# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Oct 31 12:27:32 2019
#
#   Ligand name: 2-O-phosphono-beta-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
BNX        BNX '2-O-phosphono-beta-D-glucopyranose' d-saccharide 27 16 .
2019-10-31 2019-10-31
;
CIF prepared directly in eLBOW
;
#
data_comp_BNX
#
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
BNX         OAN    O   OP    -1    .      -0.7032    1.4213    4.8584
BNX         PAM    P   P      0    .      -0.6500    1.7395    3.3797
BNX         OAO    O   O      0    .       0.4171    2.8103    3.1252
BNX         OAP    O   OP    -1    .      -2.0143    2.2540    2.9212
BNX         O2     O   O2     0    .      -0.2645    0.3641    2.5344
BNX         C2     C   CH1    0    .      -0.0752    0.4603    1.1077
BNX         C3     C   CH1    0    .      -1.0089   -0.4986    0.4325
BNX         O3     O   OH1    0    .      -2.3921   -0.0831    0.7040
BNX         C4     C   CH1    0    .      -0.8095   -0.5480   -1.0089
BNX         O4     O   OH1    0    .      -1.6732   -1.6357   -1.5724
BNX         C5     C   CH1    0    .       0.5823   -0.8200   -1.3749
BNX         C6     C   CH2    0    .       0.7204   -0.7084   -2.9027
BNX         O6     O   OH1    0    .       2.0905   -0.8064   -3.2656
BNX         O5     O   O2     0    .       1.5450    0.1340   -0.7271
BNX         C1     C   CH1    0    .       1.4036    0.1706    0.7857
BNX         O1     O   OH1    0    .       2.1676    1.1304    1.2886
BNX         H3     H   HCH1   0    .      -0.3114    1.4684    0.7827
BNX         H4     H   HCH1   0    .      -0.8391   -1.5352    0.8625
BNX         H5     H   HOH1   0    .      -2.8779   -0.8151    1.0760
BNX         H6     H   HCH1   0    .      -1.1108    0.4196   -1.4480
BNX         H7     H   HOH1   0    .      -2.4165   -1.2409   -2.0552
BNX         H8     H   HCH1   0    .       0.8140   -1.7672   -1.0869
BNX         H9     H   HCH2   0    .       0.3187    0.2692   -3.2410
BNX         H10    H   HCH2   0    .       0.1507   -1.5280   -3.3846
BNX         H11    H   HOH1   0    .       2.1722   -0.7387   -4.1974
BNX         H12    H   HCH1   0    .       1.6927   -0.8109    1.2116
BNX         H13    H   HOH1   0    .       3.0721    0.8946    1.1947
#
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
BNX   C6      O6    single        1.421 0.020     1.421
BNX   C6      C5    single        1.538 0.020     1.538
BNX   C5      O5    single        1.502 0.020     1.502
BNX   C5      C4    single        1.465 0.020     1.465
BNX   O5      C1    single        1.520 0.020     1.520
BNX   C1      O1    single        1.326 0.020     1.326
BNX   C1      C2    single        1.541 0.020     1.541
BNX   O4      C4    single        1.499 0.020     1.499
BNX   C4      C3    single        1.456 0.020     1.456
BNX   C3      C2    single        1.499 0.020     1.499
BNX   C3      O3    single        1.470 0.020     1.470
BNX   C2      O2    single        1.442 0.020     1.442
BNX   O2      PAM   single        1.660 0.020     1.660
BNX   PAM     OAO   deloc         1.533 0.020     1.533
BNX   PAM     OAN   deloc         1.513 0.020     1.513
BNX   PAM     OAP   deloc         1.528 0.020     1.528
BNX   C2      H3    single        0.970 0.020     1.090
BNX   C3      H4    single        0.970 0.020     1.090
BNX   O3      H5    single        0.850 0.020     0.980
BNX   C4      H6    single        0.970 0.020     1.090
BNX   O4      H7    single        0.850 0.020     0.980
BNX   C5      H8    single        0.970 0.020     1.090
BNX   C6      H9    single        0.970 0.020     1.090
BNX   C6      H10   single        0.970 0.020     1.090
BNX   O6      H11   single        0.850 0.020     0.980
BNX   C1      H12   single        0.970 0.020     1.090
BNX   O1      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
BNX   O2      PAM     OAP         109.48 3.000
BNX   OAP     PAM     OAO         109.66 3.000
BNX   O2      PAM     OAO         109.43 3.000
BNX   OAP     PAM     OAN         109.42 3.000
BNX   OAO     PAM     OAN         109.48 3.000
BNX   O2      PAM     OAN         109.36 3.000
BNX   C2      O2      PAM         118.62 3.000
BNX   H3      C2      C1          108.72 3.000
BNX   H3      C2      C3          108.89 3.000
BNX   C1      C2      C3          112.54 3.000
BNX   H3      C2      O2          109.24 3.000
BNX   C3      C2      O2          108.73 3.000
BNX   C1      C2      O2          108.67 3.000
BNX   H4      C3      C4          108.88 3.000
BNX   H4      C3      O3          109.21 3.000
BNX   C4      C3      O3          108.75 3.000
BNX   H4      C3      C2          108.69 3.000
BNX   O3      C3      C2          108.80 3.000
BNX   C4      C3      C2          112.48 3.000
BNX   H5      O3      C3          109.53 3.000
BNX   H6      C4      C5          108.82 3.000
BNX   H6      C4      O4          109.21 3.000
BNX   C5      C4      O4          108.59 3.000
BNX   H6      C4      C3          109.05 3.000
BNX   O4      C4      C3          108.54 3.000
BNX   C5      C4      C3          112.57 3.000
BNX   H7      O4      C4          109.46 3.000
BNX   H8      C5      O5          108.87 3.000
BNX   H8      C5      C6          109.18 3.000
BNX   O5      C5      C6          108.95 3.000
BNX   H8      C5      C4          108.59 3.000
BNX   O5      C5      C4          112.54 3.000
BNX   C6      C5      C4          108.67 3.000
BNX   H10     C6      H9          109.44 3.000
BNX   H10     C6      O6          109.49 3.000
BNX   H9      C6      O6          109.39 3.000
BNX   H10     C6      C5          109.39 3.000
BNX   H9      C6      C5          109.53 3.000
BNX   O6      C6      C5          109.59 3.000
BNX   H11     O6      C6          109.44 3.000
BNX   C1      O5      C5          112.64 3.000
BNX   H12     C1      O1          110.18 3.000
BNX   H12     C1      O5          109.69 3.000
BNX   O1      C1      O5          109.96 3.000
BNX   H12     C1      C2          109.66 3.000
BNX   O1      C1      C2          109.73 3.000
BNX   O5      C1      C2          107.57 3.000
BNX   H13     O1      C1          109.59 3.000
#
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
BNX chir_01   C2      C1      C3      O2    negativ
BNX chir_02   C3      O3      C2      C4    positiv
BNX chir_03   C4      O4      C3      C5    negativ
BNX chir_04   C5      O5      C4      C6    negativ
BNX chir_05   C1      O5      O1      C2    negativ
