# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Oct 31 10:56:49 2019
#
#   Ligand name: 2-O-phosphono-alpha-L-arabinopyranose
#   Random seed: 3628800
#   SMILES string: O[C@H]1CO[C@@H](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
LAO        LAO '2-O-phosphono-alpha-L-arabinopyranose' saccharide 23 14 .
2019-10-31 2019-10-31
;
CIF prepared directly in eLBOW
;
#
data_comp_LAO
#
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
LAO         OP2    O   OP    -1    .      -2.7874   -2.2571    1.2814
LAO         P      P   P      0    .      -1.9154   -1.3682    2.1498
LAO         OP1    O   O      0    .      -2.6978   -0.9276    3.3635
LAO         OP3    O   OP    -1    .      -0.6849   -2.1448    2.5945
LAO         O2     O   O2     0    .      -1.4395   -0.0217    1.2723
LAO         C2     C   CH1    0    .      -0.4755   -0.1931    0.2406
LAO         C3     C   CH1    0    .       0.7110    0.6583    0.5421
LAO         O3     O   OH1    0    .       1.3339    0.1788    1.7922
LAO         C4     C   CH1    0    .       1.7049    0.6207   -0.5180
LAO         O4     O   OH1    0    .       2.2906   -0.7382   -0.5752
LAO         C5     C   CH2    0    .       1.1254    0.9538   -1.8625
LAO         O5     O   O2     0    .      -0.0544    0.1080   -2.2018
LAO         C1     C   CH1    0    .      -1.1402    0.1663   -1.1409
LAO         O1     O   OH1    0    .      -2.0721   -0.6882   -1.4163
LAO         H3     H   HCH1   0    .      -0.1620   -1.2302    0.2171
LAO         H4     H   HCH1   0    .       0.3805    1.6887    0.6773
LAO         H5     H   HOH1   0    .       1.6497    0.9138    2.2872
LAO         H6     H   HCH1   0    .       2.4819    1.3321   -0.2895
LAO         H7     H   HOH1   0    .       3.2116   -0.6744   -0.7469
LAO         H8     H   HCH2   0    .       1.8946    0.8046   -2.6240
LAO         H9     H   HCH2   0    .       0.8233    1.9860   -1.8639
LAO         H10    H   HCH1   0    .      -1.5575    1.1758   -1.0977
LAO         H11    H   HOH1   0    .      -2.6205   -0.3433   -2.0813
#
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
LAO   C5      O5    single        1.491 0.020     1.491
LAO   C5      C4    single        1.501 0.020     1.501
LAO   O5      C1    single        1.519 0.020     1.519
LAO   O1      C1    single        1.294 0.020     1.294
LAO   C1      C2    single        1.575 0.020     1.575
LAO   C4      O4    single        1.481 0.020     1.481
LAO   C4      C3    single        1.454 0.020     1.454
LAO   C3      C2    single        1.491 0.020     1.491
LAO   C3      O3    single        1.477 0.020     1.477
LAO   C2      O2    single        1.422 0.020     1.422
LAO   O2      P     single        1.676 0.020     1.676
LAO   P       OP1   deloc         1.510 0.020     1.510
LAO   P       OP3   deloc         1.521 0.020     1.521
LAO   P       OP2   deloc         1.518 0.020     1.518
LAO   C2      H3    single        0.970 0.020     1.090
LAO   C3      H4    single        0.970 0.020     1.090
LAO   O3      H5    single        0.850 0.020     0.980
LAO   C4      H6    single        0.970 0.020     1.090
LAO   O4      H7    single        0.850 0.020     0.980
LAO   C5      H8    single        0.970 0.020     1.090
LAO   C5      H9    single        0.970 0.020     1.090
LAO   C1      H10   single        0.970 0.020     1.090
LAO   O1      H11   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
LAO   O2      P       OP3         109.47 3.000
LAO   OP3     P       OP1         109.45 3.000
LAO   O2      P       OP1         109.48 3.000
LAO   OP3     P       OP2         109.45 3.000
LAO   OP1     P       OP2         109.45 3.000
LAO   O2      P       OP2         109.51 3.000
LAO   C2      O2      P           118.38 3.000
LAO   H3      C2      C1          108.75 3.000
LAO   H3      C2      C3          108.69 3.000
LAO   C1      C2      C3          112.52 3.000
LAO   H3      C2      O2          109.10 3.000
LAO   C3      C2      O2          108.90 3.000
LAO   C1      C2      O2          108.83 3.000
LAO   H4      C3      C4          108.79 3.000
LAO   H4      C3      O3          109.25 3.000
LAO   C4      C3      O3          108.70 3.000
LAO   H4      C3      C2          108.87 3.000
LAO   O3      C3      C2          108.75 3.000
LAO   C4      C3      C2          112.45 3.000
LAO   H5      O3      C3          109.47 3.000
LAO   H6      C4      C5          108.76 3.000
LAO   H6      C4      O4          109.19 3.000
LAO   C5      C4      O4          108.76 3.000
LAO   H6      C4      C3          108.73 3.000
LAO   O4      C4      C3          108.80 3.000
LAO   C5      C4      C3          112.55 3.000
LAO   H7      O4      C4          109.43 3.000
LAO   H9      C5      H8          109.14 3.000
LAO   H9      C5      O5          108.78 3.000
LAO   H8      C5      O5          108.72 3.000
LAO   H9      C5      C4          108.82 3.000
LAO   H8      C5      C4          108.79 3.000
LAO   O5      C5      C4          112.54 3.000
LAO   C1      O5      C5          112.63 3.000
LAO   H10     C1      O1          110.08 3.000
LAO   H10     C1      O5          109.63 3.000
LAO   O1      C1      O5          109.92 3.000
LAO   H10     C1      C2          109.71 3.000
LAO   O1      C1      C2          109.88 3.000
LAO   O5      C1      C2          107.59 3.000
LAO   H11     O1      C1          109.42 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
LAO Var_01         H8      C5      O5      C1          175.63  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
LAO chir_01   C2      C1      C3      O2    negativ
LAO chir_02   C3      O3      C2      C4    positiv
LAO chir_03   C4      O4      C3      C5    positiv
LAO chir_04   C1      O5      O1      C2    negativ
