# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 10:03:09 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: 2-[(phenylcarbonyl)amino]ethanesulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[S](=O)(=O)CCNC(=O)c1ccccc1
#
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
 BSA  BSA  '2-[(phenylcarbonyl)amino]ethanesulfonic acid'  ligand  25  15  .  2021-08-06  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BSA
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
 BSA  C1    C  CR6    0  -0.028  -2.6937  -0.0594  -0.1175
 BSA  C2    C  CR16   0  -0.271  -3.7177  -0.9106  -0.5277
 BSA  C3    C  CR16   0  -0.242  -5.0395  -0.4982  -0.4639
 BSA  C4    C  CR16   0  -0.252  -5.3499   0.7786  -0.0120
 BSA  C5    C  CR16   0  -0.241  -4.3331   1.6396   0.3774
 BSA  C6    C  CR16   0  -0.294  -3.0105   1.2221   0.3288
 BSA  C7    C  CH2    0  -0.634   1.7728   0.5275  -0.2985
 BSA  S8    S  S      0   1.394   3.5256   0.1117  -0.3366
 BSA  N9    N  NH1    0  -0.643  -0.4182  -0.0357   0.6740
 BSA  C10   C  CH2    0  -0.287   0.9922  -0.3525   0.6699
 BSA  O11   O  OS    -1  -0.763   4.1334   1.0776  -1.2719
 BSA  O12   O  OS     0  -0.768   3.5885  -1.2832  -0.8173
 BSA  C13   C  C      0   0.525  -1.2840  -0.5492  -0.2148
 BSA  O14   O  O      0  -0.490  -0.9602  -1.3823  -1.0514
 BSA  O15   O  OS     0  -0.769   4.0037   0.2636   1.0524
 BSA  H2    H  HCR6   0   0.260  -3.4782  -1.9022  -0.8881
 BSA  H3    H  HCR6   0   0.262  -5.8291  -1.1725  -0.7693
 BSA  H4    H  HCR6   0   0.264  -6.3814   1.1028   0.0322
 BSA  H5    H  HCR6   0   0.264  -4.5682   2.6401   0.7154
 BSA  H6    H  HCR6   0   0.259  -2.2315   1.9173   0.6173
 BSA  H71   H  HCH2   0   0.265   1.6859   1.5793  -0.0200
 BSA  H72   H  HCH2   0   0.267   1.3940   0.4125  -1.3156
 BSA  HN9   H  HNH1   0   0.410  -0.7492   0.6030   1.3777
 BSA  H101  H  HCH2   0   0.251   1.1236  -1.4027   0.4118
 BSA  H102  H  HCH2   0   0.260   1.3633  -0.2128   1.6835

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
 BSA  C1   C2    aromatic  1.393  0.020  1.393
 BSA  C1   C6    aromatic  1.393  0.020  1.393
 BSA  C1   C13   single    1.495  0.020  1.495
 BSA  C2   C3    aromatic  1.386  0.020  1.386
 BSA  C2   H2    single    0.930  0.020  1.080
 BSA  C3   C4    aromatic  1.390  0.020  1.390
 BSA  C3   H3    single    0.930  0.020  1.080
 BSA  C4   C5    aromatic  1.388  0.020  1.388
 BSA  C4   H4    single    0.930  0.020  1.080
 BSA  C5   C6    aromatic  1.388  0.020  1.388
 BSA  C5   H5    single    0.930  0.020  1.080
 BSA  C6   H6    single    0.930  0.020  1.080
 BSA  C7   S8    single    1.802  0.020  1.802
 BSA  C7   C10   single    1.524  0.020  1.524
 BSA  C7   H71   single    0.970  0.020  1.090
 BSA  C7   H72   single    0.970  0.020  1.090
 BSA  S8   O11   deloc     1.475  0.020  1.475
 BSA  S8   O12   deloc     1.477  0.020  1.477
 BSA  S8   O15   deloc     1.477  0.020  1.477
 BSA  N9   C10   single    1.446  0.020  1.446
 BSA  N9   C13   single    1.343  0.020  1.343
 BSA  N9   HN9   single    0.860  0.020  1.020
 BSA  C10  H101  single    0.970  0.020  1.090
 BSA  C10  H102  single    0.970  0.020  1.090
 BSA  C13  O14   double    1.224  0.020  1.224

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
 BSA  C13   C1   C6    122.44  3.000
 BSA  C13   C1   C2    118.26  3.000
 BSA  C6    C1   C2    119.27  3.000
 BSA  H2    C2   C3    119.94  3.000
 BSA  H2    C2   C1    119.68  3.000
 BSA  C3    C2   C1    120.37  3.000
 BSA  H3    C3   C4    120.09  3.000
 BSA  H3    C3   C2    119.83  3.000
 BSA  C4    C3   C2    120.09  3.000
 BSA  H4    C4   C5    120.07  3.000
 BSA  H4    C4   C3    120.09  3.000
 BSA  C5    C4   C3    119.84  3.000
 BSA  H5    C5   C6    119.75  3.000
 BSA  H5    C5   C4    120.14  3.000
 BSA  C6    C5   C4    120.11  3.000
 BSA  H6    C6   C5    118.88  3.000
 BSA  H6    C6   C1    120.79  3.000
 BSA  C5    C6   C1    120.31  3.000
 BSA  H72   C7   H71   108.16  3.000
 BSA  H72   C7   C10   110.71  3.000
 BSA  H71   C7   C10   110.71  3.000
 BSA  H72   C7   S8    107.07  3.000
 BSA  H71   C7   S8    107.77  3.000
 BSA  C10   C7   S8    112.25  3.000
 BSA  O15   S8   O12   112.92  3.000
 BSA  O15   S8   O11   113.30  3.000
 BSA  O12   S8   O11   113.24  3.000
 BSA  O15   S8   C7    105.74  3.000
 BSA  O12   S8   C7    105.44  3.000
 BSA  O11   S8   C7    105.25  3.000
 BSA  HN9   N9   C13   119.57  3.000
 BSA  HN9   N9   C10   117.51  3.000
 BSA  C13   N9   C10   122.91  3.000
 BSA  H102  C10  H101  107.65  3.000
 BSA  H102  C10  N9    107.57  3.000
 BSA  H101  C10  N9    109.25  3.000
 BSA  H102  C10  C7    110.06  3.000
 BSA  H101  C10  C7    110.14  3.000
 BSA  N9    C10  C7    112.03  3.000
 BSA  O14   C13  N9    122.82  3.000
 BSA  O14   C13  C1    121.11  3.000
 BSA  N9    C13  C1    116.07  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
 BSA  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 BSA  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 BSA  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 BSA  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 BSA  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 BSA  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 BSA  CONST_07  C13  C1   C2   C3    180.00   0.0  0
 BSA  CONST_08  C13  C1   C6   C5    180.00   0.0  0
 BSA  CONST_09  H3   C3   C2   C1    180.00   0.0  0
 BSA  CONST_10  H5   C5   C6   C1    180.00   0.0  0
 BSA  CONST_11  H6   C6   C1   C2    180.00   0.0  0
 BSA  CONST_12  H4   C4   C3   C2    180.00   0.0  0
 BSA  CONST_13  H2   C2   C3   C4    180.00   0.0  0
 BSA  CONST_14  C10  N9   C13  C1    180.00   0.0  0
 BSA  CONST_15  HN9  N9   C13  C1      0.00   0.0  0
 BSA  CONST_16  O14  C13  N9   C10     0.00   0.0  0
 BSA  Var_01    N9   C13  C1   C2   -151.34  30.0  2
 BSA  Var_02    C13  N9   C10  C7     84.60  30.0  2
 BSA  Var_03    N9   C10  C7   S8   -178.67  30.0  3
 BSA  Var_04    O11  S8   C7   C10  -177.95  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
 BSA  plan-1  C1   0.020
 BSA  plan-1  C2   0.020
 BSA  plan-1  C3   0.020
 BSA  plan-1  C4   0.020
 BSA  plan-1  C5   0.020
 BSA  plan-1  C6   0.020
 BSA  plan-1  C13  0.020
 BSA  plan-1  H2   0.020
 BSA  plan-1  H3   0.020
 BSA  plan-1  H4   0.020
 BSA  plan-1  H5   0.020
 BSA  plan-1  H6   0.020
 BSA  plan-2  C1   0.020
 BSA  plan-2  N9   0.020
 BSA  plan-2  C10  0.020
 BSA  plan-2  C13  0.020
 BSA  plan-2  O14  0.020
 BSA  plan-2  HN9  0.020

