# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 21:09:21 2022
#   Inital geometry file: a 67 line input string
#   Ligand name: 4-(2-aminoethyl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCc1ccc(cc1)[S](N)(=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
 ZYX  ZYX  4-(2-aminoethyl)benzenesulfonamide  ligand  25  13  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZYX
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
 ZYX  C1    C  CR6   0  -0.212   1.7427  -1.0773   2.6265
 ZYX  C2    C  CR16  0  -0.219   0.7112  -0.4929   1.9053
 ZYX  C3    C  CR16  0  -0.296   0.7887  -0.4608   0.5219
 ZYX  C4    C  CR6   0   0.140   1.8814  -1.0023  -0.1524
 ZYX  C5    C  CR16  0  -0.296   2.9025  -1.5842   0.5978
 ZYX  C6    C  CR16  0  -0.217   2.8438  -1.6235   1.9808
 ZYX  S     S  S     0   1.371   1.6507  -1.1449   4.3929
 ZYX  O1    O  OS    0  -0.660   3.0127  -1.1580   4.9055
 ZYX  O2    O  OS    0  -0.660   0.7173  -0.1170   4.8288
 ZYX  N1    N  NC2   0  -0.896   0.9731  -2.6175   4.6898
 ZYX  C7    C  CH2   0  -0.536   1.9333  -1.0121  -1.6507
 ZYX  C8    C  CH2   0  -0.279   1.2537  -2.2609  -2.2349
 ZYX  N2    N  NH2   0  -0.787   1.2755  -2.3531  -3.6818
 ZYX  H2    H  HCR6  0   0.280  -0.1431  -0.0581   2.4058
 ZYX  H3    H  HCR6  0   0.262  -0.0131   0.0025  -0.0397
 ZYX  H5    H  HCR6  0   0.262   3.7638  -2.0057   0.0947
 ZYX  H6    H  HCR6  0   0.281   3.6549  -2.0706   2.5393
 ZYX  HN11  H  HNC2  0   0.419   1.5895  -3.2597   5.1718
 ZYX  HN12  H  HNC2  0   0.420   0.0578  -2.5651   5.1192
 ZYX  H71   H  HCH2  0   0.244   2.9734  -0.9844  -1.9858
 ZYX  H72   H  HCH2  0   0.245   1.4422  -0.1212  -2.0508
 ZYX  H81   H  HCH2  0   0.226   1.7303  -3.1533  -1.8209
 ZYX  H82   H  HCH2  0   0.225   0.2127  -2.2888  -1.9016
 ZYX  HN21  H  HNH2  0   0.342   2.2335  -2.3409  -4.0100
 ZYX  HN22  H  HNH2  0   0.342   0.8366  -1.5327  -4.0815

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
 ZYX  C1  C6    aromatic  1.388  0.020  1.388
 ZYX  C1  C2    aromatic  1.388  0.020  1.388
 ZYX  C1  S     single    1.770  0.020  1.770
 ZYX  C2  C3    aromatic  1.386  0.020  1.386
 ZYX  C2  H2    single    0.930  0.020  1.080
 ZYX  C3  C4    aromatic  1.394  0.020  1.394
 ZYX  C3  H3    single    0.930  0.020  1.080
 ZYX  C4  C7    single    1.499  0.020  1.499
 ZYX  C4  C5    aromatic  1.394  0.020  1.394
 ZYX  C5  C6    aromatic  1.385  0.020  1.385
 ZYX  C5  H5    single    0.930  0.020  1.080
 ZYX  C6  H6    single    0.930  0.020  1.080
 ZYX  S   N1    single    1.648  0.020  1.648
 ZYX  S   O1    double    1.455  0.020  1.455
 ZYX  S   O2    double    1.455  0.020  1.455
 ZYX  N1  HN11  single    0.890  0.020  1.040
 ZYX  N1  HN12  single    0.890  0.020  1.040
 ZYX  C7  C8    single    1.537  0.020  1.537
 ZYX  C7  H71   single    0.970  0.020  1.090
 ZYX  C7  H72   single    0.970  0.020  1.090
 ZYX  C8  N2    single    1.450  0.020  1.450
 ZYX  C8  H81   single    0.970  0.020  1.090
 ZYX  C8  H82   single    0.970  0.020  1.090
 ZYX  N2  HN21  single    0.890  0.020  1.040
 ZYX  N2  HN22  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
 ZYX  S     C1  C6    119.36  3.000
 ZYX  S     C1  C2    119.74  3.000
 ZYX  C6    C1  C2    120.89  3.000
 ZYX  H2    C2  C3    119.79  3.000
 ZYX  H2    C2  C1    121.07  3.000
 ZYX  C3    C2  C1    119.14  3.000
 ZYX  H3    C3  C4    119.72  3.000
 ZYX  H3    C3  C2    119.09  3.000
 ZYX  C4    C3  C2    121.19  3.000
 ZYX  C7    C4  C5    120.64  3.000
 ZYX  C5    C4  C3    118.43  3.000
 ZYX  C7    C4  C3    120.88  3.000
 ZYX  H5    C5  C6    119.12  3.000
 ZYX  H5    C5  C4    119.67  3.000
 ZYX  C6    C5  C4    121.21  3.000
 ZYX  H6    C6  C5    119.72  3.000
 ZYX  H6    C6  C1    121.14  3.000
 ZYX  C5    C6  C1    119.14  3.000
 ZYX  N1    S   O2    108.27  3.000
 ZYX  O2    S   O1    120.07  3.000
 ZYX  N1    S   O1    108.26  3.000
 ZYX  O2    S   C1    107.78  3.000
 ZYX  O1    S   C1    107.65  3.000
 ZYX  N1    S   C1    103.61  3.000
 ZYX  HN12  N1  HN11  112.42  3.000
 ZYX  HN12  N1  S     113.70  3.000
 ZYX  HN11  N1  S     113.72  3.000
 ZYX  H72   C7  H71   107.14  3.000
 ZYX  H72   C7  C8    108.92  3.000
 ZYX  H71   C7  C8    108.95  3.000
 ZYX  H72   C7  C4    110.18  3.000
 ZYX  H71   C7  C4    109.83  3.000
 ZYX  C8    C7  C4    111.71  3.000
 ZYX  H82   C8  H81   106.19  3.000
 ZYX  H82   C8  N2    108.48  3.000
 ZYX  H81   C8  N2    108.63  3.000
 ZYX  H82   C8  C7    109.01  3.000
 ZYX  H81   C8  C7    109.05  3.000
 ZYX  N2    C8  C7    115.11  3.000
 ZYX  HN22  N2  HN21  105.79  3.000
 ZYX  HN22  N2  C8    109.62  3.000
 ZYX  HN21  N2  C8    109.69  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
 ZYX  CONST_01  C4    C5  C6  C1     0.00   0.0  0
 ZYX  CONST_02  C4    C3  C2  C1     0.00   0.0  0
 ZYX  CONST_03  C5    C6  C1  C2     0.00   0.0  0
 ZYX  CONST_04  C5    C4  C3  C2     0.00   0.0  0
 ZYX  CONST_05  C6    C1  C2  C3     0.00   0.0  0
 ZYX  CONST_06  C6    C5  C4  C3     0.00   0.0  0
 ZYX  CONST_07  C7    C4  C3  C2   180.00   0.0  0
 ZYX  CONST_08  S     C1  C2  C3   180.00   0.0  0
 ZYX  CONST_09  S     C1  C6  C5   180.00   0.0  0
 ZYX  CONST_10  C7    C4  C5  C6   180.00   0.0  0
 ZYX  CONST_11  H5    C5  C6  C1   180.00   0.0  0
 ZYX  CONST_12  H3    C3  C2  C1   180.00   0.0  0
 ZYX  CONST_13  H6    C6  C1  C2   180.00   0.0  0
 ZYX  CONST_14  H2    C2  C3  C4   180.00   0.0  0
 ZYX  Var_01    N1    S   C1  C2    93.23  30.0  2
 ZYX  Var_02    C8    C7  C4  C3   -87.34  30.0  2
 ZYX  Var_03    N2    C8  C7  C4  -179.31  30.0  3
 ZYX  Var_04    HN11  N1  S   C1   114.79  30.0  3
 ZYX  Var_05    HN21  N2  C8  C7    58.31  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
 ZYX  plan-1  C1  0.020
 ZYX  plan-1  C2  0.020
 ZYX  plan-1  C3  0.020
 ZYX  plan-1  C4  0.020
 ZYX  plan-1  C5  0.020
 ZYX  plan-1  C6  0.020
 ZYX  plan-1  S   0.020
 ZYX  plan-1  C7  0.020
 ZYX  plan-1  H2  0.020
 ZYX  plan-1  H3  0.020
 ZYX  plan-1  H5  0.020
 ZYX  plan-1  H6  0.020

