# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 18 00:06:48 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: 2-[(3-fluorobenzyl)amino]ethanesulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[S](=O)(=O)CCNCc1cccc(F)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
 0V7  0V7  '2-[(3-fluorobenzyl)amino]ethanesulfonic acid'  ligand  26  15  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0V7
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
 0V7  OAC  O  OS    -1  -0.767  -4.8226  -0.3725  -1.3069
 0V7  SAO  S  S      0   1.394  -4.0156  -0.1847  -0.0850
 0V7  OAA  O  OS     0  -0.770  -4.2369   1.1244   0.5615
 0V7  OAB  O  OS     0  -0.771  -4.1219  -1.3160   0.8590
 0V7  CAJ  C  CH2    0  -0.646  -2.3049  -0.1787  -0.6465
 0V7  CAI  C  CH2    0  -0.258  -1.3088  -0.0093   0.4875
 0V7  NAL  N  NH1    0  -0.594   0.0461  -0.0968  -0.0258
 0V7  CAK  C  CH2    0  -0.316   1.0471   0.0220   1.0146
 0V7  CAN  C  CR6    0   0.106   2.4346  -0.1861   0.4673
 0V7  CAH  C  CR16   0  -0.473   3.4626   0.6856   0.8079
 0V7  CAM  C  CR6    0   0.539   4.7340   0.4569   0.3139
 0V7  FAD  F  F      0  -0.319   5.7166   1.3109   0.6508
 0V7  CAF  C  CR16   0  -0.425   5.0280  -0.6071  -0.5135
 0V7  CAE  C  CR16   0  -0.226   3.9935  -1.4718  -0.8526
 0V7  CAG  C  CR16   0  -0.299   2.7097  -1.2648  -0.3723
 0V7  H1   H  HCH2   0   0.261  -2.1302  -1.1229  -1.1659
 0V7  H2   H  HCH2   0   0.260  -2.2075   0.6295  -1.3755
 0V7  H3   H  HCH2   0   0.204  -1.5059   0.9351   1.0139
 0V7  H4   H  HCH2   0   0.229  -1.4487  -0.8126   1.2149
 0V7  H5   H  HNH1   0   0.344   0.1928   0.6399  -0.7065
 0V7  H7   H  HCH2   0   0.219   1.0064   0.9814   1.5515
 0V7  H8   H  HCH2   0   0.245   0.8447  -0.7507   1.7635
 0V7  H9   H  HCR6   0   0.272   3.2762   1.5377   1.4509
 0V7  H10  H  HCR6   0   0.277   6.0328  -0.7580  -0.8854
 0V7  H11  H  HCR6   0   0.265   4.1982  -2.3151  -1.4992
 0V7  H12  H  HCR6   0   0.251   1.9111  -1.9399  -0.6499

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
 0V7  FAD  CAM  single    1.345  0.020  1.345
 0V7  CAF  CAM  aromatic  1.380  0.020  1.380
 0V7  CAF  CAE  aromatic  1.390  0.020  1.390
 0V7  CAM  CAH  aromatic  1.383  0.020  1.383
 0V7  CAE  CAG  aromatic  1.386  0.020  1.386
 0V7  CAH  CAN  aromatic  1.390  0.020  1.390
 0V7  CAG  CAN  aromatic  1.394  0.020  1.394
 0V7  CAN  CAK  single    1.506  0.020  1.506
 0V7  CAK  NAL  single    1.449  0.020  1.449
 0V7  NAL  CAI  single    1.451  0.020  1.451
 0V7  CAI  CAJ  single    1.519  0.020  1.519
 0V7  CAJ  SAO  single    1.801  0.020  1.801
 0V7  OAB  SAO  deloc     1.477  0.020  1.477
 0V7  SAO  OAA  deloc     1.477  0.020  1.477
 0V7  SAO  OAC  deloc     1.476  0.020  1.476
 0V7  CAJ  H1   single    0.970  0.020  1.090
 0V7  CAJ  H2   single    0.970  0.020  1.090
 0V7  CAI  H3   single    0.970  0.020  1.090
 0V7  CAI  H4   single    0.970  0.020  1.090
 0V7  NAL  H5   single    0.890  0.020  1.040
 0V7  CAK  H7   single    0.970  0.020  1.090
 0V7  CAK  H8   single    0.970  0.020  1.090
 0V7  CAH  H9   single    0.930  0.020  1.080
 0V7  CAF  H10  single    0.930  0.020  1.080
 0V7  CAE  H11  single    0.930  0.020  1.080
 0V7  CAG  H12  single    0.930  0.020  1.080

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
 0V7  CAJ  SAO  OAB  105.68  3.000
 0V7  OAB  SAO  OAA  112.85  3.000
 0V7  CAJ  SAO  OAA  106.02  3.000
 0V7  OAA  SAO  OAC  113.15  3.000
 0V7  OAB  SAO  OAC  113.09  3.000
 0V7  CAJ  SAO  OAC  105.17  3.000
 0V7  H2   CAJ  H1   107.94  3.000
 0V7  H2   CAJ  CAI  110.92  3.000
 0V7  H1   CAJ  CAI  110.29  3.000
 0V7  H2   CAJ  SAO  107.17  3.000
 0V7  H1   CAJ  SAO  107.31  3.000
 0V7  CAI  CAJ  SAO  113.00  3.000
 0V7  H4   CAI  H3   106.85  3.000
 0V7  H4   CAI  NAL  108.10  3.000
 0V7  H3   CAI  NAL  112.87  3.000
 0V7  H4   CAI  CAJ  109.33  3.000
 0V7  H3   CAI  CAJ  109.62  3.000
 0V7  NAL  CAI  CAJ  109.96  3.000
 0V7  H5   NAL  CAK  108.82  3.000
 0V7  H5   NAL  CAI  109.20  3.000
 0V7  CAK  NAL  CAI  112.71  3.000
 0V7  H8   CAK  H7   105.95  3.000
 0V7  H8   CAK  CAN  108.75  3.000
 0V7  H7   CAK  CAN  109.39  3.000
 0V7  H8   CAK  NAL  107.79  3.000
 0V7  H7   CAK  NAL  113.35  3.000
 0V7  CAN  CAK  NAL  111.36  3.000
 0V7  CAG  CAN  CAH  119.12  3.000
 0V7  CAG  CAN  CAK  120.50  3.000
 0V7  CAH  CAN  CAK  120.37  3.000
 0V7  H9   CAH  CAM  120.01  3.000
 0V7  H9   CAH  CAN  120.74  3.000
 0V7  CAM  CAH  CAN  119.24  3.000
 0V7  CAF  CAM  FAD  118.97  3.000
 0V7  CAF  CAM  CAH  122.53  3.000
 0V7  FAD  CAM  CAH  118.50  3.000
 0V7  H10  CAF  CAE  121.36  3.000
 0V7  H10  CAF  CAM  120.77  3.000
 0V7  CAE  CAF  CAM  117.87  3.000
 0V7  H11  CAE  CAG  119.90  3.000
 0V7  H11  CAE  CAF  119.32  3.000
 0V7  CAG  CAE  CAF  120.78  3.000
 0V7  H12  CAG  CAE  120.10  3.000
 0V7  H12  CAG  CAN  119.44  3.000
 0V7  CAE  CAG  CAN  120.46  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
 0V7  CONST_01  CAF  CAM  CAH  CAN     0.00   0.0  0
 0V7  CONST_02  CAF  CAE  CAG  CAN     0.00   0.0  0
 0V7  CONST_03  CAE  CAF  CAM  CAH     0.00   0.0  0
 0V7  CONST_04  CAE  CAG  CAN  CAH     0.00   0.0  0
 0V7  CONST_05  CAG  CAE  CAF  CAM     0.00   0.0  0
 0V7  CONST_06  CAG  CAN  CAH  CAM     0.00   0.0  0
 0V7  CONST_07  CAM  CAH  CAN  CAK   180.00   0.0  0
 0V7  CONST_08  CAE  CAG  CAN  CAK   180.00   0.0  0
 0V7  CONST_09  FAD  CAM  CAH  CAN   180.00   0.0  0
 0V7  CONST_10  CAE  CAF  CAM  FAD   180.00   0.0  0
 0V7  CONST_11  H11  CAE  CAG  CAN   180.00   0.0  0
 0V7  CONST_12  H10  CAF  CAM  CAH   180.00   0.0  0
 0V7  CONST_13  H12  CAG  CAN  CAH   180.00   0.0  0
 0V7  CONST_14  H9   CAH  CAM  CAF   180.00   0.0  0
 0V7  Var_01    CAH  CAN  CAK  NAL   133.61  30.0  2
 0V7  Var_02    CAN  CAK  NAL  CAI   175.30  30.0  1
 0V7  Var_03    CAI  CAJ  SAO  OAC  -179.36  30.0  3
 0V7  Var_04    NAL  CAI  CAJ  SAO   176.48  30.0  1
 0V7  Var_05    CAK  NAL  CAI  CAJ  -178.47  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
 0V7  plan-1  CAK  0.020
 0V7  plan-1  CAN  0.020
 0V7  plan-1  CAH  0.020
 0V7  plan-1  CAM  0.020
 0V7  plan-1  FAD  0.020
 0V7  plan-1  CAF  0.020
 0V7  plan-1  CAE  0.020
 0V7  plan-1  CAG  0.020
 0V7  plan-1  H9   0.020
 0V7  plan-1  H10  0.020
 0V7  plan-1  H11  0.020
 0V7  plan-1  H12  0.020

