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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
AMZ AMZ 'AMINOIMIDAZOLE 4-CARBOXAMIDE RIBONUC' non-polymer 35 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AMZ
#
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
AMZ OP2 O OP -0.666 0.000 0.000 0.000
AMZ P P P 0.000 -0.415 -1.289 -0.675
AMZ OP1 O OP -0.666 0.359 -2.443 -0.077
AMZ O4 O OP -0.666 -0.122 -1.201 -2.157
AMZ O3 O O2 0.000 -1.992 -1.527 -0.453
AMZ C4 C CH2 0.000 -2.665 -0.411 -1.036
AMZ H7 H H 0.000 -2.426 -0.359 -2.100
AMZ H8 H H 0.000 -2.337 0.507 -0.544
AMZ C C CH1 0.000 -4.175 -0.576 -0.857
AMZ H6 H H 0.000 -4.522 -1.490 -1.358
AMZ C3 C CH1 0.000 -4.922 0.657 -1.411
AMZ H4 H H 0.000 -4.265 1.538 -1.411
AMZ O2 O OH1 0.000 -5.412 0.396 -2.729
AMZ H5 H H 0.000 -5.876 1.177 -3.060
AMZ C2 C CH1 0.000 -6.097 0.858 -0.427
AMZ H3 H H 0.000 -6.025 1.839 0.063
AMZ O1 O OH1 0.000 -7.347 0.730 -1.107
AMZ H1 H H 0.000 -7.414 1.412 -1.789
AMZ O O O2 0.000 -4.514 -0.613 0.546
AMZ C1 C CH1 0.000 -5.917 -0.275 0.606
AMZ H2 H H 0.000 -6.531 -1.144 0.332
AMZ N N NR5 0.000 -6.271 0.196 1.947
AMZ C7A C CR5 0.000 -7.498 0.109 2.534
AMZ N3 N NH2 0.000 -8.642 -0.432 1.982
AMZ H10 H H 0.000 -8.627 -0.820 1.045
AMZ H9 H H 0.000 -9.510 -0.447 2.508
AMZ C5 C CR15 0.000 -5.429 0.795 2.837
AMZ H13 H H 0.000 -4.380 1.002 2.663
AMZ N1 N NRD5 0.000 -6.079 1.080 3.925
AMZ C3A C CR5 0.000 -7.372 0.679 3.792
AMZ C6 C C 0.000 -8.433 0.818 4.793
AMZ O5 O O 0.000 -9.555 0.416 4.550
AMZ N2 N NH2 0.000 -8.165 1.391 5.984
AMZ H12 H H 0.000 -7.232 1.727 6.191
AMZ H11 H H 0.000 -8.894 1.489 6.680
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
AMZ OP2 n/a P START
AMZ P OP2 O3 .
AMZ OP1 P . .
AMZ O4 P . .
AMZ O3 P C4 .
AMZ C4 O3 C .
AMZ H7 C4 . .
AMZ H8 C4 . .
AMZ C C4 O .
AMZ H6 C . .
AMZ C3 C C2 .
AMZ H4 C3 . .
AMZ O2 C3 H5 .
AMZ H5 O2 . .
AMZ C2 C3 O1 .
AMZ H3 C2 . .
AMZ O1 C2 H1 .
AMZ H1 O1 . .
AMZ O C C1 .
AMZ C1 O N .
AMZ H2 C1 . .
AMZ N C1 C5 .
AMZ C7A N N3 .
AMZ N3 C7A H9 .
AMZ H10 N3 . .
AMZ H9 N3 . .
AMZ C5 N N1 .
AMZ H13 C5 . .
AMZ N1 C5 C3A .
AMZ C3A N1 C6 .
AMZ C6 C3A N2 .
AMZ O5 C6 . .
AMZ N2 C6 H11 .
AMZ H12 N2 . .
AMZ H11 N2 . END
AMZ C3A C7A . ADD
AMZ 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
AMZ O5 C6 double 1.220 0.020
AMZ N2 C6 single 1.332 0.020
AMZ C6 C3A single 1.490 0.020
AMZ H11 N2 single 1.010 0.020
AMZ H12 N2 single 1.010 0.020
AMZ C3A C7A double 1.490 0.020
AMZ C3A N1 single 1.350 0.020
AMZ N3 C7A single 1.355 0.020
AMZ C7A N single 1.337 0.020
AMZ H9 N3 single 1.010 0.020
AMZ H10 N3 single 1.010 0.020
AMZ N1 C5 double 1.350 0.020
AMZ C5 N single 1.337 0.020
AMZ H13 C5 single 1.083 0.020
AMZ N C1 single 1.485 0.020
AMZ C1 C2 single 1.524 0.020
AMZ C1 O single 1.426 0.020
AMZ H2 C1 single 1.099 0.020
AMZ C2 C3 single 1.524 0.020
AMZ O1 C2 single 1.432 0.020
AMZ H3 C2 single 1.099 0.020
AMZ O2 C3 single 1.432 0.020
AMZ C3 C single 1.524 0.020
AMZ H4 C3 single 1.099 0.020
AMZ H5 O2 single 0.967 0.020
AMZ H1 O1 single 0.967 0.020
AMZ O C single 1.426 0.020
AMZ C C4 single 1.524 0.020
AMZ H6 C single 1.099 0.020
AMZ C4 O3 single 1.426 0.020
AMZ H7 C4 single 1.092 0.020
AMZ H8 C4 single 1.092 0.020
AMZ O3 P single 1.610 0.020
AMZ OP1 P deloc 1.510 0.020
AMZ O4 P deloc 1.510 0.020
AMZ P OP2 deloc 1.510 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
AMZ OP2 P OP1 119.900 3.000
AMZ OP2 P O4 119.900 3.000
AMZ OP2 P O3 108.200 3.000
AMZ OP1 P O4 119.900 3.000
AMZ OP1 P O3 108.200 3.000
AMZ O4 P O3 108.200 3.000
AMZ P O3 C4 120.500 3.000
AMZ O3 C4 H7 109.470 3.000
AMZ O3 C4 H8 109.470 3.000
AMZ O3 C4 C 109.470 3.000
AMZ H7 C4 H8 107.900 3.000
AMZ H7 C4 C 109.470 3.000
AMZ H8 C4 C 109.470 3.000
AMZ C4 C H6 108.340 3.000
AMZ C4 C C3 111.000 3.000
AMZ C4 C O 109.470 3.000
AMZ H6 C C3 108.340 3.000
AMZ H6 C O 109.470 3.000
AMZ C3 C O 109.470 3.000
AMZ C C3 H4 108.340 3.000
AMZ C C3 O2 109.470 3.000
AMZ C C3 C2 111.000 3.000
AMZ H4 C3 O2 109.470 3.000
AMZ H4 C3 C2 108.340 3.000
AMZ O2 C3 C2 109.470 3.000
AMZ C3 O2 H5 109.470 3.000
AMZ C3 C2 H3 108.340 3.000
AMZ C3 C2 O1 109.470 3.000
AMZ C3 C2 C1 111.000 3.000
AMZ H3 C2 O1 109.470 3.000
AMZ H3 C2 C1 108.340 3.000
AMZ O1 C2 C1 109.470 3.000
AMZ C2 O1 H1 109.470 3.000
AMZ C O C1 111.800 3.000
AMZ O C1 H2 109.470 3.000
AMZ O C1 N 109.470 3.000
AMZ O C1 C2 109.470 3.000
AMZ H2 C1 N 109.470 3.000
AMZ H2 C1 C2 108.340 3.000
AMZ N C1 C2 109.470 3.000
AMZ C1 N C7A 126.000 3.000
AMZ C1 N C5 126.000 3.000
AMZ C7A N C5 108.000 3.000
AMZ N C7A N3 108.000 3.000
AMZ N C7A C3A 108.000 3.000
AMZ N3 C7A C3A 108.000 3.000
AMZ C7A N3 H10 120.000 3.000
AMZ C7A N3 H9 120.000 3.000
AMZ H10 N3 H9 120.000 3.000
AMZ N C5 H13 126.000 3.000
AMZ N C5 N1 108.000 3.000
AMZ H13 C5 N1 126.000 3.000
AMZ C5 N1 C3A 108.000 3.000
AMZ N1 C3A C6 126.000 3.000
AMZ N1 C3A C7A 108.000 3.000
AMZ C6 C3A C7A 117.000 3.000
AMZ C3A C6 O5 120.500 3.000
AMZ C3A C6 N2 120.000 3.000
AMZ O5 C6 N2 123.000 3.000
AMZ C6 N2 H12 120.000 3.000
AMZ C6 N2 H11 120.000 3.000
AMZ H12 N2 H11 120.000 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
AMZ var_1 OP2 P O3 C4 60.005 20.000 1
AMZ var_2 P O3 C4 C -179.944 20.000 1
AMZ var_3 O3 C4 C O 61.455 20.000 3
AMZ var_4 C4 C C3 C2 -150.000 20.000 3
AMZ var_5 C C3 O2 H5 -179.960 20.000 1
AMZ var_6 C C3 C2 O1 -120.000 20.000 3
AMZ var_7 C3 C2 O1 H1 -61.451 20.000 1
AMZ var_8 C4 C O C1 150.000 20.000 1
AMZ var_9 C O C1 N -150.000 20.000 1
AMZ var_10 O C1 C2 C3 30.000 20.000 3
AMZ var_11 O C1 N C5 26.959 20.000 1
AMZ CONST_1 C1 N C7A N3 0.000 0.000 0
AMZ CONST_2 N C7A N3 H9 -179.980 0.000 0
AMZ CONST_3 C1 N C5 N1 180.000 0.000 0
AMZ CONST_4 N C5 N1 C3A 0.000 0.000 0
AMZ CONST_5 C5 N1 C3A C6 180.000 0.000 0
AMZ CONST_6 N1 C3A C7A N 0.000 0.000 0
AMZ var_12 N1 C3A C6 N2 -0.023 20.000 1
AMZ CONST_7 C3A C6 N2 H11 180.000 0.000 0
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
AMZ chir_01 C1 N C2 O negativ
AMZ chir_02 C2 C1 C3 O1 negativ
AMZ chir_03 C3 C2 O2 C positiv
AMZ chir_04 C C3 O C4 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
AMZ plan-1 C6 0.020
AMZ plan-1 O5 0.020
AMZ plan-1 N2 0.020
AMZ plan-1 C3A 0.020
AMZ plan-1 H12 0.020
AMZ plan-1 H11 0.020
AMZ plan-2 N2 0.020
AMZ plan-2 C6 0.020
AMZ plan-2 H11 0.020
AMZ plan-2 H12 0.020
AMZ plan-3 C3A 0.020
AMZ plan-3 C6 0.020
AMZ plan-3 C7A 0.020
AMZ plan-3 N1 0.020
AMZ plan-3 C5 0.020
AMZ plan-3 N 0.020
AMZ plan-3 N3 0.020
AMZ plan-3 H13 0.020
AMZ plan-3 C1 0.020
AMZ plan-3 H10 0.020
AMZ plan-3 H9 0.020
AMZ plan-4 N3 0.020
AMZ plan-4 C7A 0.020
AMZ plan-4 H9 0.020
AMZ plan-4 H10 0.020
# ------------------------------------------------------
|
