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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
URA URA 'URACIL ' non-polymer 12 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_URA
#
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
URA O4 O O 0.000 0.000 0.000 0.000
URA C4 C CR6 0.000 -1.039 0.000 -0.636
URA N3 N NR16 0.000 -2.226 0.003 0.002
URA HN3 H H 0.000 -2.256 0.009 1.042
URA C2 C CR6 0.000 -3.373 -0.001 -0.702
URA O2 O O 0.000 -4.437 -0.002 -0.113
URA C5 C CR16 0.000 -1.010 0.001 -2.050
URA H5 H H 0.000 -0.065 0.002 -2.580
URA C6 C CR16 0.000 -2.175 0.000 -2.732
URA H6 H H 0.000 -2.173 0.000 -3.815
URA N1 N NR16 0.000 -3.360 0.000 -2.046
URA HN1 H H 0.000 -4.258 0.000 -2.570
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
URA O4 n/a C4 START
URA C4 O4 C5 .
URA N3 C4 C2 .
URA HN3 N3 . .
URA C2 N3 O2 .
URA O2 C2 . .
URA C5 C4 C6 .
URA H5 C5 . .
URA C6 C5 N1 .
URA H6 C6 . .
URA N1 C6 HN1 .
URA HN1 N1 . END
URA 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
URA N1 C2 single 1.337 0.020
URA N1 C6 single 1.337 0.020
URA HN1 N1 single 1.040 0.020
URA O2 C2 double 1.250 0.020
URA C2 N3 single 1.337 0.020
URA N3 C4 single 1.337 0.020
URA HN3 N3 single 1.040 0.020
URA C4 O4 double 1.250 0.020
URA C5 C4 single 1.390 0.020
URA C6 C5 double 1.390 0.020
URA H5 C5 single 1.083 0.020
URA 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
URA O4 C4 N3 120.000 3.000
URA O4 C4 C5 120.000 3.000
URA N3 C4 C5 120.000 3.000
URA C4 N3 HN3 120.000 3.000
URA C4 N3 C2 120.000 3.000
URA HN3 N3 C2 120.000 3.000
URA N3 C2 O2 120.000 3.000
URA N3 C2 N1 120.000 3.000
URA O2 C2 N1 120.000 3.000
URA C4 C5 H5 120.000 3.000
URA C4 C5 C6 120.000 3.000
URA H5 C5 C6 120.000 3.000
URA C5 C6 H6 120.000 3.000
URA C5 C6 N1 120.000 3.000
URA H6 C6 N1 120.000 3.000
URA C6 N1 HN1 120.000 3.000
URA C6 N1 C2 120.000 3.000
URA HN1 N1 C2 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
URA CONST_1 O4 C4 N3 C2 180.000 0.000 0
URA CONST_2 C4 N3 C2 O2 180.000 0.000 0
URA CONST_3 O4 C4 C5 C6 180.000 0.000 0
URA CONST_4 C4 C5 C6 N1 0.000 0.000 0
URA CONST_5 C5 C6 N1 C2 0.000 0.000 0
URA CONST_6 C6 N1 C2 N3 0.000 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
URA plan-1 N1 0.020
URA plan-1 C2 0.020
URA plan-1 C6 0.020
URA plan-1 HN1 0.020
URA plan-1 N3 0.020
URA plan-1 C4 0.020
URA plan-1 C5 0.020
URA plan-1 O2 0.020
URA plan-1 HN3 0.020
URA plan-1 O4 0.020
URA plan-1 H5 0.020
URA plan-1 H6 0.020
# ------------------------------------------------------
|
