# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 15:47:55 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: 2-amino-2-deoxy-N-{2-[(trihydroxystannanyl)oxy]ethyl}-alpha-L-gulopyranosylamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@H]1NCCO[Sn](O)(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
 HGT  HGT  2-amino-2-deoxy-N-{2-[(trihydroxystannanyl)oxy]ethyl}-alpha-L-gulopyranosylamine  ligand  39  19  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_HGT
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
 HGT  O2    O   OH1   0  -0.625  -16.8988  -0.9466  25.7832
 HGT  C10   C   CH1   0   0.060  -15.5874  -0.4339  25.8267
 HGT  C23   C   CH1   0  -0.051  -15.4058   0.6640  26.8674
 HGT  O4    O   OH1   0  -0.695  -16.3456   1.6799  26.6038
 HGT  C25   C   CH1   0  -0.177  -13.9620   1.1818  26.8273
 HGT  N2    N   NH2   0  -0.730  -13.7181   1.8341  25.5533
 HGT  C2    C   CH1   0  -0.139  -14.5407  -1.5473  26.0355
 HGT  C26   C   CH2   0  -0.107  -14.8546  -2.4692  27.2189
 HGT  O5    O   OH1   0  -0.657  -13.8637  -3.4506  27.4073
 HGT  O1    O   O2    0  -0.500  -13.2372  -1.0139  26.1053
 HGT  C24   C   CH1   0   0.117  -13.0352  -0.0188  27.0828
 HGT  N1    N   NH1   0  -0.640  -11.6225   0.2123  27.1533
 HGT  C22   C   CH2   0  -0.323  -10.9196   0.8268  26.0442
 HGT  C21   C   CH2   0  -0.161   -9.4656   0.3832  26.0721
 HGT  O3    O   O2    0  -0.574   -8.7725   1.0437  25.0262
 HGT  SNN   SN  SN    0   1.378   -7.0381   0.3942  24.4091
 HGT  O36   O   OH1   0  -0.796   -5.7899   0.6437  25.8843
 HGT  O35   O   OH1   0  -0.820   -7.0718  -1.5059  23.9803
 HGT  O34   O   OH1   0  -0.780   -6.5764   1.3843  22.7972
 HGT  HO2   H   HOH1  0   0.418  -17.2089  -1.1215  26.6777
 HGT  H10   H   HCH1  0   0.298  -15.4073   0.0001  24.8395
 HGT  H23   H   HCH1  0   0.270  -15.5804   0.2451  27.8719
 HGT  HO4   H   HOH1  0   0.441  -16.3083   2.3154  27.3262
 HGT  H25   H   HCH1  0   0.227  -13.8327   1.8597  27.6876
 HGT  HN21  H   HNH2  0   0.340  -12.9216   2.4513  25.6270
 HGT  HN22  H   HNH2  0   0.324  -14.5044   2.4374  25.3429
 HGT  H2    H   HCH1  0   0.240  -14.5428  -2.1725  25.1350
 HGT  H261  H   HCH2  0   0.243  -15.8384  -2.9235  27.0548
 HGT  H262  H   HCH2  0   0.138  -14.9218  -1.9193  28.1609
 HGT  HO5   H   HOH1  0   0.446  -13.8388  -4.0081  26.6234
 HGT  H24   H   HCH1  0   0.281  -13.3056  -0.3906  28.0830
 HGT  HN1   H   HNH1  0   0.357  -11.3825   0.6485  28.0317
 HGT  H221  H   HCH2  0   0.187  -10.9485   1.9249  26.0591
 HGT  H222  H   HCH2  0   0.205  -11.3736   0.5071  25.1066
 HGT  H211  H   HCH2  0   0.229   -9.4312  -0.7088  25.9745
 HGT  H212  H   HCH2  0   0.179   -9.0267   0.6311  27.0476
 HGT  H36   H   HOH1  0   0.471   -4.9066   0.3248  25.6637
 HGT  H35   H   HOH1  0   0.447   -7.7149  -1.7052  23.2896
 HGT  H34   H   HOH1  0   0.482   -6.6433   2.3374  22.9302

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
 HGT  O2   C10   single  1.409  0.020  1.409
 HGT  O2   HO2   single  0.850  0.020  0.980
 HGT  C10  C23   single  1.524  0.020  1.524
 HGT  C10  C2    single  1.542  0.020  1.542
 HGT  C10  H10   single  0.970  0.020  1.090
 HGT  C23  O4    single  1.409  0.020  1.409
 HGT  C23  C25   single  1.534  0.020  1.534
 HGT  C23  H23   single  0.970  0.020  1.090
 HGT  O4   HO4   single  0.850  0.020  0.980
 HGT  C25  N2    single  1.452  0.020  1.452
 HGT  C25  C24   single  1.538  0.020  1.538
 HGT  C25  H25   single  0.970  0.020  1.090
 HGT  N2   HN21  single  0.890  0.020  1.040
 HGT  N2   HN22  single  0.890  0.020  1.040
 HGT  C2   C26   single  1.533  0.020  1.533
 HGT  C2   O1    single  1.410  0.020  1.410
 HGT  C2   H2    single  0.970  0.020  1.090
 HGT  C26  O5    single  1.407  0.020  1.407
 HGT  C26  H261  single  0.970  0.020  1.090
 HGT  C26  H262  single  0.970  0.020  1.090
 HGT  O5   HO5   single  0.850  0.020  0.980
 HGT  O1   C24   single  1.409  0.020  1.409
 HGT  C24  N1    single  1.433  0.020  1.433
 HGT  C24  H24   single  0.970  0.020  1.090
 HGT  N1   C22   single  1.450  0.020  1.450
 HGT  N1   HN1   single  0.890  0.020  1.040
 HGT  C22  C21   single  1.520  0.020  1.520
 HGT  C22  H221  single  0.970  0.020  1.090
 HGT  C22  H222  single  0.970  0.020  1.090
 HGT  C21  O3    single  1.418  0.020  1.418
 HGT  C21  H211  single  0.970  0.020  1.090
 HGT  C21  H212  single  0.970  0.020  1.090
 HGT  O3   SNN   single  1.952  0.020  1.952
 HGT  SNN  O36   single  1.948  0.020  1.948
 HGT  SNN  O35   single  1.948  0.020  1.948
 HGT  SNN  O34   single  1.947  0.020  1.947
 HGT  O36  H36   single  0.850  0.020  0.980
 HGT  O35  H35   single  0.850  0.020  0.980
 HGT  O34  H34   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
 HGT  HO2   O2   C10   109.71  3.000
 HGT  H10   C10  C2    107.28  3.000
 HGT  H10   C10  C23   108.13  3.000
 HGT  C2    C10  C23   110.30  3.000
 HGT  H10   C10  O2    105.66  3.000
 HGT  C2    C10  O2    111.91  3.000
 HGT  C23   C10  O2    113.22  3.000
 HGT  H23   C23  C25   107.52  3.000
 HGT  H23   C23  O4    109.81  3.000
 HGT  C25   C23  O4    112.30  3.000
 HGT  H23   C23  C10   109.26  3.000
 HGT  C25   C23  C10   109.72  3.000
 HGT  O4    C23  C10   108.20  3.000
 HGT  HO4   O4   C23   108.04  3.000
 HGT  H25   C25  C24   106.24  3.000
 HGT  H25   C25  N2    112.87  3.000
 HGT  C24   C25  N2    113.28  3.000
 HGT  H25   C25  C23   107.30  3.000
 HGT  C24   C25  C23   107.41  3.000
 HGT  N2    C25  C23   109.43  3.000
 HGT  HN22  N2   HN21  105.26  3.000
 HGT  HN22  N2   C25   108.63  3.000
 HGT  HN21  N2   C25   110.05  3.000
 HGT  H2    C2   O1    104.96  3.000
 HGT  H2    C2   C26   106.91  3.000
 HGT  O1    C2   C26   112.25  3.000
 HGT  H2    C2   C10   107.41  3.000
 HGT  O1    C2   C10   111.16  3.000
 HGT  C26   C2   C10   113.56  3.000
 HGT  H262  C26  H261  106.40  3.000
 HGT  H262  C26  O5    106.19  3.000
 HGT  H261  C26  O5    111.29  3.000
 HGT  H262  C26  C2    112.06  3.000
 HGT  H261  C26  C2    108.52  3.000
 HGT  O5    C26  C2    112.25  3.000
 HGT  HO5   O5   C26   108.25  3.000
 HGT  C24   O1   C2    115.71  3.000
 HGT  H24   C24  N1    104.59  3.000
 HGT  H24   C24  O1    110.88  3.000
 HGT  N1    C24  O1    106.81  3.000
 HGT  H24   C24  C25   105.46  3.000
 HGT  N1    C24  C25   118.44  3.000
 HGT  O1    C24  C25   110.46  3.000
 HGT  HN1   N1   C22   111.54  3.000
 HGT  HN1   N1   C24   110.29  3.000
 HGT  C22   N1   C24   120.57  3.000
 HGT  H222  C22  H221  107.10  3.000
 HGT  H222  C22  C21   109.18  3.000
 HGT  H221  C22  C21   108.45  3.000
 HGT  H222  C22  N1    109.38  3.000
 HGT  H221  C22  N1    113.61  3.000
 HGT  C21   C22  N1    109.02  3.000
 HGT  H212  C21  H211  106.93  3.000
 HGT  H212  C21  O3    110.78  3.000
 HGT  H211  C21  O3    112.51  3.000
 HGT  H212  C21  C22   109.43  3.000
 HGT  H211  C21  C22   108.59  3.000
 HGT  O3    C21  C22   108.55  3.000
 HGT  SNN   O3   C21   120.83  3.000
 HGT  O34   SNN  O35   108.53  3.000
 HGT  O34   SNN  O36   114.19  3.000
 HGT  O35   SNN  O36   107.61  3.000
 HGT  O34   SNN  O3    107.65  3.000
 HGT  O35   SNN  O3    112.25  3.000
 HGT  O36   SNN  O3    106.69  3.000
 HGT  H36   O36  SNN   111.78  3.000
 HGT  H35   O35  SNN   111.76  3.000
 HGT  H34   O34  SNN   111.83  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
 HGT  Var_01  C21  C22  N1   C24  -153.86  30.0  3
 HGT  Var_02  O3   C21  C22  N1   -177.00  30.0  3
 HGT  Var_03  O36  SNN  O3   C21   -66.13  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
 HGT  chir_01  C10  O2  C23  C2   negativ
 HGT  chir_02  C23  O4  C10  C25  negativ
 HGT  chir_03  C25  N2  C23  C24  negativ
 HGT  chir_04  C2   O1  C10  C26  positiv
 HGT  chir_05  C24  O1  N1   C25  negativ

