# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jul 20 22:09:41 2021
#   Inital geometry file: a 73 line input string
#   Ligand name: (2S)-3-amino-2-(4-chlorophenyl)-2-hydroxypropane-1-sulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC[C@](O)(C[S](O)(=O)=O)c1ccc(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
 2BQ  2BQ  '(2S)-3-amino-2-(4-chlorophenyl)-2-hydroxypropane-1-sulfonic acid'  ligand  28  16  .  2021-08-04  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2BQ
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
 2BQ  CL   CL  CL    0  -0.122  -51.1062  23.6515  -22.8679
 2BQ  C3   C   CR6   0  -0.046  -50.3578  22.8709  -24.2201
 2BQ  C2   C   CR16  0  -0.197  -50.2857  21.4865  -24.2553
 2BQ  C4   C   CR16  0  -0.196  -49.8428  23.6342  -25.2532
 2BQ  C5   C   CR16  0  -0.283  -49.2446  23.0009  -26.3342
 2BQ  C6   C   CR6   0  -0.001  -49.1446  21.6151  -26.3907
 2BQ  C1   C   CR16  0  -0.304  -49.6829  20.8701  -25.3402
 2BQ  C7   C   CT    0   0.176  -48.5317  20.9170  -27.6000
 2BQ  O4   O   OH1   0  -0.655  -48.0015  21.8263  -28.5208
 2BQ  C8   C   CH2   0  -0.266  -49.6334  20.1338  -28.3385
 2BQ  N    N   NH2   0  -0.791  -50.7249  21.0003  -28.7242
 2BQ  C9   C   CH2   0  -0.678  -47.4659  19.8812  -27.1886
 2BQ  S    S   S     0   1.449  -46.0978  20.5216  -26.2286
 2BQ  O1   O   OS    0  -0.702  -46.6421  20.5749  -24.7272
 2BQ  O2   O   OS    0  -0.649  -45.7943  21.8743  -26.6710
 2BQ  O3   O   OS    0  -0.634  -45.0489  19.5295  -26.1879
 2BQ  H1   H   HCR6  0   0.287  -50.6933  20.8918  -23.4494
 2BQ  H2   H   HCR6  0   0.284  -49.9075  24.7134  -25.2259
 2BQ  H3   H   HCR6  0   0.267  -48.8617  23.6106  -27.1402
 2BQ  H4   H   HCR6  0   0.275  -49.6436  19.7876  -25.3514
 2BQ  H5   H   HOH1  0   0.452  -47.2358  22.2674  -28.1312
 2BQ  H6   H   HCH2  0   0.211  -49.9359  19.2845  -27.7114
 2BQ  H7   H   HCH2  0   0.250  -49.1876  19.7072  -29.2406
 2BQ  H8   H   HNH2  0   0.357  -51.3132  20.5137  -29.3876
 2BQ  H9   H   HNH2  0   0.348  -51.3128  21.1943  -27.9232
 2BQ  H11  H   HCH2  0   0.324  -47.8757  19.0468  -26.6180
 2BQ  H12  H   HCH2  0   0.342  -47.0020  19.4667  -28.0872
 2BQ  H10  H   H     0   0.501  -47.2403  21.3255  -24.5723

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
 2BQ  N   C8   single    1.446  0.020  1.446
 2BQ  C8  C7   single    1.540  0.020  1.540
 2BQ  O4  C7   single    1.398  0.020  1.398
 2BQ  C7  C9   single    1.542  0.020  1.542
 2BQ  C7  C6   single    1.525  0.020  1.525
 2BQ  C9  S    single    1.790  0.020  1.790
 2BQ  O2  S    double    1.455  0.020  1.455
 2BQ  C6  C5   aromatic  1.390  0.020  1.390
 2BQ  C6  C1   aromatic  1.396  0.020  1.396
 2BQ  C5  C4   aromatic  1.388  0.020  1.388
 2BQ  S   O3   double    1.444  0.020  1.444
 2BQ  S   O1   single    1.598  0.020  1.598
 2BQ  C1  C2   aromatic  1.386  0.020  1.386
 2BQ  C4  C3   aromatic  1.384  0.020  1.384
 2BQ  C2  C3   aromatic  1.387  0.020  1.387
 2BQ  C3  CL   single    1.731  0.020  1.731
 2BQ  C2  H1   single    0.930  0.020  1.080
 2BQ  C4  H2   single    0.930  0.020  1.080
 2BQ  C5  H3   single    0.930  0.020  1.080
 2BQ  C1  H4   single    0.930  0.020  1.080
 2BQ  O4  H5   single    0.850  0.020  0.980
 2BQ  C8  H6   single    0.970  0.020  1.090
 2BQ  C8  H7   single    0.970  0.020  1.090
 2BQ  N   H8   single    0.890  0.020  1.040
 2BQ  N   H9   single    0.890  0.020  1.040
 2BQ  C9  H11  single    0.970  0.020  1.090
 2BQ  C9  H12  single    0.970  0.020  1.090
 2BQ  O1  H10  single    0.850  0.020  0.980

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
 2BQ  C4   C3  C2   120.82  3.000
 2BQ  C2   C3  CL   119.50  3.000
 2BQ  C4   C3  CL   119.68  3.000
 2BQ  H1   C2  C1   120.19  3.000
 2BQ  H1   C2  C3   120.70  3.000
 2BQ  C1   C2  C3   119.11  3.000
 2BQ  H2   C4  C5   120.04  3.000
 2BQ  H2   C4  C3   120.61  3.000
 2BQ  C5   C4  C3   119.34  3.000
 2BQ  H3   C5  C6   120.43  3.000
 2BQ  H3   C5  C4   118.42  3.000
 2BQ  C6   C5  C4   121.14  3.000
 2BQ  C7   C6  C1   120.49  3.000
 2BQ  C1   C6  C5   118.27  3.000
 2BQ  C7   C6  C5   121.16  3.000
 2BQ  H4   C1  C6   120.77  3.000
 2BQ  H4   C1  C2   117.92  3.000
 2BQ  C6   C1  C2   121.30  3.000
 2BQ  C9   C7  C8   106.30  3.000
 2BQ  C9   C7  O4   110.51  3.000
 2BQ  C8   C7  O4   106.62  3.000
 2BQ  C9   C7  C6   111.95  3.000
 2BQ  O4   C7  C6   112.14  3.000
 2BQ  C8   C7  C6   109.00  3.000
 2BQ  H5   O4  C7   109.39  3.000
 2BQ  H7   C8  H6   106.36  3.000
 2BQ  H7   C8  N    108.76  3.000
 2BQ  H6   C8  N    114.06  3.000
 2BQ  H7   C8  C7   107.61  3.000
 2BQ  H6   C8  C7   108.45  3.000
 2BQ  N    C8  C7   111.29  3.000
 2BQ  H9   N   H8   105.87  3.000
 2BQ  H9   N   C8   110.01  3.000
 2BQ  H8   N   C8   109.01  3.000
 2BQ  H12  C9  H11  107.43  3.000
 2BQ  H12  C9  S    104.61  3.000
 2BQ  H11  C9  S    106.28  3.000
 2BQ  H12  C9  C7   109.19  3.000
 2BQ  H11  C9  C7   113.18  3.000
 2BQ  S    C9  C7   115.53  3.000
 2BQ  O3   S   O2   119.71  3.000
 2BQ  O3   S   O1   104.11  3.000
 2BQ  O2   S   O1   109.01  3.000
 2BQ  O1   S   C9   104.80  3.000
 2BQ  O3   S   C9   108.93  3.000
 2BQ  O2   S   C9   109.21  3.000
 2BQ  H10  O1  S    112.65  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
 2BQ  CONST_01  C6  C5  C4  C3    0.00   0.0  0
 2BQ  CONST_02  C6  C1  C2  C3    0.00   0.0  0
 2BQ  CONST_03  C5  C6  C1  C2    0.00   0.0  0
 2BQ  CONST_04  C5  C4  C3  C2    0.00   0.0  0
 2BQ  CONST_05  C1  C6  C5  C4    0.00   0.0  0
 2BQ  CONST_06  C1  C2  C3  C4    0.00   0.0  0
 2BQ  CONST_07  C5  C4  C3  CL  180.00   0.0  0
 2BQ  CONST_08  C1  C2  C3  CL  180.00   0.0  0
 2BQ  CONST_09  C7  C6  C1  C2  180.00   0.0  0
 2BQ  CONST_10  C7  C6  C5  C4  180.00   0.0  0
 2BQ  CONST_11  H3  C5  C4  C3  180.00   0.0  0
 2BQ  CONST_12  H4  C1  C2  C3  180.00   0.0  0
 2BQ  CONST_13  H2  C4  C3  C2  180.00   0.0  0
 2BQ  CONST_14  H1  C2  C3  C4  180.00   0.0  0
 2BQ  Var_01    O2  S   C9  C7  -34.40  30.0  3
 2BQ  Var_02    H8  N   C8  C7  166.58  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 2BQ  chir_01  C7  O4  C9  C6  negativ

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
 2BQ  plan-1  CL  0.020
 2BQ  plan-1  C3  0.020
 2BQ  plan-1  C2  0.020
 2BQ  plan-1  C4  0.020
 2BQ  plan-1  C5  0.020
 2BQ  plan-1  C6  0.020
 2BQ  plan-1  C1  0.020
 2BQ  plan-1  C7  0.020
 2BQ  plan-1  H1  0.020
 2BQ  plan-1  H2  0.020
 2BQ  plan-1  H3  0.020
 2BQ  plan-1  H4  0.020

