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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
PIR PIR '2-(4-AMINO-PHENYL)-5-HYDROXYMETHYL-P' non-polymer 32 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PIR
#
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
PIR "O5'" O OH1 0.000 0.000 0.000 0.000
PIR "HO5'" H H 0.000 0.819 0.507 0.076
PIR "C5'" C CH2 0.000 -0.957 0.754 -0.744
PIR "H5'1" H H 0.000 -0.560 0.962 -1.740
PIR "H5'2" H H 0.000 -1.157 1.696 -0.229
PIR "C4'" C CH1 0.000 -2.255 -0.047 -0.868
PIR "H4'" H H 0.000 -2.073 -0.991 -1.400
PIR "C3'" C CH1 0.000 -3.335 0.780 -1.596
PIR "H3'" H H 0.000 -3.124 1.854 -1.497
PIR "O3'" O OH1 0.000 -3.396 0.412 -2.975
PIR "HO3'" H H 0.000 -4.075 0.938 -3.418
PIR "C2'" C CH1 0.000 -4.660 0.424 -0.887
PIR "H2'" H H 0.000 -5.104 1.323 -0.438
PIR "O2'" O OH1 0.000 -5.573 -0.170 -1.811
PIR "HO2'" H H 0.000 -5.773 0.461 -2.516
PIR "N4'" N NH1 0.000 -2.830 -0.313 0.476
PIR "HN4'" H H 0.000 -2.352 -0.309 1.366
PIR "C1'" C CH1 0.000 -4.266 -0.585 0.212
PIR "H1'" H H 0.000 -4.400 -1.615 -0.147
PIR C2 C CR6 0.000 -5.083 -0.353 1.456
PIR C3 C CR16 0.000 -5.865 -1.372 1.967
PIR H3 H H 0.000 -5.889 -2.335 1.472
PIR C4 C CR16 0.000 -6.615 -1.163 3.107
PIR H4 H H 0.000 -7.228 -1.962 3.506
PIR C5 C CR6 0.000 -6.583 0.071 3.742
PIR N5 N NH2 0.000 -7.340 0.287 4.895
PIR HN52 H H 0.000 -7.921 -0.454 5.282
PIR HN51 H H 0.000 -7.323 1.188 5.368
PIR C6 C CR16 0.000 -5.799 1.094 3.223
PIR H6 H H 0.000 -5.778 2.061 3.710
PIR C1 C CR16 0.000 -5.047 0.877 2.085
PIR H1 H H 0.000 -4.429 1.671 1.684
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
PIR "O5'" n/a "C5'" START
PIR "HO5'" "O5'" . .
PIR "C5'" "O5'" "C4'" .
PIR "H5'1" "C5'" . .
PIR "H5'2" "C5'" . .
PIR "C4'" "C5'" "N4'" .
PIR "H4'" "C4'" . .
PIR "C3'" "C4'" "C2'" .
PIR "H3'" "C3'" . .
PIR "O3'" "C3'" "HO3'" .
PIR "HO3'" "O3'" . .
PIR "C2'" "C3'" "O2'" .
PIR "H2'" "C2'" . .
PIR "O2'" "C2'" "HO2'" .
PIR "HO2'" "O2'" . .
PIR "N4'" "C4'" "C1'" .
PIR "HN4'" "N4'" . .
PIR "C1'" "N4'" C2 .
PIR "H1'" "C1'" . .
PIR C2 "C1'" C3 .
PIR C3 C2 C4 .
PIR H3 C3 . .
PIR C4 C3 C5 .
PIR H4 C4 . .
PIR C5 C4 C6 .
PIR N5 C5 HN51 .
PIR HN52 N5 . .
PIR HN51 N5 . .
PIR C6 C5 C1 .
PIR H6 C6 . .
PIR C1 C6 H1 .
PIR H1 C1 . END
PIR C1 C2 . ADD
PIR "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
PIR C1 C2 double 1.390 0.020
PIR C1 C6 single 1.390 0.020
PIR H1 C1 single 1.083 0.020
PIR C3 C2 single 1.390 0.020
PIR C2 "C1'" single 1.480 0.020
PIR C4 C3 double 1.390 0.020
PIR H3 C3 single 1.083 0.020
PIR C5 C4 single 1.390 0.020
PIR H4 C4 single 1.083 0.020
PIR N5 C5 single 1.355 0.020
PIR C6 C5 double 1.390 0.020
PIR HN51 N5 single 1.010 0.020
PIR HN52 N5 single 1.010 0.020
PIR H6 C6 single 1.083 0.020
PIR "C1'" "C2'" single 1.524 0.020
PIR "C1'" "N4'" single 1.450 0.020
PIR "H1'" "C1'" single 1.099 0.020
PIR "O2'" "C2'" single 1.432 0.020
PIR "C2'" "C3'" single 1.524 0.020
PIR "H2'" "C2'" single 1.099 0.020
PIR "HO2'" "O2'" single 0.967 0.020
PIR "O3'" "C3'" single 1.432 0.020
PIR "C3'" "C4'" single 1.524 0.020
PIR "H3'" "C3'" single 1.099 0.020
PIR "HO3'" "O3'" single 0.967 0.020
PIR "N4'" "C4'" single 1.450 0.020
PIR "C4'" "C5'" single 1.524 0.020
PIR "H4'" "C4'" single 1.099 0.020
PIR "HN4'" "N4'" single 1.010 0.020
PIR "C5'" "O5'" single 1.432 0.020
PIR "H5'1" "C5'" single 1.092 0.020
PIR "H5'2" "C5'" single 1.092 0.020
PIR "HO5'" "O5'" single 0.967 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
PIR "HO5'" "O5'" "C5'" 109.470 3.000
PIR "O5'" "C5'" "H5'1" 109.470 3.000
PIR "O5'" "C5'" "H5'2" 109.470 3.000
PIR "O5'" "C5'" "C4'" 109.470 3.000
PIR "H5'1" "C5'" "H5'2" 107.900 3.000
PIR "H5'1" "C5'" "C4'" 109.470 3.000
PIR "H5'2" "C5'" "C4'" 109.470 3.000
PIR "C5'" "C4'" "H4'" 108.340 3.000
PIR "C5'" "C4'" "C3'" 111.000 3.000
PIR "C5'" "C4'" "N4'" 110.000 3.000
PIR "H4'" "C4'" "C3'" 108.340 3.000
PIR "H4'" "C4'" "N4'" 108.550 3.000
PIR "C3'" "C4'" "N4'" 110.000 3.000
PIR "C4'" "C3'" "H3'" 108.340 3.000
PIR "C4'" "C3'" "O3'" 109.470 3.000
PIR "C4'" "C3'" "C2'" 111.000 3.000
PIR "H3'" "C3'" "O3'" 109.470 3.000
PIR "H3'" "C3'" "C2'" 108.340 3.000
PIR "O3'" "C3'" "C2'" 109.470 3.000
PIR "C3'" "O3'" "HO3'" 109.470 3.000
PIR "C3'" "C2'" "H2'" 108.340 3.000
PIR "C3'" "C2'" "O2'" 109.470 3.000
PIR "C3'" "C2'" "C1'" 111.000 3.000
PIR "H2'" "C2'" "O2'" 109.470 3.000
PIR "H2'" "C2'" "C1'" 108.340 3.000
PIR "O2'" "C2'" "C1'" 109.470 3.000
PIR "C2'" "O2'" "HO2'" 109.470 3.000
PIR "C4'" "N4'" "HN4'" 118.500 3.000
PIR "C4'" "N4'" "C1'" 120.000 3.000
PIR "HN4'" "N4'" "C1'" 118.500 3.000
PIR "N4'" "C1'" "H1'" 108.550 3.000
PIR "N4'" "C1'" C2 109.470 3.000
PIR "N4'" "C1'" "C2'" 110.000 3.000
PIR "H1'" "C1'" C2 109.470 3.000
PIR "H1'" "C1'" "C2'" 108.340 3.000
PIR C2 "C1'" "C2'" 109.470 3.000
PIR "C1'" C2 C3 120.000 3.000
PIR "C1'" C2 C1 120.000 3.000
PIR C3 C2 C1 120.000 3.000
PIR C2 C3 H3 120.000 3.000
PIR C2 C3 C4 120.000 3.000
PIR H3 C3 C4 120.000 3.000
PIR C3 C4 H4 120.000 3.000
PIR C3 C4 C5 120.000 3.000
PIR H4 C4 C5 120.000 3.000
PIR C4 C5 N5 120.000 3.000
PIR C4 C5 C6 120.000 3.000
PIR N5 C5 C6 120.000 3.000
PIR C5 N5 HN52 120.000 3.000
PIR C5 N5 HN51 120.000 3.000
PIR HN52 N5 HN51 120.000 3.000
PIR C5 C6 H6 120.000 3.000
PIR C5 C6 C1 120.000 3.000
PIR H6 C6 C1 120.000 3.000
PIR C6 C1 H1 120.000 3.000
PIR C6 C1 C2 120.000 3.000
PIR H1 C1 C2 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
PIR var_1 "HO5'" "O5'" "C5'" "C4'" 179.964 20.000 1
PIR var_2 "O5'" "C5'" "C4'" "N4'" 61.362 20.000 3
PIR var_3 "C5'" "C4'" "C3'" "C2'" -150.000 20.000 3
PIR var_4 "C4'" "C3'" "O3'" "HO3'" 179.994 20.000 1
PIR var_5 "C4'" "C3'" "C2'" "O2'" -120.000 20.000 3
PIR var_6 "C3'" "C2'" "O2'" "HO2'" -61.406 20.000 1
PIR var_7 "C5'" "C4'" "N4'" "C1'" 150.000 20.000 3
PIR var_8 "C4'" "N4'" "C1'" C2 -150.000 20.000 3
PIR var_9 "N4'" "C1'" "C2'" "C3'" 30.000 20.000 3
PIR var_10 "N4'" "C1'" C2 C3 -123.003 20.000 1
PIR CONST_1 "C1'" C2 C3 C4 180.000 0.000 0
PIR CONST_2 C2 C3 C4 C5 0.000 0.000 0
PIR CONST_3 C3 C4 C5 C6 0.000 0.000 0
PIR CONST_4 C4 C5 N5 HN51 179.976 0.000 0
PIR CONST_5 C4 C5 C6 C1 0.000 0.000 0
PIR CONST_6 C5 C6 C1 C2 0.000 0.000 0
PIR CONST_7 C6 C1 C2 "C1'" 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
PIR chir_01 "C1'" C2 "C2'" "N4'" negativ
PIR chir_02 "C2'" "C1'" "O2'" "C3'" positiv
PIR chir_03 "C3'" "C2'" "O3'" "C4'" positiv
PIR chir_04 "C4'" "C3'" "N4'" "C5'" positiv
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
PIR plan-1 C1 0.020
PIR plan-1 C2 0.020
PIR plan-1 C6 0.020
PIR plan-1 H1 0.020
PIR plan-1 C3 0.020
PIR plan-1 C4 0.020
PIR plan-1 C5 0.020
PIR plan-1 "C1'" 0.020
PIR plan-1 H3 0.020
PIR plan-1 H4 0.020
PIR plan-1 N5 0.020
PIR plan-1 H6 0.020
PIR plan-1 HN52 0.020
PIR plan-1 HN51 0.020
PIR plan-2 N5 0.020
PIR plan-2 C5 0.020
PIR plan-2 HN51 0.020
PIR plan-2 HN52 0.020
PIR plan-3 "N4'" 0.020
PIR plan-3 "C1'" 0.020
PIR plan-3 "C4'" 0.020
PIR plan-3 "HN4'" 0.020
# ------------------------------------------------------
|
