# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Oct 31 12:21:09 2019
#
#   Ligand name: 2-O-phosphono-alpha-D-glucopyranose
#   Random seed: 3628800
#   SMILES string: OC[C@H]1O[C@H](O)[C@H](O[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
ALX        ALX '2-O-phosphono-alpha-D-glucopyranose' d-saccharide 27 16 .
2019-10-31 2019-10-31
;
CIF prepared directly in eLBOW
;
#
data_comp_ALX
#
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
ALX         C1     C   CH1    0    .      -1.0850    0.3457   -0.9706
ALX         O1     O   OH1    0    .      -1.5267    0.1603   -2.1701
ALX         O2     O   O2     0    .       0.9323   -0.8120   -1.6326
ALX         C2     C   CH1    0    .       0.4611    0.3655   -0.9767
ALX         C3     C   CH1    0    .       1.0370    0.4115    0.3969
ALX         C5     C   CH1    0    .      -0.9300   -0.7576    1.2922
ALX         C6     C   CH2    0    .      -1.4617    0.4822    2.0068
ALX         OAN    O   OP    -1    .       2.2334   -2.0041   -3.5189
ALX         PAM    P   P      0    .       1.8430   -0.6404   -2.9997
ALX         OAO    O   O      0    .       3.0898    0.1525   -2.6786
ALX         OAP    O   OP    -1    .       1.0403    0.0877   -4.0511
ALX         O3     O   OH1    0    .       0.6709    1.6888    1.0179
ALX         C4     C   CH1    0    .       0.5480   -0.6860    1.2497
ALX         O4     O   OH1    0    .       1.0671   -1.9599    0.7232
ALX         O6     O   OH1    0    .      -2.8435    0.3507    2.2052
ALX         O5     O   O2     0    .      -1.5332   -0.8254   -0.0561
ALX         H1     H   HCH1   0    .      -1.4612    1.2831   -0.5756
ALX         H2     H   HOH1   0    .      -2.3820    0.5536   -2.2553
ALX         H3     H   HCH1   0    .       0.7970    1.2373   -1.5256
ALX         H4     H   HCH1   0    .       2.1158    0.3456    0.3263
ALX         H5     H   HCH1   0    .      -1.2200   -1.6398    1.8481
ALX         H6     H   HCH2   0    .      -1.2650    1.3625    1.4001
ALX         H7     H   HCH2   0    .      -0.9658    0.5867    2.9689
ALX         H10    H   HOH1   0    .       1.4537    2.1560    1.2614
ALX         H11    H   HCH1   0    .       0.9201   -0.5385    2.2571
ALX         H12    H   HOH1   0    .       1.5410   -2.4114    1.4031
ALX         H13    H   HOH1   0    .      -3.0763    0.7051    3.0539
#
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
ALX   C6      O6    single        1.402 0.020     1.402
ALX   C6      C5    single        1.527 0.020     1.527
ALX   C5      O5    single        1.479 0.020     1.479
ALX   C5      C4    single        1.480 0.020     1.480
ALX   O5      C1    single        1.552 0.020     1.552
ALX   O1      C1    single        1.292 0.020     1.292
ALX   O4      C4    single        1.473 0.020     1.473
ALX   C1      C2    single        1.546 0.020     1.546
ALX   C4      C3    single        1.473 0.020     1.473
ALX   C3      C2    single        1.490 0.020     1.490
ALX   C3      O3    single        1.467 0.020     1.467
ALX   C2      O2    single        1.428 0.020     1.428
ALX   O2      PAM   single        1.651 0.020     1.651
ALX   OAO     PAM   deloc         1.512 0.020     1.512
ALX   PAM     OAN   deloc         1.511 0.020     1.511
ALX   PAM     OAP   deloc         1.510 0.020     1.510
ALX   C1      H1    single        0.970 0.020     1.090
ALX   O1      H2    single        0.850 0.020     0.980
ALX   C2      H3    single        0.970 0.020     1.090
ALX   C3      H4    single        0.970 0.020     1.090
ALX   C5      H5    single        0.970 0.020     1.090
ALX   C6      H6    single        0.970 0.020     1.090
ALX   C6      H7    single        0.970 0.020     1.090
ALX   O3      H10   single        0.850 0.020     0.980
ALX   C4      H11   single        0.970 0.020     1.090
ALX   O4      H12   single        0.850 0.020     0.980
ALX   O6      H13   single        0.850 0.020     0.980
#
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
ALX   H1      C1      O5          109.72 3.000
ALX   H1      C1      C2          109.71 3.000
ALX   O5      C1      C2          107.50 3.000
ALX   H1      C1      O1          110.10 3.000
ALX   C2      C1      O1          109.88 3.000
ALX   O5      C1      O1          109.88 3.000
ALX   H2      O1      C1          109.47 3.000
ALX   PAM     O2      C2          118.46 3.000
ALX   H3      C2      C3          108.80 3.000
ALX   H3      C2      O2          109.18 3.000
ALX   C3      C2      O2          108.75 3.000
ALX   H3      C2      C1          108.80 3.000
ALX   O2      C2      C1          108.74 3.000
ALX   C3      C2      C1          112.53 3.000
ALX   H4      C3      C4          108.84 3.000
ALX   H4      C3      O3          109.23 3.000
ALX   C4      C3      O3          108.71 3.000
ALX   H4      C3      C2          108.84 3.000
ALX   O3      C3      C2          108.71 3.000
ALX   C4      C3      C2          112.47 3.000
ALX   H5      C5      O5          108.76 3.000
ALX   H5      C5      C4          108.77 3.000
ALX   O5      C5      C4          112.54 3.000
ALX   H5      C5      C6          109.16 3.000
ALX   C4      C5      C6          108.78 3.000
ALX   O5      C5      C6          108.79 3.000
ALX   H7      C6      H6          109.47 3.000
ALX   H7      C6      O6          109.47 3.000
ALX   H6      C6      O6          109.47 3.000
ALX   H7      C6      C5          109.47 3.000
ALX   H6      C6      C5          109.47 3.000
ALX   O6      C6      C5          109.47 3.000
ALX   OAP     PAM     OAO         109.47 3.000
ALX   OAP     PAM     OAN         109.47 3.000
ALX   OAO     PAM     OAN         109.47 3.000
ALX   OAP     PAM     O2          109.47 3.000
ALX   OAN     PAM     O2          109.47 3.000
ALX   OAO     PAM     O2          109.47 3.000
ALX   H10     O3      C3          109.47 3.000
ALX   H11     C4      O4          109.20 3.000
ALX   H11     C4      C5          108.82 3.000
ALX   O4      C4      C5          108.68 3.000
ALX   H11     C4      C3          108.82 3.000
ALX   O4      C4      C3          108.69 3.000
ALX   C5      C4      C3          112.58 3.000
ALX   H12     O4      C4          109.47 3.000
ALX   H13     O6      C6          109.47 3.000
ALX   C5      O5      C1          112.63 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
ALX Var_01         OAO     PAM     O2      C2           59.82  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
ALX chir_01   C1      O5      O1      C2    positiv
ALX chir_02   C2      O2      C3      C1    positiv
ALX chir_03   C3      O3      C2      C4    positiv
ALX chir_04   C5      O5      C4      C6    negativ
ALX chir_05   C4      O4      C5      C3    positiv
