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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
MFB MFB 'BETA-L-METHYL-FUCOSE ' pyranose 26 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MFB
#
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
MFB C1 C CH1 0.000 0.000 0.000 0.000
MFB H1 H H 0.000 -0.050 0.567 0.940
MFB O1 O O2 0.000 1.358 -0.371 -0.237
MFB CM C CH3 0.000 2.188 0.772 -0.372
MFB HM3 H H 0.000 3.053 0.514 -0.926
MFB HM2 H H 0.000 1.657 1.534 -0.879
MFB HM1 H H 0.000 2.472 1.115 0.588
MFB O5 O O2 0.000 -0.468 0.832 -1.060
MFB C5 C CH1 0.000 -1.812 1.288 -0.864
MFB H5 H H 0.000 -1.874 1.825 0.092
MFB C6 C CH3 0.000 -2.134 2.253 -1.999
MFB H63 H H 0.000 -1.510 2.044 -2.829
MFB H62 H H 0.000 -3.148 2.139 -2.283
MFB H61 H H 0.000 -1.969 3.248 -1.675
MFB C4 C CH1 0.000 -2.766 0.090 -0.828
MFB H4 H H 0.000 -3.789 0.443 -0.634
MFB C3 C CH1 0.000 -2.343 -0.877 0.277
MFB H3 H H 0.000 -2.496 -0.391 1.250
MFB O3 O OH1 0.000 -3.156 -2.046 0.215
MFB HO3 H H 0.000 -3.193 -2.363 -0.697
MFB C2 C CH1 0.000 -0.867 -1.254 0.140
MFB H2 H H 0.000 -0.732 -1.893 -0.744
MFB O2 O OH1 0.000 -0.474 -1.971 1.309
MFB HO2 H H 0.000 -1.259 -2.333 1.742
MFB O4 O OH1 0.000 -2.725 -0.575 -2.093
MFB HO4 H H 0.000 -1.798 -0.811 -2.245
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
MFB C1 n/a O5 START
MFB H1 C1 . .
MFB O1 C1 CM .
MFB CM O1 HM1 .
MFB HM3 CM . .
MFB HM2 CM . .
MFB HM1 CM . .
MFB O5 C1 . END
MFB C5 O5 C4 .
MFB H5 C5 . .
MFB C6 C5 H61 .
MFB H63 C6 . .
MFB H62 C6 . .
MFB H61 C6 . .
MFB C4 C5 O4 .
MFB H4 C4 . .
MFB C3 C4 C2 .
MFB H3 C3 . .
MFB O3 C3 HO3 .
MFB HO3 O3 . .
MFB C2 C3 O2 .
MFB H2 C2 . .
MFB O2 C2 HO2 .
MFB HO2 O2 . .
MFB O4 C4 . .
MFB HO4 O4 . .
MFB 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
MFB C1 C2 single 1.524 0.020
MFB O1 C1 single 1.426 0.020
MFB O5 C1 single 1.426 0.020
MFB H1 C1 single 1.099 0.020
MFB C2 C3 single 1.524 0.020
MFB O2 C2 single 1.432 0.020
MFB H2 C2 single 1.099 0.020
MFB C3 C4 single 1.524 0.020
MFB O3 C3 single 1.432 0.020
MFB H3 C3 single 1.099 0.020
MFB C4 C5 single 1.524 0.020
MFB O4 C4 single 1.432 0.020
MFB H4 C4 single 1.099 0.020
MFB C6 C5 single 1.524 0.020
MFB C5 O5 single 1.426 0.020
MFB H5 C5 single 1.099 0.020
MFB H61 C6 single 1.059 0.020
MFB H62 C6 single 1.059 0.020
MFB H63 C6 single 1.059 0.020
MFB CM O1 single 1.426 0.020
MFB HO2 O2 single 0.967 0.020
MFB HO3 O3 single 0.967 0.020
MFB HO4 O4 single 0.967 0.020
MFB HM1 CM single 1.059 0.020
MFB HM2 CM single 1.059 0.020
MFB HM3 CM single 1.059 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
MFB H1 C1 O1 109.470 3.000
MFB H1 C1 O5 109.470 3.000
MFB O1 C1 O5 109.470 3.000
MFB H1 C1 C2 108.340 3.000
MFB O1 C1 C2 109.470 3.000
MFB O5 C1 C2 109.470 3.000
MFB C1 O1 CM 111.800 3.000
MFB O1 CM HM3 109.470 3.000
MFB O1 CM HM2 109.470 3.000
MFB O1 CM HM1 109.470 3.000
MFB HM3 CM HM2 109.470 3.000
MFB HM3 CM HM1 109.470 3.000
MFB HM2 CM HM1 109.470 3.000
MFB C1 O5 C5 111.800 3.000
MFB O5 C5 H5 109.470 3.000
MFB O5 C5 C6 109.470 3.000
MFB O5 C5 C4 109.470 3.000
MFB H5 C5 C6 108.340 3.000
MFB H5 C5 C4 108.340 3.000
MFB C6 C5 C4 111.000 3.000
MFB C5 C6 H63 109.470 3.000
MFB C5 C6 H62 109.470 3.000
MFB C5 C6 H61 109.470 3.000
MFB H63 C6 H62 109.470 3.000
MFB H63 C6 H61 109.470 3.000
MFB H62 C6 H61 109.470 3.000
MFB C5 C4 H4 108.340 3.000
MFB C5 C4 C3 111.000 3.000
MFB C5 C4 O4 109.470 3.000
MFB H4 C4 C3 108.340 3.000
MFB H4 C4 O4 109.470 3.000
MFB C3 C4 O4 109.470 3.000
MFB C4 C3 H3 108.340 3.000
MFB C4 C3 O3 109.470 3.000
MFB C4 C3 C2 111.000 3.000
MFB H3 C3 O3 109.470 3.000
MFB H3 C3 C2 108.340 3.000
MFB O3 C3 C2 109.470 3.000
MFB C3 O3 HO3 109.470 3.000
MFB C3 C2 H2 108.340 3.000
MFB C3 C2 O2 109.470 3.000
MFB C3 C2 C1 111.000 3.000
MFB H2 C2 O2 109.470 3.000
MFB H2 C2 C1 108.340 3.000
MFB O2 C2 C1 109.470 3.000
MFB C2 O2 HO2 109.470 3.000
MFB C4 O4 HO4 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
MFB var_1 O5 C1 O1 CM 57.377 20.000 1
MFB var_2 C1 O1 CM HM1 83.423 20.000 1
MFB var_3 C1 O5 C5 C4 -60.000 20.000 1
MFB var_4 O5 C5 C6 H61 -96.010 20.000 3
MFB var_5 O5 C5 C4 O4 -60.000 20.000 3
MFB var_6 C5 C4 C3 C2 -60.000 20.000 3
MFB var_7 C4 C3 O3 HO3 48.156 20.000 1
MFB var_8 C4 C3 C2 O2 180.000 20.000 3
MFB var_9 C3 C2 C1 O5 -60.000 20.000 3
MFB var_10 C3 C2 O2 HO2 20.892 20.000 1
MFB var_1 C5 O5 C1 C2 60.000 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
MFB chir_01 C1 C2 O1 O5 negativ
MFB chir_02 C2 C1 C3 O2 positiv
MFB chir_03 C3 C2 C4 O3 negativ
MFB chir_04 C4 C3 C5 O4 negativ
MFB chir_05 C5 C4 C6 O5 positiv
# ------------------------------------------------------
|
