# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 00:57:22 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: N-(2-hydroxyethyl)-N,N-dimethyl-3-sulfopropan-1-aminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[N+](C)(CCO)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
 NDB  NDB  N-(2-hydroxyethyl)-N,N-dimethyl-3-sulfopropan-1-aminium  ligand  30  13  .  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_NDB
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
 NDB  CAA   C  CH3    0  -0.564  -2.1110   1.4570   0.1346
 NDB  CAB   C  CH3    0  -0.569  -2.1836  -0.5787   1.4655
 NDB  OAC   O  OS     0  -0.766   3.2386   1.3802  -0.4121
 NDB  OAD   O  OS    -1  -0.762   4.2014  -0.8061  -1.0236
 NDB  OAE   O  OH1    0  -0.656  -5.0784   0.7498   0.1169
 NDB  OAF   O  OS     0  -0.767   3.2727  -0.4526   1.2323
 NDB  CAG   C  CH2    0  -0.184  -4.6234  -0.5529  -0.1422
 NDB  CAH   C  CH2    0  -0.485   0.4608   0.0328  -0.0463
 NDB  CAI   C  CH2    0  -0.348  -3.2464  -0.5418  -0.7644
 NDB  CAJ   C  CH2    0  -0.310  -0.8430  -0.5219  -0.5901
 NDB  CAK   C  CH2    0  -0.635   1.6104  -0.6419  -0.7807
 NDB  NAL   N  NT     1  -0.387  -2.1021  -0.0331   0.0846
 NDB  SAM   S  S      0   1.407   3.2206  -0.0796  -0.1951
 NDB  HAA   H  HCH3   0   0.290  -1.3226   1.7998   0.7973
 NDB  HAAA  H  HCH3   0   0.290  -1.9420   1.8445  -0.8670
 NDB  HAAB  H  HCH3   0   0.308  -3.0706   1.7950   0.5064
 NDB  HAB   H  HCH3   0   0.299  -3.0452  -0.1575   1.9752
 NDB  HABA  H  HCH3   0   0.296  -2.2679  -1.6617   1.4221
 NDB  HABB  H  HCH3   0   0.301  -1.2884  -0.3046   2.0139
 NDB  HOAE  H  HOH1   0   0.468  -5.9085   0.6908   0.5993
 NDB  HAG   H  HCH2   0   0.231  -4.6297  -1.1807   0.7547
 NDB  HAGA  H  HCH2   0   0.246  -5.2519  -1.0672  -0.8795
 NDB  HAH   H  HCH2   0   0.267   0.5261   1.1094  -0.2026
 NDB  HAHA  H  HCH2   0   0.264   0.5622  -0.1586   1.0230
 NDB  HAI   H  HCH2   0   0.309  -3.0022  -1.5720  -1.0225
 NDB  HAIA  H  HCH2   0   0.305  -3.2333   0.0470  -1.6818
 NDB  HAJ   H  HCH2   0   0.305  -0.9477  -0.2692  -1.6455
 NDB  HAJA  H  HCH2   0   0.301  -0.8584  -1.6088  -0.5034
 NDB  HAK   H  HCH2   0   0.271   1.5808  -1.7252  -0.6455
 NDB  HAKA  H  HCH2   0   0.272   1.5635  -0.4382  -1.8525

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
 NDB  CAA  NAL   single  1.491  0.020  1.491
 NDB  CAA  HAA   single  0.970  0.020  1.090
 NDB  CAA  HAAA  single  0.970  0.020  1.090
 NDB  CAA  HAAB  single  0.970  0.020  1.090
 NDB  CAB  NAL   single  1.487  0.020  1.487
 NDB  CAB  HAB   single  0.970  0.020  1.090
 NDB  CAB  HABA  single  0.970  0.020  1.090
 NDB  CAB  HABB  single  0.970  0.020  1.090
 NDB  OAC  SAM   deloc   1.476  0.020  1.476
 NDB  OAD  SAM   deloc   1.475  0.020  1.475
 NDB  OAE  CAG   single  1.404  0.020  1.404
 NDB  OAE  HOAE  single  0.850  0.020  0.980
 NDB  OAF  SAM   deloc   1.476  0.020  1.476
 NDB  CAG  CAI   single  1.511  0.020  1.511
 NDB  CAG  HAG   single  0.970  0.020  1.090
 NDB  CAG  HAGA  single  0.970  0.020  1.090
 NDB  CAH  CAJ   single  1.518  0.020  1.518
 NDB  CAH  CAK   single  1.522  0.020  1.522
 NDB  CAH  HAH   single  0.970  0.020  1.090
 NDB  CAH  HAHA  single  0.970  0.020  1.090
 NDB  CAI  NAL   single  1.513  0.020  1.513
 NDB  CAI  HAI   single  0.970  0.020  1.090
 NDB  CAI  HAIA  single  0.970  0.020  1.090
 NDB  CAJ  NAL   single  1.510  0.020  1.510
 NDB  CAJ  HAJ   single  0.970  0.020  1.090
 NDB  CAJ  HAJA  single  0.970  0.020  1.090
 NDB  CAK  SAM   single  1.803  0.020  1.803
 NDB  CAK  HAK   single  0.970  0.020  1.090
 NDB  CAK  HAKA  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
 NDB  HAAB  CAA  HAAA  110.04  3.000
 NDB  HAAB  CAA  HAA   109.59  3.000
 NDB  HAAA  CAA  HAA   109.70  3.000
 NDB  HAAB  CAA  NAL   109.19  3.000
 NDB  HAAA  CAA  NAL   108.93  3.000
 NDB  HAA   CAA  NAL   109.38  3.000
 NDB  HABB  CAB  HABA  109.62  3.000
 NDB  HABB  CAB  HAB   108.63  3.000
 NDB  HABA  CAB  HAB   110.09  3.000
 NDB  HABB  CAB  NAL   109.36  3.000
 NDB  HABA  CAB  NAL   109.43  3.000
 NDB  HAB   CAB  NAL   109.69  3.000
 NDB  HOAE  OAE  CAG   108.38  3.000
 NDB  HAGA  CAG  HAG   106.17  3.000
 NDB  HAGA  CAG  CAI   104.41  3.000
 NDB  HAG   CAG  CAI   110.29  3.000
 NDB  HAGA  CAG  OAE   111.93  3.000
 NDB  HAG   CAG  OAE   112.27  3.000
 NDB  CAI   CAG  OAE   111.38  3.000
 NDB  HAHA  CAH  HAH   107.96  3.000
 NDB  HAHA  CAH  CAK   108.97  3.000
 NDB  HAH   CAH  CAK   108.87  3.000
 NDB  HAHA  CAH  CAJ   111.53  3.000
 NDB  HAH   CAH  CAJ   111.17  3.000
 NDB  CAK   CAH  CAJ   108.30  3.000
 NDB  HAIA  CAI  HAI   107.98  3.000
 NDB  HAIA  CAI  NAL   106.35  3.000
 NDB  HAI   CAI  NAL   106.34  3.000
 NDB  HAIA  CAI  CAG   111.19  3.000
 NDB  HAI   CAI  CAG   107.14  3.000
 NDB  NAL   CAI  CAG   117.43  3.000
 NDB  HAJA  CAJ  HAJ   107.86  3.000
 NDB  HAJA  CAJ  NAL   105.98  3.000
 NDB  HAJ   CAJ  NAL   106.11  3.000
 NDB  HAJA  CAJ  CAH   110.36  3.000
 NDB  HAJ   CAJ  CAH   110.16  3.000
 NDB  NAL   CAJ  CAH   115.97  3.000
 NDB  HAKA  CAK  HAK   107.78  3.000
 NDB  HAKA  CAK  SAM   107.39  3.000
 NDB  HAK   CAK  SAM   107.06  3.000
 NDB  HAKA  CAK  CAH   111.01  3.000
 NDB  HAK   CAK  CAH   111.07  3.000
 NDB  SAM   CAK  CAH   112.31  3.000
 NDB  CAJ   NAL  CAI   105.73  3.000
 NDB  CAJ   NAL  CAB   109.99  3.000
 NDB  CAI   NAL  CAB   110.88  3.000
 NDB  CAJ   NAL  CAA   110.09  3.000
 NDB  CAI   NAL  CAA   110.51  3.000
 NDB  CAB   NAL  CAA   109.59  3.000
 NDB  CAK   SAM  OAF   105.47  3.000
 NDB  CAK   SAM  OAD   104.94  3.000
 NDB  OAF   SAM  OAD   113.27  3.000
 NDB  CAK   SAM  OAC   105.76  3.000
 NDB  OAF   SAM  OAC   113.06  3.000
 NDB  OAD   SAM  OAC   113.35  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
 NDB  Var_01  CAG  CAI  NAL  CAA   -77.97  30.0  3
 NDB  Var_02  CAH  CAJ  NAL  CAA    51.76  30.0  1
 NDB  Var_03  CAH  CAK  SAM  OAC   -58.79  30.0  3
 NDB  Var_04  NAL  CAI  CAG  OAE    65.84  30.0  3
 NDB  Var_05  SAM  CAK  CAH  CAJ  -179.00  30.0  3
 NDB  Var_06  NAL  CAJ  CAH  CAK   176.16  30.0  3
 NDB  Var_07  HAB  CAB  NAL  CAA    54.03  30.0  3
 NDB  Var_08  HAA  CAA  NAL  CAB    53.99  30.0  3

