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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
IUR IUR '5-IODOURACIL ' non-polymer 12 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IUR
#
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
IUR I5 I I 0.000 0.000 0.000 0.000
IUR C5 C CR6 0.000 -1.733 0.000 1.176
IUR C6 C CR16 0.000 -1.646 0.001 2.523
IUR H6 H H 0.000 -0.676 0.002 3.005
IUR N1 N NR16 0.000 -2.789 0.001 3.277
IUR H1 H H 0.000 -2.721 0.002 4.315
IUR C4 C CR6 0.000 -3.012 0.003 0.569
IUR O4 O O 0.000 -3.116 0.001 -0.644
IUR N3 N NR16 0.000 -4.114 -0.002 1.347
IUR H3 H H 0.000 -5.057 -0.007 0.908
IUR C2 C CR6 0.000 -3.998 0.000 2.687
IUR O2 O O 0.000 -5.000 0.000 3.375
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
IUR I5 n/a C5 START
IUR C5 I5 C4 .
IUR C6 C5 N1 .
IUR H6 C6 . .
IUR N1 C6 H1 .
IUR H1 N1 . .
IUR C4 C5 N3 .
IUR O4 C4 . .
IUR N3 C4 C2 .
IUR H3 N3 . .
IUR C2 N3 O2 .
IUR O2 C2 . END
IUR 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
IUR N1 C2 single 1.337 0.020
IUR N1 C6 single 1.337 0.020
IUR H1 N1 single 1.040 0.020
IUR O2 C2 double 1.250 0.020
IUR C2 N3 single 1.337 0.020
IUR N3 C4 single 1.337 0.020
IUR H3 N3 single 1.040 0.020
IUR O4 C4 double 1.250 0.020
IUR C4 C5 single 1.487 0.020
IUR C6 C5 double 1.390 0.020
IUR C5 I5 single 2.090 0.020
IUR H6 C6 single 1.083 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
IUR I5 C5 C6 120.000 3.000
IUR I5 C5 C4 120.000 3.000
IUR C6 C5 C4 120.000 3.000
IUR C5 C6 H6 120.000 3.000
IUR C5 C6 N1 120.000 3.000
IUR H6 C6 N1 120.000 3.000
IUR C6 N1 H1 120.000 3.000
IUR C6 N1 C2 120.000 3.000
IUR H1 N1 C2 120.000 3.000
IUR C5 C4 O4 120.000 3.000
IUR C5 C4 N3 120.000 3.000
IUR O4 C4 N3 120.000 3.000
IUR C4 N3 H3 120.000 3.000
IUR C4 N3 C2 120.000 3.000
IUR H3 N3 C2 120.000 3.000
IUR N3 C2 O2 120.000 3.000
IUR N3 C2 N1 120.000 3.000
IUR O2 C2 N1 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
IUR CONST_1 I5 C5 C6 N1 180.000 0.000 0
IUR CONST_2 C5 C6 N1 C2 0.000 0.000 0
IUR CONST_3 C6 N1 C2 N3 0.000 0.000 0
IUR CONST_4 I5 C5 C4 N3 180.000 0.000 0
IUR CONST_5 C5 C4 N3 C2 0.000 0.000 0
IUR CONST_6 C4 N3 C2 O2 180.000 0.000 0
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
IUR plan-1 N1 0.020
IUR plan-1 C2 0.020
IUR plan-1 C6 0.020
IUR plan-1 H1 0.020
IUR plan-1 N3 0.020
IUR plan-1 C4 0.020
IUR plan-1 C5 0.020
IUR plan-1 O2 0.020
IUR plan-1 H3 0.020
IUR plan-1 O4 0.020
IUR plan-1 I5 0.020
IUR plan-1 H6 0.020
# ------------------------------------------------------
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