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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
URC URC 'URIC ACID ' non-polymer 16 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_URC
#
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
URC O24 O O 0.000 0.000 0.000 0.000
URC C8 C CR5 0.000 -1.179 0.000 -0.302
URC N7 N NR15 0.000 -1.666 0.000 -1.558
URC HN7 H H 0.000 -1.106 0.000 -2.434
URC C5 C CR56 0.000 -3.063 0.000 -1.470
URC C6 C CR6 0.000 -4.095 0.000 -2.428
URC O13 O O 0.000 -3.832 0.000 -3.617
URC N1 N NR16 0.000 -5.379 0.000 -2.013
URC HN1 H H 0.000 -6.147 0.001 -2.715
URC N9 N NR15 0.000 -2.208 0.000 0.567
URC HN9 H H 0.000 -2.126 0.000 1.604
URC C4 C CR56 0.000 -3.383 0.000 -0.141
URC N3 N NR16 0.000 -4.707 0.004 0.233
URC HN3 H H 0.000 -4.960 0.011 1.242
URC C2 C CR6 0.000 -5.675 -0.001 -0.701
URC O11 O O 0.000 -6.841 -0.001 -0.353
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
URC O24 n/a C8 START
URC C8 O24 N9 .
URC N7 C8 C5 .
URC HN7 N7 . .
URC C5 N7 C6 .
URC C6 C5 N1 .
URC O13 C6 . .
URC N1 C6 HN1 .
URC HN1 N1 . .
URC N9 C8 C4 .
URC HN9 N9 . .
URC C4 N9 N3 .
URC N3 C4 C2 .
URC HN3 N3 . .
URC C2 N3 O11 .
URC O11 C2 . END
URC N1 C2 . ADD
URC 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
URC N1 C2 single 1.337 0.020
URC N1 C6 single 1.337 0.020
URC HN1 N1 single 1.040 0.020
URC C2 N3 single 1.337 0.020
URC O11 C2 double 1.250 0.020
URC C6 C5 single 1.490 0.020
URC O13 C6 double 1.250 0.020
URC N3 C4 single 1.337 0.020
URC HN3 N3 single 1.040 0.020
URC C4 C5 double 1.490 0.020
URC C4 N9 single 1.340 0.020
URC C5 N7 single 1.340 0.020
URC N9 C8 single 1.340 0.020
URC HN9 N9 single 1.040 0.020
URC N7 C8 single 1.340 0.020
URC HN7 N7 single 1.040 0.020
URC C8 O24 double 1.285 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
URC O24 C8 N7 108.000 3.000
URC O24 C8 N9 108.000 3.000
URC N7 C8 N9 108.000 3.000
URC C8 N7 HN7 126.000 3.000
URC C8 N7 C5 108.000 3.000
URC HN7 N7 C5 126.000 3.000
URC N7 C5 C6 132.000 3.000
URC N7 C5 C4 108.000 3.000
URC C6 C5 C4 120.000 3.000
URC C5 C6 O13 120.000 3.000
URC C5 C6 N1 120.000 3.000
URC O13 C6 N1 120.000 3.000
URC C6 N1 HN1 120.000 3.000
URC C6 N1 C2 120.000 3.000
URC HN1 N1 C2 120.000 3.000
URC C8 N9 HN9 126.000 3.000
URC C8 N9 C4 108.000 3.000
URC HN9 N9 C4 126.000 3.000
URC N9 C4 N3 132.000 3.000
URC N9 C4 C5 108.000 3.000
URC N3 C4 C5 120.000 3.000
URC C4 N3 HN3 120.000 3.000
URC C4 N3 C2 120.000 3.000
URC HN3 N3 C2 120.000 3.000
URC N3 C2 O11 120.000 3.000
URC N3 C2 N1 120.000 3.000
URC O11 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
URC CONST_1 O24 C8 N7 C5 180.000 0.000 0
URC CONST_2 C8 N7 C5 C6 180.000 0.000 0
URC CONST_3 N7 C5 C6 N1 180.000 0.000 0
URC CONST_4 C5 C6 N1 C2 0.000 0.000 0
URC CONST_5 C6 N1 C2 N3 0.000 0.000 0
URC CONST_6 O24 C8 N9 C4 180.000 0.000 0
URC CONST_7 C8 N9 C4 N3 180.000 0.000 0
URC CONST_8 N9 C4 C5 N7 0.000 0.000 0
URC CONST_9 N9 C4 N3 C2 180.000 0.000 0
URC CONST_10 C4 N3 C2 O11 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
URC plan-1 N1 0.020
URC plan-1 C2 0.020
URC plan-1 C6 0.020
URC plan-1 HN1 0.020
URC plan-1 N3 0.020
URC plan-1 O11 0.020
URC plan-1 C5 0.020
URC plan-1 O13 0.020
URC plan-1 C4 0.020
URC plan-1 HN3 0.020
URC plan-1 N9 0.020
URC plan-1 N7 0.020
URC plan-1 C8 0.020
URC plan-1 HN9 0.020
URC plan-1 HN7 0.020
URC plan-1 O24 0.020
# ------------------------------------------------------
|
