# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Oct 31 10:25:51 2019
#
#   Ligand name: N-[(2S,3R,4R,5S,6S)-6-fluoro-2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl]acetamide (non-preferred name)
#   Random seed: 3628800
#   SMILES string: CC(=O)N[C@H]1[C@@H](O)O[C@](F)(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
0XY        0XY 'N-[(2S,3R,4R,5S,6S)-6-fluoro-2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl]acetamide (non-preferred name)' d-saccharide 30 16 .
2019-10-31 2019-10-31
;
CIF prepared directly in eLBOW
;
#
data_comp_0XY
#
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
0XY         N2     N   NH1    0    .      -1.6667   -0.6198   -0.5843
0XY         C1     C   CH1    0    .       0.3181    0.6113   -1.3396
0XY         C2     C   CH1    0    .      -0.1720   -0.6057   -0.5652
0XY         C3     C   CH1    0    .       0.2889   -0.5911    0.8455
0XY         C4     C   CH1    0    .       1.7729   -0.4150    0.9501
0XY         C5     C   CT     0    .       2.2634    0.8061    0.1683
0XY         C6     C   CH2    0    .       1.7478    2.0456    0.8314
0XY         C7     C   C      0    .      -2.3738   -1.6222   -1.3626
0XY         C8     C   CH3    0    .      -3.9009   -1.6443   -1.3720
0XY         O3     O   OH1    0    .      -0.0793   -1.8502    1.4720
0XY         O4     O   OH1    0    .       2.1226   -0.2529    2.3265
0XY         O5     O   O2     0    .       1.8062    0.7884   -1.2317
0XY         O6     O   OH1    0    .       2.7629    2.6141    1.6131
0XY         O7     O   O      0    .      -1.7663   -2.4279   -1.9817
0XY         F      F   F      0    .       3.6280    0.8216    0.1860
0XY         H1     H   HNH1   0    .      -2.1806    0.0548   -0.0517
0XY         H2     H   HCH1   0    .       0.0547    0.4905   -2.3847
0XY         H4     H   HCH1   0    .       0.2005   -1.5016   -1.0470
0XY         H5     H   HCH1   0    .      -0.1989    0.2236    1.3658
0XY         H6     H   HCH1   0    .       2.2597   -1.3006    0.5594
0XY         H7     H   HCH2   0    .       1.4331    2.7567    0.0744
0XY         H8     H   HCH2   0    .       0.9034    1.7930    1.4634
0XY         H9     H   HCH3   0    .      -4.2664   -1.8199   -0.3651
0XY         H10    H   HCH3   0    .      -4.2474   -2.4386   -2.0267
0XY         H11    H   HCH3   0    .      -4.2746   -0.6897   -1.7317
0XY         H12    H   HOH1   0    .      -0.6506   -1.6821    2.2042
0XY         H13    H   HOH1   0    .       2.6636   -0.9764    2.6012
0XY         H14    H   HOH1   0    .       2.5564    3.5195    1.7877
0XY         O1     O   OH1    0    .      -0.2948    1.7221   -0.8489
0XY         HO1    H   HOH1   0    .      -0.7099    2.1907   -1.5558
#
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
0XY   O4      C4    single        1.429 0.020     1.429
0XY   O6      C6    single        1.402 0.020     1.402
0XY   C6      C5    single        1.497 0.020     1.497
0XY   O3      C3    single        1.454 0.020     1.454
0XY   C4      C5    single        1.531 0.020     1.531
0XY   C4      C3    single        1.498 0.020     1.498
0XY   C5      F     single        1.365 0.020     1.365
0XY   C5      O5    single        1.473 0.020     1.473
0XY   C3      C2    single        1.484 0.020     1.484
0XY   O7      C7    double        1.184 0.020     1.184
0XY   C2      C1    single        1.523 0.020     1.523
0XY   C2      N2    single        1.495 0.020     1.495
0XY   O5      C1    single        1.503 0.020     1.503
0XY   C7      N2    single        1.453 0.020     1.453
0XY   C7      C8    single        1.527 0.020     1.527
0XY   N2      H1    single        0.860 0.020     1.020
0XY   C1      H2    single        0.970 0.020     1.090
0XY   C2      H4    single        0.970 0.020     1.090
0XY   C3      H5    single        0.970 0.020     1.090
0XY   C4      H6    single        0.970 0.020     1.090
0XY   C6      H7    single        0.970 0.020     1.090
0XY   C6      H8    single        0.970 0.020     1.090
0XY   C8      H9    single        0.970 0.020     1.090
0XY   C8      H10   single        0.970 0.020     1.090
0XY   C8      H11   single        0.970 0.020     1.090
0XY   O3      H12   single        0.850 0.020     0.980
0XY   O4      H13   single        0.850 0.020     0.980
0XY   O6      H14   single        0.850 0.020     0.980
0XY   C1      O1    single        1.360 0.020     1.360
0XY   O1      HO1   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
0XY   H1      N2      C7          120.00 3.000
0XY   H1      N2      C2          120.00 3.000
0XY   C7      N2      C2          120.00 3.000
0XY   O1      C1      H2          109.21 3.000
0XY   O1      C1      O5          108.91 3.000
0XY   H2      C1      O5          108.83 3.000
0XY   O1      C1      C2          108.91 3.000
0XY   H2      C1      C2          108.83 3.000
0XY   O5      C1      C2          112.11 3.000
0XY   H4      C2      C3          108.91 3.000
0XY   H4      C2      C1          108.91 3.000
0XY   C3      C2      C1          112.05 3.000
0XY   H4      C2      N2          109.29 3.000
0XY   C1      C2      N2          108.83 3.000
0XY   C3      C2      N2          108.83 3.000
0XY   H5      C3      O3          109.30 3.000
0XY   H5      C3      C4          108.92 3.000
0XY   O3      C3      C4          108.82 3.000
0XY   H5      C3      C2          108.92 3.000
0XY   C4      C3      C2          112.03 3.000
0XY   O3      C3      C2          108.82 3.000
0XY   H6      C4      O4          109.27 3.000
0XY   H6      C4      C5          108.90 3.000
0XY   O4      C4      C5          108.84 3.000
0XY   H6      C4      C3          108.89 3.000
0XY   C5      C4      C3          112.06 3.000
0XY   O4      C4      C3          108.84 3.000
0XY   F       C5      O5          108.83 3.000
0XY   O5      C5      C6          108.90 3.000
0XY   F       C5      C6          109.22 3.000
0XY   O5      C5      C4          112.11 3.000
0XY   F       C5      C4          108.84 3.000
0XY   C6      C5      C4          108.90 3.000
0XY   H8      C6      H7          109.47 3.000
0XY   H8      C6      O6          109.47 3.000
0XY   H7      C6      O6          109.47 3.000
0XY   H8      C6      C5          109.47 3.000
0XY   H7      C6      C5          109.47 3.000
0XY   O6      C6      C5          109.47 3.000
0XY   O7      C7      C8          120.00 3.000
0XY   C8      C7      N2          120.00 3.000
0XY   O7      C7      N2          120.00 3.000
0XY   H11     C8      H10         109.47 3.000
0XY   H11     C8      H9          109.47 3.000
0XY   H10     C8      H9          109.47 3.000
0XY   H11     C8      C7          109.47 3.000
0XY   H10     C8      C7          109.47 3.000
0XY   H9      C8      C7          109.47 3.000
0XY   H12     O3      C3          109.47 3.000
0XY   H13     O4      C4          109.47 3.000
0XY   C5      O5      C1          112.15 3.000
0XY   H14     O6      C6          109.47 3.000
0XY   HO1     O1      C1          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
0XY CONST_01       O7      C7      N2      C2            0.00   0.0 0
0XY CONST_02       C8      C7      N2      C2          179.45   0.0 0
0XY CONST_03       H1      N2      C7      C8            0.19   0.0 0
0XY Var_01         H9      C8      C7      N2          -61.62  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
0XY chir_01   C1      C2      O5      O1    positiv
0XY chir_02   C2      N2      C3      C1    positiv
0XY chir_03   C3      O3      C2      C4    positiv
0XY chir_04   C4      O4      C5      C3    positiv
0XY chir_05   C5      O5      C6      C4    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
0XY plan-1     N2 0.020
0XY plan-1     C2 0.020
0XY plan-1     C7 0.020
0XY plan-1     C8 0.020
0XY plan-1     O7 0.020
0XY plan-1     H1 0.020
