# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Oct 31 11:56:55 2019
#
#   Ligand name: 1,6-di-O-phosphono-beta-D-glucopyranose
#   Random seed: 3628800
#   SMILES string: O[C@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[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
B16        B16 '1,6-di-O-phosphono-beta-D-glucopyranose' ligand 30 20 .
2019-10-31 2019-10-31
;
CIF prepared directly in eLBOW
;
#
data_comp_B16
#
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
B16         P      P   P      0    .      -4.3644   -0.8668   -0.6888
B16        P'      P   P      0    .       1.9868   -0.8224   -3.2545
B16         C1     C   CH1    0    .       1.4090   -0.0959   -0.8381
B16         O1     O   O2     0    .       1.8885    0.2965   -2.0483
B16         C2     C   CH1    0    .       2.0277    0.7785    0.2451
B16         O2     O   OH1    0    .       3.4429    0.5152    0.3033
B16         C3     C   CH1    0    .       1.4360    0.5141    1.5800
B16         O3     O   OH1    0    .       1.9574    1.4886    2.5257
B16         C4     C   CH1    0    .      -0.0581    0.6108    1.5613
B16         O4     O   OH1    0    .      -0.5637    0.1927    2.8312
B16         C5     C   CH1    0    .      -0.6773   -0.2656    0.4698
B16         O5     O   O2     0    .      -0.0898   -0.0001   -0.8541
B16         C6     C   CH2    0    .      -2.1489    0.0022    0.4096
B16         O6     O   O2     0    .      -2.7212   -0.7653   -0.6100
B16         O1P    O   OP    -1    .      -4.8952   -1.4474    0.6001
B16         O2P    O   OP    -1    .      -4.9445    0.5118   -0.8964
B16         O3P    O   O      0    .      -4.7589   -1.7578   -1.8423
B16         O1X    O   OP    -1    .       2.9054   -1.9426   -2.8283
B16         O2X    O   O      0    .       0.6120   -1.3791   -3.5379
B16         O3X    O   OP    -1    .       2.5330   -0.1707   -4.5023
B16         H1     H   HCH1   0    .       1.6920   -1.1277   -0.6593
B16         H2     H   HCH1   0    .       1.8676    1.8191   -0.0099
B16         HO2    H   HOH1   0    .       3.9168    1.2723   -0.0031
B16         H3     H   HCH1   0    .       1.7195   -0.4816    1.8990
B16         HO3    H   HOH1   0    .       2.4901    1.0487    3.1695
B16         H4     H   HCH1   0    .      -0.3407    1.6418    1.3857
B16         HO4    H   HOH1   0    .      -0.8873    0.9435    3.3039
B16         H5     H   HCH1   0    .      -0.5143   -1.3064    0.7225
B16         H6     H   HCH2   0    .      -2.6034   -0.2609    1.3588
B16         H6A    H   HCH2   0    .      -2.3169    1.0547    0.2077
#
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
B16   P       O6    single        1.648 0.020     1.648
B16   P       O1P   deloc         1.510 0.020     1.510
B16   P       O2P   deloc         1.510 0.020     1.510
B16   P       O3P   deloc         1.510 0.020     1.510
B16  P'       O1    single        1.648 0.020     1.648
B16  P'       O1X   deloc         1.510 0.020     1.510
B16  P'       O2X   deloc         1.510 0.020     1.510
B16  P'       O3X   deloc         1.510 0.020     1.510
B16   C1      O1    single        1.360 0.020     1.360
B16   C1      C2    single        1.523 0.020     1.523
B16   C1      O5    single        1.502 0.020     1.502
B16   C2      O2    single        1.441 0.020     1.441
B16   C2      C3    single        1.484 0.020     1.484
B16   C3      O3    single        1.455 0.020     1.455
B16   C3      C4    single        1.497 0.020     1.497
B16   C4      O4    single        1.429 0.020     1.429
B16   C4      C5    single        1.531 0.020     1.531
B16   C5      O5    single        1.473 0.020     1.473
B16   C5      C6    single        1.497 0.020     1.497
B16   C6      O6    single        1.399 0.020     1.399
B16   C1      H1    single        0.970 0.020     1.090
B16   C2      H2    single        0.970 0.020     1.090
B16   O2      HO2   single        0.850 0.020     0.980
B16   C3      H3    single        0.970 0.020     1.090
B16   O3      HO3   single        0.850 0.020     0.980
B16   C4      H4    single        0.970 0.020     1.090
B16   O4      HO4   single        0.850 0.020     0.980
B16   C5      H5    single        0.970 0.020     1.090
B16   C6      H6    single        0.970 0.020     1.090
B16   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
B16   O3P     P       O2P         109.47 3.000
B16   O3P     P       O1P         109.47 3.000
B16   O2P     P       O1P         109.47 3.000
B16   O3P     P       O6          109.47 3.000
B16   O2P     P       O6          109.47 3.000
B16   O1P     P       O6          109.47 3.000
B16   O3X    P'       O2X         109.47 3.000
B16   O3X    P'       O1X         109.47 3.000
B16   O2X    P'       O1X         109.47 3.000
B16   O3X    P'       O1          109.47 3.000
B16   O2X    P'       O1          109.47 3.000
B16   O1X    P'       O1          109.47 3.000
B16   H1      C1      O5          108.83 3.000
B16   H1      C1      C2          108.83 3.000
B16   O5      C1      C2          112.11 3.000
B16   H1      C1      O1          109.22 3.000
B16   O5      C1      O1          108.91 3.000
B16   C2      C1      O1          108.91 3.000
B16   C1      O1     P'           118.46 3.000
B16   H2      C2      C3          108.90 3.000
B16   H2      C2      O2          109.28 3.000
B16   C3      C2      O2          108.83 3.000
B16   H2      C2      C1          108.90 3.000
B16   C3      C2      C1          112.05 3.000
B16   O2      C2      C1          108.83 3.000
B16   HO2     O2      C2          109.47 3.000
B16   H3      C3      C4          108.92 3.000
B16   H3      C3      O3          109.30 3.000
B16   C4      C3      O3          108.82 3.000
B16   H3      C3      C2          108.92 3.000
B16   C4      C3      C2          112.03 3.000
B16   O3      C3      C2          108.82 3.000
B16   HO3     O3      C3          109.47 3.000
B16   H4      C4      C5          108.89 3.000
B16   H4      C4      O4          109.27 3.000
B16   C5      C4      O4          108.84 3.000
B16   H4      C4      C3          108.89 3.000
B16   C5      C4      C3          112.06 3.000
B16   O4      C4      C3          108.84 3.000
B16   HO4     O4      C4          109.47 3.000
B16   H5      C5      C6          109.22 3.000
B16   H5      C5      O5          108.84 3.000
B16   C6      C5      O5          108.90 3.000
B16   H5      C5      C4          108.84 3.000
B16   C6      C5      C4          108.90 3.000
B16   O5      C5      C4          112.11 3.000
B16   C5      O5      C1          112.15 3.000
B16   H6A     C6      H6          109.47 3.000
B16   H6A     C6      O6          109.47 3.000
B16   H6      C6      O6          109.47 3.000
B16   H6A     C6      C5          109.47 3.000
B16   H6      C6      C5          109.47 3.000
B16   O6      C6      C5          109.47 3.000
B16   C6      O6      P           118.46 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
B16 Var_01         C5      C6      O6      P           168.46  30.0 1
B16 Var_02         O1X    P'       O1      C1          -60.39  30.0 3
B16 Var_03         O1P     P       O6      C6          -59.05  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
B16 chir_01   C1      O1      C2      O5    negativ
B16 chir_02   C2      O2      C1      C3    negativ
B16 chir_03   C3      O3      C2      C4    positiv
B16 chir_04   C4      O4      C5      C3    positiv
B16 chir_05   C5      O5      C4      C6    negativ
