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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
HPR HPR '6-HYDROXY-7,8-DIHYDRO PURINE NUCLEOS' non-polymer 33 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HPR
#
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
HPR "O5'" O OH1 0.000 0.000 0.000 0.000
HPR "HO5'" H H 0.000 0.854 -0.446 0.077
HPR "C5'" C CH2 0.000 -0.961 -0.671 0.816
HPR "H5'1" H H 0.000 -0.631 -0.651 1.857
HPR "H5'2" H H 0.000 -1.058 -1.707 0.486
HPR "C4'" C CH1 0.000 -2.314 0.033 0.695
HPR "H4'" H H 0.000 -2.234 1.082 1.012
HPR "C3'" C CH1 0.000 -3.392 -0.706 1.526
HPR "H3'" H H 0.000 -3.246 -1.794 1.476
HPR "O3'" O OH1 0.000 -3.394 -0.255 2.883
HPR "HO3'" H H 0.000 -2.571 -0.525 3.313
HPR "C2'" C CH1 0.000 -4.698 -0.291 0.804
HPR "H2'" H H 0.000 -5.384 -1.146 0.729
HPR "O2'" O OH1 0.000 -5.326 0.793 1.490
HPR "HO2'" H H 0.000 -5.611 0.498 2.365
HPR "O4'" O O2 0.000 -2.812 -0.051 -0.658
HPR "C1'" C CH1 0.000 -4.234 0.152 -0.596
HPR "H1'" H H 0.000 -4.466 1.216 -0.748
HPR N9 N NT 0.000 -4.899 -0.655 -1.625
HPR C4 C CR6 0.000 -6.246 -0.305 -1.600
HPR N3 N NRD6 0.000 -7.119 -0.208 -0.600
HPR C2 C CR16 0.000 -8.367 0.147 -0.826
HPR H2 H H 0.000 -9.051 0.219 0.011
HPR C8 C CH2 0.000 -4.390 -0.181 -2.933
HPR H81 H H 0.000 -3.639 -0.851 -3.357
HPR H82 H H 0.000 -3.986 0.832 -2.882
HPR N7 N NH1 0.000 -5.600 -0.189 -3.788
HPR HN7 H H 0.000 -5.643 -0.291 -4.792
HPR C5 C CR6 0.000 -6.676 -0.024 -2.897
HPR C6 C CR6 0.000 -8.004 0.346 -3.091
HPR N1 N NRD6 0.000 -8.810 0.419 -2.037
HPR O6 O OH1 0.000 -8.467 0.627 -4.335
HPR HO6 H H 0.000 -8.804 -0.182 -4.742
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
HPR "O5'" n/a "C5'" START
HPR "HO5'" "O5'" . .
HPR "C5'" "O5'" "C4'" .
HPR "H5'1" "C5'" . .
HPR "H5'2" "C5'" . .
HPR "C4'" "C5'" "O4'" .
HPR "H4'" "C4'" . .
HPR "C3'" "C4'" "C2'" .
HPR "H3'" "C3'" . .
HPR "O3'" "C3'" "HO3'" .
HPR "HO3'" "O3'" . .
HPR "C2'" "C3'" "O2'" .
HPR "H2'" "C2'" . .
HPR "O2'" "C2'" "HO2'" .
HPR "HO2'" "O2'" . .
HPR "O4'" "C4'" "C1'" .
HPR "C1'" "O4'" N9 .
HPR "H1'" "C1'" . .
HPR N9 "C1'" C8 .
HPR C4 N9 N3 .
HPR N3 C4 C2 .
HPR C2 N3 H2 .
HPR H2 C2 . .
HPR C8 N9 N7 .
HPR H81 C8 . .
HPR H82 C8 . .
HPR N7 C8 C5 .
HPR HN7 N7 . .
HPR C5 N7 C6 .
HPR C6 C5 O6 .
HPR N1 C6 . .
HPR O6 C6 HO6 .
HPR HO6 O6 . END
HPR N1 C2 . ADD
HPR C4 C5 . ADD
HPR "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
HPR N1 C2 double 1.337 0.020
HPR N1 C6 single 1.350 0.020
HPR C2 N3 single 1.337 0.020
HPR H2 C2 single 1.083 0.020
HPR N3 C4 double 1.350 0.020
HPR C4 C5 single 1.487 0.020
HPR C4 N9 single 1.405 0.020
HPR C6 C5 double 1.487 0.020
HPR C5 N7 single 1.350 0.020
HPR O6 C6 single 1.362 0.020
HPR HO6 O6 single 0.967 0.020
HPR N7 C8 single 1.450 0.020
HPR HN7 N7 single 1.010 0.020
HPR C8 N9 single 1.469 0.020
HPR H81 C8 single 1.092 0.020
HPR H82 C8 single 1.092 0.020
HPR N9 "C1'" single 1.469 0.020
HPR "C1'" "C2'" single 1.524 0.020
HPR "C1'" "O4'" single 1.426 0.020
HPR "H1'" "C1'" single 1.099 0.020
HPR "O2'" "C2'" single 1.432 0.020
HPR "C2'" "C3'" single 1.524 0.020
HPR "H2'" "C2'" single 1.099 0.020
HPR "HO2'" "O2'" single 0.967 0.020
HPR "O3'" "C3'" single 1.432 0.020
HPR "C3'" "C4'" single 1.524 0.020
HPR "H3'" "C3'" single 1.099 0.020
HPR "HO3'" "O3'" single 0.967 0.020
HPR "O4'" "C4'" single 1.426 0.020
HPR "C4'" "C5'" single 1.524 0.020
HPR "H4'" "C4'" single 1.099 0.020
HPR "C5'" "O5'" single 1.432 0.020
HPR "H5'1" "C5'" single 1.092 0.020
HPR "H5'2" "C5'" single 1.092 0.020
HPR "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
HPR "HO5'" "O5'" "C5'" 109.470 3.000
HPR "O5'" "C5'" "H5'1" 109.470 3.000
HPR "O5'" "C5'" "H5'2" 109.470 3.000
HPR "O5'" "C5'" "C4'" 109.470 3.000
HPR "H5'1" "C5'" "H5'2" 107.900 3.000
HPR "H5'1" "C5'" "C4'" 109.470 3.000
HPR "H5'2" "C5'" "C4'" 109.470 3.000
HPR "C5'" "C4'" "H4'" 108.340 3.000
HPR "C5'" "C4'" "C3'" 111.000 3.000
HPR "C5'" "C4'" "O4'" 109.470 3.000
HPR "H4'" "C4'" "C3'" 108.340 3.000
HPR "H4'" "C4'" "O4'" 109.470 3.000
HPR "C3'" "C4'" "O4'" 109.470 3.000
HPR "C4'" "C3'" "H3'" 108.340 3.000
HPR "C4'" "C3'" "O3'" 109.470 3.000
HPR "C4'" "C3'" "C2'" 111.000 3.000
HPR "H3'" "C3'" "O3'" 109.470 3.000
HPR "H3'" "C3'" "C2'" 108.340 3.000
HPR "O3'" "C3'" "C2'" 109.470 3.000
HPR "C3'" "O3'" "HO3'" 109.470 3.000
HPR "C3'" "C2'" "H2'" 108.340 3.000
HPR "C3'" "C2'" "O2'" 109.470 3.000
HPR "C3'" "C2'" "C1'" 111.000 3.000
HPR "H2'" "C2'" "O2'" 109.470 3.000
HPR "H2'" "C2'" "C1'" 108.340 3.000
HPR "O2'" "C2'" "C1'" 109.470 3.000
HPR "C2'" "O2'" "HO2'" 109.470 3.000
HPR "C4'" "O4'" "C1'" 111.800 3.000
HPR "O4'" "C1'" "H1'" 109.470 3.000
HPR "O4'" "C1'" N9 109.500 3.000
HPR "O4'" "C1'" "C2'" 109.470 3.000
HPR "H1'" "C1'" N9 109.500 3.000
HPR "H1'" "C1'" "C2'" 108.340 3.000
HPR N9 "C1'" "C2'" 109.500 3.000
HPR "C1'" N9 C4 109.500 3.000
HPR "C1'" N9 C8 109.470 3.000
HPR C4 N9 C8 109.500 3.000
HPR N9 C4 N3 120.000 3.000
HPR N9 C4 C5 120.000 3.000
HPR N3 C4 C5 120.000 3.000
HPR C4 N3 C2 120.000 3.000
HPR N3 C2 H2 120.000 3.000
HPR N3 C2 N1 120.000 3.000
HPR H2 C2 N1 120.000 3.000
HPR N9 C8 H81 109.470 3.000
HPR N9 C8 H82 109.470 3.000
HPR N9 C8 N7 109.500 3.000
HPR H81 C8 H82 107.900 3.000
HPR H81 C8 N7 109.470 3.000
HPR H82 C8 N7 109.470 3.000
HPR C8 N7 HN7 118.500 3.000
HPR C8 N7 C5 120.000 3.000
HPR HN7 N7 C5 120.000 3.000
HPR N7 C5 C6 120.000 3.000
HPR N7 C5 C4 120.000 3.000
HPR C6 C5 C4 120.000 3.000
HPR C5 C6 N1 120.000 3.000
HPR C5 C6 O6 120.000 3.000
HPR N1 C6 O6 120.000 3.000
HPR C6 N1 C2 120.000 3.000
HPR C6 O6 HO6 109.470 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
HPR var_1 "HO5'" "O5'" "C5'" "C4'" -179.982 20.000 1
HPR var_2 "O5'" "C5'" "C4'" "O4'" 63.519 20.000 3
HPR var_3 "C5'" "C4'" "C3'" "C2'" -150.000 20.000 3
HPR var_4 "C4'" "C3'" "O3'" "HO3'" -67.257 20.000 1
HPR var_5 "C4'" "C3'" "C2'" "O2'" -90.000 20.000 3
HPR var_6 "C3'" "C2'" "O2'" "HO2'" -65.125 20.000 1
HPR var_7 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
HPR var_8 "C4'" "O4'" "C1'" N9 -150.000 20.000 1
HPR var_9 "O4'" "C1'" "C2'" "C3'" 0.000 20.000 3
HPR var_10 "O4'" "C1'" N9 C8 -61.477 20.000 1
HPR var_11 "C1'" N9 C4 N3 -60.000 20.000 1
HPR CONST_1 N9 C4 C5 N7 0.000 0.000 0
HPR CONST_2 N9 C4 N3 C2 180.000 0.000 0
HPR CONST_3 C4 N3 C2 N1 0.000 0.000 0
HPR var_12 "C1'" N9 C8 N7 -150.000 20.000 1
HPR var_13 N9 C8 N7 C5 30.000 20.000 3
HPR var_14 C8 N7 C5 C6 150.000 20.000 1
HPR CONST_4 N7 C5 C6 O6 0.000 0.000 0
HPR CONST_5 C5 C6 N1 C2 0.000 0.000 0
HPR CONST_6 C6 N1 C2 N3 0.000 0.000 0
HPR var_15 C5 C6 O6 HO6 90.056 20.000 1
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
HPR chir_01 N9 C4 C8 "C1'" negativ
HPR chir_02 "C1'" N9 "C2'" "O4'" negativ
HPR chir_03 "C2'" "C1'" "O2'" "C3'" positiv
HPR chir_04 "C3'" "C2'" "O3'" "C4'" positiv
HPR chir_05 "C4'" "C3'" "O4'" "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
HPR plan-1 N1 0.020
HPR plan-1 C2 0.020
HPR plan-1 C6 0.020
HPR plan-1 N3 0.020
HPR plan-1 C4 0.020
HPR plan-1 C5 0.020
HPR plan-1 H2 0.020
HPR plan-1 N9 0.020
HPR plan-1 N7 0.020
HPR plan-1 O6 0.020
HPR plan-1 HN7 0.020
HPR plan-2 N7 0.020
HPR plan-2 C5 0.020
HPR plan-2 C8 0.020
HPR plan-2 HN7 0.020
# ------------------------------------------------------
|
