# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 08:56:51 2020
#   Inital geometry file: a 68 line input string
#   Ligand name: methyl (2Z)-3-hydroxy-3-(3-hydroxyphenyl)prop-2-ene(dithioate)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CSC(=S)\C=C(O)\c1cccc(O)c1
#
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
 6L6  6L6  'methyl (2Z)-3-hydroxy-3-(3-hydroxyphenyl)prop-2-ene(dithioate)'  ligand  24  14  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6L6
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
 6L6  C3   C  C     0   0.362   0.2631  -0.3968  -0.2765
 6L6  C4   C  CR6   0   0.051   1.6139   0.1616  -0.0957
 6L6  C5   C  CR16  0  -0.321   1.8317   1.5389  -0.1062
 6L6  C6   C  CR16  0  -0.228   3.1172   2.0290   0.0662
 6L6  C7   C  CR16  0  -0.332   4.1888   1.1717   0.2511
 6L6  C8   C  CR6   0   0.386   3.9752  -0.2059   0.2563
 6L6  C10  C  CH3   0  -0.772  -4.9474   0.3107   0.2344
 6L6  O1   O  OH1   0  -0.570   0.2558  -1.6091  -0.7749
 6L6  C1   C  C     0  -0.214  -2.2053  -0.1312  -0.0595
 6L6  C2   C  C1    0  -0.347  -0.8604   0.3096   0.0784
 6L6  C9   C  CR16  0  -0.415   2.6922  -0.7083   0.0754
 6L6  S1   S  S1    0  -0.260  -2.6933  -1.6170  -0.6452
 6L6  S2   S  S2    0   0.122  -3.3406   1.0761   0.4685
 6L6  O8   O  OH1   0  -0.628   5.0434  -1.0031   0.4401
 6L6  H1   H  HCR6  0   0.265   1.0186   2.2309  -0.2751
 6L6  H2   H  HCR6  0   0.268   3.2881   3.0971   0.0482
 6L6  H3   H  HCR6  0   0.274   5.1898   1.5616   0.3874
 6L6  H4   H  HCH3  0   0.283  -5.1082   0.0494  -0.8088
 6L6  H5   H  HCH3  0   0.284  -5.0542  -0.5739   0.8579
 6L6  H6   H  HCH3  0   0.292  -5.6760   1.0600   0.5386
 6L6  H7   H  H     0   0.285  -0.7003   1.2843   0.5196
 6L6  H9   H  HCR6  0   0.282   2.5358  -1.7803   0.0866
 6L6  H10  H  HOH1  0   0.477   4.7854  -1.9313   0.4061
 6L6  H11  H  HOH1  0   0.454  -0.6767  -1.9415  -0.8429

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
 6L6  C6   C7   aromatic  1.385  0.020  1.385
 6L6  C6   C5   aromatic  1.387  0.020  1.387
 6L6  C7   C8   aromatic  1.394  0.020  1.394
 6L6  C5   C4   aromatic  1.394  0.020  1.394
 6L6  C8   O8   single    1.346  0.020  1.346
 6L6  C8   C9   aromatic  1.390  0.020  1.390
 6L6  C4   C9   aromatic  1.396  0.020  1.396
 6L6  C4   C3   single    1.473  0.020  1.473
 6L6  C2   C3   double    1.374  0.020  1.374
 6L6  C2   C1   single    1.422  0.020  1.422
 6L6  C3   O1   single    1.311  0.020  1.311
 6L6  S2   C1   single    1.739  0.020  1.739
 6L6  S2   C10  single    1.795  0.020  1.795
 6L6  C1   S1   double    1.670  0.020  1.670
 6L6  C5   H1   single    0.930  0.020  1.080
 6L6  C6   H2   single    0.930  0.020  1.080
 6L6  C7   H3   single    0.930  0.020  1.080
 6L6  C10  H4   single    0.970  0.020  1.090
 6L6  C10  H5   single    0.970  0.020  1.090
 6L6  C10  H6   single    0.970  0.020  1.090
 6L6  C2   H7   single    0.930  0.020  1.080
 6L6  C9   H9   single    0.930  0.020  1.080
 6L6  O8   H10  single    0.850  0.020  0.980
 6L6  O1   H11  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
 6L6  C2   C3   O1   124.70  3.000
 6L6  O1   C3   C4   113.73  3.000
 6L6  C2   C3   C4   121.56  3.000
 6L6  C9   C4   C5   119.72  3.000
 6L6  C9   C4   C3   119.16  3.000
 6L6  C5   C4   C3   121.12  3.000
 6L6  H1   C5   C6   119.38  3.000
 6L6  H1   C5   C4   121.06  3.000
 6L6  C6   C5   C4   119.54  3.000
 6L6  H2   C6   C7   119.43  3.000
 6L6  H2   C6   C5   119.56  3.000
 6L6  C7   C6   C5   121.01  3.000
 6L6  H3   C7   C8   119.80  3.000
 6L6  H3   C7   C6   120.61  3.000
 6L6  C8   C7   C6   119.58  3.000
 6L6  O8   C8   C9   122.44  3.000
 6L6  C9   C8   C7   119.89  3.000
 6L6  O8   C8   C7   117.67  3.000
 6L6  H6   C10  H5   109.51  3.000
 6L6  H6   C10  H4   109.54  3.000
 6L6  H5   C10  H4   109.88  3.000
 6L6  H6   C10  S2   105.62  3.000
 6L6  H5   C10  S2   111.09  3.000
 6L6  H4   C10  S2   111.10  3.000
 6L6  H11  O1   C3   109.94  3.000
 6L6  S2   C1   S1   122.23  3.000
 6L6  S1   C1   C2   125.89  3.000
 6L6  S2   C1   C2   111.89  3.000
 6L6  H7   C2   C1   117.31  3.000
 6L6  H7   C2   C3   116.59  3.000
 6L6  C1   C2   C3   126.09  3.000
 6L6  H9   C9   C8   119.32  3.000
 6L6  H9   C9   C4   120.42  3.000
 6L6  C8   C9   C4   120.25  3.000
 6L6  C1   S2   C10  104.40  3.000
 6L6  H10  O8   C8   110.68  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
 6L6  CONST_01  C7  C6   C5  C4      0.00   0.0  0
 6L6  CONST_02  C7  C8   C9  C4      0.00   0.0  0
 6L6  CONST_03  C8  C7   C6  C5      0.00   0.0  0
 6L6  CONST_04  C8  C9   C4  C5      0.00   0.0  0
 6L6  CONST_05  C9  C8   C7  C6      0.00   0.0  0
 6L6  CONST_06  C9  C4   C5  C6      0.00   0.0  0
 6L6  CONST_07  C6  C5   C4  C3    180.00   0.0  0
 6L6  CONST_08  C8  C9   C4  C3    180.00   0.0  0
 6L6  CONST_09  O8  C8   C9  C4    180.00   0.0  0
 6L6  CONST_10  O8  C8   C7  C6    180.00   0.0  0
 6L6  CONST_11  H2  C6   C5  C4    180.00   0.0  0
 6L6  CONST_12  H3  C7   C6  C5    180.00   0.0  0
 6L6  CONST_13  H9  C9   C4  C5    180.00   0.0  0
 6L6  CONST_14  H1  C5   C6  C7    180.00   0.0  0
 6L6  Var_01    C2  C3   C4  C5    -27.21  30.0  2
 6L6  Var_02    C1  C2   C3  C4    179.65   0.0  2
 6L6  Var_03    S2  C1   C2  C3   -178.49  30.0  2
 6L6  Var_04    C2  C1   S2  C10  -179.14  30.0  3
 6L6  Var_05    H4  C10  S2  C1    -60.06  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
 6L6  plan-1  C3  0.020
 6L6  plan-1  C4  0.020
 6L6  plan-1  C5  0.020
 6L6  plan-1  C6  0.020
 6L6  plan-1  C7  0.020
 6L6  plan-1  C8  0.020
 6L6  plan-1  C9  0.020
 6L6  plan-1  O8  0.020
 6L6  plan-1  H1  0.020
 6L6  plan-1  H2  0.020
 6L6  plan-1  H3  0.020
 6L6  plan-1  H9  0.020
 6L6  plan-2  C3  0.020
 6L6  plan-2  C4  0.020
 6L6  plan-2  O1  0.020
 6L6  plan-2  C1  0.020
 6L6  plan-2  C2  0.020
 6L6  plan-2  H7  0.020
 6L6  plan-3  C1  0.020
 6L6  plan-3  C2  0.020
 6L6  plan-3  S1  0.020
 6L6  plan-3  S2  0.020

