# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Oct 31 11:22:40 2019
#
#   Ligand name: 3,5-dideoxy-5-[(hydroxyacetyl)amino]-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid
#   Random seed: 3628800
#   SMILES string: OC[C@@H](O)[C@@H](O)[C@@H]1O[C@](O)(C[C@H](O)[C@H]1NC(=O)CO)C(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
NGC        NGC '3,5-dideoxy-5-[(hydroxyacetyl)amino]-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid' ligand 40 22 .
2019-10-31 2019-10-31
;
CIF prepared directly in eLBOW
;
#
data_comp_NGC
#
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
NGC         O8     O   OH1    0    .      -3.5326   -3.8213   -0.4674
NGC         C8     C   CH2    0    .      -3.0707   -2.4908   -0.7342
NGC         C7     C   CH1    0    .      -1.6765   -2.3104   -0.1429
NGC         O7     O   OH1    0    .      -0.7355   -2.9764   -0.9525
NGC         C6     C   CH1    0    .      -1.3431   -0.8205   -0.0818
NGC         O6     O   OH1    0    .      -2.0666   -0.2311    0.9485
NGC         C5     C   CH1    0    .       0.1575   -0.6356    0.1754
NGC         O5     O   O2     0    .       0.5455   -1.4406    1.3418
NGC         C1     C   CT     0    .       1.9388   -1.2044    1.7391
NGC         C9     C   C      0    .       2.8451   -1.7424    0.6734
NGC         O9B    O   OC    -1    .       3.8691   -1.1576    0.3977
NGC         O9A    O   O      0    .       2.5378   -2.8602    0.0524
NGC         O1     O   OH1    0    .       2.1846   -1.8746    2.9256
NGC         C2     C   CH2    0    .       2.2311    0.2691    1.9438
NGC         C3     C   CH1    0    .       1.8375    1.0832    0.7689
NGC         O3     O   OH1    0    .       2.0094    2.5303    1.1024
NGC         C4     C   CH1    0    .       0.4502    0.8470    0.3796
NGC         N4     N   NH1    0    .       0.1628    1.6104   -0.9364
NGC         C10    C   C      0    .      -0.2773    3.0042   -0.8876
NGC         O10    O   O      0    .      -0.4182    3.5676    0.1969
NGC         C11    C   CH2    0    .      -0.5598    3.7855   -2.2257
NGC         O11    O   OH1    0    .      -1.0919    5.1057   -1.9191
NGC         HO8    H   HOH1   0    .      -4.3970   -3.9744   -0.9332
NGC         H8     H   HCH2   0    .      -3.7807   -1.7435   -0.2624
NGC         H8A    H   HCH2   0    .      -3.0346   -2.3248   -1.8189
NGC         H7     H   HCH1   0    .      -1.6506   -2.7540    0.9212
NGC         HO7    H   HOH1   0    .      -0.9333   -3.9747   -0.9533
NGC         H6     H   HCH1   0    .      -1.6098   -0.3469   -1.0321
NGC         HO6    H   HOH1   0    .      -2.8679    0.2164    0.5747
NGC         H5     H   HCH1   0    .       0.7178   -0.9854   -0.6950
NGC         HO1    H   HOH1   0    .       3.1570   -2.0547    3.0071
NGC         H2     H   HCH2   0    .       1.6597    0.6277    2.8419
NGC         H2A    H   HCH2   0    .       3.2856    0.3949    2.1206
NGC         H3     H   HCH1   0    .       2.4959    0.8252   -0.0868
NGC         HO3    H   HOH1   0    .       2.9699    2.7576    1.0853
NGC         H4     H   HCH1   0    .      -0.1832    1.2173    1.1400
NGC         HN4    H   HNH1   0    .       0.4203    1.1694   -1.8718
NGC         H11    H   HCH2   0    .       0.2754    3.8800   -2.7314
NGC        H11A    H   HCH2   0    .      -1.3032    3.2163   -2.8402
NGC        HO11    H   HOH1   0    .      -1.2185    5.6168   -2.7634
#
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
NGC   O8      C8    single        1.434 0.020     1.434
NGC   C8      C7    single        1.525 0.020     1.525
NGC   C7      O7    single        1.409 0.020     1.409
NGC   C7      C6    single        1.528 0.020     1.528
NGC   C6      O6    single        1.390 0.020     1.390
NGC   C6      C5    single        1.534 0.020     1.534
NGC   C5      O5    single        1.469 0.020     1.469
NGC   C5      C4    single        1.525 0.020     1.525
NGC   O5      C1    single        1.468 0.020     1.468
NGC   C1      C9    single        1.499 0.020     1.499
NGC   C1      O1    single        1.385 0.020     1.385
NGC   C1      C2    single        1.516 0.020     1.516
NGC   C9      O9B   deloc         1.211 0.020     1.211
NGC   C9      O9A   deloc         1.315 0.020     1.315
NGC   C2      C3    single        1.483 0.020     1.483
NGC   C3      O3    single        1.495 0.020     1.495
NGC   C3      C4    single        1.460 0.020     1.460
NGC   C4      N4    single        1.548 0.020     1.548
NGC   N4      C10   single        1.462 0.020     1.462
NGC   C10     O10   double        1.230 0.020     1.230
NGC   C10     C11   single        1.575 0.020     1.575
NGC   C11     O11   single        1.456 0.020     1.456
NGC   O8      HO8   single        0.850 0.020     0.980
NGC   C8      H8    single        0.970 0.020     1.090
NGC   C8      H8A   single        0.970 0.020     1.090
NGC   C7      H7    single        0.970 0.020     1.090
NGC   O7      HO7   single        0.850 0.020     0.980
NGC   C6      H6    single        0.970 0.020     1.090
NGC   O6      HO6   single        0.850 0.020     0.980
NGC   C5      H5    single        0.970 0.020     1.090
NGC   O1      HO1   single        0.850 0.020     0.980
NGC   C2      H2    single        0.970 0.020     1.090
NGC   C2      H2A   single        0.970 0.020     1.090
NGC   C3      H3    single        0.970 0.020     1.090
NGC   O3      HO3   single        0.850 0.020     0.980
NGC   C4      H4    single        0.970 0.020     1.090
NGC   N4      HN4   single        0.860 0.020     1.020
NGC   C11     H11   single        0.970 0.020     1.090
NGC   C11    H11A   single        0.970 0.020     1.090
NGC   O11    HO11   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
NGC   HO8     O8      C8          109.64 3.000
NGC   H8A     C8      H8          109.39 3.000
NGC   H8A     C8      C7          109.58 3.000
NGC   H8      C8      C7          109.47 3.000
NGC   H8A     C8      O8          109.56 3.000
NGC   H8      C8      O8          109.42 3.000
NGC   C7      C8      O8          109.40 3.000
NGC   H7      C7      C6          109.47 3.000
NGC   H7      C7      O7          109.48 3.000
NGC   C6      C7      O7          109.77 3.000
NGC   H7      C7      C8          109.43 3.000
NGC   C6      C7      C8          109.29 3.000
NGC   O7      C7      C8          109.38 3.000
NGC   HO7     O7      C7          109.53 3.000
NGC   H6      C6      C5          109.38 3.000
NGC   H6      C6      O6          109.46 3.000
NGC   C5      C6      O6          109.50 3.000
NGC   H6      C6      C7          109.51 3.000
NGC   C5      C6      C7          109.74 3.000
NGC   O6      C6      C7          109.24 3.000
NGC   HO6     O6      C6          109.43 3.000
NGC   H5      C5      C4          108.64 3.000
NGC   H5      C5      O5          108.76 3.000
NGC   C4      C5      O5          112.07 3.000
NGC   H5      C5      C6          109.23 3.000
NGC   C4      C5      C6          109.11 3.000
NGC   O5      C5      C6          108.99 3.000
NGC   C1      O5      C5          112.17 3.000
NGC   C2      C1      O1          108.69 3.000
NGC   C2      C1      C9          109.17 3.000
NGC   O1      C1      C9          109.16 3.000
NGC   C2      C1      O5          112.08 3.000
NGC   O1      C1      O5          108.81 3.000
NGC   C9      C1      O5          108.89 3.000
NGC   O9A     C9      O9B         120.04 3.000
NGC   O9A     C9      C1          119.97 3.000
NGC   O9B     C9      C1          119.99 3.000
NGC   HO1     O1      C1          109.40 3.000
NGC   H2A     C2      H2          109.24 3.000
NGC   H2A     C2      C3          109.03 3.000
NGC   H2      C2      C3          108.86 3.000
NGC   H2A     C2      C1          108.94 3.000
NGC   H2      C2      C1          108.68 3.000
NGC   C3      C2      C1          112.06 3.000
NGC   H3      C3      C4          108.69 3.000
NGC   H3      C3      O3          109.20 3.000
NGC   C4      C3      O3          108.99 3.000
NGC   H3      C3      C2          109.01 3.000
NGC   C4      C3      C2          112.00 3.000
NGC   O3      C3      C2          108.92 3.000
NGC   HO3     O3      C3          109.32 3.000
NGC   H4      C4      N4          109.12 3.000
NGC   H4      C4      C3          108.72 3.000
NGC   N4      C4      C3          108.86 3.000
NGC   H4      C4      C5          108.79 3.000
NGC   N4      C4      C5          109.27 3.000
NGC   C3      C4      C5          112.05 3.000
NGC   HN4     N4      C10         119.76 3.000
NGC   HN4     N4      C4          119.81 3.000
NGC   C10     N4      C4          119.83 3.000
NGC   C11     C10     O10         120.09 3.000
NGC   C11     C10     N4          119.89 3.000
NGC   O10     C10     N4          120.02 3.000
NGC  H11A     C11     H11         109.35 3.000
NGC  H11A     C11     O11         109.50 3.000
NGC   H11     C11     O11         109.41 3.000
NGC  H11A     C11     C10         109.46 3.000
NGC   H11     C11     C10         109.46 3.000
NGC   O11     C11     C10         109.66 3.000
NGC  HO11     O11     C11         109.48 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
NGC CONST_01       O10     C10     N4      C4            0.01   0.0 0
NGC CONST_02       C11     C10     N4      C4          179.54   0.0 0
NGC CONST_03       HN4     N4      C10     O10        -171.10   0.0 0
NGC Var_01         O11     C11     C10     N4          175.13  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
NGC chir_01   C7      C8      O7      C6    negativ
NGC chir_02   C6      O6      C7      C5    positiv
NGC chir_03   C5      O5      C4      C6    positiv
NGC chir_04   C1      O5      C2      C9    positiv
NGC chir_05   C3      O3      C4      C2    positiv
NGC chir_06   C4      N4      C5      C3    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
NGC plan-1     C4 0.020
NGC plan-1     N4 0.020
NGC plan-1    C10 0.020
NGC plan-1    O10 0.020
NGC plan-1    C11 0.020
NGC plan-1    HN4 0.020
NGC plan-2     C1 0.020
NGC plan-2     C9 0.020
NGC plan-2    O9B 0.020
NGC plan-2    O9A 0.020
