# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 03:35:26 2020
#   Inital geometry file: a 117 line input string
#   Ligand name: methyl (2E)-3-methoxy-2-(2-{[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]methyl}phenyl)prop-2-enoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO/C=C(/C(=O)OC)c1ccccc1CSc2sc3ccc(OC)cc3n2
#
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
 Y52  Y52  'methyl (2E)-3-methoxy-2-(2-{[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]methyl}phenyl)prop-2-enoate'  ligand  46  27  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_Y52
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
 Y52  C1   C  CH3   0  -0.424   3.8880   3.4999   1.0142
 Y52  O2   O  O2    0  -0.459   3.7206   2.1584   0.5621
 Y52  C3   C  C     0   0.569   3.2237   1.9806  -0.6578
 Y52  O4   O  O     0  -0.469   2.9122   2.8986  -1.3858
 Y52  C5   C  C     0  -0.330   3.1055   0.5569  -0.9848
 Y52  C6   C  C1    0   0.163   2.5742   0.2321  -2.1767
 Y52  O7   O  O2    0  -0.421   2.4681  -1.0239  -2.5654
 Y52  C8   C  CH3   0  -0.423   1.7085  -1.2625  -3.7464
 Y52  C9   C  CR6   0   0.128   3.5679  -0.4899  -0.0428
 Y52  C10  C  CR16  0  -0.276   4.8534  -1.0092  -0.1627
 Y52  C11  C  CR16  0  -0.250   5.3038  -2.0064   0.6903
 Y52  C12  C  CR16  0  -0.251   4.4639  -2.4997   1.6784
 Y52  C13  C  CR16  0  -0.281   3.1808  -1.9897   1.8055
 Y52  C14  C  CR6   0   0.091   2.7259  -0.9834   0.9585
 Y52  C15  C  CH2   0  -0.691   1.3282  -0.4640   1.1223
 Y52  S16  S  S2    0   0.132   0.2629  -1.3331  -0.0776
 Y52  C17  C  CR5   0  -0.079  -1.2988  -0.6449   0.2416
 Y52  S18  S  S2    0   0.223  -1.5755   0.5503   1.4901
 Y52  C19  C  CR56  0  -0.256  -3.2490   0.5677   1.0317
 Y52  C20  C  CR16  0  -0.262  -4.2976   1.3063   1.5522
 Y52  C21  C  CR16  0  -0.391  -5.5626   1.1447   1.0100
 Y52  C22  C  CR6   0   0.395  -5.7782   0.2487  -0.0483
 Y52  O23  O  O2    0  -0.473  -6.9798   0.0482  -0.6217
 Y52  C24  C  CH3   0  -0.438  -8.1026   0.7405  -0.1115
 Y52  C25  C  CR16  0  -0.421  -4.7233  -0.4924  -0.5688
 Y52  C26  C  CR56  0   0.376  -3.4536  -0.3326  -0.0269
 Y52  N27  N  N     0  -0.413  -2.3272  -0.9991  -0.4467
 Y52  H1   H  HCH3  0   0.237   4.5811   4.0525   0.3798
 Y52  H2   H  HCH3  0   0.237   2.9373   4.0317   1.0544
 Y52  H3   H  HCH3  0   0.250   4.2998   3.4268   2.0166
 Y52  H4   H  H     0   0.267   2.2241   1.0016  -2.8618
 Y52  H5   H  HCH3  0   0.257   1.8319  -2.3129  -3.9939
 Y52  H6   H  HCH3  0   0.239   0.6512  -1.0556  -3.5757
 Y52  H7   H  HCH3  0   0.241   2.0676  -0.6528  -4.5772
 Y52  H8   H  HCR6  0   0.252   5.5083  -0.6231  -0.9337
 Y52  H9   H  HCR6  0   0.260   6.3076  -2.3960   0.5825
 Y52  H10  H  HCR6  0   0.260   4.8053  -3.2777   2.3487
 Y52  H11  H  HCR6  0   0.258   2.5224  -2.3767   2.5741
 Y52  H12  H  HCH2  0   0.314   0.9648  -0.6671   2.1302
 Y52  H13  H  HCH2  0   0.302   1.2700   0.6089   0.9377
 Y52  H14  H  HCR6  0   0.280  -4.1482   2.0013   2.3673
 Y52  H15  H  HCR6  0   0.287  -6.3742   1.7273   1.4224
 Y52  H16  H  HCH3  0   0.261  -8.9559   0.4212  -0.7046
 Y52  H17  H  HCH3  0   0.230  -8.2911   0.4957   0.9367
 Y52  H18  H  HCH3  0   0.229  -7.9945   1.8239  -0.2074
 Y52  H19  H  HCR6  0   0.271  -4.8839  -1.1843  -1.3858

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
 Y52  C1   O2   single    1.425  0.020  1.425
 Y52  O4   C3   double    1.212  0.020  1.212
 Y52  O2   C3   single    1.329  0.020  1.329
 Y52  C3   C5   single    1.466  0.020  1.466
 Y52  C11  C10  aromatic  1.387  0.020  1.387
 Y52  C11  C12  aromatic  1.388  0.020  1.388
 Y52  C10  C9   aromatic  1.392  0.020  1.392
 Y52  C12  C13  aromatic  1.387  0.020  1.387
 Y52  C9   C5   single    1.482  0.020  1.482
 Y52  C9   C14  aromatic  1.398  0.020  1.398
 Y52  C5   C6   double    1.345  0.020  1.345
 Y52  C13  C14  aromatic  1.392  0.020  1.392
 Y52  C14  C15  single    1.500  0.020  1.500
 Y52  C6   O7   single    1.319  0.020  1.319
 Y52  S16  C15  single    1.825  0.020  1.825
 Y52  S16  C17  single    1.736  0.020  1.736
 Y52  C17  S18  aromatic  1.750  0.020  1.750
 Y52  C17  N27  aromatic  1.287  0.020  1.287
 Y52  O7   C8   single    1.424  0.020  1.424
 Y52  S18  C19  aromatic  1.735  0.020  1.735
 Y52  N27  C26  aromatic  1.374  0.020  1.374
 Y52  C19  C26  aromatic  1.405  0.020  1.405
 Y52  C19  C20  aromatic  1.384  0.020  1.384
 Y52  C26  C25  aromatic  1.390  0.020  1.390
 Y52  C20  C21  aromatic  1.386  0.020  1.386
 Y52  C25  C22  aromatic  1.390  0.020  1.390
 Y52  C21  C22  aromatic  1.403  0.020  1.403
 Y52  C22  O23  single    1.346  0.020  1.346
 Y52  O23  C24  single    1.414  0.020  1.414
 Y52  C1   H1   single    0.970  0.020  1.090
 Y52  C1   H2   single    0.970  0.020  1.090
 Y52  C1   H3   single    0.970  0.020  1.090
 Y52  C6   H4   single    0.930  0.020  1.080
 Y52  C8   H5   single    0.970  0.020  1.090
 Y52  C8   H6   single    0.970  0.020  1.090
 Y52  C8   H7   single    0.970  0.020  1.090
 Y52  C10  H8   single    0.930  0.020  1.080
 Y52  C11  H9   single    0.930  0.020  1.080
 Y52  C12  H10  single    0.930  0.020  1.080
 Y52  C13  H11  single    0.930  0.020  1.080
 Y52  C15  H12  single    0.970  0.020  1.090
 Y52  C15  H13  single    0.970  0.020  1.090
 Y52  C20  H14  single    0.930  0.020  1.080
 Y52  C21  H15  single    0.930  0.020  1.080
 Y52  C24  H16  single    0.970  0.020  1.090
 Y52  C24  H17  single    0.970  0.020  1.090
 Y52  C24  H18  single    0.970  0.020  1.090
 Y52  C25  H19  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
 Y52  H3   C1   H2   109.23  3.000
 Y52  H3   C1   H1   109.27  3.000
 Y52  H2   C1   H1   109.19  3.000
 Y52  H3   C1   O2   105.90  3.000
 Y52  H2   C1   O2   111.62  3.000
 Y52  H1   C1   O2   111.54  3.000
 Y52  C3   O2   C1   117.44  3.000
 Y52  C5   C3   O4   125.51  3.000
 Y52  C5   C3   O2   111.40  3.000
 Y52  O4   C3   O2   123.09  3.000
 Y52  C9   C5   C6   121.07  3.000
 Y52  C6   C5   C3   117.66  3.000
 Y52  C9   C5   C3   121.27  3.000
 Y52  H4   C6   O7   117.51  3.000
 Y52  H4   C6   C5   120.96  3.000
 Y52  O7   C6   C5   121.53  3.000
 Y52  C8   O7   C6   116.53  3.000
 Y52  H7   C8   H6   109.40  3.000
 Y52  H7   C8   H5   109.24  3.000
 Y52  H6   C8   H5   109.22  3.000
 Y52  H7   C8   O7   111.23  3.000
 Y52  H6   C8   O7   110.82  3.000
 Y52  H5   C8   O7   106.88  3.000
 Y52  C14  C9   C10  119.10  3.000
 Y52  C14  C9   C5   121.09  3.000
 Y52  C10  C9   C5   119.80  3.000
 Y52  H8   C10  C11  119.85  3.000
 Y52  H8   C10  C9   119.14  3.000
 Y52  C11  C10  C9   121.01  3.000
 Y52  H9   C11  C12  120.30  3.000
 Y52  H9   C11  C10  119.91  3.000
 Y52  C12  C11  C10  119.79  3.000
 Y52  H10  C12  C13  119.98  3.000
 Y52  H10  C12  C11  120.38  3.000
 Y52  C13  C12  C11  119.65  3.000
 Y52  H11  C13  C14  119.43  3.000
 Y52  H11  C13  C12  119.73  3.000
 Y52  C14  C13  C12  120.84  3.000
 Y52  C15  C14  C13  119.24  3.000
 Y52  C15  C14  C9   121.14  3.000
 Y52  C13  C14  C9   119.61  3.000
 Y52  H13  C15  H12  108.78  3.000
 Y52  H13  C15  S16  109.04  3.000
 Y52  H12  C15  S16  108.93  3.000
 Y52  H13  C15  C14  111.84  3.000
 Y52  H12  C15  C14  110.30  3.000
 Y52  S16  C15  C14  107.89  3.000
 Y52  C17  S16  C15  102.44  3.000
 Y52  N27  C17  S18  116.29  3.000
 Y52  N27  C17  S16  120.75  3.000
 Y52  S18  C17  S16  122.95  3.000
 Y52  C19  S18  C17   88.33  3.000
 Y52  C26  C19  C20  121.00  3.000
 Y52  C20  C19  S18  129.54  3.000
 Y52  C26  C19  S18  109.46  3.000
 Y52  H14  C20  C21  119.73  3.000
 Y52  H14  C20  C19  121.44  3.000
 Y52  C21  C20  C19  118.83  3.000
 Y52  H15  C21  C22  121.10  3.000
 Y52  H15  C21  C20  118.25  3.000
 Y52  C22  C21  C20  120.65  3.000
 Y52  C25  C22  O23  116.00  3.000
 Y52  O23  C22  C21  123.60  3.000
 Y52  C25  C22  C21  120.40  3.000
 Y52  C24  O23  C22  118.82  3.000
 Y52  H18  C24  H17  108.86  3.000
 Y52  H18  C24  H16  108.72  3.000
 Y52  H17  C24  H16  108.79  3.000
 Y52  H18  C24  O23  112.03  3.000
 Y52  H17  C24  O23  111.92  3.000
 Y52  H16  C24  O23  106.42  3.000
 Y52  H19  C25  C26  120.22  3.000
 Y52  H19  C25  C22  120.70  3.000
 Y52  C26  C25  C22  119.08  3.000
 Y52  N27  C26  C25  125.02  3.000
 Y52  C25  C26  C19  120.04  3.000
 Y52  N27  C26  C19  114.94  3.000
 Y52  C26  N27  C17  110.98  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
 Y52  CONST_01  C12  C11  C10  C9      0.00   0.0  0
 Y52  CONST_02  C12  C13  C14  C9      0.00   0.0  0
 Y52  CONST_03  C13  C12  C11  C10     0.00   0.0  0
 Y52  CONST_04  C13  C14  C9   C10     0.00   0.0  0
 Y52  CONST_05  C14  C9   C10  C11     0.00   0.0  0
 Y52  CONST_06  C14  C13  C12  C11     0.00   0.0  0
 Y52  CONST_07  C26  C19  S18  C17     0.00   0.0  0
 Y52  CONST_08  C20  C19  S18  C17   180.00   0.0  0
 Y52  CONST_09  C19  C26  N27  C17     0.00   0.0  0
 Y52  CONST_10  C25  C26  N27  C17   180.00   0.0  0
 Y52  CONST_11  C26  N27  C17  S18     0.00   0.0  0
 Y52  CONST_12  N27  C26  C19  S18     0.00   0.0  0
 Y52  CONST_13  C25  C26  C19  S18   180.00   0.0  0
 Y52  CONST_14  C21  C20  C19  S18   180.00   0.0  0
 Y52  CONST_15  N27  C17  S18  C19     0.00   0.0  0
 Y52  CONST_16  C22  C25  C26  C19     0.00   0.0  0
 Y52  CONST_17  C22  C21  C20  C19     0.00   0.0  0
 Y52  CONST_18  N27  C26  C19  C20   180.00   0.0  0
 Y52  CONST_19  C25  C26  C19  C20     0.00   0.0  0
 Y52  CONST_20  C25  C22  C21  C20     0.00   0.0  0
 Y52  CONST_21  C26  C19  C20  C21     0.00   0.0  0
 Y52  CONST_22  C26  C25  C22  C21     0.00   0.0  0
 Y52  CONST_23  N27  C26  C25  C22   180.00   0.0  0
 Y52  CONST_24  C11  C10  C9   C5    180.00   0.0  0
 Y52  CONST_25  C13  C14  C9   C5    180.00   0.0  0
 Y52  CONST_26  C15  C14  C9   C10   180.00   0.0  0
 Y52  CONST_27  C15  C14  C13  C12   180.00   0.0  0
 Y52  CONST_28  C19  S18  C17  S16   180.00   0.0  0
 Y52  CONST_29  C26  N27  C17  S16   180.00   0.0  0
 Y52  CONST_30  O23  C22  C21  C20   180.00   0.0  0
 Y52  CONST_31  C26  C25  C22  O23   180.00   0.0  0
 Y52  CONST_32  H9   C11  C10  C9    180.00   0.0  0
 Y52  CONST_33  H11  C13  C14  C9    180.00   0.0  0
 Y52  CONST_34  H10  C12  C11  C10   180.00   0.0  0
 Y52  CONST_35  H8   C10  C11  C12   180.00   0.0  0
 Y52  CONST_36  H14  C20  C19  S18     0.00   0.0  0
 Y52  CONST_37  H19  C25  C26  C19   180.00   0.0  0
 Y52  CONST_38  H15  C21  C20  C19   180.00   0.0  0
 Y52  Var_01    C10  C9   C5   C3    -93.80  30.0  3
 Y52  Var_02    S16  C15  C14  C9     82.23  30.0  2
 Y52  Var_03    S18  C17  S16  C15    -1.46  30.0  2
 Y52  Var_04    C25  C22  O23  C24   178.06  30.0  1
 Y52  Var_05    C9   C5   C6   O7     -1.37   0.0  2
 Y52  Var_06    H16  C24  O23  C22  -179.15  30.0  3
 Y52  Var_07    O4   C3   O2   C1     -0.08  30.0  3
 Y52  Var_08    H1   C1   O2   C3    -61.19  30.0  3
 Y52  Var_09    H5   C8   O7   C6    172.67  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
 Y52  plan-1  C5   0.020
 Y52  plan-1  C9   0.020
 Y52  plan-1  C10  0.020
 Y52  plan-1  C11  0.020
 Y52  plan-1  C12  0.020
 Y52  plan-1  C13  0.020
 Y52  plan-1  C14  0.020
 Y52  plan-1  C15  0.020
 Y52  plan-1  H8   0.020
 Y52  plan-1  H9   0.020
 Y52  plan-1  H10  0.020
 Y52  plan-1  H11  0.020
 Y52  plan-2  S16  0.020
 Y52  plan-2  C17  0.020
 Y52  plan-2  S18  0.020
 Y52  plan-2  C19  0.020
 Y52  plan-2  C20  0.020
 Y52  plan-2  C21  0.020
 Y52  plan-2  C22  0.020
 Y52  plan-2  O23  0.020
 Y52  plan-2  C25  0.020
 Y52  plan-2  C26  0.020
 Y52  plan-2  N27  0.020
 Y52  plan-2  H14  0.020
 Y52  plan-2  H15  0.020
 Y52  plan-2  H19  0.020
 Y52  plan-3  O2   0.020
 Y52  plan-3  C3   0.020
 Y52  plan-3  O4   0.020
 Y52  plan-3  C5   0.020
 Y52  plan-4  C3   0.020
 Y52  plan-4  C5   0.020
 Y52  plan-4  C6   0.020
 Y52  plan-4  O7   0.020
 Y52  plan-4  C9   0.020
 Y52  plan-4  H4   0.020

