# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 07:59:46 2021
#   Inital geometry file: a 68 line input string
#   Ligand name: N,N,N-trimethyl-2-(propanoylsulfanyl)ethan-1-aminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=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
 QFJ  QFJ  N,N,N-trimethyl-2-(propanoylsulfanyl)ethan-1-aminium  ligand  29  11  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QFJ
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
 QFJ  CAA  C  CH3   0  -0.550  -22.7147  4.8506  46.7350
 QFJ  CAC  C  CH3   0  -0.547  -20.8162  4.9641  45.2433
 QFJ  CAD  C  CH3   0  -0.556  -20.8831  3.2902  47.0096
 QFJ  CAE  C  CH2   0  -0.305  -22.4489  3.0920  45.1100
 QFJ  CAF  C  CH2   0  -0.607  -21.6572  2.0466  44.3475
 QFJ  CAH  C  C     0   0.264  -19.0952  2.4266  43.2515
 QFJ  CAI  C  CH2   0  -0.540  -18.1844  2.7666  42.1006
 QFJ  CAK  C  CH3   0  -0.676  -18.4039  4.1698  41.5385
 QFJ  NAB  N  NT    1  -0.379  -21.6952  4.0366  46.0093
 QFJ  OAJ  O  O     0  -0.374  -18.7169  2.0601  44.3339
 QFJ  SAG  S  S2    0   0.014  -20.8196  2.6117  42.8431
 QFJ  H1   H  HCH3  0   0.298  -23.3570  4.1893  47.3098
 QFJ  H2   H  HCH3  0   0.298  -22.2066  5.5413  47.4024
 QFJ  H3   H  HCH3  0   0.300  -23.3067  5.4058  46.0128
 QFJ  H4   H  HCH3  0   0.303  -20.4644  5.7416  45.9156
 QFJ  H5   H  HCH3  0   0.286  -19.9617  4.4257  44.8528
 QFJ  H6   H  HCH3  0   0.297  -21.3836  5.4103  44.4319
 QFJ  H7   H  HCH3  0   0.297  -21.5323  2.6198  47.5665
 QFJ  H8   H  HCH3  0   0.291  -20.1046  2.7229  46.5090
 QFJ  H9   H  HCH3  0   0.301  -20.4234  4.0038  47.6877
 QFJ  H10  H  HCH2  0   0.319  -23.0359  3.7101  44.4315
 QFJ  H11  H  HCH2  0   0.318  -23.1435  2.5620  45.7615
 QFJ  H12  H  HCH2  0   0.336  -22.3952  1.3188  44.0110
 QFJ  H13  H  HCH2  0   0.316  -20.9558  1.4985  44.9742
 QFJ  H14  H  HCH2  0   0.277  -17.1595  2.6532  42.4545
 QFJ  H15  H  HCH2  0   0.283  -18.3432  2.0225  41.3154
 QFJ  H16  H  HCH3  0   0.257  -17.6583  4.3718  40.7712
 QFJ  H17  H  HCH3  0   0.239  -19.3846  4.2814  41.0780
 QFJ  H18  H  HCH3  0   0.241  -18.3009  4.9302  42.3123

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
 QFJ  CAI  CAH  single  1.506  0.020  1.506
 QFJ  CAI  CAK  single  1.527  0.020  1.527
 QFJ  OAJ  CAH  double  1.204  0.020  1.204
 QFJ  CAH  SAG  single  1.782  0.020  1.782
 QFJ  SAG  CAF  single  1.812  0.020  1.812
 QFJ  CAF  CAE  single  1.517  0.020  1.517
 QFJ  CAC  NAB  single  1.490  0.020  1.490
 QFJ  CAE  NAB  single  1.506  0.020  1.506
 QFJ  NAB  CAD  single  1.489  0.020  1.489
 QFJ  NAB  CAA  single  1.493  0.020  1.493
 QFJ  CAA  H1   single  0.970  0.020  1.090
 QFJ  CAA  H2   single  0.970  0.020  1.090
 QFJ  CAA  H3   single  0.970  0.020  1.090
 QFJ  CAC  H4   single  0.970  0.020  1.090
 QFJ  CAC  H5   single  0.970  0.020  1.090
 QFJ  CAC  H6   single  0.970  0.020  1.090
 QFJ  CAD  H7   single  0.970  0.020  1.090
 QFJ  CAD  H8   single  0.970  0.020  1.090
 QFJ  CAD  H9   single  0.970  0.020  1.090
 QFJ  CAE  H10  single  0.970  0.020  1.090
 QFJ  CAE  H11  single  0.970  0.020  1.090
 QFJ  CAF  H12  single  0.970  0.020  1.090
 QFJ  CAF  H13  single  0.970  0.020  1.090
 QFJ  CAI  H14  single  0.970  0.020  1.090
 QFJ  CAI  H15  single  0.970  0.020  1.090
 QFJ  CAK  H16  single  0.970  0.020  1.090
 QFJ  CAK  H17  single  0.970  0.020  1.090
 QFJ  CAK  H18  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
 QFJ  H3   CAA  H2   109.77  3.000
 QFJ  H3   CAA  H1   109.91  3.000
 QFJ  H2   CAA  H1   109.78  3.000
 QFJ  H3   CAA  NAB  109.13  3.000
 QFJ  H2   CAA  NAB  109.02  3.000
 QFJ  H1   CAA  NAB  109.21  3.000
 QFJ  H6   CAC  H5   110.32  3.000
 QFJ  H6   CAC  H4   109.72  3.000
 QFJ  H5   CAC  H4   108.87  3.000
 QFJ  H6   CAC  NAB  109.37  3.000
 QFJ  H5   CAC  NAB  109.97  3.000
 QFJ  H4   CAC  NAB  108.56  3.000
 QFJ  H9   CAD  H8   109.13  3.000
 QFJ  H9   CAD  H7   109.76  3.000
 QFJ  H8   CAD  H7   110.02  3.000
 QFJ  H9   CAD  NAB  108.71  3.000
 QFJ  H8   CAD  NAB  110.08  3.000
 QFJ  H7   CAD  NAB  109.13  3.000
 QFJ  H11  CAE  H10  107.74  3.000
 QFJ  H11  CAE  NAB  105.48  3.000
 QFJ  H10  CAE  NAB  106.59  3.000
 QFJ  H11  CAE  CAF  107.34  3.000
 QFJ  H10  CAE  CAF  111.05  3.000
 QFJ  NAB  CAE  CAF  118.11  3.000
 QFJ  H13  CAF  H12  106.12  3.000
 QFJ  H13  CAF  SAG  109.70  3.000
 QFJ  H12  CAF  SAG  105.36  3.000
 QFJ  H13  CAF  CAE  113.20  3.000
 QFJ  H12  CAF  CAE  105.19  3.000
 QFJ  SAG  CAF  CAE  116.34  3.000
 QFJ  SAG  CAH  OAJ  122.81  3.000
 QFJ  SAG  CAH  CAI  112.74  3.000
 QFJ  OAJ  CAH  CAI  124.45  3.000
 QFJ  H15  CAI  H14  107.39  3.000
 QFJ  H15  CAI  CAK  109.88  3.000
 QFJ  H14  CAI  CAK  110.49  3.000
 QFJ  H15  CAI  CAH  107.89  3.000
 QFJ  H14  CAI  CAH  107.27  3.000
 QFJ  CAK  CAI  CAH  113.68  3.000
 QFJ  H18  CAK  H17  108.29  3.000
 QFJ  H18  CAK  H16  107.83  3.000
 QFJ  H17  CAK  H16  107.43  3.000
 QFJ  H18  CAK  CAI  111.48  3.000
 QFJ  H17  CAK  CAI  112.28  3.000
 QFJ  H16  CAK  CAI  109.35  3.000
 QFJ  CAE  NAB  CAD  111.07  3.000
 QFJ  CAD  NAB  CAC  109.61  3.000
 QFJ  CAE  NAB  CAC  112.25  3.000
 QFJ  CAD  NAB  CAA  108.62  3.000
 QFJ  CAE  NAB  CAA  106.89  3.000
 QFJ  CAC  NAB  CAA  108.27  3.000
 QFJ  CAH  SAG  CAF  102.98  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
 QFJ  Var_01  CAF  CAE  NAB  CAA  -174.19  30.0  3
 QFJ  Var_02  CAI  CAH  SAG  CAF   176.61  30.0  1
 QFJ  Var_03  SAG  CAF  CAE  NAB   -79.78  30.0  1
 QFJ  Var_04  H4   CAC  NAB  CAA    50.73  30.0  3
 QFJ  Var_05  H7   CAD  NAB  CAA    61.64  30.0  3
 QFJ  Var_06  H1   CAA  NAB  CAC  -179.28  30.0  3
 QFJ  Var_07  H16  CAK  CAI  CAH   175.28  30.0  3
 QFJ  Var_08  H12  CAF  SAG  CAH  -129.47  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
 QFJ  plan-1  CAH  0.020
 QFJ  plan-1  CAI  0.020
 QFJ  plan-1  OAJ  0.020
 QFJ  plan-1  SAG  0.020

