# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 17:29:01 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: (1E)-3-[(R)-prop-2-en-1-ylsulfinyl]prop-1-ene-1-thiol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: S\C=C\C[S@](=O)CC=C
#
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
 AJ3  AJ3  (1E)-3-[(R)-prop-2-en-1-ylsulfinyl]prop-1-ene-1-thiol  ligand  19  9  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_AJ3
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
 AJ3  S5    S  S2    0  -0.176   4.0115   0.4119  -0.1797
 AJ3  C6B   C  C1    0  -0.380   2.4570  -0.1203   0.4345
 AJ3  C7    C  C1    0  -0.179   1.6069  -0.8489  -0.2865
 AJ3  C8B   C  CH2   0  -0.662   0.2531  -1.2045   0.2113
 AJ3  S9    S  S3    0   0.735  -0.9490   0.0491  -0.3834
 AJ3  C10   C  CH2   0  -0.663  -2.4194  -0.6504   0.4479
 AJ3  C11   C  C1    0  -0.167  -3.5672   0.2870   0.2908
 AJ3  C12   C  C2    0  -0.503  -4.6336   0.0292  -0.4572
 AJ3  O13   O  O     0  -0.774  -0.6182   1.3264   0.3471
 AJ3  HS5   H  HSH1  0   0.244   4.5447   0.7752   0.9900
 AJ3  H6B   H  H     0   0.300   2.2089   0.2007   1.4391
 AJ3  H7    H  H     0   0.275   1.8644  -1.1654  -1.2916
 AJ3  H8B1  H  HCH2  0   0.297  -0.0828  -2.1719  -0.1653
 AJ3  H8B2  H  HCH2  0   0.303   0.1914  -1.1990   1.3017
 AJ3  H101  H  HCH2  0   0.293  -2.6167  -1.6209  -0.0107
 AJ3  H102  H  HCH2  0   0.300  -2.1531  -0.7925   1.4982
 AJ3  H11   H  H     0   0.264  -3.5011   1.2249   0.8310
 AJ3  H121  H  H     0   0.246  -4.7361  -0.8988  -1.0072
 AJ3  H122  H  H     0   0.248  -5.4457   0.7388  -0.5421

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
 AJ3  S5   C6B   single  1.754  0.020  1.754
 AJ3  S5   HS5   single  1.200  0.020  1.300
 AJ3  C6B  C7    double  1.332  0.020  1.332
 AJ3  C6B  H6B   single  0.930  0.020  1.080
 AJ3  C7   C8B   single  1.486  0.020  1.486
 AJ3  C7   H7    single  0.930  0.020  1.080
 AJ3  C8B  S9    single  1.836  0.020  1.836
 AJ3  C8B  H8B1  single  0.970  0.020  1.090
 AJ3  C8B  H8B2  single  0.970  0.020  1.090
 AJ3  S9   C10   single  1.828  0.020  1.828
 AJ3  S9   O13   double  1.508  0.020  1.508
 AJ3  C10  C11   single  1.490  0.020  1.490
 AJ3  C10  H101  single  0.970  0.020  1.090
 AJ3  C10  H102  single  0.970  0.020  1.090
 AJ3  C11  C12   double  1.328  0.020  1.328
 AJ3  C11  H11   single  0.930  0.020  1.080
 AJ3  C12  H121  single  0.930  0.020  1.080
 AJ3  C12  H122  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
 AJ3  HS5   S5   C6B    97.45  3.000
 AJ3  H6B   C6B  C7    121.19  3.000
 AJ3  H6B   C6B  S5    115.96  3.000
 AJ3  C7    C6B  S5    122.83  3.000
 AJ3  H7    C7   C8B   117.19  3.000
 AJ3  H7    C7   C6B   120.65  3.000
 AJ3  C8B   C7   C6B   122.09  3.000
 AJ3  H8B2  C8B  H8B1  109.37  3.000
 AJ3  H8B2  C8B  S9    106.44  3.000
 AJ3  H8B1  C8B  S9    106.98  3.000
 AJ3  H8B2  C8B  C7    112.64  3.000
 AJ3  H8B1  C8B  C7    112.16  3.000
 AJ3  S9    C8B  C7    108.95  3.000
 AJ3  O13   S9   C10   106.27  3.000
 AJ3  O13   S9   C8B   106.13  3.000
 AJ3  C10   S9   C8B    96.78  3.000
 AJ3  H102  C10  H101  109.41  3.000
 AJ3  H102  C10  C11   111.76  3.000
 AJ3  H101  C10  C11   112.08  3.000
 AJ3  H102  C10  S9    106.90  3.000
 AJ3  H101  C10  S9    107.13  3.000
 AJ3  C11   C10  S9    109.32  3.000
 AJ3  H11   C11  C12   119.84  3.000
 AJ3  H11   C11  C10   116.40  3.000
 AJ3  C12   C11  C10   123.76  3.000
 AJ3  H122  C12  H121  116.80  3.000
 AJ3  H122  C12  C11   121.31  3.000
 AJ3  H121  C12  C11   121.88  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
 AJ3  Var_01  C8B   C7   C6B  S5   -175.30   0.0  2
 AJ3  Var_02  S9    C8B  C7   C6B    93.39  30.0  3
 AJ3  Var_03  C10   S9   C8B  C7   -177.83  30.0  3
 AJ3  Var_04  C11   C10  S9   C8B   172.44  30.0  3
 AJ3  Var_05  C12   C11  C10  S9    110.92  30.0  3
 AJ3  Var_06  H121  C12  C11  C10     0.18   0.0  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
 AJ3  plan-1  S5    0.020
 AJ3  plan-1  C6B   0.020
 AJ3  plan-1  C7    0.020
 AJ3  plan-1  C8B   0.020
 AJ3  plan-1  H6B   0.020
 AJ3  plan-1  H7    0.020
 AJ3  plan-2  C8B   0.020
 AJ3  plan-2  S9    0.020
 AJ3  plan-2  C10   0.020
 AJ3  plan-2  O13   0.020
 AJ3  plan-3  C10   0.020
 AJ3  plan-3  C11   0.020
 AJ3  plan-3  C12   0.020
 AJ3  plan-3  H11   0.020
 AJ3  plan-3  H121  0.020
 AJ3  plan-3  H122  0.020

