# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 09:36:24 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H]1O[C@H](O)[C@H](N[S](O)(=O)=O)[C@@H](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
 GNS  GNS  2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose  D-saccharide  28  16  .  2023-02-15  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GNS
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
 GNS  C1   C  CH1    0   0.254   0.4059   1.1428   0.2044
 GNS  C2   C  CH1    0  -0.158  -0.2763  -0.2166  -0.0019
 GNS  N    N  NC1    0  -0.757  -1.5613  -0.3218   0.6603
 GNS  S1   S  S      0   1.504  -2.9185   0.3135  -0.1203
 GNS  O1S  O  OS    -1  -0.759  -2.9734  -0.4152  -1.3954
 GNS  O2S  O  OS     0  -0.760  -4.0060  -0.0082   0.8138
 GNS  O3S  O  OS     0  -0.756  -2.7375   1.7660  -0.3082
 GNS  C3   C  CH1    0   0.050   0.6461  -1.3420   0.4615
 GNS  O3   O  OH1    0  -0.665   0.0486  -2.5712   0.1382
 GNS  C4   C  CH1    0  -0.012   2.0096  -1.2027  -0.2081
 GNS  C5   C  CH1    0  -0.012   2.5862   0.1922   0.0432
 GNS  O5   O  O2     0  -0.500   1.6667   1.1711  -0.4080
 GNS  C6   C  CH2    0  -0.162   3.8831   0.4122  -0.7043
 GNS  O6   O  OH1    0  -0.670   4.4136   1.6654  -0.3434
 GNS  O4   O  OH1    0  -0.675   2.8393  -2.2163   0.3209
 GNS  O1   O  OH1    0  -0.669   0.4761   1.3850   1.5755
 GNS  H1   H  HCH1   0   0.237  -0.1692   1.9206  -0.3041
 GNS  H2   H  HCH1   0   0.266  -0.4358  -0.3435  -1.0768
 GNS  HN   H  HNC1   0   0.372  -1.5180   0.0153   1.6168
 GNS  H3   H  HCH1   0   0.205   0.7953  -1.2578   1.5503
 GNS  HO3  H  HOH1   0   0.446   0.6769  -3.2646   0.3676
 GNS  H4   H  HCH1   0   0.221   1.8719  -1.3350  -1.2917
 GNS  H5   H  HCH1   0   0.220   2.7775   0.3057   1.1197
 GNS  H61  H  HCH2   0   0.199   4.5733  -0.4006  -0.4495
 GNS  H62  H  HCH2   0   0.197   3.6898   0.3447  -1.7842
 GNS  H6O  H  HOH1   0   0.456   5.2551   1.7721  -0.7955
 GNS  HO4  H  HOH1   0   0.461   3.4667  -2.4930  -0.3524
 GNS  HO1  H  HOH1   0   0.464   0.6292   2.3238   1.7243

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
 GNS  C1  C2   single  1.535  0.020  1.535
 GNS  C1  O5   single  1.402  0.020  1.402
 GNS  C1  O1   single  1.394  0.020  1.394
 GNS  C1  H1   single  0.970  0.020  1.090
 GNS  C2  N    single  1.449  0.020  1.449
 GNS  C2  C3   single  1.527  0.020  1.527
 GNS  C2  H2   single  0.970  0.020  1.090
 GNS  N   S1   single  1.690  0.020  1.690
 GNS  N   HN   single  0.890  0.020  1.040
 GNS  S1  O1S  deloc   1.470  0.020  1.470
 GNS  S1  O2S  deloc   1.469  0.020  1.469
 GNS  S1  O3S  deloc   1.476  0.020  1.476
 GNS  C3  O3   single  1.404  0.020  1.404
 GNS  C3  C4   single  1.525  0.020  1.525
 GNS  C3  H3   single  0.970  0.020  1.090
 GNS  O3  HO3  single  0.850  0.020  0.980
 GNS  C4  C5   single  1.530  0.020  1.530
 GNS  C4  O4   single  1.413  0.020  1.413
 GNS  C4  H4   single  0.970  0.020  1.090
 GNS  C5  O5   single  1.417  0.020  1.417
 GNS  C5  C6   single  1.513  0.020  1.513
 GNS  C5  H5   single  0.970  0.020  1.090
 GNS  C6  O6   single  1.408  0.020  1.408
 GNS  C6  H61  single  0.970  0.020  1.090
 GNS  C6  H62  single  0.970  0.020  1.090
 GNS  O6  H6O  single  0.850  0.020  0.980
 GNS  O4  HO4  single  0.850  0.020  0.980
 GNS  O1  HO1  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
 GNS  H1   C1  O1   111.13  3.000
 GNS  H1   C1  O5   104.81  3.000
 GNS  O1   C1  O5   112.38  3.000
 GNS  H1   C1  C2   109.51  3.000
 GNS  O1   C1  C2   107.97  3.000
 GNS  O5   C1  C2   111.03  3.000
 GNS  H2   C2  C3   107.50  3.000
 GNS  H2   C2  N    108.14  3.000
 GNS  C3   C2  N    110.08  3.000
 GNS  H2   C2  C1   107.43  3.000
 GNS  C3   C2  C1   110.09  3.000
 GNS  N    C2  C1   113.38  3.000
 GNS  HN   N   S1   110.17  3.000
 GNS  HN   N   C2   111.63  3.000
 GNS  S1   N   C2   118.28  3.000
 GNS  O3S  S1  O2S  112.79  3.000
 GNS  O3S  S1  O1S  112.46  3.000
 GNS  O2S  S1  O1S  114.54  3.000
 GNS  O3S  S1  N    109.29  3.000
 GNS  O2S  S1  N    102.62  3.000
 GNS  O1S  S1  N    104.15  3.000
 GNS  H3   C3  C4   107.80  3.000
 GNS  H3   C3  O3   110.60  3.000
 GNS  C4   C3  O3   111.05  3.000
 GNS  H3   C3  C2   108.98  3.000
 GNS  C4   C3  C2   109.84  3.000
 GNS  O3   C3  C2   108.55  3.000
 GNS  HO3  O3  C3   107.32  3.000
 GNS  H4   C4  O4   110.86  3.000
 GNS  H4   C4  C5   108.57  3.000
 GNS  O4   C4  C5   111.79  3.000
 GNS  H4   C4  C3   108.03  3.000
 GNS  O4   C4  C3   107.17  3.000
 GNS  C5   C4  C3   110.36  3.000
 GNS  H5   C5  C6   108.64  3.000
 GNS  H5   C5  O5   110.70  3.000
 GNS  C6   C5  O5   107.37  3.000
 GNS  H5   C5  C4   108.70  3.000
 GNS  C6   C5  C4   111.99  3.000
 GNS  O5   C5  C4   109.45  3.000
 GNS  C5   O5  C1   115.51  3.000
 GNS  H62  C6  H61  107.07  3.000
 GNS  H62  C6  O6   111.89  3.000
 GNS  H61  C6  O6   111.30  3.000
 GNS  H62  C6  C5   109.01  3.000
 GNS  H61  C6  C5   108.48  3.000
 GNS  O6   C6  C5   109.01  3.000
 GNS  H6O  O6  C6   107.94  3.000
 GNS  HO4  O4  C4   109.13  3.000
 GNS  HO1  O1  C1   109.23  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
 GNS  Var_01  O1S  S1  N  C2  58.74  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
 GNS  chir_01  C1  C2  O5  O1  positiv
 GNS  chir_02  C2  N   C3  C1  positiv
 GNS  chir_03  C3  O3  C2  C4  positiv
 GNS  chir_04  C4  O4  C5  C3  positiv
 GNS  chir_05  C5  O5  C4  C6  negativ

