# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Oct 31 11:01:59 2019
#
#   Ligand name: (2R,3R,4S,5R,6R)-3-amino-6-(dihydroxymethyl)tetrahydro-2H-pyran-2,4,5-triol (non-preferred name)
#   Random seed: 3628800
#   SMILES string: N[C@H]1[C@H](O)O[C@@H](C(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
TM9        TM9 '(2R,3R,4S,5R,6R)-3-amino-6-(dihydroxymethyl)tetrahydro-2H-pyran-2,4,5-triol (non-preferred name)' saccharide 26 13 .
2019-10-31 2019-10-31
;
CIF prepared directly in eLBOW
;
#
data_comp_TM9
#
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
TM9         C2     C   CH1    0    .      -1.1538   -0.4236   -1.4290
TM9         C4     C   CH1    0    .       0.9058   -0.4236   -0.0991
TM9         O4     O   OH1    0    .       2.3825   -0.3109   -0.2024
TM9         C5     C   CH1    0    .       0.4000    0.7005    0.7367
TM9         C6     C   CH1    0    .       0.9421    0.5326    2.1729
TM9         N2     N   NH2    0    .      -1.6291   -1.6353   -0.8613
TM9         C3     C   CH1    0    .       0.3498   -0.4236   -1.4290
TM9         O3     O   OH1    0    .       0.8225   -1.6301   -2.1391
TM9         OAU    O   OH1    0    .       1.0671    1.7941    2.7765
TM9         O6     O   OH1    0    .       0.0549   -0.2560    2.9179
TM9         O5     O   O2     0    .      -1.0436    0.7545    0.7891
TM9         C1     C   CH1    0    .      -1.6680    0.8121   -0.5590
TM9         O1     O   OH1    0    .      -1.3332    1.9337   -1.1498
TM9         H1     H   HCH1   0    .      -1.5157   -0.3260   -2.4454
TM9         H2     H   HCH1   0    .       0.6533   -1.3594    0.3847
TM9         H3     H   HOH1   0    .       2.7744   -1.1520   -0.0354
TM9         H4     H   HCH1   0    .       0.7680    1.6327    0.3254
TM9         H5     H   HNH2   0    .      -2.5817   -1.5190   -0.5774
TM9         H6     H   HNH2   0    .      -1.5708   -2.3672   -1.5415
TM9         H8     H   HCH1   0    .       0.6990    0.4577   -1.9534
TM9         H9     H   HOH1   0    .       1.1772   -1.3830   -2.9771
TM9         H10    H   HOH1   0    .       1.9280    1.8792    3.1516
TM9         H11    H   HOH1   0    .       0.4953   -0.5875    3.6829
TM9         H12    H   HCH1   0    .      -2.7453    0.7581   -0.4590
TM9         H13    H   HOH1   0    .      -2.0906    2.4911   -1.2184
TM9         H14    H   HCH1   0    .       1.9118    0.0510    2.1389
#
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
TM9   O6      C6    single        1.401 0.020     1.401
TM9   C6      OAU   single        1.404 0.020     1.404
TM9   C6      C5    single        1.544 0.020     1.544
TM9   C5      O5    single        1.445 0.020     1.445
TM9   C5      C4    single        1.489 0.020     1.489
TM9   O4      C4    single        1.485 0.020     1.485
TM9   O5      C1    single        1.487 0.020     1.487
TM9   O1      C1    single        1.311 0.020     1.311
TM9   C4      C3    single        1.441 0.020     1.441
TM9   C1      C2    single        1.596 0.020     1.596
TM9   C3      C2    single        1.504 0.020     1.504
TM9   C3      O3    single        1.478 0.020     1.478
TM9   C2      N2    single        1.420 0.020     1.420
TM9   C2      H1    single        0.970 0.020     1.090
TM9   C4      H2    single        0.970 0.020     1.090
TM9   O4      H3    single        0.850 0.020     0.980
TM9   C5      H4    single        0.970 0.020     1.090
TM9   N2      H5    single        0.890 0.020     1.040
TM9   N2      H6    single        0.890 0.020     1.040
TM9   C3      H8    single        0.970 0.020     1.090
TM9   O3      H9    single        0.850 0.020     0.980
TM9   OAU     H10   single        0.850 0.020     0.980
TM9   O6      H11   single        0.850 0.020     0.980
TM9   C1      H12   single        0.970 0.020     1.090
TM9   O1      H13   single        0.850 0.020     0.980
TM9   C6      H14   single        0.970 0.020     1.090
#
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
TM9   H1      C2      C1          109.51 3.000
TM9   H1      C2      C3          109.51 3.000
TM9   C1      C2      C3          108.79 3.000
TM9   H1      C2      N2          109.89 3.000
TM9   C3      C2      N2          109.55 3.000
TM9   C1      C2      N2          109.56 3.000
TM9   H2      C4      C3          108.79 3.000
TM9   H2      C4      C5          108.80 3.000
TM9   C3      C4      C5          112.75 3.000
TM9   H2      C4      O4          109.18 3.000
TM9   C3      C4      O4          108.63 3.000
TM9   C5      C4      O4          108.64 3.000
TM9   H3      O4      C4          109.48 3.000
TM9   H4      C5      O5          108.72 3.000
TM9   H4      C5      C6          109.11 3.000
TM9   O5      C5      C6          108.72 3.000
TM9   H4      C5      C4          108.73 3.000
TM9   O5      C5      C4          112.82 3.000
TM9   C6      C5      C4          108.70 3.000
TM9   H14     C6      O6          109.47 3.000
TM9   H14     C6      OAU         109.46 3.000
TM9   O6      C6      OAU         109.48 3.000
TM9   H14     C6      C5          109.47 3.000
TM9   OAU     C6      C5          109.48 3.000
TM9   O6      C6      C5          109.47 3.000
TM9   H6      N2      H5          109.46 3.000
TM9   H6      N2      C2          109.44 3.000
TM9   H5      N2      C2          109.44 3.000
TM9   H8      C3      O3          109.18 3.000
TM9   H8      C3      C4          108.80 3.000
TM9   O3      C3      C4          108.66 3.000
TM9   H8      C3      C2          108.80 3.000
TM9   O3      C3      C2          108.66 3.000
TM9   C4      C3      C2          112.69 3.000
TM9   H9      O3      C3          109.48 3.000
TM9   H10     OAU     C6          109.48 3.000
TM9   H11     O6      C6          109.48 3.000
TM9   C1      O5      C5          112.83 3.000
TM9   H12     C1      O1          109.76 3.000
TM9   H12     C1      O5          109.39 3.000
TM9   O1      C1      O5          109.54 3.000
TM9   H12     C1      C2          109.40 3.000
TM9   O1      C1      C2          109.53 3.000
TM9   O5      C1      C2          109.20 3.000
TM9   H13     O1      C1          109.48 3.000
#
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
TM9 chir_01   C2      C1      C3      N2    negativ
TM9 chir_02   C4      O4      C3      C5    positiv
TM9 chir_03   C5      O5      C4      C6    positiv
TM9 chir_04   C3      O3      C4      C2    positiv
TM9 chir_05   C1      O5      O1      C2    negativ
