# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 06:47:33 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: 2-[(furan-2-ylmethyl)amino]ethanesulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[S](=O)(=O)CCNCc1occc1
#
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
 IJ2  IJ2  '2-[(furan-2-ylmethyl)amino]ethanesulfonic acid'  ligand  23  13  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_IJ2
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
 IJ2  CAF  C  CR15   0  -0.389  -4.1364   1.1518  -0.3228
 IJ2  CAD  C  CR15   0  -0.331  -5.2264   0.5679   0.3944
 IJ2  CAE  C  CR15   0  -0.015  -4.8105  -0.6673   0.7548
 IJ2  OAK  O  O      0  -0.408  -3.5540  -0.8859   0.3138
 IJ2  CAL  C  CR5    0   0.353  -3.1477   0.2245  -0.3425
 IJ2  CAI  C  CH2    0  -0.359  -1.7798   0.2326  -0.9197
 IJ2  NAJ  N  NH1    0  -0.598  -0.7661   0.1220   0.1152
 IJ2  CAG  C  CH2    0  -0.261   0.5782   0.0844  -0.4320
 IJ2  CAH  C  CH2    0  -0.645   1.5886  -0.0874   0.6888
 IJ2  SAM  S  S      0   1.394   3.2862  -0.1865   0.0966
 IJ2  OAC  O  OS     0  -0.771   3.3236  -1.3437  -0.8209
 IJ2  OAB  O  OS     0  -0.770   3.5538   1.0951  -0.5868
 IJ2  OAA  O  OS    -1  -0.767   4.1066  -0.3811   1.3084
 IJ2  H1   H  HCR5   0   0.259  -4.0942   2.1343  -0.7656
 IJ2  H2   H  HCR5   0   0.260  -6.1850   1.0106   0.6111
 IJ2  H3   H  HCR5   0   0.275  -5.2765  -1.4683   1.3055
 IJ2  H4   H  HCH2   0   0.247  -1.6580  -0.6132  -1.6045
 IJ2  H5   H  HCH2   0   0.226  -1.6844   1.1395  -1.5340
 IJ2  H6   H  HNH1   0   0.344  -0.8479   0.9207   0.7344
 IJ2  H7   H  HCH2   0   0.230   0.6469  -0.7672  -1.1132
 IJ2  H8   H  HCH2   0   0.260   1.5411   0.7510   1.3879
 IJ2  H9   H  HCH2   0   0.205   0.8237   0.9812  -1.0182
 IJ2  H10  H  HCH2   0   0.261   1.3839  -1.0028   1.2470

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
 IJ2  CAE  CAD  aromatic  1.352  0.020  1.352
 IJ2  CAE  OAK  aromatic  1.349  0.020  1.349
 IJ2  CAD  CAF  aromatic  1.429  0.020  1.429
 IJ2  OAK  CAL  aromatic  1.352  0.020  1.352
 IJ2  CAF  CAL  aromatic  1.356  0.020  1.356
 IJ2  CAL  CAI  single    1.485  0.020  1.485
 IJ2  CAI  NAJ  single    1.453  0.020  1.453
 IJ2  NAJ  CAG  single    1.452  0.020  1.452
 IJ2  CAG  CAH  single    1.519  0.020  1.519
 IJ2  CAH  SAM  single    1.801  0.020  1.801
 IJ2  OAC  SAM  deloc     1.477  0.020  1.477
 IJ2  SAM  OAB  deloc     1.477  0.020  1.477
 IJ2  SAM  OAA  deloc     1.476  0.020  1.476
 IJ2  CAF  H1   single    0.930  0.020  1.080
 IJ2  CAD  H2   single    0.930  0.020  1.080
 IJ2  CAE  H3   single    0.930  0.020  1.080
 IJ2  CAI  H4   single    0.970  0.020  1.090
 IJ2  CAI  H5   single    0.970  0.020  1.090
 IJ2  NAJ  H6   single    0.890  0.020  1.040
 IJ2  CAG  H7   single    0.970  0.020  1.090
 IJ2  CAH  H8   single    0.970  0.020  1.090
 IJ2  CAG  H9   single    0.970  0.020  1.090
 IJ2  CAH  H10  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
 IJ2  H1   CAF  CAL  126.06  3.000
 IJ2  H1   CAF  CAD  127.44  3.000
 IJ2  CAL  CAF  CAD  106.50  3.000
 IJ2  H2   CAD  CAE  126.51  3.000
 IJ2  H2   CAD  CAF  127.68  3.000
 IJ2  CAE  CAD  CAF  105.80  3.000
 IJ2  H3   CAE  OAK  116.69  3.000
 IJ2  H3   CAE  CAD  132.99  3.000
 IJ2  OAK  CAE  CAD  110.31  3.000
 IJ2  CAL  OAK  CAE  107.78  3.000
 IJ2  CAI  CAL  OAK  118.03  3.000
 IJ2  CAI  CAL  CAF  132.36  3.000
 IJ2  OAK  CAL  CAF  109.60  3.000
 IJ2  H5   CAI  H4   106.15  3.000
 IJ2  H5   CAI  NAJ  113.59  3.000
 IJ2  H4   CAI  NAJ  108.00  3.000
 IJ2  H5   CAI  CAL  107.55  3.000
 IJ2  H4   CAI  CAL  109.96  3.000
 IJ2  NAJ  CAI  CAL  111.44  3.000
 IJ2  H6   NAJ  CAG  108.98  3.000
 IJ2  H6   NAJ  CAI  108.59  3.000
 IJ2  CAG  NAJ  CAI  112.30  3.000
 IJ2  H9   CAG  H7   106.82  3.000
 IJ2  H9   CAG  CAH  109.71  3.000
 IJ2  H7   CAG  CAH  109.27  3.000
 IJ2  H9   CAG  NAJ  112.75  3.000
 IJ2  H7   CAG  NAJ  108.26  3.000
 IJ2  CAH  CAG  NAJ  109.93  3.000
 IJ2  H10  CAH  H8   107.94  3.000
 IJ2  H10  CAH  SAM  107.39  3.000
 IJ2  H8   CAH  SAM  107.08  3.000
 IJ2  H10  CAH  CAG  110.34  3.000
 IJ2  H8   CAH  CAG  110.88  3.000
 IJ2  SAM  CAH  CAG  113.00  3.000
 IJ2  OAA  SAM  OAB  113.17  3.000
 IJ2  OAA  SAM  OAC  113.11  3.000
 IJ2  OAB  SAM  OAC  112.81  3.000
 IJ2  OAA  SAM  CAH  105.14  3.000
 IJ2  OAB  SAM  CAH  105.98  3.000
 IJ2  OAC  SAM  CAH  105.74  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
 IJ2  CONST_01  OAK  CAE  CAD  CAF     0.00   0.0  0
 IJ2  CONST_02  CAE  OAK  CAL  CAF     0.00   0.0  0
 IJ2  CONST_03  CAL  OAK  CAE  CAD     0.00   0.0  0
 IJ2  CONST_04  OAK  CAL  CAF  CAD     0.00   0.0  0
 IJ2  CONST_05  CAL  CAF  CAD  CAE     0.00   0.0  0
 IJ2  CONST_06  CAI  CAL  CAF  CAD   180.00   0.0  0
 IJ2  CONST_07  CAI  CAL  OAK  CAE   180.00   0.0  0
 IJ2  CONST_08  H3   CAE  CAD  CAF   180.00   0.0  0
 IJ2  CONST_09  H1   CAF  CAD  CAE   180.00   0.0  0
 IJ2  CONST_10  H2   CAD  CAE  OAK   180.00   0.0  0
 IJ2  Var_01    NAJ  CAI  CAL  CAF   116.26  30.0  2
 IJ2  Var_02    CAG  NAJ  CAI  CAL   178.13  30.0  3
 IJ2  Var_03    CAH  CAG  NAJ  CAI  -177.74  30.0  3
 IJ2  Var_04    SAM  CAH  CAG  NAJ   178.54  30.0  3
 IJ2  Var_05    OAC  SAM  CAH  CAG   -58.81  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
 IJ2  plan-1  CAF  0.020
 IJ2  plan-1  CAD  0.020
 IJ2  plan-1  CAE  0.020
 IJ2  plan-1  OAK  0.020
 IJ2  plan-1  CAL  0.020
 IJ2  plan-1  CAI  0.020
 IJ2  plan-1  H1   0.020
 IJ2  plan-1  H2   0.020
 IJ2  plan-1  H3   0.020

