# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Oct 31 11:32:55 2019
#
#   Ligand name: 1,6-di-O-phosphono-alpha-D-fructofuranose
#   Random seed: 3628800
#   SMILES string: O[C@H]1[C@H](O)[C@](O)(CO[P](O)(O)=O)O[C@@H]1CO[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
AFP        AFP '1,6-di-O-phosphono-alpha-D-fructofuranose' saccharide 30 20 .
2019-10-31 2019-10-31
;
CIF prepared directly in eLBOW
;
#
data_comp_AFP
#
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
AFP         P1     P   P      0    .       3.3966    2.3835    0.6367
AFP         O1P    O   O      0    .       4.9032    2.4013    0.6478
AFP         O2P    O   OP    -1    .       2.8839    2.8455    1.9602
AFP         O3P    O   OP    -1    .       2.8905    3.3034   -0.4467
AFP         O1     O   O2     0    .       2.8696    0.8511    0.3470
AFP         C1     C   CH2    0    .       1.4559    0.6225    0.2268
AFP         C2     C   CT     0    .       1.2055   -0.7449   -0.5333
AFP         O2     O   OH1    0    .       2.4070   -1.2331   -1.0812
AFP         C3     C   CH1    0    .       0.5868   -1.8119    0.4541
AFP         O3     O   OH1    0    .       0.6710   -1.3679    1.7299
AFP         C4     C   CH1    0    .      -0.8593   -1.9483    0.0490
AFP         O4     O   OH1    0    .      -1.0777   -3.2602   -0.6594
AFP         C5     C   CH1    0    .      -1.0918   -0.9347   -0.7837
AFP         O5     O   O2     0    .       0.3319   -0.5874   -1.4605
AFP         C6     C   CH2    0    .      -1.6034    0.2482   -0.0229
AFP         O6     O   O2     0    .      -2.0652    1.2140   -0.9180
AFP         P6     P   P      0    .      -3.4769    1.9398   -0.6030
AFP         O4P    O   O      0    .      -3.5596    2.2554    0.8774
AFP         O5P    O   OP    -1    .      -3.5753    3.2234   -1.4003
AFP         O6P    O   OP    -1    .      -4.6099    1.0232   -0.9877
AFP         H11    H   HCH2   0    .       1.0072    0.5716    1.2284
AFP         H12    H   HCH2   0    .       1.0075    1.4291   -0.3257
AFP         HO2    H   HOH1   0    .       2.3102   -1.3325   -2.0105
AFP         H3     H   HCH1   0    .       1.0894   -2.7464    0.3484
AFP         HO3    H   HOH1   0    .       1.0962   -2.0071    2.2531
AFP         H4     H   HCH1   0    .      -1.5116   -1.8718    0.9325
AFP         HO4    H   HOH1   0    .      -1.6449   -3.8296   -0.1175
AFP         H5     H   HCH1   0    .      -1.8044   -1.2339   -1.5460
AFP         H61    H   HCH2   0    .      -2.4245   -0.0651    0.6288
AFP         H62    H   HCH2   0    .      -0.8079    0.6627    0.5764
#
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
AFP   P1      O1P   deloc         1.507 0.020     1.507
AFP   P1      O2P   deloc         1.493 0.020     1.493
AFP   P1      O3P   deloc         1.509 0.020     1.509
AFP   P1      O1    single        1.646 0.020     1.646
AFP   O1      C1    single        1.437 0.020     1.437
AFP   C1      C2    single        1.584 0.020     1.584
AFP   C1      H11   single        0.970 0.020     1.090
AFP   C1      H12   single        0.970 0.020     1.090
AFP   C2      O2    single        1.408 0.020     1.408
AFP   C2      C3    single        1.580 0.020     1.580
AFP   C2      O5    single        1.284 0.020     1.284
AFP   O2      HO2   single        0.850 0.020     0.980
AFP   C3      O3    single        1.354 0.020     1.354
AFP   C3      C4    single        1.508 0.020     1.508
AFP   C3      H3    single        0.970 0.020     1.090
AFP   O3      HO3   single        0.850 0.020     0.980
AFP   C4      O4    single        1.507 0.020     1.507
AFP   C4      C5    single        1.332 0.020     1.332
AFP   C4      H4    single        0.970 0.020     1.090
AFP   O4      HO4   single        0.850 0.020     0.980
AFP   C5      O5    single        1.614 0.020     1.614
AFP   C5      C6    single        1.497 0.020     1.497
AFP   C5      H5    single        0.970 0.020     1.090
AFP   C6      O6    single        1.395 0.020     1.395
AFP   C6      H61   single        0.970 0.020     1.090
AFP   C6      H62   single        0.970 0.020     1.090
AFP   O6      P6    single        1.618 0.020     1.618
AFP   P6      O4P   deloc         1.516 0.020     1.516
AFP   P6      O5P   deloc         1.514 0.020     1.514
AFP   P6      O6P   deloc         1.507 0.020     1.507
#
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
AFP   O1      P1      O3P         109.50 3.000
AFP   O1      P1      O2P         109.52 3.000
AFP   O3P     P1      O2P         109.44 3.000
AFP   O1      P1      O1P         109.41 3.000
AFP   O3P     P1      O1P         109.48 3.000
AFP   O2P     P1      O1P         109.47 3.000
AFP   C1      O1      P1          118.53 3.000
AFP   H12     C1      H11         109.44 3.000
AFP   H12     C1      C2          109.57 3.000
AFP   H11     C1      C2          109.44 3.000
AFP   H12     C1      O1          109.50 3.000
AFP   H11     C1      O1          109.44 3.000
AFP   C2      C1      O1          109.44 3.000
AFP   O5      C2      C3          105.53 3.000
AFP   O5      C2      O2          110.02 3.000
AFP   C3      C2      O2          110.07 3.000
AFP   O5      C2      C1          110.37 3.000
AFP   C3      C2      C1          110.18 3.000
AFP   O2      C2      C1          110.56 3.000
AFP   HO2     O2      C2          109.49 3.000
AFP   H3      C3      C4          110.25 3.000
AFP   H3      C3      O3          110.58 3.000
AFP   C4      C3      O3          110.03 3.000
AFP   H3      C3      C2          110.20 3.000
AFP   C4      C3      C2          105.59 3.000
AFP   O3      C3      C2          110.07 3.000
AFP   HO3     O3      C3          109.49 3.000
AFP   H4      C4      C5          110.21 3.000
AFP   H4      C4      O4          110.61 3.000
AFP   C5      C4      O4          110.07 3.000
AFP   H4      C4      C3          110.26 3.000
AFP   C5      C4      C3          105.45 3.000
AFP   O4      C4      C3          110.12 3.000
AFP   HO4     O4      C4          109.47 3.000
AFP   H5      C5      C6          110.51 3.000
AFP   H5      C5      O5          110.12 3.000
AFP   C6      C5      O5          110.16 3.000
AFP   H5      C5      C4          110.11 3.000
AFP   C6      C5      C4          110.07 3.000
AFP   O5      C5      C4          105.78 3.000
AFP   C5      O5      C2          105.72 3.000
AFP   H62     C6      H61         109.42 3.000
AFP   H62     C6      O6          109.54 3.000
AFP   H61     C6      O6          109.39 3.000
AFP   H62     C6      C5          109.51 3.000
AFP   H61     C6      C5          109.45 3.000
AFP   O6      C6      C5          109.52 3.000
AFP   P6      O6      C6          118.31 3.000
AFP   O6P     P6      O5P         109.41 3.000
AFP   O6P     P6      O4P         109.57 3.000
AFP   O5P     P6      O4P         109.52 3.000
AFP   O6P     P6      O6          109.47 3.000
AFP   O5P     P6      O6          109.53 3.000
AFP   O4P     P6      O6          109.33 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
AFP Var_01         C2      C1      O1      P1          160.19  30.0 3
AFP Var_02         O4P     P6      O6      C6           41.60  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
AFP chir_01   C2      O2      C3      O5    positiv
AFP chir_02   C3      O3      C4      C2    negativ
AFP chir_03   C4      O4      C5      C3    positiv
AFP chir_04   C5      O5      C4      C6    negativ
