# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 10:11:44 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: 4-(2-aminoethyl)benzenesulfinic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCc1ccc(cc1)[S](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
 2AB  2AB  '4-(2-aminoethyl)benzenesulfinic acid'  ligand  23  12  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_2AB
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
 2AB  C1    C  CH2   0  -0.268   3.8682  -0.1665  -0.5614
 2AB  C2    C  CH2   0  -0.517   3.0844   0.1377   0.7153
 2AB  C3    C  CR6   0   0.132   1.6042   0.1076   0.4720
 2AB  C4    C  CR16  0  -0.297   0.8801  -1.0705   0.6384
 2AB  C5    C  CR16  0  -0.210  -0.4787  -1.1228   0.3639
 2AB  C6    C  CR6   0  -0.250  -1.1204   0.0240  -0.0727
 2AB  N9    N  NH2   0  -0.799   5.2966  -0.1652  -0.2929
 2AB  S10   S  S3    0   1.007  -2.8556  -0.0211  -0.4828
 2AB  O12   O  OH1   0  -0.743  -3.3176   0.8441   0.8401
 2AB  O11   O  O     0  -0.716  -3.2895  -1.4277  -0.3022
 2AB  C7    C  CR16  0  -0.209  -0.4228   1.2107  -0.2535
 2AB  C8    C  CR16  0  -0.296   0.9341   1.2451   0.0210
 2AB  H11   H  HCH2  0   0.224   3.5860  -1.1593  -0.9217
 2AB  H12A  H  HCH2  0   0.201   3.5619   0.5444  -1.3422
 2AB  H21   H  HCH2  0   0.245   3.3564  -0.5924   1.4807
 2AB  H22   H  HCH2  0   0.245   3.3766   1.1232   1.0898
 2AB  H4    H  HCR6  0   0.259   1.3836  -1.9631   0.9898
 2AB  H5    H  HCR6  0   0.276  -1.0254  -2.0479   0.4910
 2AB  HN91  H  HNH2  0   0.349   5.7966  -0.4343  -1.1305
 2AB  HN92  H  HNH2  0   0.341   5.5985   0.7792  -0.0865
 2AB  H12   H  HOH1  0   0.489  -4.1494   1.2966   0.6334
 2AB  H7    H  HCR6  0   0.277  -0.9249   2.1036  -0.6061
 2AB  H8    H  HCR6  0   0.260   1.4814   2.1700  -0.1163

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
 2AB  C1   C2    single    1.529  0.020  1.529
 2AB  C1   N9    single    1.453  0.020  1.453
 2AB  C1   H11   single    0.970  0.020  1.090
 2AB  C1   H12A  single    0.970  0.020  1.090
 2AB  C2   C3    single    1.500  0.020  1.500
 2AB  C2   H21   single    0.970  0.020  1.090
 2AB  C2   H22   single    0.970  0.020  1.090
 2AB  C3   C4    aromatic  1.393  0.020  1.393
 2AB  C3   C8    aromatic  1.395  0.020  1.395
 2AB  C4   C5    aromatic  1.387  0.020  1.387
 2AB  C4   H4    single    0.930  0.020  1.080
 2AB  C5   C6    aromatic  1.385  0.020  1.385
 2AB  C5   H5    single    0.930  0.020  1.080
 2AB  C6   S10   single    1.784  0.020  1.784
 2AB  C6   C7    aromatic  1.388  0.020  1.388
 2AB  N9   HN91  single    0.890  0.020  1.040
 2AB  N9   HN92  single    0.890  0.020  1.040
 2AB  S10  O12   single    1.647  0.020  1.647
 2AB  S10  O11   double    1.483  0.020  1.483
 2AB  O12  H12   single    0.850  0.020  0.980
 2AB  C7   C8    aromatic  1.385  0.020  1.385
 2AB  C7   H7    single    0.930  0.020  1.080
 2AB  C8   H8    single    0.930  0.020  1.080

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
 2AB  H12A  C1   H11   106.34  3.000
 2AB  H12A  C1   N9    113.85  3.000
 2AB  H11   C1   N9    108.38  3.000
 2AB  H12A  C1   C2    108.76  3.000
 2AB  H11   C1   C2    108.88  3.000
 2AB  N9    C1   C2    110.45  3.000
 2AB  H22   C2   H21   107.20  3.000
 2AB  H22   C2   C3    109.70  3.000
 2AB  H21   C2   C3    110.24  3.000
 2AB  H22   C2   C1    109.16  3.000
 2AB  H21   C2   C1    108.94  3.000
 2AB  C3    C2   C1    111.49  3.000
 2AB  C8    C3   C4    118.59  3.000
 2AB  C8    C3   C2    120.66  3.000
 2AB  C4    C3   C2    120.70  3.000
 2AB  H4    C4   C5    119.23  3.000
 2AB  H4    C4   C3    119.60  3.000
 2AB  C5    C4   C3    121.16  3.000
 2AB  H5    C5   C6    120.73  3.000
 2AB  H5    C5   C4    120.25  3.000
 2AB  C6    C5   C4    119.02  3.000
 2AB  C7    C6   S10   118.72  3.000
 2AB  C7    C6   C5    121.07  3.000
 2AB  S10   C6   C5    120.16  3.000
 2AB  HN92  N9   HN91  105.63  3.000
 2AB  HN92  N9   C1    109.36  3.000
 2AB  HN91  N9   C1    109.42  3.000
 2AB  O11   S10  O12   108.56  3.000
 2AB  O11   S10  C6    106.30  3.000
 2AB  O12   S10  C6     94.30  3.000
 2AB  H12   O12  S10   108.34  3.000
 2AB  H7    C7   C8    119.89  3.000
 2AB  H7    C7   C6    120.92  3.000
 2AB  C8    C7   C6    119.19  3.000
 2AB  H8    C8   C7    119.41  3.000
 2AB  H8    C8   C3    119.63  3.000
 2AB  C7    C8   C3    120.97  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
 2AB  CONST_01  C6    C5   C4  C3      0.00   0.0  0
 2AB  CONST_02  C6    C7   C8  C3      0.00   0.0  0
 2AB  CONST_03  C7    C8   C3  C4      0.00   0.0  0
 2AB  CONST_04  C7    C6   C5  C4      0.00   0.0  0
 2AB  CONST_05  C8    C3   C4  C5      0.00   0.0  0
 2AB  CONST_06  C8    C7   C6  C5      0.00   0.0  0
 2AB  CONST_07  C5    C4   C3  C2    180.00   0.0  0
 2AB  CONST_08  C7    C8   C3  C2    180.00   0.0  0
 2AB  CONST_09  S10   C6   C5  C4    180.00   0.0  0
 2AB  CONST_10  C8    C7   C6  S10   180.00   0.0  0
 2AB  CONST_11  H5    C5   C4  C3    180.00   0.0  0
 2AB  CONST_12  H7    C7   C8  C3    180.00   0.0  0
 2AB  CONST_13  H8    C8   C3  C4    180.00   0.0  0
 2AB  CONST_14  H4    C4   C5  C6    180.00   0.0  0
 2AB  Var_01    C4    C3   C2  C1     90.78  30.0  2
 2AB  Var_02    O12   S10  C6  C5    108.54  30.0  2
 2AB  Var_03    N9    C1   C2  C3   -178.55  30.0  1
 2AB  Var_04    HN91  N9   C1  C2    175.89  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
 2AB  plan-1  C2   0.020
 2AB  plan-1  C3   0.020
 2AB  plan-1  C4   0.020
 2AB  plan-1  C5   0.020
 2AB  plan-1  C6   0.020
 2AB  plan-1  S10  0.020
 2AB  plan-1  C7   0.020
 2AB  plan-1  C8   0.020
 2AB  plan-1  H4   0.020
 2AB  plan-1  H5   0.020
 2AB  plan-1  H7   0.020
 2AB  plan-1  H8   0.020
 2AB  plan-2  C6   0.020
 2AB  plan-2  S10  0.020
 2AB  plan-2  O12  0.020
 2AB  plan-2  O11  0.020

