# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 15:12:22 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  45  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  -0.315   4.3785  -0.2703  -0.7252
 31S  C2    C   CR6   0   0.145   3.1530   0.2382  -0.3045
 31S  C3    C   CR16  0  -0.312   3.1505   1.3802   0.4924
 31S  C4    C   CR16  0  -0.196   4.3322   2.0055   0.8611
 31S  C5    C   CR6   0  -0.057   5.5368   1.4754   0.4256
 31S  C6    C   CR16  0  -0.196   5.5725   0.3394  -0.3670
 31S  CL7   CL  CL    0  -0.135   7.0230   2.2502   0.8759
 31S  C8    C   CH2   0  -0.514   1.8643  -0.4485  -0.6552
 31S  C9    C   CH2   0  -0.503   1.4688  -1.4682   0.4228
 31S  C10   C   C     0   0.158   0.1631  -2.1442   0.1152
 31S  C11   C   C1    0  -0.431   0.1390  -3.4557  -0.1561
 31S  C12   C   C     0   0.508  -1.0724  -4.2612  -0.3826
 31S  O13   O   OH1   0  -0.604  -0.7491  -5.4876  -0.7943
 31S  O14   O   O     0  -0.440  -2.2151  -3.9116  -0.2063
 31S  C15   C   CR6   0   0.048  -1.0183  -1.2553   0.0852
 31S  C16   C   CR16  0  -0.249  -1.7294  -1.0514  -1.0949
 31S  C17   C   CR16  0  -0.304  -2.7951  -0.1701  -1.1350
 31S  C18   C   CR6   0   0.083  -3.1924   0.5314   0.0052
 31S  C19   C   CR16  0  -0.298  -2.4717   0.3297   1.1825
 31S  C20   C   CR16  0  -0.282  -1.3927  -0.5392   1.2191
 31S  C21   C   CR6   0   0.089  -4.3365   1.4636  -0.0363
 31S  C22   C   CR16  0  -0.311  -5.2001   1.5849   1.0545
 31S  C23   C   CR16  0  -0.240  -6.2774   2.4579   1.0140
 31S  C24   C   CR16  0  -0.266  -6.5132   3.2263  -0.1186
 31S  C25   C   CR16  0  -0.239  -5.6607   3.1159  -1.2094
 31S  C26   C   CR16  0  -0.312  -4.5831   2.2434  -1.1680
 31S  H1    H   HCR6  0   0.259   4.4088  -1.1559  -1.3486
 31S  H3    H   HCR6  0   0.258   2.2087   1.7966   0.8299
 31S  H4    H   HCR6  0   0.278   4.3119   2.8945   1.4770
 31S  H6    H   HCR6  0   0.278   6.5165  -0.0678  -0.7031
 31S  H11   H   H     0   0.271   1.0776  -3.9975  -0.1746
 31S  H16   H   HCR6  0   0.254  -1.4436  -1.5830  -1.9939
 31S  H17   H   HCR6  0   0.255  -3.3371  -0.0450  -2.0640
 31S  H19   H   HCR6  0   0.256  -2.7376   0.8752   2.0795
 31S  H20   H   HCR6  0   0.259  -0.8446  -0.6626   2.1453
 31S  H22   H   HCR6  0   0.254  -5.0419   0.9776   1.9372
 31S  H23   H   HCR6  0   0.258  -6.9380   2.5322   1.8681
 31S  H24   H   HCR6  0   0.258  -7.3550   3.9056  -0.1509
 31S  H25   H   HCR6  0   0.258  -5.8300   3.7160  -2.0942
 31S  H26   H   HCR6  0   0.255  -3.9165   2.1857  -2.0193
 31S  H8    H   HCH2  0   0.259   1.0722   0.2949  -0.7684
 31S  H8A   H   HCH2  0   0.260   1.9572  -0.9620  -1.6146
 31S  H9    H   HCH2  0   0.264   2.2589  -2.2139   0.5300
 31S  H9A   H   HCH2  0   0.263   1.3848  -0.9529   1.3851
 31S  HO13  H   HOH1  0   0.480  -1.5533  -6.0122  -0.9216

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  1.388  0.020  1.388
 31S  H1   C1    single    0.930  0.020  1.080
 31S  C1   C2    aromatic  1.392  0.020  1.392
 31S  C2   C3    aromatic  1.393  0.020  1.393
 31S  C2   C8    single    1.502  0.020  1.502
 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    1.735  0.020  1.735
 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    1.536  0.020  1.536
 31S  C10  C9    single    1.502  0.020  1.502
 31S  C9   H9    single    0.970  0.020  1.090
 31S  C9   H9A   single    0.970  0.020  1.090
 31S  C11  C10   double    1.340  0.020  1.340
 31S  C15  C10   single    1.479  0.020  1.479
 31S  C12  C11   single    1.472  0.020  1.472
 31S  H11  C11   single    0.930  0.020  1.080
 31S  O14  C12   double    1.208  0.020  1.208
 31S  C12  O13   single    1.333  0.020  1.333
 31S  O13  HO13  single    0.850  0.020  0.980
 31S  C16  C15   aromatic  1.393  0.020  1.393
 31S  C15  C20   aromatic  1.392  0.020  1.392
 31S  H16  C16   single    0.930  0.020  1.080
 31S  C16  C17   aromatic  1.383  0.020  1.383
 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  1.386  0.020  1.386
 31S  C19  H19   single    0.930  0.020  1.080
 31S  C20  H20   single    0.930  0.020  1.080
 31S  C26  C21   aromatic  1.396  0.020  1.396
 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   118.92  3.000
 31S  H1    C1   C2   119.81  3.000
 31S  C6    C1   C2   121.27  3.000
 31S  C8    C2   C3   120.47  3.000
 31S  C8    C2   C1   121.19  3.000
 31S  C3    C2   C1   118.30  3.000
 31S  H3    C3   C4   118.98  3.000
 31S  H3    C3   C2   119.66  3.000
 31S  C4    C3   C2   121.36  3.000
 31S  H4    C4   C5   120.63  3.000
 31S  H4    C4   C3   120.39  3.000
 31S  C5    C4   C3   118.98  3.000
 31S  CL7   C5   C6   119.50  3.000
 31S  C6    C5   C4   121.04  3.000
 31S  CL7   C5   C4   119.47  3.000
 31S  H6    C6   C5   120.59  3.000
 31S  H6    C6   C1   120.35  3.000
 31S  C5    C6   C1   119.06  3.000
 31S  H8A   C8   H8   106.90  3.000
 31S  H8    C8   C9   109.75  3.000
 31S  H8A   C8   C9   109.04  3.000
 31S  C9    C8   C2   111.14  3.000
 31S  H8    C8   C2   109.59  3.000
 31S  H8A   C8   C2   110.32  3.000
 31S  H9A   C9   H9   106.90  3.000
 31S  H9A   C9   C10  108.97  3.000
 31S  H9    C9   C10  109.99  3.000
 31S  H9A   C9   C8   108.92  3.000
 31S  H9    C9   C8   109.64  3.000
 31S  C10   C9   C8   112.27  3.000
 31S  C15   C10  C11  124.76  3.000
 31S  C15   C10  C9   115.35  3.000
 31S  C11   C10  C9   119.84  3.000
 31S  H11   C11  C12  115.88  3.000
 31S  H11   C11  C10  118.51  3.000
 31S  C12   C11  C10  125.56  3.000
 31S  O14   C12  O13  122.72  3.000
 31S  O13   C12  C11  110.56  3.000
 31S  O14   C12  C11  126.70  3.000
 31S  HO13  O13  C12  109.72  3.000
 31S  C20   C15  C16  118.52  3.000
 31S  C20   C15  C10  120.49  3.000
 31S  C16   C15  C10  120.87  3.000
 31S  H16   C16  C17  119.47  3.000
 31S  C17   C16  C15  120.74  3.000
 31S  H16   C16  C15  119.79  3.000
 31S  H17   C17  C18  120.01  3.000
 31S  C18   C17  C16  121.03  3.000
 31S  H17   C17  C16  118.95  3.000
 31S  C21   C18  C19  121.02  3.000
 31S  C19   C18  C17  118.00  3.000
 31S  C21   C18  C17  120.98  3.000
 31S  H19   C19  C20  119.02  3.000
 31S  H19   C19  C18  119.96  3.000
 31S  C20   C19  C18  121.00  3.000
 31S  H20   C20  C19  119.20  3.000
 31S  H20   C20  C15  120.11  3.000
 31S  C19   C20  C15  120.69  3.000
 31S  C26   C21  C22  118.38  3.000
 31S  C22   C21  C18  120.80  3.000
 31S  C26   C21  C18  120.82  3.000
 31S  H22   C22  C23  119.35  3.000
 31S  H22   C22  C21  119.83  3.000
 31S  C23   C22  C21  120.81  3.000
 31S  H23   C23  C24  120.12  3.000
 31S  H23   C23  C22  119.62  3.000
 31S  C24   C23  C22  120.25  3.000
 31S  H24   C24  C25  120.26  3.000
 31S  H24   C24  C23  120.25  3.000
 31S  C25   C24  C23  119.49  3.000
 31S  H25   C25  C26  119.65  3.000
 31S  C26   C25  C24  120.22  3.000
 31S  H25   C25  C24  120.13  3.000
 31S  H26   C26  C25  119.23  3.000
 31S  H26   C26  C21  119.91  3.000
 31S  C25   C26  C21  120.84  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  CONST_46  HO13  O13  C12  C11  180.00   0.0  0
 31S  Var_01    C9    C8   C2   C1    90.69  30.0  2
 31S  Var_02    C16   C15  C10  C9   115.32  30.0  2
 31S  Var_03    C15   C10  C11  C12   -7.12   0.0  2
 31S  Var_04    C10   C9   C8   C2   178.46  30.0  3
 31S  Var_05    O14   C12  C11  C10   -9.39  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-4  HO13  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

