# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 19:17:05 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: N,N,N-trimethyl-3-sulfopropan-1-aminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[N+](C)(C)CCC[S](O)(=O)=O
#
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
 NSB  NSB  N,N,N-trimethyl-3-sulfopropan-1-aminium  ligand  26  11  .  2021-08-15  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NSB
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
 NSB  O50   O  OS    -1  -0.762   3.4144  -0.0107  -1.2033
 NSB  S8    S  S      0   1.407   2.4049  -0.0148  -0.1277
 NSB  O46   O  OS     0  -0.766   2.4136  -1.2533   0.6758
 NSB  O48   O  OS     0  -0.767   2.4265   1.2092   0.6975
 NSB  C6    C  CH2    0  -0.634   0.8130   0.0005  -0.9755
 NSB  C4    C  CH2    0  -0.484  -0.3537   0.0005   0.0014
 NSB  C2    C  CH2    0  -0.305  -1.6505  -0.0113  -0.7861
 NSB  N1    N  NT     1  -0.385  -2.9058  -0.0157   0.0469
 NSB  C20   C  CH3    0  -0.551  -2.9848   1.2044   0.8960
 NSB  C18   C  CH3    0  -0.551  -2.9692  -1.2295   0.9062
 NSB  C16   C  CH3    0  -0.546  -4.0704  -0.0272  -0.8832
 NSB  H61   H  HCH2   0   0.271   0.7829  -0.8786  -1.6227
 NSB  H62   H  HCH2   0   0.272   0.7927   0.8868  -1.6131
 NSB  H41   H  HCH2   0   0.266  -0.2871   0.8850   0.6359
 NSB  H42   H  HCH2   0   0.265  -0.2782  -0.8776   0.6437
 NSB  H21   H  HCH2   0   0.302  -1.7051  -0.8972  -1.4196
 NSB  H22   H  HCH2   0   0.302  -1.7171   0.8674  -1.4288
 NSB  H201  H  HCH3   0   0.296  -2.1943   1.1920   1.6393
 NSB  H202  H  HCH3   0   0.295  -2.8876   2.0837   0.2644
 NSB  H203  H  HCH3   0   0.297  -3.9483   1.2191   1.3984
 NSB  H181  H  HCH3   0   0.297  -3.9298  -1.2486   1.4142
 NSB  H182  H  HCH3   0   0.295  -2.8682  -2.1130   0.2812
 NSB  H183  H  HCH3   0   0.296  -2.1743  -1.2039   1.6443
 NSB  H161  H  HCH3   0   0.296  -4.0420   0.8666  -1.5000
 NSB  H162  H  HCH3   0   0.296  -4.0174  -0.9127  -1.5105
 NSB  H163  H  HCH3   0   0.294  -4.9877  -0.0429  -0.3013

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
 NSB  O50  S8    deloc   1.475  0.020  1.475
 NSB  S8   O46   deloc   1.476  0.020  1.476
 NSB  S8   O48   deloc   1.476  0.020  1.476
 NSB  S8   C6    single  1.804  0.020  1.804
 NSB  C6   C4    single  1.522  0.020  1.522
 NSB  C6   H61   single  0.970  0.020  1.090
 NSB  C6   H62   single  0.970  0.020  1.090
 NSB  C4   C2    single  1.517  0.020  1.517
 NSB  C4   H41   single  0.970  0.020  1.090
 NSB  C4   H42   single  0.970  0.020  1.090
 NSB  C2   N1    single  1.507  0.020  1.507
 NSB  C2   H21   single  0.970  0.020  1.090
 NSB  C2   H22   single  0.970  0.020  1.090
 NSB  N1   C20   single  1.489  0.020  1.489
 NSB  N1   C18   single  1.488  0.020  1.488
 NSB  N1   C16   single  1.490  0.020  1.490
 NSB  C20  H201  single  0.970  0.020  1.090
 NSB  C20  H202  single  0.970  0.020  1.090
 NSB  C20  H203  single  0.970  0.020  1.090
 NSB  C18  H181  single  0.970  0.020  1.090
 NSB  C18  H182  single  0.970  0.020  1.090
 NSB  C18  H183  single  0.970  0.020  1.090
 NSB  C16  H161  single  0.970  0.020  1.090
 NSB  C16  H162  single  0.970  0.020  1.090
 NSB  C16  H163  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
 NSB  C6    S8   O48   105.58  3.000
 NSB  C6    S8   O46   105.55  3.000
 NSB  O48   S8   O46   113.03  3.000
 NSB  C6    S8   O50   105.15  3.000
 NSB  O48   S8   O50   113.28  3.000
 NSB  O46   S8   O50   113.27  3.000
 NSB  H62   C6   H61   107.87  3.000
 NSB  H62   C6   C4    111.14  3.000
 NSB  H61   C6   C4    111.06  3.000
 NSB  H62   C6   S8    107.32  3.000
 NSB  H61   C6   S8    107.22  3.000
 NSB  C4    C6   S8    112.02  3.000
 NSB  H42   C4   H41   107.83  3.000
 NSB  H42   C4   C2    111.01  3.000
 NSB  H41   C4   C2    111.13  3.000
 NSB  H42   C4   C6    108.97  3.000
 NSB  H41   C4   C6    109.07  3.000
 NSB  C2    C4   C6    108.79  3.000
 NSB  H22   C2   H21   108.00  3.000
 NSB  H22   C2   N1    106.10  3.000
 NSB  H21   C2   N1    106.09  3.000
 NSB  H22   C2   C4    110.60  3.000
 NSB  H21   C2   C4    110.53  3.000
 NSB  N1    C2   C4    115.16  3.000
 NSB  C16   N1   C18   108.70  3.000
 NSB  C16   N1   C20   108.71  3.000
 NSB  C18   N1   C20   109.69  3.000
 NSB  C16   N1   C2    107.82  3.000
 NSB  C18   N1   C2    110.92  3.000
 NSB  C20   N1   C2    110.93  3.000
 NSB  H203  C20  H202  109.69  3.000
 NSB  H203  C20  H201  109.23  3.000
 NSB  H202  C20  H201  110.00  3.000
 NSB  H203  C20  N1    108.77  3.000
 NSB  H202  C20  N1    109.08  3.000
 NSB  H201  C20  N1    110.04  3.000
 NSB  H183  C18  H182  110.01  3.000
 NSB  H183  C18  H181  109.26  3.000
 NSB  H182  C18  H181  109.67  3.000
 NSB  H183  C18  N1    110.01  3.000
 NSB  H182  C18  N1    109.08  3.000
 NSB  H181  C18  N1    108.78  3.000
 NSB  H163  C16  H162  109.79  3.000
 NSB  H163  C16  H161  109.76  3.000
 NSB  H162  C16  H161  109.97  3.000
 NSB  H163  C16  N1    109.00  3.000
 NSB  H162  C16  N1    109.18  3.000
 NSB  H161  C16  N1    109.12  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
 NSB  Var_01  C4    C6   S8  O50  -179.90  30.0  3
 NSB  Var_02  C2    C4   C6  S8   -179.01  30.0  3
 NSB  Var_03  N1    C2   C4  C6    179.88  30.0  3
 NSB  Var_04  C20   N1   C2  C4     61.07  30.0  3
 NSB  Var_05  H201  C20  N1  C2    -66.45  30.0  3
 NSB  Var_06  H181  C18  N1  C2   -174.32  30.0  3
 NSB  Var_07  H161  C16  N1  C2    -60.83  30.0  3

