# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 19:44:06 2022
#   Inital geometry file: a 82 line input string
#   Ligand name: 2-(acetylamino)-2-deoxy-4-O-sulfo-beta-D-galactopyranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O[S](O)(=O)=O)[C@@H]1O
#
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
 ASG  ASG  2-(acetylamino)-2-deoxy-4-O-sulfo-beta-D-galactopyranose  D-saccharide  33  19  .  2019-10-31  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ASG
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
 ASG  C1   C  CH1    0   0.305   8.9953  4.4717  3.0742
 ASG  C2   C  CH1    0  -0.162   8.6165  3.5057  4.2034
 ASG  C3   C  CH1    0   0.046   9.1680  4.0174  5.5433
 ASG  C4   C  CH1    0  -0.043  10.6698  4.2746  5.4033
 ASG  C5   C  CH1    0  -0.005  10.8701  5.2626  4.2567
 ASG  C6   C  CH2    0  -0.176  12.2811  5.7756  4.0466
 ASG  C7   C  C      0   0.514   6.5458  2.1767  4.2253
 ASG  C8   C  CH3    0  -0.779   5.0471  2.2530  4.3833
 ASG  O1   O  OH1    0  -0.648   8.6332  3.9088  1.8709
 ASG  N2   N  NH1    0  -0.626   7.1869  3.3591  4.2665
 ASG  O3   O  OH1    0  -0.685   8.8110  3.1985  6.6159
 ASG  O4   O  OC2    0  -0.615  11.3577  3.0701  5.0780
 ASG  O5   O  O2     0  -0.490  10.3834  4.7069  3.0561
 ASG  O6   O  OH1    0  -0.657  13.1591  4.7673  3.6197
 ASG  O7   O  O      0  -0.497   7.1183  1.1066  4.0748
 ASG  OSA  O  OS    -1  -0.742  10.9439  1.4683  6.9130
 ASG  OSB  O  OS     0  -0.723  12.7735  3.0927  7.1222
 ASG  OSC  O  OS     0  -0.713  12.9087  1.2851  5.4461
 ASG  S    S  S      0   1.581  12.0643  2.1624  6.2458
 ASG  H1   H  HCH1   0   0.183   8.4766  5.4337  3.2463
 ASG  H2   H  HCH1   0   0.267   9.0448  2.5255  3.9838
 ASG  H3   H  HCH1   0   0.225   8.7060  4.9944  5.7401
 ASG  H4   H  HCH1   0   0.264  11.0568  4.7184  6.3276
 ASG  H5   H  HCH1   0   0.232  10.2896  6.1609  4.5274
 ASG  H61  H  HCH2   0   0.213  12.2241  6.5933  3.3159
 ASG  H62  H  HCH2   0   0.200  12.5991  6.2297  4.9951
 ASG  H81  H  HCH3   0   0.264   4.7594  1.7621  5.3135
 ASG  H82  H  HCH3   0   0.247   4.6580  3.2692  4.3989
 ASG  H83  H  HCH3   0   0.261   4.5684  1.7098  3.5694
 ASG  HO1  H  HOH1   0   0.462   8.5727  4.5965  1.1994
 ASG  HN2  H  HNH1   0   0.397   6.6438  4.1923  4.4344
 ASG  HO3  H  HOH1   0   0.445   9.4319  2.4512  6.6874
 ASG  HO6  H  HOH1   0   0.454  13.9960  5.1856  3.3997

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
 ASG  C1   C2   single  1.534  0.020  1.534
 ASG  C1   O1   single  1.377  0.020  1.377
 ASG  C1   O5   single  1.408  0.020  1.408
 ASG  C1   H1   single  0.970  0.020  1.090
 ASG  C2   C3   single  1.537  0.020  1.537
 ASG  C2   N2   single  1.439  0.020  1.439
 ASG  C2   H2   single  0.970  0.020  1.090
 ASG  C3   C4   single  1.530  0.020  1.530
 ASG  C3   O3   single  1.396  0.020  1.396
 ASG  C3   H3   single  0.970  0.020  1.090
 ASG  C4   C5   single  1.527  0.020  1.527
 ASG  C4   O4   single  1.425  0.020  1.425
 ASG  C4   H4   single  0.970  0.020  1.090
 ASG  C5   C6   single  1.516  0.020  1.516
 ASG  C5   O5   single  1.410  0.020  1.410
 ASG  C5   H5   single  0.970  0.020  1.090
 ASG  C6   O6   single  1.404  0.020  1.404
 ASG  C6   H61  single  0.970  0.020  1.090
 ASG  C6   H62  single  0.970  0.020  1.090
 ASG  C7   C8   single  1.509  0.020  1.509
 ASG  C7   N2   single  1.346  0.020  1.346
 ASG  C7   O7   double  1.223  0.020  1.223
 ASG  C8   H81  single  0.970  0.020  1.090
 ASG  C8   H82  single  0.970  0.020  1.090
 ASG  C8   H83  single  0.970  0.020  1.090
 ASG  O1   HO1  single  0.850  0.020  0.980
 ASG  N2   HN2  single  0.860  0.020  1.020
 ASG  O3   HO3  single  0.850  0.020  0.980
 ASG  O4   S    single  1.639  0.020  1.639
 ASG  O6   HO6  single  0.850  0.020  0.980
 ASG  OSA  S    deloc   1.477  0.020  1.477
 ASG  OSB  S    deloc   1.462  0.020  1.462
 ASG  OSC  S    deloc   1.457  0.020  1.457

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
 ASG  H1   C1  O5   108.60  3.000
 ASG  H1   C1  O1   111.60  3.000
 ASG  O5   C1  O1   108.44  3.000
 ASG  H1   C1  C2   108.51  3.000
 ASG  O5   C1  C2   110.99  3.000
 ASG  O1   C1  C2   108.72  3.000
 ASG  H2   C2  N2   107.89  3.000
 ASG  H2   C2  C3   109.48  3.000
 ASG  N2   C2  C3   110.63  3.000
 ASG  H2   C2  C1   108.70  3.000
 ASG  N2   C2  C1   110.00  3.000
 ASG  C3   C2  C1   110.10  3.000
 ASG  H3   C3  O3   106.05  3.000
 ASG  H3   C3  C4   106.24  3.000
 ASG  O3   C3  C4   114.83  3.000
 ASG  H3   C3  C2   107.55  3.000
 ASG  O3   C3  C2   112.51  3.000
 ASG  C4   C3  C2   109.17  3.000
 ASG  H4   C4  O4   111.37  3.000
 ASG  H4   C4  C5   108.96  3.000
 ASG  O4   C4  C5   108.20  3.000
 ASG  H4   C4  C3   109.72  3.000
 ASG  O4   C4  C3   110.66  3.000
 ASG  C5   C4  C3   107.84  3.000
 ASG  H5   C5  O5   110.38  3.000
 ASG  H5   C5  C6   104.37  3.000
 ASG  O5   C5  C6   109.68  3.000
 ASG  H5   C5  C4   105.88  3.000
 ASG  O5   C5  C4   109.83  3.000
 ASG  C6   C5  C4   116.44  3.000
 ASG  H62  C6  H61  106.37  3.000
 ASG  H62  C6  O6   112.24  3.000
 ASG  H61  C6  O6   111.41  3.000
 ASG  H62  C6  C5   106.84  3.000
 ASG  H61  C6  C5   107.21  3.000
 ASG  O6   C6  C5   112.41  3.000
 ASG  O7   C7  N2   123.34  3.000
 ASG  O7   C7  C8   121.47  3.000
 ASG  N2   C7  C8   115.18  3.000
 ASG  H83  C8  H82  108.62  3.000
 ASG  H83  C8  H81  107.27  3.000
 ASG  H82  C8  H81  108.29  3.000
 ASG  H83  C8  C7   109.45  3.000
 ASG  H82  C8  C7   113.82  3.000
 ASG  H81  C8  C7   109.19  3.000
 ASG  HO1  O1  C1   109.51  3.000
 ASG  HN2  N2  C7   118.32  3.000
 ASG  HN2  N2  C2   117.28  3.000
 ASG  C7   N2  C2   124.17  3.000
 ASG  HO3  O3  C3   110.08  3.000
 ASG  S    O4  C4   120.90  3.000
 ASG  C5   O5  C1   113.29  3.000
 ASG  HO6  O6  C6   107.56  3.000
 ASG  OSC  S   OSB  115.55  3.000
 ASG  OSC  S   OSA  113.87  3.000
 ASG  OSB  S   OSA  113.34  3.000
 ASG  OSC  S   O4   101.08  3.000
 ASG  OSB  S   O4   106.49  3.000
 ASG  OSA  S   O4   104.78  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
 ASG  CONST_01  C8   C7  N2  C2   180.00   0.0  0
 ASG  CONST_02  O7   C7  N2  C2     0.00   0.0  0
 ASG  CONST_03  HN2  N2  C7  C8     0.00   0.0  0
 ASG  Var_01    OSA  S   O4  C4    75.83  30.0  3
 ASG  Var_02    H81  C8  C7  N2  -114.56  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 ASG  chir_01  C1  C2  O1  O5  positiv
 ASG  chir_02  C2  N2  C3  C1  positiv
 ASG  chir_03  C3  O3  C2  C4  positiv
 ASG  chir_04  C4  O4  C5  C3  negativ
 ASG  chir_05  C5  O5  C4  C6  negativ

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
 ASG  plan-1  C2   0.020
 ASG  plan-1  C7   0.020
 ASG  plan-1  C8   0.020
 ASG  plan-1  N2   0.020
 ASG  plan-1  O7   0.020
 ASG  plan-1  HN2  0.020

