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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
X8D X8D '5-METHYL[1,2,4]TRIAZOLO[4,3-A]QUINOL' non-polymer 24 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_X8D
#
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
X8D O8 O O 0.000 0.000 0.000 0.000
X8D C7 C CR5 0.000 -1.094 0.536 0.000
X8D N6 N NR15 0.000 -1.328 1.864 0.000
X8D H6 H H 0.000 -0.608 2.614 0.000
X8D N5 N NRD5 0.000 -2.716 2.050 0.000
X8D N9 N NR56 0.000 -2.288 -0.093 0.000
X8D C10 C CR66 0.000 -2.614 -1.445 0.000
X8D C15 C CR16 0.000 -1.610 -2.405 0.000
X8D H15 H H 0.000 -0.570 -2.101 0.000
X8D C14 C CR16 0.000 -1.937 -3.746 0.000
X8D H14 H H 0.000 -1.151 -4.491 -0.001
X8D C4 C CR56 0.000 -3.282 0.867 0.000
X8D C3 C CR16 0.000 -4.693 0.470 0.000
X8D H3 H H 0.000 -5.470 1.225 0.000
X8D C2 C CR6 0.000 -5.023 -0.838 0.000
X8D C1 C CH3 0.000 -6.470 -1.258 0.000
X8D H13C H H 0.000 -7.050 -0.527 -0.500
X8D H12C H H 0.000 -6.567 -2.187 -0.499
X8D H11C H H 0.000 -6.809 -1.357 0.998
X8D C11 C CR66 0.000 -3.957 -1.848 0.000
X8D C12 C CR16 0.000 -4.274 -3.210 0.000
X8D H12 H H 0.000 -5.309 -3.527 -0.001
X8D C13 C CR16 0.000 -3.264 -4.147 0.001
X8D H13 H H 0.000 -3.508 -5.202 0.003
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
X8D O8 n/a C7 START
X8D C7 O8 N9 .
X8D N6 C7 N5 .
X8D H6 N6 . .
X8D N5 N6 . .
X8D N9 C7 C4 .
X8D C10 N9 C15 .
X8D C15 C10 C14 .
X8D H15 C15 . .
X8D C14 C15 H14 .
X8D H14 C14 . .
X8D C4 N9 C3 .
X8D C3 C4 C2 .
X8D H3 C3 . .
X8D C2 C3 C11 .
X8D C1 C2 H11C .
X8D H13C C1 . .
X8D H12C C1 . .
X8D H11C C1 . .
X8D C11 C2 C12 .
X8D C12 C11 C13 .
X8D H12 C12 . .
X8D C13 C12 H13 .
X8D H13 C13 . END
X8D C13 C14 . ADD
X8D C11 C10 . ADD
X8D C4 N5 . 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
X8D C13 C14 single 1.390 0.020
X8D C13 C12 double 1.390 0.020
X8D C14 C15 double 1.390 0.020
X8D C12 C11 single 1.390 0.020
X8D C15 C10 single 1.390 0.020
X8D C11 C10 double 1.490 0.020
X8D C11 C2 single 1.490 0.020
X8D C10 N9 single 1.395 0.020
X8D C2 C3 double 1.390 0.020
X8D C3 C4 single 1.390 0.020
X8D C1 C2 single 1.506 0.020
X8D C4 N5 double 1.350 0.020
X8D C4 N9 single 1.337 0.020
X8D N6 C7 single 1.340 0.020
X8D N9 C7 single 1.337 0.020
X8D C7 O8 double 1.285 0.020
X8D N5 N6 single 1.402 0.020
X8D H13 C13 single 1.083 0.020
X8D H14 C14 single 1.083 0.020
X8D H12 C12 single 1.083 0.020
X8D H15 C15 single 1.083 0.020
X8D H3 C3 single 1.083 0.020
X8D H11C C1 single 1.059 0.020
X8D H12C C1 single 1.059 0.020
X8D H13C C1 single 1.059 0.020
X8D H6 N6 single 1.040 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
X8D O8 C7 N6 108.000 3.000
X8D O8 C7 N9 108.000 3.000
X8D N6 C7 N9 108.000 3.000
X8D C7 N6 H6 126.000 3.000
X8D C7 N6 N5 108.000 3.000
X8D H6 N6 N5 108.000 3.000
X8D N6 N5 C4 108.000 3.000
X8D C7 N9 C10 120.000 3.000
X8D C7 N9 C4 108.000 3.000
X8D C10 N9 C4 120.000 3.000
X8D N9 C10 C15 120.000 3.000
X8D N9 C10 C11 120.000 3.000
X8D C15 C10 C11 120.000 3.000
X8D C10 C15 H15 120.000 3.000
X8D C10 C15 C14 120.000 3.000
X8D H15 C15 C14 120.000 3.000
X8D C15 C14 H14 120.000 3.000
X8D C15 C14 C13 120.000 3.000
X8D H14 C14 C13 120.000 3.000
X8D N9 C4 C3 120.000 3.000
X8D N9 C4 N5 108.000 3.000
X8D C3 C4 N5 132.000 3.000
X8D C4 C3 H3 120.000 3.000
X8D C4 C3 C2 120.000 3.000
X8D H3 C3 C2 120.000 3.000
X8D C3 C2 C1 120.000 3.000
X8D C3 C2 C11 120.000 3.000
X8D C1 C2 C11 120.000 3.000
X8D C2 C1 H13C 109.470 3.000
X8D C2 C1 H12C 109.470 3.000
X8D C2 C1 H11C 109.470 3.000
X8D H13C C1 H12C 109.470 3.000
X8D H13C C1 H11C 109.470 3.000
X8D H12C C1 H11C 109.470 3.000
X8D C2 C11 C12 120.000 3.000
X8D C2 C11 C10 120.000 3.000
X8D C12 C11 C10 120.000 3.000
X8D C11 C12 H12 120.000 3.000
X8D C11 C12 C13 120.000 3.000
X8D H12 C12 C13 120.000 3.000
X8D C12 C13 H13 120.000 3.000
X8D C12 C13 C14 120.000 3.000
X8D H13 C13 C14 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
X8D CONST_1 O8 C7 N6 N5 180.000 0.000 0
X8D CONST_2 C7 N6 N5 C4 0.000 0.000 0
X8D CONST_3 O8 C7 N9 C4 180.000 0.000 0
X8D CONST_4 C7 N9 C10 C15 0.000 0.000 0
X8D CONST_5 N9 C10 C15 C14 180.000 0.000 0
X8D CONST_6 C10 C15 C14 C13 0.000 0.000 0
X8D CONST_7 C7 N9 C4 C3 180.000 0.000 0
X8D CONST_8 N9 C4 N5 N6 0.000 0.000 0
X8D CONST_9 N9 C4 C3 C2 0.000 0.000 0
X8D CONST_10 C4 C3 C2 C11 0.000 0.000 0
X8D var_1 C3 C2 C1 H11C -89.976 20.000 1
X8D CONST_11 C3 C2 C11 C12 180.000 0.000 0
X8D CONST_12 C2 C11 C10 N9 0.000 0.000 0
X8D CONST_13 C2 C11 C12 C13 180.000 0.000 0
X8D CONST_14 C11 C12 C13 C14 0.000 0.000 0
X8D CONST_15 C12 C13 C14 C15 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
X8D plan-1 C13 0.020
X8D plan-1 C14 0.020
X8D plan-1 C12 0.020
X8D plan-1 H13 0.020
X8D plan-1 C15 0.020
X8D plan-1 H14 0.020
X8D plan-1 C11 0.020
X8D plan-1 H12 0.020
X8D plan-1 C10 0.020
X8D plan-1 H15 0.020
X8D plan-1 C2 0.020
X8D plan-1 C3 0.020
X8D plan-1 N9 0.020
X8D plan-1 C4 0.020
X8D plan-1 H3 0.020
X8D plan-1 C1 0.020
X8D plan-1 N5 0.020
X8D plan-1 C7 0.020
X8D plan-1 N6 0.020
X8D plan-1 O8 0.020
X8D plan-1 H6 0.020
# ------------------------------------------------------
|
