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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
RPL RPL '. ' non-polymer 49 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RPL
#
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
RPL OKA O OC -0.500 0.000 0.000 0.000
RPL C9A C C 0.000 -0.677 -1.042 0.141
RPL OJA O OC -0.500 -0.249 -1.972 0.860
RPL C8A C CH1 0.000 -2.006 -1.178 -0.556
RPL H81 H H 0.000 -1.989 -0.603 -1.492
RPL NAA N NT 0.000 -2.259 -2.593 -0.853
RPL CBA C CH2 0.000 -1.165 -3.043 -1.724
RPL H111 H H 0.000 -1.310 -4.096 -1.975
RPL H112 H H 0.000 -0.213 -2.922 -1.203
RPL OBA O OH1 0.000 -1.157 -2.264 -2.922
RPL H11 H H 0.000 -0.436 -2.561 -3.494
RPL OAA O OH1 0.000 -2.120 -3.321 0.407
RPL H10 H H 0.000 -2.824 -3.053 1.013
RPL C7A C CH2 0.000 -3.115 -0.642 0.352
RPL H71 H H 0.000 -2.924 0.410 0.575
RPL H72 H H 0.000 -3.130 -1.214 1.282
RPL C6A C CH2 0.000 -4.464 -0.779 -0.355
RPL H61 H H 0.000 -4.652 -1.831 -0.579
RPL H62 H H 0.000 -4.446 -0.208 -1.286
RPL C5A C CH2 0.000 -5.573 -0.244 0.552
RPL H51 H H 0.000 -5.383 0.808 0.776
RPL H52 H H 0.000 -5.588 -0.815 1.483
RPL N3 N NR5 0.000 -6.865 -0.375 -0.125
RPL C2 C CR5 0.000 -7.657 -1.450 -0.033
RPL O2 O O 0.000 -7.385 -2.436 0.626
RPL N1 N NR15 0.000 -8.788 -1.318 -0.753
RPL HN1 H H 0.000 -9.555 -2.014 -0.841
RPL C4 C CR5 0.000 -7.408 0.575 -0.915
RPL O4 O O 0.000 -6.937 1.657 -1.192
RPL "C1'" C CT 0.000 -8.721 0.002 -1.386
RPL "O4'" O O2 0.000 -9.815 0.825 -0.993
RPL "C2'" C CH1 0.000 -8.740 -0.131 -2.917
RPL H2 H H 0.000 -8.505 -1.160 -3.224
RPL "O2'" O OH1 0.000 -7.839 0.799 -3.522
RPL "HO2'" H H 0.000 -7.936 0.762 -4.483
RPL "C3'" C CH1 0.000 -10.215 0.225 -3.254
RPL H3 H H 0.000 -10.867 -0.653 -3.153
RPL "O3'" O OH1 0.000 -10.321 0.796 -4.561
RPL "HO3'" H H 0.000 -11.226 1.107 -4.704
RPL "C4'" C CH1 0.000 -10.523 1.277 -2.160
RPL H4 H H 0.000 -10.157 2.267 -2.468
RPL "C5'" C CH2 0.000 -12.027 1.332 -1.880
RPL "H5'2" H H 0.000 -12.378 0.340 -1.588
RPL "H5'1" H H 0.000 -12.553 1.652 -2.782
RPL "O5'" O O2 0.000 -12.282 2.259 -0.825
RPL P P P 0.000 -13.874 2.265 -0.586
RPL O1P O OP -0.666 -14.331 0.875 -0.201
RPL O2P O OP -0.666 -14.214 3.233 0.526
RPL O3P O OP -0.666 -14.575 2.692 -1.857
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
RPL OKA n/a C9A START
RPL C9A OKA C8A .
RPL OJA C9A . .
RPL C8A C9A C7A .
RPL H81 C8A . .
RPL NAA C8A OAA .
RPL CBA NAA OBA .
RPL H111 CBA . .
RPL H112 CBA . .
RPL OBA CBA H11 .
RPL H11 OBA . .
RPL OAA NAA H10 .
RPL H10 OAA . .
RPL C7A C8A C6A .
RPL H71 C7A . .
RPL H72 C7A . .
RPL C6A C7A C5A .
RPL H61 C6A . .
RPL H62 C6A . .
RPL C5A C6A N3 .
RPL H51 C5A . .
RPL H52 C5A . .
RPL N3 C5A C4 .
RPL C2 N3 N1 .
RPL O2 C2 . .
RPL N1 C2 HN1 .
RPL HN1 N1 . .
RPL C4 N3 "C1'" .
RPL O4 C4 . .
RPL "C1'" C4 "C2'" .
RPL "O4'" "C1'" . .
RPL "C2'" "C1'" "C3'" .
RPL H2 "C2'" . .
RPL "O2'" "C2'" "HO2'" .
RPL "HO2'" "O2'" . .
RPL "C3'" "C2'" "C4'" .
RPL H3 "C3'" . .
RPL "O3'" "C3'" "HO3'" .
RPL "HO3'" "O3'" . .
RPL "C4'" "C3'" "C5'" .
RPL H4 "C4'" . .
RPL "C5'" "C4'" "O5'" .
RPL "H5'2" "C5'" . .
RPL "H5'1" "C5'" . .
RPL "O5'" "C5'" P .
RPL P "O5'" O3P .
RPL O1P P . .
RPL O2P P . .
RPL O3P P . END
RPL "C4'" "O4'" . ADD
RPL "C1'" N1 . 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
RPL O1P P deloc 1.510 0.020
RPL O2P P deloc 1.510 0.020
RPL O3P P deloc 1.510 0.020
RPL P "O5'" single 1.610 0.020
RPL "O5'" "C5'" single 1.426 0.020
RPL "C5'" "C4'" single 1.524 0.020
RPL "H5'1" "C5'" single 1.092 0.020
RPL "H5'2" "C5'" single 1.092 0.020
RPL "C4'" "O4'" single 1.426 0.020
RPL "C4'" "C3'" single 1.524 0.020
RPL H4 "C4'" single 1.099 0.020
RPL "O4'" "C1'" single 1.426 0.020
RPL "O3'" "C3'" single 1.432 0.020
RPL "C3'" "C2'" single 1.524 0.020
RPL H3 "C3'" single 1.099 0.020
RPL "HO3'" "O3'" single 0.967 0.020
RPL "O2'" "C2'" single 1.432 0.020
RPL "C2'" "C1'" single 1.524 0.020
RPL H2 "C2'" single 1.099 0.020
RPL "HO2'" "O2'" single 0.967 0.020
RPL "C1'" N1 single 1.462 0.020
RPL "C1'" C4 single 1.500 0.020
RPL N1 C2 single 1.340 0.020
RPL HN1 N1 single 1.040 0.020
RPL O2 C2 double 1.285 0.020
RPL C2 N3 single 1.337 0.020
RPL C4 N3 single 1.337 0.020
RPL N3 C5A single 1.462 0.020
RPL O4 C4 double 1.285 0.020
RPL C5A C6A single 1.524 0.020
RPL H51 C5A single 1.092 0.020
RPL H52 C5A single 1.092 0.020
RPL C6A C7A single 1.524 0.020
RPL H61 C6A single 1.092 0.020
RPL H62 C6A single 1.092 0.020
RPL C7A C8A single 1.524 0.020
RPL H71 C7A single 1.092 0.020
RPL H72 C7A single 1.092 0.020
RPL C8A C9A single 1.500 0.020
RPL NAA C8A single 1.469 0.020
RPL H81 C8A single 1.099 0.020
RPL OJA C9A deloc 1.250 0.020
RPL C9A OKA deloc 1.250 0.020
RPL OAA NAA single 1.460 0.020
RPL CBA NAA single 1.469 0.020
RPL H10 OAA single 0.967 0.020
RPL OBA CBA single 1.432 0.020
RPL H111 CBA single 1.092 0.020
RPL H112 CBA single 1.092 0.020
RPL H11 OBA 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
RPL OKA C9A OJA 123.000 3.000
RPL OKA C9A C8A 118.500 3.000
RPL OJA C9A C8A 118.500 3.000
RPL C9A C8A H81 108.810 3.000
RPL C9A C8A NAA 109.500 3.000
RPL C9A C8A C7A 109.470 3.000
RPL H81 C8A NAA 109.500 3.000
RPL H81 C8A C7A 108.340 3.000
RPL NAA C8A C7A 109.500 3.000
RPL C8A NAA CBA 109.470 3.000
RPL C8A NAA OAA 109.500 3.000
RPL CBA NAA OAA 109.500 3.000
RPL NAA CBA H111 109.470 3.000
RPL NAA CBA H112 109.470 3.000
RPL NAA CBA OBA 109.500 3.000
RPL H111 CBA H112 107.900 3.000
RPL H111 CBA OBA 109.470 3.000
RPL H112 CBA OBA 109.470 3.000
RPL CBA OBA H11 109.470 3.000
RPL NAA OAA H10 109.470 3.000
RPL C8A C7A H71 109.470 3.000
RPL C8A C7A H72 109.470 3.000
RPL C8A C7A C6A 111.000 3.000
RPL H71 C7A H72 107.900 3.000
RPL H71 C7A C6A 109.470 3.000
RPL H72 C7A C6A 109.470 3.000
RPL C7A C6A H61 109.470 3.000
RPL C7A C6A H62 109.470 3.000
RPL C7A C6A C5A 111.000 3.000
RPL H61 C6A H62 107.900 3.000
RPL H61 C6A C5A 109.470 3.000
RPL H62 C6A C5A 109.470 3.000
RPL C6A C5A H51 109.470 3.000
RPL C6A C5A H52 109.470 3.000
RPL C6A C5A N3 109.500 3.000
RPL H51 C5A H52 107.900 3.000
RPL H51 C5A N3 109.500 3.000
RPL H52 C5A N3 109.500 3.000
RPL C5A N3 C2 126.000 3.000
RPL C5A N3 C4 126.000 3.000
RPL C2 N3 C4 108.000 3.000
RPL N3 C2 O2 108.000 3.000
RPL N3 C2 N1 108.000 3.000
RPL O2 C2 N1 108.000 3.000
RPL C2 N1 HN1 126.000 3.000
RPL C2 N1 "C1'" 108.000 3.000
RPL HN1 N1 "C1'" 108.000 3.000
RPL N3 C4 O4 108.000 3.000
RPL N3 C4 "C1'" 108.000 3.000
RPL O4 C4 "C1'" 108.000 3.000
RPL C4 "C1'" "O4'" 109.500 3.000
RPL C4 "C1'" "C2'" 109.470 3.000
RPL C4 "C1'" N1 109.500 3.000
RPL "O4'" "C1'" "C2'" 109.470 3.000
RPL "O4'" "C1'" N1 109.500 3.000
RPL "C2'" "C1'" N1 109.500 3.000
RPL "C1'" "O4'" "C4'" 111.800 3.000
RPL "C1'" "C2'" H2 108.340 3.000
RPL "C1'" "C2'" "O2'" 109.470 3.000
RPL "C1'" "C2'" "C3'" 111.000 3.000
RPL H2 "C2'" "O2'" 109.470 3.000
RPL H2 "C2'" "C3'" 108.340 3.000
RPL "O2'" "C2'" "C3'" 109.470 3.000
RPL "C2'" "O2'" "HO2'" 109.470 3.000
RPL "C2'" "C3'" H3 108.340 3.000
RPL "C2'" "C3'" "O3'" 109.470 3.000
RPL "C2'" "C3'" "C4'" 111.000 3.000
RPL H3 "C3'" "O3'" 109.470 3.000
RPL H3 "C3'" "C4'" 108.340 3.000
RPL "O3'" "C3'" "C4'" 109.470 3.000
RPL "C3'" "O3'" "HO3'" 109.470 3.000
RPL "C3'" "C4'" H4 108.340 3.000
RPL "C3'" "C4'" "C5'" 111.000 3.000
RPL "C3'" "C4'" "O4'" 109.470 3.000
RPL H4 "C4'" "C5'" 108.340 3.000
RPL H4 "C4'" "O4'" 109.470 3.000
RPL "C5'" "C4'" "O4'" 109.470 3.000
RPL "C4'" "C5'" "H5'2" 109.470 3.000
RPL "C4'" "C5'" "H5'1" 109.470 3.000
RPL "C4'" "C5'" "O5'" 109.470 3.000
RPL "H5'2" "C5'" "H5'1" 107.900 3.000
RPL "H5'2" "C5'" "O5'" 109.470 3.000
RPL "H5'1" "C5'" "O5'" 109.470 3.000
RPL "C5'" "O5'" P 120.500 3.000
RPL "O5'" P O1P 108.200 3.000
RPL "O5'" P O2P 108.200 3.000
RPL "O5'" P O3P 108.200 3.000
RPL O1P P O2P 119.900 3.000
RPL O1P P O3P 119.900 3.000
RPL O2P P O3P 119.900 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
RPL var_1 OKA C9A C8A C7A -90.028 20.000 3
RPL var_2 C9A C8A NAA OAA 53.759 20.000 1
RPL var_3 C8A NAA CBA OBA -59.925 20.000 1
RPL var_4 NAA CBA OBA H11 179.968 20.000 1
RPL var_5 C8A NAA OAA H10 66.192 20.000 1
RPL var_6 C9A C8A C7A C6A 179.994 20.000 3
RPL var_7 C8A C7A C6A C5A 180.000 20.000 3
RPL var_8 C7A C6A C5A N3 -180.000 20.000 3
RPL var_9 C6A C5A N3 C4 -90.184 20.000 1
RPL CONST_1 C5A N3 C2 N1 180.000 0.000 0
RPL CONST_2 N3 C2 N1 "C1'" 0.000 0.000 0
RPL CONST_3 C5A N3 C4 "C1'" 180.000 0.000 0
RPL CONST_4 N3 C4 "C1'" "C2'" -120.000 0.000 0
RPL CONST_5 C4 "C1'" N1 C2 0.000 0.000 0
RPL var_10 C4 "C1'" "O4'" "C4'" 120.000 20.000 1
RPL var_11 C4 "C1'" "C2'" "C3'" -150.000 20.000 1
RPL var_12 "C1'" "C2'" "O2'" "HO2'" -174.120 20.000 1
RPL var_13 "C1'" "C2'" "C3'" "C4'" 30.000 20.000 3
RPL var_14 "C2'" "C3'" "O3'" "HO3'" -173.123 20.000 1
RPL var_15 "C2'" "C3'" "C4'" "C5'" -150.000 20.000 3
RPL var_16 "C3'" "C4'" "O4'" "C1'" 30.000 20.000 1
RPL var_17 "C3'" "C4'" "C5'" "O5'" 177.216 20.000 3
RPL var_18 "C4'" "C5'" "O5'" P -179.995 20.000 1
RPL var_19 "C5'" "O5'" P O3P -59.976 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
RPL chir_01 "C4'" "C5'" "O4'" "C3'" negativ
RPL chir_02 "C3'" "C4'" "O3'" "C2'" negativ
RPL chir_03 "C2'" "C3'" "O2'" "C1'" negativ
RPL chir_04 "C1'" "O4'" "C2'" N1 positiv
RPL chir_05 C8A C7A C9A NAA negativ
RPL chir_06 NAA C8A OAA CBA 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
RPL plan-1 N1 0.020
RPL plan-1 "C1'" 0.020
RPL plan-1 C2 0.020
RPL plan-1 HN1 0.020
RPL plan-1 N3 0.020
RPL plan-1 C4 0.020
RPL plan-1 O2 0.020
RPL plan-1 C5A 0.020
RPL plan-1 O4 0.020
RPL plan-2 C9A 0.020
RPL plan-2 C8A 0.020
RPL plan-2 OJA 0.020
RPL plan-2 OKA 0.020
# ------------------------------------------------------
|
