# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Oct 31 12:42:30 2019
#
#   Ligand name: 2-(acetylamino)-2-deoxy-1-O-phosphono-alpha-D-galactopyranose
#   Random seed: 3628800
#   SMILES string: CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[P](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
NG1        NG1 '2-(acetylamino)-2-deoxy-1-O-phosphono-alpha-D-galactopyranose' saccharide 33 19 .
2019-10-31 2019-10-31
;
CIF prepared directly in eLBOW
;
#
data_comp_NG1
#
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
NG1         P1     P   P      0    .      -0.3393    3.6210    0.6679
NG1         OP1    O   OP    -1    .       0.9904    3.8231    1.3631
NG1         OP2    O   OP    -1    .      -1.4356    3.5317    1.6973
NG1         OP3    O   O      0    .      -0.6087    4.7879   -0.2544
NG1         C1     C   CH1    0    .      -0.0995    1.0483    0.4389
NG1         C2     C   CH1    0    .       0.7752    0.1503   -0.4211
NG1         C3     C   CH1    0    .       0.9045   -1.2229    0.1529
NG1         C4     C   CH1    0    .      -0.4344   -1.8434    0.4393
NG1         C5     C   CH1    0    .      -1.3187   -0.9335    1.3036
NG1         C6     C   CH2    0    .      -0.7128   -0.8259    2.6730
NG1         C7     C   C      0    .       0.9664    0.4124   -2.9602
NG1         C8     C   CH3    0    .       0.3777    0.2487   -4.3541
NG1         N2     N   NH1    0    .       0.1729    0.0521   -1.7846
NG1         O1     O   O2     0    .      -0.2943    2.2242   -0.2133
NG1         O3     O   OH1    0    .       1.6476   -1.1445    1.3754
NG1         O4     O   OH1    0    .      -0.2312   -3.0852    1.1296
NG1         O5     O   O2     0    .      -1.4488    0.4194    0.7324
NG1         O6     O   OH1    0    .      -1.5225   -1.5071    3.5970
NG1         O7     O   O      0    .       2.0928    0.7842   -2.8289
NG1         H1     H   HCH1   0    .       0.4104    1.2401    1.3789
NG1         H2     H   HCH1   0    .       1.7597    0.5901   -0.4978
NG1         H3     H   HCH1   0    .       1.4378   -1.8483   -0.5502
NG1         H4     H   HCH1   0    .      -0.9428   -2.0361   -0.5082
NG1         H5     H   HCH1   0    .      -2.3113   -1.3801    1.3847
NG1         H61    H   HCH2   0    .      -0.6422    0.2091    2.9523
NG1         H62    H   HCH2   0    .       0.2712   -1.2643    2.6670
NG1         H81    H   HCH3   0    .      -0.3078    1.0557   -4.5512
NG1         H82    H   HCH3   0    .       1.1742    0.2650   -5.0857
NG1         H83    H   HCH3   0    .      -0.1478   -0.6922   -4.4150
NG1         HN2    H   HNH1   0    .      -0.7890   -0.1648   -1.8853
NG1         HO3    H   HOH1   0    .       2.4994   -1.4872    1.2411
NG1         HO4    H   HOH1   0    .      -0.6071   -3.7860    0.6306
NG1         HO6    H   HOH1   0    .      -1.2862   -1.2419    4.4849
#
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
NG1   P1      OP1   deloc         1.514 0.020     1.514
NG1   P1      OP2   deloc         1.506 0.020     1.506
NG1   P1      OP3   deloc         1.512 0.020     1.512
NG1   P1      O1    single        1.652 0.020     1.652
NG1   C1      C2    single        1.520 0.020     1.520
NG1   C1      O1    single        1.359 0.020     1.359
NG1   C1      O5    single        1.517 0.020     1.517
NG1   C1      H1    single        0.970 0.020     1.090
NG1   C2      C3    single        1.494 0.020     1.494
NG1   C2      N2    single        1.494 0.020     1.494
NG1   C2      H2    single        0.970 0.020     1.090
NG1   C3      C4    single        1.503 0.020     1.503
NG1   C3      O3    single        1.433 0.020     1.433
NG1   C3      H3    single        0.970 0.020     1.090
NG1   C4      C5    single        1.535 0.020     1.535
NG1   C4      O4    single        1.435 0.020     1.435
NG1   C4      H4    single        0.970 0.020     1.090
NG1   C5      C6    single        1.501 0.020     1.501
NG1   C5      O5    single        1.474 0.020     1.474
NG1   C5      H5    single        0.970 0.020     1.090
NG1   C6      O6    single        1.405 0.020     1.405
NG1   C6      H61   single        0.970 0.020     1.090
NG1   C6      H62   single        0.970 0.020     1.090
NG1   C7      C8    single        1.522 0.020     1.522
NG1   C7      N2    single        1.463 0.020     1.463
NG1   C7      O7    double        1.193 0.020     1.193
NG1   C8      H81   single        0.970 0.020     1.090
NG1   C8      H82   single        0.970 0.020     1.090
NG1   C8      H83   single        0.970 0.020     1.090
NG1   N2      HN2   single        0.860 0.020     1.020
NG1   O3      HO3   single        0.850 0.020     0.980
NG1   O4      HO4   single        0.850 0.020     0.980
NG1   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
NG1   O1      P1      OP3         109.39 3.000
NG1   O1      P1      OP2         109.52 3.000
NG1   OP3     P1      OP2         109.45 3.000
NG1   O1      P1      OP1         109.50 3.000
NG1   OP3     P1      OP1         109.49 3.000
NG1   OP2     P1      OP1         109.47 3.000
NG1   H1      C1      O5          108.85 3.000
NG1   H1      C1      O1          109.26 3.000
NG1   O5      C1      O1          108.91 3.000
NG1   H1      C1      C2          108.88 3.000
NG1   O5      C1      C2          112.10 3.000
NG1   O1      C1      C2          108.80 3.000
NG1   H2      C2      N2          109.22 3.000
NG1   H2      C2      C3          108.81 3.000
NG1   N2      C2      C3          108.97 3.000
NG1   H2      C2      C1          108.90 3.000
NG1   N2      C2      C1          108.85 3.000
NG1   C3      C2      C1          112.05 3.000
NG1   H3      C3      O3          109.30 3.000
NG1   H3      C3      C4          108.93 3.000
NG1   O3      C3      C4          108.78 3.000
NG1   H3      C3      C2          108.93 3.000
NG1   O3      C3      C2          108.81 3.000
NG1   C4      C3      C2          112.06 3.000
NG1   H4      C4      O4          109.29 3.000
NG1   H4      C4      C5          108.96 3.000
NG1   O4      C4      C5          108.88 3.000
NG1   H4      C4      C3          108.79 3.000
NG1   O4      C4      C3          108.82 3.000
NG1   C5      C4      C3          112.07 3.000
NG1   H5      C5      O5          108.90 3.000
NG1   H5      C5      C6          109.18 3.000
NG1   O5      C5      C6          108.86 3.000
NG1   H5      C5      C4          108.85 3.000
NG1   O5      C5      C4          112.12 3.000
NG1   C6      C5      C4          108.88 3.000
NG1   H62     C6      H61         109.48 3.000
NG1   H62     C6      O6          109.44 3.000
NG1   H61     C6      O6          109.52 3.000
NG1   H62     C6      C5          109.53 3.000
NG1   H61     C6      C5          109.43 3.000
NG1   O6      C6      C5          109.43 3.000
NG1   O7      C7      N2          120.00 3.000
NG1   O7      C7      C8          119.96 3.000
NG1   N2      C7      C8          119.97 3.000
NG1   H83     C8      H82         109.48 3.000
NG1   H83     C8      H81         109.44 3.000
NG1   H82     C8      H81         109.49 3.000
NG1   H83     C8      C7          109.49 3.000
NG1   H82     C8      C7          109.45 3.000
NG1   H81     C8      C7          109.46 3.000
NG1   HN2     N2      C7          119.90 3.000
NG1   HN2     N2      C2          119.90 3.000
NG1   C7      N2      C2          119.90 3.000
NG1   C1      O1      P1          118.66 3.000
NG1   HO3     O3      C3          109.42 3.000
NG1   HO4     O4      C4          109.48 3.000
NG1   C5      O5      C1          112.14 3.000
NG1   HO6     O6      C6          109.51 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
NG1 CONST_01       C8      C7      N2      C2          177.03   0.0 0
NG1 CONST_02       O7      C7      N2      C2           -0.01   0.0 0
NG1 CONST_03       HN2     N2      C7      C8           -9.37   0.0 0
NG1 Var_01         H81     C8      C7      N2           77.26  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
NG1 chir_01   C1      C2      O1      O5    negativ
NG1 chir_02   C2      N2      C3      C1    positiv
NG1 chir_03   C3      O3      C2      C4    positiv
NG1 chir_04   C4      O4      C5      C3    negativ
NG1 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
NG1 plan-1     C2 0.020
NG1 plan-1     C7 0.020
NG1 plan-1     C8 0.020
NG1 plan-1     N2 0.020
NG1 plan-1     O7 0.020
NG1 plan-1    HN2 0.020
