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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
ME8 ME8 '"[[(2R,3S,4R,5R)-5-(6-aminopurin-9-y' non-polymer 53 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ME8
#
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
ME8 O2S O OP -0.500 0.000 0.000 0.000
ME8 P1 P P 0.000 -1.282 0.729 -0.155
ME8 O1S O OP -0.500 -1.516 1.018 -1.590
ME8 O1 O O2 -0.500 -1.155 2.175 0.638
ME8 C9 C C 0.000 -0.327 3.028 0.247
ME8 CA C CH1 0.000 -0.207 4.347 0.966
ME8 HA H H 0.000 -0.287 4.182 2.049
ME8 CB C CH2 0.000 -1.329 5.280 0.508
ME8 HB H H 0.000 -2.293 4.789 0.655
ME8 HBA H H 0.000 -1.199 5.514 -0.551
ME8 CG C CH2 0.000 -1.284 6.573 1.327
ME8 HG H H 0.000 -0.318 7.062 1.180
ME8 HGA H H 0.000 -1.414 6.337 2.385
ME8 SD S S2 0.000 -2.613 7.681 0.784
ME8 CE C CH3 0.000 -2.398 9.131 1.852
ME8 HEB H H 0.000 -1.435 9.553 1.703
ME8 HEA H H 0.000 -3.134 9.863 1.624
ME8 HE H H 0.000 -2.497 8.849 2.872
ME8 N2 N NH2 0.000 1.093 4.957 0.658
ME8 HN2A H H 0.000 1.752 5.158 1.401
ME8 HN2 H H 0.000 1.340 5.179 -0.299
ME8 O O O -0.500 0.400 2.786 -0.742
ME8 "O5'" O O2 0.000 -2.487 -0.175 0.415
ME8 "C5'" C CH2 0.000 -2.871 -1.419 -0.173
ME8 "H5'" H H 0.000 -2.026 -2.110 -0.146
ME8 "H5'A" H H 0.000 -3.172 -1.254 -1.209
ME8 "C4'" C CH1 0.000 -4.043 -2.013 0.612
ME8 "H4'" H H 0.000 -3.783 -2.081 1.678
ME8 "C3'" C CH1 0.000 -4.384 -3.412 0.064
ME8 "H3'" H H 0.000 -3.746 -3.654 -0.797
ME8 "O3'" O OH1 0.000 -4.239 -4.400 1.087
ME8 "HO3'" H H 0.000 -4.514 -5.261 0.744
ME8 "C2'" C CH1 0.000 -5.865 -3.298 -0.373
ME8 "H2'" H H 0.000 -5.942 -3.101 -1.452
ME8 "O2'" O OH1 0.000 -6.594 -4.474 -0.017
ME8 "HO2'" H H 0.000 -6.274 -5.221 -0.540
ME8 "O4'" O O2 0.000 -5.210 -1.192 0.443
ME8 "C1'" C CH1 0.000 -6.352 -2.077 0.447
ME8 "H1'" H H 0.000 -6.607 -2.375 1.473
ME8 N9 N NR5 0.000 -7.498 -1.440 -0.206
ME8 C4 C CR56 0.000 -8.814 -1.806 -0.073
ME8 N3 N NRD6 0.000 -9.463 -2.746 0.607
ME8 C2 C CR16 0.000 -10.773 -2.848 0.529
ME8 H2 H H 0.000 -11.270 -3.626 1.095
ME8 C8 C CR15 0.000 -7.454 -0.377 -1.057
ME8 H8 H H 0.000 -6.551 0.139 -1.361
ME8 N7 N NRD5 0.000 -8.657 -0.072 -1.451
ME8 C5 C CR56 0.000 -9.547 -0.917 -0.878
ME8 C6 C CR6 0.000 -10.944 -1.065 -0.928
ME8 N1 N NRD6 0.000 -11.504 -2.036 -0.213
ME8 N6 N NH2 0.000 -11.717 -0.220 -1.703
ME8 HN6A H H 0.000 -12.726 -0.330 -1.736
ME8 HN6 H H 0.000 -11.285 0.521 -2.247
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
ME8 O2S n/a P1 START
ME8 P1 O2S "O5'" .
ME8 O1S P1 . .
ME8 O1 P1 C9 .
ME8 C9 O1 O .
ME8 CA C9 N2 .
ME8 HA CA . .
ME8 CB CA CG .
ME8 HB CB . .
ME8 HBA CB . .
ME8 CG CB SD .
ME8 HG CG . .
ME8 HGA CG . .
ME8 SD CG CE .
ME8 CE SD HE .
ME8 HEB CE . .
ME8 HEA CE . .
ME8 HE CE . .
ME8 N2 CA HN2 .
ME8 HN2A N2 . .
ME8 HN2 N2 . .
ME8 O C9 . .
ME8 "O5'" P1 "C5'" .
ME8 "C5'" "O5'" "C4'" .
ME8 "H5'" "C5'" . .
ME8 "H5'A" "C5'" . .
ME8 "C4'" "C5'" "O4'" .
ME8 "H4'" "C4'" . .
ME8 "C3'" "C4'" "C2'" .
ME8 "H3'" "C3'" . .
ME8 "O3'" "C3'" "HO3'" .
ME8 "HO3'" "O3'" . .
ME8 "C2'" "C3'" "O2'" .
ME8 "H2'" "C2'" . .
ME8 "O2'" "C2'" "HO2'" .
ME8 "HO2'" "O2'" . .
ME8 "O4'" "C4'" "C1'" .
ME8 "C1'" "O4'" N9 .
ME8 "H1'" "C1'" . .
ME8 N9 "C1'" C8 .
ME8 C4 N9 N3 .
ME8 N3 C4 C2 .
ME8 C2 N3 H2 .
ME8 H2 C2 . .
ME8 C8 N9 N7 .
ME8 H8 C8 . .
ME8 N7 C8 C5 .
ME8 C5 N7 C6 .
ME8 C6 C5 N6 .
ME8 N1 C6 . .
ME8 N6 C6 HN6 .
ME8 HN6A N6 . .
ME8 HN6 N6 . END
ME8 N1 C2 . ADD
ME8 C4 C5 . ADD
ME8 "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
ME8 N1 C2 single 1.337 0.020
ME8 O1 P1 single 1.610 0.020
ME8 C9 O1 deloc 1.454 0.020
ME8 "O5'" P1 single 1.610 0.020
ME8 H2 C2 single 1.083 0.020
ME8 N2 CA single 1.450 0.020
ME8 HN2 N2 single 1.010 0.020
ME8 HN2A N2 single 1.010 0.020
ME8 C2 N3 double 1.337 0.020
ME8 N3 C4 single 1.355 0.020
ME8 C4 C5 double 1.490 0.020
ME8 C6 C5 single 1.490 0.020
ME8 N1 C6 double 1.350 0.020
ME8 N6 C6 single 1.355 0.020
ME8 HN6 N6 single 1.010 0.020
ME8 HN6A N6 single 1.010 0.020
ME8 C5 N7 single 1.350 0.020
ME8 N7 C8 double 1.350 0.020
ME8 C8 N9 single 1.337 0.020
ME8 O C9 deloc 1.220 0.020
ME8 C4 N9 single 1.337 0.020
ME8 N9 "C1'" single 1.485 0.020
ME8 CA C9 single 1.500 0.020
ME8 CB CA single 1.524 0.020
ME8 HA CA single 1.099 0.020
ME8 HB CB single 1.092 0.020
ME8 HBA CB single 1.092 0.020
ME8 CE SD single 1.762 0.020
ME8 HE CE single 1.059 0.020
ME8 HEA CE single 1.059 0.020
ME8 HEB CE single 1.059 0.020
ME8 CG CB single 1.524 0.020
ME8 SD CG single 1.762 0.020
ME8 HG CG single 1.092 0.020
ME8 HGA CG single 1.092 0.020
ME8 "C1'" "C2'" single 1.524 0.020
ME8 "H1'" "C1'" single 1.099 0.020
ME8 O1S P1 deloc 1.510 0.020
ME8 "O2'" "C2'" single 1.432 0.020
ME8 "H2'" "C2'" single 1.099 0.020
ME8 "HO2'" "O2'" single 0.967 0.020
ME8 P1 O2S deloc 1.510 0.020
ME8 "C2'" "C3'" single 1.524 0.020
ME8 "O3'" "C3'" single 1.432 0.020
ME8 "H3'" "C3'" single 1.099 0.020
ME8 "HO3'" "O3'" single 0.967 0.020
ME8 "C3'" "C4'" single 1.524 0.020
ME8 "O4'" "C4'" single 1.426 0.020
ME8 "H4'" "C4'" single 1.099 0.020
ME8 "C1'" "O4'" single 1.426 0.020
ME8 "C4'" "C5'" single 1.524 0.020
ME8 "H5'" "C5'" single 1.092 0.020
ME8 "H5'A" "C5'" single 1.092 0.020
ME8 "C5'" "O5'" single 1.426 0.020
ME8 H8 C8 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
ME8 O2S P1 O1S 119.900 3.000
ME8 O2S P1 O1 108.200 3.000
ME8 O2S P1 "O5'" 108.200 3.000
ME8 O1S P1 O1 108.200 3.000
ME8 O1S P1 "O5'" 108.200 3.000
ME8 O1 P1 "O5'" 102.600 3.000
ME8 P1 O1 C9 120.000 3.000
ME8 O1 C9 CA 120.000 3.000
ME8 O1 C9 O 119.000 3.000
ME8 CA C9 O 120.500 3.000
ME8 C9 CA HA 108.810 3.000
ME8 C9 CA CB 109.470 3.000
ME8 C9 CA N2 109.470 3.000
ME8 HA CA CB 108.340 3.000
ME8 HA CA N2 109.470 3.000
ME8 CB CA N2 109.470 3.000
ME8 CA CB HB 109.470 3.000
ME8 CA CB HBA 109.470 3.000
ME8 CA CB CG 111.000 3.000
ME8 HB CB HBA 107.900 3.000
ME8 HB CB CG 109.470 3.000
ME8 HBA CB CG 109.470 3.000
ME8 CB CG HG 109.470 3.000
ME8 CB CG HGA 109.470 3.000
ME8 CB CG SD 109.500 3.000
ME8 HG CG HGA 107.900 3.000
ME8 HG CG SD 109.500 3.000
ME8 HGA CG SD 109.500 3.000
ME8 CG SD CE 103.018 3.000
ME8 SD CE HEB 109.500 3.000
ME8 SD CE HEA 109.500 3.000
ME8 SD CE HE 109.500 3.000
ME8 HEB CE HEA 109.470 3.000
ME8 HEB CE HE 109.470 3.000
ME8 HEA CE HE 109.470 3.000
ME8 CA N2 HN2A 120.000 3.000
ME8 CA N2 HN2 120.000 3.000
ME8 HN2A N2 HN2 120.000 3.000
ME8 P1 "O5'" "C5'" 120.500 3.000
ME8 "O5'" "C5'" "H5'" 109.470 3.000
ME8 "O5'" "C5'" "H5'A" 109.470 3.000
ME8 "O5'" "C5'" "C4'" 109.470 3.000
ME8 "H5'" "C5'" "H5'A" 107.900 3.000
ME8 "H5'" "C5'" "C4'" 109.470 3.000
ME8 "H5'A" "C5'" "C4'" 109.470 3.000
ME8 "C5'" "C4'" "H4'" 108.340 3.000
ME8 "C5'" "C4'" "C3'" 111.000 3.000
ME8 "C5'" "C4'" "O4'" 109.470 3.000
ME8 "H4'" "C4'" "C3'" 108.340 3.000
ME8 "H4'" "C4'" "O4'" 109.470 3.000
ME8 "C3'" "C4'" "O4'" 109.470 3.000
ME8 "C4'" "C3'" "H3'" 108.340 3.000
ME8 "C4'" "C3'" "O3'" 109.470 3.000
ME8 "C4'" "C3'" "C2'" 111.000 3.000
ME8 "H3'" "C3'" "O3'" 109.470 3.000
ME8 "H3'" "C3'" "C2'" 108.340 3.000
ME8 "O3'" "C3'" "C2'" 109.470 3.000
ME8 "C3'" "O3'" "HO3'" 109.470 3.000
ME8 "C3'" "C2'" "H2'" 108.340 3.000
ME8 "C3'" "C2'" "O2'" 109.470 3.000
ME8 "C3'" "C2'" "C1'" 111.000 3.000
ME8 "H2'" "C2'" "O2'" 109.470 3.000
ME8 "H2'" "C2'" "C1'" 108.340 3.000
ME8 "O2'" "C2'" "C1'" 109.470 3.000
ME8 "C2'" "O2'" "HO2'" 109.470 3.000
ME8 "C4'" "O4'" "C1'" 111.800 3.000
ME8 "O4'" "C1'" "H1'" 109.470 3.000
ME8 "O4'" "C1'" N9 109.470 3.000
ME8 "O4'" "C1'" "C2'" 109.470 3.000
ME8 "H1'" "C1'" N9 109.470 3.000
ME8 "H1'" "C1'" "C2'" 108.340 3.000
ME8 N9 "C1'" "C2'" 109.470 3.000
ME8 "C1'" N9 C4 126.000 3.000
ME8 "C1'" N9 C8 126.000 3.000
ME8 C4 N9 C8 108.000 3.000
ME8 N9 C4 N3 132.000 3.000
ME8 N9 C4 C5 108.000 3.000
ME8 N3 C4 C5 120.000 3.000
ME8 C4 N3 C2 120.000 3.000
ME8 N3 C2 H2 120.000 3.000
ME8 N3 C2 N1 120.000 3.000
ME8 H2 C2 N1 120.000 3.000
ME8 N9 C8 H8 126.000 3.000
ME8 N9 C8 N7 108.000 3.000
ME8 H8 C8 N7 126.000 3.000
ME8 C8 N7 C5 108.000 3.000
ME8 N7 C5 C6 132.000 3.000
ME8 N7 C5 C4 108.000 3.000
ME8 C6 C5 C4 120.000 3.000
ME8 C5 C6 N1 120.000 3.000
ME8 C5 C6 N6 120.000 3.000
ME8 N1 C6 N6 120.000 3.000
ME8 C6 N1 C2 120.000 3.000
ME8 C6 N6 HN6A 120.000 3.000
ME8 C6 N6 HN6 120.000 3.000
ME8 HN6A N6 HN6 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
ME8 var_1 O2S P1 O1 C9 64.124 20.000 1
ME8 var_2 P1 O1 C9 O 0.043 20.000 1
ME8 var_3 O1 C9 CA N2 160.010 20.000 3
ME8 var_4 C9 CA CB CG 174.980 20.000 3
ME8 var_5 CA CB CG SD 179.975 20.000 3
ME8 var_6 CB CG SD CE 179.997 20.000 1
ME8 var_7 CG SD CE HE -59.985 20.000 1
ME8 var_8 C9 CA N2 HN2 59.977 20.000 1
ME8 var_9 O2S P1 "O5'" "C5'" -64.964 20.000 1
ME8 var_10 P1 "O5'" "C5'" "C4'" 179.995 20.000 1
ME8 var_11 "O5'" "C5'" "C4'" "O4'" 67.180 20.000 3
ME8 var_12 "C5'" "C4'" "C3'" "C2'" -120.000 20.000 3
ME8 var_13 "C4'" "C3'" "O3'" "HO3'" 176.154 20.000 1
ME8 var_14 "C4'" "C3'" "C2'" "O2'" -150.000 20.000 3
ME8 var_15 "C3'" "C2'" "O2'" "HO2'" -67.319 20.000 1
ME8 var_16 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
ME8 var_17 "C4'" "O4'" "C1'" N9 -150.000 20.000 1
ME8 var_18 "O4'" "C1'" "C2'" "C3'" 30.000 20.000 3
ME8 var_19 "O4'" "C1'" N9 C8 18.994 20.000 1
ME8 CONST_1 "C1'" N9 C4 N3 0.000 0.000 0
ME8 CONST_2 N9 C4 C5 N7 0.000 0.000 0
ME8 CONST_3 N9 C4 N3 C2 180.000 0.000 0
ME8 CONST_4 C4 N3 C2 N1 0.000 0.000 0
ME8 CONST_5 "C1'" N9 C8 N7 180.000 0.000 0
ME8 CONST_6 N9 C8 N7 C5 0.000 0.000 0
ME8 CONST_7 C8 N7 C5 C6 180.000 0.000 0
ME8 CONST_8 N7 C5 C6 N6 0.000 0.000 0
ME8 CONST_9 C5 C6 N1 C2 0.000 0.000 0
ME8 CONST_10 C6 N1 C2 N3 0.000 0.000 0
ME8 CONST_11 C5 C6 N6 HN6 0.028 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
ME8 chir_01 CA N2 C9 CB positiv
ME8 chir_02 "C1'" N9 "C2'" "O4'" negativ
ME8 chir_03 "C2'" "C1'" "O2'" "C3'" positiv
ME8 chir_04 "C3'" "C2'" "O3'" "C4'" positiv
ME8 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
ME8 plan-1 N1 0.020
ME8 plan-1 C2 0.020
ME8 plan-1 C6 0.020
ME8 plan-1 N3 0.020
ME8 plan-1 H2 0.020
ME8 plan-1 C4 0.020
ME8 plan-1 C5 0.020
ME8 plan-1 N9 0.020
ME8 plan-1 N7 0.020
ME8 plan-1 C8 0.020
ME8 plan-1 N6 0.020
ME8 plan-1 H8 0.020
ME8 plan-1 "C1'" 0.020
ME8 plan-1 HN6A 0.020
ME8 plan-1 HN6 0.020
ME8 plan-2 N2 0.020
ME8 plan-2 CA 0.020
ME8 plan-2 HN2 0.020
ME8 plan-2 HN2A 0.020
ME8 plan-3 N6 0.020
ME8 plan-3 C6 0.020
ME8 plan-3 HN6 0.020
ME8 plan-3 HN6A 0.020
ME8 plan-4 C9 0.020
ME8 plan-4 O 0.020
ME8 plan-4 O1 0.020
ME8 plan-4 CA 0.020
# ------------------------------------------------------
|
