# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Oct 31 12:35:48 2019
#
#   Ligand name: 2-aminoethyl 2-(acetylamino)-2-deoxy-beta-D-glucopyranoside
#   Random seed: 3628800
#   SMILES string: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OCCN
#
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
EAG        EAG '2-aminoethyl 2-(acetylamino)-2-deoxy-beta-D-glucopyranoside' ligand 38 18 .
2019-10-31 2019-10-31
;
CIF prepared directly in eLBOW
;
#
data_comp_EAG
#
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
EAG         C1     C   CH1    0    .      -0.4635   -0.0753   -0.0514
EAG         O1     O   O2     0    .      -0.8621    0.1289   -1.3408
EAG         C2     C   CH1    0    .       1.0582   -0.1386   -0.0084
EAG         N2     N   NH1    0    .       1.5163   -1.3637   -0.7549
EAG         C7     C   C      0    .       2.5852   -1.2557   -1.7516
EAG         O7     O   O      0    .       3.0884   -0.2035   -1.9693
EAG         C8     C   CH3    0    .       3.1014   -2.5172   -2.4659
EAG         C3     C   CH1    0    .       1.5743   -0.2043    1.3822
EAG         O3     O   OH1    0    .       3.0260   -0.1005    1.3499
EAG         C4     C   CH1    0    .       1.0310    0.8982    2.2353
EAG         O4     O   OH1    0    .       1.4429    0.6812    3.5897
EAG         C5     C   CH1    0    .      -0.4959    0.9617    2.1878
EAG         C6     C   CH2    0    .      -0.9536    2.1770    2.9352
EAG         O6     O   OH1    0    .      -2.3521    2.1593    3.0463
EAG         O5     O   O2     0    .      -1.0065    1.0284    0.8052
EAG         C9     C   CH2    0    .      -2.2273   -0.1938   -1.5806
EAG         C10    C   CH2    0    .      -2.6247    0.2766   -2.9870
EAG         N10    N   NH2    0    .      -3.9950   -0.0920   -3.2485
EAG         H1     H   HCH1   0    .      -0.8615   -1.0163    0.2988
EAG         H2     H   HCH1   0    .       1.4603    0.7458   -0.4906
EAG         HN2    H   HNH1   0    .       1.1363   -2.2624   -0.5234
EAG         H8     H   HCH3   0    .       2.3116   -2.9351   -3.0762
EAG         H8A    H   HCH3   0    .       3.9491   -2.2549   -3.0983
EAG         H8B    H   HCH3   0    .       3.4138   -3.2490   -1.7278
EAG         H3     H   HCH1   0    .       1.2932   -1.1551    1.8162
EAG         HO3    H   HOH1   0    .       3.3993   -0.7021    1.9778
EAG         H4     H   HCH1   0    .       1.4320    1.8411    1.8868
EAG         HO4    H   HOH1   0    .       2.0650    1.3407    3.8374
EAG         H5     H   HCH1   0    .      -0.8982    0.0763    2.6671
EAG         H6     H   HCH2   0    .      -0.5118    2.1789    3.9265
EAG         H6A    H   HCH2   0    .      -0.6446    3.0679    2.4006
EAG         HO6    H   HOH1   0    .      -2.6265    2.8156    3.6656
EAG         H9     H   HCH2   0    .      -2.3633   -1.2670   -1.5065
EAG         H9A    H   HCH2   0    .      -2.8532    0.3031   -0.8411
EAG         H10    H   HCH2   0    .      -2.5222    1.3516   -3.0502
EAG        H10A    H   HCH2   0    .      -1.9797   -0.1908   -3.7193
EAG        HN10    H   HNH2   0    .      -4.0662   -1.0912   -3.3130
EAG        HN1A    H   HNH2   0    .      -4.5764    0.2363   -2.5037
#
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
EAG   C1      O1    single        1.365 0.020     1.365
EAG   C1      C2    single        1.524 0.020     1.524
EAG   C1      O5    single        1.499 0.020     1.499
EAG   O1      C9    single        1.423 0.020     1.423
EAG   C2      N2    single        1.506 0.020     1.506
EAG   C2      C3    single        1.485 0.020     1.485
EAG   N2      C7    single        1.465 0.020     1.465
EAG   C7      O7    double        1.186 0.020     1.186
EAG   C7      C8    single        1.539 0.020     1.539
EAG   C3      O3    single        1.456 0.020     1.456
EAG   C3      C4    single        1.496 0.020     1.496
EAG   C4      O4    single        1.432 0.020     1.432
EAG   C4      C5    single        1.529 0.020     1.529
EAG   C5      C6    single        1.498 0.020     1.498
EAG   C5      O5    single        1.475 0.020     1.475
EAG   C6      O6    single        1.403 0.020     1.403
EAG   C9      C10   single        1.535 0.020     1.535
EAG   C10     N10   single        1.443 0.020     1.443
EAG   C1      H1    single        0.970 0.020     1.090
EAG   C2      H2    single        0.970 0.020     1.090
EAG   N2      HN2   single        0.860 0.020     1.020
EAG   C8      H8    single        0.970 0.020     1.090
EAG   C8      H8A   single        0.970 0.020     1.090
EAG   C8      H8B   single        0.970 0.020     1.090
EAG   C3      H3    single        0.970 0.020     1.090
EAG   O3      HO3   single        0.850 0.020     0.980
EAG   C4      H4    single        0.970 0.020     1.090
EAG   O4      HO4   single        0.850 0.020     0.980
EAG   C5      H5    single        0.970 0.020     1.090
EAG   C6      H6    single        0.970 0.020     1.090
EAG   C6      H6A   single        0.970 0.020     1.090
EAG   O6      HO6   single        0.850 0.020     0.980
EAG   C9      H9    single        0.970 0.020     1.090
EAG   C9      H9A   single        0.970 0.020     1.090
EAG   C10     H10   single        0.970 0.020     1.090
EAG   C10    H10A   single        0.970 0.020     1.090
EAG   N10    HN10   single        0.890 0.020     1.040
EAG   N10    HN1A   single        0.890 0.020     1.040
#
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
EAG   H1      C1      O5          108.82 3.000
EAG   H1      C1      C2          108.82 3.000
EAG   O5      C1      C2          112.10 3.000
EAG   H1      C1      O1          109.21 3.000
EAG   O5      C1      O1          108.90 3.000
EAG   C2      C1      O1          108.94 3.000
EAG   C9      O1      C1          113.91 3.000
EAG   H2      C2      C3          108.88 3.000
EAG   H2      C2      N2          109.28 3.000
EAG   C3      C2      N2          108.82 3.000
EAG   H2      C2      C1          108.89 3.000
EAG   C3      C2      C1          112.05 3.000
EAG   N2      C2      C1          108.88 3.000
EAG   HN2     N2      C7          119.96 3.000
EAG   HN2     N2      C2          119.95 3.000
EAG   C7      N2      C2          119.94 3.000
EAG   C8      C7      O7          119.97 3.000
EAG   C8      C7      N2          120.00 3.000
EAG   O7      C7      N2          119.96 3.000
EAG   H8B     C8      H8A         109.46 3.000
EAG   H8B     C8      H8          109.47 3.000
EAG   H8A     C8      H8          109.48 3.000
EAG   H8B     C8      C7          109.49 3.000
EAG   H8A     C8      C7          109.46 3.000
EAG   H8      C8      C7          109.48 3.000
EAG   H3      C3      C4          108.93 3.000
EAG   H3      C3      O3          109.30 3.000
EAG   C4      C3      O3          108.80 3.000
EAG   H3      C3      C2          108.91 3.000
EAG   C4      C3      C2          112.04 3.000
EAG   O3      C3      C2          108.82 3.000
EAG   HO3     O3      C3          109.47 3.000
EAG   H4      C4      C5          108.90 3.000
EAG   H4      C4      O4          109.27 3.000
EAG   C5      C4      O4          108.83 3.000
EAG   H4      C4      C3          108.90 3.000
EAG   C5      C4      C3          112.06 3.000
EAG   O4      C4      C3          108.85 3.000
EAG   HO4     O4      C4          109.47 3.000
EAG   H5      C5      O5          108.83 3.000
EAG   H5      C5      C6          109.19 3.000
EAG   O5      C5      C6          108.97 3.000
EAG   H5      C5      C4          108.84 3.000
EAG   O5      C5      C4          112.12 3.000
EAG   C6      C5      C4          108.86 3.000
EAG   H6A     C6      H6          109.46 3.000
EAG   H6A     C6      O6          109.48 3.000
EAG   H6      C6      O6          109.47 3.000
EAG   H6A     C6      C5          109.49 3.000
EAG   H6      C6      C5          109.43 3.000
EAG   O6      C6      C5          109.50 3.000
EAG   HO6     O6      C6          109.47 3.000
EAG   C5      O5      C1          112.14 3.000
EAG   H9A     C9      H9          109.46 3.000
EAG   H9A     C9      C10         109.48 3.000
EAG   H9      C9      C10         109.47 3.000
EAG   H9A     C9      O1          109.49 3.000
EAG   H9      C9      O1          109.47 3.000
EAG   C10     C9      O1          109.46 3.000
EAG  H10A     C10     H10         109.47 3.000
EAG  H10A     C10     N10         109.46 3.000
EAG   H10     C10     N10         109.47 3.000
EAG  H10A     C10     C9          109.47 3.000
EAG   H10     C10     C9          109.48 3.000
EAG   N10     C10     C9          109.48 3.000
EAG  HN1A     N10    HN10         109.48 3.000
EAG  HN1A     N10     C10         109.47 3.000
EAG  HN10     N10     C10         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
EAG CONST_01       O7      C7      N2      C2            0.00   0.0 0
EAG CONST_02       C8      C7      N2      C2          177.03   0.0 0
EAG CONST_03       HN2     N2      C7      O7         -175.63   0.0 0
EAG Var_01         C10     C9      O1      C1          171.16  30.0 3
EAG Var_02         N10     C10     C9      O1          178.00  30.0 3
EAG Var_03         H8      C8      C7      N2           65.08  30.0 3
EAG Var_04        HN10     N10     C10     C9          -67.59  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
EAG chir_01   C1      O1      C2      O5    negativ
EAG chir_02   C2      N2      C3      C1    positiv
EAG chir_03   C3      O3      C2      C4    positiv
EAG chir_04   C4      O4      C3      C5    negativ
EAG chir_05   C5      O5      C4      C6    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
EAG plan-1     C2 0.020
EAG plan-1     N2 0.020
EAG plan-1     C7 0.020
EAG plan-1     O7 0.020
EAG plan-1     C8 0.020
EAG plan-1    HN2 0.020
