# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Oct 31 12:52:31 2019
#
#   Ligand name: 4-O-acetyl-2,6-dideoxy-3-C-methyl-beta-L-arabino-hexopyranose
#   Random seed: 3628800
#   SMILES string: C[C@@H]1O[C@H](O)C[C@](C)(O)[C@H]1OC(C)=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
1AR        1AR '4-O-acetyl-2,6-dideoxy-3-C-methyl-beta-L-arabino-hexopyranose' l-saccharide 30 14 .
2019-10-31 2019-10-31
;
CIF prepared directly in eLBOW
;
#
data_comp_1AR
#
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
1AR         O1     O   OH1    0    .      -3.7424   -1.0792   -0.8190
1AR         C1     C   CH1    0    .      -2.4003   -1.1004   -0.8183
1AR         C2     C   CH2    0    .      -1.9061   -1.0936    0.6325
1AR         C3     C   CT     0    .      -0.4257   -0.9555    0.7187
1AR         O3     O   OH1    0    .       0.1902   -2.1560    0.1840
1AR         CC3    C   CH3    0    .      -0.0136   -0.7908    2.2368
1AR         C4     C   CH1    0    .       0.0761    0.2314   -0.0569
1AR         O4     O   O2     0    .       1.5018    0.2112   -0.0569
1AR         CME    C   CH3    0    .       3.6700    1.5382    0.5660
1AR         CO4    C   C      0    .       2.1003    1.3838    0.5351
1AR         OC4    O   O      0    .       1.4096    2.2602    0.9414
1AR         C5     C   CH1    0    .      -0.4248    0.2230   -1.5139
1AR         O5     O   O2     0    .      -1.8947    0.0872   -1.5959
1AR         C6     C   CH3    0    .      -0.0274    1.4838   -2.1687
1AR         HO1    H   HOH1   0    .      -4.0647   -1.5845   -1.5451
1AR         H1     H   HCH1   0    .      -2.0634   -1.9903   -1.2923
1AR         H21    H   HCH2   0    .      -2.2066   -2.0460    1.1158
1AR         H22    H   HCH2   0    .      -2.3768   -0.2454    1.1707
1AR         HO3    H   HOH1   0    .       0.3245   -2.8005    0.9004
1AR        HM31    H   HCH3   0    .      -0.6056   -1.4472    2.8395
1AR        HM32    H   HCH3   0    .      -0.1776    0.2264    2.5463
1AR        HM33    H   HCH3   0    .       1.0340   -1.0406    2.3534
1AR         H4     H   HCH1   0    .      -0.2840    1.1831    0.4511
1AR        HM41    H   HCH3   0    .       3.9537    2.4883    0.1019
1AR        HM42    H   HCH3   0    .       4.0144    1.5209    1.5928
1AR        HM43    H   HCH3   0    .       4.1066    0.7500    0.0401
1AR         H5     H   HCH1   0    .       0.0384   -0.6172   -2.0402
1AR         H61    H   HCH3   0    .      -0.5746    1.5911   -3.1217
1AR         H62    H   HCH3   0    .       1.0291    1.4702   -2.3625
1AR         H63    H   HCH3   0    .      -0.2605    2.2983   -1.5351
#
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
1AR   O1      C1    single        1.342 0.020     1.342
1AR   O1      HO1   single        0.850 0.020     0.980
1AR   C1      C2    single        1.533 0.020     1.533
1AR   C1      O5    single        1.507 0.020     1.507
1AR   C1      H1    single        0.970 0.020     1.090
1AR   C2      C3    single        1.489 0.020     1.489
1AR   C2      H21   single        0.970 0.020     1.090
1AR   C2      H22   single        0.970 0.020     1.090
1AR   C3      O3    single        1.451 0.020     1.451
1AR   C3      CC3   single        1.582 0.020     1.582
1AR   C3      C4    single        1.504 0.020     1.504
1AR   O3      HO3   single        0.850 0.020     0.980
1AR   CC3    HM31   single        0.970 0.020     1.090
1AR   CC3    HM32   single        0.970 0.020     1.090
1AR   CC3    HM33   single        0.970 0.020     1.090
1AR   C4      O4    single        1.426 0.020     1.426
1AR   C4      C5    single        1.541 0.020     1.541
1AR   C4      H4    single        0.970 0.020     1.090
1AR   O4      CO4   single        1.444 0.020     1.444
1AR   CME     CO4   single        1.578 0.020     1.578
1AR   CME    HM41   single        0.970 0.020     1.090
1AR   CME    HM42   single        0.970 0.020     1.090
1AR   CME    HM43   single        0.970 0.020     1.090
1AR   CO4     OC4   double        1.188 0.020     1.188
1AR   C5      O5    single        1.478 0.020     1.478
1AR   C5      C6    single        1.475 0.020     1.475
1AR   C5      H5    single        0.970 0.020     1.090
1AR   C6      H61   single        0.970 0.020     1.090
1AR   C6      H62   single        0.970 0.020     1.090
1AR   C6      H63   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
1AR   HO1     O1      C1          109.53 3.000
1AR   H1      C1      O5          108.87 3.000
1AR   H1      C1      C2          108.88 3.000
1AR   O5      C1      C2          112.13 3.000
1AR   H1      C1      O1          109.27 3.000
1AR   O5      C1      O1          108.83 3.000
1AR   C2      C1      O1          108.83 3.000
1AR   H22     C2      H21         109.28 3.000
1AR   H22     C2      C3          108.83 3.000
1AR   H21     C2      C3          108.88 3.000
1AR   H22     C2      C1          109.01 3.000
1AR   H21     C2      C1          108.73 3.000
1AR   C3      C2      C1          112.06 3.000
1AR   C4      C3      CC3         109.02 3.000
1AR   C4      C3      O3          108.74 3.000
1AR   CC3     C3      O3          109.22 3.000
1AR   C4      C3      C2          112.02 3.000
1AR   CC3     C3      C2          108.91 3.000
1AR   O3      C3      C2          108.89 3.000
1AR   HO3     O3      C3          109.59 3.000
1AR  HM33     CC3    HM32         109.54 3.000
1AR  HM33     CC3    HM31         109.45 3.000
1AR  HM32     CC3    HM31         109.49 3.000
1AR  HM33     CC3     C3          109.35 3.000
1AR  HM32     CC3     C3          109.57 3.000
1AR  HM31     CC3     C3          109.43 3.000
1AR   H4      C4      C5          108.91 3.000
1AR   H4      C4      O4          109.17 3.000
1AR   C5      C4      O4          108.96 3.000
1AR   H4      C4      C3          108.93 3.000
1AR   C5      C4      C3          112.02 3.000
1AR   O4      C4      C3          108.81 3.000
1AR   CO4     O4      C4          113.77 3.000
1AR  HM43     CME    HM42         109.44 3.000
1AR  HM43     CME    HM41         109.48 3.000
1AR  HM42     CME    HM41         109.47 3.000
1AR  HM43     CME     CO4         109.43 3.000
1AR  HM42     CME     CO4         109.48 3.000
1AR  HM41     CME     CO4         109.54 3.000
1AR   OC4     CO4     CME         119.99 3.000
1AR   OC4     CO4     O4          119.91 3.000
1AR   CME     CO4     O4          120.00 3.000
1AR   H5      C5      C6          109.19 3.000
1AR   H5      C5      O5          108.88 3.000
1AR   C6      C5      O5          108.77 3.000
1AR   H5      C5      C4          108.75 3.000
1AR   C6      C5      C4          109.12 3.000
1AR   O5      C5      C4          112.10 3.000
1AR   C5      O5      C1          112.17 3.000
1AR   H63     C6      H62         109.55 3.000
1AR   H63     C6      H61         109.45 3.000
1AR   H62     C6      H61         109.45 3.000
1AR   H63     C6      C5          109.43 3.000
1AR   H62     C6      C5          109.52 3.000
1AR   H61     C6      C5          109.43 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
1AR Var_01         CME     CO4     O4      C4         -177.84  30.0 3
1AR Var_02        HM41     CME     CO4     O4          125.28  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
1AR chir_01   C1      O1      C2      O5    positiv
1AR chir_02   C3      C2      CC3     C4    positiv
1AR chir_03   C4      O4      C5      C3    negativ
1AR chir_04   C5      O5      C4      C6    positiv
#
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
1AR plan-1     O4 0.020
1AR plan-1    CME 0.020
1AR plan-1    CO4 0.020
1AR plan-1    OC4 0.020
