# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 00:05:18 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: 2-(benzylamino)ethanesulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[S](=O)(=O)CCNCc1ccccc1
#
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
 D53  D53  '2-(benzylamino)ethanesulfonic acid'  ligand  26  14  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_D53
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
 D53  CAD  C  CR16   0  -0.271  -5.4690  -0.1705   0.5199
 D53  CAE  C  CR16   0  -0.241  -5.1357   0.9884  -0.1665
 D53  CAF  C  CR16   0  -0.241  -4.4965  -1.1390   0.7429
 D53  CAG  C  CR16   0  -0.315  -3.8374   1.1761  -0.6277
 D53  CAH  C  CR16   0  -0.288  -3.2028  -0.9482   0.2808
 D53  CAI  C  CH2    0  -0.257   0.8905   0.1376  -0.4553
 D53  CAJ  C  CH2    0  -0.647   1.8767  -0.2451   0.6342
 D53  CAM  C  CR6    0   0.088  -2.8592   0.2102  -0.4154
 D53  NAL  N  NH1    0  -0.594  -0.4655   0.0713   0.0571
 D53  OAA  O  OS     0  -0.770   3.6006  -1.3509  -0.9995
 D53  OAB  O  OS     0  -0.771   3.8902   1.0346  -0.4601
 D53  OAC  O  OS    -1  -0.767   4.3781  -0.6779   1.2407
 D53  SAN  S  S      0   1.394   3.5792  -0.3151   0.0532
 D53  H1   H  HCR6   0   0.253  -6.4784  -0.3188   0.8817
 D53  H2   H  HCR6   0   0.253  -5.8847   1.7503  -0.3414
 D53  H3   H  HCR6   0   0.252  -4.7488  -2.0454   1.2788
 D53  H4   H  HCR6   0   0.247  -3.5825   2.0861  -1.1590
 D53  H5   H  HCR6   0   0.245  -2.4460  -1.7009   0.4626
 D53  H6   H  HCH2   0   0.203   1.1499   1.1277  -0.8560
 D53  H7   H  HCH2   0   0.227   0.9740  -0.5704  -1.2840
 D53  H8   H  HCH2   0   0.260   1.8482   0.4738   1.4569
 D53  H9   H  HCH2   0   0.261   1.6296  -1.2285   1.0389
 D53  H10  H  HCH2   0   0.239  -1.3117  -0.2827  -1.7929
 D53  H11  H  HCH2   0   0.214  -1.3564   1.4127  -1.3494
 D53  H12  H  HNH1   0   0.343  -0.5618   0.7167   0.8330
 D53  CAK  C  CH2    0  -0.315  -1.4614   0.3946  -0.9453

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
 D53  CAD  CAF  aromatic  1.391  0.020  1.391
 D53  CAD  CAE  aromatic  1.388  0.020  1.388
 D53  CAF  CAH  aromatic  1.387  0.020  1.387
 D53  CAE  CAG  aromatic  1.390  0.020  1.390
 D53  CAH  CAM  aromatic  1.395  0.020  1.395
 D53  CAG  CAM  aromatic  1.391  0.020  1.391
 D53  CAM  CAK  single    1.506  0.020  1.506
 D53  CAK  NAL  single    1.450  0.020  1.450
 D53  NAL  CAI  single    1.451  0.020  1.451
 D53  CAI  CAJ  single    1.519  0.020  1.519
 D53  CAJ  SAN  single    1.800  0.020  1.800
 D53  OAB  SAN  deloc     1.477  0.020  1.477
 D53  SAN  OAA  deloc     1.477  0.020  1.477
 D53  SAN  OAC  deloc     1.476  0.020  1.476
 D53  CAD  H1   single    0.930  0.020  1.080
 D53  CAE  H2   single    0.930  0.020  1.080
 D53  CAF  H3   single    0.930  0.020  1.080
 D53  CAG  H4   single    0.930  0.020  1.080
 D53  CAH  H5   single    0.930  0.020  1.080
 D53  CAI  H6   single    0.970  0.020  1.090
 D53  CAI  H7   single    0.970  0.020  1.090
 D53  CAJ  H8   single    0.970  0.020  1.090
 D53  CAJ  H9   single    0.970  0.020  1.090
 D53  CAK  H10  single    0.970  0.020  1.090
 D53  CAK  H11  single    0.970  0.020  1.090
 D53  NAL  H12  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
 D53  H1   CAD  CAF  120.20  3.000
 D53  H1   CAD  CAE  120.26  3.000
 D53  CAF  CAD  CAE  119.54  3.000
 D53  H2   CAE  CAG  119.83  3.000
 D53  H2   CAE  CAD  120.09  3.000
 D53  CAG  CAE  CAD  120.08  3.000
 D53  H3   CAF  CAH  119.83  3.000
 D53  H3   CAF  CAD  119.96  3.000
 D53  CAH  CAF  CAD  120.20  3.000
 D53  H4   CAG  CAM  119.49  3.000
 D53  H4   CAG  CAE  119.70  3.000
 D53  CAM  CAG  CAE  120.81  3.000
 D53  H5   CAH  CAM  119.28  3.000
 D53  H5   CAH  CAF  120.02  3.000
 D53  CAM  CAH  CAF  120.69  3.000
 D53  H7   CAI  H6   106.80  3.000
 D53  H7   CAI  NAL  108.03  3.000
 D53  H6   CAI  NAL  112.98  3.000
 D53  H7   CAI  CAJ  109.33  3.000
 D53  H6   CAI  CAJ  109.59  3.000
 D53  NAL  CAI  CAJ  109.99  3.000
 D53  H9   CAJ  H8   107.92  3.000
 D53  H9   CAJ  SAN  107.37  3.000
 D53  H8   CAJ  SAN  107.04  3.000
 D53  H9   CAJ  CAI  110.24  3.000
 D53  H8   CAJ  CAI  110.94  3.000
 D53  SAN  CAJ  CAI  113.10  3.000
 D53  CAK  CAM  CAH  120.40  3.000
 D53  CAK  CAM  CAG  120.93  3.000
 D53  CAH  CAM  CAG  118.67  3.000
 D53  H12  NAL  CAK  108.79  3.000
 D53  H12  NAL  CAI  109.27  3.000
 D53  CAK  NAL  CAI  112.81  3.000
 D53  OAC  SAN  OAB  112.96  3.000
 D53  OAC  SAN  OAA  113.15  3.000
 D53  OAB  SAN  OAA  112.96  3.000
 D53  OAC  SAN  CAJ  105.17  3.000
 D53  OAA  SAN  CAJ  105.72  3.000
 D53  OAB  SAN  CAJ  106.00  3.000
 D53  H11  CAK  H10  105.95  3.000
 D53  H11  CAK  NAL  113.25  3.000
 D53  H10  CAK  NAL  107.66  3.000
 D53  H11  CAK  CAM  109.33  3.000
 D53  H10  CAK  CAM  108.87  3.000
 D53  NAL  CAK  CAM  111.53  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
 D53  CONST_01  CAM  CAH  CAF  CAD     0.00   0.0  0
 D53  CONST_02  CAM  CAG  CAE  CAD     0.00   0.0  0
 D53  CONST_03  CAH  CAF  CAD  CAE     0.00   0.0  0
 D53  CONST_04  CAH  CAM  CAG  CAE     0.00   0.0  0
 D53  CONST_05  CAG  CAE  CAD  CAF     0.00   0.0  0
 D53  CONST_06  CAG  CAM  CAH  CAF     0.00   0.0  0
 D53  CONST_07  CAK  CAM  CAG  CAE   180.00   0.0  0
 D53  CONST_08  CAK  CAM  CAH  CAF   180.00   0.0  0
 D53  CONST_09  H5   CAH  CAF  CAD   180.00   0.0  0
 D53  CONST_10  H4   CAG  CAE  CAD   180.00   0.0  0
 D53  CONST_11  H3   CAF  CAD  CAE   180.00   0.0  0
 D53  CONST_12  H2   CAE  CAD  CAF   180.00   0.0  0
 D53  CONST_13  H1   CAD  CAE  CAG   180.00   0.0  0
 D53  Var_01    NAL  CAK  CAM  CAG   134.06  30.0  2
 D53  Var_02    CAM  CAK  NAL  CAI   175.44  30.0  1
 D53  Var_03    OAB  SAN  CAJ  CAI    59.32  30.0  3
 D53  Var_04    CAK  NAL  CAI  CAJ  -178.59  30.0  1
 D53  Var_05    SAN  CAJ  CAI  NAL   175.53  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
 D53  plan-1  CAD  0.020
 D53  plan-1  CAE  0.020
 D53  plan-1  CAF  0.020
 D53  plan-1  CAG  0.020
 D53  plan-1  CAH  0.020
 D53  plan-1  CAM  0.020
 D53  plan-1  H1   0.020
 D53  plan-1  H2   0.020
 D53  plan-1  H3   0.020
 D53  plan-1  H4   0.020
 D53  plan-1  H5   0.020
 D53  plan-1  CAK  0.020

