# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 07:01:51 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: 2-[(3-methylbenzyl)amino]ethanesulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc(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
 IJ1  IJ1  '2-[(3-methylbenzyl)amino]ethanesulfonic acid'  ligand  29  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_IJ1
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
 IJ1  CAA  C  CH3    0  -0.724  -5.6430   1.8821  -0.0300
 IJ1  CAM  C  CR6    0   0.117  -4.6590   0.7537   0.0866
 IJ1  CAH  C  CR16   0  -0.366  -3.3769   0.8656  -0.4517
 IJ1  CAF  C  CR16   0  -0.317  -5.0067  -0.4361   0.7190
 IJ1  CAE  C  CR16   0  -0.229  -4.0960  -1.4824   0.8085
 IJ1  CAG  C  CR16   0  -0.309  -2.8258  -1.3524   0.2701
 IJ1  CAN  C  CR6    0   0.118  -2.4564  -0.1731  -0.3738
 IJ1  CAK  C  CH2    0  -0.330  -1.0748  -0.0286  -0.9519
 IJ1  NAL  N  NH1    0  -0.590  -0.0652  -0.1404   0.0855
 IJ1  CAI  C  CH2    0  -0.259   1.2846  -0.0526  -0.4415
 IJ1  CAJ  C  CH2    0  -0.647   2.2927  -0.1716   0.6875
 IJ1  SAO  S  S      0   1.394   3.9989  -0.1839   0.1131
 IJ1  OAD  O  OS     0  -0.770   4.2017   1.0969  -0.5938
 IJ1  OAC  O  OS    -1  -0.767   4.8163  -0.3080   1.3364
 IJ1  OAB  O  OS     0  -0.771   4.1128  -1.3558  -0.7791
 IJ1  H1   H  HCH3   0   0.247  -6.2622   1.7729  -0.9229
 IJ1  H2   H  HCH3   0   0.243  -6.3156   1.9161   0.8268
 IJ1  H3   H  HCH3   0   0.243  -5.1408   2.8465  -0.1025
 IJ1  H4   H  HCR6   0   0.239  -3.0873   1.7909  -0.9397
 IJ1  H5   H  HCR6   0   0.244  -5.9953  -0.5465   1.1495
 IJ1  H6   H  HCR6   0   0.249  -4.3813  -2.4012   1.3055
 IJ1  H7   H  HCR6   0   0.244  -2.1153  -2.1661   0.3480
 IJ1  H8   H  HCH2   0   0.236  -0.8982  -0.8297  -1.6766
 IJ1  H9   H  HCH2   0   0.213  -1.0089   0.9143  -1.5156
 IJ1  H10  H  HNH1   0   0.342  -0.2084   0.6054   0.7573
 IJ1  H12  H  HCH2   0   0.227   1.4286  -0.8762  -1.1453
 IJ1  H13  H  HCH2   0   0.203   1.4637   0.8770  -1.0003
 IJ1  H14  H  HCH2   0   0.259   2.1947   0.6624   1.3869
 IJ1  H15  H  HCH2   0   0.261   2.1324  -1.0968   1.2447

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
 IJ1  CAA  CAM  single    1.502  0.020  1.502
 IJ1  CAF  CAM  aromatic  1.392  0.020  1.392
 IJ1  CAF  CAE  aromatic  1.390  0.020  1.390
 IJ1  CAM  CAH  aromatic  1.395  0.020  1.395
 IJ1  CAE  CAG  aromatic  1.386  0.020  1.386
 IJ1  CAH  CAN  aromatic  1.390  0.020  1.390
 IJ1  CAG  CAN  aromatic  1.394  0.020  1.394
 IJ1  CAN  CAK  single    1.505  0.020  1.505
 IJ1  CAK  NAL  single    1.452  0.020  1.452
 IJ1  NAL  CAI  single    1.452  0.020  1.452
 IJ1  CAI  CAJ  single    1.518  0.020  1.518
 IJ1  CAJ  SAO  single    1.800  0.020  1.800
 IJ1  OAB  SAO  deloc     1.477  0.020  1.477
 IJ1  SAO  OAD  deloc     1.477  0.020  1.477
 IJ1  SAO  OAC  deloc     1.476  0.020  1.476
 IJ1  CAA  H1   single    0.970  0.020  1.090
 IJ1  CAA  H2   single    0.970  0.020  1.090
 IJ1  CAA  H3   single    0.970  0.020  1.090
 IJ1  CAH  H4   single    0.930  0.020  1.080
 IJ1  CAF  H5   single    0.930  0.020  1.080
 IJ1  CAE  H6   single    0.930  0.020  1.080
 IJ1  CAG  H7   single    0.930  0.020  1.080
 IJ1  CAK  H8   single    0.970  0.020  1.090
 IJ1  CAK  H9   single    0.970  0.020  1.090
 IJ1  NAL  H10  single    0.890  0.020  1.040
 IJ1  CAI  H12  single    0.970  0.020  1.090
 IJ1  CAI  H13  single    0.970  0.020  1.090
 IJ1  CAJ  H14  single    0.970  0.020  1.090
 IJ1  CAJ  H15  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
 IJ1  H3   CAA  H2   108.01  3.000
 IJ1  H3   CAA  H1   107.19  3.000
 IJ1  H2   CAA  H1   107.22  3.000
 IJ1  H3   CAA  CAM  111.60  3.000
 IJ1  H2   CAA  CAM  111.52  3.000
 IJ1  H1   CAA  CAM  111.09  3.000
 IJ1  CAF  CAM  CAH  118.27  3.000
 IJ1  CAH  CAM  CAA  120.79  3.000
 IJ1  CAF  CAM  CAA  120.93  3.000
 IJ1  H4   CAH  CAN  119.05  3.000
 IJ1  H4   CAH  CAM  119.15  3.000
 IJ1  CAN  CAH  CAM  121.80  3.000
 IJ1  H5   CAF  CAE  119.69  3.000
 IJ1  H5   CAF  CAM  119.70  3.000
 IJ1  CAE  CAF  CAM  120.61  3.000
 IJ1  H6   CAE  CAG  119.96  3.000
 IJ1  H6   CAE  CAF  119.71  3.000
 IJ1  CAG  CAE  CAF  120.33  3.000
 IJ1  H7   CAG  CAN  119.68  3.000
 IJ1  H7   CAG  CAE  120.19  3.000
 IJ1  CAN  CAG  CAE  120.13  3.000
 IJ1  CAK  CAN  CAG  120.15  3.000
 IJ1  CAK  CAN  CAH  120.98  3.000
 IJ1  CAG  CAN  CAH  118.86  3.000
 IJ1  H9   CAK  H8   106.16  3.000
 IJ1  H9   CAK  NAL  112.98  3.000
 IJ1  H8   CAK  NAL  107.73  3.000
 IJ1  H9   CAK  CAN  109.51  3.000
 IJ1  H8   CAK  CAN  109.40  3.000
 IJ1  NAL  CAK  CAN  110.89  3.000
 IJ1  H10  NAL  CAI  109.10  3.000
 IJ1  H10  NAL  CAK  108.58  3.000
 IJ1  CAI  NAL  CAK  112.49  3.000
 IJ1  H13  CAI  H12  106.76  3.000
 IJ1  H13  CAI  CAJ  109.64  3.000
 IJ1  H12  CAI  CAJ  109.40  3.000
 IJ1  H13  CAI  NAL  112.79  3.000
 IJ1  H12  CAI  NAL  108.10  3.000
 IJ1  CAJ  CAI  NAL  110.04  3.000
 IJ1  H15  CAJ  H14  107.87  3.000
 IJ1  H15  CAJ  SAO  107.23  3.000
 IJ1  H14  CAJ  SAO  107.12  3.000
 IJ1  H15  CAJ  CAI  110.39  3.000
 IJ1  H14  CAJ  CAI  110.88  3.000
 IJ1  SAO  CAJ  CAI  113.12  3.000
 IJ1  OAB  SAO  OAC  113.02  3.000
 IJ1  OAC  SAO  OAD  113.17  3.000
 IJ1  OAB  SAO  OAD  112.85  3.000
 IJ1  OAC  SAO  CAJ  105.13  3.000
 IJ1  OAD  SAO  CAJ  106.08  3.000
 IJ1  OAB  SAO  CAJ  105.73  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
 IJ1  CONST_01  CAG  CAE  CAF  CAM    0.00   0.0  0
 IJ1  CONST_02  CAG  CAN  CAH  CAM    0.00   0.0  0
 IJ1  CONST_03  CAE  CAF  CAM  CAH    0.00   0.0  0
 IJ1  CONST_04  CAE  CAG  CAN  CAH    0.00   0.0  0
 IJ1  CONST_05  CAN  CAH  CAM  CAF    0.00   0.0  0
 IJ1  CONST_06  CAN  CAG  CAE  CAF    0.00   0.0  0
 IJ1  CONST_07  CAE  CAF  CAM  CAA  180.00   0.0  0
 IJ1  CONST_08  CAN  CAH  CAM  CAA  180.00   0.0  0
 IJ1  CONST_09  CAK  CAN  CAH  CAM  180.00   0.0  0
 IJ1  CONST_10  CAK  CAN  CAG  CAE  180.00   0.0  0
 IJ1  CONST_11  H6   CAE  CAF  CAM  180.00   0.0  0
 IJ1  CONST_12  H5   CAF  CAM  CAH  180.00   0.0  0
 IJ1  CONST_13  H7   CAG  CAN  CAH  180.00   0.0  0
 IJ1  CONST_14  H4   CAH  CAM  CAF  180.00   0.0  0
 IJ1  Var_01    NAL  CAK  CAN  CAH  117.88  30.0  2
 IJ1  Var_02    H1   CAA  CAM  CAH   92.11  30.0  2
 IJ1  Var_03    CAI  NAL  CAK  CAN  177.99  30.0  3
 IJ1  Var_04    CAJ  CAI  NAL  CAK  179.84  30.0  3
 IJ1  Var_05    SAO  CAJ  CAI  NAL  176.14  30.0  3
 IJ1  Var_06    OAB  SAO  CAJ  CAI  -60.04  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
 IJ1  plan-1  CAA  0.020
 IJ1  plan-1  CAM  0.020
 IJ1  plan-1  CAH  0.020
 IJ1  plan-1  CAF  0.020
 IJ1  plan-1  CAE  0.020
 IJ1  plan-1  CAG  0.020
 IJ1  plan-1  CAN  0.020
 IJ1  plan-1  CAK  0.020
 IJ1  plan-1  H4   0.020
 IJ1  plan-1  H5   0.020
 IJ1  plan-1  H6   0.020
 IJ1  plan-1  H7   0.020

