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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
PIQ PIQ '2-AMINO-1-METHYL-6-PHENYLIMIDAZO[4,5' non-polymer 29 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PIQ
#
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
PIQ N N NH2 0.000 0.000 0.000 0.000
PIQ HN1 H H 0.000 0.480 -0.114 0.886
PIQ HN2 H H 0.000 0.545 0.138 -0.844
PIQ C2 C CR5 0.000 -1.375 -0.032 -0.057
PIQ N3 N NRD5 0.000 -2.167 -0.203 0.973
PIQ C3A C CR56 0.000 -3.461 -0.182 0.567
PIQ C7A C CR56 0.000 -3.449 0.023 -0.825
PIQ N1 N NR5 0.000 -2.116 0.109 -1.194
PIQ CM C CH3 0.000 -1.599 0.319 -2.548
PIQ HM3 H H 0.000 -2.299 0.883 -3.105
PIQ HM2 H H 0.000 -0.682 0.842 -2.494
PIQ HM1 H H 0.000 -1.448 -0.619 -3.012
PIQ N4 N NRD6 0.000 -4.619 -0.308 1.213
PIQ C5 C CR16 0.000 -5.770 -0.251 0.585
PIQ H5 H H 0.000 -6.689 -0.359 1.148
PIQ C6 C CR6 0.000 -5.833 -0.054 -0.796
PIQ C7 C CR16 0.000 -4.645 0.082 -1.518
PIQ H7 H H 0.000 -4.660 0.231 -2.591
PIQ "C1'" C CR6 0.000 -7.143 0.007 -1.488
PIQ "C6'" C CR16 0.000 -7.306 -0.598 -2.731
PIQ "H6'" H H 0.000 -6.474 -1.110 -3.198
PIQ "C5'" C CR16 0.000 -8.530 -0.544 -3.368
PIQ "H5'" H H 0.000 -8.660 -1.021 -4.331
PIQ "C4'" C CR16 0.000 -9.591 0.119 -2.776
PIQ "H4'" H H 0.000 -10.548 0.162 -3.280
PIQ "C3'" C CR16 0.000 -9.432 0.726 -1.545
PIQ "H3'" H H 0.000 -10.266 1.244 -1.087
PIQ "C2'" C CR16 0.000 -8.215 0.673 -0.897
PIQ "H2'" H H 0.000 -8.093 1.148 0.068
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
PIQ N n/a C2 START
PIQ HN1 N . .
PIQ HN2 N . .
PIQ C2 N N3 .
PIQ N3 C2 C3A .
PIQ C3A N3 N4 .
PIQ C7A C3A N1 .
PIQ N1 C7A CM .
PIQ CM N1 HM1 .
PIQ HM3 CM . .
PIQ HM2 CM . .
PIQ HM1 CM . .
PIQ N4 C3A C5 .
PIQ C5 N4 C6 .
PIQ H5 C5 . .
PIQ C6 C5 "C1'" .
PIQ C7 C6 H7 .
PIQ H7 C7 . .
PIQ "C1'" C6 "C6'" .
PIQ "C6'" "C1'" "C5'" .
PIQ "H6'" "C6'" . .
PIQ "C5'" "C6'" "C4'" .
PIQ "H5'" "C5'" . .
PIQ "C4'" "C5'" "C3'" .
PIQ "H4'" "C4'" . .
PIQ "C3'" "C4'" "C2'" .
PIQ "H3'" "C3'" . .
PIQ "C2'" "C3'" "H2'" .
PIQ "H2'" "C2'" . END
PIQ C2 N1 . ADD
PIQ C7A C7 . ADD
PIQ "C1'" "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
PIQ C2 N single 1.355 0.020
PIQ HN1 N single 1.010 0.020
PIQ HN2 N single 1.010 0.020
PIQ C2 N1 single 1.337 0.020
PIQ N3 C2 double 1.350 0.020
PIQ N1 C7A single 1.337 0.020
PIQ CM N1 single 1.485 0.020
PIQ C7A C7 double 1.390 0.020
PIQ C7A C3A single 1.490 0.020
PIQ C7 C6 single 1.390 0.020
PIQ H7 C7 single 1.083 0.020
PIQ "C1'" C6 single 1.487 0.020
PIQ C6 C5 double 1.390 0.020
PIQ "C1'" "C2'" single 1.390 0.020
PIQ "C6'" "C1'" double 1.390 0.020
PIQ "C2'" "C3'" double 1.390 0.020
PIQ "H2'" "C2'" single 1.083 0.020
PIQ "C3'" "C4'" single 1.390 0.020
PIQ "H3'" "C3'" single 1.083 0.020
PIQ "C4'" "C5'" double 1.390 0.020
PIQ "H4'" "C4'" single 1.083 0.020
PIQ "C5'" "C6'" single 1.390 0.020
PIQ "H5'" "C5'" single 1.083 0.020
PIQ "H6'" "C6'" single 1.083 0.020
PIQ C3A N3 single 1.350 0.020
PIQ HM1 CM single 1.059 0.020
PIQ HM2 CM single 1.059 0.020
PIQ HM3 CM single 1.059 0.020
PIQ N4 C3A double 1.355 0.020
PIQ C5 N4 single 1.337 0.020
PIQ H5 C5 single 1.083 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
PIQ HN1 N HN2 120.000 3.000
PIQ HN1 N C2 120.000 3.000
PIQ HN2 N C2 120.000 3.000
PIQ N C2 N3 108.000 3.000
PIQ N C2 N1 108.000 3.000
PIQ N3 C2 N1 108.000 3.000
PIQ C2 N3 C3A 108.000 3.000
PIQ N3 C3A C7A 108.000 3.000
PIQ N3 C3A N4 120.000 3.000
PIQ C7A C3A N4 120.000 3.000
PIQ C3A C7A N1 108.000 3.000
PIQ C3A C7A C7 120.000 3.000
PIQ N1 C7A C7 132.000 3.000
PIQ C7A N1 CM 126.000 3.000
PIQ C7A N1 C2 108.000 3.000
PIQ CM N1 C2 126.000 3.000
PIQ N1 CM HM3 109.470 3.000
PIQ N1 CM HM2 109.470 3.000
PIQ N1 CM HM1 109.470 3.000
PIQ HM3 CM HM2 109.470 3.000
PIQ HM3 CM HM1 109.470 3.000
PIQ HM2 CM HM1 109.470 3.000
PIQ C3A N4 C5 120.000 3.000
PIQ N4 C5 H5 120.000 3.000
PIQ N4 C5 C6 120.000 3.000
PIQ H5 C5 C6 120.000 3.000
PIQ C5 C6 C7 120.000 3.000
PIQ C5 C6 "C1'" 120.000 3.000
PIQ C7 C6 "C1'" 120.000 3.000
PIQ C6 C7 H7 120.000 3.000
PIQ C6 C7 C7A 120.000 3.000
PIQ H7 C7 C7A 120.000 3.000
PIQ C6 "C1'" "C6'" 120.000 3.000
PIQ C6 "C1'" "C2'" 120.000 3.000
PIQ "C6'" "C1'" "C2'" 120.000 3.000
PIQ "C1'" "C6'" "H6'" 120.000 3.000
PIQ "C1'" "C6'" "C5'" 120.000 3.000
PIQ "H6'" "C6'" "C5'" 120.000 3.000
PIQ "C6'" "C5'" "H5'" 120.000 3.000
PIQ "C6'" "C5'" "C4'" 120.000 3.000
PIQ "H5'" "C5'" "C4'" 120.000 3.000
PIQ "C5'" "C4'" "H4'" 120.000 3.000
PIQ "C5'" "C4'" "C3'" 120.000 3.000
PIQ "H4'" "C4'" "C3'" 120.000 3.000
PIQ "C4'" "C3'" "H3'" 120.000 3.000
PIQ "C4'" "C3'" "C2'" 120.000 3.000
PIQ "H3'" "C3'" "C2'" 120.000 3.000
PIQ "C3'" "C2'" "H2'" 120.000 3.000
PIQ "C3'" "C2'" "C1'" 120.000 3.000
PIQ "H2'" "C2'" "C1'" 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
PIQ CONST_1 HN2 N C2 N3 -179.920 0.000 0
PIQ CONST_2 N C2 N1 C7A 180.000 0.000 0
PIQ CONST_3 N C2 N3 C3A 180.000 0.000 0
PIQ CONST_4 C2 N3 C3A N4 180.000 0.000 0
PIQ CONST_5 N3 C3A C7A N1 0.000 0.000 0
PIQ CONST_6 C3A C7A C7 C6 0.000 0.000 0
PIQ CONST_7 C3A C7A N1 CM 180.000 0.000 0
PIQ var_1 C7A N1 CM HM1 -90.224 20.000 1
PIQ CONST_8 N3 C3A N4 C5 180.000 0.000 0
PIQ CONST_9 C3A N4 C5 C6 0.000 0.000 0
PIQ CONST_10 N4 C5 C6 "C1'" 180.000 0.000 0
PIQ CONST_11 C5 C6 C7 C7A 0.000 0.000 0
PIQ CONST_12 C5 C6 "C1'" "C6'" 180.000 0.000 0
PIQ CONST_13 C6 "C1'" "C2'" "C3'" 180.000 0.000 0
PIQ CONST_14 C6 "C1'" "C6'" "C5'" 180.000 0.000 0
PIQ CONST_15 "C1'" "C6'" "C5'" "C4'" 0.000 0.000 0
PIQ CONST_16 "C6'" "C5'" "C4'" "C3'" 0.000 0.000 0
PIQ CONST_17 "C5'" "C4'" "C3'" "C2'" 0.000 0.000 0
PIQ CONST_18 "C4'" "C3'" "C2'" "C1'" 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
PIQ plan-1 N 0.020
PIQ plan-1 C2 0.020
PIQ plan-1 HN1 0.020
PIQ plan-1 HN2 0.020
PIQ plan-2 C2 0.020
PIQ plan-2 N 0.020
PIQ plan-2 N1 0.020
PIQ plan-2 N3 0.020
PIQ plan-2 C7A 0.020
PIQ plan-2 CM 0.020
PIQ plan-2 C7 0.020
PIQ plan-2 C3A 0.020
PIQ plan-2 C6 0.020
PIQ plan-2 N4 0.020
PIQ plan-2 C5 0.020
PIQ plan-2 H7 0.020
PIQ plan-2 "C1'" 0.020
PIQ plan-2 H5 0.020
PIQ plan-2 HN1 0.020
PIQ plan-2 HN2 0.020
PIQ plan-3 "C1'" 0.020
PIQ plan-3 C6 0.020
PIQ plan-3 "C2'" 0.020
PIQ plan-3 "C6'" 0.020
PIQ plan-3 "C3'" 0.020
PIQ plan-3 "C4'" 0.020
PIQ plan-3 "C5'" 0.020
PIQ plan-3 "H2'" 0.020
PIQ plan-3 "H3'" 0.020
PIQ plan-3 "H4'" 0.020
PIQ plan-3 "H5'" 0.020
PIQ plan-3 "H6'" 0.020
# ------------------------------------------------------
|
