# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 01:03:13 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: 3-[ethyl(dimethyl)ammonio]propane-1-sulfonate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[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
 NDS  NDS  3-[ethyl(dimethyl)ammonio]propane-1-sulfonate  ligand  29  12  .  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_NDS
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
 NDS  O3   O  OS    -1  -0.767  -2.8862  -0.6617  -1.1894
 NDS  S1   S  S      0   1.406  -2.8253   0.1650   0.0324
 NDS  O1   O  OS     0  -0.766  -2.8453  -0.6356   1.2728
 NDS  O2   O  OS     0  -0.761  -3.8019   1.2703   0.0369
 NDS  C4   C  CH2    0  -0.633  -1.2086   0.9643  -0.0009
 NDS  C3   C  CH2    0  -0.488  -0.0727  -0.0479  -0.0015
 NDS  C2   C  CH2    0  -0.303   1.2485   0.7007   0.0005
 NDS  N1   N  NT     1  -0.389   2.4882  -0.1590   0.0044
 NDS  C1   C  CH3    0  -0.559   2.5070  -1.0333   1.2081
 NDS  C7   C  CH3    0  -0.559   2.5375  -0.9999  -1.2217
 NDS  C5   C  CH2    0  -0.319   3.6644   0.7904   0.0325
 NDS  C6   C  CH3    0  -0.706   5.0296   0.1403   0.0061
 NDS  H41  H  HCH2   0   0.271  -1.1530   1.6160   0.8736
 NDS  H42  H  HCH2   0   0.272  -1.1757   1.5953  -0.8915
 NDS  H31  H  HCH2   0   0.265  -0.1653  -0.6849  -0.8818
 NDS  H32  H  HCH2   0   0.265  -0.1651  -0.6825   0.8801
 NDS  H21  H  HCH2   0   0.301   1.3201   1.3373   0.8830
 NDS  H22  H  HCH2   0   0.302   1.3254   1.3381  -0.8812
 NDS  H11  H  HCH3   0   0.294   2.4571  -0.4133   2.0999
 NDS  H12  H  HCH3   0   0.298   1.6599  -1.7103   1.1789
 NDS  H13  H  HCH3   0   0.299   3.4204  -1.6193   1.2160
 NDS  H71  H  HCH3   0   0.300   3.4412  -1.6010  -1.2124
 NDS  H72  H  HCH3   0   0.298   1.6786  -1.6625  -1.2422
 NDS  H73  H  HCH3   0   0.294   2.5306  -0.3556  -2.0976
 NDS  H51  H  HCH2   0   0.299   3.5458   1.3911   0.9336
 NDS  H52  H  HCH2   0   0.299   3.5405   1.4474  -0.8272
 NDS  H61  H  HCH3   0   0.277   5.7644   0.9423   0.0620
 NDS  H62  H  HCH3   0   0.255   5.2062  -0.5169   0.8555
 NDS  H63  H  HCH3   0   0.255   5.2210  -0.4091  -0.9136

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
 NDS  O3  S1   deloc   1.476  0.020  1.476
 NDS  S1  O1   deloc   1.476  0.020  1.476
 NDS  S1  O2   deloc   1.475  0.020  1.475
 NDS  S1  C4   single  1.804  0.020  1.804
 NDS  C4  C3   single  1.521  0.020  1.521
 NDS  C4  H41  single  0.970  0.020  1.090
 NDS  C4  H42  single  0.970  0.020  1.090
 NDS  C3  C2   single  1.519  0.020  1.519
 NDS  C3  H31  single  0.970  0.020  1.090
 NDS  C3  H32  single  0.970  0.020  1.090
 NDS  C2  N1   single  1.509  0.020  1.509
 NDS  C2  H21  single  0.970  0.020  1.090
 NDS  C2  H22  single  0.970  0.020  1.090
 NDS  N1  C1   single  1.488  0.020  1.488
 NDS  N1  C7   single  1.488  0.020  1.488
 NDS  N1  C5   single  1.512  0.020  1.512
 NDS  C1  H11  single  0.970  0.020  1.090
 NDS  C1  H12  single  0.970  0.020  1.090
 NDS  C1  H13  single  0.970  0.020  1.090
 NDS  C7  H71  single  0.970  0.020  1.090
 NDS  C7  H72  single  0.970  0.020  1.090
 NDS  C7  H73  single  0.970  0.020  1.090
 NDS  C5  C6   single  1.512  0.020  1.512
 NDS  C5  H51  single  0.970  0.020  1.090
 NDS  C5  H52  single  0.970  0.020  1.090
 NDS  C6  H61  single  0.970  0.020  1.090
 NDS  C6  H62  single  0.970  0.020  1.090
 NDS  C6  H63  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
 NDS  C4   S1  O2   105.15  3.000
 NDS  C4   S1  O1   105.54  3.000
 NDS  O2   S1  O1   113.25  3.000
 NDS  C4   S1  O3   105.65  3.000
 NDS  O2   S1  O3   113.26  3.000
 NDS  O1   S1  O3   113.02  3.000
 NDS  H42  C4  H41  107.86  3.000
 NDS  H42  C4  C3   111.20  3.000
 NDS  H41  C4  C3   111.06  3.000
 NDS  H42  C4  S1   107.34  3.000
 NDS  H41  C4  S1   107.18  3.000
 NDS  C3   C4  S1   111.99  3.000
 NDS  H32  C3  H31  107.79  3.000
 NDS  H32  C3  C2   111.08  3.000
 NDS  H31  C3  C2   111.28  3.000
 NDS  H32  C3  C4   108.88  3.000
 NDS  H31  C3  C4   109.00  3.000
 NDS  C2   C3  C4   108.76  3.000
 NDS  H22  C2  H21  107.96  3.000
 NDS  H22  C2  N1   106.09  3.000
 NDS  H21  C2  N1   106.06  3.000
 NDS  H22  C2  C3   110.39  3.000
 NDS  H21  C2  C3   110.24  3.000
 NDS  N1   C2  C3   115.72  3.000
 NDS  C5   N1  C7   110.15  3.000
 NDS  C5   N1  C1   110.12  3.000
 NDS  C7   N1  C1   109.53  3.000
 NDS  C5   N1  C2   106.35  3.000
 NDS  C7   N1  C2   110.32  3.000
 NDS  C1   N1  C2   110.33  3.000
 NDS  H13  C1  H12  108.69  3.000
 NDS  H13  C1  H11  109.92  3.000
 NDS  H12  C1  H11  110.00  3.000
 NDS  H13  C1  N1   109.50  3.000
 NDS  H12  C1  N1   109.57  3.000
 NDS  H11  C1  N1   109.14  3.000
 NDS  H73  C7  H72  109.98  3.000
 NDS  H73  C7  H71  109.89  3.000
 NDS  H72  C7  H71  108.73  3.000
 NDS  H73  C7  N1   109.20  3.000
 NDS  H72  C7  N1   109.54  3.000
 NDS  H71  C7  N1   109.49  3.000
 NDS  H52  C5  H51  107.94  3.000
 NDS  H52  C5  C6   110.38  3.000
 NDS  H51  C5  C6   110.47  3.000
 NDS  H52  C5  N1   106.00  3.000
 NDS  H51  C5  N1   106.08  3.000
 NDS  C6   C5  N1   115.60  3.000
 NDS  H63  C6  H62  109.03  3.000
 NDS  H63  C6  H61  107.25  3.000
 NDS  H62  C6  H61  107.16  3.000
 NDS  H63  C6  C5   112.99  3.000
 NDS  H62  C6  C5   113.10  3.000
 NDS  H61  C6  C5   106.96  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
 NDS  Var_01  C3   C4  S1  O3   -60.25  30.0  3
 NDS  Var_02  C2   C3  C4  S1  -178.78  30.0  3
 NDS  Var_03  N1   C2  C3  C4   179.82  30.0  3
 NDS  Var_04  C1   N1  C2  C3   -59.53  30.0  3
 NDS  Var_05  C6   C5  N1  C2  -178.54  30.0  3
 NDS  Var_06  H11  C1  N1  C2   -57.61  30.0  3
 NDS  Var_07  H71  C7  N1  C2   179.13  30.0  3
 NDS  Var_08  H61  C6  C5  N1  -178.28  30.0  3

