# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 18 01:01:56 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: 2-[(3-bromobenzyl)amino]ethanesulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[S](=O)(=O)CCNCc1cccc(Br)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
 0V8  0V8  '2-[(3-bromobenzyl)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_0V8
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
 0V8  CAE  C   CR16   0  -0.235   2.5161   2.3329  -0.9318
 0V8  CAF  C   CR16   0  -0.248   3.6748   1.6893  -0.5146
 0V8  CAG  C   CR16   0  -0.285   1.2740   1.9276  -0.4702
 0V8  CAH  C   CR16   0  -0.289   2.3195   0.2128   0.8428
 0V8  CAI  C   CH2    0  -0.257  -2.5177   0.1658   0.4394
 0V8  CAJ  C   CH2    0  -0.648  -3.5273   0.1560  -0.6936
 0V8  CAM  C   CR6    0  -0.091   3.5564   0.6321   0.3729
 0V8  CAN  C   CR6    0   0.092   1.1646   0.8660   0.4255
 0V8  NAL  N   NH1    0  -0.595  -1.1874   0.4304  -0.0781
 0V8  OAA  O   OS    -1  -0.767  -6.0468  -0.0323  -1.3476
 0V8  OAB  O   OS     0  -0.770  -5.2898  -1.2409   0.6608
 0V8  OAC  O   OS     0  -0.770  -5.4765   1.2146   0.7002
 0V8  SAO  S   S      0   1.395  -5.2280   0.0115  -0.1198
 0V8  BR   BR  BR     0  -0.054   5.1152  -0.2693   0.9529
 0V8  H1   H   HCR6   0   0.266   2.5916   3.1599  -1.6255
 0V8  H2   H   HCR6   0   0.278   4.6405   2.0116  -0.8796
 0V8  H3   H   HCR6   0   0.255   0.3794   2.4336  -0.8087
 0V8  H4   H   HCR6   0   0.273   2.2452  -0.6188   1.5327
 0V8  H5   H   HCH2   0   0.228  -2.7679   0.9620   1.1454
 0V8  H6   H   HCH2   0   0.205  -2.5782  -0.7802   0.9954
 0V8  H7   H   HCH2   0   0.262  -3.4588   1.0786  -1.2739
 0V8  H8   H   HCH2   0   0.260  -3.3460  -0.6806  -1.3730
 0V8  H9   H   HCH2   0   0.220  -0.0807  -0.5147   1.4868
 0V8  H10  H   HCH2   0   0.246  -0.4937   1.1697   1.7215
 0V8  H11  H   HNH1   0   0.345  -0.9458  -0.2810  -0.7587
 0V8  CAK  C   CH2    0  -0.313  -0.1793   0.4467   0.9612

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
 0V8  OAB  SAO  deloc     1.477  0.020  1.477
 0V8  OAC  SAO  deloc     1.477  0.020  1.477
 0V8  SAO  OAA  deloc     1.476  0.020  1.476
 0V8  SAO  CAJ  single    1.801  0.020  1.801
 0V8  CAJ  CAI  single    1.518  0.020  1.518
 0V8  CAI  NAL  single    1.452  0.020  1.452
 0V8  NAL  CAK  single    1.448  0.020  1.448
 0V8  CAK  CAN  single    1.506  0.020  1.506
 0V8  CAN  CAG  aromatic  1.393  0.020  1.393
 0V8  CAN  CAH  aromatic  1.391  0.020  1.391
 0V8  CAG  CAE  aromatic  1.386  0.020  1.386
 0V8  CAH  CAM  aromatic  1.388  0.020  1.388
 0V8  CAE  CAF  aromatic  1.390  0.020  1.390
 0V8  CAM  CAF  aromatic  1.385  0.020  1.385
 0V8  CAM  BR   single    1.892  0.020  1.892
 0V8  CAE  H1   single    0.930  0.020  1.080
 0V8  CAF  H2   single    0.930  0.020  1.080
 0V8  CAG  H3   single    0.930  0.020  1.080
 0V8  CAH  H4   single    0.930  0.020  1.080
 0V8  CAI  H5   single    0.970  0.020  1.090
 0V8  CAI  H6   single    0.970  0.020  1.090
 0V8  CAJ  H7   single    0.970  0.020  1.090
 0V8  CAJ  H8   single    0.970  0.020  1.090
 0V8  CAK  H9   single    0.970  0.020  1.090
 0V8  CAK  H10  single    0.970  0.020  1.090
 0V8  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
 0V8  H1   CAE  CAG  119.97  3.000
 0V8  H1   CAE  CAF  119.23  3.000
 0V8  CAG  CAE  CAF  120.80  3.000
 0V8  H2   CAF  CAM  121.33  3.000
 0V8  H2   CAF  CAE  120.34  3.000
 0V8  CAM  CAF  CAE  118.33  3.000
 0V8  H3   CAG  CAN  119.50  3.000
 0V8  H3   CAG  CAE  120.01  3.000
 0V8  CAN  CAG  CAE  120.49  3.000
 0V8  H4   CAH  CAN  119.65  3.000
 0V8  H4   CAH  CAM  120.58  3.000
 0V8  CAN  CAH  CAM  119.77  3.000
 0V8  H6   CAI  H5   106.72  3.000
 0V8  H6   CAI  NAL  112.81  3.000
 0V8  H5   CAI  NAL  107.89  3.000
 0V8  H6   CAI  CAJ  109.60  3.000
 0V8  H5   CAI  CAJ  109.55  3.000
 0V8  NAL  CAI  CAJ  110.16  3.000
 0V8  H8   CAJ  H7   107.81  3.000
 0V8  H8   CAJ  SAO  107.06  3.000
 0V8  H7   CAJ  SAO  107.24  3.000
 0V8  H8   CAJ  CAI  111.02  3.000
 0V8  H7   CAJ  CAI  110.46  3.000
 0V8  SAO  CAJ  CAI  113.01  3.000
 0V8  BR   CAM  CAH  119.11  3.000
 0V8  BR   CAM  CAF  119.31  3.000
 0V8  CAH  CAM  CAF  121.58  3.000
 0V8  CAK  CAN  CAH  120.22  3.000
 0V8  CAH  CAN  CAG  119.04  3.000
 0V8  CAK  CAN  CAG  120.72  3.000
 0V8  H11  NAL  CAK  108.90  3.000
 0V8  H11  NAL  CAI  109.26  3.000
 0V8  CAK  NAL  CAI  112.59  3.000
 0V8  OAC  SAO  OAB  112.97  3.000
 0V8  OAC  SAO  OAA  113.11  3.000
 0V8  OAB  SAO  OAA  113.03  3.000
 0V8  OAA  SAO  CAJ  105.14  3.000
 0V8  OAC  SAO  CAJ  105.69  3.000
 0V8  OAB  SAO  CAJ  106.02  3.000
 0V8  H10  CAK  H9   105.72  3.000
 0V8  H10  CAK  NAL  107.81  3.000
 0V8  H9   CAK  NAL  113.30  3.000
 0V8  H10  CAK  CAN  108.61  3.000
 0V8  H9   CAK  CAN  109.46  3.000
 0V8  NAL  CAK  CAN  111.66  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
 0V8  CONST_01  CAH  CAN  CAG  CAE     0.00   0.0  0
 0V8  CONST_02  CAH  CAM  CAF  CAE     0.00   0.0  0
 0V8  CONST_03  CAN  CAG  CAE  CAF     0.00   0.0  0
 0V8  CONST_04  CAN  CAH  CAM  CAF     0.00   0.0  0
 0V8  CONST_05  CAM  CAH  CAN  CAG     0.00   0.0  0
 0V8  CONST_06  CAM  CAF  CAE  CAG     0.00   0.0  0
 0V8  CONST_07  CAK  CAN  CAG  CAE   180.00   0.0  0
 0V8  CONST_08  BR   CAM  CAF  CAE   180.00   0.0  0
 0V8  CONST_09  CAM  CAH  CAN  CAK   180.00   0.0  0
 0V8  CONST_10  BR   CAM  CAH  CAN   180.00   0.0  0
 0V8  CONST_11  H3   CAG  CAE  CAF   180.00   0.0  0
 0V8  CONST_12  H4   CAH  CAM  CAF   180.00   0.0  0
 0V8  CONST_13  H2   CAF  CAE  CAG   180.00   0.0  0
 0V8  CONST_14  H1   CAE  CAF  CAM   180.00   0.0  0
 0V8  Var_01    NAL  CAK  CAN  CAG    42.75  30.0  1
 0V8  Var_02    CAN  CAK  NAL  CAI  -173.95  30.0  3
 0V8  Var_03    OAB  SAO  CAJ  CAI   -57.98  30.0  3
 0V8  Var_04    CAK  NAL  CAI  CAJ  -179.79  30.0  3
 0V8  Var_05    SAO  CAJ  CAI  NAL  -173.79  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
 0V8  plan-1  CAE  0.020
 0V8  plan-1  CAF  0.020
 0V8  plan-1  CAG  0.020
 0V8  plan-1  CAH  0.020
 0V8  plan-1  CAM  0.020
 0V8  plan-1  CAN  0.020
 0V8  plan-1  BR   0.020
 0V8  plan-1  H1   0.020
 0V8  plan-1  H2   0.020
 0V8  plan-1  H3   0.020
 0V8  plan-1  H4   0.020
 0V8  plan-1  CAK  0.020

