# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 14:31:06 2020
#   Inital geometry file: a 49 line input string
#   Ligand name: N,N,N-trimethyl-2-sulfanylethanaminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[N+](C)(C)CCS
#
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
 ETM  ETM  N,N,N-trimethyl-2-sulfanylethanaminium  ligand  21  7  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ETM
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
 ETM  SD   S  S2    0  -0.215   2.6903  -0.3743   0.1837
 ETM  C1   C  CH2   0  -0.601   1.1051   0.5187   0.0466
 ETM  C2   C  CH2   0  -0.302   0.0165  -0.5377   0.0482
 ETM  N1   N  NT    1  -0.383  -1.3853   0.0081   0.0240
 ETM  C3   C  CH3   0  -0.553  -1.6091   0.8546  -1.1805
 ETM  C4   C  CH3   0  -0.551  -1.6750   0.7992   1.2529
 ETM  C5   C  CH3   0  -0.548  -2.3171  -1.1543  -0.0267
 ETM  HSD  H  HSH1  0   0.242   3.4711   0.6453  -0.1861
 ETM  H11  H  HCH2  0   0.300   1.1076   1.0864  -0.8815
 ETM  H12  H  HCH2  0   0.297   1.0099   1.2071   0.8839
 ETM  H21  H  HCH2  0   0.312   0.0828  -1.1623   0.9396
 ETM  H22  H  HCH2  0   0.315   0.1139  -1.1821  -0.8252
 ETM  H31  H  HCH3  0   0.296  -0.9995   1.7515  -1.1225
 ETM  H32  H  HCH3  0   0.299  -1.3507   0.2863  -2.0701
 ETM  H33  H  HCH3  0   0.301  -2.6573   1.1370  -1.2197
 ETM  H41  H  HCH3  0   0.300  -2.7177   1.1034   1.2346
 ETM  H42  H  HCH3  0   0.298  -1.4903   0.1805   2.1270
 ETM  H43  H  HCH3  0   0.296  -1.0454   1.6826   1.2816
 ETM  H51  H  HCH3  0   0.299  -2.1230  -1.7296  -0.9277
 ETM  H52  H  HCH3  0   0.299  -2.1585  -1.7775   0.8492
 ETM  H53  H  HCH3  0   0.297  -3.3391  -0.7860  -0.0367

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
 ETM  SD  C1   single  1.825  0.020  1.825
 ETM  SD  HSD  single  1.200  0.020  1.300
 ETM  C1  C2   single  1.517  0.020  1.517
 ETM  C1  H11  single  0.970  0.020  1.090
 ETM  C1  H12  single  0.970  0.020  1.090
 ETM  C2  N1   single  1.504  0.020  1.504
 ETM  C2  H21  single  0.970  0.020  1.090
 ETM  C2  H22  single  0.970  0.020  1.090
 ETM  N1  C3   single  1.489  0.020  1.489
 ETM  N1  C4   single  1.490  0.020  1.490
 ETM  N1  C5   single  1.491  0.020  1.491
 ETM  C3  H31  single  0.970  0.020  1.090
 ETM  C3  H32  single  0.970  0.020  1.090
 ETM  C3  H33  single  0.970  0.020  1.090
 ETM  C4  H41  single  0.970  0.020  1.090
 ETM  C4  H42  single  0.970  0.020  1.090
 ETM  C4  H43  single  0.970  0.020  1.090
 ETM  C5  H51  single  0.970  0.020  1.090
 ETM  C5  H52  single  0.970  0.020  1.090
 ETM  C5  H53  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
 ETM  HSD  SD  C1    96.51  3.000
 ETM  H12  C1  H11  109.06  3.000
 ETM  H12  C1  C2   112.14  3.000
 ETM  H11  C1  C2   111.46  3.000
 ETM  H12  C1  SD   109.14  3.000
 ETM  H11  C1  SD   108.51  3.000
 ETM  C2   C1  SD   106.41  3.000
 ETM  H22  C2  H21  108.12  3.000
 ETM  H22  C2  N1   106.55  3.000
 ETM  H21  C2  N1   106.12  3.000
 ETM  H22  C2  C1   110.29  3.000
 ETM  H21  C2  C1   110.86  3.000
 ETM  N1   C2  C1   114.58  3.000
 ETM  C5   N1  C4   108.69  3.000
 ETM  C5   N1  C3   108.78  3.000
 ETM  C4   N1  C3   109.64  3.000
 ETM  C5   N1  C2   107.46  3.000
 ETM  C4   N1  C2   111.13  3.000
 ETM  C3   N1  C2   111.06  3.000
 ETM  H33  C3  H32  109.62  3.000
 ETM  H33  C3  H31  109.20  3.000
 ETM  H32  C3  H31  110.01  3.000
 ETM  H33  C3  N1   108.78  3.000
 ETM  H32  C3  N1   109.21  3.000
 ETM  H31  C3  N1   110.00  3.000
 ETM  H43  C4  H42  110.10  3.000
 ETM  H43  C4  H41  109.23  3.000
 ETM  H42  C4  H41  109.64  3.000
 ETM  H43  C4  N1   109.95  3.000
 ETM  H42  C4  N1   109.15  3.000
 ETM  H41  C4  N1   108.75  3.000
 ETM  H53  C5  H52  109.83  3.000
 ETM  H53  C5  H51  109.87  3.000
 ETM  H52  C5  H51  109.80  3.000
 ETM  H53  C5  N1   108.91  3.000
 ETM  H52  C5  N1   109.18  3.000
 ETM  H51  C5  N1   109.23  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
 ETM  Var_01  N1   C2  C1  SD   176.53  30.0  3
 ETM  Var_02  C3   N1  C2  C1    58.90  30.0  3
 ETM  Var_03  H31  C3  N1  C2   -66.68  30.0  3
 ETM  Var_04  H41  C4  N1  C2  -175.31  30.0  3
 ETM  Var_05  H51  C5  N1  C2   -60.46  30.0  3

