# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 02:28:25 2022
#   Inital geometry file: a 101 line input string
#   Ligand name: (~{E})-3-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)but-3-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)\C=C(/CC(O)=O)c2sc3ccccc3n2
#
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
 5ZO  5ZO  "(~{E})-3-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)but-3-enoic acid"  ligand  37  23  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5ZO
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
 5ZO  O1   O  O2     0  -0.464   3.8708  16.2103  17.9755
 5ZO  C1   C  CH3    0  -0.436   4.3544  15.2368  18.8793
 5ZO  C2   C  CR6    0   0.376   4.6268  16.5358  16.9134
 5ZO  C3   C  CR16   0  -0.368   5.8624  15.9639  16.6172
 5ZO  C4   C  CR16   0  -0.301   6.5633  16.3698  15.4898
 5ZO  C5   C  CR16   0  -0.329   4.1204  17.5325  16.0740
 5ZO  C6   C  CR16   0  -0.283   4.8328  17.9310  14.9626
 5ZO  C7   C  CR6    0   0.080   6.0601  17.3437  14.6273
 5ZO  C8   C  C1     0  -0.356   6.7728  17.8155  13.4431
 5ZO  C9   C  C      0   0.134   7.5174  17.0982  12.5812
 5ZO  C10  C  CH2    0  -0.696   7.6793  15.6107  12.5940
 5ZO  C11  C  C      0   0.427   9.0542  15.1162  13.1140
 5ZO  O2   O  O      0  -0.602   9.4012  13.9830  12.7370
 5ZO  O3   O  OC    -1  -0.597   9.6683  15.8771  13.8873
 5ZO  C12  C  CR5    0   0.051   8.2087  17.7793  11.4889
 5ZO  N1   N  N      0  -0.425   8.8663  17.1554  10.5698
 5ZO  C13  C  CR5    0   0.365   9.4261  18.0148   9.6612
 5ZO  C14  C  C1     0  -0.316  10.1907  17.6384   8.5560
 5ZO  C15  C  C1     0  -0.256  10.6915  18.6216   7.7241
 5ZO  C16  C  C1     0  -0.265  10.4410  19.9745   7.9774
 5ZO  C17  C  C1     0  -0.282   9.6855  20.3680   9.0688
 5ZO  C18  C  CR5    0  -0.239   9.1848  19.3769   9.9042
 5ZO  S1   S  S2     0   0.200   8.2287  19.5358  11.3356
 5ZO  H1   H  HCH3   0   0.259   3.6007  15.1348  19.6562
 5ZO  H2   H  HCH3   0   0.229   4.4959  14.2660  18.3973
 5ZO  H3   H  HCH3   0   0.229   5.2972  15.5411  19.3414
 5ZO  H4   H  HCR6   0   0.278   6.3034  15.2110  17.2563
 5ZO  H5   H  HCR6   0   0.270   7.5413  15.9464  15.3028
 5ZO  H6   H  HCR6   0   0.261   3.1690  17.9937  16.3081
 5ZO  H7   H  HCR6   0   0.253   4.4255  18.7121  14.3315
 5ZO  H8   H  H      0   0.252   6.6449  18.8791  13.2549
 5ZO  H9   H  HCH2   0   0.255   6.9019  15.1624  13.2189
 5ZO  H10  H  HCH2   0   0.241   7.5177  15.2232  11.5866
 5ZO  H12  H  H      0   0.262  10.3809  16.5903   8.3643
 5ZO  H13  H  H      0   0.259  11.2857  18.3430   6.8639
 5ZO  H14  H  H      0   0.262  10.8433  20.7268   7.3119
 5ZO  H15  H  H      0   0.271   9.4943  21.4151   9.2619

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
 5ZO  C15  C16  aromatic  1.399  0.020  1.399
 5ZO  C15  C14  aromatic  1.382  0.020  1.382
 5ZO  C16  C17  aromatic  1.384  0.020  1.384
 5ZO  C14  C13  aromatic  1.396  0.020  1.396
 5ZO  C17  C18  aromatic  1.390  0.020  1.390
 5ZO  C13  C18  aromatic  1.404  0.020  1.404
 5ZO  C13  N1   aromatic  1.370  0.020  1.370
 5ZO  C18  S1   aromatic  1.729  0.020  1.729
 5ZO  N1   C12  aromatic  1.291  0.020  1.291
 5ZO  S1   C12  aromatic  1.763  0.020  1.763
 5ZO  C12  C9   single    1.461  0.020  1.461
 5ZO  C9   C10  single    1.496  0.020  1.496
 5ZO  C9   C8   double    1.346  0.020  1.346
 5ZO  C10  C11  single    1.551  0.020  1.551
 5ZO  O2   C11  deloc     1.244  0.020  1.244
 5ZO  C11  O3   deloc     1.247  0.020  1.247
 5ZO  C8   C7   single    1.460  0.020  1.460
 5ZO  C7   C6   aromatic  1.401  0.020  1.401
 5ZO  C7   C4   aromatic  1.395  0.020  1.395
 5ZO  C6   C5   aromatic  1.379  0.020  1.379
 5ZO  C4   C3   aromatic  1.388  0.020  1.388
 5ZO  C5   C2   aromatic  1.398  0.020  1.398
 5ZO  C3   C2   aromatic  1.393  0.020  1.393
 5ZO  C2   O1   single    1.344  0.020  1.344
 5ZO  O1   C1   single    1.414  0.020  1.414
 5ZO  C1   H1   single    0.970  0.020  1.090
 5ZO  C1   H2   single    0.970  0.020  1.090
 5ZO  C1   H3   single    0.970  0.020  1.090
 5ZO  C3   H4   single    0.930  0.020  1.080
 5ZO  C4   H5   single    0.930  0.020  1.080
 5ZO  C5   H6   single    0.930  0.020  1.080
 5ZO  C6   H7   single    0.930  0.020  1.080
 5ZO  C8   H8   single    0.930  0.020  1.080
 5ZO  C10  H9   single    0.970  0.020  1.090
 5ZO  C10  H10  single    0.970  0.020  1.090
 5ZO  C14  H12  single    0.930  0.020  1.080
 5ZO  C15  H13  single    0.930  0.020  1.080
 5ZO  C16  H14  single    0.930  0.020  1.080
 5ZO  C17  H15  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
 5ZO  C2   O1   C1   118.66  3.000
 5ZO  H3   C1   H2   108.78  3.000
 5ZO  H3   C1   H1   108.78  3.000
 5ZO  H2   C1   H1   108.75  3.000
 5ZO  H3   C1   O1   111.94  3.000
 5ZO  H2   C1   O1   111.96  3.000
 5ZO  H1   C1   O1   106.52  3.000
 5ZO  C5   C2   C3   119.09  3.000
 5ZO  C3   C2   O1   124.58  3.000
 5ZO  C5   C2   O1   116.33  3.000
 5ZO  H4   C3   C4   118.53  3.000
 5ZO  H4   C3   C2   121.45  3.000
 5ZO  C4   C3   C2   120.02  3.000
 5ZO  H5   C4   C7   119.50  3.000
 5ZO  H5   C4   C3   118.84  3.000
 5ZO  C7   C4   C3   121.62  3.000
 5ZO  H6   C5   C6   120.34  3.000
 5ZO  H6   C5   C2   119.47  3.000
 5ZO  C6   C5   C2   120.19  3.000
 5ZO  H7   C6   C7   119.47  3.000
 5ZO  H7   C6   C5   118.91  3.000
 5ZO  C7   C6   C5   121.62  3.000
 5ZO  C8   C7   C6   119.08  3.000
 5ZO  C6   C7   C4   117.43  3.000
 5ZO  C8   C7   C4   123.43  3.000
 5ZO  H8   C8   C9   118.38  3.000
 5ZO  H8   C8   C7   113.51  3.000
 5ZO  C9   C8   C7   128.10  3.000
 5ZO  C12  C9   C10  114.75  3.000
 5ZO  C10  C9   C8   125.74  3.000
 5ZO  C12  C9   C8   119.47  3.000
 5ZO  H10  C10  H9   106.06  3.000
 5ZO  H10  C10  C11  109.12  3.000
 5ZO  H9   C10  C11  107.94  3.000
 5ZO  H10  C10  C9   109.21  3.000
 5ZO  H9   C10  C9   109.60  3.000
 5ZO  C11  C10  C9   114.57  3.000
 5ZO  O3   C11  O2   127.36  3.000
 5ZO  O3   C11  C10  116.75  3.000
 5ZO  O2   C11  C10  115.86  3.000
 5ZO  S1   C12  N1   114.44  3.000
 5ZO  S1   C12  C9   122.33  3.000
 5ZO  N1   C12  C9   123.23  3.000
 5ZO  C13  N1   C12  112.15  3.000
 5ZO  C18  C13  C14  119.52  3.000
 5ZO  C18  C13  N1   115.05  3.000
 5ZO  C14  C13  N1   125.44  3.000
 5ZO  H12  C14  C15  121.25  3.000
 5ZO  H12  C14  C13  119.85  3.000
 5ZO  C15  C14  C13  118.90  3.000
 5ZO  H13  C15  C16  119.42  3.000
 5ZO  H13  C15  C14  119.63  3.000
 5ZO  C16  C15  C14  120.95  3.000
 5ZO  H14  C16  C17  119.35  3.000
 5ZO  H14  C16  C15  119.64  3.000
 5ZO  C17  C16  C15  121.01  3.000
 5ZO  H15  C17  C18  121.29  3.000
 5ZO  H15  C17  C16  120.81  3.000
 5ZO  C18  C17  C16  117.90  3.000
 5ZO  S1   C18  C17  129.16  3.000
 5ZO  S1   C18  C13  109.12  3.000
 5ZO  C17  C18  C13  121.72  3.000
 5ZO  C18  S1   C12   89.24  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
 5ZO  CONST_01  C7   C6   C5   C2      0.00   0.0  0
 5ZO  CONST_02  C7   C4   C3   C2      0.00   0.0  0
 5ZO  CONST_03  C6   C7   C4   C3      0.00   0.0  0
 5ZO  CONST_04  C6   C5   C2   C3      0.00   0.0  0
 5ZO  CONST_05  C5   C6   C7   C4      0.00   0.0  0
 5ZO  CONST_06  C5   C2   C3   C4      0.00   0.0  0
 5ZO  CONST_07  C14  C13  N1   C12   180.00   0.0  0
 5ZO  CONST_08  C18  C13  N1   C12     0.00   0.0  0
 5ZO  CONST_09  C17  C18  S1   C12   180.00   0.0  0
 5ZO  CONST_10  C13  C18  S1   C12     0.00   0.0  0
 5ZO  CONST_11  C15  C14  C13  N1    180.00   0.0  0
 5ZO  CONST_12  C17  C18  C13  N1    180.00   0.0  0
 5ZO  CONST_13  S1   C18  C13  N1      0.00   0.0  0
 5ZO  CONST_14  C18  S1   C12  N1      0.00   0.0  0
 5ZO  CONST_15  C16  C15  C14  C13     0.00   0.0  0
 5ZO  CONST_16  C16  C17  C18  C13     0.00   0.0  0
 5ZO  CONST_17  S1   C12  N1   C13     0.00   0.0  0
 5ZO  CONST_18  C17  C16  C15  C14     0.00   0.0  0
 5ZO  CONST_19  C17  C18  C13  C14     0.00   0.0  0
 5ZO  CONST_20  S1   C18  C13  C14   180.00   0.0  0
 5ZO  CONST_21  C18  C17  C16  C15     0.00   0.0  0
 5ZO  CONST_22  C18  C13  C14  C15     0.00   0.0  0
 5ZO  CONST_23  S1   C18  C17  C16   180.00   0.0  0
 5ZO  CONST_24  C6   C5   C2   O1    180.00   0.0  0
 5ZO  CONST_25  C4   C3   C2   O1    180.00   0.0  0
 5ZO  CONST_26  C8   C7   C4   C3    180.00   0.0  0
 5ZO  CONST_27  C8   C7   C6   C5    180.00   0.0  0
 5ZO  CONST_28  C13  N1   C12  C9    180.00   0.0  0
 5ZO  CONST_29  C18  S1   C12  C9    180.00   0.0  0
 5ZO  CONST_30  H7   C6   C5   C2    180.00   0.0  0
 5ZO  CONST_31  H5   C4   C3   C2    180.00   0.0  0
 5ZO  CONST_32  H6   C5   C2   C3    180.00   0.0  0
 5ZO  CONST_33  H7   C6   C7   C4    180.00   0.0  0
 5ZO  CONST_34  H4   C3   C2   C5    180.00   0.0  0
 5ZO  CONST_35  H5   C4   C7   C6    180.00   0.0  0
 5ZO  CONST_36  H6   C5   C6   C7    180.00   0.0  0
 5ZO  CONST_37  H4   C3   C4   C7    180.00   0.0  0
 5ZO  CONST_38  H12  C14  C13  N1      0.00   0.0  0
 5ZO  CONST_39  H13  C15  C14  C13   180.00   0.0  0
 5ZO  CONST_40  H15  C17  C18  C13   180.00   0.0  0
 5ZO  CONST_41  H14  C16  C15  C14   180.00   0.0  0
 5ZO  CONST_42  H15  C17  C16  C15   180.00   0.0  0
 5ZO  CONST_43  H12  C14  C15  C16   180.00   0.0  0
 5ZO  CONST_44  H13  C15  C16  C17   180.00   0.0  0
 5ZO  CONST_45  H14  C16  C17  C18   180.00   0.0  0
 5ZO  CONST_46  H12  C14  C13  C18   180.00   0.0  0
 5ZO  CONST_47  H15  C17  C18  S1      0.00   0.0  0
 5ZO  Var_01    C12  C9   C8   C7   -176.84   0.0  2
 5ZO  Var_02    C5   C2   O1   C1   -178.12  30.0  2
 5ZO  Var_03    C3   C2   O1   C1      1.06  30.0  2
 5ZO  Var_04    C9   C8   C7   C4     38.27  30.0  2
 5ZO  Var_05    C9   C8   C7   C6   -144.68  30.0  2
 5ZO  Var_06    N1   C12  C9   C8   -175.15  30.0  3
 5ZO  Var_07    S1   C12  C9   C8      5.75  30.0  3
 5ZO  Var_08    N1   C12  C9   C10     2.67  30.0  3
 5ZO  Var_09    S1   C12  C9   C10  -176.44  30.0  3
 5ZO  Var_10    H8   C8   C7   C4   -143.16  30.0  2
 5ZO  Var_11    H8   C8   C7   C6     33.89  30.0  2
 5ZO  Var_12    C10  C9   C8   C7      5.60   0.0  2
 5ZO  Var_13    C12  C9   C10  C11    76.40  30.0  2
 5ZO  Var_14    H8   C8   C9   C12     4.65   0.0  2
 5ZO  Var_15    H1   C1   O1   C2    179.52  30.0  3
 5ZO  Var_16    H2   C1   O1   C2    -61.72  30.0  3
 5ZO  Var_17    H3   C1   O1   C2     60.74  30.0  3
 5ZO  Var_18    H9   C10  C9   C12  -162.12  30.0  3
 5ZO  Var_19    H10  C10  C9   C12   -46.33  30.0  3
 5ZO  Var_20    C11  C10  C9   C8   -105.94  30.0  3
 5ZO  Var_21    O2   C11  C10  C9   -156.77  30.0  3
 5ZO  Var_22    O3   C11  C10  C9     25.13  30.0  3
 5ZO  Var_23    H8   C8   C9   C10  -172.91   0.0  2
 5ZO  Var_24    H9   C10  C9   C8     15.54  30.0  3
 5ZO  Var_25    H10  C10  C9   C8    131.33  30.0  3
 5ZO  Var_26    H9   C10  C11  O2     80.84  30.0  2
 5ZO  Var_27    H10  C10  C11  O2    -33.99  30.0  2
 5ZO  Var_28    H9   C10  C11  O3    -97.26  30.0  2
 5ZO  Var_29    H10  C10  C11  O3    147.91  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
 5ZO  plan-1  O1   0.020
 5ZO  plan-1  C2   0.020
 5ZO  plan-1  C3   0.020
 5ZO  plan-1  C4   0.020
 5ZO  plan-1  C5   0.020
 5ZO  plan-1  C6   0.020
 5ZO  plan-1  C7   0.020
 5ZO  plan-1  C8   0.020
 5ZO  plan-1  H4   0.020
 5ZO  plan-1  H5   0.020
 5ZO  plan-1  H6   0.020
 5ZO  plan-1  H7   0.020
 5ZO  plan-2  C9   0.020
 5ZO  plan-2  C12  0.020
 5ZO  plan-2  N1   0.020
 5ZO  plan-2  C13  0.020
 5ZO  plan-2  C14  0.020
 5ZO  plan-2  C15  0.020
 5ZO  plan-2  C16  0.020
 5ZO  plan-2  C17  0.020
 5ZO  plan-2  C18  0.020
 5ZO  plan-2  S1   0.020
 5ZO  plan-2  H12  0.020
 5ZO  plan-2  H13  0.020
 5ZO  plan-2  H14  0.020
 5ZO  plan-2  H15  0.020
 5ZO  plan-3  C10  0.020
 5ZO  plan-3  C11  0.020
 5ZO  plan-3  O2   0.020
 5ZO  plan-3  O3   0.020
 5ZO  plan-4  C7   0.020
 5ZO  plan-4  C8   0.020
 5ZO  plan-4  C9   0.020
 5ZO  plan-4  C10  0.020
 5ZO  plan-4  C12  0.020
 5ZO  plan-4  H8   0.020

