# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Oct 31 10:50:27 2019
#
#   Ligand name: 2-deoxy-6-O-phosphono-beta-D-arabino-hexopyranose
#   Random seed: 3628800
#   SMILES string: O[C@H]1C[C@@H](O)[C@H](O)[C@@H](CO[P](O)(O)=O)O1
#
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
0NZ        0NZ '2-deoxy-6-O-phosphono-beta-D-arabino-hexopyranose' saccharide 26 15 .
2019-10-31 2019-10-31
;
CIF prepared directly in eLBOW
;
#
data_comp_0NZ
#
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
0NZ         C1     C   CH1    0    .      -0.3019   -1.2451   -1.7607
0NZ         C2     C   CH2    0    .       1.1583   -1.2656   -1.7539
0NZ         C3     C   CH1    0    .       1.7126   -1.2033   -0.4094
0NZ         C4     C   CH1    0    .       1.1899   -0.0473    0.3688
0NZ         C5     C   CH1    0    .      -0.3409   -0.0244    0.4293
0NZ         C6     C   CH2    0    .      -0.7861    1.1838    1.0492
0NZ         O1     O   OH1    0    .      -0.7458   -1.1746   -3.0897
0NZ         O3     O   OH1    0    .       3.1795   -1.0834   -0.5079
0NZ         O4     O   OH1    0    .       1.7063   -0.1214    1.7118
0NZ         O5     O   O2     0    .      -0.8575   -0.0939   -1.0101
0NZ         O6     O   O2     0    .      -2.1753    1.1907    1.1045
0NZ         P      P   P      0    .      -2.9236    2.4433    1.8590
0NZ         O1P    O   O      0    .      -4.3128    2.0259    2.2662
0NZ         O2P    O   OP    -1    .      -3.0075    3.6206    0.9174
0NZ         O3P    O   OP    -1    .      -2.1356    2.8355    3.0866
0NZ         H1     H   HCH1   0    .      -0.6657   -2.1624   -1.3120
0NZ         H2     H   HCH2   0    .       1.4982   -2.1848   -2.2304
0NZ         H3     H   HCH2   0    .       1.5210   -0.4178   -2.3192
0NZ         H4     H   HCH1   0    .       1.4638   -2.1180    0.1138
0NZ         H5     H   HCH1   0    .       1.5346    0.8699   -0.0949
0NZ         H6     H   HCH1   0    .      -0.6977   -0.8820    0.9868
0NZ         H7     H   HCH2   0    .      -0.4425    2.0358    0.4703
0NZ         H8     H   HCH2   0    .      -0.3817    1.2439    2.0599
0NZ         H9     H   HOH1   0    .      -1.1553   -1.9945   -3.3297
0NZ         H10    H   HOH1   0    .       3.5720   -1.9397   -0.4235
0NZ         H11    H   HOH1   0    .       2.3939    0.5089    1.8177
#
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
0NZ   O3      C3    single        1.475 0.020     1.475
0NZ   O4      C4    single        1.441 0.020     1.441
0NZ   C4      C3    single        1.488 0.020     1.488
0NZ   C4      C5    single        1.532 0.020     1.532
0NZ   C3      C2    single        1.456 0.020     1.456
0NZ   C6      C5    single        1.429 0.020     1.429
0NZ   C6      O6    single        1.390 0.020     1.390
0NZ   C5      O5    single        1.531 0.020     1.531
0NZ   C2      C1    single        1.460 0.020     1.460
0NZ   O5      C1    single        1.482 0.020     1.482
0NZ   O6      P     single        1.643 0.020     1.643
0NZ   O1P     P     deloc         1.507 0.020     1.507
0NZ   C1      O1    single        1.403 0.020     1.403
0NZ   P       O2P   deloc         1.510 0.020     1.510
0NZ   P       O3P   deloc         1.510 0.020     1.510
0NZ   C1      H1    single        0.970 0.020     1.090
0NZ   C2      H2    single        0.970 0.020     1.090
0NZ   C2      H3    single        0.970 0.020     1.090
0NZ   C3      H4    single        0.970 0.020     1.090
0NZ   C4      H5    single        0.970 0.020     1.090
0NZ   C5      H6    single        0.970 0.020     1.090
0NZ   C6      H7    single        0.970 0.020     1.090
0NZ   C6      H8    single        0.970 0.020     1.090
0NZ   O1      H9    single        0.850 0.020     0.980
0NZ   O3      H10   single        0.850 0.020     0.980
0NZ   O4      H11   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
0NZ   H1      C1      O5          108.77 3.000
0NZ   H1      C1      O1          109.17 3.000
0NZ   O5      C1      O1          108.78 3.000
0NZ   H1      C1      C2          108.77 3.000
0NZ   O1      C1      C2          108.75 3.000
0NZ   O5      C1      C2          112.54 3.000
0NZ   H3      C2      H2          109.15 3.000
0NZ   H3      C2      C3          108.76 3.000
0NZ   H2      C2      C3          108.74 3.000
0NZ   H3      C2      C1          108.78 3.000
0NZ   H2      C2      C1          108.76 3.000
0NZ   C3      C2      C1          112.61 3.000
0NZ   H4      C3      O3          109.24 3.000
0NZ   H4      C3      C4          108.83 3.000
0NZ   O3      C3      C4          108.72 3.000
0NZ   H4      C3      C2          108.83 3.000
0NZ   C4      C3      C2          112.49 3.000
0NZ   O3      C3      C2          108.69 3.000
0NZ   H5      C4      O4          109.16 3.000
0NZ   H5      C4      C5          108.78 3.000
0NZ   O4      C4      C5          108.79 3.000
0NZ   H5      C4      C3          108.77 3.000
0NZ   C5      C4      C3          112.52 3.000
0NZ   O4      C4      C3          108.76 3.000
0NZ   H6      C5      O5          109.68 3.000
0NZ   H6      C5      C6          110.09 3.000
0NZ   O5      C5      C6          109.94 3.000
0NZ   H6      C5      C4          109.73 3.000
0NZ   O5      C5      C4          107.42 3.000
0NZ   C6      C5      C4          109.93 3.000
0NZ   H8      C6      H7          109.49 3.000
0NZ   H8      C6      O6          109.48 3.000
0NZ   H7      C6      O6          109.48 3.000
0NZ   H8      C6      C5          109.46 3.000
0NZ   H7      C6      C5          109.48 3.000
0NZ   O6      C6      C5          109.43 3.000
0NZ   H9      O1      C1          109.46 3.000
0NZ   H10     O3      C3          109.46 3.000
0NZ   H11     O4      C4          109.46 3.000
0NZ   C5      O5      C1          112.63 3.000
0NZ   P       O6      C6          118.50 3.000
0NZ   O3P     P       O2P         109.48 3.000
0NZ   O3P     P       O1P         109.47 3.000
0NZ   O2P     P       O1P         109.47 3.000
0NZ   O3P     P       O6          109.49 3.000
0NZ   O2P     P       O6          109.48 3.000
0NZ   O1P     P       O6          109.44 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
0NZ Var_01         O1P     P       O6      C6         -158.66  30.0 3
0NZ Var_02         H7      C6      O6      P           -63.60  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
0NZ chir_01   C1      C2      O5      O1    negativ
0NZ chir_02   C3      O3      C4      C2    negativ
0NZ chir_03   C4      O4      C5      C3    positiv
0NZ chir_04   C5      O5      C4      C6    negativ
