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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
MUC MUC '[(2S)-5-oxo-2,5-dihydrofuran-2-yl]ac' non-polymer 15 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MUC
#
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
MUC O6 O O -0.500 0.000 0.000 0.000
MUC C6 C C 0.000 -1.096 -0.561 0.222
MUC C5 C C1 0.000 -1.304 -2.011 0.269
MUC H5 H H 0.000 -0.539 -2.753 0.117
MUC O3 O O2 -0.500 -2.176 0.033 0.437
MUC C3 C CH1 0.000 -3.282 -0.935 0.662
MUC H3 H H 0.000 -3.702 -0.818 1.671
MUC C4 C C1 0.000 -2.584 -2.268 0.527
MUC H4 H H 0.000 -3.036 -3.241 0.622
MUC C2 C CH2 0.000 -4.378 -0.803 -0.399
MUC H2 H H 0.000 -5.058 -1.654 -0.326
MUC H2A H H 0.000 -3.922 -0.786 -1.391
MUC C1 C C 0.000 -5.143 0.475 -0.173
MUC O1 O OC -0.500 -6.089 0.779 -0.933
MUC O2 O OC -0.500 -4.836 1.229 0.777
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
MUC O6 n/a C6 START
MUC C6 O6 O3 .
MUC C5 C6 H5 .
MUC H5 C5 . .
MUC O3 C6 C3 .
MUC C3 O3 C2 .
MUC H3 C3 . .
MUC C4 C3 H4 .
MUC H4 C4 . .
MUC C2 C3 C1 .
MUC H2 C2 . .
MUC H2A C2 . .
MUC C1 C2 O2 .
MUC O1 C1 . .
MUC O2 C1 . END
MUC C4 C5 . 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
MUC O1 C1 deloc 1.250 0.020
MUC O2 C1 deloc 1.250 0.020
MUC C1 C2 single 1.510 0.020
MUC C4 C5 double 1.330 0.020
MUC C4 C3 single 1.510 0.020
MUC C5 C6 single 1.475 0.020
MUC C6 O6 deloc 1.220 0.020
MUC O3 C6 deloc 1.454 0.020
MUC C3 O3 single 1.426 0.020
MUC C2 C3 single 1.524 0.020
MUC H4 C4 single 1.077 0.020
MUC H5 C5 single 1.077 0.020
MUC H3 C3 single 1.099 0.020
MUC H2 C2 single 1.092 0.020
MUC H2A C2 single 1.092 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
MUC O6 C6 C5 120.500 3.000
MUC O6 C6 O3 119.000 3.000
MUC C5 C6 O3 120.000 3.000
MUC C6 C5 H5 120.000 3.000
MUC C6 C5 C4 120.000 3.000
MUC H5 C5 C4 120.000 3.000
MUC C6 O3 C3 111.800 3.000
MUC O3 C3 H3 109.470 3.000
MUC O3 C3 C4 109.500 3.000
MUC O3 C3 C2 109.470 3.000
MUC H3 C3 C4 108.810 3.000
MUC H3 C3 C2 108.340 3.000
MUC C4 C3 C2 109.470 3.000
MUC C3 C4 H4 120.000 3.000
MUC C3 C4 C5 120.000 3.000
MUC H4 C4 C5 120.000 3.000
MUC C3 C2 H2 109.470 3.000
MUC C3 C2 H2A 109.470 3.000
MUC C3 C2 C1 109.470 3.000
MUC H2 C2 H2A 107.900 3.000
MUC H2 C2 C1 109.470 3.000
MUC H2A C2 C1 109.470 3.000
MUC C2 C1 O1 118.500 3.000
MUC C2 C1 O2 118.500 3.000
MUC O1 C1 O2 123.000 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
MUC var_1 O6 C6 C5 C4 180.000 20.000 1
MUC var_2 O6 C6 O3 C3 180.000 20.000 1
MUC var_3 C6 O3 C3 C2 -120.000 20.000 1
MUC var_4 O3 C3 C4 C5 0.000 20.000 1
MUC var_5 C3 C4 C5 C6 0.000 20.000 1
MUC var_6 O3 C3 C2 C1 -71.681 20.000 3
MUC var_7 C3 C2 C1 O2 -0.256 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
MUC chir_01 C3 C4 O3 C2 negativ
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
MUC plan-1 C1 0.020
MUC plan-1 O1 0.020
MUC plan-1 O2 0.020
MUC plan-1 C2 0.020
MUC plan-2 C4 0.020
MUC plan-2 C5 0.020
MUC plan-2 C3 0.020
MUC plan-2 H4 0.020
MUC plan-2 H5 0.020
MUC plan-3 C5 0.020
MUC plan-3 C4 0.020
MUC plan-3 C6 0.020
MUC plan-3 H5 0.020
MUC plan-3 H4 0.020
MUC plan-4 C6 0.020
MUC plan-4 C5 0.020
MUC plan-4 O6 0.020
MUC plan-4 O3 0.020
MUC plan-4 H5 0.020
# ------------------------------------------------------
|
