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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
MZP MZP '4-CARBAMOYL-1-BETA-D-RIBOFURANOSYL-I' non-polymer 34 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MZP
#
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
MZP O5 O O -1.000 0.000 0.000 0.000
MZP C5 C CR5 0.000 -0.887 0.861 0.553
MZP C4 C CR5 0.000 -0.593 2.031 1.230
MZP C6 C C 0.000 0.744 2.579 1.480
MZP N6 N NH2 0.000 0.883 3.739 2.153
MZP HN62 H H 0.000 0.066 4.236 2.488
MZP HN61 H H 0.000 1.804 4.121 2.328
MZP O6 O O 0.000 1.729 1.986 1.081
MZP N3 N NR15 1.000 -1.776 2.583 1.615
MZP HN3 H H 0.000 -1.883 3.473 2.142
MZP C2 C CR15 0.000 -2.751 1.820 1.219
MZP HC2 H H 0.000 -3.804 2.012 1.388
MZP N1 N NR5 0.000 -2.244 0.741 0.559
MZP "C1'" C CH1 0.000 -3.019 -0.349 -0.039
MZP "H1'C" H H 0.000 -2.539 -0.695 -0.966
MZP "O4'" O O2 0.000 -4.371 0.082 -0.304
MZP "C2'" C CH1 0.000 -3.163 -1.518 0.960
MZP "H2'C" H H 0.000 -3.058 -1.156 1.993
MZP "O2'" O OH1 0.000 -2.201 -2.540 0.689
MZP "H2'O" H H 0.000 -2.348 -3.287 1.286
MZP "C3'" C CH1 0.000 -4.597 -2.045 0.715
MZP "H3'C" H H 0.000 -5.205 -1.945 1.625
MZP "O3'" O OH1 0.000 -4.564 -3.406 0.282
MZP "H3'O" H H 0.000 -4.219 -3.962 0.994
MZP "C4'" C CH1 0.000 -5.145 -1.133 -0.405
MZP "H4'C" H H 0.000 -4.994 -1.602 -1.387
MZP "C5'" C CH2 0.000 -6.629 -0.839 -0.178
MZP "H5'1" H H 0.000 -6.754 -0.308 0.768
MZP "H5'2" H H 0.000 -7.184 -1.779 -0.142
MZP "O5'" O O2 0.000 -7.124 -0.032 -1.248
MZP P P P 0.000 -8.682 0.236 -0.945
MZP O1P O OP -0.666 -9.396 -1.085 -0.761
MZP O2P O OP -0.666 -8.817 1.062 0.315
MZP O3P O OP -0.666 -9.301 0.984 -2.106
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
MZP O5 n/a C5 START
MZP C5 O5 N1 .
MZP C4 C5 N3 .
MZP C6 C4 O6 .
MZP N6 C6 HN61 .
MZP HN62 N6 . .
MZP HN61 N6 . .
MZP O6 C6 . .
MZP N3 C4 C2 .
MZP HN3 N3 . .
MZP C2 N3 HC2 .
MZP HC2 C2 . .
MZP N1 C5 "C1'" .
MZP "C1'" N1 "C2'" .
MZP "H1'C" "C1'" . .
MZP "O4'" "C1'" . .
MZP "C2'" "C1'" "C3'" .
MZP "H2'C" "C2'" . .
MZP "O2'" "C2'" "H2'O" .
MZP "H2'O" "O2'" . .
MZP "C3'" "C2'" "C4'" .
MZP "H3'C" "C3'" . .
MZP "O3'" "C3'" "H3'O" .
MZP "H3'O" "O3'" . .
MZP "C4'" "C3'" "C5'" .
MZP "H4'C" "C4'" . .
MZP "C5'" "C4'" "O5'" .
MZP "H5'1" "C5'" . .
MZP "H5'2" "C5'" . .
MZP "O5'" "C5'" P .
MZP P "O5'" O3P .
MZP O1P P . .
MZP O2P P . .
MZP O3P P . END
MZP "C4'" "O4'" . ADD
MZP N1 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
MZP O1P P deloc 1.510 0.020
MZP O2P P deloc 1.510 0.020
MZP O3P P deloc 1.510 0.020
MZP P "O5'" single 1.610 0.020
MZP "O5'" "C5'" single 1.426 0.020
MZP "C5'" "C4'" single 1.524 0.020
MZP "H5'1" "C5'" single 1.092 0.020
MZP "H5'2" "C5'" single 1.092 0.020
MZP "C4'" "O4'" single 1.426 0.020
MZP "C4'" "C3'" single 1.524 0.020
MZP "H4'C" "C4'" single 1.099 0.020
MZP "O4'" "C1'" single 1.426 0.020
MZP "O3'" "C3'" single 1.432 0.020
MZP "C3'" "C2'" single 1.524 0.020
MZP "H3'C" "C3'" single 1.099 0.020
MZP "H3'O" "O3'" single 0.967 0.020
MZP "O2'" "C2'" single 1.432 0.020
MZP "C2'" "C1'" single 1.524 0.020
MZP "H2'C" "C2'" single 1.099 0.020
MZP "H2'O" "O2'" single 0.967 0.020
MZP "C1'" N1 single 1.485 0.020
MZP "H1'C" "C1'" single 1.099 0.020
MZP N1 C2 single 1.337 0.020
MZP N1 C5 single 1.337 0.020
MZP C2 N3 double 1.350 0.020
MZP HC2 C2 single 1.083 0.020
MZP N3 C4 single 1.340 0.020
MZP HN3 N3 single 1.040 0.020
MZP C6 C4 single 1.490 0.020
MZP C4 C5 double 1.490 0.020
MZP O6 C6 double 1.220 0.020
MZP N6 C6 single 1.332 0.020
MZP C5 O5 single 1.285 0.020
MZP HN61 N6 single 1.010 0.020
MZP HN62 N6 single 1.010 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
MZP O5 C5 C4 108.000 3.000
MZP O5 C5 N1 108.000 3.000
MZP C4 C5 N1 108.000 3.000
MZP C5 C4 C6 117.000 3.000
MZP C5 C4 N3 108.000 3.000
MZP C6 C4 N3 126.000 3.000
MZP C4 C6 N6 120.000 3.000
MZP C4 C6 O6 120.500 3.000
MZP N6 C6 O6 123.000 3.000
MZP C6 N6 HN62 120.000 3.000
MZP C6 N6 HN61 120.000 3.000
MZP HN62 N6 HN61 120.000 3.000
MZP C4 N3 HN3 126.000 3.000
MZP C4 N3 C2 108.000 3.000
MZP HN3 N3 C2 126.000 3.000
MZP N3 C2 HC2 126.000 3.000
MZP N3 C2 N1 108.000 3.000
MZP HC2 C2 N1 126.000 3.000
MZP C5 N1 "C1'" 126.000 3.000
MZP C5 N1 C2 108.000 3.000
MZP "C1'" N1 C2 126.000 3.000
MZP N1 "C1'" "H1'C" 109.470 3.000
MZP N1 "C1'" "O4'" 109.470 3.000
MZP N1 "C1'" "C2'" 109.470 3.000
MZP "H1'C" "C1'" "O4'" 109.470 3.000
MZP "H1'C" "C1'" "C2'" 108.340 3.000
MZP "O4'" "C1'" "C2'" 109.470 3.000
MZP "C1'" "O4'" "C4'" 111.800 3.000
MZP "C1'" "C2'" "H2'C" 108.340 3.000
MZP "C1'" "C2'" "O2'" 109.470 3.000
MZP "C1'" "C2'" "C3'" 111.000 3.000
MZP "H2'C" "C2'" "O2'" 109.470 3.000
MZP "H2'C" "C2'" "C3'" 108.340 3.000
MZP "O2'" "C2'" "C3'" 109.470 3.000
MZP "C2'" "O2'" "H2'O" 109.470 3.000
MZP "C2'" "C3'" "H3'C" 108.340 3.000
MZP "C2'" "C3'" "O3'" 109.470 3.000
MZP "C2'" "C3'" "C4'" 111.000 3.000
MZP "H3'C" "C3'" "O3'" 109.470 3.000
MZP "H3'C" "C3'" "C4'" 108.340 3.000
MZP "O3'" "C3'" "C4'" 109.470 3.000
MZP "C3'" "O3'" "H3'O" 109.470 3.000
MZP "C3'" "C4'" "H4'C" 108.340 3.000
MZP "C3'" "C4'" "C5'" 111.000 3.000
MZP "C3'" "C4'" "O4'" 109.470 3.000
MZP "H4'C" "C4'" "C5'" 108.340 3.000
MZP "H4'C" "C4'" "O4'" 109.470 3.000
MZP "C5'" "C4'" "O4'" 109.470 3.000
MZP "C4'" "C5'" "H5'1" 109.470 3.000
MZP "C4'" "C5'" "H5'2" 109.470 3.000
MZP "C4'" "C5'" "O5'" 109.470 3.000
MZP "H5'1" "C5'" "H5'2" 107.900 3.000
MZP "H5'1" "C5'" "O5'" 109.470 3.000
MZP "H5'2" "C5'" "O5'" 109.470 3.000
MZP "C5'" "O5'" P 120.500 3.000
MZP "O5'" P O1P 108.200 3.000
MZP "O5'" P O2P 108.200 3.000
MZP "O5'" P O3P 108.200 3.000
MZP O1P P O2P 119.900 3.000
MZP O1P P O3P 119.900 3.000
MZP O2P P O3P 119.900 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
MZP CONST_1 O5 C5 C4 N3 180.000 0.000 0
MZP var_1 C5 C4 C6 O6 -0.360 20.000 1
MZP CONST_2 C4 C6 N6 HN61 180.000 0.000 0
MZP CONST_3 C5 C4 N3 C2 0.000 0.000 0
MZP CONST_4 C4 N3 C2 N1 0.000 0.000 0
MZP CONST_5 O5 C5 N1 "C1'" 0.000 0.000 0
MZP CONST_6 C5 N1 C2 N3 0.000 0.000 0
MZP var_2 C5 N1 "C1'" "C2'" 86.773 20.000 1
MZP var_3 N1 "C1'" "O4'" "C4'" -150.000 20.000 1
MZP var_4 N1 "C1'" "C2'" "C3'" 150.000 20.000 3
MZP var_5 "C1'" "C2'" "O2'" "H2'O" -176.152 20.000 1
MZP var_6 "C1'" "C2'" "C3'" "C4'" 0.000 20.000 3
MZP var_7 "C2'" "C3'" "O3'" "H3'O" 65.356 20.000 1
MZP var_8 "C2'" "C3'" "C4'" "C5'" -150.000 20.000 3
MZP var_9 "C3'" "C4'" "O4'" "C1'" 30.000 20.000 1
MZP var_10 "C3'" "C4'" "C5'" "O5'" -178.085 20.000 3
MZP var_11 "C4'" "C5'" "O5'" P 179.983 20.000 1
MZP var_12 "C5'" "O5'" P O3P -174.997 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
MZP chir_01 "C4'" "C5'" "O4'" "C3'" negativ
MZP chir_02 "C3'" "C4'" "O3'" "C2'" negativ
MZP chir_03 "C2'" "C3'" "O2'" "C1'" negativ
MZP chir_04 "C1'" "O4'" "C2'" N1 positiv
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
MZP plan-1 N1 0.020
MZP plan-1 "C1'" 0.020
MZP plan-1 C2 0.020
MZP plan-1 C5 0.020
MZP plan-1 N3 0.020
MZP plan-1 C4 0.020
MZP plan-1 HC2 0.020
MZP plan-1 HN3 0.020
MZP plan-1 C6 0.020
MZP plan-1 O5 0.020
MZP plan-2 C6 0.020
MZP plan-2 C4 0.020
MZP plan-2 O6 0.020
MZP plan-2 N6 0.020
MZP plan-2 HN62 0.020
MZP plan-2 HN61 0.020
MZP plan-3 N6 0.020
MZP plan-3 C6 0.020
MZP plan-3 HN61 0.020
MZP plan-3 HN62 0.020
# ------------------------------------------------------
|
