# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Oct 31 12:03:45 2019
#
#   Ligand name: 2-(acetylamino)-2-deoxy-6-O-phosphono-alpha-D-glucopyranose
#   Random seed: 3628800
#   SMILES string: CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[P](O)(O)=O)[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
16G        16G '2-(acetylamino)-2-deoxy-6-O-phosphono-alpha-D-glucopyranose' d-saccharide 33 19 .
2019-10-31 2019-10-31
;
CIF prepared directly in eLBOW
;
#
data_comp_16G
#
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
16G         C1     C   CH1    0    .      -0.8013   -0.4739   -1.0371
16G         C2     C   CH1    0    .       0.7164   -0.4799   -0.9890
16G         C3     C   CH1    0    .       1.2277   -0.5019    0.3987
16G         C4     C   CH1    0    .       0.6372    0.6012    1.2356
16G         C5     C   CH1    0    .      -0.8876    0.6077    1.1823
16G         C6     C   CH2    0    .      -1.3992    1.8366    1.9184
16G         C7     C   C      0    .       1.8673   -1.5587   -3.0504
16G         C8     C   CH3    0    .       2.3792   -2.8101   -3.7998
16G         N2     N   NH1    0    .       1.2241   -1.7019   -1.7177
16G         O1     O   OH1    0    .      -1.2633   -1.6713   -0.5794
16G         O3     O   OH1    0    .       2.6703   -0.3437    0.3681
16G         O4     O   OH1    0    .       1.0503    0.4240    2.5891
16G         O5     O   O2     0    .      -1.3921    0.6315   -0.1954
16G         O6     O   O2     0    .      -2.7915    1.9132    1.7923
16G         O7     O   O      0    .       1.9818   -0.4848   -3.5418
16G         P      P   P      0    .      -3.6150    3.0673    2.6956
16G         O1P    O   O      0    .      -3.6197    2.6588    4.1503
16G         O2P    O   OP    -1    .      -2.9231    4.4140    2.5506
16G         O3P    O   OP    -1    .      -5.0424    3.1760    2.1968
16G         H1     H   HCH1   0    .      -1.1173   -0.3394   -2.0642
16G         H2     H   HCH1   0    .       1.0852    0.4086   -1.4839
16G         H3     H   HCH1   0    .       0.9810   -1.4567    0.8498
16G         H4     H   HCH1   0    .       1.0055    1.5553    0.8704
16G         H5     H   HCH1   0    .      -1.2592   -0.2855    1.6756
16G         H61    H   HCH2   0    .      -1.1364    1.7645    2.9641
16G         H62    H   HCH2   0    .      -0.9474    2.7284    1.4928
16G         H81    H   HCH3   0    .       1.5371   -3.4469   -4.0577
16G         H82    H   HCH3   0    .       2.8957   -2.5025   -4.7121
16G         H83    H   HCH3   0    .       3.0695   -3.3615   -3.1585
16G         HN2    H   HNH1   0    .       1.1390   -2.6047   -1.2987
16G         HO1    H   HOH1   0    .      -2.0351   -1.9128   -1.0580
16G         HO3    H   HOH1   0    .       3.0673   -0.9317    1.0019
16G         HO4    H   HOH1   0    .       1.6959    1.0808    2.8113
#
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
16G   C1      C2    single        1.518 0.020     1.518
16G   C1      O1    single        1.363 0.020     1.363
16G   C1      O5    single        1.510 0.020     1.510
16G   C1      H1    single        0.970 0.020     1.090
16G   C2      C3    single        1.479 0.020     1.479
16G   C2      N2    single        1.511 0.020     1.511
16G   C2      H2    single        0.970 0.020     1.090
16G   C3      C4    single        1.505 0.020     1.505
16G   C3      O3    single        1.452 0.020     1.452
16G   C3      H3    single        0.970 0.020     1.090
16G   C4      C5    single        1.526 0.020     1.526
16G   C4      O4    single        1.426 0.020     1.426
16G   C4      H4    single        0.970 0.020     1.090
16G   C5      C6    single        1.521 0.020     1.521
16G   C5      O5    single        1.467 0.020     1.467
16G   C5      H5    single        0.970 0.020     1.090
16G   C6      O6    single        1.400 0.020     1.400
16G   C6      H61   single        0.970 0.020     1.090
16G   C6      H62   single        0.970 0.020     1.090
16G   C7      C8    single        1.546 0.020     1.546
16G   C7      N2    single        1.487 0.020     1.487
16G   C7      O7    double        1.186 0.020     1.186
16G   C8      H81   single        0.970 0.020     1.090
16G   C8      H82   single        0.970 0.020     1.090
16G   C8      H83   single        0.970 0.020     1.090
16G   N2      HN2   single        0.860 0.020     1.020
16G   O1      HO1   single        0.850 0.020     0.980
16G   O3      HO3   single        0.850 0.020     0.980
16G   O4      HO4   single        0.850 0.020     0.980
16G   O6      P     single        1.681 0.020     1.681
16G   P       O1P   deloc         1.511 0.020     1.511
16G   P       O2P   deloc         1.521 0.020     1.521
16G   P       O3P   deloc         1.516 0.020     1.516
#
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
16G   H1      C1      O5          108.88 3.000
16G   H1      C1      O1          109.19 3.000
16G   O5      C1      O1          108.87 3.000
16G   H1      C1      C2          108.79 3.000
16G   O5      C1      C2          112.11 3.000
16G   O1      C1      C2          108.96 3.000
16G   H2      C2      N2          109.21 3.000
16G   H2      C2      C3          108.88 3.000
16G   N2      C2      C3          108.93 3.000
16G   H2      C2      C1          108.85 3.000
16G   N2      C2      C1          108.89 3.000
16G   C3      C2      C1          112.04 3.000
16G   H3      C3      O3          109.32 3.000
16G   H3      C3      C4          108.95 3.000
16G   O3      C3      C4          108.77 3.000
16G   H3      C3      C2          108.95 3.000
16G   O3      C3      C2          108.79 3.000
16G   C4      C3      C2          112.03 3.000
16G   H4      C4      O4          109.27 3.000
16G   H4      C4      C5          108.87 3.000
16G   O4      C4      C5          108.85 3.000
16G   H4      C4      C3          108.90 3.000
16G   O4      C4      C3          108.84 3.000
16G   C5      C4      C3          112.07 3.000
16G   H5      C5      O5          108.79 3.000
16G   H5      C5      C6          109.25 3.000
16G   O5      C5      C6          109.00 3.000
16G   H5      C5      C4          108.83 3.000
16G   O5      C5      C4          112.12 3.000
16G   C6      C5      C4          108.83 3.000
16G   H62     C6      H61         109.43 3.000
16G   H62     C6      O6          109.48 3.000
16G   H61     C6      O6          109.43 3.000
16G   H62     C6      C5          109.49 3.000
16G   H61     C6      C5          109.42 3.000
16G   O6      C6      C5          109.58 3.000
16G   O7      C7      N2          120.01 3.000
16G   O7      C7      C8          120.00 3.000
16G   N2      C7      C8          119.99 3.000
16G   H83     C8      H82         109.50 3.000
16G   H83     C8      H81         109.47 3.000
16G   H82     C8      H81         109.45 3.000
16G   H83     C8      C7          109.48 3.000
16G   H82     C8      C7          109.48 3.000
16G   H81     C8      C7          109.44 3.000
16G   HN2     N2      C7          119.99 3.000
16G   HN2     N2      C2          120.01 3.000
16G   C7      N2      C2          119.99 3.000
16G   HO1     O1      C1          109.47 3.000
16G   HO3     O3      C3          109.47 3.000
16G   HO4     O4      C4          109.50 3.000
16G   C5      O5      C1          112.15 3.000
16G   P       O6      C6          118.44 3.000
16G   O3P     P       O2P         109.48 3.000
16G   O3P     P       O1P         109.47 3.000
16G   O2P     P       O1P         109.43 3.000
16G   O3P     P       O6          109.49 3.000
16G   O2P     P       O6          109.50 3.000
16G   O1P     P       O6          109.47 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
16G CONST_01       C8      C7      N2      C2         -179.63   0.0 0
16G CONST_02       O7      C7      N2      C2           -0.01   0.0 0
16G CONST_03       HN2     N2      C7      C8            1.20   0.0 0
16G Var_01         O1P     P       O6      C6          -71.93  30.0 3
16G Var_02         H81     C8      C7      N2           64.99  30.0 3
16G Var_03         H61     C6      O6      P            51.75  30.0 1
#
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
16G chir_01   C1      C2      O1      O5    negativ
16G chir_02   C2      N2      C3      C1    positiv
16G chir_03   C3      O3      C2      C4    positiv
16G chir_04   C4      O4      C5      C3    positiv
16G 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
16G plan-1     C2 0.020
16G plan-1     C7 0.020
16G plan-1     C8 0.020
16G plan-1     N2 0.020
16G plan-1     O7 0.020
16G plan-1    HN2 0.020
