# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 07:50:03 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: 2-[(3-hydroxybenzyl)amino]ethanesulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cccc(CNCC[S](O)(=O)=O)c1
#
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
 IH9  IH9  '2-[(3-hydroxybenzyl)amino]ethanesulfonic acid'  ligand  27  15  .  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_IH9
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
 IH9  OAD  O  OS     0  -0.771   4.1309  -1.3296  -0.8338
 IH9  SAO  S  S      0   1.394   4.0260  -0.1665   0.0709
 IH9  OAA  O  OS    -1  -0.767   4.8490  -0.3056   1.2887
 IH9  OAB  O  OS     0  -0.770   4.2298   1.1206  -0.6243
 IH9  CAJ  C  CH2    0  -0.647   2.3227  -0.1537   0.6541
 IH9  CAI  C  CH2    0  -0.259   1.3095  -0.0279  -0.4697
 IH9  NAL  N  NH1    0  -0.591  -0.0381  -0.1058   0.0642
 IH9  CAK  C  CH2    0  -0.326  -1.0504   0.0023  -0.9693
 IH9  CAN  C  CR6    0   0.109  -2.4333  -0.1361  -0.3907
 IH9  CAH  C  CR16   0  -0.401  -3.3782   0.8612  -0.5843
 IH9  CAG  C  CR16   0  -0.315  -2.7746  -1.2705   0.3465
 IH9  CAE  C  CR16   0  -0.231  -4.0529  -1.3963   0.8640
 IH9  CAF  C  CR16   0  -0.398  -5.0039  -0.4014   0.6689
 IH9  CAM  C  CR6    0   0.368  -4.6639   0.7343  -0.0575
 IH9  OAC  O  OH1    0  -0.636  -5.5304   1.7446  -0.2800
 IH9  H1   H  HCH2   0   0.261   2.1633  -1.0809   1.2080
 IH9  H2   H  HCH2   0   0.203   1.4921   0.9004  -1.0296
 IH9  H3   H  HNH1   0   0.343  -0.1745   0.6453   0.7314
 IH9  H4   H  HCH2   0   0.215  -0.9838   0.9401  -1.5410
 IH9  H5   H  HCH2   0   0.239  -0.8800  -0.8046  -1.6893
 IH9  H6   H  HCR6   0   0.255  -3.1213   1.7512  -1.1482
 IH9  H7   H  HCR6   0   0.243  -2.0391  -2.0474   0.5096
 IH9  H8   H  HCR6   0   0.255  -4.3225  -2.2792   1.4297
 IH9  H9   H  HCR6   0   0.267  -6.0005  -0.5114   1.0824
 IH9  H10  H  HOH1   0   0.473  -6.3799   1.5514   0.1313
 IH9  H12  H  HCH2   0   0.260   2.2298   0.6776   1.3573
 IH9  H13  H  HCH2   0   0.228   1.4444  -0.8526  -1.1740

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
 IH9  OAC  CAM  single    1.349  0.020  1.349
 IH9  CAF  CAM  aromatic  1.390  0.020  1.390
 IH9  CAF  CAE  aromatic  1.390  0.020  1.390
 IH9  CAM  CAH  aromatic  1.395  0.020  1.395
 IH9  CAE  CAG  aromatic  1.385  0.020  1.385
 IH9  CAH  CAN  aromatic  1.387  0.020  1.387
 IH9  CAG  CAN  aromatic  1.395  0.020  1.395
 IH9  CAN  CAK  single    1.505  0.020  1.505
 IH9  CAK  NAL  single    1.451  0.020  1.451
 IH9  NAL  CAI  single    1.452  0.020  1.452
 IH9  CAI  CAJ  single    1.518  0.020  1.518
 IH9  CAJ  SAO  single    1.800  0.020  1.800
 IH9  OAD  SAO  deloc     1.477  0.020  1.477
 IH9  SAO  OAB  deloc     1.477  0.020  1.477
 IH9  SAO  OAA  deloc     1.476  0.020  1.476
 IH9  CAJ  H1   single    0.970  0.020  1.090
 IH9  CAI  H2   single    0.970  0.020  1.090
 IH9  NAL  H3   single    0.890  0.020  1.040
 IH9  CAK  H4   single    0.970  0.020  1.090
 IH9  CAK  H5   single    0.970  0.020  1.090
 IH9  CAH  H6   single    0.930  0.020  1.080
 IH9  CAG  H7   single    0.930  0.020  1.080
 IH9  CAE  H8   single    0.930  0.020  1.080
 IH9  CAF  H9   single    0.930  0.020  1.080
 IH9  OAC  H10  single    0.850  0.020  0.980
 IH9  CAJ  H12  single    0.970  0.020  1.090
 IH9  CAI  H13  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
 IH9  CAJ  SAO  OAB  106.07  3.000
 IH9  OAB  SAO  OAA  113.17  3.000
 IH9  CAJ  SAO  OAA  105.12  3.000
 IH9  OAA  SAO  OAD  113.04  3.000
 IH9  OAB  SAO  OAD  112.83  3.000
 IH9  CAJ  SAO  OAD  105.73  3.000
 IH9  H12  CAJ  H1   107.89  3.000
 IH9  H12  CAJ  CAI  110.88  3.000
 IH9  H1   CAJ  CAI  110.39  3.000
 IH9  H12  CAJ  SAO  107.12  3.000
 IH9  H1   CAJ  SAO  107.24  3.000
 IH9  CAI  CAJ  SAO  113.09  3.000
 IH9  H13  CAI  H2   106.76  3.000
 IH9  H13  CAI  NAL  108.13  3.000
 IH9  H2   CAI  NAL  112.76  3.000
 IH9  H13  CAI  CAJ  109.40  3.000
 IH9  H2   CAI  CAJ  109.64  3.000
 IH9  NAL  CAI  CAJ  110.05  3.000
 IH9  H3   NAL  CAK  108.64  3.000
 IH9  H3   NAL  CAI  109.10  3.000
 IH9  CAK  NAL  CAI  112.45  3.000
 IH9  H5   CAK  H4   106.08  3.000
 IH9  H5   CAK  CAN  109.15  3.000
 IH9  H4   CAK  CAN  109.49  3.000
 IH9  H5   CAK  NAL  107.76  3.000
 IH9  H4   CAK  NAL  113.04  3.000
 IH9  CAN  CAK  NAL  111.12  3.000
 IH9  CAG  CAN  CAH  119.44  3.000
 IH9  CAG  CAN  CAK  120.16  3.000
 IH9  CAH  CAN  CAK  120.40  3.000
 IH9  H6   CAH  CAM  119.29  3.000
 IH9  H6   CAH  CAN  120.08  3.000
 IH9  CAM  CAH  CAN  120.64  3.000
 IH9  H7   CAG  CAE  120.39  3.000
 IH9  H7   CAG  CAN  119.80  3.000
 IH9  CAE  CAG  CAN  119.81  3.000
 IH9  H8   CAE  CAF  119.12  3.000
 IH9  H8   CAE  CAG  119.94  3.000
 IH9  CAF  CAE  CAG  120.94  3.000
 IH9  H9   CAF  CAM  120.45  3.000
 IH9  H9   CAF  CAE  120.17  3.000
 IH9  CAM  CAF  CAE  119.38  3.000
 IH9  OAC  CAM  CAF  122.73  3.000
 IH9  CAF  CAM  CAH  119.80  3.000
 IH9  OAC  CAM  CAH  117.48  3.000
 IH9  H10  OAC  CAM  110.23  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
 IH9  CONST_01  CAF  CAM  CAH  CAN     0.00   0.0  0
 IH9  CONST_02  CAF  CAE  CAG  CAN     0.00   0.0  0
 IH9  CONST_03  CAE  CAF  CAM  CAH     0.00   0.0  0
 IH9  CONST_04  CAE  CAG  CAN  CAH     0.00   0.0  0
 IH9  CONST_05  CAM  CAF  CAE  CAG     0.00   0.0  0
 IH9  CONST_06  CAM  CAH  CAN  CAG     0.00   0.0  0
 IH9  CONST_07  CAM  CAH  CAN  CAK   180.00   0.0  0
 IH9  CONST_08  CAE  CAG  CAN  CAK   180.00   0.0  0
 IH9  CONST_09  OAC  CAM  CAH  CAN   180.00   0.0  0
 IH9  CONST_10  OAC  CAM  CAF  CAE   180.00   0.0  0
 IH9  CONST_11  H8   CAE  CAG  CAN   180.00   0.0  0
 IH9  CONST_12  H9   CAF  CAM  CAH   180.00   0.0  0
 IH9  CONST_13  H7   CAG  CAN  CAH   180.00   0.0  0
 IH9  CONST_14  H6   CAH  CAN  CAG   180.00   0.0  0
 IH9  Var_01    CAH  CAN  CAK  NAL   123.65  30.0  2
 IH9  Var_02    CAN  CAK  NAL  CAI   177.78  30.0  1
 IH9  Var_03    CAI  CAJ  SAO  OAD   -59.68  30.0  2
 IH9  Var_04    NAL  CAI  CAJ  SAO   176.56  30.0  1
 IH9  Var_05    CAK  NAL  CAI  CAJ  -179.71  30.0  1

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
 IH9  plan-1  CAK  0.020
 IH9  plan-1  CAN  0.020
 IH9  plan-1  CAH  0.020
 IH9  plan-1  CAG  0.020
 IH9  plan-1  CAE  0.020
 IH9  plan-1  CAF  0.020
 IH9  plan-1  CAM  0.020
 IH9  plan-1  OAC  0.020
 IH9  plan-1  H6   0.020
 IH9  plan-1  H7   0.020
 IH9  plan-1  H8   0.020
 IH9  plan-1  H9   0.020

