# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 05:18:18 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: 2-[(4-chlorobenzyl)amino]ethanesulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[S](=O)(=O)CCNCc1ccc(Cl)cc1
#
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
 MFY  MFY  '2-[(4-chlorobenzyl)amino]ethanesulfonic acid'  ligand  26  15  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MFY
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
 MFY  CAG  C   CR16   0  -0.320  -2.8270   1.2019  -0.9220
 MFY  CAE  C   CR16   0  -0.197  -4.1517   0.9926  -0.5596
 MFY  CAM  C   CR6    0  -0.056  -4.4976  -0.1961   0.0598
 MFY  CL   CL  CL     0  -0.136  -6.1482  -0.4724   0.5200
 MFY  CAF  C   CR16   0  -0.198  -3.5451  -1.1709   0.3207
 MFY  CAH  C   CR16   0  -0.292  -2.2294  -0.9434  -0.0489
 MFY  CAN  C   CR6    0   0.099  -1.8524   0.2408  -0.6797
 MFY  CAK  C   CH2    0  -0.317  -0.4245   0.4579  -1.1031
 MFY  NAL  N   NH1    0  -0.594   0.5009   0.1034  -0.0453
 MFY  CAI  C   CH2    0  -0.258   1.8873   0.1761  -0.4695
 MFY  CAJ  C   CH2    0  -0.647   2.8050  -0.2251   0.6716
 MFY  SAO  S   S      0   1.394   4.5352  -0.3128   0.1799
 MFY  OAC  O   OS     0  -0.770   4.8893   1.0368  -0.3047
 MFY  OAB  O   OS    -1  -0.767   5.2679  -0.6964   1.4029
 MFY  OAA  O   OS     0  -0.770   4.5958  -1.3404  -0.8793
 MFY  H1   H   HCR6   0   0.260  -2.5543   2.1348  -1.4007
 MFY  H2   H   HCR6   0   0.277  -4.8987   1.7501  -0.7549
 MFY  H3   H   HCR6   0   0.276  -3.8255  -2.0959   0.8063
 MFY  H4   H   HCR6   0   0.257  -1.4816  -1.6974   0.1598
 MFY  H5   H   HCH2   0   0.243  -0.2072  -0.1835  -1.9637
 MFY  H6   H   HCH2   0   0.218  -0.3022   1.4916  -1.4588
 MFY  H7   H   HNH1   0   0.344   0.3565   0.7309   0.7377
 MFY  H9   H   HCH2   0   0.228   2.0216  -0.5197  -1.3016
 MFY  H10  H   HCH2   0   0.204   2.1697   1.1723  -0.8379
 MFY  H11  H   HCH2   0   0.260   2.7395   0.4879   1.4973
 MFY  H12  H   HCH2   0   0.261   2.5259  -1.2092   1.0534

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
 MFY  CL   CAM  single    1.736  0.020  1.736
 MFY  CAM  CAE  aromatic  1.384  0.020  1.384
 MFY  CAM  CAF  aromatic  1.388  0.020  1.388
 MFY  CAE  CAG  aromatic  1.389  0.020  1.389
 MFY  CAF  CAH  aromatic  1.385  0.020  1.385
 MFY  CAG  CAN  aromatic  1.390  0.020  1.390
 MFY  CAH  CAN  aromatic  1.394  0.020  1.394
 MFY  CAN  CAK  single    1.505  0.020  1.505
 MFY  CAK  NAL  single    1.449  0.020  1.449
 MFY  NAL  CAI  single    1.452  0.020  1.452
 MFY  CAI  CAJ  single    1.518  0.020  1.518
 MFY  CAJ  SAO  single    1.801  0.020  1.801
 MFY  OAA  SAO  deloc     1.477  0.020  1.477
 MFY  SAO  OAC  deloc     1.477  0.020  1.477
 MFY  SAO  OAB  deloc     1.476  0.020  1.476
 MFY  CAG  H1   single    0.930  0.020  1.080
 MFY  CAE  H2   single    0.930  0.020  1.080
 MFY  CAF  H3   single    0.930  0.020  1.080
 MFY  CAH  H4   single    0.930  0.020  1.080
 MFY  CAK  H5   single    0.970  0.020  1.090
 MFY  CAK  H6   single    0.970  0.020  1.090
 MFY  NAL  H7   single    0.890  0.020  1.040
 MFY  CAI  H9   single    0.970  0.020  1.090
 MFY  CAI  H10  single    0.970  0.020  1.090
 MFY  CAJ  H11  single    0.970  0.020  1.090
 MFY  CAJ  H12  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
 MFY  H1   CAG  CAN  119.73  3.000
 MFY  H1   CAG  CAE  119.01  3.000
 MFY  CAN  CAG  CAE  121.26  3.000
 MFY  H2   CAE  CAM  120.64  3.000
 MFY  H2   CAE  CAG  120.39  3.000
 MFY  CAM  CAE  CAG  118.97  3.000
 MFY  CAF  CAM  CL   119.41  3.000
 MFY  CAF  CAM  CAE  121.05  3.000
 MFY  CL   CAM  CAE  119.54  3.000
 MFY  H3   CAF  CAH  120.42  3.000
 MFY  H3   CAF  CAM  120.48  3.000
 MFY  CAH  CAF  CAM  119.10  3.000
 MFY  H4   CAH  CAN  119.49  3.000
 MFY  H4   CAH  CAF  119.37  3.000
 MFY  CAN  CAH  CAF  121.14  3.000
 MFY  CAK  CAN  CAH  120.43  3.000
 MFY  CAK  CAN  CAG  121.09  3.000
 MFY  CAH  CAN  CAG  118.47  3.000
 MFY  H6   CAK  H5   105.91  3.000
 MFY  H6   CAK  NAL  113.25  3.000
 MFY  H5   CAK  NAL  107.67  3.000
 MFY  H6   CAK  CAN  109.39  3.000
 MFY  H5   CAK  CAN  108.96  3.000
 MFY  NAL  CAK  CAN  111.42  3.000
 MFY  H7   NAL  CAI  109.31  3.000
 MFY  H7   NAL  CAK  108.74  3.000
 MFY  CAI  NAL  CAK  112.60  3.000
 MFY  H10  CAI  H9   106.87  3.000
 MFY  H10  CAI  CAJ  109.64  3.000
 MFY  H9   CAI  CAJ  109.25  3.000
 MFY  H10  CAI  NAL  112.88  3.000
 MFY  H9   CAI  NAL  107.94  3.000
 MFY  CAJ  CAI  NAL  110.15  3.000
 MFY  H12  CAJ  H11  107.96  3.000
 MFY  H12  CAJ  SAO  107.30  3.000
 MFY  H11  CAJ  SAO  107.20  3.000
 MFY  H12  CAJ  CAI  110.27  3.000
 MFY  H11  CAJ  CAI  111.05  3.000
 MFY  SAO  CAJ  CAI  112.85  3.000
 MFY  OAA  SAO  OAB  113.13  3.000
 MFY  OAB  SAO  OAC  112.96  3.000
 MFY  OAA  SAO  OAC  112.99  3.000
 MFY  OAB  SAO  CAJ  105.26  3.000
 MFY  OAC  SAO  CAJ  105.99  3.000
 MFY  OAA  SAO  CAJ  105.61  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
 MFY  CONST_01  CAF  CAM  CAE  CAG     0.00   0.0  0
 MFY  CONST_02  CAF  CAH  CAN  CAG     0.00   0.0  0
 MFY  CONST_03  CAH  CAF  CAM  CAE     0.00   0.0  0
 MFY  CONST_04  CAH  CAN  CAG  CAE     0.00   0.0  0
 MFY  CONST_05  CAN  CAG  CAE  CAM     0.00   0.0  0
 MFY  CONST_06  CAN  CAH  CAF  CAM     0.00   0.0  0
 MFY  CONST_07  CL   CAM  CAE  CAG   180.00   0.0  0
 MFY  CONST_08  CAK  CAN  CAG  CAE   180.00   0.0  0
 MFY  CONST_09  CAH  CAF  CAM  CL    180.00   0.0  0
 MFY  CONST_10  CAK  CAN  CAH  CAF   180.00   0.0  0
 MFY  CONST_11  H4   CAH  CAN  CAG   180.00   0.0  0
 MFY  CONST_12  H3   CAF  CAM  CAE   180.00   0.0  0
 MFY  CONST_13  H1   CAG  CAE  CAM   180.00   0.0  0
 MFY  CONST_14  H2   CAE  CAM  CAF   180.00   0.0  0
 MFY  Var_01    NAL  CAK  CAN  CAG   134.15  30.0  2
 MFY  Var_02    CAI  NAL  CAK  CAN   174.27  30.0  3
 MFY  Var_03    CAJ  CAI  NAL  CAK  -179.16  30.0  3
 MFY  Var_04    SAO  CAJ  CAI  NAL   174.52  30.0  3
 MFY  Var_05    OAA  SAO  CAJ  CAI   -60.66  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
 MFY  plan-1  CAG  0.020
 MFY  plan-1  CAE  0.020
 MFY  plan-1  CAM  0.020
 MFY  plan-1  CL   0.020
 MFY  plan-1  CAF  0.020
 MFY  plan-1  CAH  0.020
 MFY  plan-1  CAN  0.020
 MFY  plan-1  CAK  0.020
 MFY  plan-1  H1   0.020
 MFY  plan-1  H2   0.020
 MFY  plan-1  H3   0.020
 MFY  plan-1  H4   0.020

