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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
ORO ORO 'OROTIC ACID ' non-polymer 14 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ORO
#
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
ORO O72 O OC -0.500 0.000 0.000 0.000
ORO C7 C C 0.000 -1.144 0.000 0.507
ORO O71 O OC -0.500 -1.277 0.000 1.750
ORO C6 C CR6 0.000 -2.342 0.000 -0.367
ORO N1 N NR16 0.000 -2.203 0.005 -1.737
ORO HN1 H H 0.000 -1.251 0.014 -2.154
ORO C5 C CR16 0.000 -3.587 0.000 0.179
ORO H5 H H 0.000 -3.722 0.000 1.253
ORO C4 C CR6 0.000 -4.743 0.000 -0.726
ORO O4 O O 0.000 -5.876 0.000 -0.281
ORO N3 N NR16 0.000 -4.529 0.000 -2.057
ORO HN3 H H 0.000 -5.337 0.001 -2.711
ORO C2 C CR6 0.000 -3.277 -0.001 -2.544
ORO O2 O O 0.000 -3.110 -0.001 -3.749
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
ORO O72 n/a C7 START
ORO C7 O72 C6 .
ORO O71 C7 . .
ORO C6 C7 C5 .
ORO N1 C6 HN1 .
ORO HN1 N1 . .
ORO C5 C6 C4 .
ORO H5 C5 . .
ORO C4 C5 N3 .
ORO O4 C4 . .
ORO N3 C4 C2 .
ORO HN3 N3 . .
ORO C2 N3 O2 .
ORO O2 C2 . END
ORO 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
ORO N1 C2 single 1.337 0.020
ORO N1 C6 single 1.337 0.020
ORO HN1 N1 single 1.040 0.020
ORO O2 C2 double 1.250 0.020
ORO C2 N3 single 1.337 0.020
ORO N3 C4 single 1.337 0.020
ORO HN3 N3 single 1.040 0.020
ORO O4 C4 double 1.250 0.020
ORO C4 C5 single 1.390 0.020
ORO C5 C6 double 1.390 0.020
ORO H5 C5 single 1.083 0.020
ORO C6 C7 single 1.500 0.020
ORO O71 C7 deloc 1.250 0.020
ORO C7 O72 deloc 1.250 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
ORO O72 C7 O71 123.000 3.000
ORO O72 C7 C6 120.000 3.000
ORO O71 C7 C6 120.000 3.000
ORO C7 C6 N1 120.000 3.000
ORO C7 C6 C5 120.000 3.000
ORO N1 C6 C5 120.000 3.000
ORO C6 N1 HN1 120.000 3.000
ORO C6 N1 C2 120.000 3.000
ORO HN1 N1 C2 120.000 3.000
ORO C6 C5 H5 120.000 3.000
ORO C6 C5 C4 120.000 3.000
ORO H5 C5 C4 120.000 3.000
ORO C5 C4 O4 120.000 3.000
ORO C5 C4 N3 120.000 3.000
ORO O4 C4 N3 120.000 3.000
ORO C4 N3 HN3 120.000 3.000
ORO C4 N3 C2 120.000 3.000
ORO HN3 N3 C2 120.000 3.000
ORO N3 C2 O2 120.000 3.000
ORO N3 C2 N1 120.000 3.000
ORO 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
ORO var_1 O72 C7 C6 C5 180.000 20.000 1
ORO CONST_1 C7 C6 N1 C2 180.000 0.000 0
ORO CONST_2 C6 N1 C2 N3 0.000 0.000 0
ORO CONST_3 C7 C6 C5 C4 180.000 0.000 0
ORO CONST_4 C6 C5 C4 N3 0.000 0.000 0
ORO CONST_5 C5 C4 N3 C2 0.000 0.000 0
ORO 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
ORO plan-1 N1 0.020
ORO plan-1 C2 0.020
ORO plan-1 C6 0.020
ORO plan-1 HN1 0.020
ORO plan-1 N3 0.020
ORO plan-1 C4 0.020
ORO plan-1 C5 0.020
ORO plan-1 O2 0.020
ORO plan-1 HN3 0.020
ORO plan-1 O4 0.020
ORO plan-1 H5 0.020
ORO plan-1 C7 0.020
ORO plan-2 C7 0.020
ORO plan-2 C6 0.020
ORO plan-2 O71 0.020
ORO plan-2 O72 0.020
# ------------------------------------------------------
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