# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Oct 31 12:42:51 2019
#
#   Ligand name: 6-O-phosphono-alpha-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
P6P        P6P '6-O-phosphono-alpha-D-fructofuranose' ligand 27 16 .
2019-10-31 2019-10-31
;
CIF prepared directly in eLBOW
;
#
data_comp_P6P
#
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
P6P         P      P   P      0    .      -3.9667   -0.6127   -1.2460
P6P         C1     C   CH2    0    .       1.7513    2.0811    0.0340
P6P         O1     O   OH1    0    .       2.3444    2.5903   -1.1456
P6P         C2     C   CT     0    .       1.7258    0.5355   -0.0273
P6P         O2     O   OH1    0    .       3.0399    0.0197   -0.2698
P6P         C3     C   CH1    0    .       1.2517    0.0490    1.0881
P6P         O3     O   OH1    0    .       0.3714    0.9900    1.6998
P6P         C4     C   CH1    0    .       0.4077   -1.3374    0.6596
P6P         O4     O   OH1    0    .       1.3356   -2.4500    0.4766
P6P         C5     C   CH1    0    .      -0.1627   -1.0684   -0.4299
P6P         O5     O   O2     0    .       0.7648    0.0647   -1.1223
P6P         C6     C   CH2    0    .      -1.5716   -0.5140   -0.1721
P6P         O6     O   O2     0    .      -2.3248   -0.5817   -1.3578
P6P         O1P    O   OP    -1    .      -4.4183    0.3945   -0.2263
P6P         O2P    O   OP    -1    .      -4.5705   -0.2726   -2.5953
P6P         O3P    O   O      0    .      -4.4162   -1.9868   -0.8273
P6P         H1     H   HCH2   0    .       2.3260    2.3971    0.8911
P6P         H1A    H   HCH2   0    .       0.7382    2.4566    0.1199
P6P         HO1    H   HOH1   0    .       2.4820    3.5267   -1.0528
P6P         HO2    H   HOH1   0    .       3.2813    0.1771   -1.1807
P6P         H3     H   HCH1   0    .       2.0621   -0.2020    1.7564
P6P         HO3    H   HOH1   0    .       0.4851    0.9626    2.6422
P6P         H4     H   HCH1   0    .      -0.3387   -1.5792    1.4270
P6P         HO4    H   HOH1   0    .       1.1686   -3.1217    1.1467
P6P         H5     H   HCH1   0    .      -0.2069   -1.9393   -1.0485
P6P         H6     H   HCH2   0    .      -1.4994    0.5281    0.1553
P6P         H6A    H   HCH2   0    .      -2.0600   -1.1071    0.6049
#
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
P6P   O3P     P     deloc         1.505 0.020     1.505
P6P   O6      P     single        1.646 0.020     1.646
P6P   P       O1P   deloc         1.503 0.020     1.503
P6P   P       O2P   deloc         1.517 0.020     1.517
P6P   C2      C1    single        1.547 0.020     1.547
P6P   O1      C1    single        1.415 0.020     1.415
P6P   C1      H1    single        0.970 0.020     1.090
P6P   C1      H1A   single        0.970 0.020     1.090
P6P   O1      HO1   single        0.850 0.020     0.980
P6P   C3      C2    single        1.306 0.020     1.306
P6P   C2      O2    single        1.432 0.020     1.432
P6P   C2      O5    single        1.531 0.020     1.531
P6P   O2      HO2   single        0.850 0.020     0.980
P6P   C4      C3    single        1.679 0.020     1.679
P6P   O3      C3    single        1.426 0.020     1.426
P6P   C3      H3    single        0.970 0.020     1.090
P6P   O3      HO3   single        0.850 0.020     0.980
P6P   O4      C4    single        1.460 0.020     1.460
P6P   C4      C5    single        1.259 0.020     1.259
P6P   C4      H4    single        0.970 0.020     1.090
P6P   O4      HO4   single        0.850 0.020     0.980
P6P   C5      C6    single        1.536 0.020     1.536
P6P   C5      O5    single        1.620 0.020     1.620
P6P   C5      H5    single        0.970 0.020     1.090
P6P   C6      O6    single        1.406 0.020     1.406
P6P   C6      H6    single        0.970 0.020     1.090
P6P   C6      H6A   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
P6P   O3P     P       O2P         109.46 3.000
P6P   O2P     P       O1P         109.50 3.000
P6P   O3P     P       O1P         109.48 3.000
P6P   O2P     P       O6          109.42 3.000
P6P   O1P     P       O6          109.46 3.000
P6P   O3P     P       O6          109.51 3.000
P6P   H1A     C1      H1          109.47 3.000
P6P   H1A     C1      C2          109.50 3.000
P6P   H1      C1      C2          109.43 3.000
P6P   H1A     C1      O1          109.46 3.000
P6P   H1      C1      O1          109.48 3.000
P6P   C2      C1      O1          109.48 3.000
P6P   HO1     O1      C1          109.48 3.000
P6P   O5      C2      C3          105.57 3.000
P6P   O5      C2      O2          110.12 3.000
P6P   C3      C2      O2          110.08 3.000
P6P   O5      C2      C1          110.24 3.000
P6P   O2      C2      C1          110.57 3.000
P6P   C3      C2      C1          110.15 3.000
P6P   HO2     O2      C2          109.50 3.000
P6P   H3      C3      C4          110.08 3.000
P6P   H3      C3      O3          110.55 3.000
P6P   C4      C3      O3          110.12 3.000
P6P   H3      C3      C2          110.04 3.000
P6P   O3      C3      C2          110.15 3.000
P6P   C4      C3      C2          105.79 3.000
P6P   HO3     O3      C3          109.43 3.000
P6P   H4      C4      C5          110.13 3.000
P6P   H4      C4      O4          110.61 3.000
P6P   C5      C4      O4          110.02 3.000
P6P   H4      C4      C3          110.20 3.000
P6P   C5      C4      C3          105.80 3.000
P6P   O4      C4      C3          109.99 3.000
P6P   HO4     O4      C4          109.51 3.000
P6P   H5      C5      C6          110.69 3.000
P6P   H5      C5      O5          110.25 3.000
P6P   C6      C5      O5          110.15 3.000
P6P   H5      C5      C4          110.21 3.000
P6P   O5      C5      C4          105.07 3.000
P6P   C6      C5      C4          110.33 3.000
P6P   C5      O5      C2          105.60 3.000
P6P   H6A     C6      H6          109.49 3.000
P6P   H6A     C6      O6          109.51 3.000
P6P   H6      C6      O6          109.47 3.000
P6P   H6A     C6      C5          109.47 3.000
P6P   H6      C6      C5          109.47 3.000
P6P   O6      C6      C5          109.41 3.000
P6P   C6      O6      P           118.55 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
P6P Var_01         C5      C6      O6      P           156.68  30.0 1
P6P Var_02         O3P     P       O6      C6          -76.72  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
P6P chir_01   C2      C3      O2      O5    negativ
P6P chir_02   C3      O3      C4      C2    negativ
P6P chir_03   C4      O4      C5      C3    positiv
P6P chir_04   C5      O5      C4      C6    negativ
