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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
PNU PNU '6-CHLORO-2-(1-FURO[2,3-C]PYRIDIN-5-Y' non-polymer 31 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PNU
#
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
PNU CL19 CL CL 0.000 0.000 0.000 0.000
PNU C5 C CR6 0.000 -1.026 0.030 -1.401
PNU C4 C CR16 0.000 -0.477 0.090 -2.667
PNU HC4 H H 0.000 0.597 0.121 -2.805
PNU C3 C CR6 0.000 -1.338 0.111 -3.766
PNU N18 N NH2 0.000 -0.833 0.172 -5.054
PNU H182 H H 0.000 0.170 0.201 -5.214
PNU H181 H H 0.000 -1.458 0.188 -5.854
PNU N2 N NRD6 0.000 -2.651 0.074 -3.558
PNU N6 N NRD6 0.000 -2.345 -0.001 -1.266
PNU C1 C CR6 0.000 -3.138 0.016 -2.327
PNU S17 S S2 0.000 -4.884 -0.031 -2.095
PNU C16 C CH1 0.000 -4.959 -0.102 -0.289
PNU H16C H H 0.000 -4.437 -1.002 0.065
PNU C21 C CH3 0.000 -4.289 1.141 0.298
PNU H213 H H 0.000 -4.334 1.101 1.355
PNU H212 H H 0.000 -3.276 1.176 -0.010
PNU H211 H H 0.000 -4.792 2.009 -0.044
PNU C10 C CR6 0.000 -6.399 -0.150 0.152
PNU N9 N NRD6 0.000 -6.682 -0.210 1.441
PNU C8 C CR16 0.000 -7.918 -0.251 1.897
PNU HC8 H H 0.000 -8.098 -0.292 2.964
PNU C11 C CR16 0.000 -7.391 -0.136 -0.790
PNU H11C H H 0.000 -7.150 -0.090 -1.845
PNU C12 C CR56 0.000 -8.719 -0.183 -0.365
PNU C13 C CR15 0.000 -10.027 -0.187 -1.020
PNU H13C H H 0.000 -10.221 -0.151 -2.085
PNU C15 C CR15 0.000 -10.938 -0.244 -0.038
PNU H15C H H 0.000 -12.011 -0.262 -0.187
PNU O14 O O2 0.000 -10.327 -0.277 1.159
PNU C7 C CR56 0.000 -8.990 -0.242 1.016
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
PNU CL19 n/a C5 START
PNU C5 CL19 N6 .
PNU C4 C5 C3 .
PNU HC4 C4 . .
PNU C3 C4 N2 .
PNU N18 C3 H181 .
PNU H182 N18 . .
PNU H181 N18 . .
PNU N2 C3 . .
PNU N6 C5 C1 .
PNU C1 N6 S17 .
PNU S17 C1 C16 .
PNU C16 S17 C10 .
PNU H16C C16 . .
PNU C21 C16 H211 .
PNU H213 C21 . .
PNU H212 C21 . .
PNU H211 C21 . .
PNU C10 C16 C11 .
PNU N9 C10 C8 .
PNU C8 N9 HC8 .
PNU HC8 C8 . .
PNU C11 C10 C12 .
PNU H11C C11 . .
PNU C12 C11 C13 .
PNU C13 C12 C15 .
PNU H13C C13 . .
PNU C15 C13 O14 .
PNU H15C C15 . .
PNU O14 C15 C7 .
PNU C7 O14 . END
PNU C1 N2 . ADD
PNU C7 C8 . ADD
PNU C7 C12 . 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
PNU C1 N2 double 1.350 0.020
PNU C1 N6 single 1.350 0.020
PNU S17 C1 single 1.695 0.020
PNU N2 C3 single 1.350 0.020
PNU C3 C4 double 1.390 0.020
PNU N18 C3 single 1.355 0.020
PNU C4 C5 single 1.390 0.020
PNU HC4 C4 single 1.083 0.020
PNU N6 C5 double 1.350 0.020
PNU C5 CL19 single 1.795 0.020
PNU C7 C8 double 1.390 0.020
PNU C7 C12 single 1.490 0.020
PNU C7 O14 single 1.329 0.020
PNU C8 N9 single 1.337 0.020
PNU HC8 C8 single 1.083 0.020
PNU N9 C10 double 1.350 0.020
PNU C11 C10 single 1.390 0.020
PNU C10 C16 single 1.480 0.020
PNU C12 C11 double 1.390 0.020
PNU H11C C11 single 1.083 0.020
PNU C13 C12 single 1.440 0.020
PNU C15 C13 double 1.380 0.020
PNU H13C C13 single 1.083 0.020
PNU O14 C15 single 1.380 0.020
PNU H15C C15 single 1.083 0.020
PNU C16 S17 single 1.765 0.020
PNU C21 C16 single 1.524 0.020
PNU H16C C16 single 1.099 0.020
PNU H181 N18 single 1.010 0.020
PNU H182 N18 single 1.010 0.020
PNU H211 C21 single 1.059 0.020
PNU H212 C21 single 1.059 0.020
PNU H213 C21 single 1.059 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
PNU CL19 C5 C4 120.000 3.000
PNU CL19 C5 N6 120.000 3.000
PNU C4 C5 N6 120.000 3.000
PNU C5 C4 HC4 120.000 3.000
PNU C5 C4 C3 120.000 3.000
PNU HC4 C4 C3 120.000 3.000
PNU C4 C3 N18 120.000 3.000
PNU C4 C3 N2 120.000 3.000
PNU N18 C3 N2 120.000 3.000
PNU C3 N18 H182 120.000 3.000
PNU C3 N18 H181 120.000 3.000
PNU H182 N18 H181 120.000 3.000
PNU C3 N2 C1 120.000 3.000
PNU C5 N6 C1 120.000 3.000
PNU N6 C1 S17 120.000 3.000
PNU N6 C1 N2 120.000 3.000
PNU S17 C1 N2 120.000 3.000
PNU C1 S17 C16 99.998 3.000
PNU S17 C16 H16C 109.500 3.000
PNU S17 C16 C21 109.500 3.000
PNU S17 C16 C10 109.500 3.000
PNU H16C C16 C21 108.340 3.000
PNU H16C C16 C10 109.470 3.000
PNU C21 C16 C10 109.470 3.000
PNU C16 C21 H213 109.470 3.000
PNU C16 C21 H212 109.470 3.000
PNU C16 C21 H211 109.470 3.000
PNU H213 C21 H212 109.470 3.000
PNU H213 C21 H211 109.470 3.000
PNU H212 C21 H211 109.470 3.000
PNU C16 C10 N9 120.000 3.000
PNU C16 C10 C11 120.000 3.000
PNU N9 C10 C11 120.000 3.000
PNU C10 N9 C8 120.000 3.000
PNU N9 C8 HC8 120.000 3.000
PNU N9 C8 C7 120.000 3.000
PNU HC8 C8 C7 120.000 3.000
PNU C10 C11 H11C 120.000 3.000
PNU C10 C11 C12 120.000 3.000
PNU H11C C11 C12 120.000 3.000
PNU C11 C12 C13 126.000 3.000
PNU C11 C12 C7 120.000 3.000
PNU C13 C12 C7 120.000 3.000
PNU C12 C13 H13C 108.000 3.000
PNU C12 C13 C15 108.000 3.000
PNU H13C C13 C15 126.000 3.000
PNU C13 C15 H15C 126.000 3.000
PNU C13 C15 O14 108.000 3.000
PNU H15C C15 O14 126.000 3.000
PNU C15 O14 C7 120.000 3.000
PNU O14 C7 C8 120.000 3.000
PNU O14 C7 C12 120.000 3.000
PNU C8 C7 C12 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
PNU CONST_1 CL19 C5 C4 C3 180.000 0.000 0
PNU CONST_2 C5 C4 C3 N2 0.000 0.000 0
PNU CONST_3 C4 C3 N18 H181 -179.954 0.000 0
PNU CONST_4 C4 C3 N2 C1 0.000 0.000 0
PNU CONST_5 CL19 C5 N6 C1 180.000 0.000 0
PNU CONST_6 C5 N6 C1 S17 180.000 0.000 0
PNU CONST_7 N6 C1 N2 C3 0.000 0.000 0
PNU var_1 N6 C1 S17 C16 -0.293 20.000 1
PNU var_2 C1 S17 C16 C10 -179.999 20.000 1
PNU var_3 S17 C16 C21 H211 59.894 20.000 3
PNU var_4 S17 C16 C10 C11 -0.003 20.000 1
PNU CONST_8 C16 C10 N9 C8 180.000 0.000 0
PNU CONST_9 C10 N9 C8 C7 0.000 0.000 0
PNU CONST_10 C16 C10 C11 C12 180.000 0.000 0
PNU CONST_11 C10 C11 C12 C13 180.000 0.000 0
PNU CONST_12 C11 C12 C13 C15 180.000 0.000 0
PNU CONST_13 C12 C13 C15 O14 0.000 0.000 0
PNU CONST_14 C13 C15 O14 C7 0.000 0.000 0
PNU CONST_15 C15 O14 C7 C8 180.000 0.000 0
PNU CONST_16 O14 C7 C8 N9 180.000 0.000 0
PNU CONST_17 O14 C7 C12 C11 180.000 0.000 0
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
PNU chir_01 C16 C10 S17 C21 negativ
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
PNU plan-1 C1 0.020
PNU plan-1 N2 0.020
PNU plan-1 N6 0.020
PNU plan-1 S17 0.020
PNU plan-1 C3 0.020
PNU plan-1 C4 0.020
PNU plan-1 C5 0.020
PNU plan-1 N18 0.020
PNU plan-1 HC4 0.020
PNU plan-1 CL19 0.020
PNU plan-1 H182 0.020
PNU plan-1 H181 0.020
PNU plan-2 C7 0.020
PNU plan-2 C8 0.020
PNU plan-2 C12 0.020
PNU plan-2 O14 0.020
PNU plan-2 C13 0.020
PNU plan-2 C15 0.020
PNU plan-2 N9 0.020
PNU plan-2 HC8 0.020
PNU plan-2 C10 0.020
PNU plan-2 C11 0.020
PNU plan-2 C16 0.020
PNU plan-2 H11C 0.020
PNU plan-2 H13C 0.020
PNU plan-2 H15C 0.020
PNU plan-3 N18 0.020
PNU plan-3 C3 0.020
PNU plan-3 H181 0.020
PNU plan-3 H182 0.020
# ------------------------------------------------------
|
