# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 12:48:03 2020
#   Inital geometry file: a 122 line input string
#   Ligand name: (2Z)-3-(biphenyl-4-yl)-5-(4-chlorophenyl)pent-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)\C=C(\CCc1ccc(Cl)cc1)c2ccc(cc2)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
 31S  31S  '(2Z)-3-(biphenyl-4-yl)-5-(4-chlorophenyl)pent-2-enoic acid'  ligand  44  26  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_31S
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
 31S  C1   C   CR16   0  -0.314   4.4254  -0.2773  -0.4218
 31S  C2   C   CR6    0   0.146   3.1740   0.2570  -0.1239
 31S  C3   C   CR16   0  -0.317   3.1185   1.3943   0.6778
 31S  C4   C   CR16   0  -0.196   4.2716   1.9900   1.1684
 31S  C5   C   CR6    0  -0.058   5.5012   1.4343   0.8529
 31S  C6   C   CR16   0  -0.197   5.5903   0.3015   0.0593
 31S  CL7  CL  CL     0  -0.137   6.9520   2.1700   1.4591
 31S  C8   C   CH2    0  -0.507   1.9163  -0.4044  -0.6085
 31S  C9   C   CH2    0  -0.496   1.4587  -1.5148   0.3477
 31S  C10  C   C      0   0.106   0.1780  -2.1680  -0.1034
 31S  C11  C   C1     0  -0.451   0.1746  -3.4295  -0.5455
 31S  C12  C   C      0   0.377  -1.0077  -4.2433  -1.0186
 31S  O13  O   OC    -1  -0.621  -0.7166  -5.1982  -1.7719
 31S  O14  O   O      0  -0.592  -2.1452  -3.9268  -0.6249
 31S  C15  C   C      0   0.092  -1.0123  -1.2867  -0.0844
 31S  C16  C   C1     0  -0.259  -1.6961  -0.9736  -1.2574
 31S  C17  C   C1     0  -0.308  -2.7654  -0.0953  -1.2480
 31S  C18  C   C      0   0.075  -3.1959   0.5028  -0.0612
 31S  C19  C   C1     0  -0.301  -2.5062   0.1948   1.1110
 31S  C20  C   C1     0  -0.298  -1.4255  -0.6740   1.0960
 31S  C21  C   CR6    0   0.090  -4.3369   1.4398  -0.0495
 31S  C22  C   CR16   0  -0.315  -4.3412   2.5523   0.7948
 31S  C23  C   CR16   0  -0.240  -5.4137   3.4320   0.8084
 31S  C24  C   CR16   0  -0.268  -6.5045   3.2189  -0.0245
 31S  C25  C   CR16   0  -0.240  -6.5121   2.1177  -0.8707
 31S  C26  C   CR16   0  -0.314  -5.4397   1.2378  -0.8825
 31S  H1   H   HCR6   0   0.258   4.4981  -1.1610  -1.0449
 31S  H3   H   HCR6   0   0.256   2.1575   1.8315   0.9218
 31S  H4   H   HCR6   0   0.277   4.2093   2.8759   1.7859
 31S  H6   H   HCR6   0   0.277   6.5540  -0.1262  -0.1824
 31S  H11  H   H      0   0.217   1.1332  -3.9426  -0.5784
 31S  H16  H   H      0   0.242  -1.3714  -1.4060  -2.1951
 31S  H17  H   H      0   0.248  -3.2583   0.1440  -2.1826
 31S  H19  H   H      0   0.249  -2.8221   0.6244   2.0538
 31S  H20  H   H      0   0.249  -0.9135  -0.8909   2.0259
 31S  H22  H   HCR6   0   0.252  -3.4902   2.7456   1.4364
 31S  H23  H   HCR6   0   0.257  -5.3928   4.2914   1.4660
 31S  H24  H   HCR6   0   0.257  -7.3417   3.9046  -0.0139
 31S  H25  H   HCR6   0   0.256  -7.3596   1.9367  -1.5195
 31S  H26  H   HCR6   0   0.253  -5.4709   0.3725  -1.5330
 31S  H8   H   HCH2   0   0.251   1.1248   0.3416  -0.7118
 31S  H8A  H   HCH2   0   0.251   2.0762  -0.8347  -1.6002
 31S  H9   H   HCH2   0   0.248   2.2471  -2.2665   0.4331
 31S  H9A  H   HCH2   0   0.244   1.3263  -1.0855   1.3466

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
 31S  C6   C1   aromatic  1.387  0.020  1.387
 31S  H1   C1   single    0.930  0.020  1.080
 31S  C1   C2   aromatic  1.393  0.020  1.393
 31S  C2   C3   aromatic  1.393  0.020  1.393
 31S  C2   C8   single    1.501  0.020  1.501
 31S  C4   C3   aromatic  1.387  0.020  1.387
 31S  C3   H3   single    0.930  0.020  1.080
 31S  C5   C4   aromatic  1.386  0.020  1.386
 31S  C4   H4   single    0.930  0.020  1.080
 31S  CL7  C5   single    1.736  0.020  1.736
 31S  C6   C5   aromatic  1.386  0.020  1.386
 31S  H6   C6   single    0.930  0.020  1.080
 31S  H8A  C8   single    0.970  0.020  1.090
 31S  C8   H8   single    0.970  0.020  1.090
 31S  C8   C9   single    1.535  0.020  1.535
 31S  C10  C9   single    1.507  0.020  1.507
 31S  C9   H9   single    0.970  0.020  1.090
 31S  C9   H9A  single    0.970  0.020  1.090
 31S  C11  C10  double    1.337  0.020  1.337
 31S  C15  C10  single    1.481  0.020  1.481
 31S  C12  C11  single    1.511  0.020  1.511
 31S  H11  C11  single    0.930  0.020  1.080
 31S  O14  C12  deloc     1.245  0.020  1.245
 31S  C12  O13  deloc     1.251  0.020  1.251
 31S  C16  C15  aromatic  1.393  0.020  1.393
 31S  C15  C20  aromatic  1.393  0.020  1.393
 31S  H16  C16  single    0.930  0.020  1.080
 31S  C16  C17  aromatic  1.384  0.020  1.384
 31S  H17  C17  single    0.930  0.020  1.080
 31S  C17  C18  aromatic  1.397  0.020  1.397
 31S  C21  C18  single    1.476  0.020  1.476
 31S  C18  C19  aromatic  1.395  0.020  1.395
 31S  C19  C20  aromatic  1.387  0.020  1.387
 31S  C19  H19  single    0.930  0.020  1.080
 31S  C20  H20  single    0.930  0.020  1.080
 31S  C26  C21  aromatic  1.397  0.020  1.397
 31S  C21  C22  aromatic  1.397  0.020  1.397
 31S  C23  C22  aromatic  1.387  0.020  1.387
 31S  C22  H22  single    0.930  0.020  1.080
 31S  C24  C23  aromatic  1.389  0.020  1.389
 31S  C23  H23  single    0.930  0.020  1.080
 31S  C25  C24  aromatic  1.389  0.020  1.389
 31S  H24  C24  single    0.930  0.020  1.080
 31S  H25  C25  single    0.930  0.020  1.080
 31S  C25  C26  aromatic  1.387  0.020  1.387
 31S  H26  C26  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
 31S  H1   C1   C6   118.91  3.000
 31S  H1   C1   C2   119.74  3.000
 31S  C6   C1   C2   121.35  3.000
 31S  C8   C2   C3   120.81  3.000
 31S  C8   C2   C1   120.97  3.000
 31S  C3   C2   C1   118.18  3.000
 31S  H3   C3   C4   118.96  3.000
 31S  H3   C3   C2   119.64  3.000
 31S  C4   C3   C2   121.41  3.000
 31S  H4   C4   C5   120.63  3.000
 31S  H4   C4   C3   120.38  3.000
 31S  C5   C4   C3   119.00  3.000
 31S  CL7  C5   C6   119.51  3.000
 31S  C6   C5   C4   121.01  3.000
 31S  CL7  C5   C4   119.48  3.000
 31S  H6   C6   C5   120.56  3.000
 31S  H6   C6   C1   120.38  3.000
 31S  C5   C6   C1   119.06  3.000
 31S  H8A  C8   H8   106.80  3.000
 31S  H8   C8   C9   109.68  3.000
 31S  H8A  C8   C9   108.91  3.000
 31S  C9   C8   C2   111.55  3.000
 31S  H8   C8   C2   109.67  3.000
 31S  H8A  C8   C2   110.11  3.000
 31S  H9A  C9   H9   106.60  3.000
 31S  H9A  C9   C10  109.89  3.000
 31S  H9   C9   C10  109.79  3.000
 31S  H9A  C9   C8   108.70  3.000
 31S  H9   C9   C8   109.34  3.000
 31S  C10  C9   C8   112.36  3.000
 31S  C15  C10  C11  124.32  3.000
 31S  C15  C10  C9   114.91  3.000
 31S  C11  C10  C9   120.68  3.000
 31S  H11  C11  C12  115.21  3.000
 31S  H11  C11  C10  116.93  3.000
 31S  C12  C11  C10  127.86  3.000
 31S  O14  C12  O13  126.69  3.000
 31S  O13  C12  C11  114.68  3.000
 31S  O14  C12  C11  118.62  3.000
 31S  C20  C15  C16  117.97  3.000
 31S  C20  C15  C10  120.74  3.000
 31S  C16  C15  C10  121.15  3.000
 31S  H16  C16  C17  119.42  3.000
 31S  C17  C16  C15  121.07  3.000
 31S  H16  C16  C15  119.49  3.000
 31S  H17  C17  C18  119.88  3.000
 31S  C18  C17  C16  121.04  3.000
 31S  H17  C17  C16  119.07  3.000
 31S  C21  C18  C19  121.05  3.000
 31S  C19  C18  C17  117.85  3.000
 31S  C21  C18  C17  121.10  3.000
 31S  H19  C19  C20  119.03  3.000
 31S  H19  C19  C18  119.98  3.000
 31S  C20  C19  C18  120.98  3.000
 31S  H20  C20  C19  118.98  3.000
 31S  H20  C20  C15  119.95  3.000
 31S  C19  C20  C15  121.06  3.000
 31S  C26  C21  C22  118.25  3.000
 31S  C22  C21  C18  120.84  3.000
 31S  C26  C21  C18  120.91  3.000
 31S  H22  C22  C23  119.24  3.000
 31S  H22  C22  C21  119.86  3.000
 31S  C23  C22  C21  120.90  3.000
 31S  H23  C23  C24  120.09  3.000
 31S  H23  C23  C22  119.64  3.000
 31S  C24  C23  C22  120.26  3.000
 31S  H24  C24  C25  120.27  3.000
 31S  H24  C24  C23  120.29  3.000
 31S  C25  C24  C23  119.43  3.000
 31S  H25  C25  C26  119.61  3.000
 31S  C26  C25  C24  120.25  3.000
 31S  H25  C25  C24  120.14  3.000
 31S  H26  C26  C25  119.31  3.000
 31S  H26  C26  C21  119.77  3.000
 31S  C25  C26  C21  120.90  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
 31S  CONST_01  C4   C5   C6   C1     0.00   0.0  0
 31S  CONST_02  C4   C3   C2   C1     0.00   0.0  0
 31S  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 31S  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 31S  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 31S  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 31S  CONST_07  C18  C17  C16  C15    0.00   0.0  0
 31S  CONST_08  C18  C19  C20  C15    0.00   0.0  0
 31S  CONST_09  C19  C20  C15  C16    0.00   0.0  0
 31S  CONST_10  C21  C18  C17  C16  180.00   0.0  0
 31S  CONST_11  C19  C18  C17  C16    0.00   0.0  0
 31S  CONST_12  C20  C15  C16  C17    0.00   0.0  0
 31S  CONST_15  C20  C19  C18  C17    0.00   0.0  0
 31S  CONST_16  C25  C26  C21  C18  180.00   0.0  0
 31S  CONST_17  C23  C22  C21  C18  180.00   0.0  0
 31S  CONST_20  C21  C18  C19  C20  180.00   0.0  0
 31S  CONST_21  C24  C25  C26  C21    0.00   0.0  0
 31S  CONST_22  C24  C23  C22  C21    0.00   0.0  0
 31S  CONST_23  C25  C26  C21  C22    0.00   0.0  0
 31S  CONST_24  C25  C24  C23  C22    0.00   0.0  0
 31S  CONST_25  C26  C21  C22  C23    0.00   0.0  0
 31S  CONST_26  C26  C25  C24  C23    0.00   0.0  0
 31S  CONST_27  CL7  C5   C6   C1   180.00   0.0  0
 31S  CONST_28  CL7  C5   C4   C3   180.00   0.0  0
 31S  CONST_29  C8   C2   C3   C4   180.00   0.0  0
 31S  CONST_30  C8   C2   C1   C6   180.00   0.0  0
 31S  CONST_31  C17  C16  C15  C10  180.00   0.0  0
 31S  CONST_32  C19  C20  C15  C10  180.00   0.0  0
 31S  CONST_33  H3   C3   C2   C1   180.00   0.0  0
 31S  CONST_34  H6   C6   C1   C2   180.00   0.0  0
 31S  CONST_35  H4   C4   C3   C2   180.00   0.0  0
 31S  CONST_36  H1   C1   C2   C3   180.00   0.0  0
 31S  CONST_37  H17  C17  C16  C15  180.00   0.0  0
 31S  CONST_38  H19  C19  C20  C15  180.00   0.0  0
 31S  CONST_39  H20  C20  C15  C16  180.00   0.0  0
 31S  CONST_40  H16  C16  C17  C18  180.00   0.0  0
 31S  CONST_41  H26  C26  C21  C18    0.00   0.0  0
 31S  CONST_42  H22  C22  C21  C18    0.00   0.0  0
 31S  CONST_43  H25  C25  C26  C21  180.00   0.0  0
 31S  CONST_44  H23  C23  C22  C21  180.00   0.0  0
 31S  CONST_45  H24  C24  C23  C22  180.00   0.0  0
 31S  Var_01    C9   C8   C2   C1    85.29  30.0  2
 31S  Var_02    C16  C15  C10  C9   117.12  30.0  2
 31S  Var_03    C15  C10  C11  C12   -4.38   0.0  2
 31S  Var_04    C10  C9   C8   C2   178.56  30.0  3
 31S  Var_05    O14  C12  C11  C10  -23.35  30.0  3

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
 31S  plan-1  C1   0.020
 31S  plan-1  C2   0.020
 31S  plan-1  C3   0.020
 31S  plan-1  C4   0.020
 31S  plan-1  C5   0.020
 31S  plan-1  C6   0.020
 31S  plan-1  CL7  0.020
 31S  plan-1  C8   0.020
 31S  plan-1  H1   0.020
 31S  plan-1  H3   0.020
 31S  plan-1  H4   0.020
 31S  plan-1  H6   0.020
 31S  plan-2  C10  0.020
 31S  plan-2  C15  0.020
 31S  plan-2  C16  0.020
 31S  plan-2  C17  0.020
 31S  plan-2  C18  0.020
 31S  plan-2  C19  0.020
 31S  plan-2  C20  0.020
 31S  plan-2  C21  0.020
 31S  plan-2  H16  0.020
 31S  plan-2  H17  0.020
 31S  plan-2  H19  0.020
 31S  plan-2  H20  0.020
 31S  plan-3  C18  0.020
 31S  plan-3  C21  0.020
 31S  plan-3  C22  0.020
 31S  plan-3  C23  0.020
 31S  plan-3  C24  0.020
 31S  plan-3  C25  0.020
 31S  plan-3  C26  0.020
 31S  plan-3  H22  0.020
 31S  plan-3  H23  0.020
 31S  plan-3  H24  0.020
 31S  plan-3  H25  0.020
 31S  plan-3  H26  0.020
 31S  plan-4  C11  0.020
 31S  plan-4  C12  0.020
 31S  plan-4  O13  0.020
 31S  plan-4  O14  0.020
 31S  plan-5  C9   0.020
 31S  plan-5  C10  0.020
 31S  plan-5  C11  0.020
 31S  plan-5  C12  0.020
 31S  plan-5  C15  0.020
 31S  plan-5  H11  0.020

