# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 10:08:12 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: 2-(acetylsulfanyl)-N,N,N-trimethylethanaminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)SCC[N+](C)(C)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
 AT3  AT3  2-(acetylsulfanyl)-N,N,N-trimethylethanaminium  ligand  26  10  .  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_AT3
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
 AT3  N1    N  NT    1  -0.385  -2.4632   0.1001  -0.0018
 AT3  C2    C  CH2   0  -0.310  -1.1585  -0.6489  -0.0178
 AT3  C3    C  CH2   0  -0.607   0.0694   0.2443  -0.0082
 AT3  C5    C  C     0   0.265   2.8287   0.3281   0.0055
 AT3  O7    O  O     0  -0.373   2.6241   1.5119   0.0246
 AT3  C6    C  CH3   0  -0.752   4.1804  -0.3211   0.0097
 AT3  C8    C  CH3   0  -0.554  -2.6025   0.9606  -1.2092
 AT3  C9    C  CH3   0  -0.547  -3.5589  -0.9121  -0.0073
 AT3  C10   C  CH3   0  -0.555  -2.5907   0.9321   1.2271
 AT3  S24   S  S2    0   0.023   1.5075  -0.8629  -0.0240
 AT3  H2C1  H  HCH2  0   0.318  -1.1740  -1.2740  -0.9109
 AT3  H2C2  H  HCH2  0   0.317  -1.1678  -1.3006   0.8560
 AT3  H3C1  H  HCH2  0   0.311   0.1171   0.8616   0.8873
 AT3  H3C2  H  HCH2  0   0.311   0.1157   0.8843  -0.8875
 AT3  H6C1  H  HCH3  0   0.279   4.9630   0.4335  -0.0120
 AT3  H6C2  H  HCH3  0   0.282   4.2971  -0.9333   0.9049
 AT3  H6C3  H  HCH3  0   0.280   4.2896  -0.9796  -0.8525
 AT3  H8C1  H  HCH3  0   0.299  -2.4682   0.3508  -2.0987
 AT3  H8C2  H  HCH3  0   0.302  -3.5976   1.3966  -1.2127
 AT3  H8C3  H  HCH3  0   0.299  -1.8656   1.7573  -1.1887
 AT3  H9C1  H  HCH3  0   0.299  -3.4731  -1.5362   0.8778
 AT3  H9C2  H  HCH3  0   0.299  -4.5145  -0.3955  -0.0024
 AT3  H9C3  H  HCH3  0   0.299  -3.4760  -1.5240  -0.9011
 AT3  H103  H  HCH3  0   0.299  -2.4437   0.3020   2.1003
 AT3  H101  H  HCH3  0   0.299  -1.8571   1.7321   1.2165
 AT3  H102  H  HCH3  0   0.302  -3.5871   1.3647   1.2519

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
 AT3  N1   C2    single  1.504  0.020  1.504
 AT3  N1   C8    single  1.489  0.020  1.489
 AT3  N1   C9    single  1.492  0.020  1.492
 AT3  N1   C10   single  1.489  0.020  1.489
 AT3  C2   C3    single  1.518  0.020  1.518
 AT3  C2   H2C1  single  0.970  0.020  1.090
 AT3  C2   H2C2  single  0.970  0.020  1.090
 AT3  C3   S24   single  1.815  0.020  1.815
 AT3  C3   H3C1  single  0.970  0.020  1.090
 AT3  C3   H3C2  single  0.970  0.020  1.090
 AT3  C5   O7    double  1.201  0.020  1.201
 AT3  C5   C6    single  1.499  0.020  1.499
 AT3  C5   S24   single  1.779  0.020  1.779
 AT3  C6   H6C1  single  0.970  0.020  1.090
 AT3  C6   H6C2  single  0.970  0.020  1.090
 AT3  C6   H6C3  single  0.970  0.020  1.090
 AT3  C8   H8C1  single  0.970  0.020  1.090
 AT3  C8   H8C2  single  0.970  0.020  1.090
 AT3  C8   H8C3  single  0.970  0.020  1.090
 AT3  C9   H9C1  single  0.970  0.020  1.090
 AT3  C9   H9C2  single  0.970  0.020  1.090
 AT3  C9   H9C3  single  0.970  0.020  1.090
 AT3  C10  H103  single  0.970  0.020  1.090
 AT3  C10  H101  single  0.970  0.020  1.090
 AT3  C10  H102  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
 AT3  C10   N1   C9    108.61  3.000
 AT3  C10   N1   C8    109.76  3.000
 AT3  C9    N1   C8    108.68  3.000
 AT3  C10   N1   C2    111.17  3.000
 AT3  C9    N1   C2    107.41  3.000
 AT3  C8    N1   C2    111.10  3.000
 AT3  H2C2  C2   H2C1  108.29  3.000
 AT3  H2C2  C2   C3    110.70  3.000
 AT3  H2C1  C2   C3    110.73  3.000
 AT3  H2C2  C2   N1    106.36  3.000
 AT3  H2C1  C2   N1    106.37  3.000
 AT3  C3    C2   N1    114.11  3.000
 AT3  H3C2  C3   H3C1  109.22  3.000
 AT3  H3C2  C3   S24   108.54  3.000
 AT3  H3C1  C3   S24   108.56  3.000
 AT3  H3C2  C3   C2    112.03  3.000
 AT3  H3C1  C3   C2    111.97  3.000
 AT3  S24   C3   C2    106.37  3.000
 AT3  S24   C5   C6    112.31  3.000
 AT3  S24   C5   O7    122.23  3.000
 AT3  C6    C5   O7    125.46  3.000
 AT3  H6C3  C6   H6C2  107.42  3.000
 AT3  H6C3  C6   H6C1  109.34  3.000
 AT3  H6C2  C6   H6C1  109.20  3.000
 AT3  H6C3  C6   C5    110.46  3.000
 AT3  H6C2  C6   C5    109.98  3.000
 AT3  H6C1  C6   C5    110.38  3.000
 AT3  H8C3  C8   H8C2  109.10  3.000
 AT3  H8C3  C8   H8C1  110.08  3.000
 AT3  H8C2  C8   H8C1  109.62  3.000
 AT3  H8C3  C8   N1    110.20  3.000
 AT3  H8C2  C8   N1    108.67  3.000
 AT3  H8C1  C8   N1    109.14  3.000
 AT3  H9C3  C9   H9C2  109.80  3.000
 AT3  H9C3  C9   H9C1  109.92  3.000
 AT3  H9C2  C9   H9C1  109.82  3.000
 AT3  H9C3  C9   N1    109.22  3.000
 AT3  H9C2  C9   N1    108.87  3.000
 AT3  H9C1  C9   N1    109.19  3.000
 AT3  H102  C10  H101  109.06  3.000
 AT3  H102  C10  H103  109.67  3.000
 AT3  H101  C10  H103  110.10  3.000
 AT3  H102  C10  N1    108.65  3.000
 AT3  H101  C10  N1    110.23  3.000
 AT3  H103  C10  N1    109.11  3.000
 AT3  C5    S24  C3    100.36  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
 AT3  Var_01  S24   C3   C2   N1  179.79  30.0  3
 AT3  Var_02  C8    N1   C2   C3   61.51  30.0  3
 AT3  Var_03  O7    C5   S24  C3   -0.20  30.0  1
 AT3  Var_04  H8C1  C8   N1   C2   54.38  30.0  3
 AT3  Var_05  H9C1  C9   N1   C2   60.47  30.0  3
 AT3  Var_06  H103  C10  N1   C2  -54.19  30.0  3
 AT3  Var_07  H6C1  C6   C5   O7   -2.51  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
 AT3  plan-1  C5   0.020
 AT3  plan-1  O7   0.020
 AT3  plan-1  C6   0.020
 AT3  plan-1  S24  0.020

