# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Oct 31 11:00:16 2019
#
#   Ligand name: 2-amino-2-deoxy-beta-D-galactopyranose
#   Random seed: 3628800
#   SMILES string: N[C@H]1[C@H](O)O[C@H](CO)[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
1GN        1GN '2-amino-2-deoxy-beta-D-galactopyranose' saccharide 25 12 .
2019-10-31 2019-10-31
;
CIF prepared directly in eLBOW
;
#
data_comp_1GN
#
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
1GN         C2     C   CH1    0    .      -0.9103    0.4485   -1.2191
1GN         C3     C   CH1    0    .       0.5716    0.4485   -1.2191
1GN         C4     C   CH1    0    .       1.1273    0.4485    0.1550
1GN         O5     O   O2     0    .      -0.9294   -0.6813    1.0073
1GN         C1     C   CH1    0    .      -1.4852   -0.6830   -0.3622
1GN         O1     O   OH1    0    .      -2.8439   -0.5372   -0.2891
1GN         N2     N   NH2    0    .      -1.3915    0.2830   -2.6205
1GN         O3     O   OH1    0    .       1.0435    1.6443   -1.9191
1GN         O4     O   OH1    0    .       0.8195    1.7059    0.7801
1GN         C5     C   CH1    0    .       0.5488   -0.6828    1.0091
1GN         C6     C   CH2    0    .       1.0310   -0.5238    2.4136
1GN         O6     O   OH1    0    .       0.6930   -1.6629    3.1550
1GN         H2     H   HCH1   0    .      -1.2614    1.3967   -0.8300
1GN         H3     H   HCH1   0    .       0.9230   -0.4337   -1.7403
1GN         H4     H   HCH1   0    .       2.2028    0.3309    0.0986
1GN         H1     H   HCH1   0    .      -1.2531   -1.6308   -0.8327
1GN         HO1    H   HOH1   0    .      -3.2360   -1.3606   -0.0499
1GN        HN21    H   HNH2   0    .      -1.2841    1.1469   -3.1144
1GN        HN22    H   HNH2   0    .      -2.3574    0.0208   -2.6128
1GN         HO3    H   HOH1   0    .       1.7069    1.4017   -2.5437
1GN         HO4    H   HOH1   0    .       1.6038    2.2252    0.8446
1GN         H5     H   HCH1   0    .       0.8980   -1.6305    0.6173
1GN         H61    H   HCH2   0    .       2.1072   -0.3993    2.4138
1GN         H62    H   HCH2   0    .       0.5664    0.3477    2.8586
1GN         HO6    H   HOH1   0    .       1.1094   -1.6230    4.0000
#
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
1GN   C2      C3    single        1.482 0.020     1.482
1GN   C2      C1    single        1.531 0.020     1.531
1GN   C2      N2    single        1.491 0.020     1.491
1GN   C2      H2    single        0.970 0.020     1.090
1GN   C3      C4    single        1.482 0.020     1.482
1GN   C3      O3    single        1.464 0.020     1.464
1GN   C3      H3    single        0.970 0.020     1.090
1GN   C4      O4    single        1.437 0.020     1.437
1GN   C4      C5    single        1.531 0.020     1.531
1GN   C4      H4    single        0.970 0.020     1.090
1GN   O5      C1    single        1.478 0.020     1.478
1GN   O5      C5    single        1.478 0.020     1.478
1GN   C1      O1    single        1.368 0.020     1.368
1GN   C1      H1    single        0.970 0.020     1.090
1GN   O1      HO1   single        0.850 0.020     0.980
1GN   N2     HN21   single        0.890 0.020     1.040
1GN   N2     HN22   single        0.890 0.020     1.040
1GN   O3      HO3   single        0.850 0.020     0.980
1GN   O4      HO4   single        0.850 0.020     0.980
1GN   C5      C6    single        1.493 0.020     1.493
1GN   C5      H5    single        0.970 0.020     1.090
1GN   C6      O6    single        1.401 0.020     1.401
1GN   C6      H61   single        0.970 0.020     1.090
1GN   C6      H62   single        0.970 0.020     1.090
1GN   O6      HO6   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
1GN   H2      C2      N2          109.28 3.000
1GN   H2      C2      C1          108.91 3.000
1GN   N2      C2      C1          108.83 3.000
1GN   H2      C2      C3          108.91 3.000
1GN   N2      C2      C3          108.83 3.000
1GN   C1      C2      C3          112.05 3.000
1GN   H3      C3      O3          109.30 3.000
1GN   H3      C3      C4          108.93 3.000
1GN   O3      C3      C4          108.81 3.000
1GN   H3      C3      C2          108.93 3.000
1GN   O3      C3      C2          108.81 3.000
1GN   C4      C3      C2          112.02 3.000
1GN   H4      C4      C5          108.90 3.000
1GN   H4      C4      O4          109.28 3.000
1GN   C5      C4      O4          108.83 3.000
1GN   H4      C4      C3          108.90 3.000
1GN   C5      C4      C3          112.05 3.000
1GN   O4      C4      C3          108.83 3.000
1GN   C5      O5      C1          112.16 3.000
1GN   H1      C1      O1          109.22 3.000
1GN   H1      C1      O5          108.84 3.000
1GN   O1      C1      O5          108.90 3.000
1GN   H1      C1      C2          108.84 3.000
1GN   O1      C1      C2          108.90 3.000
1GN   O5      C1      C2          112.11 3.000
1GN   HO1     O1      C1          109.47 3.000
1GN  HN22     N2     HN21         109.48 3.000
1GN  HN22     N2      C2          109.47 3.000
1GN  HN21     N2      C2          109.47 3.000
1GN   HO3     O3      C3          109.48 3.000
1GN   HO4     O4      C4          109.48 3.000
1GN   H5      C5      C6          109.21 3.000
1GN   H5      C5      O5          108.84 3.000
1GN   C6      C5      O5          108.90 3.000
1GN   H5      C5      C4          108.84 3.000
1GN   C6      C5      C4          108.90 3.000
1GN   O5      C5      C4          112.11 3.000
1GN   H62     C6      H61         109.49 3.000
1GN   H62     C6      O6          109.47 3.000
1GN   H61     C6      O6          109.46 3.000
1GN   H62     C6      C5          109.48 3.000
1GN   H61     C6      C5          109.46 3.000
1GN   O6      C6      C5          109.47 3.000
1GN   HO6     O6      C6          109.48 3.000
#
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
1GN chir_01   C2      C3      C1      N2    positiv
1GN chir_02   C3      O3      C2      C4    positiv
1GN chir_03   C4      O4      C5      C3    negativ
1GN chir_04   C1      O1      O5      C2    positiv
1GN chir_05   C5      O5      C6      C4    positiv
