# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 15:49:22 2022
#   Inital geometry file: a 93 line input string
#   Ligand name: hexyl 3-amino-3-deoxy-beta-D-galactopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](N)[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
 AIG  AIG  'hexyl 3-amino-3-deoxy-beta-D-galactopyranoside'  D-saccharide  43  18  .  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_AIG
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
 AIG  C1    C  CH1   0   0.326  17.9947  64.4565  46.1713
 AIG  O1    O  O2    0  -0.489  17.5696  65.5308  45.4279
 AIG  C2    C  CH1   0   0.037  17.0996  63.2581  45.8915
 AIG  O2    O  OH1   0  -0.676  15.7857  63.5446  46.2903
 AIG  C3    C  CH1   0  -0.170  17.6354  62.0498  46.6650
 AIG  C4    C  CH1   0   0.006  19.1082  61.7982  46.3349
 AIG  O4    O  OH1   0  -0.671  19.1911  61.3371  45.0045
 AIG  C5    C  CH1   0   0.000  19.8819  63.1000  46.5584
 AIG  O5    O  O2    0  -0.501  19.3155  64.1501  45.8030
 AIG  C6    C  CH2   0  -0.166  21.3453  62.9884  46.1917
 AIG  O6    O  OH1   0  -0.664  22.0048  64.1687  46.5836
 AIG  N3    N  NH2   0  -0.802  16.7328  60.9350  46.4506
 AIG  C1'   C  CH2   0  -0.157  18.1587  66.7763  45.7676
 AIG  C2'   C  CH2   0  -0.466  17.3296  67.9175  45.2129
 AIG  C3'   C  CH2   0  -0.433  17.3757  68.1066  43.6968
 AIG  C4'   C  CH2   0  -0.404  16.7415  67.0144  42.8376
 AIG  C5'   C  CH2   0  -0.422  15.2749  66.7382  43.1453
 AIG  C6'   C  CH3   0  -0.657  14.6487  65.7607  42.1595
 AIG  H1    H  HCH1  0   0.172  17.9614  64.6908  47.2549
 AIG  H2    H  HCH1  0   0.199  17.1480  63.0450  44.8113
 AIG  HO2   H  HOH1  0   0.441  15.3670  62.6800  46.4123
 AIG  H3    H  HCH1  0   0.246  17.5896  62.3013  47.7316
 AIG  H4    H  HCH1  0   0.230  19.4945  61.0474  47.0378
 AIG  HO4   H  HOH1  0   0.457  19.9793  60.7965  44.9044
 AIG  H5    H  HCH1  0   0.214  19.8136  63.3304  47.6353
 AIG  H61   H  HCH2  0   0.201  21.7534  62.1052  46.7017
 AIG  H62   H  HCH2  0   0.200  21.4413  62.8121  45.1130
 AIG  HO6   H  HOH1  0   0.453  22.9192  64.1098  46.2934
 AIG  HN31  H  HNH2  0   0.357  16.8885  60.2145  47.1438
 AIG  HN32  H  HNH2  0   0.347  16.9142  60.5150  45.5466
 AIG  H1'1  H  HCH2  0   0.209  18.2179  66.8674  46.8603
 AIG  H1'2  H  HCH2  0   0.204  19.1834  66.8407  45.3833
 AIG  H2'1  H  HCH2  0   0.225  16.2986  67.8212  45.5647
 AIG  H2'2  H  HCH2  0   0.234  17.7151  68.8306  45.6755
 AIG  H3'1  H  HCH2  0   0.216  16.8837  69.0565  43.4648
 AIG  H3'2  H  HCH2  0   0.217  18.4203  68.2326  43.3935
 AIG  H4'1  H  HCH2  0   0.207  16.8280  67.3220  41.7899
 AIG  H4'2  H  HCH2  0   0.210  17.3097  66.0851  42.9226
 AIG  H5'1  H  HCH2  0   0.213  15.1778  66.3378  44.1573
 AIG  H5'2  H  HCH2  0   0.204  14.7148  67.6791  43.1332
 AIG  H6'1  H  HCH3  0   0.223  13.6017  65.5672  42.3958
 AIG  H6'2  H  HCH3  0   0.213  14.6920  66.1451  41.1387
 AIG  H6'3  H  HCH3  0   0.213  15.1712  64.8021  42.1707

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
 AIG  C1   O1    single  1.374  0.020  1.374
 AIG  C1   C2    single  1.522  0.020  1.522
 AIG  C1   O5    single  1.405  0.020  1.405
 AIG  C1   H1    single  0.970  0.020  1.090
 AIG  O1   C1'   single  1.419  0.020  1.419
 AIG  C2   O2    single  1.403  0.020  1.403
 AIG  C2   C3    single  1.532  0.020  1.532
 AIG  C2   H2    single  0.970  0.020  1.090
 AIG  O2   HO2   single  0.850  0.020  0.980
 AIG  C3   C4    single  1.530  0.020  1.530
 AIG  C3   N3    single  1.450  0.020  1.450
 AIG  C3   H3    single  0.970  0.020  1.090
 AIG  C4   O4    single  1.410  0.020  1.410
 AIG  C4   C5    single  1.531  0.020  1.531
 AIG  C4   H4    single  0.970  0.020  1.090
 AIG  O4   HO4   single  0.850  0.020  0.980
 AIG  C5   O5    single  1.412  0.020  1.412
 AIG  C5   C6    single  1.513  0.020  1.513
 AIG  C5   H5    single  0.970  0.020  1.090
 AIG  C6   O6    single  1.408  0.020  1.408
 AIG  C6   H61   single  0.970  0.020  1.090
 AIG  C6   H62   single  0.970  0.020  1.090
 AIG  O6   HO6   single  0.850  0.020  0.980
 AIG  N3   HN31  single  0.890  0.020  1.040
 AIG  N3   HN32  single  0.890  0.020  1.040
 AIG  C1'  C2'   single  1.516  0.020  1.516
 AIG  C1'  H1'1  single  0.970  0.020  1.090
 AIG  C1'  H1'2  single  0.970  0.020  1.090
 AIG  C2'  C3'   single  1.528  0.020  1.528
 AIG  C2'  H2'1  single  0.970  0.020  1.090
 AIG  C2'  H2'2  single  0.970  0.020  1.090
 AIG  C3'  C4'   single  1.528  0.020  1.528
 AIG  C3'  H3'1  single  0.970  0.020  1.090
 AIG  C3'  H3'2  single  0.970  0.020  1.090
 AIG  C4'  C5'   single  1.524  0.020  1.524
 AIG  C4'  H4'1  single  0.970  0.020  1.090
 AIG  C4'  H4'2  single  0.970  0.020  1.090
 AIG  C5'  C6'   single  1.523  0.020  1.523
 AIG  C5'  H5'1  single  0.970  0.020  1.090
 AIG  C5'  H5'2  single  0.970  0.020  1.090
 AIG  C6'  H6'1  single  0.970  0.020  1.090
 AIG  C6'  H6'2  single  0.970  0.020  1.090
 AIG  C6'  H6'3  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
 AIG  H1    C1   O5    109.29  3.000
 AIG  H1    C1   C2    109.17  3.000
 AIG  O5    C1   C2    109.46  3.000
 AIG  H1    C1   O1    110.74  3.000
 AIG  O5    C1   O1    108.63  3.000
 AIG  C2    C1   O1    109.53  3.000
 AIG  C1'   O1   C1    115.36  3.000
 AIG  H2    C2   C3    109.09  3.000
 AIG  H2    C2   O2    111.05  3.000
 AIG  C3    C2   O2    110.20  3.000
 AIG  H2    C2   C1    107.86  3.000
 AIG  C3    C2   C1    108.82  3.000
 AIG  O2    C2   C1    109.75  3.000
 AIG  HO2   O2   C2    104.98  3.000
 AIG  H3    C3   N3    107.10  3.000
 AIG  H3    C3   C4    106.72  3.000
 AIG  N3    C3   C4    116.15  3.000
 AIG  H3    C3   C2    107.19  3.000
 AIG  N3    C3   C2    108.30  3.000
 AIG  C4    C3   C2    110.95  3.000
 AIG  H4    C4   C5    108.06  3.000
 AIG  H4    C4   O4    111.07  3.000
 AIG  C5    C4   O4    112.70  3.000
 AIG  H4    C4   C3    108.23  3.000
 AIG  C5    C4   C3    108.37  3.000
 AIG  O4    C4   C3    108.29  3.000
 AIG  HO4   O4   C4    109.29  3.000
 AIG  H5    C5   C6    108.18  3.000
 AIG  H5    C5   O5    110.00  3.000
 AIG  C6    C5   O5    108.26  3.000
 AIG  H5    C5   C4    106.78  3.000
 AIG  C6    C5   C4    113.00  3.000
 AIG  O5    C5   C4    110.58  3.000
 AIG  C5    O5   C1    113.52  3.000
 AIG  H62   C6   H61   107.15  3.000
 AIG  H62   C6   O6    111.56  3.000
 AIG  H61   C6   O6    111.77  3.000
 AIG  H62   C6   C5    109.56  3.000
 AIG  H61   C6   C5    107.83  3.000
 AIG  O6    C6   C5    108.89  3.000
 AIG  HO6   O6   C6    108.08  3.000
 AIG  HN32  N3   HN31  106.78  3.000
 AIG  HN32  N3   C3    109.83  3.000
 AIG  HN31  N3   C3    110.50  3.000
 AIG  H1'2  C1'  H1'1  107.07  3.000
 AIG  H1'2  C1'  C2'   109.80  3.000
 AIG  H1'1  C1'  C2'   109.34  3.000
 AIG  H1'2  C1'  O1    110.84  3.000
 AIG  H1'1  C1'  O1    109.48  3.000
 AIG  C2'   C1'  O1    110.25  3.000
 AIG  H2'2  C2'  H2'1  105.65  3.000
 AIG  H2'2  C2'  C3'   107.80  3.000
 AIG  H2'1  C2'  C3'   111.00  3.000
 AIG  H2'2  C2'  C1'   106.32  3.000
 AIG  H2'1  C2'  C1'   109.37  3.000
 AIG  C3'   C2'  C1'   116.08  3.000
 AIG  H3'2  C3'  H3'1  105.68  3.000
 AIG  H3'2  C3'  C4'   108.82  3.000
 AIG  H3'1  C3'  C4'   108.34  3.000
 AIG  H3'2  C3'  C2'   108.53  3.000
 AIG  H3'1  C3'  C2'   107.70  3.000
 AIG  C4'   C3'  C2'   117.19  3.000
 AIG  H4'2  C4'  H4'1  105.80  3.000
 AIG  H4'2  C4'  C5'   109.30  3.000
 AIG  H4'1  C4'  C5'   108.67  3.000
 AIG  H4'2  C4'  C3'   110.40  3.000
 AIG  H4'1  C4'  C3'   107.73  3.000
 AIG  C5'   C4'  C3'   114.56  3.000
 AIG  H5'2  C5'  H5'1  106.24  3.000
 AIG  H5'2  C5'  C6'   109.51  3.000
 AIG  H5'1  C5'  C6'   109.14  3.000
 AIG  H5'2  C5'  C4'   109.53  3.000
 AIG  H5'1  C5'  C4'   109.82  3.000
 AIG  C6'   C5'  C4'   112.42  3.000
 AIG  H6'3  C6'  H6'2  107.45  3.000
 AIG  H6'3  C6'  H6'1  107.54  3.000
 AIG  H6'2  C6'  H6'1  107.64  3.000
 AIG  H6'3  C6'  C5'   111.11  3.000
 AIG  H6'2  C6'  C5'   111.29  3.000
 AIG  H6'1  C6'  C5'   111.61  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
 AIG  Var_01  C2'   C1'  O1   C1   -162.33  30.0  3
 AIG  Var_02  C3'   C2'  C1'  O1    -71.42  30.0  3
 AIG  Var_03  C4'   C3'  C2'  C1'    67.46  30.0  3
 AIG  Var_04  C5'   C4'  C3'  C2'    56.91  30.0  3
 AIG  Var_05  C6'   C5'  C4'  C3'   173.39  30.0  3
 AIG  Var_06  H6'1  C6'  C5'  C4'   179.61  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
 AIG  chir_01  C1  O1  C2  O5  negativ
 AIG  chir_02  C2  O2  C1  C3  negativ
 AIG  chir_03  C3  N3  C4  C2  negativ
 AIG  chir_04  C4  O4  C3  C5  positiv
 AIG  chir_05  C5  O5  C4  C6  negativ

