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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
DEG DEG 'BUTYL ALPHA-D-MANNOPYRANOSIDE ' non-polymer 36 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DEG
#
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
DEG O6 O OH1 0.000 0.000 0.000 0.000
DEG H6 H H 0.000 0.956 -0.039 -0.140
DEG C6 C CH2 0.000 -0.671 -0.409 -1.192
DEG H6C1 H H 0.000 -0.378 -1.431 -1.441
DEG H6C2 H H 0.000 -0.394 0.258 -2.012
DEG C5 C CH1 0.000 -2.184 -0.350 -0.972
DEG H5 H H 0.000 -2.460 -1.020 -0.147
DEG C4 C CH1 0.000 -2.901 -0.793 -2.249
DEG H4 H H 0.000 -2.645 -0.110 -3.071
DEG O4 O OH1 0.000 -2.495 -2.121 -2.587
DEG HC H H 0.000 -2.949 -2.400 -3.394
DEG C3 C CH1 0.000 -4.413 -0.763 -2.009
DEG H3 H H 0.000 -4.684 -1.521 -1.261
DEG O3 O OH1 0.000 -5.098 -1.032 -3.234
DEG HB H H 0.000 -6.052 -1.013 -3.080
DEG O5 O O2 0.000 -2.564 0.987 -0.646
DEG C1 C CH1 0.000 -3.940 0.965 -0.274
DEG H1 H H 0.000 -4.229 1.951 0.114
DEG C2 C CH1 0.000 -4.799 0.626 -1.495
DEG H2 H H 0.000 -5.861 0.631 -1.210
DEG O2 O OH1 0.000 -4.576 1.595 -2.522
DEG HA H H 0.000 -4.820 2.472 -2.196
DEG O1 O O2 0.000 -4.144 -0.021 0.737
DEG "C1'" C CH2 0.000 -3.323 0.348 1.846
DEG "H1'1" H H 0.000 -3.617 1.337 2.203
DEG "H1'2" H H 0.000 -2.277 0.372 1.532
DEG "C2'" C CH2 0.000 -3.495 -0.674 2.972
DEG "H2'1" H H 0.000 -3.202 -1.662 2.613
DEG "H2'2" H H 0.000 -4.542 -0.697 3.284
DEG "C3'" C CH2 0.000 -2.615 -0.278 4.160
DEG "H3'1" H H 0.000 -2.909 0.712 4.516
DEG "H3'2" H H 0.000 -1.570 -0.255 3.845
DEG "C4'" C CH3 0.000 -2.788 -1.298 5.285
DEG "H4'3" H H 0.000 -3.802 -1.323 5.592
DEG "H4'2" H H 0.000 -2.502 -2.260 4.942
DEG "H4'1" H H 0.000 -2.179 -1.026 6.110
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
DEG O6 n/a C6 START
DEG H6 O6 . .
DEG C6 O6 C5 .
DEG H6C1 C6 . .
DEG H6C2 C6 . .
DEG C5 C6 O5 .
DEG H5 C5 . .
DEG C4 C5 C3 .
DEG H4 C4 . .
DEG O4 C4 HC .
DEG HC O4 . .
DEG C3 C4 O3 .
DEG H3 C3 . .
DEG O3 C3 HB .
DEG HB O3 . .
DEG O5 C5 C1 .
DEG C1 O5 O1 .
DEG H1 C1 . .
DEG C2 C1 O2 .
DEG H2 C2 . .
DEG O2 C2 HA .
DEG HA O2 . .
DEG O1 C1 "C1'" .
DEG "C1'" O1 "C2'" .
DEG "H1'1" "C1'" . .
DEG "H1'2" "C1'" . .
DEG "C2'" "C1'" "C3'" .
DEG "H2'1" "C2'" . .
DEG "H2'2" "C2'" . .
DEG "C3'" "C2'" "C4'" .
DEG "H3'1" "C3'" . .
DEG "H3'2" "C3'" . .
DEG "C4'" "C3'" "H4'1" .
DEG "H4'3" "C4'" . .
DEG "H4'2" "C4'" . .
DEG "H4'1" "C4'" . END
DEG C2 C3 . 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
DEG "C4'" "C3'" single 1.513 0.020
DEG "C3'" "C2'" single 1.524 0.020
DEG "H3'1" "C3'" single 1.092 0.020
DEG "H3'2" "C3'" single 1.092 0.020
DEG "H4'1" "C4'" single 1.059 0.020
DEG "H4'2" "C4'" single 1.059 0.020
DEG "H4'3" "C4'" single 1.059 0.020
DEG "C2'" "C1'" single 1.524 0.020
DEG "C1'" O1 single 1.426 0.020
DEG "H1'1" "C1'" single 1.092 0.020
DEG "H1'2" "C1'" single 1.092 0.020
DEG "H2'1" "C2'" single 1.092 0.020
DEG "H2'2" "C2'" single 1.092 0.020
DEG O2 C2 single 1.432 0.020
DEG C2 C3 single 1.524 0.020
DEG C2 C1 single 1.524 0.020
DEG H2 C2 single 1.099 0.020
DEG HA O2 single 0.967 0.020
DEG O3 C3 single 1.432 0.020
DEG C3 C4 single 1.524 0.020
DEG H3 C3 single 1.099 0.020
DEG HB O3 single 0.967 0.020
DEG O4 C4 single 1.432 0.020
DEG C4 C5 single 1.524 0.020
DEG H4 C4 single 1.099 0.020
DEG HC O4 single 0.967 0.020
DEG O5 C5 single 1.426 0.020
DEG C5 C6 single 1.524 0.020
DEG H5 C5 single 1.099 0.020
DEG C1 O5 single 1.426 0.020
DEG C6 O6 single 1.432 0.020
DEG H6C1 C6 single 1.092 0.020
DEG H6C2 C6 single 1.092 0.020
DEG H6 O6 single 0.967 0.020
DEG O1 C1 single 1.426 0.020
DEG H1 C1 single 1.099 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
DEG H6 O6 C6 109.470 3.000
DEG O6 C6 H6C1 109.470 3.000
DEG O6 C6 H6C2 109.470 3.000
DEG O6 C6 C5 109.470 3.000
DEG H6C1 C6 H6C2 107.900 3.000
DEG H6C1 C6 C5 109.470 3.000
DEG H6C2 C6 C5 109.470 3.000
DEG C6 C5 H5 108.340 3.000
DEG C6 C5 C4 111.000 3.000
DEG C6 C5 O5 109.470 3.000
DEG H5 C5 C4 108.340 3.000
DEG H5 C5 O5 109.470 3.000
DEG C4 C5 O5 109.470 3.000
DEG C5 C4 H4 108.340 3.000
DEG C5 C4 O4 109.470 3.000
DEG C5 C4 C3 111.000 3.000
DEG H4 C4 O4 109.470 3.000
DEG H4 C4 C3 108.340 3.000
DEG O4 C4 C3 109.470 3.000
DEG C4 O4 HC 109.470 3.000
DEG C4 C3 H3 108.340 3.000
DEG C4 C3 O3 109.470 3.000
DEG C4 C3 C2 111.000 3.000
DEG H3 C3 O3 109.470 3.000
DEG H3 C3 C2 108.340 3.000
DEG O3 C3 C2 109.470 3.000
DEG C3 O3 HB 109.470 3.000
DEG C5 O5 C1 111.800 3.000
DEG O5 C1 H1 109.470 3.000
DEG O5 C1 C2 109.470 3.000
DEG O5 C1 O1 109.470 3.000
DEG H1 C1 C2 108.340 3.000
DEG H1 C1 O1 109.470 3.000
DEG C2 C1 O1 109.470 3.000
DEG C1 C2 H2 108.340 3.000
DEG C1 C2 O2 109.470 3.000
DEG C1 C2 C3 111.000 3.000
DEG H2 C2 O2 109.470 3.000
DEG H2 C2 C3 108.340 3.000
DEG O2 C2 C3 109.470 3.000
DEG C2 O2 HA 109.470 3.000
DEG C1 O1 "C1'" 111.800 3.000
DEG O1 "C1'" "H1'1" 109.470 3.000
DEG O1 "C1'" "H1'2" 109.470 3.000
DEG O1 "C1'" "C2'" 109.470 3.000
DEG "H1'1" "C1'" "H1'2" 107.900 3.000
DEG "H1'1" "C1'" "C2'" 109.470 3.000
DEG "H1'2" "C1'" "C2'" 109.470 3.000
DEG "C1'" "C2'" "H2'1" 109.470 3.000
DEG "C1'" "C2'" "H2'2" 109.470 3.000
DEG "C1'" "C2'" "C3'" 111.000 3.000
DEG "H2'1" "C2'" "H2'2" 107.900 3.000
DEG "H2'1" "C2'" "C3'" 109.470 3.000
DEG "H2'2" "C2'" "C3'" 109.470 3.000
DEG "C2'" "C3'" "H3'1" 109.470 3.000
DEG "C2'" "C3'" "H3'2" 109.470 3.000
DEG "C2'" "C3'" "C4'" 111.000 3.000
DEG "H3'1" "C3'" "H3'2" 107.900 3.000
DEG "H3'1" "C3'" "C4'" 109.470 3.000
DEG "H3'2" "C3'" "C4'" 109.470 3.000
DEG "C3'" "C4'" "H4'3" 109.470 3.000
DEG "C3'" "C4'" "H4'2" 109.470 3.000
DEG "C3'" "C4'" "H4'1" 109.470 3.000
DEG "H4'3" "C4'" "H4'2" 109.470 3.000
DEG "H4'3" "C4'" "H4'1" 109.470 3.000
DEG "H4'2" "C4'" "H4'1" 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
DEG var_1 H6 O6 C6 C5 179.953 20.000 1
DEG var_2 O6 C6 C5 O5 59.946 20.000 3
DEG var_3 C6 C5 C4 C3 180.000 20.000 3
DEG var_4 C5 C4 O4 HC 179.992 20.000 1
DEG var_5 C5 C4 C3 O3 180.000 20.000 3
DEG var_6 C4 C3 O3 HB 179.955 20.000 1
DEG var_7 C6 C5 O5 C1 180.000 20.000 1
DEG var_8 C5 O5 C1 O1 60.000 20.000 1
DEG var_9 O5 C1 C2 O2 -60.000 20.000 3
DEG var_10 C1 C2 C3 C4 -60.000 20.000 3
DEG var_11 C1 C2 O2 HA -60.335 20.000 1
DEG var_12 O5 C1 O1 "C1'" 59.835 20.000 1
DEG var_13 C1 O1 "C1'" "C2'" -179.974 20.000 1
DEG var_14 O1 "C1'" "C2'" "C3'" 179.999 20.000 3
DEG var_15 "C1'" "C2'" "C3'" "C4'" 179.985 20.000 3
DEG var_16 "C2'" "C3'" "C4'" "H4'1" -179.977 20.000 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
DEG chir_01 C2 O2 C3 C1 negativ
DEG chir_02 C3 C2 O3 C4 negativ
DEG chir_03 C4 C3 O4 C5 positiv
DEG chir_04 C5 C4 O5 C6 positiv
DEG chir_05 C1 C2 O5 O1 positiv
# ------------------------------------------------------
|
