# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 00:52:22 2020
#   Inital geometry file: a 28 line input string
#   Ligand name: N-methylthioformamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC=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
 MTF  MTF  'N-methylthioformamide    '  ligand  9  4  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_MTF
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
 MTF  C    C  C1    0  -0.105  -0.8082  -0.0067  -0.1924
 MTF  S    S  S1    0  -0.378   0.2860   0.0004  -1.4345
 MTF  N    N  NH1   0  -0.485  -0.5204   0.0097   1.0898
 MTF  CM   C  CH3   0  -0.507   0.8212   0.0407   1.6217
 MTF  H    H  H     0   0.289  -1.8783  -0.0265  -0.3865
 MTF  HN   H  HNH1  0   0.424  -1.2868   0.0070   1.7445
 MTF  HM1  H  HCH3  0   0.261   0.7633   0.0303   2.7056
 MTF  HM2  H  HCH3  0   0.250   1.3910  -0.8246   1.2837
 MTF  HM3  H  HCH3  0   0.250   1.3460   0.9400   1.2986

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
 MTF  C   S    double  1.655  0.020  1.655
 MTF  C   N    single  1.314  0.020  1.314
 MTF  C   H    single  0.930  0.020  1.080
 MTF  N   CM   single  1.444  0.020  1.444
 MTF  N   HN   single  0.860  0.020  1.020
 MTF  CM  HM1  single  0.970  0.020  1.090
 MTF  CM  HM2  single  0.970  0.020  1.090
 MTF  CM  HM3  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
 MTF  H    C   N    112.95  3.000
 MTF  H    C   S    121.10  3.000
 MTF  N    C   S    125.96  3.000
 MTF  HN   N   CM   117.86  3.000
 MTF  HN   N   C    117.85  3.000
 MTF  CM   N   C    124.29  3.000
 MTF  HM3  CM  HM2  108.14  3.000
 MTF  HM3  CM  HM1  109.24  3.000
 MTF  HM2  CM  HM1  109.27  3.000
 MTF  HM3  CM  N    110.85  3.000
 MTF  HM2  CM  N    110.77  3.000
 MTF  HM1  CM  N    108.55  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
 MTF  Var_01  CM   N   C  S     0.18  30.0  2
 MTF  Var_02  HM1  CM  N  C  -178.98  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
 MTF  plan-1  C  0.020
 MTF  plan-1  S  0.020
 MTF  plan-1  N  0.020
 MTF  plan-1  H  0.020

