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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
MCD MCD 'METHYLMALONYL(CARBADETHIA)-COENZYME ' non-polymer 92 55 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MCD
#
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
MCD OS5 O OC -0.500 0.000 0.000 0.000
MCD CS4 C C 0.000 -1.180 0.010 -0.416
MCD OS4 O OC -0.500 -1.857 -1.041 -0.401
MCD CS2 C CH1 0.000 -1.784 1.288 -0.936
MCD HS2 H H 0.000 -1.777 2.047 -0.141
MCD CS3 C CH3 0.000 -0.966 1.792 -2.128
MCD HS33 H H 0.000 -1.390 2.691 -2.494
MCD HS32 H H 0.000 0.032 1.972 -1.822
MCD HS31 H H 0.000 -0.973 1.061 -2.896
MCD CS1 C C 0.000 -3.203 1.032 -1.373
MCD OS1 O O 0.000 -3.519 -0.056 -1.790
MCD CPS C CH2 0.000 -4.228 2.134 -1.288
MCD HPS1 H H 0.000 -3.909 2.976 -1.906
MCD HPS2 H H 0.000 -4.325 2.461 -0.251
MCD CP1 C CH2 0.000 -5.578 1.614 -1.789
MCD HP11 H H 0.000 -5.895 0.772 -1.171
MCD HP12 H H 0.000 -5.479 1.286 -2.826
MCD CP2 C CH2 0.000 -6.618 2.731 -1.703
MCD HP21 H H 0.000 -6.299 3.573 -2.321
MCD HP22 H H 0.000 -6.715 3.059 -0.666
MCD NP1 N NH1 0.000 -7.910 2.234 -2.182
MCD HNP1 H H 0.000 -7.998 1.279 -2.500
MCD CP3 C C 0.000 -8.982 3.051 -2.198
MCD OP1 O O 0.000 -8.878 4.197 -1.817
MCD CP4 C CH2 0.000 -10.312 2.539 -2.691
MCD HP41 H H 0.000 -10.629 1.697 -2.073
MCD HP42 H H 0.000 -10.213 2.211 -3.728
MCD CP5 C CH2 0.000 -11.351 3.657 -2.606
MCD HP51 H H 0.000 -11.032 4.499 -3.223
MCD HP52 H H 0.000 -11.448 3.985 -1.568
MCD NP2 N NH1 0.000 -12.643 3.160 -3.085
MCD HNP2 H H 0.000 -12.730 2.205 -3.404
MCD CP6 C C 0.000 -13.716 3.976 -3.101
MCD OP2 O O 0.000 -13.607 5.127 -2.734
MCD CP7 C CH1 0.000 -15.050 3.459 -3.575
MCD HP7 H H 0.000 -14.912 2.890 -4.505
MCD OP3 O OH1 0.000 -15.929 4.559 -3.815
MCD HOP3 H H 0.000 -16.050 5.059 -2.997
MCD CPA C CT 0.000 -15.653 2.548 -2.504
MCD CP9 C CH3 0.000 -14.773 1.307 -2.336
MCD HP93 H H 0.000 -13.840 1.588 -1.921
MCD HP92 H H 0.000 -15.252 0.617 -1.691
MCD HP91 H H 0.000 -14.615 0.854 -3.281
MCD CP8 C CH3 0.000 -15.730 3.302 -1.177
MCD HP83 H H 0.000 -16.148 2.672 -0.435
MCD HP82 H H 0.000 -14.756 3.597 -0.881
MCD HP81 H H 0.000 -16.338 4.161 -1.292
MCD CPB C CH2 0.000 -17.059 2.121 -2.931
MCD HPB1 H H 0.000 -17.004 1.583 -3.879
MCD HPB2 H H 0.000 -17.687 3.006 -3.052
MCD O7 O O2 0.000 -17.622 1.270 -1.931
MCD P2 P P 0.000 -19.093 0.862 -2.442
MCD O21 O OP -0.500 -19.913 2.086 -2.614
MCD O22 O OP -0.500 -18.987 0.152 -3.739
MCD O6 O O2 0.000 -19.789 -0.102 -1.357
MCD P1 P P 0.000 -21.250 -0.468 -1.929
MCD O11 O OP -0.500 -22.036 0.776 -2.110
MCD O12 O OP -0.500 -21.110 -1.158 -3.234
MCD "O5'" O O2 0.000 -22.007 -1.435 -0.889
MCD "C5'" C CH2 0.000 -23.288 -1.723 -1.450
MCD "H5'1" H H 0.000 -23.160 -2.215 -2.416
MCD "H5'2" H H 0.000 -23.842 -0.792 -1.589
MCD "C4'" C CH1 0.000 -24.064 -2.644 -0.506
MCD "H4'" H H 0.000 -23.506 -3.578 -0.352
MCD "C3'" C CH1 0.000 -25.452 -2.954 -1.100
MCD "H3'" H H 0.000 -25.598 -2.407 -2.041
MCD "O3'" O O2 0.000 -25.612 -4.358 -1.307
MCD P3 P P 0.000 -25.976 -4.560 -2.862
MCD O33 O OP -0.666 -27.257 -3.821 -3.181
MCD O32 O OP -0.666 -26.159 -6.034 -3.151
MCD O31 O OP -0.666 -24.853 -4.015 -3.718
MCD "C2'" C CH1 0.000 -26.444 -2.449 -0.019
MCD "H2'" H H 0.000 -26.809 -1.441 -0.263
MCD "O2'" O OH1 0.000 -27.534 -3.360 0.137
MCD "HO2'" H H 0.000 -28.088 -3.075 0.876
MCD "O4'" O O2 0.000 -24.272 -1.986 0.755
MCD "C1'" C CH1 0.000 -25.557 -2.422 1.250
MCD "H1'" H H 0.000 -25.481 -3.427 1.689
MCD N9 N NR5 0.000 -26.081 -1.471 2.232
MCD C4 C CR56 0.000 -26.929 -1.760 3.271
MCD N3 N NRD6 0.000 -27.507 -2.864 3.731
MCD C2 C CR16 0.000 -28.289 -2.821 4.790
MCD H2 H H 0.000 -28.748 -3.739 5.135
MCD N1 N NRD6 0.000 -28.533 -1.702 5.445
MCD C6 C CR6 0.000 -27.996 -0.549 5.062
MCD N6 N NH2 0.000 -28.260 0.620 5.754
MCD HN62 H H 0.000 -27.849 1.500 5.457
MCD HN61 H H 0.000 -28.869 0.612 6.567
MCD C5 C CR56 0.000 -27.154 -0.543 3.937
MCD N7 N NRD5 0.000 -26.453 0.409 3.276
MCD C8 C CR15 0.000 -25.822 -0.133 2.275
MCD H8 H H 0.000 -25.186 0.400 1.579
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
MCD OS5 n/a CS4 START
MCD CS4 OS5 CS2 .
MCD OS4 CS4 . .
MCD CS2 CS4 CS1 .
MCD HS2 CS2 . .
MCD CS3 CS2 HS31 .
MCD HS33 CS3 . .
MCD HS32 CS3 . .
MCD HS31 CS3 . .
MCD CS1 CS2 CPS .
MCD OS1 CS1 . .
MCD CPS CS1 CP1 .
MCD HPS1 CPS . .
MCD HPS2 CPS . .
MCD CP1 CPS CP2 .
MCD HP11 CP1 . .
MCD HP12 CP1 . .
MCD CP2 CP1 NP1 .
MCD HP21 CP2 . .
MCD HP22 CP2 . .
MCD NP1 CP2 CP3 .
MCD HNP1 NP1 . .
MCD CP3 NP1 CP4 .
MCD OP1 CP3 . .
MCD CP4 CP3 CP5 .
MCD HP41 CP4 . .
MCD HP42 CP4 . .
MCD CP5 CP4 NP2 .
MCD HP51 CP5 . .
MCD HP52 CP5 . .
MCD NP2 CP5 CP6 .
MCD HNP2 NP2 . .
MCD CP6 NP2 CP7 .
MCD OP2 CP6 . .
MCD CP7 CP6 CPA .
MCD HP7 CP7 . .
MCD OP3 CP7 HOP3 .
MCD HOP3 OP3 . .
MCD CPA CP7 CPB .
MCD CP9 CPA HP91 .
MCD HP93 CP9 . .
MCD HP92 CP9 . .
MCD HP91 CP9 . .
MCD CP8 CPA HP81 .
MCD HP83 CP8 . .
MCD HP82 CP8 . .
MCD HP81 CP8 . .
MCD CPB CPA O7 .
MCD HPB1 CPB . .
MCD HPB2 CPB . .
MCD O7 CPB P2 .
MCD P2 O7 O6 .
MCD O21 P2 . .
MCD O22 P2 . .
MCD O6 P2 P1 .
MCD P1 O6 "O5'" .
MCD O11 P1 . .
MCD O12 P1 . .
MCD "O5'" P1 "C5'" .
MCD "C5'" "O5'" "C4'" .
MCD "H5'1" "C5'" . .
MCD "H5'2" "C5'" . .
MCD "C4'" "C5'" "O4'" .
MCD "H4'" "C4'" . .
MCD "C3'" "C4'" "C2'" .
MCD "H3'" "C3'" . .
MCD "O3'" "C3'" P3 .
MCD P3 "O3'" O31 .
MCD O33 P3 . .
MCD O32 P3 . .
MCD O31 P3 . .
MCD "C2'" "C3'" "O2'" .
MCD "H2'" "C2'" . .
MCD "O2'" "C2'" "HO2'" .
MCD "HO2'" "O2'" . .
MCD "O4'" "C4'" "C1'" .
MCD "C1'" "O4'" N9 .
MCD "H1'" "C1'" . .
MCD N9 "C1'" C4 .
MCD C4 N9 N3 .
MCD N3 C4 C2 .
MCD C2 N3 N1 .
MCD H2 C2 . .
MCD N1 C2 C6 .
MCD C6 N1 C5 .
MCD N6 C6 HN61 .
MCD HN62 N6 . .
MCD HN61 N6 . .
MCD C5 C6 N7 .
MCD N7 C5 C8 .
MCD C8 N7 H8 .
MCD H8 C8 . END
MCD C8 N9 . ADD
MCD C4 C5 . ADD
MCD "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
MCD C8 N9 single 1.337 0.020
MCD C8 N7 double 1.350 0.020
MCD H8 C8 single 1.083 0.020
MCD C4 N9 single 1.337 0.020
MCD N9 "C1'" single 1.485 0.020
MCD C4 C5 single 1.490 0.020
MCD N3 C4 double 1.355 0.020
MCD N7 C5 single 1.350 0.020
MCD C5 C6 double 1.490 0.020
MCD C2 N3 single 1.337 0.020
MCD N1 C2 double 1.337 0.020
MCD H2 C2 single 1.083 0.020
MCD C6 N1 single 1.350 0.020
MCD N6 C6 single 1.355 0.020
MCD HN61 N6 single 1.010 0.020
MCD HN62 N6 single 1.010 0.020
MCD "C1'" "C2'" single 1.524 0.020
MCD "C1'" "O4'" single 1.426 0.020
MCD "H1'" "C1'" single 1.099 0.020
MCD "O2'" "C2'" single 1.432 0.020
MCD "C2'" "C3'" single 1.524 0.020
MCD "H2'" "C2'" single 1.099 0.020
MCD "HO2'" "O2'" single 0.967 0.020
MCD "O3'" "C3'" single 1.426 0.020
MCD "C3'" "C4'" single 1.524 0.020
MCD "H3'" "C3'" single 1.099 0.020
MCD P3 "O3'" single 1.610 0.020
MCD "O4'" "C4'" single 1.426 0.020
MCD "C4'" "C5'" single 1.524 0.020
MCD "H4'" "C4'" single 1.099 0.020
MCD "C5'" "O5'" single 1.426 0.020
MCD "H5'1" "C5'" single 1.092 0.020
MCD "H5'2" "C5'" single 1.092 0.020
MCD "O5'" P1 single 1.610 0.020
MCD O11 P1 deloc 1.510 0.020
MCD O12 P1 deloc 1.510 0.020
MCD P1 O6 single 1.610 0.020
MCD O6 P2 single 1.610 0.020
MCD O21 P2 deloc 1.510 0.020
MCD O22 P2 deloc 1.510 0.020
MCD P2 O7 single 1.610 0.020
MCD O7 CPB single 1.426 0.020
MCD CPB CPA single 1.524 0.020
MCD HPB1 CPB single 1.092 0.020
MCD HPB2 CPB single 1.092 0.020
MCD CPA CP7 single 1.524 0.020
MCD CP9 CPA single 1.524 0.020
MCD CP8 CPA single 1.524 0.020
MCD OP3 CP7 single 1.432 0.020
MCD CP7 CP6 single 1.500 0.020
MCD HP7 CP7 single 1.099 0.020
MCD HP91 CP9 single 1.059 0.020
MCD HP92 CP9 single 1.059 0.020
MCD HP93 CP9 single 1.059 0.020
MCD HP81 CP8 single 1.059 0.020
MCD HP82 CP8 single 1.059 0.020
MCD HP83 CP8 single 1.059 0.020
MCD HOP3 OP3 single 0.967 0.020
MCD OP2 CP6 double 1.220 0.020
MCD CP6 NP2 single 1.330 0.020
MCD NP2 CP5 single 1.450 0.020
MCD HNP2 NP2 single 1.010 0.020
MCD CP5 CP4 single 1.524 0.020
MCD HP51 CP5 single 1.092 0.020
MCD HP52 CP5 single 1.092 0.020
MCD CP4 CP3 single 1.510 0.020
MCD HP41 CP4 single 1.092 0.020
MCD HP42 CP4 single 1.092 0.020
MCD OP1 CP3 double 1.220 0.020
MCD CP3 NP1 single 1.330 0.020
MCD NP1 CP2 single 1.450 0.020
MCD HNP1 NP1 single 1.010 0.020
MCD CP2 CP1 single 1.524 0.020
MCD HP21 CP2 single 1.092 0.020
MCD HP22 CP2 single 1.092 0.020
MCD CP1 CPS single 1.524 0.020
MCD HP11 CP1 single 1.092 0.020
MCD HP12 CP1 single 1.092 0.020
MCD O31 P3 deloc 1.510 0.020
MCD O32 P3 deloc 1.510 0.020
MCD O33 P3 deloc 1.510 0.020
MCD CPS CS1 single 1.510 0.020
MCD HPS1 CPS single 1.092 0.020
MCD HPS2 CPS single 1.092 0.020
MCD OS1 CS1 double 1.220 0.020
MCD CS1 CS2 single 1.500 0.020
MCD CS3 CS2 single 1.524 0.020
MCD CS2 CS4 single 1.500 0.020
MCD HS2 CS2 single 1.099 0.020
MCD HS31 CS3 single 1.059 0.020
MCD HS32 CS3 single 1.059 0.020
MCD HS33 CS3 single 1.059 0.020
MCD OS4 CS4 deloc 1.250 0.020
MCD 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
MCD OS5 CS4 OS4 123.000 3.000
MCD OS5 CS4 CS2 118.500 3.000
MCD OS4 CS4 CS2 118.500 3.000
MCD CS4 CS2 HS2 108.810 3.000
MCD CS4 CS2 CS3 109.470 3.000
MCD CS4 CS2 CS1 111.000 3.000
MCD HS2 CS2 CS3 108.340 3.000
MCD HS2 CS2 CS1 108.810 3.000
MCD CS3 CS2 CS1 109.470 3.000
MCD CS2 CS3 HS33 109.470 3.000
MCD CS2 CS3 HS32 109.470 3.000
MCD CS2 CS3 HS31 109.470 3.000
MCD HS33 CS3 HS32 109.470 3.000
MCD HS33 CS3 HS31 109.470 3.000
MCD HS32 CS3 HS31 109.470 3.000
MCD CS2 CS1 OS1 120.500 3.000
MCD CS2 CS1 CPS 120.000 3.000
MCD OS1 CS1 CPS 120.500 3.000
MCD CS1 CPS HPS1 109.470 3.000
MCD CS1 CPS HPS2 109.470 3.000
MCD CS1 CPS CP1 109.470 3.000
MCD HPS1 CPS HPS2 107.900 3.000
MCD HPS1 CPS CP1 109.470 3.000
MCD HPS2 CPS CP1 109.470 3.000
MCD CPS CP1 HP11 109.470 3.000
MCD CPS CP1 HP12 109.470 3.000
MCD CPS CP1 CP2 111.000 3.000
MCD HP11 CP1 HP12 107.900 3.000
MCD HP11 CP1 CP2 109.470 3.000
MCD HP12 CP1 CP2 109.470 3.000
MCD CP1 CP2 HP21 109.470 3.000
MCD CP1 CP2 HP22 109.470 3.000
MCD CP1 CP2 NP1 112.000 3.000
MCD HP21 CP2 HP22 107.900 3.000
MCD HP21 CP2 NP1 109.470 3.000
MCD HP22 CP2 NP1 109.470 3.000
MCD CP2 NP1 HNP1 118.500 3.000
MCD CP2 NP1 CP3 121.500 3.000
MCD HNP1 NP1 CP3 120.000 3.000
MCD NP1 CP3 OP1 123.000 3.000
MCD NP1 CP3 CP4 116.500 3.000
MCD OP1 CP3 CP4 120.500 3.000
MCD CP3 CP4 HP41 109.470 3.000
MCD CP3 CP4 HP42 109.470 3.000
MCD CP3 CP4 CP5 109.470 3.000
MCD HP41 CP4 HP42 107.900 3.000
MCD HP41 CP4 CP5 109.470 3.000
MCD HP42 CP4 CP5 109.470 3.000
MCD CP4 CP5 HP51 109.470 3.000
MCD CP4 CP5 HP52 109.470 3.000
MCD CP4 CP5 NP2 112.000 3.000
MCD HP51 CP5 HP52 107.900 3.000
MCD HP51 CP5 NP2 109.470 3.000
MCD HP52 CP5 NP2 109.470 3.000
MCD CP5 NP2 HNP2 118.500 3.000
MCD CP5 NP2 CP6 121.500 3.000
MCD HNP2 NP2 CP6 120.000 3.000
MCD NP2 CP6 OP2 123.000 3.000
MCD NP2 CP6 CP7 116.500 3.000
MCD OP2 CP6 CP7 120.500 3.000
MCD CP6 CP7 HP7 108.810 3.000
MCD CP6 CP7 OP3 109.470 3.000
MCD CP6 CP7 CPA 109.470 3.000
MCD HP7 CP7 OP3 109.470 3.000
MCD HP7 CP7 CPA 108.340 3.000
MCD OP3 CP7 CPA 109.470 3.000
MCD CP7 OP3 HOP3 109.470 3.000
MCD CP7 CPA CP9 111.000 3.000
MCD CP7 CPA CP8 111.000 3.000
MCD CP7 CPA CPB 111.000 3.000
MCD CP9 CPA CP8 111.000 3.000
MCD CP9 CPA CPB 111.000 3.000
MCD CP8 CPA CPB 111.000 3.000
MCD CPA CP9 HP93 109.470 3.000
MCD CPA CP9 HP92 109.470 3.000
MCD CPA CP9 HP91 109.470 3.000
MCD HP93 CP9 HP92 109.470 3.000
MCD HP93 CP9 HP91 109.470 3.000
MCD HP92 CP9 HP91 109.470 3.000
MCD CPA CP8 HP83 109.470 3.000
MCD CPA CP8 HP82 109.470 3.000
MCD CPA CP8 HP81 109.470 3.000
MCD HP83 CP8 HP82 109.470 3.000
MCD HP83 CP8 HP81 109.470 3.000
MCD HP82 CP8 HP81 109.470 3.000
MCD CPA CPB HPB1 109.470 3.000
MCD CPA CPB HPB2 109.470 3.000
MCD CPA CPB O7 109.500 3.000
MCD HPB1 CPB HPB2 107.900 3.000
MCD HPB1 CPB O7 109.470 3.000
MCD HPB2 CPB O7 109.470 3.000
MCD CPB O7 P2 120.500 3.000
MCD O7 P2 O21 108.200 3.000
MCD O7 P2 O22 108.200 3.000
MCD O7 P2 O6 102.600 3.000
MCD O21 P2 O22 119.900 3.000
MCD O21 P2 O6 108.200 3.000
MCD O22 P2 O6 108.200 3.000
MCD P2 O6 P1 120.500 3.000
MCD O6 P1 O11 108.200 3.000
MCD O6 P1 O12 108.200 3.000
MCD O6 P1 "O5'" 102.600 3.000
MCD O11 P1 O12 119.900 3.000
MCD O11 P1 "O5'" 108.200 3.000
MCD O12 P1 "O5'" 108.200 3.000
MCD P1 "O5'" "C5'" 120.500 3.000
MCD "O5'" "C5'" "H5'1" 109.470 3.000
MCD "O5'" "C5'" "H5'2" 109.470 3.000
MCD "O5'" "C5'" "C4'" 109.470 3.000
MCD "H5'1" "C5'" "H5'2" 107.900 3.000
MCD "H5'1" "C5'" "C4'" 109.470 3.000
MCD "H5'2" "C5'" "C4'" 109.470 3.000
MCD "C5'" "C4'" "H4'" 108.340 3.000
MCD "C5'" "C4'" "C3'" 111.000 3.000
MCD "C5'" "C4'" "O4'" 109.470 3.000
MCD "H4'" "C4'" "C3'" 108.340 3.000
MCD "H4'" "C4'" "O4'" 109.470 3.000
MCD "C3'" "C4'" "O4'" 109.470 3.000
MCD "C4'" "C3'" "H3'" 108.340 3.000
MCD "C4'" "C3'" "O3'" 109.470 3.000
MCD "C4'" "C3'" "C2'" 111.000 3.000
MCD "H3'" "C3'" "O3'" 109.470 3.000
MCD "H3'" "C3'" "C2'" 108.340 3.000
MCD "O3'" "C3'" "C2'" 109.470 3.000
MCD "C3'" "O3'" P3 120.500 3.000
MCD "O3'" P3 O33 108.200 3.000
MCD "O3'" P3 O32 108.200 3.000
MCD "O3'" P3 O31 108.200 3.000
MCD O33 P3 O32 119.900 3.000
MCD O33 P3 O31 119.900 3.000
MCD O32 P3 O31 119.900 3.000
MCD "C3'" "C2'" "H2'" 108.340 3.000
MCD "C3'" "C2'" "O2'" 109.470 3.000
MCD "C3'" "C2'" "C1'" 111.000 3.000
MCD "H2'" "C2'" "O2'" 109.470 3.000
MCD "H2'" "C2'" "C1'" 108.340 3.000
MCD "O2'" "C2'" "C1'" 109.470 3.000
MCD "C2'" "O2'" "HO2'" 109.470 3.000
MCD "C4'" "O4'" "C1'" 111.800 3.000
MCD "O4'" "C1'" "H1'" 109.470 3.000
MCD "O4'" "C1'" N9 109.470 3.000
MCD "O4'" "C1'" "C2'" 109.470 3.000
MCD "H1'" "C1'" N9 109.470 3.000
MCD "H1'" "C1'" "C2'" 108.340 3.000
MCD N9 "C1'" "C2'" 109.470 3.000
MCD "C1'" N9 C4 126.000 3.000
MCD "C1'" N9 C8 126.000 3.000
MCD C4 N9 C8 108.000 3.000
MCD N9 C4 N3 132.000 3.000
MCD N9 C4 C5 108.000 3.000
MCD N3 C4 C5 120.000 3.000
MCD C4 N3 C2 120.000 3.000
MCD N3 C2 H2 120.000 3.000
MCD N3 C2 N1 120.000 3.000
MCD H2 C2 N1 120.000 3.000
MCD C2 N1 C6 120.000 3.000
MCD N1 C6 N6 120.000 3.000
MCD N1 C6 C5 120.000 3.000
MCD N6 C6 C5 120.000 3.000
MCD C6 N6 HN62 120.000 3.000
MCD C6 N6 HN61 120.000 3.000
MCD HN62 N6 HN61 120.000 3.000
MCD C6 C5 N7 132.000 3.000
MCD C6 C5 C4 120.000 3.000
MCD N7 C5 C4 108.000 3.000
MCD C5 N7 C8 108.000 3.000
MCD N7 C8 H8 126.000 3.000
MCD N7 C8 N9 108.000 3.000
MCD 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
MCD var_1 OS5 CS4 CS2 CS1 179.949 20.000 3
MCD var_2 CS4 CS2 CS3 HS31 60.023 20.000 3
MCD var_3 CS4 CS2 CS1 CPS 149.965 20.000 3
MCD var_4 CS2 CS1 CPS CP1 -179.997 20.000 3
MCD var_5 CS1 CPS CP1 CP2 179.987 20.000 3
MCD var_6 CPS CP1 CP2 NP1 -179.967 20.000 3
MCD var_7 CP1 CP2 NP1 CP3 -179.970 20.000 3
MCD CONST_1 CP2 NP1 CP3 CP4 180.000 0.000 0
MCD var_8 NP1 CP3 CP4 CP5 -180.000 20.000 3
MCD var_9 CP3 CP4 CP5 NP2 179.987 20.000 3
MCD var_10 CP4 CP5 NP2 CP6 179.978 20.000 3
MCD CONST_2 CP5 NP2 CP6 CP7 180.000 0.000 0
MCD var_11 NP2 CP6 CP7 CPA 74.246 20.000 3
MCD var_12 CP6 CP7 OP3 HOP3 -60.041 20.000 1
MCD var_13 CP6 CP7 CPA CPB 175.059 20.000 1
MCD var_14 CP7 CPA CP9 HP91 -52.644 20.000 1
MCD var_15 CP7 CPA CP8 HP81 60.012 20.000 1
MCD var_16 CP7 CPA CPB O7 179.985 20.000 1
MCD var_17 CPA CPB O7 P2 179.977 20.000 1
MCD var_18 CPB O7 P2 O6 179.986 20.000 1
MCD var_19 O7 P2 O6 P1 179.953 20.000 1
MCD var_20 P2 O6 P1 "O5'" -179.982 20.000 1
MCD var_21 O6 P1 "O5'" "C5'" -179.958 20.000 1
MCD var_22 P1 "O5'" "C5'" "C4'" 179.994 20.000 1
MCD var_23 "O5'" "C5'" "C4'" "O4'" 61.690 20.000 3
MCD var_24 "C5'" "C4'" "C3'" "C2'" -120.000 20.000 3
MCD var_25 "C4'" "C3'" "O3'" P3 -123.834 20.000 1
MCD var_26 "C3'" "O3'" P3 O31 59.987 20.000 1
MCD var_27 "C4'" "C3'" "C2'" "O2'" -150.000 20.000 3
MCD var_28 "C3'" "C2'" "O2'" "HO2'" 174.119 20.000 1
MCD var_29 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
MCD var_30 "C4'" "O4'" "C1'" N9 -150.000 20.000 1
MCD var_31 "O4'" "C1'" "C2'" "C3'" 30.000 20.000 3
MCD var_32 "O4'" "C1'" N9 C4 -151.755 20.000 1
MCD CONST_3 "C1'" N9 C4 N3 0.000 0.000 0
MCD CONST_4 N9 C4 C5 C6 180.000 0.000 0
MCD CONST_5 N9 C4 N3 C2 180.000 0.000 0
MCD CONST_6 C4 N3 C2 N1 0.000 0.000 0
MCD CONST_7 N3 C2 N1 C6 0.000 0.000 0
MCD CONST_8 C2 N1 C6 C5 0.000 0.000 0
MCD CONST_9 N1 C6 N6 HN61 0.114 0.000 0
MCD CONST_10 N1 C6 C5 N7 180.000 0.000 0
MCD CONST_11 C6 C5 N7 C8 180.000 0.000 0
MCD CONST_12 C5 N7 C8 N9 0.000 0.000 0
MCD 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
MCD chir_01 "C1'" N9 "C2'" "O4'" negativ
MCD chir_02 "C2'" "C1'" "O2'" "C3'" positiv
MCD chir_03 "C3'" "C2'" "O3'" "C4'" positiv
MCD chir_04 "C4'" "C3'" "O4'" "C5'" positiv
MCD chir_05 CPA CPB CP7 CP9 positiv
MCD chir_06 CP7 CPA OP3 CP6 negativ
MCD chir_07 CS2 CS1 CS3 CS4 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
MCD plan-1 C8 0.020
MCD plan-1 N9 0.020
MCD plan-1 N7 0.020
MCD plan-1 H8 0.020
MCD plan-1 C4 0.020
MCD plan-1 "C1'" 0.020
MCD plan-1 C5 0.020
MCD plan-1 N3 0.020
MCD plan-1 C2 0.020
MCD plan-1 N1 0.020
MCD plan-1 C6 0.020
MCD plan-1 H2 0.020
MCD plan-1 N6 0.020
MCD plan-1 HN62 0.020
MCD plan-1 HN61 0.020
MCD plan-2 N6 0.020
MCD plan-2 C6 0.020
MCD plan-2 HN61 0.020
MCD plan-2 HN62 0.020
MCD plan-3 CP6 0.020
MCD plan-3 CP7 0.020
MCD plan-3 OP2 0.020
MCD plan-3 NP2 0.020
MCD plan-3 HNP2 0.020
MCD plan-4 NP2 0.020
MCD plan-4 CP6 0.020
MCD plan-4 CP5 0.020
MCD plan-4 HNP2 0.020
MCD plan-5 CP3 0.020
MCD plan-5 CP4 0.020
MCD plan-5 OP1 0.020
MCD plan-5 NP1 0.020
MCD plan-5 HNP1 0.020
MCD plan-6 NP1 0.020
MCD plan-6 CP3 0.020
MCD plan-6 CP2 0.020
MCD plan-6 HNP1 0.020
MCD plan-7 CS1 0.020
MCD plan-7 CPS 0.020
MCD plan-7 OS1 0.020
MCD plan-7 CS2 0.020
MCD plan-8 CS4 0.020
MCD plan-8 CS2 0.020
MCD plan-8 OS4 0.020
MCD plan-8 OS5 0.020
# ------------------------------------------------------
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