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global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
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
MBF MBF '2-DEOXY-2-FLUORO-BETA-D-MANNOSE ' non-polymer 23 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MBF
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
MBF F2 F F 0.000 0.000 0.000 0.000
MBF C2 C CH1 0.000 -0.910 -1.048 0.170
MBF H2 H H 0.000 -0.494 -1.969 -0.263
MBF C3 C CH1 0.000 -1.178 -1.260 1.663
MBF H3 H H 0.000 -1.808 -2.149 1.802
MBF O3 O OH1 0.000 0.062 -1.438 2.352
MBF HB H H 0.000 0.520 -2.211 1.995
MBF C4 C CH1 0.000 -1.902 -0.026 2.210
MBF H4 H H 0.000 -1.231 0.843 2.166
MBF O4 O OH1 0.000 -2.291 -0.260 3.564
MBF HC H H 0.000 -1.506 -0.437 4.099
MBF C5 C CH1 0.000 -3.143 0.243 1.357
MBF H5 H H 0.000 -3.800 -0.638 1.383
MBF C6 C CH2 0.000 -3.893 1.452 1.917
MBF H6C1 H H 0.000 -3.240 2.327 1.894
MBF H6C2 H H 0.000 -4.191 1.249 2.948
MBF O6 O OH1 0.000 -5.055 1.703 1.125
MBF H6 H H 0.000 -5.527 2.468 1.480
MBF O5 O O2 0.000 -2.757 0.506 0.012
MBF C1 C CH1 0.000 -2.226 -0.702 -0.529
MBF HA H H 0.000 -2.947 -1.518 -0.377
MBF O1 O OH1 0.000 -1.989 -0.532 -1.929
MBF H1 H H 0.000 -2.821 -0.319 -2.372
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
MBF F2 n/a C2 START
MBF C2 F2 C3 .
MBF H2 C2 . .
MBF C3 C2 C4 .
MBF H3 C3 . .
MBF O3 C3 HB .
MBF HB O3 . .
MBF C4 C3 C5 .
MBF H4 C4 . .
MBF O4 C4 HC .
MBF HC O4 . .
MBF C5 C4 O5 .
MBF H5 C5 . .
MBF C6 C5 O6 .
MBF H6C1 C6 . .
MBF H6C2 C6 . .
MBF O6 C6 H6 .
MBF H6 O6 . .
MBF O5 C5 C1 .
MBF C1 O5 O1 .
MBF HA C1 . .
MBF O1 C1 H1 .
MBF H1 O1 . END
MBF C1 C2 . ADD
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
MBF O1 C1 single 1.432 0.020
MBF H1 O1 single 0.967 0.020
MBF C1 C2 single 1.524 0.020
MBF C1 O5 single 1.426 0.020
MBF HA C1 single 1.099 0.020
MBF C2 F2 single 1.370 0.020
MBF C3 C2 single 1.524 0.020
MBF H2 C2 single 1.099 0.020
MBF O3 C3 single 1.432 0.020
MBF C4 C3 single 1.524 0.020
MBF H3 C3 single 1.099 0.020
MBF HB O3 single 0.967 0.020
MBF O4 C4 single 1.432 0.020
MBF C5 C4 single 1.524 0.020
MBF H4 C4 single 1.099 0.020
MBF HC O4 single 0.967 0.020
MBF O5 C5 single 1.426 0.020
MBF C6 C5 single 1.524 0.020
MBF H5 C5 single 1.099 0.020
MBF O6 C6 single 1.432 0.020
MBF H6C1 C6 single 1.092 0.020
MBF H6C2 C6 single 1.092 0.020
MBF H6 O6 single 0.967 0.020
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
MBF F2 C2 H2 109.500 3.000
MBF F2 C2 C3 109.500 3.000
MBF F2 C2 C1 109.500 3.000
MBF H2 C2 C3 108.340 3.000
MBF H2 C2 C1 108.340 3.000
MBF C3 C2 C1 111.000 3.000
MBF C2 C3 H3 108.340 3.000
MBF C2 C3 O3 109.470 3.000
MBF C2 C3 C4 111.000 3.000
MBF H3 C3 O3 109.470 3.000
MBF H3 C3 C4 108.340 3.000
MBF O3 C3 C4 109.470 3.000
MBF C3 O3 HB 109.470 3.000
MBF C3 C4 H4 108.340 3.000
MBF C3 C4 O4 109.470 3.000
MBF C3 C4 C5 111.000 3.000
MBF H4 C4 O4 109.470 3.000
MBF H4 C4 C5 108.340 3.000
MBF O4 C4 C5 109.470 3.000
MBF C4 O4 HC 109.470 3.000
MBF C4 C5 H5 108.340 3.000
MBF C4 C5 C6 111.000 3.000
MBF C4 C5 O5 109.470 3.000
MBF H5 C5 C6 108.340 3.000
MBF H5 C5 O5 109.470 3.000
MBF C6 C5 O5 109.470 3.000
MBF C5 C6 H6C1 109.470 3.000
MBF C5 C6 H6C2 109.470 3.000
MBF C5 C6 O6 109.470 3.000
MBF H6C1 C6 H6C2 107.900 3.000
MBF H6C1 C6 O6 109.470 3.000
MBF H6C2 C6 O6 109.470 3.000
MBF C6 O6 H6 109.470 3.000
MBF C5 O5 C1 111.800 3.000
MBF O5 C1 HA 109.470 3.000
MBF O5 C1 O1 109.470 3.000
MBF O5 C1 C2 109.470 3.000
MBF HA C1 O1 109.470 3.000
MBF HA C1 C2 108.340 3.000
MBF O1 C1 C2 109.470 3.000
MBF C1 O1 H1 109.470 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
MBF var_1 F2 C2 C3 C4 60.000 20.000 3
MBF var_2 C2 C3 O3 HB -59.977 20.000 1
MBF var_3 C2 C3 C4 C5 60.000 20.000 3
MBF var_4 C3 C4 O4 HC 59.888 20.000 1
MBF var_5 C3 C4 C5 O5 -60.000 20.000 3
MBF var_6 C4 C5 C6 O6 -179.824 20.000 3
MBF var_7 C5 C6 O6 H6 -179.926 20.000 1
MBF var_8 C4 C5 O5 C1 60.000 20.000 1
MBF var_9 C5 O5 C1 O1 180.000 20.000 1
MBF var_10 O5 C1 C2 F2 -60.000 20.000 3
MBF var_11 O5 C1 O1 H1 -60.048 20.000 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
MBF chir_01 C1 O1 C2 O5 negativ
MBF chir_02 C2 C1 F2 C3 negativ
MBF chir_03 C3 C2 O3 C4 negativ
MBF chir_04 C4 C3 O4 C5 positiv
MBF chir_05 C5 C4 O5 C6 positiv
# ------------------------------------------------------
|
