# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Oct 31 11:08:44 2019
#
#   Ligand name: 2,6-di-O-phosphono-beta-D-fructofuranose
#   Random seed: 3628800
#   SMILES string: OC[C@]1(O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]1O)O[P](O)(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
FDP        FDP '2,6-di-O-phosphono-beta-D-fructofuranose' d-saccharide 30 20 .
2019-10-31 2019-10-31
;
CIF prepared directly in eLBOW
;
#
data_comp_FDP
#
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
FDP         P1     P   P      0    .       1.4179   -2.4071   -2.0741
FDP         O1P    O   O      0    .       1.4758   -3.4115   -3.2218
FDP         O2P    O   OP    -1    .       2.6762   -1.5007   -2.1153
FDP         O3P    O   OP    -1    .       1.3738   -3.1572   -0.7480
FDP         O1     O   OH1    0    .       0.7334    0.5407   -3.6398
FDP         C1     C   CH2    0    .       0.6773    0.8553   -2.2815
FDP         C2     C   CT     0    .      -0.0061   -0.2995   -1.5076
FDP         O2     O   O2     0    .       0.0716   -1.4807   -2.2272
FDP         C3     C   CH1    0    .      -1.2860    0.0126   -1.2620
FDP         O3     O   OH1    0    .      -2.1304   -1.2378   -1.2169
FDP         C4     C   CH1    0    .      -1.2837    0.7063    0.1205
FDP         O4     O   OH1    0    .      -1.5010    2.0335   -0.0192
FDP         C5     C   CH1    0    .       0.1538    0.4416    0.7266
FDP         O5     O   O2     0    .       0.6967   -0.4787   -0.0425
FDP         C6     C   CH2    0    .       0.0308   -0.0612    2.1293
FDP         O6     O   O2     0    .       0.3202    1.0020    3.0454
FDP         P2     P   P      0    .       0.4847    0.6333    4.6355
FDP         O4P    O   O      0    .      -0.4356   -0.4587    4.9840
FDP         O5P    O   OP    -1    .       1.9430    0.1899    4.9137
FDP         O6P    O   OP    -1    .       0.1467    1.8971    5.5049
FDP         HO1    H   HOH1   0    .       1.1559    1.2482   -4.1105
FDP         H11    H   HCH2   0    .       0.1084    1.7617   -2.1460
FDP         H12    H   HCH2   0    .       1.6525    0.9932   -1.9138
FDP         H3     H   HCH1   0    .      -1.6633    0.7125   -2.0391
FDP         HO3    H   HOH1   0    .      -2.8806   -1.1239   -1.7481
FDP         H4     H   HCH1   0    .      -2.0341    0.2674    0.7533
FDP         HO4    H   HOH1   0    .      -2.4319    2.2392    0.2246
FDP         H5     H   HCH1   0    .       0.7647    1.3792    0.6955
FDP         H61    H   HCH2   0    .       0.7396   -0.8837    2.2895
FDP         H62    H   HCH2   0    .      -0.9704   -0.4132    2.2909
#
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
FDP   P1      O1P   deloc         1.526 0.020     1.526
FDP   P1      O2P   deloc         1.551 0.020     1.551
FDP   P1      O3P   deloc         1.524 0.020     1.524
FDP   P1      O2    single        1.641 0.020     1.641
FDP   O1      C1    single        1.395 0.020     1.395
FDP   O1      HO1   single        0.850 0.020     0.980
FDP   C1      C2    single        1.549 0.020     1.549
FDP   C1      H11   single        0.970 0.020     1.090
FDP   C1      H12   single        0.970 0.020     1.090
FDP   C2      O2    single        1.385 0.020     1.385
FDP   C2      C3    single        1.340 0.020     1.340
FDP   C2      O5    single        1.635 0.020     1.635
FDP   C3      O3    single        1.509 0.020     1.509
FDP   C3      C4    single        1.547 0.020     1.547
FDP   C3      H3    single        0.970 0.020     1.090
FDP   O3      HO3   single        0.850 0.020     0.980
FDP   C4      O4    single        1.352 0.020     1.352
FDP   C4      C5    single        1.582 0.020     1.582
FDP   C4      H4    single        0.970 0.020     1.090
FDP   O4      HO4   single        0.850 0.020     0.980
FDP   C5      O5    single        1.316 0.020     1.316
FDP   C5      C6    single        1.495 0.020     1.495
FDP   C5      H5    single        0.970 0.020     1.090
FDP   C6      O6    single        1.433 0.020     1.433
FDP   C6      H61   single        0.970 0.020     1.090
FDP   C6      H62   single        0.970 0.020     1.090
FDP   O6      P2    single        1.641 0.020     1.641
FDP   P2      O4P   deloc         1.470 0.020     1.470
FDP   P2      O5P   deloc         1.549 0.020     1.549
FDP   P2      O6P   deloc         1.571 0.020     1.571
#
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
FDP   O2      P1      O3P         109.59 3.000
FDP   O2      P1      O2P         109.45 3.000
FDP   O3P     P1      O2P         109.52 3.000
FDP   O2      P1      O1P         109.42 3.000
FDP   O3P     P1      O1P         109.36 3.000
FDP   O2P     P1      O1P         109.50 3.000
FDP   HO1     O1      C1          109.43 3.000
FDP   H12     C1      H11         109.57 3.000
FDP   H12     C1      C2          109.41 3.000
FDP   H11     C1      C2          109.33 3.000
FDP   H12     C1      O1          109.43 3.000
FDP   H11     C1      O1          109.45 3.000
FDP   C2      C1      O1          109.64 3.000
FDP   O5      C2      C3          105.77 3.000
FDP   O5      C2      O2          110.36 3.000
FDP   C3      C2      O2          110.33 3.000
FDP   O5      C2      C1          109.87 3.000
FDP   C3      C2      C1          109.83 3.000
FDP   O2      C2      C1          110.57 3.000
FDP   C2      O2      P1          118.61 3.000
FDP   H3      C3      C4          110.05 3.000
FDP   H3      C3      O3          110.64 3.000
FDP   C4      C3      O3          110.22 3.000
FDP   H3      C3      C2          110.04 3.000
FDP   C4      C3      C2          105.47 3.000
FDP   O3      C3      C2          110.29 3.000
FDP   HO3     O3      C3          109.52 3.000
FDP   H4      C4      C5          109.89 3.000
FDP   H4      C4      O4          110.44 3.000
FDP   C5      C4      O4          110.47 3.000
FDP   H4      C4      C3          110.00 3.000
FDP   C5      C4      C3          105.59 3.000
FDP   O4      C4      C3          110.35 3.000
FDP   HO4     O4      C4          109.37 3.000
FDP   H5      C5      C6          110.65 3.000
FDP   H5      C5      O5          110.14 3.000
FDP   C6      C5      O5          110.30 3.000
FDP   H5      C5      C4          110.18 3.000
FDP   C6      C5      C4          109.93 3.000
FDP   O5      C5      C4          105.53 3.000
FDP   C5      O5      C2          105.64 3.000
FDP   H62     C6      H61         109.55 3.000
FDP   H62     C6      O6          109.60 3.000
FDP   H61     C6      O6          109.41 3.000
FDP   H62     C6      C5          109.16 3.000
FDP   H61     C6      C5          109.62 3.000
FDP   O6      C6      C5          109.49 3.000
FDP   P2      O6      C6          118.24 3.000
FDP   O6P     P2      O5P         109.47 3.000
FDP   O6P     P2      O4P         109.38 3.000
FDP   O5P     P2      O4P         109.52 3.000
FDP   O6P     P2      O6          109.52 3.000
FDP   O5P     P2      O6          109.43 3.000
FDP   O4P     P2      O6          109.51 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
FDP Var_01         O4P     P2      O6      C6          -34.53  30.0 3
FDP Var_02         H61     C6      O6      P2          -50.20  30.0 1
#
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
FDP chir_01   C2      O2      C3      O5    negativ
FDP chir_02   C3      O3      C4      C2    negativ
FDP chir_03   C4      O4      C5      C3    positiv
FDP chir_04   C5      O5      C4      C6    negativ
