# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Oct 31 10:45:54 2019
#
#   Ligand name: 2-amino-2-deoxy-4-O-phosphono-alpha-D-glucopyranose
#   Random seed: 3628800
#   SMILES string: N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[P](O)(O)=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
GP4        GP4 '2-amino-2-deoxy-4-O-phosphono-alpha-D-glucopyranose' saccharide 28 16 .
2019-10-31 2019-10-31
;
CIF prepared directly in eLBOW
;
#
data_comp_GP4
#
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
GP4         C1A    C   CH1    0    .      -1.1078   -0.7860   -1.6961
GP4         C2A    C   CH1    0    .       0.4107   -0.7559   -1.6906
GP4         C3A    C   CH1    0    .       0.9616   -0.7462   -0.3160
GP4         C4A    C   CH1    0    .       0.3690    0.3546    0.5219
GP4         C5A    C   CH1    0    .      -1.1552    0.3240    0.5127
GP4         C6A    C   CH2    0    .      -1.6751    1.5415    1.2400
GP4         N2A    N   NH2    0    .       0.9222   -1.9740   -2.4101
GP4         O3A    O   OH1    0    .       2.3969   -0.5571   -0.3881
GP4         O4A    O   O2     0    .       0.8276    0.2069    1.8718
GP4         O5A    O   OH1    0    .      -3.0701    1.6443    1.0489
GP4         O6A    O   O2     0    .      -1.7005    0.3162   -0.8534
GP4         O7A    O   OP    -1    .       3.1813    0.3817    2.9739
GP4         P4A    P   P      0    .       2.0376    1.2164    2.4155
GP4         O8A    O   O      0    .       1.4948    2.1137    3.4983
GP4         O9A    O   OP    -1    .       2.5426    2.0596    1.2699
GP4         O1A    O   OH1    0    .      -1.5252   -1.9828   -1.2123
GP4         H1     H   HCH1   0    .      -1.4579   -0.6720   -2.7214
GP4         H2     H   HCH1   0    .       0.7423    0.1223   -2.2027
GP4         H3     H   HCH1   0    .       0.7521   -1.6845    0.1468
GP4         H4     H   HCH1   0    .       0.6999    1.3006    0.1369
GP4         H5     H   HCH1   0    .      -1.4878   -0.5647    1.0261
GP4         H61    H   HCH2   0    .      -1.4627    1.4490    2.2924
GP4         H62    H   HCH2   0    .      -1.1947    2.4225    0.8539
GP4        HN21    H   HNH2   0    .       0.2313   -2.6957   -2.3751
GP4        HN22    H   HNH2   0    .       1.1145   -1.7411   -3.3689
GP4         HO3    H   HOH1   0    .       2.8225   -1.3943   -0.4032
GP4         HO5    H   HOH1   0    .      -3.4074    2.3894    1.5497
GP4         HO1    H   HOH1   0    .      -2.2626   -2.2888   -1.7210
#
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
GP4   C1A     C2A   single        1.519 0.020     1.519
GP4   C1A     O6A   single        1.509 0.020     1.509
GP4   C1A     O1A   single        1.357 0.020     1.357
GP4   C1A     H1    single        0.970 0.020     1.090
GP4   C2A     C3A   single        1.481 0.020     1.481
GP4   C2A     N2A   single        1.504 0.020     1.504
GP4   C2A     H2    single        0.970 0.020     1.090
GP4   C3A     C4A   single        1.505 0.020     1.505
GP4   C3A     O3A   single        1.449 0.020     1.449
GP4   C3A     H3    single        0.970 0.020     1.090
GP4   C4A     C5A   single        1.525 0.020     1.525
GP4   C4A     O4A   single        1.433 0.020     1.433
GP4   C4A     H4    single        0.970 0.020     1.090
GP4   C5A     C6A   single        1.510 0.020     1.510
GP4   C5A     O6A   single        1.471 0.020     1.471
GP4   C5A     H5    single        0.970 0.020     1.090
GP4   C6A     O5A   single        1.412 0.020     1.412
GP4   C6A     H61   single        0.970 0.020     1.090
GP4   C6A     H62   single        0.970 0.020     1.090
GP4   N2A    HN21   single        0.890 0.020     1.040
GP4   N2A    HN22   single        0.890 0.020     1.040
GP4   O3A     HO3   single        0.850 0.020     0.980
GP4   O4A     P4A   single        1.667 0.020     1.667
GP4   O5A     HO5   single        0.850 0.020     0.980
GP4   O7A     P4A   deloc         1.522 0.020     1.522
GP4   P4A     O8A   deloc         1.507 0.020     1.507
GP4   P4A     O9A   deloc         1.509 0.020     1.509
GP4   O1A     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
GP4   H1      C1A     O1A         109.21 3.000
GP4   H1      C1A     O6A         108.84 3.000
GP4   O1A     C1A     O6A         108.93 3.000
GP4   H1      C1A     C2A         108.82 3.000
GP4   O1A     C1A     C2A         108.89 3.000
GP4   O6A     C1A     C2A         112.10 3.000
GP4   H2      C2A     N2A         109.30 3.000
GP4   H2      C2A     C3A         108.89 3.000
GP4   N2A     C2A     C3A         108.83 3.000
GP4   H2      C2A     C1A         108.94 3.000
GP4   N2A     C2A     C1A         108.79 3.000
GP4   C3A     C2A     C1A         112.05 3.000
GP4   H3      C3A     O3A         109.31 3.000
GP4   H3      C3A     C4A         108.93 3.000
GP4   O3A     C3A     C4A         108.80 3.000
GP4   H3      C3A     C2A         108.89 3.000
GP4   O3A     C3A     C2A         108.84 3.000
GP4   C4A     C3A     C2A         112.03 3.000
GP4   H4      C4A     O4A         109.26 3.000
GP4   H4      C4A     C5A         108.88 3.000
GP4   O4A     C4A     C5A         108.88 3.000
GP4   H4      C4A     C3A         108.87 3.000
GP4   O4A     C4A     C3A         108.85 3.000
GP4   C5A     C4A     C3A         112.06 3.000
GP4   H5      C5A     O6A         108.87 3.000
GP4   H5      C5A     C6A         109.19 3.000
GP4   O6A     C5A     C6A         108.90 3.000
GP4   H5      C5A     C4A         108.77 3.000
GP4   O6A     C5A     C4A         112.11 3.000
GP4   C6A     C5A     C4A         108.97 3.000
GP4   H62     C6A     H61         109.45 3.000
GP4   H62     C6A     O5A         109.46 3.000
GP4   H61     C6A     O5A         109.46 3.000
GP4   H62     C6A     C5A         109.50 3.000
GP4   H61     C6A     C5A         109.47 3.000
GP4   O5A     C6A     C5A         109.49 3.000
GP4  HN22     N2A    HN21         109.44 3.000
GP4  HN22     N2A     C2A         109.48 3.000
GP4  HN21     N2A     C2A         109.44 3.000
GP4   HO3     O3A     C3A         109.47 3.000
GP4   P4A     O4A     C4A         118.49 3.000
GP4   HO5     O5A     C6A         109.48 3.000
GP4   C5A     O6A     C1A         112.15 3.000
GP4   O9A     P4A     O8A         109.46 3.000
GP4   O9A     P4A     O7A         109.48 3.000
GP4   O8A     P4A     O7A         109.48 3.000
GP4   O9A     P4A     O4A         109.49 3.000
GP4   O8A     P4A     O4A         109.47 3.000
GP4   O7A     P4A     O4A         109.45 3.000
GP4   HO1     O1A     C1A         109.46 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
GP4 Var_01         O7A     P4A     O4A     C4A        -125.70  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
GP4 chir_01   C1A     C2A     O6A     O1A   positiv
GP4 chir_02   C2A     N2A     C3A     C1A   positiv
GP4 chir_03   C3A     O3A     C2A     C4A   positiv
GP4 chir_04   C4A     O4A     C3A     C5A   negativ
GP4 chir_05   C5A     O6A     C4A     C6A   negativ
