# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 10:26:32 2022
#   Inital geometry file: a 74 line input string
#   Ligand name: 2-(butanoylsulfanyl)-N,N,N-trimethylethanaminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC(=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
 BCH  BCH  2-(butanoylsulfanyl)-N,N,N-trimethylethanaminium  ligand  32  12  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_BCH
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
 BCH  C21   C  CH3   0  -0.666   5.7642  -0.1752  -0.0522
 BCH  C20   C  CH2   0  -0.425   4.4452   0.5848  -0.0285
 BCH  C19   C  CH2   0  -0.530   3.2631  -0.3742  -0.0330
 BCH  C18   C  C     0   0.263   1.9198   0.3031  -0.0173
 BCH  O12   O  O     0  -0.375   1.7356   1.4896   0.0034
 BCH  S17   S  S2    0   0.029   0.5729  -0.8643  -0.0318
 BCH  C16   C  CH2   0  -0.603  -0.8436   0.2707  -0.0131
 BCH  C15   C  CH2   0  -0.310  -2.0868  -0.6012  -0.0093
 BCH  N14   N  NT    1  -0.384  -3.3791   0.1684  -0.0051
 BCH  C13   C  CH3   0  -0.555  -3.5020   1.0187  -1.2216
 BCH  C22   C  CH3   0  -0.548  -4.4906  -0.8268  -0.0041
 BCH  C11   C  CH3   0  -0.555  -3.4956   1.0142   1.2152
 BCH  H211  H  HCH3  0   0.235   6.6124   0.5090  -0.0452
 BCH  H212  H  HCH3  0   0.222   5.8595  -0.8304   0.8157
 BCH  H213  H  HCH3  0   0.223   5.8467  -0.7967  -0.9457
 BCH  H201  H  HCH2  0   0.233   4.4016   1.2209   0.8579
 BCH  H202  H  HCH2  0   0.233   4.3864   1.2485  -0.8934
 BCH  H191  H  HCH2  0   0.281   3.3014  -1.0269  -0.9113
 BCH  H192  H  HCH2  0   0.281   3.3109  -1.0450   0.8313
 BCH  H161  H  HCH2  0   0.309  -0.7789   0.8934   0.8774
 BCH  H162  H  HCH2  0   0.309  -0.7909   0.9045  -0.8966
 BCH  H151  H  HCH2  0   0.318  -2.1133  -1.2383  -0.8934
 BCH  H152  H  HCH2  0   0.318  -2.1070  -1.2390   0.8742
 BCH  H131  H  HCH3  0   0.299  -3.3678   0.3988  -2.1042
 BCH  H132  H  HCH3  0   0.302  -4.4924   1.4651  -1.2354
 BCH  H133  H  HCH3  0   0.298  -2.7577   1.8085  -1.2036
 BCH  H221  H  HCH3  0   0.300  -4.4107  -1.4497   0.8823
 BCH  H222  H  HCH3  0   0.298  -5.4377  -0.2950   0.0030
 BCH  H223  H  HCH3  0   0.300  -4.4199  -1.4414  -0.8972
 BCH  H111  H  HCH3  0   0.298  -2.7475   1.8006   1.1991
 BCH  H112  H  HCH3  0   0.302  -4.4841   1.4650   1.2329
 BCH  H113  H  HCH3  0   0.299  -3.3626   0.3898   2.0948

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
 BCH  C21  C20   single  1.523  0.020  1.523
 BCH  C21  H211  single  0.970  0.020  1.090
 BCH  C21  H212  single  0.970  0.020  1.090
 BCH  C21  H213  single  0.970  0.020  1.090
 BCH  C20  C19   single  1.522  0.020  1.522
 BCH  C20  H201  single  0.970  0.020  1.090
 BCH  C20  H202  single  0.970  0.020  1.090
 BCH  C19  C18   single  1.505  0.020  1.505
 BCH  C19  H191  single  0.970  0.020  1.090
 BCH  C19  H192  single  0.970  0.020  1.090
 BCH  C18  O12   double  1.201  0.020  1.201
 BCH  C18  S17   single  1.782  0.020  1.782
 BCH  S17  C16   single  1.815  0.020  1.815
 BCH  C16  C15   single  1.518  0.020  1.518
 BCH  C16  H161  single  0.970  0.020  1.090
 BCH  C16  H162  single  0.970  0.020  1.090
 BCH  C15  N14   single  1.504  0.020  1.504
 BCH  C15  H151  single  0.970  0.020  1.090
 BCH  C15  H152  single  0.970  0.020  1.090
 BCH  N14  C13   single  1.489  0.020  1.489
 BCH  N14  C22   single  1.492  0.020  1.492
 BCH  N14  C11   single  1.489  0.020  1.489
 BCH  C13  H131  single  0.970  0.020  1.090
 BCH  C13  H132  single  0.970  0.020  1.090
 BCH  C13  H133  single  0.970  0.020  1.090
 BCH  C22  H221  single  0.970  0.020  1.090
 BCH  C22  H222  single  0.970  0.020  1.090
 BCH  C22  H223  single  0.970  0.020  1.090
 BCH  C11  H111  single  0.970  0.020  1.090
 BCH  C11  H112  single  0.970  0.020  1.090
 BCH  C11  H113  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
 BCH  H213  C21  H212  107.61  3.000
 BCH  H213  C21  H211  107.69  3.000
 BCH  H212  C21  H211  107.69  3.000
 BCH  H213  C21  C20   111.25  3.000
 BCH  H212  C21  C20   111.27  3.000
 BCH  H211  C21  C20   111.14  3.000
 BCH  H202  C20  H201  106.67  3.000
 BCH  H202  C20  C19   109.80  3.000
 BCH  H201  C20  C19   109.78  3.000
 BCH  H202  C20  C21   109.74  3.000
 BCH  H201  C20  C21   109.76  3.000
 BCH  C19   C20  C21   110.99  3.000
 BCH  H192  C19  H191  105.45  3.000
 BCH  H192  C19  C18   107.85  3.000
 BCH  H191  C19  C18   107.94  3.000
 BCH  H192  C19  C20   110.47  3.000
 BCH  H191  C19  C20   110.54  3.000
 BCH  C18   C19  C20   114.19  3.000
 BCH  S17   C18  O12   122.10  3.000
 BCH  S17   C18  C19   112.32  3.000
 BCH  O12   C18  C19   125.58  3.000
 BCH  C16   S17  C18   100.37  3.000
 BCH  H162  C16  H161  109.15  3.000
 BCH  H162  C16  C15   112.08  3.000
 BCH  H161  C16  C15   112.03  3.000
 BCH  H162  C16  S17   108.53  3.000
 BCH  H161  C16  S17   108.65  3.000
 BCH  C15   C16  S17   106.25  3.000
 BCH  H152  C15  H151  108.36  3.000
 BCH  H152  C15  N14   106.33  3.000
 BCH  H151  C15  N14   106.29  3.000
 BCH  H152  C15  C16   110.68  3.000
 BCH  H151  C15  C16   110.70  3.000
 BCH  N14   C15  C16   114.18  3.000
 BCH  C11   N14  C22   108.66  3.000
 BCH  C11   N14  C13   109.79  3.000
 BCH  C22   N14  C13   108.66  3.000
 BCH  C11   N14  C15   111.11  3.000
 BCH  C22   N14  C15   107.38  3.000
 BCH  C13   N14  C15   111.14  3.000
 BCH  H133  C13  H132  109.05  3.000
 BCH  H133  C13  H131  110.11  3.000
 BCH  H132  C13  H131  109.67  3.000
 BCH  H133  C13  N14   110.20  3.000
 BCH  H132  C13  N14   108.67  3.000
 BCH  H131  C13  N14   109.12  3.000
 BCH  H223  C22  H222  109.82  3.000
 BCH  H223  C22  H221  109.97  3.000
 BCH  H222  C22  H221  109.85  3.000
 BCH  H223  C22  N14   109.17  3.000
 BCH  H222  C22  N14   108.84  3.000
 BCH  H221  C22  N14   109.16  3.000
 BCH  H113  C11  H112  109.66  3.000
 BCH  H113  C11  H111  110.12  3.000
 BCH  H112  C11  H111  109.06  3.000
 BCH  H113  C11  N14   109.10  3.000
 BCH  H112  C11  N14   108.67  3.000
 BCH  H111  C11  N14   110.20  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
 BCH  Var_01  C18   C19  C20  C21  -179.71  30.0  3
 BCH  Var_02  O12   C18  C19  C20    -0.33  30.0  3
 BCH  Var_03  C15   C16  S17  C18  -179.44  30.0  3
 BCH  Var_04  N14   C15  C16  S17  -179.54  30.0  3
 BCH  Var_05  C13   N14  C15  C16    61.19  30.0  3
 BCH  Var_06  H211  C21  C20  C19  -179.79  30.0  3
 BCH  Var_07  H131  C13  N14  C15    53.97  30.0  3
 BCH  Var_08  H221  C22  N14  C15    59.88  30.0  3
 BCH  Var_09  H111  C11  N14  C15    66.73  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
 BCH  plan-1  C19  0.020
 BCH  plan-1  C18  0.020
 BCH  plan-1  O12  0.020
 BCH  plan-1  S17  0.020

