# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Oct 31 12:22:58 2019
#
#   Ligand name: 6-O-phosphono-beta-D-fructofuranose
#   Random seed: 3628800
#   SMILES string: OC[C@@]1(O)O[C@H](CO[P](O)(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
F6P        F6P '6-O-phosphono-beta-D-fructofuranose' saccharide 27 16 .
2019-10-31 2019-10-31
;
CIF prepared directly in eLBOW
;
#
data_comp_F6P
#
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
F6P         O1     O   OH1    0    .      -2.9370    0.6451   -2.1786
F6P         C1     C   CH2    0    .      -1.6187    1.1198   -2.1572
F6P         C2     C   CT     0    .      -1.1035    1.1253   -0.7211
F6P         O2     O   OH1    0    .      -1.7817    2.0636    0.0347
F6P         C3     C   CH1    0    .       0.1969    1.3781   -0.7040
F6P         O3     O   OH1    0    .       0.5507    2.0689    0.5115
F6P         C4     C   CH1    0    .       0.9300   -0.0745   -0.7547
F6P         O4     O   OH1    0    .       0.9893   -0.5430   -2.0897
F6P         C5     C   CH1    0    .       0.1548   -0.9082    0.0013
F6P         O5     O   O2     0    .      -1.2657   -0.3283   -0.0716
F6P         C6     C   CH2    0    .       0.6433   -0.9168    1.4393
F6P         O6     O   O2     0    .       1.2584   -2.1433    1.7158
F6P         P      P   P      0    .       1.3456   -2.6428    3.2863
F6P         O1P    O   O      0    .       2.0179   -3.9931    3.3484
F6P         O2P    O   OP    -1    .       2.1460   -1.6446    4.0882
F6P         O3P    O   OP    -1    .      -0.0480   -2.7473    3.8595
F6P         HO1    H   HOH1   0    .      -3.3218    0.8227   -3.0222
F6P         H11    H   HCH2   0    .      -1.5911    2.1284   -2.5549
F6P         H12    H   HCH2   0    .      -0.9922    0.4746   -2.7637
F6P         HO2    H   HOH1   0    .      -2.2956    2.6143   -0.5344
F6P         H3     H   HCH1   0    .       0.4744    1.9671   -1.5719
F6P         HO3    H   HOH1   0    .       1.1247    2.7890    0.3081
F6P         H4     H   HCH1   0    .       1.9242   -0.0049   -0.3318
F6P         HO4    H   HOH1   0    .       1.8690   -0.4518   -2.4160
F6P         H5     H   HCH1   0    .       0.1707   -1.9091   -0.4121
F6P         H61    H   HCH2   0    .       1.3578   -0.1134    1.5832
F6P         H62    H   HCH2   0    .      -0.1982   -0.7759    2.1075
#
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
F6P   O1      C1    single        1.401 0.020     1.401
F6P   O1      HO1   single        0.850 0.020     0.980
F6P   C1      C2    single        1.526 0.020     1.526
F6P   C1      H11   single        0.970 0.020     1.090
F6P   C1      H12   single        0.970 0.020     1.090
F6P   C2      O2    single        1.383 0.020     1.383
F6P   C2      C3    single        1.325 0.020     1.325
F6P   C2      O5    single        1.600 0.020     1.600
F6P   O2      HO2   single        0.850 0.020     0.980
F6P   C3      O3    single        1.442 0.020     1.442
F6P   C3      C4    single        1.628 0.020     1.628
F6P   C3      H3    single        0.970 0.020     1.090
F6P   O3      HO3   single        0.850 0.020     0.980
F6P   C4      O4    single        1.416 0.020     1.416
F6P   C4      C5    single        1.367 0.020     1.367
F6P   C4      H4    single        0.970 0.020     1.090
F6P   O4      HO4   single        0.850 0.020     0.980
F6P   C5      O5    single        1.536 0.020     1.536
F6P   C5      C6    single        1.519 0.020     1.519
F6P   C5      H5    single        0.970 0.020     1.090
F6P   C6      O6    single        1.400 0.020     1.400
F6P   C6      H61   single        0.970 0.020     1.090
F6P   C6      H62   single        0.970 0.020     1.090
F6P   O6      P     single        1.650 0.020     1.650
F6P   P       O1P   deloc         1.510 0.020     1.510
F6P   P       O2P   deloc         1.510 0.020     1.510
F6P   P       O3P   deloc         1.511 0.020     1.511
#
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
F6P   HO1     O1      C1          109.47 3.000
F6P   H12     C1      H11         109.47 3.000
F6P   H12     C1      C2          109.47 3.000
F6P   H11     C1      C2          109.47 3.000
F6P   H12     C1      O1          109.47 3.000
F6P   H11     C1      O1          109.47 3.000
F6P   C2      C1      O1          109.47 3.000
F6P   O5      C2      C3          105.52 3.000
F6P   O5      C2      O2          110.17 3.000
F6P   C3      C2      O2          110.17 3.000
F6P   O5      C2      C1          110.15 3.000
F6P   C3      C2      C1          110.14 3.000
F6P   O2      C2      C1          110.57 3.000
F6P   HO2     O2      C2          109.47 3.000
F6P   H3      C3      C4          110.14 3.000
F6P   H3      C3      O3          110.57 3.000
F6P   C4      C3      O3          110.07 3.000
F6P   H3      C3      C2          110.14 3.000
F6P   C4      C3      C2          105.74 3.000
F6P   O3      C3      C2          110.07 3.000
F6P   HO3     O3      C3          109.47 3.000
F6P   H4      C4      C5          110.13 3.000
F6P   H4      C4      O4          110.55 3.000
F6P   C5      C4      O4          110.09 3.000
F6P   H4      C4      C3          110.13 3.000
F6P   C5      C4      C3          105.76 3.000
F6P   O4      C4      C3          110.09 3.000
F6P   HO4     O4      C4          109.48 3.000
F6P   H5      C5      C6          110.57 3.000
F6P   H5      C5      O5          110.14 3.000
F6P   C6      C5      O5          110.16 3.000
F6P   H5      C5      C4          110.14 3.000
F6P   C6      C5      C4          110.17 3.000
F6P   O5      C5      C4          105.55 3.000
F6P   C5      O5      C2          105.57 3.000
F6P   H62     C6      H61         109.47 3.000
F6P   H62     C6      O6          109.47 3.000
F6P   H61     C6      O6          109.47 3.000
F6P   H62     C6      C5          109.47 3.000
F6P   H61     C6      C5          109.47 3.000
F6P   O6      C6      C5          109.48 3.000
F6P   P       O6      C6          118.45 3.000
F6P   O3P     P       O2P         109.47 3.000
F6P   O3P     P       O1P         109.47 3.000
F6P   O2P     P       O1P         109.47 3.000
F6P   O3P     P       O6          109.47 3.000
F6P   O2P     P       O6          109.47 3.000
F6P   O1P     P       O6          109.48 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
F6P Var_01         O1P     P       O6      C6          178.87  30.0 3
F6P Var_02         H61     C6      O6      P            83.36  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
F6P chir_01   C2      O2      C3      O5    negativ
F6P chir_02   C3      O3      C4      C2    negativ
F6P chir_03   C4      O4      C5      C3    positiv
F6P chir_04   C5      O5      C4      C6    negativ
