  C11   C12  C13   120.61  3.000
 SJZ  H111  C11  C05   119.08  3.000
 SJZ  H111  C11  C12   118.40  3.000
 SJZ  C05   C11  C12   122.52  3.000
 SJZ  C03   C02  O01   122.26  3.000
 SJZ  C03   C02  C12   120.08  3.000
 SJZ  O01   C02  C12   117.66  3.000
 SJZ  H031  C03  C04   119.71  3.000
 SJZ  H031  C03  C02   119.85  3.000
 SJZ  C04   C03  C02   120.44  3.000
 SJZ  H041  C04  C05   120.65  3.000
 SJZ  H041  C04  C03   118.56  3.000
 SJZ  C05   C04  C03   120.80  3.000
 SJZ  C06   C05  C04   123.35  3.000
 SJZ  C04   C05  C11   117.85  3.000
 SJZ  C06   C05  C11   118.80  3.000
 SJZ  H061  C06  C07   117.84  3.000
 SJZ  H061  C06  C05   115.27  3.000
 SJZ  C07   C06  C05   126.89  3.000
 SJZ  H071  C07  C08   117.35  3.000
 SJZ  H071  C07  C06   122.06  3.000
 SJZ  C08   C07  C06   120.58  3.000
 SJZ  O10   C08  O09   122.79  3.000
 SJZ  O10   C08  C07   111.53  3.000
 SJZ  O09   C08  C07   125.69  3.000
 SJZ  H1    O10  C08   109.79  3.000
 SJZ  H153  C15  H152  107.72  3.000
 SJZ  H153  C15  H151  107.20  3.000
 SJZ  H152  C15  H151  107.06  3.000
 SJZ  H153  C15  C14   111.57  3.000
 SJZ  H152  C15  C14   111.19  3.000
 SJZ  H151  C15  C14   111.86  3.000
 SJZ  H011  O01  C02   110.74  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
 SJZ  CONST_01  C16   C23  C24  C25    0.00   0.0  0
 SJZ  CONST_02  C16   C14  C13  C25    0.00   0.0  0
 SJZ  CONST_05  C17   C16  C23  C24  180.00   0.0  0
 SJZ  CONST_06  C14   C16  C23  C24    0.00   0.0  0
 SJZ  CONST_07  C14   C13  C25  C24    0.00   0.0  0
 SJZ  CONST_08  C12   C13  C25  C24  180.00   0.0  0
 SJZ  CONST_11  C13   C14  C16  C23    0.00   0.0  0
 SJZ  CONST_12  C13   C25  C24  C23    0.00   0.0  0
 SJZ  CONST_13  C19   C20  C21  C22    0.00   0.0  0
 SJZ  CONST_14  C19   C18  C17  C22    0.00   0.0  0
 SJZ  CONST_16  C17   C18  C19  C20    0.00   0.0  0
 SJZ  CONST_17  C17   C22  C21  C20    0.00   0.0  0
 SJZ  CONST_18  C21   C20  C19  C18    0.00   0.0  0
 SJZ  CONST_19  C21   C22  C17  C18    0.00   0.0  0
 SJZ  CONST_21  C16   C17  C18  C19  180.00   0.0  0
 SJZ  CONST_22  C13   C14  C16  C17  180.00   0.0  0
 SJZ  CONST_23  C21   C22  C17  C16  180.00   0.0  0
 SJZ  CONST_24  C12   C13  C14  C16  180.00   0.0  0
 SJZ  CONST_27  C05   C11  C12  C13  180.00   0.0  0
 SJZ  CONST_28  C03   C02  C12  C13  180.00   0.0  0
 SJZ  CONST_29  C04   C05  C11  C12    0.00   0.0  0
 SJZ  CONST_30  C04   C03  C02  C12    0.00   0.0  0
 SJZ  CONST_31  C03   C02  C12  C11    0.00   0.0  0
 SJZ  CONST_32  C03   C04  C05  C11    0.00   0.0  0
 SJZ  CONST_33  C05   C11  C12  C02    0.00   0.0  0
 SJZ  CONST_34  C05   C04  C03  C02    0.00   0.0  0
 SJZ  CONST_35  C15   C14  C13  C25  180.00   0.0  0
 SJZ  CONST_36  C15   C14  C16  C23  180.00   0.0  0
 SJZ  CONST_37  C15   C14  C16  C17    0.00   0.0  0
 SJZ  CONST_38  C12   C13  C14  C15    0.00   0.0  0
 SJZ  CONST_39  O01   C02  C12  C13    0.00   0.0  0
 SJZ  CONST_40  C06   C05  C11  C12  180.00   0.0  0
 SJZ  CONST_41  O01   C02  C12  C11  180.00   0.0  0
 SJZ  CONST_42  C04   C03  C02  O01  180.00   0.0  0
 SJZ  CONST_43  C06   C05  C04  C03  180.00   0.0  0
 SJZ  CONST_44  H231  C23  C24  C25  180.00   0.0  0
 SJZ  CONST_45  H251  C25  C24  C23  180.00   0.0  0
 SJZ  CONST_46  H201  C20  C21  C22  180.00   0.0  0
 SJZ  CONST_47  H181  C18  C17  C22  180.00   0.0  0
 SJZ  CONST_48  H221  C22  C21  C20  180.00   0.0  0
 SJZ  CONST_49  H211  C21  C20  C19  180.00   0.0  0
 SJZ  CONST_50  H191  C19  C18  C17  180.00   0.0  0
 SJZ  CONST_51  H241  C24  C23  C16  180.00   0.0  0
 SJZ  CONST_52  H111  C11  C12  C13    0.00   0.0  0
 SJZ  CONST_53  H031  C03  C02  C12  180.00   0.0  0
 SJZ  CONST_54  H041  C04  C05  C11  180.00   0.0  0
 SJZ  CONST_55  H1    O10  C08  C07  180.00   0.0  0
 SJZ  Var_01    C07   C06  C05  C11  177.62  30.0  2
 SJZ  Var_02    H151  C15  C14  C16   90.65  30.0  2
 SJZ  Var_03    C08   C07  C06  C05  179.94   0.0  2
 SJZ  Var_04    O09   C08  C07  C06    0.23  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
 SJZ  plan-1  C22   0.020
 SJZ  plan-1  C20   0.020
 SJZ  plan-1  C18   0.020
 SJZ  plan-1  C19   0.020
 SJZ  plan-1  C17   0.020
 SJZ  plan-1  C16   0.020
 SJZ  plan-1  C21   0.020
 SJZ  plan-1  H221  0.020
 SJZ  plan-1  H201  0.020
 SJZ  plan-1  H181  0.020
 SJZ  plan-1  H191  0.020
 SJZ  plan-1  H211  0.020
 SJZ  plan-2  C25   0.020
 SJZ  plan-2  C24   0.020
 SJZ  plan-2  C23   0.020
 SJZ  plan-2  C17   0.020
 SJZ  plan-2  C16   0.020
 SJZ  plan-2  C14   0.020
 SJZ  plan-2  C13   0.020
 SJZ  plan-2  C12   0.020
 SJZ  plan-2  H251  0.020
 SJZ  plan-2  H241  0.020
 SJZ  plan-2  H231  0.020
 SJZ  plan-2  C15   0.020
 SJZ  plan-3  C13   0.020
 SJZ  plan-3  C12   0.020
 SJZ  plan-3  C11   0.020
 SJZ  plan-3  C02   0.020
 SJZ  plan-3  C03   0.020
 SJZ  plan-3  C04   0.020
 SJZ  plan-3  C05   0.020
 SJZ  plan-3  C06   0.020
 SJZ  plan-3  H111  0.020
 SJZ  plan-3  H031  0.020
 SJZ  plan-3  H041  0.020
 SJZ  plan-3  O01   0.020
 SJZ  plan-4  C07   0.020
 SJZ  plan-4  C08   0.020
 SJZ  plan-4  O09   0.020
 SJZ  plan-4  O10   0.020
 SJZ  plan-4  H1    0.020
 SJZ  plan-5  C05   0.020
 SJZ  plan-5  C06   0.020
 SJZ  plan-5  C07   0.020
 SJZ  plan-5  C08   0.020
 SJZ  plan-5  H061  0.020
 SJZ  plan-5  H071  0.020

