# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 23:21:14 2022
#   Inital geometry file: a 95 line input string
#   Ligand name: 3,4-di-O-acetyl-6-O-sulfamoyl-alpha-D-glucopyranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO[S](N)(=O)=O)[C@H]1OC(C)=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
 SG4  SG4  3,4-di-O-acetyl-6-O-sulfamoyl-alpha-D-glucopyranose  D-saccharide  39  22  .  2019-10-31  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_SG4
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
 SG4  C1    C  CH1   0   0.229  17.0419  2.3572  11.5628
 SG4  O1    O  OH1   0  -0.655  18.3793  2.2549  11.2181
 SG4  C2    C  CH1   0   0.008  16.4392  3.5553  10.8273
 SG4  O2    O  OH1   0  -0.657  16.6896  3.4194   9.4572
 SG4  C3    C  CH1   0  -0.027  17.0189  4.8522  11.3923
 SG4  O3    O  O2    0  -0.471  16.3248  5.9410  10.7926
 SG4  C4    C  CH1   0   0.010  16.7892  4.8901  12.8945
 SG4  O4    O  O2    0  -0.474  17.3951  6.0501  13.4467
 SG4  C5    C  CH1   0  -0.022  17.4459  3.6549  13.5137
 SG4  O5    O  O2    0  -0.498  16.8500  2.5052  12.9505
 SG4  C6    C  CH2   0  -0.215  17.3255  3.5796  15.0163
 SG4  O6    O  OC2   0  -0.583  15.9449  3.7457  15.3768
 SG4  OAB   O  OS    0  -0.649  16.5062  4.0211  17.7965
 SG4  NAH   N  NC2   0  -0.898  15.6390  1.8509  16.9701
 SG4  SAI   S  S     0   1.581  15.5165  3.4842  16.8903
 SG4  OAQ   O  OS    0  -0.627  14.1572  3.9640  16.9355
 SG4  OAW   O  O     0  -0.428  15.4233  7.0478  13.8403
 SG4  CAX   C  C     0   0.563  16.6232  7.0492  13.9009
 SG4  CAY   C  C     0   0.559  17.0024  6.9434  10.2196
 SG4  OAZ   O  O     0  -0.433  18.2019  6.9974  10.1614
 SG4  CBA   C  CH3   0  -0.774  17.4629  8.1427  14.4856
 SG4  CBB   C  CH3   0  -0.775  16.0580  7.9736   9.6789
 SG4  H1    H  HCH1  0   0.249  16.4850  1.4505  11.3032
 SG4  HO1   H  HOH1  0   0.465  18.7146  1.3936  11.4922
 SG4  H2    H  HCH1  0   0.245  15.3615  3.5407  11.0395
 SG4  HO2   H  HOH1  0   0.459  16.0140  3.9013   8.9712
 SG4  H3    H  HCH1  0   0.270  18.0880  4.9170  11.1735
 SG4  H4    H  HCH1  0   0.275  15.7156  4.8817  13.0990
 SG4  H5    H  HCH1  0   0.261  18.5252  3.6793  13.3100
 SG4  H61   H  HCH2  0   0.274  17.7009  2.6123  15.3594
 SG4  H62   H  HCH2  0   0.269  17.9262  4.3669  15.4726
 SG4  HNAH  H  HNC2  0   0.427  15.7970  1.5194  17.9156
 SG4  HNAA  H  HNC2  0   0.422  14.8648  1.3615  16.5334
 SG4  HBA   H  HCH3  0   0.263  16.8341  8.9542  14.8399
 SG4  HBAA  H  HCH3  0   0.275  18.0553  7.7612  15.3179
 SG4  HBAB  H  HCH3  0   0.274  18.1605  8.5287  13.7418
 SG4  HBB   H  HCH3  0   0.262  16.6060  8.7636   9.1739
 SG4  HBBA  H  HCH3  0   0.272  15.3539  7.5208   8.9808
 SG4  HBBB  H  HCH3  0   0.274  15.4735  8.4085  10.4908

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
 SG4  C1   O1    single  1.385  0.020  1.385
 SG4  C1   C2    single  1.530  0.020  1.530
 SG4  C1   O5    single  1.409  0.020  1.409
 SG4  C2   O2    single  1.399  0.020  1.399
 SG4  C2   C3    single  1.529  0.020  1.529
 SG4  C3   O3    single  1.424  0.020  1.424
 SG4  C3   C4    single  1.520  0.020  1.520
 SG4  O3   CAY   single  1.339  0.020  1.339
 SG4  C4   O4    single  1.420  0.020  1.420
 SG4  C4   C5    single  1.530  0.020  1.530
 SG4  O4   CAX   single  1.342  0.020  1.342
 SG4  C5   O5    single  1.412  0.020  1.412
 SG4  C5   C6    single  1.509  0.020  1.509
 SG4  C6   O6    single  1.436  0.020  1.436
 SG4  O6   SAI   single  1.595  0.020  1.595
 SG4  OAB  SAI   deloc   1.445  0.020  1.445
 SG4  NAH  SAI   single  1.640  0.020  1.640
 SG4  SAI  OAQ   deloc   1.442  0.020  1.442
 SG4  OAW  CAX   double  1.201  0.020  1.201
 SG4  CAX  CBA   single  1.498  0.020  1.498
 SG4  CAY  OAZ   double  1.202  0.020  1.202
 SG4  CAY  CBB   single  1.499  0.020  1.499
 SG4  C1   H1    single  0.970  0.020  1.090
 SG4  O1   HO1   single  0.850  0.020  0.980
 SG4  C2   H2    single  0.970  0.020  1.090
 SG4  O2   HO2   single  0.850  0.020  0.980
 SG4  C3   H3    single  0.970  0.020  1.090
 SG4  C4   H4    single  0.970  0.020  1.090
 SG4  C5   H5    single  0.970  0.020  1.090
 SG4  C6   H61   single  0.970  0.020  1.090
 SG4  C6   H62   single  0.970  0.020  1.090
 SG4  NAH  HNAH  single  0.890  0.020  1.040
 SG4  NAH  HNAA  single  0.890  0.020  1.040
 SG4  CBA  HBA   single  0.970  0.020  1.090
 SG4  CBA  HBAA  single  0.970  0.020  1.090
 SG4  CBA  HBAB  single  0.970  0.020  1.090
 SG4  CBB  HBB   single  0.970  0.020  1.090
 SG4  CBB  HBBA  single  0.970  0.020  1.090
 SG4  CBB  HBBB  single  0.970  0.020  1.090

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
 SG4  H1    C1   O5    104.55  3.000
 SG4  H1    C1   C2    109.52  3.000
 SG4  O5    C1   C2    109.74  3.000
 SG4  H1    C1   O1    111.77  3.000
 SG4  O5    C1   O1    112.61  3.000
 SG4  C2    C1   O1    108.58  3.000
 SG4  HO1   O1   C1    109.33  3.000
 SG4  H2    C2   C3    108.17  3.000
 SG4  H2    C2   O2    111.31  3.000
 SG4  C3    C2   O2    112.11  3.000
 SG4  H2    C2   C1    106.45  3.000
 SG4  C3    C2   C1    109.72  3.000
 SG4  O2    C2   C1    108.92  3.000
 SG4  HO2   O2   C2    108.69  3.000
 SG4  H3    C3   C4    110.12  3.000
 SG4  H3    C3   O3    110.32  3.000
 SG4  C4    C3   O3    108.87  3.000
 SG4  H3    C3   C2    110.31  3.000
 SG4  C4    C3   C2    109.21  3.000
 SG4  O3    C3   C2    107.96  3.000
 SG4  CAY   O3   C3    120.40  3.000
 SG4  H4    C4   C5    109.86  3.000
 SG4  H4    C4   O4    110.64  3.000
 SG4  C5    C4   O4    108.60  3.000
 SG4  H4    C4   C3    109.46  3.000
 SG4  C5    C4   C3    108.36  3.000
 SG4  O4    C4   C3    109.88  3.000
 SG4  CAX   O4   C4    119.62  3.000
 SG4  H5    C5   C6    105.32  3.000
 SG4  H5    C5   O5    111.02  3.000
 SG4  C6    C5   O5    108.83  3.000
 SG4  H5    C5   C4    109.19  3.000
 SG4  C6    C5   C4    114.14  3.000
 SG4  O5    C5   C4    108.35  3.000
 SG4  C5    O5   C1    114.89  3.000
 SG4  H62   C6   H61   108.57  3.000
 SG4  H62   C6   O6    109.94  3.000
 SG4  H61   C6   O6    110.71  3.000
 SG4  H62   C6   C5    109.67  3.000
 SG4  H61   C6   C5    109.22  3.000
 SG4  O6    C6   C5    108.71  3.000
 SG4  SAI   O6   C6    118.52  3.000
 SG4  HNAA  NAH  HNAH  111.25  3.000
 SG4  HNAA  NAH  SAI   113.73  3.000
 SG4  HNAH  NAH  SAI   112.49  3.000
 SG4  OAQ   SAI  NAH   113.59  3.000
 SG4  OAQ   SAI  OAB   120.14  3.000
 SG4  NAH   SAI  OAB   106.76  3.000
 SG4  OAQ   SAI  O6    103.21  3.000
 SG4  NAH   SAI  O6    100.92  3.000
 SG4  OAB   SAI  O6    110.50  3.000
 SG4  CBA   CAX  OAW   125.49  3.000
 SG4  CBA   CAX  O4    110.69  3.000
 SG4  OAW   CAX  O4    123.82  3.000
 SG4  CBB   CAY  OAZ   125.48  3.000
 SG4  CBB   CAY  O3    110.50  3.000
 SG4  OAZ   CAY  O3    124.02  3.000
 SG4  HBAB  CBA  HBAA  107.27  3.000
 SG4  HBAB  CBA  HBA   109.18  3.000
 SG4  HBAA  CBA  HBA   109.08  3.000
 SG4  HBAB  CBA  CAX   110.55  3.000
 SG4  HBAA  CBA  CAX   110.32  3.000
 SG4  HBA   CBA  CAX   110.38  3.000
 SG4  HBBB  CBB  HBBA  107.23  3.000
 SG4  HBBB  CBB  HBB   109.05  3.000
 SG4  HBBA  CBB  HBB   109.29  3.000
 SG4  HBBB  CBB  CAY   110.07  3.000
 SG4  HBBA  CBB  CAY   110.64  3.000
 SG4  HBB   CBB  CAY   110.48  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
 SG4  Var_01  OAZ   CAY  O3   C3      0.44  30.0  3
 SG4  Var_02  OAW   CAX  O4   C4     -2.09  30.0  3
 SG4  Var_03  OAB   SAI  O6   C6     40.59  30.0  3
 SG4  Var_04  HBB   CBB  CAY  O3   -177.38  30.0  3
 SG4  Var_05  HBA   CBA  CAX  O4    179.27  30.0  3
 SG4  Var_06  HNAH  NAH  SAI  O6    155.28  30.0  3
 SG4  Var_07  H61   C6   O6   SAI    50.78  30.0  1

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
 SG4  chir_01  C1  O1  C2  O5  positiv
 SG4  chir_02  C2  O2  C1  C3  negativ
 SG4  chir_03  C3  O3  C4  C2  negativ
 SG4  chir_04  C4  O4  C5  C3  positiv
 SG4  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
 SG4  plan-1  O4   0.020
 SG4  plan-1  OAW  0.020
 SG4  plan-1  CAX  0.020
 SG4  plan-1  CBA  0.020
 SG4  plan-2  O3   0.020
 SG4  plan-2  CAY  0.020
 SG4  plan-2  OAZ  0.020
 SG4  plan-2  CBB  0.020

