# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Oct 31 12:50:05 2019
#
#   Ligand name: 1-C-(hydroxymethyl)-6-O-phosphono-beta-D-altrofuranose
#   Random seed: 3628800
#   SMILES string: OC[C@@]1(O)O[C@H]([C@H](O)CO[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
S7P        S7P '1-C-(hydroxymethyl)-6-O-phosphono-beta-D-altrofuranose' d-saccharide 31 18 .
2019-10-31 2019-10-31
;
CIF prepared directly in eLBOW
;
#
data_comp_S7P
#
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
S7P         O1     O   OH1    0    .      -2.2623    0.6350   -3.2957
S7P         C2     C   CH2    0    .      -0.8785    0.6052   -3.3236
S7P         C3     C   CR5    0    .      -0.3145    0.5991   -1.8309
S7P         O4     O   OH1    0    .      -0.4511    1.8542   -1.2505
S7P         O5     O   O      0    .      -0.9450   -0.3003   -1.1089
S7P         C6     C   CR15   0    .       0.1231   -0.8537   -0.0857
S7P         C8     C   CH1    0    .       0.2400    0.0669    1.0897
S7P         O9     O   OH1    0    .       1.5586    0.1174    1.5036
S7P         C10    C   CH2    0    .      -0.6661   -0.4713    2.2762
S7P         O11    O   O2     0    .      -0.5010    0.3397    3.3950
S7P         P12    P   P      0    .      -1.1595   -0.1540    4.8260
S7P         O13    O   O      0    .      -2.6116   -0.4990    4.6180
S7P         O14    O   OP    -1    .      -0.4251   -1.3659    5.3241
S7P         O15    O   OP    -1    .      -1.0467    0.9516    5.8363
S7P         C16    C   CR15   0    .       1.2991   -0.8974   -0.7657
S7P         O17    O   OH1    0    .       1.4723   -2.2220   -1.3952
S7P         C18    C   CR15   0    .       1.1912    0.1647   -1.8215
S7P         O20    O   OH1    0    .       1.9916    1.2322   -1.5062
S7P         H1     H   HOH1   0    .      -2.6085    0.6067   -4.2152
S7P         H2     H   HCH2   0    .      -0.5484   -0.2887   -3.8370
S7P         H3     H   HCH2   0    .      -0.5043    1.4878   -3.8512
S7P         H4     H   HOH1   0    .      -1.0394    2.3470   -1.7322
S7P         H5     H   HCR5   0    .      -0.1529   -1.8406    0.2354
S7P         H6     H   HCH1   0    .      -0.0918    1.0709    0.8020
S7P         H7     H   HOH1   0    .       1.7096    0.9129    1.9598
S7P         H8     H   HCH2   0    .      -1.6876   -0.4587    1.9777
S7P         H9     H   HCH2   0    .      -0.3681   -1.5063    2.5259
S7P         H12    H   HCR5   0    .       2.1257   -0.6780   -0.0983
S7P         H13    H   HOH1   0    .       2.3472   -2.5175   -1.2601
S7P         H14    H   HCR5   0    .       1.4696   -0.2477   -2.7991
S7P         H15    H   HOH1   0    .       2.7343    1.3094   -2.1929
#
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
S7P   O13     P12   deloc         1.507 0.020     1.507
S7P   O14     P12   deloc         1.502 0.020     1.502
S7P   P12     O15   deloc         1.502 0.020     1.502
S7P   P12     O11   single        1.651 0.020     1.651
S7P   O11     C10   single        1.392 0.020     1.392
S7P   C10     C8    single        1.587 0.020     1.587
S7P   O9      C8    single        1.383 0.020     1.383
S7P   C8      C6    single        1.497 0.020     1.497
S7P   O5      C6    single        1.579 0.020     1.579
S7P   O5      C3    single        1.314 0.020     1.314
S7P   C6      C16   single        1.359 0.020     1.359
S7P   C2      C3    single        1.596 0.020     1.596
S7P   C2      O1    single        1.384 0.020     1.384
S7P   C3      O4    single        1.390 0.020     1.390
S7P   C3      C18   single        1.567 0.020     1.567
S7P   C16     O17   single        1.477 0.020     1.477
S7P   C16     C18   single        1.502 0.020     1.502
S7P   C18     O20   single        1.371 0.020     1.371
S7P   O1      H1    single        0.850 0.020     0.980
S7P   C2      H2    single        0.970 0.020     1.090
S7P   C2      H3    single        0.970 0.020     1.090
S7P   O4      H4    single        0.850 0.020     0.980
S7P   C6      H5    single        0.970 0.020     1.090
S7P   C8      H6    single        0.970 0.020     1.090
S7P   O9      H7    single        0.850 0.020     0.980
S7P   C10     H8    single        0.970 0.020     1.090
S7P   C10     H9    single        0.970 0.020     1.090
S7P   C16     H12   single        0.970 0.020     1.090
S7P   O17     H13   single        0.850 0.020     0.980
S7P   C18     H14   single        0.970 0.020     1.090
S7P   O20     H15   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
S7P   H1      O1      C2          109.43 3.000
S7P   H3      C2      H2          109.46 3.000
S7P   H3      C2      C3          109.47 3.000
S7P   H2      C2      C3          109.44 3.000
S7P   H3      C2      O1          109.52 3.000
S7P   H2      C2      O1          109.40 3.000
S7P   C3      C2      O1          109.55 3.000
S7P   C18     C3      O5          105.54 3.000
S7P   C18     C3      O4          110.02 3.000
S7P   O5      C3      O4          109.96 3.000
S7P   C18     C3      C2          110.26 3.000
S7P   O4      C3      C2          110.64 3.000
S7P   O5      C3      C2          110.30 3.000
S7P   H4      O4      C3          109.46 3.000
S7P   C6      O5      C3          105.74 3.000
S7P   H5      C6      C16         110.02 3.000
S7P   H5      C6      C8          110.51 3.000
S7P   C16     C6      C8          110.18 3.000
S7P   H5      C6      O5          109.99 3.000
S7P   C16     C6      O5          105.80 3.000
S7P   C8      C6      O5          110.24 3.000
S7P   H6      C8      C10         109.52 3.000
S7P   H6      C8      O9          109.49 3.000
S7P   C10     C8      O9          109.45 3.000
S7P   H6      C8      C6          109.49 3.000
S7P   O9      C8      C6          109.38 3.000
S7P   C10     C8      C6          109.50 3.000
S7P   H7      O9      C8          109.46 3.000
S7P   H9      C10     H8          109.46 3.000
S7P   H9      C10     O11         109.39 3.000
S7P   H8      C10     O11         109.41 3.000
S7P   H9      C10     C8          109.42 3.000
S7P   H8      C10     C8          109.53 3.000
S7P   O11     C10     C8          109.62 3.000
S7P   P12     O11     C10         118.38 3.000
S7P   O15     P12     O14         109.52 3.000
S7P   O15     P12     O13         109.50 3.000
S7P   O14     P12     O13         109.40 3.000
S7P   O15     P12     O11         109.45 3.000
S7P   O14     P12     O11         109.49 3.000
S7P   O13     P12     O11         109.46 3.000
S7P   H12     C16     C18         110.14 3.000
S7P   H12     C16     O17         110.75 3.000
S7P   C18     C16     O17         110.07 3.000
S7P   H12     C16     C6          110.18 3.000
S7P   C18     C16     C6          105.48 3.000
S7P   O17     C16     C6          110.10 3.000
S7P   H13     O17     C16         109.40 3.000
S7P   H14     C18     O20         110.46 3.000
S7P   H14     C18     C16         110.03 3.000
S7P   O20     C18     C16         110.31 3.000
S7P   H14     C18     C3          110.04 3.000
S7P   O20     C18     C3          110.28 3.000
S7P   C16     C18     C3          105.62 3.000
S7P   H15     O20     C18         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
S7P Var_01         O13     P12     O11     C10         -51.44  30.0 3
S7P Var_02         H8      C10     O11     P12          69.24  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
S7P chir_01   C3      O5      O4      C18   negativ
S7P chir_02   C6      O5      C16     C8    negativ
S7P chir_03   C8      O9      C6      C10   negativ
S7P chir_04   C16     O17     C6      C18   positiv
S7P chir_05   C18     O20     C16     C3    negativ
