# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 07:05:57 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: 2-[(4-fluoro-3-methylbenzyl)amino]ethanesulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(CNCC[S](O)(=O)=O)ccc1F
#
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
 IJ4  IJ4  '2-[(4-fluoro-3-methylbenzyl)amino]ethanesulfonic acid'  ligand  29  16  .  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_IJ4
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
 IJ4  OAD  O  OS    -1  -0.767  -5.2329  -0.5841  -1.3641
 IJ4  SAP  S  S      0   1.394  -4.4572  -0.3002  -0.1404
 IJ4  OAB  O  OS     0  -0.771  -4.7345   1.0376   0.4212
 IJ4  OAC  O  OS     0  -0.770  -4.5465  -1.3767   0.8671
 IJ4  CAJ  C  CH2    0  -0.646  -2.7354  -0.2703  -0.6663
 IJ4  CAI  C  CH2    0  -0.259  -1.7741   0.0188   0.4735
 IJ4  NAL  N  NH1    0  -0.591  -0.4035  -0.0756   0.0053
 IJ4  CAK  C  CH2    0  -0.324   0.5650   0.1570   1.0604
 IJ4  CAO  C  CR6    0   0.100   1.9690  -0.0334   0.5529
 IJ4  CAH  C  CR16   0  -0.346   2.9154   0.9795   0.6585
 IJ4  CAM  C  CR6    0  -0.076   4.2239   0.8297   0.2019
 IJ4  CAA  C  CH3    0  -0.717   5.2389   1.9277   0.3120
 IJ4  CAN  C  CR6    0   0.496   4.5430  -0.3898  -0.3726
 IJ4  FAE  F  F      0  -0.316   5.7979  -0.5738  -0.8270
 IJ4  CAF  C  CR16   0  -0.391   3.6348  -1.4225  -0.5040
 IJ4  CAG  C  CR16   0  -0.288   2.3420  -1.2363  -0.0411
 IJ4  H1   H  HCH2   0   0.261  -2.5136  -1.2428  -1.1098
 IJ4  H2   H  HCH2   0   0.204  -2.0099   0.9974   0.9148
 IJ4  H3   H  HNH1   0   0.343  -0.2531   0.6063  -0.7296
 IJ4  H4   H  HCH2   0   0.215   0.4744   1.1524   1.5204
 IJ4  H5   H  HCH2   0   0.238   0.3668  -0.5660   1.8581
 IJ4  H6   H  HCR6   0   0.252   2.6301   1.9243   1.1086
 IJ4  H7   H  HCH3   0   0.250   6.1183   1.6109   0.8743
 IJ4  H8   H  HCH3   0   0.250   5.5846   2.2561  -0.6693
 IJ4  H9   H  HCH3   0   0.249   4.8161   2.7926   0.8201
 IJ4  H10  H  HCR6   0   0.272   3.9363  -2.3563  -0.9609
 IJ4  H11  H  HCR6   0   0.255   1.6180  -2.0344  -0.1433
 IJ4  H13  H  HCH2   0   0.260  -2.6501   0.4854  -1.4512
 IJ4  H14  H  HCH2   0   0.227  -1.9141  -0.7260   1.2610

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
 IJ4  FAE  CAN  single    1.347  0.020  1.347
 IJ4  CAA  CAM  single    1.499  0.020  1.499
 IJ4  CAN  CAM  aromatic  1.385  0.020  1.385
 IJ4  CAN  CAF  aromatic  1.381  0.020  1.381
 IJ4  CAM  CAH  aromatic  1.394  0.020  1.394
 IJ4  CAF  CAG  aromatic  1.386  0.020  1.386
 IJ4  CAH  CAO  aromatic  1.390  0.020  1.390
 IJ4  CAG  CAO  aromatic  1.392  0.020  1.392
 IJ4  CAO  CAK  single    1.505  0.020  1.505
 IJ4  CAK  NAL  single    1.451  0.020  1.451
 IJ4  NAL  CAI  single    1.451  0.020  1.451
 IJ4  CAI  CAJ  single    1.519  0.020  1.519
 IJ4  CAJ  SAP  single    1.801  0.020  1.801
 IJ4  OAC  SAP  deloc     1.477  0.020  1.477
 IJ4  SAP  OAB  deloc     1.477  0.020  1.477
 IJ4  SAP  OAD  deloc     1.476  0.020  1.476
 IJ4  CAJ  H1   single    0.970  0.020  1.090
 IJ4  CAI  H2   single    0.970  0.020  1.090
 IJ4  NAL  H3   single    0.890  0.020  1.040
 IJ4  CAK  H4   single    0.970  0.020  1.090
 IJ4  CAK  H5   single    0.970  0.020  1.090
 IJ4  CAH  H6   single    0.930  0.020  1.080
 IJ4  CAA  H7   single    0.970  0.020  1.090
 IJ4  CAA  H8   single    0.970  0.020  1.090
 IJ4  CAA  H9   single    0.970  0.020  1.090
 IJ4  CAF  H10  single    0.930  0.020  1.080
 IJ4  CAG  H11  single    0.930  0.020  1.080
 IJ4  CAJ  H13  single    0.970  0.020  1.090
 IJ4  CAI  H14  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
 IJ4  CAJ  SAP  OAC  105.61  3.000
 IJ4  OAC  SAP  OAB  112.92  3.000
 IJ4  CAJ  SAP  OAB  105.99  3.000
 IJ4  OAB  SAP  OAD  113.00  3.000
 IJ4  OAC  SAP  OAD  113.17  3.000
 IJ4  CAJ  SAP  OAD  105.28  3.000
 IJ4  H13  CAJ  H1   107.96  3.000
 IJ4  H13  CAJ  CAI  110.97  3.000
 IJ4  H1   CAJ  CAI  110.23  3.000
 IJ4  H13  CAJ  SAP  107.21  3.000
 IJ4  H1   CAJ  SAP  107.35  3.000
 IJ4  CAI  CAJ  SAP  112.91  3.000
 IJ4  H14  CAI  H2   106.85  3.000
 IJ4  H14  CAI  NAL  108.01  3.000
 IJ4  H2   CAI  NAL  112.96  3.000
 IJ4  H14  CAI  CAJ  109.27  3.000
 IJ4  H2   CAI  CAJ  109.56  3.000
 IJ4  NAL  CAI  CAJ  110.07  3.000
 IJ4  H3   NAL  CAK  108.68  3.000
 IJ4  H3   NAL  CAI  109.28  3.000
 IJ4  CAK  NAL  CAI  112.66  3.000
 IJ4  H5   CAK  H4   106.14  3.000
 IJ4  H5   CAK  CAO  109.33  3.000
 IJ4  H4   CAK  CAO  109.41  3.000
 IJ4  H5   CAK  NAL  107.65  3.000
 IJ4  H4   CAK  NAL  113.21  3.000
 IJ4  CAO  CAK  NAL  110.93  3.000
 IJ4  CAG  CAO  CAH  118.65  3.000
 IJ4  CAG  CAO  CAK  120.21  3.000
 IJ4  CAH  CAO  CAK  121.15  3.000
 IJ4  H6   CAH  CAM  118.45  3.000
 IJ4  H6   CAH  CAO  119.15  3.000
 IJ4  CAM  CAH  CAO  122.40  3.000
 IJ4  CAN  CAM  CAA  121.28  3.000
 IJ4  CAN  CAM  CAH  116.53  3.000
 IJ4  CAA  CAM  CAH  122.19  3.000
 IJ4  H9   CAA  H8   107.68  3.000
 IJ4  H9   CAA  H7   107.65  3.000
 IJ4  H8   CAA  H7   107.19  3.000
 IJ4  H9   CAA  CAM  110.69  3.000
 IJ4  H8   CAA  CAM  111.64  3.000
 IJ4  H7   CAA  CAM  111.78  3.000
 IJ4  CAF  CAN  FAE  118.56  3.000
 IJ4  CAF  CAN  CAM  123.10  3.000
 IJ4  FAE  CAN  CAM  118.34  3.000
 IJ4  H10  CAF  CAG  121.12  3.000
 IJ4  H10  CAF  CAN  120.13  3.000
 IJ4  CAG  CAF  CAN  118.75  3.000
 IJ4  H11  CAG  CAF  119.56  3.000
 IJ4  H11  CAG  CAO  119.87  3.000
 IJ4  CAF  CAG  CAO  120.57  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
 IJ4  CONST_01  CAN  CAM  CAH  CAO     0.00   0.0  0
 IJ4  CONST_02  CAN  CAF  CAG  CAO     0.00   0.0  0
 IJ4  CONST_03  CAF  CAN  CAM  CAH     0.00   0.0  0
 IJ4  CONST_04  CAF  CAG  CAO  CAH     0.00   0.0  0
 IJ4  CONST_05  CAG  CAF  CAN  CAM     0.00   0.0  0
 IJ4  CONST_06  CAG  CAO  CAH  CAM     0.00   0.0  0
 IJ4  CONST_07  CAM  CAH  CAO  CAK   180.00   0.0  0
 IJ4  CONST_08  CAF  CAG  CAO  CAK   180.00   0.0  0
 IJ4  CONST_09  CAA  CAM  CAH  CAO   180.00   0.0  0
 IJ4  CONST_10  FAE  CAN  CAM  CAH   180.00   0.0  0
 IJ4  CONST_11  CAF  CAN  CAM  CAA   180.00   0.0  0
 IJ4  CONST_12  CAG  CAF  CAN  FAE   180.00   0.0  0
 IJ4  CONST_13  H10  CAF  CAG  CAO   180.00   0.0  0
 IJ4  CONST_14  H11  CAG  CAO  CAH   180.00   0.0  0
 IJ4  CONST_15  H6   CAH  CAM  CAN   180.00   0.0  0
 IJ4  Var_01    CAH  CAO  CAK  NAL   123.54  30.0  2
 IJ4  Var_02    H7   CAA  CAM  CAH   122.44  30.0  2
 IJ4  Var_03    CAO  CAK  NAL  CAI   176.50  30.0  1
 IJ4  Var_04    CAI  CAJ  SAP  OAD   179.72  30.0  3
 IJ4  Var_05    NAL  CAI  CAJ  SAP   175.52  30.0  1
 IJ4  Var_06    CAK  NAL  CAI  CAJ  -178.50  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
 IJ4  plan-1  CAK  0.020
 IJ4  plan-1  CAO  0.020
 IJ4  plan-1  CAH  0.020
 IJ4  plan-1  CAM  0.020
 IJ4  plan-1  CAA  0.020
 IJ4  plan-1  CAN  0.020
 IJ4  plan-1  FAE  0.020
 IJ4  plan-1  CAF  0.020
 IJ4  plan-1  CAG  0.020
 IJ4  plan-1  H6   0.020
 IJ4  plan-1  H10  0.020
 IJ4  plan-1  H11  0.020

