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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
X8E X8E '5-METHYL-8-PYRIDIN-4-YL[1,2,4]TRIAZO' non-polymer 33 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_X8E
#
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
X8E O8 O O 0.000 0.000 0.000 0.000
X8E C7 C CR5 0.000 -0.719 0.983 -0.037
X8E N6 N NR15 0.000 -0.308 2.266 -0.086
X8E H6 H H 0.000 0.679 2.594 -0.099
X8E N5 N NRD5 0.000 -1.450 3.076 -0.117
X8E N9 N NR56 0.000 -2.068 0.982 -0.037
X8E C4 C CR56 0.000 -2.503 2.293 -0.088
X8E C3 C CR16 0.000 -3.936 2.598 -0.099
X8E H3 H H 0.000 -4.271 3.627 -0.137
X8E C2 C CR6 0.000 -4.837 1.593 -0.062
X8E C1 C CH3 0.000 -6.312 1.894 -0.075
X8E H13C H H 0.000 -6.485 2.792 -0.609
X8E H12C H H 0.000 -6.831 1.099 -0.545
X8E H11C H H 0.000 -6.659 2.003 0.920
X8E C11 C CR66 0.000 -4.365 0.204 -0.008
X8E C12 C CR16 0.000 -5.281 -0.852 0.031
X8E H12 H H 0.000 -6.345 -0.646 0.022
X8E C10 C CR66 0.000 -2.986 -0.063 0.002
X8E C15 C CR16 0.000 -2.543 -1.376 0.053
X8E H15 H H 0.000 -1.481 -1.592 0.062
X8E C14 C CR6 0.000 -3.467 -2.417 0.093
X8E C13 C CR16 0.000 -4.838 -2.141 0.081
X8E H13 H H 0.000 -5.551 -2.956 0.111
X8E C16 C CR6 0.000 -2.997 -3.821 0.147
X8E C17 C CR16 0.000 -3.906 -4.882 0.187
X8E H17 H H 0.000 -4.972 -4.692 0.180
X8E C21 C CR16 0.000 -1.631 -4.121 0.159
X8E H21 H H 0.000 -0.894 -3.328 0.129
X8E C20 C CR16 0.000 -1.237 -5.442 0.210
X8E H20 H H 0.000 -0.181 -5.685 0.220
X8E N19 N NRD6 0.000 -2.128 -6.414 0.247
X8E C18 C CR16 0.000 -3.425 -6.175 0.237
X8E H18 H H 0.000 -4.122 -7.003 0.269
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
X8E O8 n/a C7 START
X8E C7 O8 N9 .
X8E N6 C7 N5 .
X8E H6 N6 . .
X8E N5 N6 . .
X8E N9 C7 C10 .
X8E C4 N9 C3 .
X8E C3 C4 C2 .
X8E H3 C3 . .
X8E C2 C3 C11 .
X8E C1 C2 H11C .
X8E H13C C1 . .
X8E H12C C1 . .
X8E H11C C1 . .
X8E C11 C2 C12 .
X8E C12 C11 H12 .
X8E H12 C12 . .
X8E C10 N9 C15 .
X8E C15 C10 C14 .
X8E H15 C15 . .
X8E C14 C15 C16 .
X8E C13 C14 H13 .
X8E H13 C13 . .
X8E C16 C14 C21 .
X8E C17 C16 H17 .
X8E H17 C17 . .
X8E C21 C16 C20 .
X8E H21 C21 . .
X8E C20 C21 N19 .
X8E H20 C20 . .
X8E N19 C20 C18 .
X8E C18 N19 H18 .
X8E H18 C18 . END
X8E C13 C12 . ADD
X8E C17 C18 . ADD
X8E C11 C10 . ADD
X8E 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
X8E C13 C12 single 1.390 0.020
X8E C13 C14 double 1.390 0.020
X8E C12 C11 double 1.390 0.020
X8E C17 C18 double 1.390 0.020
X8E C17 C16 single 1.390 0.020
X8E C20 C21 single 1.390 0.020
X8E C21 C16 double 1.390 0.020
X8E C14 C15 single 1.390 0.020
X8E C15 C10 double 1.390 0.020
X8E C18 N19 single 1.337 0.020
X8E N19 C20 double 1.337 0.020
X8E C16 C14 single 1.487 0.020
X8E C11 C10 single 1.490 0.020
X8E C11 C2 single 1.490 0.020
X8E C10 N9 single 1.395 0.020
X8E C2 C3 double 1.390 0.020
X8E C3 C4 single 1.390 0.020
X8E C1 C2 single 1.506 0.020
X8E C4 N5 double 1.350 0.020
X8E C4 N9 single 1.337 0.020
X8E N6 C7 single 1.340 0.020
X8E N9 C7 single 1.337 0.020
X8E C7 O8 double 1.285 0.020
X8E N5 N6 single 1.402 0.020
X8E H13 C13 single 1.083 0.020
X8E H12 C12 single 1.083 0.020
X8E H17 C17 single 1.083 0.020
X8E H18 C18 single 1.083 0.020
X8E H21 C21 single 1.083 0.020
X8E H20 C20 single 1.083 0.020
X8E H15 C15 single 1.083 0.020
X8E H3 C3 single 1.083 0.020
X8E H11C C1 single 1.059 0.020
X8E H12C C1 single 1.059 0.020
X8E H13C C1 single 1.059 0.020
X8E 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
X8E O8 C7 N6 108.000 3.000
X8E O8 C7 N9 108.000 3.000
X8E N6 C7 N9 108.000 3.000
X8E C7 N6 H6 126.000 3.000
X8E C7 N6 N5 108.000 3.000
X8E H6 N6 N5 108.000 3.000
X8E N6 N5 C4 108.000 3.000
X8E C7 N9 C4 108.000 3.000
X8E C7 N9 C10 120.000 3.000
X8E C4 N9 C10 120.000 3.000
X8E N9 C4 C3 120.000 3.000
X8E N9 C4 N5 108.000 3.000
X8E C3 C4 N5 132.000 3.000
X8E C4 C3 H3 120.000 3.000
X8E C4 C3 C2 120.000 3.000
X8E H3 C3 C2 120.000 3.000
X8E C3 C2 C1 120.000 3.000
X8E C3 C2 C11 120.000 3.000
X8E C1 C2 C11 120.000 3.000
X8E C2 C1 H13C 109.470 3.000
X8E C2 C1 H12C 109.470 3.000
X8E C2 C1 H11C 109.470 3.000
X8E H13C C1 H12C 109.470 3.000
X8E H13C C1 H11C 109.470 3.000
X8E H12C C1 H11C 109.470 3.000
X8E C2 C11 C12 120.000 3.000
X8E C2 C11 C10 120.000 3.000
X8E C12 C11 C10 120.000 3.000
X8E C11 C12 H12 120.000 3.000
X8E C11 C12 C13 120.000 3.000
X8E H12 C12 C13 120.000 3.000
X8E N9 C10 C15 120.000 3.000
X8E N9 C10 C11 120.000 3.000
X8E C15 C10 C11 120.000 3.000
X8E C10 C15 H15 120.000 3.000
X8E C10 C15 C14 120.000 3.000
X8E H15 C15 C14 120.000 3.000
X8E C15 C14 C13 120.000 3.000
X8E C15 C14 C16 120.000 3.000
X8E C13 C14 C16 120.000 3.000
X8E C14 C13 H13 120.000 3.000
X8E C14 C13 C12 120.000 3.000
X8E H13 C13 C12 120.000 3.000
X8E C14 C16 C17 120.000 3.000
X8E C14 C16 C21 120.000 3.000
X8E C17 C16 C21 120.000 3.000
X8E C16 C17 H17 120.000 3.000
X8E C16 C17 C18 120.000 3.000
X8E H17 C17 C18 120.000 3.000
X8E C16 C21 H21 120.000 3.000
X8E C16 C21 C20 120.000 3.000
X8E H21 C21 C20 120.000 3.000
X8E C21 C20 H20 120.000 3.000
X8E C21 C20 N19 120.000 3.000
X8E H20 C20 N19 120.000 3.000
X8E C20 N19 C18 120.000 3.000
X8E N19 C18 H18 120.000 3.000
X8E N19 C18 C17 120.000 3.000
X8E H18 C18 C17 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
X8E CONST_1 O8 C7 N6 N5 180.000 0.000 0
X8E CONST_2 C7 N6 N5 C4 0.000 0.000 0
X8E CONST_3 O8 C7 N9 C10 0.000 0.000 0
X8E CONST_4 C7 N9 C4 C3 180.000 0.000 0
X8E CONST_5 N9 C4 N5 N6 0.000 0.000 0
X8E CONST_6 N9 C4 C3 C2 0.000 0.000 0
X8E CONST_7 C4 C3 C2 C11 0.000 0.000 0
X8E var_1 C3 C2 C1 H11C -89.980 20.000 1
X8E CONST_8 C3 C2 C11 C12 180.000 0.000 0
X8E CONST_9 C2 C11 C10 N9 0.000 0.000 0
X8E CONST_10 C2 C11 C12 C13 180.000 0.000 0
X8E CONST_11 C7 N9 C10 C15 0.000 0.000 0
X8E CONST_12 N9 C10 C15 C14 180.000 0.000 0
X8E CONST_13 C10 C15 C14 C16 180.000 0.000 0
X8E CONST_14 C15 C14 C13 C12 0.000 0.000 0
X8E CONST_15 C14 C13 C12 C11 0.000 0.000 0
X8E CONST_16 C15 C14 C16 C21 0.000 0.000 0
X8E CONST_17 C14 C16 C17 C18 180.000 0.000 0
X8E CONST_18 C16 C17 C18 N19 0.000 0.000 0
X8E CONST_19 C14 C16 C21 C20 180.000 0.000 0
X8E CONST_20 C16 C21 C20 N19 0.000 0.000 0
X8E CONST_21 C21 C20 N19 C18 0.000 0.000 0
X8E CONST_22 C20 N19 C18 C17 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
X8E plan-1 C13 0.020
X8E plan-1 C12 0.020
X8E plan-1 C14 0.020
X8E plan-1 H13 0.020
X8E plan-1 C15 0.020
X8E plan-1 C11 0.020
X8E plan-1 H12 0.020
X8E plan-1 C10 0.020
X8E plan-1 H15 0.020
X8E plan-1 C16 0.020
X8E plan-1 C2 0.020
X8E plan-1 C3 0.020
X8E plan-1 N9 0.020
X8E plan-1 C4 0.020
X8E plan-1 H3 0.020
X8E plan-1 C1 0.020
X8E plan-1 N5 0.020
X8E plan-1 C7 0.020
X8E plan-1 N6 0.020
X8E plan-1 O8 0.020
X8E plan-1 H6 0.020
X8E plan-2 C17 0.020
X8E plan-2 C18 0.020
X8E plan-2 C16 0.020
X8E plan-2 H17 0.020
X8E plan-2 C21 0.020
X8E plan-2 C20 0.020
X8E plan-2 N19 0.020
X8E plan-2 H21 0.020
X8E plan-2 H18 0.020
X8E plan-2 H20 0.020
X8E plan-2 C14 0.020
# ------------------------------------------------------
|
