# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 09:04:59 2022
#   Inital geometry file: a 63 line input string
#   Ligand name: 4-(2-aminoethyl)benzenesulfonyl fluoride
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCc1ccc(cc1)[S](F)(=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
 AES  AES  '4-(2-aminoethyl)benzenesulfonyl fluoride'  ligand  23  13  .  2022-03-11  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_AES
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
 AES  C3    C  CR16  0  -0.299   1.1512  -1.2507   0.4441
 AES  C2    C  CR16  0  -0.200  -0.2132  -1.2483   0.2086
 AES  C1    C  CR6   0  -0.272  -0.8512  -0.0316   0.0076
 AES  S     S  S     0   1.573  -2.5721  -0.0102  -0.2900
 AES  F     F  F     0  -0.418  -3.1057   0.1925   1.2077
 AES  O1S   O  OS    0  -0.605  -2.9638   1.1826  -0.9924
 AES  O2S   O  OS    0  -0.605  -3.0483  -1.3071  -0.6908
 AES  C6    C  CR16  0  -0.201  -0.1555   1.1719   0.0390
 AES  C5    C  CR16  0  -0.288   1.2053   1.1433   0.2798
 AES  C4    C  CR6   0   0.146   1.8773  -0.0625   0.4846
 AES  C7    C  CH2   0  -0.517   3.3614  -0.0700   0.6953
 AES  C8    C  CH2   0  -0.270   4.1162   0.0987  -0.6243
 AES  N8    N  NH2   0  -0.799   5.5490   0.1160  -0.3839
 AES  H3    H  HCR6  0   0.272   1.6568  -2.1948   0.6018
 AES  H2    H  HCR6  0   0.293  -0.7580  -2.1819   0.1790
 AES  H6    H  HCR6  0   0.293  -0.6561   2.1168  -0.1228
 AES  H5    H  HCR6  0   0.273   1.7551   2.0757   0.3099
 AES  H71   H  HCH2  0   0.252   3.6473   0.7389   1.3714
 AES  H72   H  HCH2  0   0.250   3.6640  -1.0082   1.1675
 AES  H81   H  HCH2  0   0.205   3.7899  -0.6847  -1.3224
 AES  H82   H  HCH2  0   0.226   3.8321   1.0523  -1.0764
 AES  HN81  H  HNH2  0   0.342   5.8551  -0.8083  -0.1058
 AES  HN82  H  HNH2  0   0.351   6.0337   0.3159  -1.2493

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
 AES  C3  C2    aromatic  1.385  0.020  1.385
 AES  C3  C4    aromatic  1.393  0.020  1.393
 AES  C3  H3    single    0.930  0.020  1.080
 AES  C2  C1    aromatic  1.389  0.020  1.389
 AES  C2  H2    single    0.930  0.020  1.080
 AES  C1  S     single    1.747  0.020  1.747
 AES  C1  C6    aromatic  1.390  0.020  1.390
 AES  S   F     single    1.603  0.020  1.603
 AES  S   O1S   double    1.439  0.020  1.439
 AES  S   O2S   double    1.438  0.020  1.438
 AES  C6  C5    aromatic  1.382  0.020  1.382
 AES  C6  H6    single    0.930  0.020  1.080
 AES  C5  C4    aromatic  1.396  0.020  1.396
 AES  C5  H5    single    0.930  0.020  1.080
 AES  C4  C7    single    1.499  0.020  1.499
 AES  C7  C8    single    1.530  0.020  1.530
 AES  C7  H71   single    0.970  0.020  1.090
 AES  C7  H72   single    0.970  0.020  1.090
 AES  C8  N8    single    1.453  0.020  1.453
 AES  C8  H81   single    0.970  0.020  1.090
 AES  C8  H82   single    0.970  0.020  1.090
 AES  N8  HN81  single    0.890  0.020  1.040
 AES  N8  HN82  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
 AES  H3    C3  C4    119.75  3.000
 AES  H3    C3  C2    119.11  3.000
 AES  C4    C3  C2    121.14  3.000
 AES  H2    C2  C1    121.41  3.000
 AES  H2    C2  C3    119.98  3.000
 AES  C1    C2  C3    118.62  3.000
 AES  C6    C1  S     119.09  3.000
 AES  C6    C1  C2    121.69  3.000
 AES  S     C1  C2    119.22  3.000
 AES  O2S   S   O1S   121.42  3.000
 AES  O2S   S   F     105.32  3.000
 AES  O1S   S   F     105.11  3.000
 AES  O2S   S   C1    111.26  3.000
 AES  O1S   S   C1    111.20  3.000
 AES  F     S   C1     99.81  3.000
 AES  H6    C6  C5    119.99  3.000
 AES  H6    C6  C1    121.42  3.000
 AES  C5    C6  C1    118.59  3.000
 AES  H5    C5  C4    119.70  3.000
 AES  H5    C5  C6    119.13  3.000
 AES  C4    C5  C6    121.17  3.000
 AES  C7    C4  C5    120.11  3.000
 AES  C7    C4  C3    121.06  3.000
 AES  C5    C4  C3    118.79  3.000
 AES  H72   C7  H71   107.21  3.000
 AES  H72   C7  C8    109.32  3.000
 AES  H71   C7  C8    108.85  3.000
 AES  H72   C7  C4    109.82  3.000
 AES  H71   C7  C4    110.03  3.000
 AES  C8    C7  C4    111.51  3.000
 AES  H82   C8  H81   106.39  3.000
 AES  H82   C8  N8    108.33  3.000
 AES  H81   C8  N8    113.98  3.000
 AES  H82   C8  C7    108.95  3.000
 AES  H81   C8  C7    108.84  3.000
 AES  N8    C8  C7    110.19  3.000
 AES  HN82  N8  HN81  105.69  3.000
 AES  HN82  N8  C8    109.46  3.000
 AES  HN81  N8  C8    109.43  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
 AES  CONST_01  C6    C1  C2  C3    0.00   0.0  0
 AES  CONST_02  C6    C5  C4  C3    0.00   0.0  0
 AES  CONST_03  C5    C4  C3  C2    0.00   0.0  0
 AES  CONST_04  C5    C6  C1  C2    0.00   0.0  0
 AES  CONST_05  C4    C3  C2  C1    0.00   0.0  0
 AES  CONST_06  C4    C5  C6  C1    0.00   0.0  0
 AES  CONST_07  S     C1  C2  C3  180.00   0.0  0
 AES  CONST_08  C7    C4  C3  C2  180.00   0.0  0
 AES  CONST_09  C5    C6  C1  S   180.00   0.0  0
 AES  CONST_10  C7    C4  C5  C6  180.00   0.0  0
 AES  CONST_11  H5    C5  C4  C3  180.00   0.0  0
 AES  CONST_12  H6    C6  C1  C2  180.00   0.0  0
 AES  CONST_13  H3    C3  C2  C1  180.00   0.0  0
 AES  CONST_14  H2    C2  C1  C6  180.00   0.0  0
 AES  Var_01    C8    C7  C4  C3   99.90  30.0  2
 AES  Var_02    F     S   C1  C2   93.02  30.0  2
 AES  Var_03    N8    C8  C7  C4  178.79  30.0  3
 AES  Var_04    HN81  N8  C8  C7   69.96  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
 AES  plan-1  C3  0.020
 AES  plan-1  C2  0.020
 AES  plan-1  C1  0.020
 AES  plan-1  S   0.020
 AES  plan-1  C6  0.020
 AES  plan-1  C5  0.020
 AES  plan-1  C4  0.020
 AES  plan-1  C7  0.020
 AES  plan-1  H3  0.020
 AES  plan-1  H2  0.020
 AES  plan-1  H6  0.020
 AES  plan-1  H5  0.020

