# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 14:11:09 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: 4-methylbenzene-1,2-dithiol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(S)c(S)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
 TLD  TLD  4-methylbenzene-1,2-dithiol  ligand  17  9  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TLD
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
 TLD  C1    C  CR16  0  -0.215   0.5184  -1.7002   0.1117
 TLD  C2    C  CR6   0  -0.145  -0.4797  -0.7395   0.2605
 TLD  C3    C  CR6   0  -0.095  -0.1189   0.6118   0.2632
 TLD  C4    C  CR16  0  -0.285   1.2267   0.9623   0.1647
 TLD  C5    C  CR6   0   0.104   2.2250   0.0054   0.0354
 TLD  C6    C  CR16  0  -0.296   1.8482  -1.3359  -0.0027
 TLD  C13   C  CH3   0  -0.722   3.6676   0.4031  -0.0714
 TLD  S15   S  S2    0  -0.189  -2.1581  -1.2937   0.3428
 TLD  S17   S  S2    0  -0.175  -1.2773   1.9280   0.4735
 TLD  H1    H  HCR6  0   0.270   0.2484  -2.7485   0.1051
 TLD  H4    H  HCR6  0   0.264   1.4967   2.0118   0.1685
 TLD  H6    H  HCR6  0   0.257   2.6010  -2.1072  -0.1097
 TLD  H131  H  HCH3  0   0.250   4.2517  -0.0166   0.7490
 TLD  H132  H  HCH3  0   0.250   4.1100   0.0388  -0.9997
 TLD  H133  H  HCH3  0   0.246   3.7873   1.4852  -0.0461
 TLD  HS15  H  HSH1  0   0.241  -2.5469  -0.5492   1.3875
 TLD  HS17  H  HSH1  0   0.240  -2.2928   1.3899  -0.2159

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
 TLD  C1   C2    aromatic  1.393  0.020  1.393
 TLD  C1   C6    aromatic  1.384  0.020  1.384
 TLD  C2   C3    aromatic  1.399  0.020  1.399
 TLD  C2   S15   single    1.769  0.020  1.769
 TLD  C3   C4    aromatic  1.394  0.020  1.394
 TLD  C3   S17   single    1.766  0.020  1.766
 TLD  C4   C5    aromatic  1.389  0.020  1.389
 TLD  C5   C6    aromatic  1.394  0.020  1.394
 TLD  C5   C13   single    1.500  0.020  1.500
 TLD  C1   H1    single    0.930  0.020  1.080
 TLD  C4   H4    single    0.930  0.020  1.080
 TLD  C6   H6    single    0.930  0.020  1.080
 TLD  C13  H131  single    0.970  0.020  1.090
 TLD  C13  H132  single    0.970  0.020  1.090
 TLD  C13  H133  single    0.970  0.020  1.090
 TLD  S15  HS15  single    1.200  0.020  1.300
 TLD  S17  HS17  single    1.200  0.020  1.300

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
 TLD  H1    C1   C6    119.61  3.000
 TLD  H1    C1   C2    119.32  3.000
 TLD  C6    C1   C2    121.06  3.000
 TLD  S15   C2   C3    123.18  3.000
 TLD  S15   C2   C1    117.94  3.000
 TLD  C3    C2   C1    118.79  3.000
 TLD  S17   C3   C4    117.01  3.000
 TLD  S17   C3   C2    123.44  3.000
 TLD  C4    C3   C2    119.46  3.000
 TLD  H4    C4   C5    119.24  3.000
 TLD  H4    C4   C3    118.93  3.000
 TLD  C5    C4   C3    121.81  3.000
 TLD  C13   C5   C6    120.87  3.000
 TLD  C13   C5   C4    121.01  3.000
 TLD  C6    C5   C4    118.12  3.000
 TLD  H6    C6   C5    120.01  3.000
 TLD  H6    C6   C1    119.26  3.000
 TLD  C5    C6   C1    120.73  3.000
 TLD  H133  C13  H132  107.88  3.000
 TLD  H133  C13  H131  107.82  3.000
 TLD  H132  C13  H131  107.11  3.000
 TLD  H133  C13  C5    111.56  3.000
 TLD  H132  C13  C5    111.22  3.000
 TLD  H131  C13  C5    111.06  3.000
 TLD  HS15  S15  C2     97.90  3.000
 TLD  HS17  S17  C3     97.85  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
 TLD  CONST_01  C4    C3   C2  C1    0.00   0.0  0
 TLD  CONST_02  C4    C5   C6  C1    0.00   0.0  0
 TLD  CONST_03  C5    C6   C1  C2    0.00   0.0  0
 TLD  CONST_04  C5    C4   C3  C2    0.00   0.0  0
 TLD  CONST_05  C6    C1   C2  C3    0.00   0.0  0
 TLD  CONST_06  C6    C5   C4  C3    0.00   0.0  0
 TLD  CONST_07  S17   C3   C2  C1  180.00   0.0  0
 TLD  CONST_08  C13   C5   C6  C1  180.00   0.0  0
 TLD  CONST_09  C13   C5   C4  C3  180.00   0.0  0
 TLD  CONST_10  S15   C2   C3  C4  180.00   0.0  0
 TLD  CONST_11  S17   C3   C4  C5  180.00   0.0  0
 TLD  CONST_12  S15   C2   C1  C6  180.00   0.0  0
 TLD  CONST_13  H6    C6   C1  C2  180.00   0.0  0
 TLD  CONST_14  H4    C4   C3  C2  180.00   0.0  0
 TLD  CONST_15  H1    C1   C2  C3  180.00   0.0  0
 TLD  Var_01    H131  C13  C5  C4  119.57  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
 TLD  plan-1  C1   0.020
 TLD  plan-1  C2   0.020
 TLD  plan-1  C3   0.020
 TLD  plan-1  C4   0.020
 TLD  plan-1  C5   0.020
 TLD  plan-1  C6   0.020
 TLD  plan-1  C13  0.020
 TLD  plan-1  S15  0.020
 TLD  plan-1  S17  0.020
 TLD  plan-1  H1   0.020
 TLD  plan-1  H4   0.020
 TLD  plan-1  H6   0.020

