# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 02:36:10 2020
#   Inital geometry file: a 97 line input string
#   Ligand name: N-(4-sulfamoylphenyl)-beta-D-glucopyranosylamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
#
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
 BO1  BO1  N-(4-sulfamoylphenyl)-beta-D-glucopyranosylamine  D-saccharide  40  22  .  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_BO1
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
 BO1  S1    S  S     0   1.357   5.0035   0.5018  -0.1077
 BO1  O1    O  OS    0  -0.665   5.7433   0.2967   1.1279
 BO1  O2    O  OS    0  -0.664   5.0202   1.8035  -0.7568
 BO1  N1    N  NC2   0  -0.880   5.6444  -0.5570  -1.1978
 BO1  C1    C  CR6   0  -0.247   3.3263   0.0495   0.1739
 BO1  C2    C  CR16  0  -0.223   2.3256   0.5485  -0.6513
 BO1  C3    C  CR16  0  -0.327   1.0107   0.1710  -0.4606
 BO1  C4    C  CR6   0   0.412   0.6705  -0.7333   0.5560
 BO1  C5    C  CR16  0  -0.337   1.6924  -1.2123   1.3915
 BO1  C6    C  CR16  0  -0.219   3.0025  -0.8287   1.2042
 BO1  N2    N  NH1   0  -0.747  -0.6081  -1.1829   0.7516
 BO1  C7    C  CH1   0   0.192  -1.7389  -0.6907   0.0512
 BO1  C8    C  CH1   0  -0.022  -2.9042  -1.6757   0.1758
 BO1  C9    C  CH1   0  -0.006  -4.1306  -1.0912  -0.5114
 BO1  C10   C  CH1   0   0.039  -4.4246   0.3163  -0.0044
 BO1  C11   C  CH1   0  -0.014  -3.1684   1.1778  -0.1352
 BO1  C12   C  CH2   0  -0.157  -3.3686   2.5674   0.4312
 BO1  O3    O  O2    0  -0.489  -2.1095   0.5673   0.5718
 BO1  O4    O  OH1   0  -0.662  -2.6161  -2.9005  -0.4477
 BO1  O5    O  OH1   0  -0.672  -5.2822  -1.8681  -0.2855
 BO1  O6    O  OH1   0  -0.672  -5.4546   0.9192  -0.7470
 BO1  O7    O  OH1   0  -0.667  -2.2034   3.3224   0.2010
 BO1  HN11  H  HNC2  0   0.413   5.6786  -1.5111  -0.8562
 BO1  HN12  H  HNC2  0   0.412   5.1982  -0.5188  -2.1076
 BO1  H2    H  HCR6  0   0.281   2.5559   1.2488  -1.4432
 BO1  H3    H  HCR6  0   0.278   0.2556   0.6007  -1.1033
 BO1  H5    H  HCR6  0   0.275   1.4492  -1.8959   2.1958
 BO1  H6    H  HCR6  0   0.280   3.7648  -1.2157   1.8672
 BO1  HN2   H  HNH1  0   0.396  -0.7879  -1.6154   1.6463
 BO1  H7    H  HCH1  0   0.223  -1.4828  -0.5924  -1.0141
 BO1  H8    H  HCH1  0   0.226  -3.1280  -1.8091   1.2462
 BO1  H9    H  HCH1  0   0.218  -3.9126  -1.0211  -1.5894
 BO1  H10   H  HCH1  0   0.213  -4.6901   0.2550   1.0632
 BO1  H11   H  HCH1  0   0.221  -2.9109   1.2635  -1.2045
 BO1  H121  H  HCH2  0   0.213  -4.2431   3.0148  -0.0524
 BO1  H122  H  HCH2  0   0.195  -3.5996   2.4859   1.5029
 BO1  HO4   H  HOH1  0   0.456  -1.9275  -3.3513   0.0514
 BO1  HO5   H  HOH1  0   0.458  -5.2013  -2.6913  -0.7772
 BO1  HO6   H  HOH1  0   0.454  -6.2378   0.3628  -0.6796
 BO1  HO7   H  HOH1  0   0.456  -2.3750   4.2235   0.4882

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
 BO1  S1   O1    double    1.455  0.020  1.455
 BO1  S1   O2    double    1.455  0.020  1.455
 BO1  S1   N1    single    1.649  0.020  1.649
 BO1  S1   C1    single    1.760  0.020  1.760
 BO1  N1   HN11  single    0.890  0.020  1.040
 BO1  N1   HN12  single    0.890  0.020  1.040
 BO1  C1   C2    aromatic  1.390  0.020  1.390
 BO1  C1   C6    aromatic  1.392  0.020  1.392
 BO1  C2   C3    aromatic  1.381  0.020  1.381
 BO1  C2   H2    single    0.930  0.020  1.080
 BO1  C3   C4    aromatic  1.403  0.020  1.403
 BO1  C3   H3    single    0.930  0.020  1.080
 BO1  C4   C5    aromatic  1.404  0.020  1.404
 BO1  C4   N2    single    1.369  0.020  1.369
 BO1  C5   C6    aromatic  1.378  0.020  1.378
 BO1  C5   H5    single    0.930  0.020  1.080
 BO1  C6   H6    single    0.930  0.020  1.080
 BO1  N2   C7    single    1.418  0.020  1.418
 BO1  N2   HN2   single    0.890  0.020  1.040
 BO1  C7   C8    single    1.531  0.020  1.531
 BO1  C7   O3    single    1.411  0.020  1.411
 BO1  C7   H7    single    0.970  0.020  1.090
 BO1  C8   C9    single    1.522  0.020  1.522
 BO1  C8   O4    single    1.404  0.020  1.404
 BO1  C8   H8    single    0.970  0.020  1.090
 BO1  C9   C10   single    1.525  0.020  1.525
 BO1  C9   O5    single    1.407  0.020  1.407
 BO1  C9   H9    single    0.970  0.020  1.090
 BO1  C10  C11   single    1.529  0.020  1.529
 BO1  C10  O6    single    1.406  0.020  1.406
 BO1  C10  H10   single    0.970  0.020  1.090
 BO1  C11  C12   single    1.514  0.020  1.514
 BO1  C11  O3    single    1.412  0.020  1.412
 BO1  C11  H11   single    0.970  0.020  1.090
 BO1  C12  O7    single    1.407  0.020  1.407
 BO1  C12  H121  single    0.970  0.020  1.090
 BO1  C12  H122  single    0.970  0.020  1.090
 BO1  O4   HO4   single    0.850  0.020  0.980
 BO1  O5   HO5   single    0.850  0.020  0.980
 BO1  O6   HO6   single    0.850  0.020  0.980
 BO1  O7   HO7   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
 BO1  C1    S1   N1    108.12  3.000
 BO1  C1    S1   O2    108.20  3.000
 BO1  N1    S1   O2    105.97  3.000
 BO1  C1    S1   O1    108.21  3.000
 BO1  N1    S1   O1    105.86  3.000
 BO1  O2    S1   O1    119.96  3.000
 BO1  HN12  N1   HN11  110.64  3.000
 BO1  HN12  N1   S1    113.44  3.000
 BO1  HN11  N1   S1    113.24  3.000
 BO1  C6    C1   C2    119.90  3.000
 BO1  C6    C1   S1    120.15  3.000
 BO1  C2    C1   S1    119.93  3.000
 BO1  H2    C2   C3    118.72  3.000
 BO1  H2    C2   C1    120.92  3.000
 BO1  C3    C2   C1    120.36  3.000
 BO1  H3    C3   C4    121.19  3.000
 BO1  H3    C3   C2    118.32  3.000
 BO1  C4    C3   C2    120.48  3.000
 BO1  N2    C4   C5    118.85  3.000
 BO1  N2    C4   C3    122.80  3.000
 BO1  C5    C4   C3    118.34  3.000
 BO1  H5    C5   C6    119.35  3.000
 BO1  H5    C5   C4    119.58  3.000
 BO1  C6    C5   C4    121.08  3.000
 BO1  H6    C6   C5    119.15  3.000
 BO1  H6    C6   C1    121.02  3.000
 BO1  C5    C6   C1    119.83  3.000
 BO1  HN2   N2   C7    116.38  3.000
 BO1  HN2   N2   C4    115.68  3.000
 BO1  C7    N2   C4    124.05  3.000
 BO1  H7    C7   O3    109.81  3.000
 BO1  H7    C7   C8    108.27  3.000
 BO1  O3    C7   C8    110.10  3.000
 BO1  H7    C7   N2    108.88  3.000
 BO1  O3    C7   N2    109.67  3.000
 BO1  C8    C7   N2    110.08  3.000
 BO1  H8    C8   O4    111.56  3.000
 BO1  H8    C8   C9    108.75  3.000
 BO1  O4    C8   C9    107.44  3.000
 BO1  H8    C8   C7    108.16  3.000
 BO1  O4    C8   C7    111.65  3.000
 BO1  C9    C8   C7    109.24  3.000
 BO1  H9    C9   O5    110.73  3.000
 BO1  H9    C9   C10   107.74  3.000
 BO1  O5    C9   C10   107.37  3.000
 BO1  H9    C9   C8    107.85  3.000
 BO1  O5    C9   C8    112.01  3.000
 BO1  C10   C9   C8    111.08  3.000
 BO1  H10   C10  O6    111.05  3.000
 BO1  H10   C10  C11   108.19  3.000
 BO1  O6    C10  C11   108.37  3.000
 BO1  H10   C10  C9    108.50  3.000
 BO1  O6    C10  C9    111.20  3.000
 BO1  C11   C10  C9    109.48  3.000
 BO1  H11   C11  O3    110.11  3.000
 BO1  H11   C11  C12   108.80  3.000
 BO1  O3    C11  C12   107.98  3.000
 BO1  H11   C11  C10   108.57  3.000
 BO1  O3    C11  C10   109.25  3.000
 BO1  C12   C11  C10   112.12  3.000
 BO1  H122  C12  H121  107.04  3.000
 BO1  H122  C12  O7    111.91  3.000
 BO1  H121  C12  O7    111.71  3.000
 BO1  H122  C12  C11   108.93  3.000
 BO1  H121  C12  C11   108.39  3.000
 BO1  O7    C12  C11   108.77  3.000
 BO1  C11   O3   C7    113.43  3.000
 BO1  HO4   O4   C8    108.97  3.000
 BO1  HO5   O5   C9    108.75  3.000
 BO1  HO6   O6   C10   108.13  3.000
 BO1  HO7   O7   C12   107.84  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
 BO1  CONST_01  C4    C3  C2  C1    0.00   0.0  0
 BO1  CONST_02  C4    C5  C6  C1    0.00   0.0  0
 BO1  CONST_03  C5    C6  C1  C2    0.00   0.0  0
 BO1  CONST_04  C5    C4  C3  C2    0.00   0.0  0
 BO1  CONST_05  C6    C1  C2  C3    0.00   0.0  0
 BO1  CONST_06  C6    C5  C4  C3    0.00   0.0  0
 BO1  CONST_07  C3    C2  C1  S1  180.00   0.0  0
 BO1  CONST_08  C5    C6  C1  S1  180.00   0.0  0
 BO1  CONST_09  N2    C4  C3  C2  180.00   0.0  0
 BO1  CONST_10  N2    C4  C5  C6  180.00   0.0  0
 BO1  CONST_11  C7    N2  C4  C3    0.00   0.0  0
 BO1  CONST_12  C7    N2  C4  C5  180.00   0.0  0
 BO1  CONST_13  H3    C3  C2  C1  180.00   0.0  0
 BO1  CONST_14  H5    C5  C6  C1  180.00   0.0  0
 BO1  CONST_15  H6    C6  C1  C2  180.00   0.0  0
 BO1  CONST_16  H2    C2  C3  C4  180.00   0.0  0
 BO1  Var_01    C2    C1  S1  O1  158.37  30.0  2
 BO1  Var_02    HN11  N1  S1  C1  -63.74  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
 BO1  chir_01  C7   N2  C8   O3   negativ
 BO1  chir_02  C8   O4  C7   C9   negativ
 BO1  chir_03  C9   O5  C8   C10  positiv
 BO1  chir_04  C10  O6  C11  C9   positiv
 BO1  chir_05  C11  O3  C10  C12  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
 BO1  plan-1  S1   0.020
 BO1  plan-1  C1   0.020
 BO1  plan-1  C2   0.020
 BO1  plan-1  C3   0.020
 BO1  plan-1  C4   0.020
 BO1  plan-1  C5   0.020
 BO1  plan-1  C6   0.020
 BO1  plan-1  N2   0.020
 BO1  plan-1  H2   0.020
 BO1  plan-1  H3   0.020
 BO1  plan-1  H5   0.020
 BO1  plan-1  H6   0.020
 BO1  plan-2  C4   0.020
 BO1  plan-2  N2   0.020
 BO1  plan-2  C7   0.020
 BO1  plan-2  HN2  0.020

