# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Oct 31 11:58:30 2019
#
#   Ligand name: 2-amino-2-deoxy-6-O-phosphono-alpha-D-glucopyranose
#   Random seed: 3628800
#   SMILES string: 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
GLP        GLP '2-amino-2-deoxy-6-O-phosphono-alpha-D-glucopyranose' saccharide 28 16 .
2019-10-31 2019-10-31
;
CIF prepared directly in eLBOW
;
#
data_comp_GLP
#
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
GLP         C1     C   CH1    0    .      -0.4113   -1.0156   -1.6271
GLP         C2     C   CH1    0    .       1.1040   -0.9320   -1.6895
GLP         C3     C   CH1    0    .       1.7135   -0.8823   -0.3414
GLP         C4     C   CH1    0    .       1.1198    0.2101    0.5071
GLP         C5     C   CH1    0    .      -0.4046    0.1267    0.5653
GLP         C6     C   CH2    0    .      -0.9330    1.3299    1.2978
GLP         O1     O   OH1    0    .      -0.7647   -2.2206   -1.1087
GLP         N2     N   NH2    0    .       1.6290   -2.1373   -2.4140
GLP         O3     O   OH1    0    .       3.1619   -0.6480   -0.4820
GLP         O4     O   OH1    0    .       1.6392    0.0971    1.8353
GLP         O5     O   O2     0    .      -1.0068    0.0801   -0.7716
GLP         O6     O   O2     0    .      -2.3695    1.3736    1.1747
GLP         P      P   P      0    .      -3.1928    2.5152    2.0210
GLP         O1P    O   O      0    .      -4.6361    2.5468    1.5603
GLP         O2P    O   OP    -1    .      -3.1417    2.1856    3.4902
GLP         O3P    O   OP    -1    .      -2.5650    3.8574    1.7879
GLP         H1     H   HCH1   0    .      -0.8171   -0.9275   -2.6537
GLP         H2     H   HCH1   0    .       1.3834   -0.0389   -2.2354
GLP         H3     H   HCH1   0    .       1.5541   -1.8206    0.1449
GLP         H4     H   HCH1   0    .       1.4039    1.1702    0.0933
GLP         H5     H   HCH1   0    .      -0.6817   -0.7630    1.1018
GLP         H61    H   HCH2   0    .      -0.5009    2.2416    0.8655
GLP         H62    H   HCH2   0    .      -0.6593    1.2624    2.3564
GLP         HO1    H   HOH1   0    .      -1.5523   -2.5270   -1.5326
GLP        HN21    H   HNH2   0    .       2.1665   -1.8386   -3.2195
GLP        HN22    H   HNH2   0    .       0.8560   -2.7095   -2.7197
GLP         HO3    H   HOH1   0    .       3.6369   -1.2986    0.0152
GLP         HO4    H   HOH1   0    .       2.2685    0.7629    1.9784
#
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
GLP   C1      C2    single        1.519 0.020     1.519
GLP   C1      O1    single        1.359 0.020     1.359
GLP   C1      O5    single        1.512 0.020     1.512
GLP   C1      H1    single        0.970 0.020     1.090
GLP   C2      C3    single        1.480 0.020     1.480
GLP   C2      N2    single        1.501 0.020     1.501
GLP   C2      H2    single        0.970 0.020     1.090
GLP   C3      C4    single        1.505 0.020     1.505
GLP   C3      O3    single        1.474 0.020     1.474
GLP   C3      H3    single        0.970 0.020     1.090
GLP   C4      C5    single        1.528 0.020     1.528
GLP   C4      O4    single        1.431 0.020     1.431
GLP   C4      H4    single        0.970 0.020     1.090
GLP   C5      C6    single        1.504 0.020     1.504
GLP   C5      O5    single        1.467 0.020     1.467
GLP   C5      H5    single        0.970 0.020     1.090
GLP   C6      O6    single        1.442 0.020     1.442
GLP   C6      H61   single        0.970 0.020     1.090
GLP   C6      H62   single        0.970 0.020     1.090
GLP   O1      HO1   single        0.850 0.020     0.980
GLP   N2     HN21   single        0.890 0.020     1.040
GLP   N2     HN22   single        0.890 0.020     1.040
GLP   O3      HO3   single        0.850 0.020     0.980
GLP   O4      HO4   single        0.850 0.020     0.980
GLP   O6      P     single        1.642 0.020     1.642
GLP   P       O1P   deloc         1.515 0.020     1.515
GLP   P       O2P   deloc         1.507 0.020     1.507
GLP   P       O3P   deloc         1.500 0.020     1.500
#
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
GLP   H1      C1      O5          108.81 3.000
GLP   H1      C1      O1          109.21 3.000
GLP   O5      C1      O1          108.92 3.000
GLP   H1      C1      C2          108.85 3.000
GLP   O5      C1      C2          112.10 3.000
GLP   O1      C1      C2          108.91 3.000
GLP   H2      C2      N2          109.18 3.000
GLP   H2      C2      C3          108.96 3.000
GLP   N2      C2      C3          108.81 3.000
GLP   H2      C2      C1          108.87 3.000
GLP   N2      C2      C1          108.94 3.000
GLP   C3      C2      C1          112.04 3.000
GLP   H3      C3      O3          109.24 3.000
GLP   H3      C3      C4          108.77 3.000
GLP   O3      C3      C4          109.03 3.000
GLP   H3      C3      C2          108.87 3.000
GLP   O3      C3      C2          108.85 3.000
GLP   C4      C3      C2          112.04 3.000
GLP   H4      C4      O4          109.23 3.000
GLP   H4      C4      C5          108.94 3.000
GLP   O4      C4      C5          108.81 3.000
GLP   H4      C4      C3          108.93 3.000
GLP   O4      C4      C3          108.84 3.000
GLP   C5      C4      C3          112.05 3.000
GLP   H5      C5      O5          108.82 3.000
GLP   H5      C5      C6          109.17 3.000
GLP   O5      C5      C6          108.96 3.000
GLP   H5      C5      C4          108.74 3.000
GLP   O5      C5      C4          112.12 3.000
GLP   C6      C5      C4          108.99 3.000
GLP   H62     C6      H61         109.47 3.000
GLP   H62     C6      O6          109.46 3.000
GLP   H61     C6      O6          109.47 3.000
GLP   H62     C6      C5          109.48 3.000
GLP   H61     C6      C5          109.53 3.000
GLP   O6      C6      C5          109.42 3.000
GLP   HO1     O1      C1          109.46 3.000
GLP  HN22     N2     HN21         109.43 3.000
GLP  HN22     N2      C2          109.49 3.000
GLP  HN21     N2      C2          109.42 3.000
GLP   HO3     O3      C3          109.50 3.000
GLP   HO4     O4      C4          109.44 3.000
GLP   C5      O5      C1          112.14 3.000
GLP   P       O6      C6          118.44 3.000
GLP   O3P     P       O2P         109.46 3.000
GLP   O3P     P       O1P         109.44 3.000
GLP   O2P     P       O1P         109.47 3.000
GLP   O3P     P       O6          109.40 3.000
GLP   O2P     P       O6          109.48 3.000
GLP   O1P     P       O6          109.59 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
GLP Var_01         O1P     P       O6      C6          169.85  30.0 3
GLP Var_02         H61     C6      O6      P           -66.10  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
GLP chir_01   C1      C2      O1      O5    negativ
GLP chir_02   C2      N2      C3      C1    positiv
GLP chir_03   C3      O3      C2      C4    positiv
GLP chir_04   C4      O4      C5      C3    positiv
GLP chir_05   C5      O5      C4      C6    negativ
