# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 06:04:27 2020
#   Inital geometry file: a 89 line input string
#   Ligand name: 3-[benzyl(dimethyl)ammonio]propane-1-sulfonate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[N+](C)(CCC[S]([O-])(=O)=O)Cc1ccccc1
#
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
 DMX  DMX  3-[benzyl(dimethyl)ammonio]propane-1-sulfonate  ligand  36  17  .  2021-08-08  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DMX
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
 DMX  C1    C  CR16   0  -0.093   5.9623   0.0096   0.5233
 DMX  C2    C  CR16   0  -0.351   5.3154   1.2060   0.2426
 DMX  C3    C  CR16   0  -0.186   4.0300   1.1942  -0.2789
 DMX  C4    C  CR6    0  -0.053   3.3736  -0.0118  -0.5160
 DMX  C5    C  CR16   0  -0.202   4.0390  -1.2072  -0.2517
 DMX  C6    C  CR16   0  -0.349   5.3245  -1.1976   0.2698
 DMX  C7    C  CH2    0  -0.373   1.9961  -0.0222  -1.1040
 DMX  N8    N  NT     1  -0.367   0.8628  -0.0197  -0.0925
 DMX  C9    C  CH2    0  -0.305  -0.4124  -0.0095  -0.8985
 DMX  C10   C  CH2    0  -0.632  -2.8754   0.0001  -1.0622
 DMX  S11   S  S      0   1.370  -4.4597   0.0280  -0.1998
 DMX  C12   C  CH3    0  -0.591   0.9434   1.1879   0.7713
 DMX  C13   C  CH3    0  -0.573   0.9308  -1.2360   0.7600
 DMX  O14   O  OS    -1  -0.793  -4.4847  -1.1968   0.6238
 DMX  O15   O  OS     0  -0.782  -4.4496   1.2656   0.6045
 DMX  O16   O  OS     0  -0.737  -5.4773   0.0336  -1.2673
 DMX  C17   C  CH2    0  -0.529  -1.7003  -0.0099  -0.0951
 DMX  H1    H  HCR6   0   0.271   6.9655   0.0180   0.9292
 DMX  H2    H  HCR6   0   0.208   5.8130   2.1495   0.4236
 DMX  H3    H  HCR6   0   0.303   3.5386   2.1314  -0.5108
 DMX  H5    H  HCR6   0   0.292   3.5548  -2.1530  -0.4629
 DMX  H6    H  HCR6   0   0.254   5.8291  -2.1330   0.4716
 DMX  H71   H  HCH2   0   0.326   1.8451  -0.9080  -1.7210
 DMX  H72   H  HCH2   0   0.329   1.8384   0.8539  -1.7329
 DMX  H91   H  HCH2   0   0.306  -0.3632   0.8771  -1.5318
 DMX  H92   H  HCH2   0   0.320  -0.3696  -0.8878  -1.5438
 DMX  H101  H  HCH2   0   0.262  -2.8446   0.8792  -1.7094
 DMX  H102  H  HCH2   0   0.335  -2.8677  -0.8862  -1.7001
 DMX  H121  H  HCH3   0   0.284   1.8818   1.1766   1.3175
 DMX  H122  H  HCH3   0   0.321   0.8865   2.0795   0.1519
 DMX  H123  H  HCH3   0   0.288   0.1255   1.1790   1.4840
 DMX  H131  H  HCH3   0   0.262   0.1187  -1.2210   1.4792
 DMX  H132  H  HCH3   0   0.322   0.8553  -2.1206   0.1324
 DMX  H133  H  HCH3   0   0.326   1.8736  -1.2438   1.2985
 DMX  H171  H  HCH2   0   0.248  -1.7708  -0.8947   0.5382
 DMX  H172  H  HCH2   0   0.287  -1.7644   0.8689   0.5472

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
 DMX  C1   C2    aromatic  1.389  0.020  1.389
 DMX  C1   C6    aromatic  1.389  0.020  1.389
 DMX  C1   H1    single    0.930  0.020  1.080
 DMX  C2   C3    aromatic  1.387  0.020  1.387
 DMX  C2   H2    single    0.930  0.020  1.080
 DMX  C3   C4    aromatic  1.393  0.020  1.393
 DMX  C3   H3    single    0.930  0.020  1.080
 DMX  C4   C5    aromatic  1.393  0.020  1.393
 DMX  C4   C7    single    1.498  0.020  1.498
 DMX  C5   C6    aromatic  1.387  0.020  1.387
 DMX  C5   H5    single    0.930  0.020  1.080
 DMX  C6   H6    single    0.930  0.020  1.080
 DMX  C7   N8    single    1.519  0.020  1.519
 DMX  C7   H71   single    0.970  0.020  1.090
 DMX  C7   H72   single    0.970  0.020  1.090
 DMX  N8   C9    single    1.509  0.020  1.509
 DMX  N8   C12   single    1.487  0.020  1.487
 DMX  N8   C13   single    1.487  0.020  1.487
 DMX  C9   C17   single    1.518  0.020  1.518
 DMX  C9   H91   single    0.970  0.020  1.090
 DMX  C9   H92   single    0.970  0.020  1.090
 DMX  C10  S11   single    1.804  0.020  1.804
 DMX  C10  C17   single    1.522  0.020  1.522
 DMX  C10  H101  single    0.970  0.020  1.090
 DMX  C10  H102  single    0.970  0.020  1.090
 DMX  S11  O14   deloc     1.476  0.020  1.476
 DMX  S11  O15   deloc     1.476  0.020  1.476
 DMX  S11  O16   deloc     1.475  0.020  1.475
 DMX  C12  H121  single    0.970  0.020  1.090
 DMX  C12  H122  single    0.970  0.020  1.090
 DMX  C12  H123  single    0.970  0.020  1.090
 DMX  C13  H131  single    0.970  0.020  1.090
 DMX  C13  H132  single    0.970  0.020  1.090
 DMX  C13  H133  single    0.970  0.020  1.090
 DMX  C17  H171  single    0.970  0.020  1.090
 DMX  C17  H172  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
 DMX  H1    C1   C6    120.06  3.000
 DMX  H1    C1   C2    120.06  3.000
 DMX  C6    C1   C2    119.87  3.000
 DMX  H2    C2   C3    119.77  3.000
 DMX  H2    C2   C1    120.21  3.000
 DMX  C3    C2   C1    120.02  3.000
 DMX  H3    C3   C4    119.91  3.000
 DMX  H3    C3   C2    119.57  3.000
 DMX  C4    C3   C2    120.52  3.000
 DMX  C7    C4   C5    120.51  3.000
 DMX  C7    C4   C3    120.40  3.000
 DMX  C5    C4   C3    119.03  3.000
 DMX  H5    C5   C6    119.57  3.000
 DMX  H5    C5   C4    119.91  3.000
 DMX  C6    C5   C4    120.52  3.000
 DMX  H6    C6   C5    119.76  3.000
 DMX  H6    C6   C1    120.22  3.000
 DMX  C5    C6   C1    120.02  3.000
 DMX  H72   C7   H71   107.86  3.000
 DMX  H72   C7   N8    105.96  3.000
 DMX  H71   C7   N8    105.96  3.000
 DMX  H72   C7   C4    110.73  3.000
 DMX  H71   C7   C4    110.81  3.000
 DMX  N8    C7   C4    115.13  3.000
 DMX  C13   N8   C12   109.20  3.000
 DMX  C13   N8   C9    110.52  3.000
 DMX  C12   N8   C9    110.53  3.000
 DMX  C13   N8   C7    110.27  3.000
 DMX  C12   N8   C7    110.35  3.000
 DMX  C9    N8   C7    105.95  3.000
 DMX  H92   C9   H91   108.02  3.000
 DMX  H92   C9   C17   110.26  3.000
 DMX  H91   C9   C17   110.23  3.000
 DMX  H92   C9   N8    106.11  3.000
 DMX  H91   C9   N8    106.12  3.000
 DMX  C17   C9   N8    115.74  3.000
 DMX  H102  C10  H101  107.88  3.000
 DMX  H102  C10  C17   111.13  3.000
 DMX  H101  C10  C17   111.11  3.000
 DMX  H102  C10  S11   107.33  3.000
 DMX  H101  C10  S11   107.19  3.000
 DMX  C17   C10  S11   111.99  3.000
 DMX  O16   S11  O15   113.32  3.000
 DMX  O16   S11  O14   113.28  3.000
 DMX  O15   S11  O14   113.06  3.000
 DMX  O16   S11  C10   105.07  3.000
 DMX  O15   S11  C10   105.51  3.000
 DMX  O14   S11  C10   105.59  3.000
 DMX  H123  C12  H122  109.97  3.000
 DMX  H123  C12  H121  108.73  3.000
 DMX  H122  C12  H121  109.90  3.000
 DMX  H123  C12  N8    109.52  3.000
 DMX  H122  C12  N8    109.40  3.000
 DMX  H121  C12  N8    109.30  3.000
 DMX  H133  C13  H132  109.92  3.000
 DMX  H133  C13  H131  108.74  3.000
 DMX  H132  C13  H131  110.00  3.000
 DMX  H133  C13  N8    109.26  3.000
 DMX  H132  C13  N8    109.36  3.000
 DMX  H131  C13  N8    109.55  3.000
 DMX  H172  C17  H171  107.94  3.000
 DMX  H172  C17  C10   108.88  3.000
 DMX  H171  C17  C10   108.93  3.000
 DMX  H172  C17  C9    111.19  3.000
 DMX  H171  C17  C9    111.25  3.000
 DMX  C10   C17  C9    108.59  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
 DMX  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 DMX  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 DMX  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 DMX  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 DMX  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 DMX  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 DMX  CONST_07  C7    C4   C3   C2    180.00   0.0  0
 DMX  CONST_08  C7    C4   C5   C6    180.00   0.0  0
 DMX  CONST_09  H3    C3   C2   C1    180.00   0.0  0
 DMX  CONST_10  H5    C5   C6   C1    180.00   0.0  0
 DMX  CONST_11  H6    C6   C1   C2    180.00   0.0  0
 DMX  CONST_12  H1    C1   C2   C3    180.00   0.0  0
 DMX  CONST_13  H2    C2   C3   C4    180.00   0.0  0
 DMX  Var_01    N8    C7   C4   C3    -91.60  30.0  2
 DMX  Var_02    C9    N8   C7   C4    179.14  30.0  3
 DMX  Var_03    C17   C9   N8   C7    179.81  30.0  3
 DMX  Var_04    C10   C17  C9   N8   -179.97  30.0  3
 DMX  Var_05    S11   C10  C17  C9   -179.06  30.0  1
 DMX  Var_06    C17   C10  S11  O14   -59.93  30.0  3
 DMX  Var_07    H121  C12  N8   C7    -61.31  30.0  3
 DMX  Var_08    H131  C13  N8   C7    179.85  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
 DMX  plan-1  C1  0.020
 DMX  plan-1  C2  0.020
 DMX  plan-1  C3  0.020
 DMX  plan-1  C4  0.020
 DMX  plan-1  C5  0.020
 DMX  plan-1  C6  0.020
 DMX  plan-1  C7  0.020
 DMX  plan-1  H1  0.020
 DMX  plan-1  H2  0.020
 DMX  plan-1  H3  0.020
 DMX  plan-1  H5  0.020
 DMX  plan-1  H6  0.020

