# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 18:58:04 2022
#   Inital geometry file: a 50 line input string
#   Ligand name: 1-isothiocyanato-3-methylsulfinyl-propane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S@@](=O)CCCN=C=S
#
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
 TVQ  TVQ  "1-isothiocyanato-3-methylsulfinyl-propane"
  ligand  18  9  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_TVQ
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
 TVQ  C1  C  CH2   0  -0.617   6.6390  -6.8356  22.9485
 TVQ  C4  C  CSP   0   0.158  10.6657  -7.0962  23.0801
 TVQ  C3  C  CH2   0  -0.303   8.5194  -8.2453  23.8728
 TVQ  C2  C  CH2   0  -0.446   7.3550  -7.3199  24.1985
 TVQ  N   N  N     0  -0.261   9.6017  -7.5349  23.2836
 TVQ  C   C  CH3   0  -0.807   4.4514  -5.7898  21.7592
 TVQ  O   O  O     0  -0.692   4.3017  -6.7307  24.2648
 TVQ  S   S  S3    0   0.742   5.1825  -5.8526  23.4102
 TVQ  S1  S  S1    0  -0.203  12.0828  -6.4859  22.6853
 TVQ  H1  H  HCH2  0   0.271   6.3241  -7.6720  22.3203
 TVQ  H2  H  HCH2  0   0.288   7.2872  -6.1767  22.3626
 TVQ  H3  H  HCH2  0   0.273   8.2061  -9.0201  23.1718
 TVQ  H4  H  HCH2  0   0.299   8.8792  -8.7417  24.7756
 TVQ  H5  H  HCH2  0   0.298   7.7019  -6.4748  24.7995
 TVQ  H6  H  HCH2  0   0.181   6.6667  -7.8768  24.8347
 TVQ  H7  H  HCH3  0   0.257   4.1377  -6.7941  21.4738
 TVQ  H8  H  HCH3  0   0.306   3.6001  -5.1129  21.7777
 TVQ  H9  H  HCH3  0   0.256   5.1857  -5.4222  21.0436

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
 TVQ  C   S   single  1.807  0.020  1.807
 TVQ  S1  C4  double  1.593  0.020  1.593
 TVQ  C4  N   double  1.169  0.020  1.169
 TVQ  C1  S   single  1.817  0.020  1.817
 TVQ  C1  C2  single  1.520  0.020  1.520
 TVQ  S   O   double  1.509  0.020  1.509
 TVQ  N   C3  single  1.422  0.020  1.422
 TVQ  C3  C2  single  1.523  0.020  1.523
 TVQ  C1  H1  single  0.970  0.020  1.090
 TVQ  C1  H2  single  0.970  0.020  1.090
 TVQ  C3  H3  single  0.970  0.020  1.090
 TVQ  C3  H4  single  0.970  0.020  1.090
 TVQ  C2  H5  single  0.970  0.020  1.090
 TVQ  C2  H6  single  0.970  0.020  1.090
 TVQ  C   H7  single  0.970  0.020  1.090
 TVQ  C   H8  single  0.970  0.020  1.090
 TVQ  C   H9  single  0.970  0.020  1.090

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
 TVQ  H2  C1  H1  108.89  3.000
 TVQ  H2  C1  S   106.57  3.000
 TVQ  H1  C1  S   109.23  3.000
 TVQ  H2  C1  C2  110.68  3.000
 TVQ  H1  C1  C2  111.39  3.000
 TVQ  S   C1  C2  109.95  3.000
 TVQ  S1  C4  N   175.58  3.000
 TVQ  H4  C3  H3  107.65  3.000
 TVQ  H4  C3  N   108.61  3.000
 TVQ  H3  C3  N   107.88  3.000
 TVQ  H4  C3  C2  110.59  3.000
 TVQ  H3  C3  C2  110.46  3.000
 TVQ  N   C3  C2  111.52  3.000
 TVQ  H6  C2  H5  105.92  3.000
 TVQ  H6  C2  C3  107.29  3.000
 TVQ  H5  C2  C3  110.16  3.000
 TVQ  H6  C2  C1  110.20  3.000
 TVQ  H5  C2  C1  110.81  3.000
 TVQ  C3  C2  C1  112.22  3.000
 TVQ  C3  N   C4  162.23  3.000
 TVQ  H9  C   H8  109.20  3.000
 TVQ  H9  C   H7  109.44  3.000
 TVQ  H8  C   H7  110.64  3.000
 TVQ  H9  C   S   109.83  3.000
 TVQ  H8  C   S   108.83  3.000
 TVQ  H7  C   S   108.88  3.000
 TVQ  O   S   C   107.55  3.000
 TVQ  O   S   C1  107.28  3.000
 TVQ  C   S   C1   96.38  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
 TVQ  Var_01  S1  C4  N   C3   157.10   0.0  2
 TVQ  Var_02  N   C3  C2  C1    71.02  30.0  1
 TVQ  Var_03  C2  C3  N   C4   123.31  30.0  3
 TVQ  Var_04  S   C1  C2  C3   175.29  30.0  2
 TVQ  Var_05  C   S   C1  C2  -168.50  30.0  3
 TVQ  Var_06  O   S   C1  C2   -57.85  30.0  3
 TVQ  Var_07  H7  C   S   C1    66.81  30.0  3
 TVQ  Var_08  H8  C   S   C1  -172.50  30.0  3
 TVQ  Var_09  H9  C   S   C1   -53.01  30.0  3
 TVQ  Var_10  H3  C3  C2  C1   -48.95  30.0  1
 TVQ  Var_11  H4  C3  C2  C1  -168.02  30.0  1
 TVQ  Var_12  H3  C3  N   C4  -115.22  30.0  3
 TVQ  Var_13  H4  C3  N   C4     1.19  30.0  3
 TVQ  Var_14  H1  C1  C2  C3    54.06  30.0  2
 TVQ  Var_15  H2  C1  C2  C3   -67.24  30.0  2
 TVQ  Var_16  H5  C2  C3  N    -52.95  30.0  3
 TVQ  Var_17  H6  C2  C3  N   -167.80  30.0  3
 TVQ  Var_18  H1  C1  S   C    -45.98  30.0  2
 TVQ  Var_19  H2  C1  S   C     71.51  30.0  2
 TVQ  Var_20  H7  C   S   O    -43.60  30.0  3
 TVQ  Var_21  H8  C   S   O     77.09  30.0  3
 TVQ  Var_22  H9  C   S   O   -163.42  30.0  3
 TVQ  Var_23  H1  C1  S   O     64.66  30.0  2
 TVQ  Var_24  H2  C1  S   O   -177.85  30.0  2
 TVQ  Var_25  H5  C2  C1  S    -61.10  30.0  3
 TVQ  Var_26  H6  C2  C1  S     55.80  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
 TVQ  plan-1  C4  0.020
 TVQ  plan-1  C3  0.020
 TVQ  plan-1  N   0.020
 TVQ  plan-1  S1  0.020
 TVQ  plan-2  C1  0.020
 TVQ  plan-2  C   0.020
 TVQ  plan-2  O   0.020
 TVQ  plan-2  S   0.020

