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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
SCD SCD 'SUCCINYL(CARBADETHIA)-COENZYME A ' non-polymer 92 55 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SCD
#
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
SCD OS5 O OC -0.500 0.000 0.000 0.000
SCD CS4 C C 0.000 -0.988 -0.642 0.420
SCD OS4 O OC -0.500 -0.949 -1.891 0.466
SCD CS3 C CH2 0.000 -2.225 0.091 0.871
SCD HS31 H H 0.000 -2.623 0.679 0.041
SCD HS32 H H 0.000 -1.972 0.758 1.698
SCD CS2 C CH2 0.000 -3.277 -0.920 1.333
SCD HS21 H H 0.000 -2.877 -1.507 2.163
SCD HS22 H H 0.000 -3.528 -1.587 0.505
SCD CS1 C C 0.000 -4.514 -0.188 1.784
SCD OS1 O O 0.000 -4.552 1.017 1.740
SCD CPS C CH2 0.000 -5.705 -0.961 2.291
SCD HPS1 H H 0.000 -5.412 -1.549 3.163
SCD HPS2 H H 0.000 -6.064 -1.630 1.506
SCD CP1 C CH2 0.000 -6.817 0.013 2.680
SCD HP11 H H 0.000 -7.107 0.601 1.806
SCD HP12 H H 0.000 -6.456 0.683 3.464
SCD CP2 C CH2 0.000 -8.026 -0.771 3.194
SCD HP21 H H 0.000 -7.734 -1.359 4.067
SCD HP22 H H 0.000 -8.385 -1.441 2.410
SCD NP1 N NH1 0.000 -9.091 0.161 3.566
SCD HNP1 H H 0.000 -8.950 1.156 3.461
SCD CP3 C C 0.000 -10.259 -0.306 4.049
SCD OP1 O O 0.000 -10.429 -1.501 4.174
SCD CP4 C CH2 0.000 -11.356 0.653 4.433
SCD HP41 H H 0.000 -11.646 1.241 3.560
SCD HP42 H H 0.000 -10.994 1.322 5.217
SCD CP5 C CH2 0.000 -12.564 -0.131 4.946
SCD HP51 H H 0.000 -12.272 -0.719 5.819
SCD HP52 H H 0.000 -12.923 -0.800 4.161
SCD NP2 N NH1 0.000 -13.630 0.802 5.319
SCD HNP2 H H 0.000 -13.489 1.796 5.215
SCD CP6 C C 0.000 -14.798 0.334 5.802
SCD OP2 O O 0.000 -14.993 -0.862 5.864
SCD CP7 C CH1 0.000 -15.863 1.295 6.264
SCD HP7 H H 0.000 -15.417 2.039 6.939
SCD OP3 O OH1 0.000 -16.886 0.576 6.956
SCD HOP3 H H 0.000 -17.278 -0.078 6.362
SCD CPA C CT 0.000 -16.468 2.004 5.051
SCD CP9 C CH3 0.000 -15.407 2.890 4.395
SCD HP93 H H 0.000 -15.855 3.473 3.632
SCD HP92 H H 0.000 -14.981 3.531 5.124
SCD HP91 H H 0.000 -14.649 2.282 3.975
SCD CP8 C CH3 0.000 -17.647 2.870 5.504
SCD HP83 H H 0.000 -17.298 3.633 6.152
SCD HP82 H H 0.000 -18.108 3.311 4.658
SCD HP81 H H 0.000 -18.353 2.269 6.016
SCD CPB C CH2 0.000 -16.959 0.964 4.043
SCD HPB1 H H 0.000 -17.715 0.331 4.512
SCD HPB2 H H 0.000 -16.118 0.345 3.721
SCD O7 O O2 0.000 -17.525 1.627 2.911
SCD P2 P P 0.000 -18.016 0.478 1.896
SCD O21 O OP -0.500 -16.857 -0.355 1.493
SCD O22 O OP -0.500 -19.027 -0.374 2.568
SCD O6 O O2 0.000 -18.668 1.158 0.591
SCD P1 P P 0.000 -19.135 -0.043 -0.375
SCD O11 O OP -0.500 -17.958 -0.866 -0.743
SCD O12 O OP -0.500 -20.130 -0.886 0.332
SCD "O5'" O O2 0.000 -19.801 0.569 -1.707
SCD "C5'" C CH2 0.000 -20.192 -0.539 -2.519
SCD "H5'1" H H 0.000 -20.910 -1.154 -1.973
SCD "H5'2" H H 0.000 -19.313 -1.138 -2.764
SCD "C4'" C CH1 0.000 -20.836 -0.025 -3.808
SCD "H4'" H H 0.000 -21.714 0.591 -3.568
SCD "C3'" C CH1 0.000 -21.255 -1.213 -4.695
SCD "H3'" H H 0.000 -20.955 -2.163 -4.231
SCD "O3'" O O2 0.000 -22.665 -1.196 -4.932
SCD P3 P P 0.000 -23.236 -2.617 -4.437
SCD O33 O OP -0.666 -22.573 -3.729 -5.220
SCD O32 O OP -0.666 -24.732 -2.664 -4.661
SCD O31 O OP -0.666 -22.943 -2.794 -2.963
SCD "C2'" C CH1 0.000 -20.479 -0.988 -6.019
SCD "H2'" H H 0.000 -19.556 -1.584 -6.038
SCD "O2'" O OH1 0.000 -21.302 -1.285 -7.148
SCD "HO2'" H H 0.000 -20.831 -1.051 -7.960
SCD "O4'" O O2 0.000 -19.883 0.751 -4.553
SCD "C1'" C CH1 0.000 -20.158 0.526 -5.952
SCD "H1'" H H 0.000 -21.024 1.120 -6.276
SCD N9 N NR5 0.000 -18.982 0.844 -6.766
SCD C4 C CR56 0.000 -18.988 1.273 -8.069
SCD N3 N NRD6 0.000 -19.933 1.540 -8.965
SCD C2 C CR16 0.000 -19.615 1.955 -10.173
SCD H2 H H 0.000 -20.409 2.160 -10.880
SCD N1 N NRD6 0.000 -18.363 2.131 -10.555
SCD C6 C CR6 0.000 -17.351 1.895 -9.727
SCD N6 N NH2 0.000 -16.042 2.080 -10.136
SCD HN62 H H 0.000 -15.272 1.897 -9.501
SCD HN61 H H 0.000 -15.837 2.403 -11.077
SCD C5 C CR56 0.000 -17.640 1.449 -8.425
SCD N7 N NRD5 0.000 -16.895 1.117 -7.344
SCD C8 C CR15 0.000 -17.680 0.762 -6.369
SCD H8 H H 0.000 -17.349 0.448 -5.387
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
SCD OS5 n/a CS4 START
SCD CS4 OS5 CS3 .
SCD OS4 CS4 . .
SCD CS3 CS4 CS2 .
SCD HS31 CS3 . .
SCD HS32 CS3 . .
SCD CS2 CS3 CS1 .
SCD HS21 CS2 . .
SCD HS22 CS2 . .
SCD CS1 CS2 CPS .
SCD OS1 CS1 . .
SCD CPS CS1 CP1 .
SCD HPS1 CPS . .
SCD HPS2 CPS . .
SCD CP1 CPS CP2 .
SCD HP11 CP1 . .
SCD HP12 CP1 . .
SCD CP2 CP1 NP1 .
SCD HP21 CP2 . .
SCD HP22 CP2 . .
SCD NP1 CP2 CP3 .
SCD HNP1 NP1 . .
SCD CP3 NP1 CP4 .
SCD OP1 CP3 . .
SCD CP4 CP3 CP5 .
SCD HP41 CP4 . .
SCD HP42 CP4 . .
SCD CP5 CP4 NP2 .
SCD HP51 CP5 . .
SCD HP52 CP5 . .
SCD NP2 CP5 CP6 .
SCD HNP2 NP2 . .
SCD CP6 NP2 CP7 .
SCD OP2 CP6 . .
SCD CP7 CP6 CPA .
SCD HP7 CP7 . .
SCD OP3 CP7 HOP3 .
SCD HOP3 OP3 . .
SCD CPA CP7 CPB .
SCD CP9 CPA HP91 .
SCD HP93 CP9 . .
SCD HP92 CP9 . .
SCD HP91 CP9 . .
SCD CP8 CPA HP81 .
SCD HP83 CP8 . .
SCD HP82 CP8 . .
SCD HP81 CP8 . .
SCD CPB CPA O7 .
SCD HPB1 CPB . .
SCD HPB2 CPB . .
SCD O7 CPB P2 .
SCD P2 O7 O6 .
SCD O21 P2 . .
SCD O22 P2 . .
SCD O6 P2 P1 .
SCD P1 O6 "O5'" .
SCD O11 P1 . .
SCD O12 P1 . .
SCD "O5'" P1 "C5'" .
SCD "C5'" "O5'" "C4'" .
SCD "H5'1" "C5'" . .
SCD "H5'2" "C5'" . .
SCD "C4'" "C5'" "O4'" .
SCD "H4'" "C4'" . .
SCD "C3'" "C4'" "C2'" .
SCD "H3'" "C3'" . .
SCD "O3'" "C3'" P3 .
SCD P3 "O3'" O31 .
SCD O33 P3 . .
SCD O32 P3 . .
SCD O31 P3 . .
SCD "C2'" "C3'" "O2'" .
SCD "H2'" "C2'" . .
SCD "O2'" "C2'" "HO2'" .
SCD "HO2'" "O2'" . .
SCD "O4'" "C4'" "C1'" .
SCD "C1'" "O4'" N9 .
SCD "H1'" "C1'" . .
SCD N9 "C1'" C4 .
SCD C4 N9 N3 .
SCD N3 C4 C2 .
SCD C2 N3 N1 .
SCD H2 C2 . .
SCD N1 C2 C6 .
SCD C6 N1 C5 .
SCD N6 C6 HN61 .
SCD HN62 N6 . .
SCD HN61 N6 . .
SCD C5 C6 N7 .
SCD N7 C5 C8 .
SCD C8 N7 H8 .
SCD H8 C8 . END
SCD C8 N9 . ADD
SCD C4 C5 . ADD
SCD "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
SCD C8 N9 single 1.337 0.020
SCD C8 N7 double 1.350 0.020
SCD H8 C8 single 1.083 0.020
SCD C4 N9 single 1.337 0.020
SCD N9 "C1'" single 1.485 0.020
SCD C4 C5 single 1.490 0.020
SCD N3 C4 double 1.355 0.020
SCD N7 C5 single 1.350 0.020
SCD C5 C6 double 1.490 0.020
SCD C2 N3 single 1.337 0.020
SCD N1 C2 double 1.337 0.020
SCD H2 C2 single 1.083 0.020
SCD C6 N1 single 1.350 0.020
SCD N6 C6 single 1.355 0.020
SCD HN61 N6 single 1.010 0.020
SCD HN62 N6 single 1.010 0.020
SCD "C1'" "C2'" single 1.524 0.020
SCD "C1'" "O4'" single 1.426 0.020
SCD "H1'" "C1'" single 1.099 0.020
SCD "O2'" "C2'" single 1.432 0.020
SCD "C2'" "C3'" single 1.524 0.020
SCD "H2'" "C2'" single 1.099 0.020
SCD "HO2'" "O2'" single 0.967 0.020
SCD "O3'" "C3'" single 1.426 0.020
SCD "C3'" "C4'" single 1.524 0.020
SCD "H3'" "C3'" single 1.099 0.020
SCD P3 "O3'" single 1.610 0.020
SCD "O4'" "C4'" single 1.426 0.020
SCD "C4'" "C5'" single 1.524 0.020
SCD "H4'" "C4'" single 1.099 0.020
SCD "C5'" "O5'" single 1.426 0.020
SCD "H5'1" "C5'" single 1.092 0.020
SCD "H5'2" "C5'" single 1.092 0.020
SCD "O5'" P1 single 1.610 0.020
SCD O11 P1 deloc 1.510 0.020
SCD O12 P1 deloc 1.510 0.020
SCD P1 O6 single 1.610 0.020
SCD O6 P2 single 1.610 0.020
SCD O21 P2 deloc 1.510 0.020
SCD O22 P2 deloc 1.510 0.020
SCD P2 O7 single 1.610 0.020
SCD O7 CPB single 1.426 0.020
SCD CPB CPA single 1.524 0.020
SCD HPB1 CPB single 1.092 0.020
SCD HPB2 CPB single 1.092 0.020
SCD CPA CP7 single 1.524 0.020
SCD CP9 CPA single 1.524 0.020
SCD CP8 CPA single 1.524 0.020
SCD OP3 CP7 single 1.432 0.020
SCD CP7 CP6 single 1.500 0.020
SCD HP7 CP7 single 1.099 0.020
SCD HP91 CP9 single 1.059 0.020
SCD HP92 CP9 single 1.059 0.020
SCD HP93 CP9 single 1.059 0.020
SCD HP81 CP8 single 1.059 0.020
SCD HP82 CP8 single 1.059 0.020
SCD HP83 CP8 single 1.059 0.020
SCD HOP3 OP3 single 0.967 0.020
SCD OP2 CP6 double 1.220 0.020
SCD CP6 NP2 single 1.330 0.020
SCD NP2 CP5 single 1.450 0.020
SCD HNP2 NP2 single 1.010 0.020
SCD CP5 CP4 single 1.524 0.020
SCD HP51 CP5 single 1.092 0.020
SCD HP52 CP5 single 1.092 0.020
SCD CP4 CP3 single 1.510 0.020
SCD HP41 CP4 single 1.092 0.020
SCD HP42 CP4 single 1.092 0.020
SCD OP1 CP3 double 1.220 0.020
SCD CP3 NP1 single 1.330 0.020
SCD NP1 CP2 single 1.450 0.020
SCD HNP1 NP1 single 1.010 0.020
SCD CP2 CP1 single 1.524 0.020
SCD HP21 CP2 single 1.092 0.020
SCD HP22 CP2 single 1.092 0.020
SCD CP1 CPS single 1.524 0.020
SCD HP11 CP1 single 1.092 0.020
SCD HP12 CP1 single 1.092 0.020
SCD O31 P3 deloc 1.510 0.020
SCD O32 P3 deloc 1.510 0.020
SCD O33 P3 deloc 1.510 0.020
SCD CPS CS1 single 1.510 0.020
SCD HPS1 CPS single 1.092 0.020
SCD HPS2 CPS single 1.092 0.020
SCD OS1 CS1 double 1.220 0.020
SCD CS1 CS2 single 1.510 0.020
SCD CS2 CS3 single 1.524 0.020
SCD HS21 CS2 single 1.092 0.020
SCD HS22 CS2 single 1.092 0.020
SCD CS3 CS4 single 1.510 0.020
SCD HS31 CS3 single 1.092 0.020
SCD HS32 CS3 single 1.092 0.020
SCD OS4 CS4 deloc 1.250 0.020
SCD CS4 OS5 deloc 1.250 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
SCD OS5 CS4 OS4 123.000 3.000
SCD OS5 CS4 CS3 118.500 3.000
SCD OS4 CS4 CS3 118.500 3.000
SCD CS4 CS3 HS31 109.470 3.000
SCD CS4 CS3 HS32 109.470 3.000
SCD CS4 CS3 CS2 109.470 3.000
SCD HS31 CS3 HS32 107.900 3.000
SCD HS31 CS3 CS2 109.470 3.000
SCD HS32 CS3 CS2 109.470 3.000
SCD CS3 CS2 HS21 109.470 3.000
SCD CS3 CS2 HS22 109.470 3.000
SCD CS3 CS2 CS1 109.470 3.000
SCD HS21 CS2 HS22 107.900 3.000
SCD HS21 CS2 CS1 109.470 3.000
SCD HS22 CS2 CS1 109.470 3.000
SCD CS2 CS1 OS1 120.500 3.000
SCD CS2 CS1 CPS 120.000 3.000
SCD OS1 CS1 CPS 120.500 3.000
SCD CS1 CPS HPS1 109.470 3.000
SCD CS1 CPS HPS2 109.470 3.000
SCD CS1 CPS CP1 109.470 3.000
SCD HPS1 CPS HPS2 107.900 3.000
SCD HPS1 CPS CP1 109.470 3.000
SCD HPS2 CPS CP1 109.470 3.000
SCD CPS CP1 HP11 109.470 3.000
SCD CPS CP1 HP12 109.470 3.000
SCD CPS CP1 CP2 111.000 3.000
SCD HP11 CP1 HP12 107.900 3.000
SCD HP11 CP1 CP2 109.470 3.000
SCD HP12 CP1 CP2 109.470 3.000
SCD CP1 CP2 HP21 109.470 3.000
SCD CP1 CP2 HP22 109.470 3.000
SCD CP1 CP2 NP1 112.000 3.000
SCD HP21 CP2 HP22 107.900 3.000
SCD HP21 CP2 NP1 109.470 3.000
SCD HP22 CP2 NP1 109.470 3.000
SCD CP2 NP1 HNP1 118.500 3.000
SCD CP2 NP1 CP3 121.500 3.000
SCD HNP1 NP1 CP3 120.000 3.000
SCD NP1 CP3 OP1 123.000 3.000
SCD NP1 CP3 CP4 116.500 3.000
SCD OP1 CP3 CP4 120.500 3.000
SCD CP3 CP4 HP41 109.470 3.000
SCD CP3 CP4 HP42 109.470 3.000
SCD CP3 CP4 CP5 109.470 3.000
SCD HP41 CP4 HP42 107.900 3.000
SCD HP41 CP4 CP5 109.470 3.000
SCD HP42 CP4 CP5 109.470 3.000
SCD CP4 CP5 HP51 109.470 3.000
SCD CP4 CP5 HP52 109.470 3.000
SCD CP4 CP5 NP2 112.000 3.000
SCD HP51 CP5 HP52 107.900 3.000
SCD HP51 CP5 NP2 109.470 3.000
SCD HP52 CP5 NP2 109.470 3.000
SCD CP5 NP2 HNP2 118.500 3.000
SCD CP5 NP2 CP6 121.500 3.000
SCD HNP2 NP2 CP6 120.000 3.000
SCD NP2 CP6 OP2 123.000 3.000
SCD NP2 CP6 CP7 116.500 3.000
SCD OP2 CP6 CP7 120.500 3.000
SCD CP6 CP7 HP7 108.810 3.000
SCD CP6 CP7 OP3 109.470 3.000
SCD CP6 CP7 CPA 109.470 3.000
SCD HP7 CP7 OP3 109.470 3.000
SCD HP7 CP7 CPA 108.340 3.000
SCD OP3 CP7 CPA 109.470 3.000
SCD CP7 OP3 HOP3 109.470 3.000
SCD CP7 CPA CP9 111.000 3.000
SCD CP7 CPA CP8 111.000 3.000
SCD CP7 CPA CPB 111.000 3.000
SCD CP9 CPA CP8 111.000 3.000
SCD CP9 CPA CPB 111.000 3.000
SCD CP8 CPA CPB 111.000 3.000
SCD CPA CP9 HP93 109.470 3.000
SCD CPA CP9 HP92 109.470 3.000
SCD CPA CP9 HP91 109.470 3.000
SCD HP93 CP9 HP92 109.470 3.000
SCD HP93 CP9 HP91 109.470 3.000
SCD HP92 CP9 HP91 109.470 3.000
SCD CPA CP8 HP83 109.470 3.000
SCD CPA CP8 HP82 109.470 3.000
SCD CPA CP8 HP81 109.470 3.000
SCD HP83 CP8 HP82 109.470 3.000
SCD HP83 CP8 HP81 109.470 3.000
SCD HP82 CP8 HP81 109.470 3.000
SCD CPA CPB HPB1 109.470 3.000
SCD CPA CPB HPB2 109.470 3.000
SCD CPA CPB O7 109.500 3.000
SCD HPB1 CPB HPB2 107.900 3.000
SCD HPB1 CPB O7 109.470 3.000
SCD HPB2 CPB O7 109.470 3.000
SCD CPB O7 P2 120.500 3.000
SCD O7 P2 O21 108.200 3.000
SCD O7 P2 O22 108.200 3.000
SCD O7 P2 O6 102.600 3.000
SCD O21 P2 O22 119.900 3.000
SCD O21 P2 O6 108.200 3.000
SCD O22 P2 O6 108.200 3.000
SCD P2 O6 P1 120.500 3.000
SCD O6 P1 O11 108.200 3.000
SCD O6 P1 O12 108.200 3.000
SCD O6 P1 "O5'" 102.600 3.000
SCD O11 P1 O12 119.900 3.000
SCD O11 P1 "O5'" 108.200 3.000
SCD O12 P1 "O5'" 108.200 3.000
SCD P1 "O5'" "C5'" 120.500 3.000
SCD "O5'" "C5'" "H5'1" 109.470 3.000
SCD "O5'" "C5'" "H5'2" 109.470 3.000
SCD "O5'" "C5'" "C4'" 109.470 3.000
SCD "H5'1" "C5'" "H5'2" 107.900 3.000
SCD "H5'1" "C5'" "C4'" 109.470 3.000
SCD "H5'2" "C5'" "C4'" 109.470 3.000
SCD "C5'" "C4'" "H4'" 108.340 3.000
SCD "C5'" "C4'" "C3'" 111.000 3.000
SCD "C5'" "C4'" "O4'" 109.470 3.000
SCD "H4'" "C4'" "C3'" 108.340 3.000
SCD "H4'" "C4'" "O4'" 109.470 3.000
SCD "C3'" "C4'" "O4'" 109.470 3.000
SCD "C4'" "C3'" "H3'" 108.340 3.000
SCD "C4'" "C3'" "O3'" 109.470 3.000
SCD "C4'" "C3'" "C2'" 111.000 3.000
SCD "H3'" "C3'" "O3'" 109.470 3.000
SCD "H3'" "C3'" "C2'" 108.340 3.000
SCD "O3'" "C3'" "C2'" 109.470 3.000
SCD "C3'" "O3'" P3 120.500 3.000
SCD "O3'" P3 O33 108.200 3.000
SCD "O3'" P3 O32 108.200 3.000
SCD "O3'" P3 O31 108.200 3.000
SCD O33 P3 O32 119.900 3.000
SCD O33 P3 O31 119.900 3.000
SCD O32 P3 O31 119.900 3.000
SCD "C3'" "C2'" "H2'" 108.340 3.000
SCD "C3'" "C2'" "O2'" 109.470 3.000
SCD "C3'" "C2'" "C1'" 111.000 3.000
SCD "H2'" "C2'" "O2'" 109.470 3.000
SCD "H2'" "C2'" "C1'" 108.340 3.000
SCD "O2'" "C2'" "C1'" 109.470 3.000
SCD "C2'" "O2'" "HO2'" 109.470 3.000
SCD "C4'" "O4'" "C1'" 111.800 3.000
SCD "O4'" "C1'" "H1'" 109.470 3.000
SCD "O4'" "C1'" N9 109.470 3.000
SCD "O4'" "C1'" "C2'" 109.470 3.000
SCD "H1'" "C1'" N9 109.470 3.000
SCD "H1'" "C1'" "C2'" 108.340 3.000
SCD N9 "C1'" "C2'" 109.470 3.000
SCD "C1'" N9 C4 126.000 3.000
SCD "C1'" N9 C8 126.000 3.000
SCD C4 N9 C8 108.000 3.000
SCD N9 C4 N3 132.000 3.000
SCD N9 C4 C5 108.000 3.000
SCD N3 C4 C5 120.000 3.000
SCD C4 N3 C2 120.000 3.000
SCD N3 C2 H2 120.000 3.000
SCD N3 C2 N1 120.000 3.000
SCD H2 C2 N1 120.000 3.000
SCD C2 N1 C6 120.000 3.000
SCD N1 C6 N6 120.000 3.000
SCD N1 C6 C5 120.000 3.000
SCD N6 C6 C5 120.000 3.000
SCD C6 N6 HN62 120.000 3.000
SCD C6 N6 HN61 120.000 3.000
SCD HN62 N6 HN61 120.000 3.000
SCD C6 C5 N7 132.000 3.000
SCD C6 C5 C4 120.000 3.000
SCD N7 C5 C4 108.000 3.000
SCD C5 N7 C8 108.000 3.000
SCD N7 C8 H8 126.000 3.000
SCD N7 C8 N9 108.000 3.000
SCD H8 C8 N9 126.000 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
SCD var_1 OS5 CS4 CS3 CS2 179.968 20.000 3
SCD var_2 CS4 CS3 CS2 CS1 -179.998 20.000 3
SCD var_3 CS3 CS2 CS1 CPS -179.966 20.000 3
SCD var_4 CS2 CS1 CPS CP1 -179.954 20.000 3
SCD var_5 CS1 CPS CP1 CP2 -179.991 20.000 3
SCD var_6 CPS CP1 CP2 NP1 -179.977 20.000 3
SCD var_7 CP1 CP2 NP1 CP3 -179.979 20.000 3
SCD CONST_1 CP2 NP1 CP3 CP4 180.000 0.000 0
SCD var_8 NP1 CP3 CP4 CP5 179.964 20.000 3
SCD var_9 CP3 CP4 CP5 NP2 -179.986 20.000 3
SCD var_10 CP4 CP5 NP2 CP6 -179.963 20.000 3
SCD CONST_2 CP5 NP2 CP6 CP7 180.000 0.000 0
SCD var_11 NP2 CP6 CP7 CPA 70.830 20.000 3
SCD var_12 CP6 CP7 OP3 HOP3 -60.016 20.000 1
SCD var_13 CP6 CP7 CPA CPB 54.150 20.000 1
SCD var_14 CP7 CPA CP9 HP91 67.032 20.000 1
SCD var_15 CP7 CPA CP8 HP81 -56.228 20.000 1
SCD var_16 CP7 CPA CPB O7 179.964 20.000 1
SCD var_17 CPA CPB O7 P2 179.935 20.000 1
SCD var_18 CPB O7 P2 O6 179.990 20.000 1
SCD var_19 O7 P2 O6 P1 -179.960 20.000 1
SCD var_20 P2 O6 P1 "O5'" 179.979 20.000 1
SCD var_21 O6 P1 "O5'" "C5'" 179.966 20.000 1
SCD var_22 P1 "O5'" "C5'" "C4'" 179.984 20.000 1
SCD var_23 "O5'" "C5'" "C4'" "O4'" 61.806 20.000 3
SCD var_24 "C5'" "C4'" "C3'" "C2'" -120.000 20.000 3
SCD var_25 "C4'" "C3'" "O3'" P3 -123.787 20.000 1
SCD var_26 "C3'" "O3'" P3 O31 60.024 20.000 1
SCD var_27 "C4'" "C3'" "C2'" "O2'" -150.000 20.000 3
SCD var_28 "C3'" "C2'" "O2'" "HO2'" 174.145 20.000 1
SCD var_29 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
SCD var_30 "C4'" "O4'" "C1'" N9 -150.000 20.000 1
SCD var_31 "O4'" "C1'" "C2'" "C3'" 30.000 20.000 3
SCD var_32 "O4'" "C1'" N9 C4 -151.729 20.000 1
SCD CONST_3 "C1'" N9 C4 N3 0.000 0.000 0
SCD CONST_4 N9 C4 C5 C6 180.000 0.000 0
SCD CONST_5 N9 C4 N3 C2 180.000 0.000 0
SCD CONST_6 C4 N3 C2 N1 0.000 0.000 0
SCD CONST_7 N3 C2 N1 C6 0.000 0.000 0
SCD CONST_8 C2 N1 C6 C5 0.000 0.000 0
SCD CONST_9 N1 C6 N6 HN61 0.132 0.000 0
SCD CONST_10 N1 C6 C5 N7 180.000 0.000 0
SCD CONST_11 C6 C5 N7 C8 180.000 0.000 0
SCD CONST_12 C5 N7 C8 N9 0.000 0.000 0
SCD CONST_13 N7 C8 N9 "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
SCD chir_01 "C1'" N9 "C2'" "O4'" negativ
SCD chir_02 "C2'" "C1'" "O2'" "C3'" positiv
SCD chir_03 "C3'" "C2'" "O3'" "C4'" positiv
SCD chir_04 "C4'" "C3'" "O4'" "C5'" positiv
SCD chir_05 CPA CPB CP7 CP9 negativ
SCD chir_06 CP7 CPA OP3 CP6 negativ
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
SCD plan-1 C8 0.020
SCD plan-1 N9 0.020
SCD plan-1 N7 0.020
SCD plan-1 H8 0.020
SCD plan-1 C4 0.020
SCD plan-1 "C1'" 0.020
SCD plan-1 C5 0.020
SCD plan-1 N3 0.020
SCD plan-1 C2 0.020
SCD plan-1 N1 0.020
SCD plan-1 C6 0.020
SCD plan-1 H2 0.020
SCD plan-1 N6 0.020
SCD plan-1 HN62 0.020
SCD plan-1 HN61 0.020
SCD plan-2 N6 0.020
SCD plan-2 C6 0.020
SCD plan-2 HN61 0.020
SCD plan-2 HN62 0.020
SCD plan-3 CP6 0.020
SCD plan-3 CP7 0.020
SCD plan-3 OP2 0.020
SCD plan-3 NP2 0.020
SCD plan-3 HNP2 0.020
SCD plan-4 NP2 0.020
SCD plan-4 CP6 0.020
SCD plan-4 CP5 0.020
SCD plan-4 HNP2 0.020
SCD plan-5 CP3 0.020
SCD plan-5 CP4 0.020
SCD plan-5 OP1 0.020
SCD plan-5 NP1 0.020
SCD plan-5 HNP1 0.020
SCD plan-6 NP1 0.020
SCD plan-6 CP3 0.020
SCD plan-6 CP2 0.020
SCD plan-6 HNP1 0.020
SCD plan-7 CS1 0.020
SCD plan-7 CPS 0.020
SCD plan-7 OS1 0.020
SCD plan-7 CS2 0.020
SCD plan-8 CS4 0.020
SCD plan-8 CS3 0.020
SCD plan-8 OS4 0.020
SCD plan-8 OS5 0.020
# ------------------------------------------------------
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