# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 20:19:16 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: 2-[(3-chlorobenzyl)amino]ethanesulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[S](=O)(=O)CCNCc1cccc(Cl)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
 JKK  JKK  '2-[(3-chlorobenzyl)amino]ethanesulfonic acid'  ligand  26  15  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JKK
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
 JKK  CAE  C   CR16   0  -0.246   4.1869   1.9153   0.0911
 JKK  CAF  C   CR16   0  -0.232   4.6648   0.6988  -0.3728
 JKK  CAG  C   CR16   0  -0.303   2.8509   2.0630   0.4383
 JKK  CAH  C   CR16   0  -0.253   2.4416  -0.2304  -0.1362
 JKK  CAI  C   CH2    0  -0.256  -1.7350   0.4004   0.3685
 JKK  CAJ  C   CH2    0  -0.648  -2.6186  -0.3904  -0.5799
 JKK  CAM  C   CR6    0  -0.019   3.7762  -0.3604  -0.4802
 JKK  CAN  C   CR6    0   0.077   1.9687   0.9925   0.3338
 JKK  NAL  N   NH1    0  -0.598  -0.3677   0.4142  -0.1177
 JKK  OAA  O   OS     0  -0.770  -4.8367   0.7816   0.1844
 JKK  OAB  O   OS    -1  -0.767  -5.0023  -1.3670  -1.0082
 JKK  OAC  O   OS     0  -0.770  -4.1789  -1.3069   1.3140
 JKK  SAO  S   S      0   1.394  -4.3016  -0.5864   0.0306
 JKK  CL   CL  CL     0  -0.137   4.3523  -1.8922  -1.0628
 JKK  H1   H   HCR6   0   0.266   4.8649   2.7543   0.1751
 JKK  H2   H   HCR6   0   0.277   5.7039   0.5808  -0.6484
 JKK  H3   H   HCR6   0   0.256   2.4912   3.0215   0.7920
 JKK  H4   H   HCR6   0   0.269   1.7634  -1.0677  -0.2328
 JKK  H5   H   HCH2   0   0.204  -2.1498   1.4088   0.5061
 JKK  H6   H   HCH2   0   0.228  -1.7393  -0.0792   1.3506
 JKK  H7   H   HCH2   0   0.260  -2.6867   0.1006  -1.5538
 JKK  H8   H   HCH2   0   0.261  -2.2079  -1.3900  -0.7360
 JKK  H9   H   HCH2   0   0.246   0.4205   0.7207   1.7649
 JKK  H10  H   HCH2   0   0.221   0.2862   2.2055   0.8488
 JKK  H11  H   HNH1   0   0.346  -0.3420   0.8363  -1.0387
 JKK  CAK  C   CH2    0  -0.307   0.5303   1.1368   0.7576

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
 JKK  CL   CAM  single    1.737  0.020  1.737
 JKK  CAF  CAM  aromatic  1.387  0.020  1.387
 JKK  CAF  CAE  aromatic  1.387  0.020  1.387
 JKK  CAM  CAH  aromatic  1.384  0.020  1.384
 JKK  CAE  CAG  aromatic  1.388  0.020  1.388
 JKK  CAH  CAN  aromatic  1.393  0.020  1.393
 JKK  CAG  CAN  aromatic  1.391  0.020  1.391
 JKK  CAN  CAK  single    1.506  0.020  1.506
 JKK  CAK  NAL  single    1.447  0.020  1.447
 JKK  NAL  CAI  single    1.451  0.020  1.451
 JKK  CAI  CAJ  single    1.518  0.020  1.518
 JKK  CAJ  SAO  single    1.801  0.020  1.801
 JKK  OAA  SAO  deloc     1.477  0.020  1.477
 JKK  SAO  OAC  deloc     1.477  0.020  1.477
 JKK  SAO  OAB  deloc     1.476  0.020  1.476
 JKK  CAE  H1   single    0.930  0.020  1.080
 JKK  CAF  H2   single    0.930  0.020  1.080
 JKK  CAG  H3   single    0.930  0.020  1.080
 JKK  CAH  H4   single    0.930  0.020  1.080
 JKK  CAI  H5   single    0.970  0.020  1.090
 JKK  CAI  H6   single    0.970  0.020  1.090
 JKK  CAJ  H7   single    0.970  0.020  1.090
 JKK  CAJ  H8   single    0.970  0.020  1.090
 JKK  CAK  H9   single    0.970  0.020  1.090
 JKK  CAK  H10  single    0.970  0.020  1.090
 JKK  NAL  H11  single    0.890  0.020  1.040

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
 JKK  H1   CAE  CAG  120.07  3.000
 JKK  H1   CAE  CAF  119.35  3.000
 JKK  CAG  CAE  CAF  120.57  3.000
 JKK  H2   CAF  CAM  120.83  3.000
 JKK  H2   CAF  CAE  120.80  3.000
 JKK  CAM  CAF  CAE  118.36  3.000
 JKK  H3   CAG  CAN  119.66  3.000
 JKK  H3   CAG  CAE  119.70  3.000
 JKK  CAN  CAG  CAE  120.64  3.000
 JKK  H4   CAH  CAN  119.79  3.000
 JKK  H4   CAH  CAM  120.63  3.000
 JKK  CAN  CAH  CAM  119.58  3.000
 JKK  H6   CAI  H5   106.78  3.000
 JKK  H6   CAI  NAL  107.99  3.000
 JKK  H5   CAI  NAL  112.88  3.000
 JKK  H6   CAI  CAJ  109.29  3.000
 JKK  H5   CAI  CAJ  109.66  3.000
 JKK  NAL  CAI  CAJ  110.12  3.000
 JKK  H8   CAJ  H7   107.90  3.000
 JKK  H8   CAJ  SAO  107.48  3.000
 JKK  H7   CAJ  SAO  107.02  3.000
 JKK  H8   CAJ  CAI  110.32  3.000
 JKK  H7   CAJ  CAI  111.03  3.000
 JKK  SAO  CAJ  CAI  112.88  3.000
 JKK  CL   CAM  CAH  119.07  3.000
 JKK  CAH  CAM  CAF  121.79  3.000
 JKK  CL   CAM  CAF  119.14  3.000
 JKK  CAK  CAN  CAH  120.21  3.000
 JKK  CAK  CAN  CAG  120.71  3.000
 JKK  CAH  CAN  CAG  119.05  3.000
 JKK  H11  NAL  CAK  109.02  3.000
 JKK  H11  NAL  CAI  109.41  3.000
 JKK  CAK  NAL  CAI  112.75  3.000
 JKK  OAC  SAO  OAB  113.14  3.000
 JKK  OAB  SAO  OAA  113.02  3.000
 JKK  OAC  SAO  OAA  113.04  3.000
 JKK  OAB  SAO  CAJ  105.22  3.000
 JKK  OAC  SAO  CAJ  105.67  3.000
 JKK  OAA  SAO  CAJ  105.85  3.000
 JKK  H10  CAK  H9   105.70  3.000
 JKK  H10  CAK  NAL  113.43  3.000
 JKK  H9   CAK  NAL  107.72  3.000
 JKK  H10  CAK  CAN  109.16  3.000
 JKK  H9   CAK  CAN  108.54  3.000
 JKK  NAL  CAK  CAN  111.99  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
 JKK  CONST_01  CAH  CAM  CAF  CAE     0.00   0.0  0
 JKK  CONST_02  CAH  CAN  CAG  CAE     0.00   0.0  0
 JKK  CONST_03  CAN  CAH  CAM  CAF     0.00   0.0  0
 JKK  CONST_04  CAN  CAG  CAE  CAF     0.00   0.0  0
 JKK  CONST_05  CAM  CAF  CAE  CAG     0.00   0.0  0
 JKK  CONST_06  CAM  CAH  CAN  CAG     0.00   0.0  0
 JKK  CONST_07  CL   CAM  CAF  CAE   180.00   0.0  0
 JKK  CONST_08  CAK  CAN  CAG  CAE   180.00   0.0  0
 JKK  CONST_09  CAM  CAH  CAN  CAK   180.00   0.0  0
 JKK  CONST_10  CL   CAM  CAH  CAN   180.00   0.0  0
 JKK  CONST_11  H4   CAH  CAM  CAF   180.00   0.0  0
 JKK  CONST_12  H3   CAG  CAE  CAF   180.00   0.0  0
 JKK  CONST_13  H2   CAF  CAE  CAG   180.00   0.0  0
 JKK  CONST_14  H1   CAE  CAF  CAM   180.00   0.0  0
 JKK  Var_01    NAL  CAK  CAN  CAG   142.43  30.0  2
 JKK  Var_02    CAN  CAK  NAL  CAI   172.68  30.0  1
 JKK  Var_03    OAA  SAO  CAJ  CAI    60.03  30.0  3
 JKK  Var_04    CAK  NAL  CAI  CAJ  -179.06  30.0  1
 JKK  Var_05    SAO  CAJ  CAI  NAL   174.62  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
 JKK  plan-1  CAE  0.020
 JKK  plan-1  CAF  0.020
 JKK  plan-1  CAG  0.020
 JKK  plan-1  CAH  0.020
 JKK  plan-1  CAM  0.020
 JKK  plan-1  CAN  0.020
 JKK  plan-1  CL   0.020
 JKK  plan-1  H1   0.020
 JKK  plan-1  H2   0.020
 JKK  plan-1  H3   0.020
 JKK  plan-1  H4   0.020
 JKK  plan-1  CAK  0.020

