# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 09:50:17 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: 4-(2-azanylethyl)benzenesulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCc1ccc(cc1)[S](O)(=O)=O
#
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
 JAT  JAT  '4-(2-azanylethyl)benzenesulfonic acid'  ligand  24  13  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_JAT
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
 JAT  C11  C  CH2   0  -0.516   3.3658  -0.0906   0.6252
 JAT  C01  C  CR6   0   0.141   1.8725  -0.0561   0.4903
 JAT  C02  C  CR16  0  -0.291   1.2074   1.1623   0.3586
 JAT  C03  C  CR16  0  -0.208  -0.1665   1.2141   0.1995
 JAT  C04  C  CR6   0  -0.253  -0.8834   0.0252   0.1754
 JAT  C05  C  CR16  0  -0.203  -0.2498  -1.2032   0.3048
 JAT  C06  C  CR16  0  -0.301   1.1263  -1.2324   0.4591
 JAT  C12  C  CH2   0  -0.269   4.0565   0.0811  -0.7281
 JAT  N13  N  NH2   0  -0.799   5.5000   0.0694  -0.5610
 JAT  O08  O  OS    0  -0.641  -3.2352  -1.0800   0.6222
 JAT  O09  O  OS    0  -0.640  -3.1240   1.3933   0.3433
 JAT  O10  O  OS    0  -0.716  -2.6964  -0.1040  -1.5994
 JAT  S07  S  S     0   1.468  -2.6300   0.0767  -0.0087
 JAT  H1   H  HCH2  0   0.249   3.7009   0.7049   1.2944
 JAT  H2   H  HCH2  0   0.248   3.6754  -1.0392   1.0720
 JAT  H3   H  HCR6  0   0.268   1.7712   2.0866   0.3888
 JAT  H4   H  HCR6  0   0.286  -0.6643   2.1696   0.1050
 JAT  H5   H  HCR6  0   0.287  -0.8121  -2.1272   0.2949
 JAT  H6   H  HCR6  0   0.267   1.6256  -2.1871   0.5681
 JAT  H7   H  HCH2  0   0.203   3.6804  -0.6870  -1.4181
 JAT  H8   H  HCH2  0   0.225   3.7676   1.0455  -1.1536
 JAT  H9   H  HNH2  0   0.342   5.8020  -0.8636  -0.3086
 JAT  H10  H  HNH2  0   0.350   5.9436   0.2704  -1.4479
 JAT  H11  H  H     0   0.504  -3.6158  -0.1779  -1.9111

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
 JAT  O09  S07  double    1.450  0.020  1.450
 JAT  C03  C02  aromatic  1.384  0.020  1.384
 JAT  C03  C04  aromatic  1.389  0.020  1.389
 JAT  C02  C01  aromatic  1.394  0.020  1.394
 JAT  S07  C04  single    1.757  0.020  1.757
 JAT  S07  O08  double    1.450  0.020  1.450
 JAT  S07  O10  single    1.602  0.020  1.602
 JAT  C04  C05  aromatic  1.388  0.020  1.388
 JAT  C01  C11  single    1.500  0.020  1.500
 JAT  C01  C06  aromatic  1.393  0.020  1.393
 JAT  C11  C12  single    1.529  0.020  1.529
 JAT  C05  C06  aromatic  1.385  0.020  1.385
 JAT  C12  N13  single    1.453  0.020  1.453
 JAT  C11  H1   single    0.970  0.020  1.090
 JAT  C11  H2   single    0.970  0.020  1.090
 JAT  C02  H3   single    0.930  0.020  1.080
 JAT  C03  H4   single    0.930  0.020  1.080
 JAT  C05  H5   single    0.930  0.020  1.080
 JAT  C06  H6   single    0.930  0.020  1.080
 JAT  C12  H7   single    0.970  0.020  1.090
 JAT  C12  H8   single    0.970  0.020  1.090
 JAT  N13  H9   single    0.890  0.020  1.040
 JAT  N13  H10  single    0.890  0.020  1.040
 JAT  O10  H11  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
 JAT  H2   C11  H1   107.14  3.000
 JAT  H2   C11  C12  109.34  3.000
 JAT  H1   C11  C12  108.77  3.000
 JAT  H2   C11  C01  109.80  3.000
 JAT  H1   C11  C01  110.11  3.000
 JAT  C12  C11  C01  111.57  3.000
 JAT  C06  C01  C02  118.69  3.000
 JAT  C06  C01  C11  121.05  3.000
 JAT  C02  C01  C11  120.24  3.000
 JAT  H3   C02  C03  119.21  3.000
 JAT  H3   C02  C01  119.65  3.000
 JAT  C03  C02  C01  121.14  3.000
 JAT  H4   C03  C04  121.15  3.000
 JAT  H4   C03  C02  120.00  3.000
 JAT  C04  C03  C02  118.85  3.000
 JAT  S07  C04  C05  119.30  3.000
 JAT  C05  C04  C03  121.36  3.000
 JAT  S07  C04  C03  119.34  3.000
 JAT  H5   C05  C06  119.96  3.000
 JAT  H5   C05  C04  121.18  3.000
 JAT  C06  C05  C04  118.85  3.000
 JAT  H6   C06  C05  119.21  3.000
 JAT  H6   C06  C01  119.67  3.000
 JAT  C05  C06  C01  121.12  3.000
 JAT  H8   C12  H7   106.36  3.000
 JAT  H8   C12  N13  108.33  3.000
 JAT  H7   C12  N13  113.99  3.000
 JAT  H8   C12  C11  108.92  3.000
 JAT  H7   C12  C11  108.83  3.000
 JAT  N13  C12  C11  110.25  3.000
 JAT  H10  N13  H9   105.71  3.000
 JAT  H10  N13  C12  109.46  3.000
 JAT  H9   N13  C12  109.40  3.000
 JAT  H11  O10  S07  111.44  3.000
 JAT  O10  S07  O09  109.23  3.000
 JAT  O10  S07  O08  108.95  3.000
 JAT  O09  S07  O08  118.47  3.000
 JAT  O10  S07  C04   98.16  3.000
 JAT  O08  S07  C04  110.24  3.000
 JAT  O09  S07  C04  109.87  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
 JAT  CONST_01  C04  C03  C02  C01    0.00   0.0  0
 JAT  CONST_02  C04  C05  C06  C01    0.00   0.0  0
 JAT  CONST_03  C05  C04  C03  C02    0.00   0.0  0
 JAT  CONST_04  C05  C06  C01  C02    0.00   0.0  0
 JAT  CONST_05  C06  C01  C02  C03    0.00   0.0  0
 JAT  CONST_06  C06  C05  C04  C03    0.00   0.0  0
 JAT  CONST_07  C03  C02  C01  C11  180.00   0.0  0
 JAT  CONST_08  C05  C06  C01  C11  180.00   0.0  0
 JAT  CONST_09  S07  C04  C03  C02  180.00   0.0  0
 JAT  CONST_10  S07  C04  C05  C06  180.00   0.0  0
 JAT  CONST_11  H4   C03  C02  C01  180.00   0.0  0
 JAT  CONST_12  H5   C05  C06  C01  180.00   0.0  0
 JAT  CONST_13  H6   C06  C01  C02  180.00   0.0  0
 JAT  CONST_14  H3   C02  C03  C04  180.00   0.0  0
 JAT  Var_01    C12  C11  C01  C02  -79.14  30.0  2
 JAT  Var_02    O09  S07  C04  C03  -19.57  30.0  2
 JAT  Var_03    N13  C12  C11  C01  178.89  30.0  3
 JAT  Var_04    H9   N13  C12  C11   69.89  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
 JAT  plan-1  C11  0.020
 JAT  plan-1  C01  0.020
 JAT  plan-1  C02  0.020
 JAT  plan-1  C03  0.020
 JAT  plan-1  C04  0.020
 JAT  plan-1  C05  0.020
 JAT  plan-1  C06  0.020
 JAT  plan-1  S07  0.020
 JAT  plan-1  H3   0.020
 JAT  plan-1  H4   0.020
 JAT  plan-1  H5   0.020
 JAT  plan-1  H6   0.020

