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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
DAK DAK '4-(N,N-DIMETHYLAMINO)CINNAMOYL-COA ' non-polymer 104 61 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DAK
#
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
DAK OD1 O O 0.000 0.000 0.000 0.000
DAK CD1 C C 0.000 0.561 -0.789 -0.739
DAK CD2 C C1 0.000 1.961 -0.578 -1.105
DAK HD21 H H 0.000 2.458 -1.275 -1.758
DAK CD3 C C1 0.000 2.631 0.491 -0.624
DAK HD31 H H 0.000 2.135 1.188 0.030
DAK CD4 C CR6 0.000 4.038 0.703 -0.992
DAK CD5 C CR16 0.000 4.735 1.811 -0.495
DAK HD51 H H 0.000 4.239 2.514 0.163
DAK CD6 C CR16 0.000 6.047 2.005 -0.841
DAK HD61 H H 0.000 6.587 2.861 -0.457
DAK CD9 C CR16 0.000 4.685 -0.202 -1.842
DAK HD91 H H 0.000 4.151 -1.062 -2.226
DAK CD8 C CR16 0.000 5.996 0.002 -2.188
DAK HD81 H H 0.000 6.496 -0.694 -2.851
DAK CD7 C CR6 0.000 6.687 1.102 -1.686
DAK ND1 N N 0.000 8.019 1.303 -2.035
DAK CDB C CH3 0.000 8.694 0.353 -2.924
DAK HDB3 H H 0.000 8.688 -0.611 -2.484
DAK HDB2 H H 0.000 8.190 0.318 -3.855
DAK HDB1 H H 0.000 9.696 0.663 -3.078
DAK CDA C CH3 0.000 8.746 2.462 -1.513
DAK HDA3 H H 0.000 8.264 3.353 -1.824
DAK HDA2 H H 0.000 8.763 2.424 -0.454
DAK HDA1 H H 0.000 9.740 2.453 -1.880
DAK S S S2 0.000 -0.313 -2.184 -1.366
DAK CP1 C CH2 0.000 -1.928 -1.914 -0.596
DAK HP11 H H 0.000 -2.331 -0.953 -0.923
DAK HP12 H H 0.000 -1.817 -1.910 0.490
DAK CP2 C CH2 0.000 -2.883 -3.036 -1.009
DAK HP21 H H 0.000 -2.479 -3.997 -0.682
DAK HP22 H H 0.000 -2.992 -3.039 -2.095
DAK NP1 N NH1 0.000 -4.191 -2.818 -0.386
DAK HN11 H H 0.000 -4.339 -2.017 0.211
DAK CP3 C C 0.000 -5.198 -3.686 -0.609
DAK OP1 O O 0.000 -5.020 -4.649 -1.326
DAK CP4 C CH2 0.000 -6.543 -3.463 0.033
DAK HP41 H H 0.000 -6.946 -2.502 -0.294
DAK HP42 H H 0.000 -6.432 -3.459 1.119
DAK CP5 C CH2 0.000 -7.498 -4.584 -0.380
DAK HP51 H H 0.000 -7.093 -5.545 -0.054
DAK HP52 H H 0.000 -7.608 -4.586 -1.467
DAK NP2 N NH1 0.000 -8.805 -4.366 0.244
DAK HN21 H H 0.000 -8.952 -3.565 0.841
DAK CP6 C C 0.000 -9.811 -5.234 0.020
DAK OP2 O O 0.000 -9.624 -6.216 -0.668
DAK CP7 C CH1 0.000 -11.169 -4.987 0.627
DAK HP71 H H 0.000 -11.053 -4.715 1.686
DAK OP3 O OH1 0.000 -11.960 -6.173 0.524
DAK HO31 H H 0.000 -12.061 -6.412 -0.408
DAK CP8 C CT 0.000 -11.861 -3.846 -0.121
DAK CPA C CH3 0.000 -11.890 -4.160 -1.618
DAK HPA3 H H 0.000 -12.370 -3.371 -2.136
DAK HPA2 H H 0.000 -10.899 -4.266 -1.977
DAK HPA1 H H 0.000 -12.421 -5.062 -1.780
DAK CPB C CH3 0.000 -11.092 -2.544 0.112
DAK HPB3 H H 0.000 -11.638 -1.733 -0.296
DAK HPB2 H H 0.000 -10.960 -2.392 1.152
DAK HPB1 H H 0.000 -10.145 -2.603 -0.358
DAK CP9 C CH2 0.000 -13.293 -3.693 0.395
DAK HP91 H H 0.000 -13.273 -3.469 1.464
DAK HP92 H H 0.000 -13.841 -4.623 0.230
DAK O7 O O2 0.000 -13.939 -2.627 -0.303
DAK P2 P P 0.000 -15.434 -2.521 0.288
DAK O21 O OP -0.500 -15.372 -2.358 1.761
DAK O22 O OP -0.500 -16.183 -3.758 -0.042
DAK O6 O O2 0.000 -16.180 -1.252 -0.363
DAK P1 P P 0.000 -17.408 -0.885 0.612
DAK O11 O OP -0.500 -16.945 -0.910 2.020
DAK O12 O OP -0.500 -18.497 -1.876 0.431
DAK "O5'" O O2 0.000 -17.956 0.585 0.252
DAK "C5'" C CH2 0.000 -18.958 0.901 1.221
DAK "H5'1" H H 0.000 -18.517 0.883 2.219
DAK "H5'2" H H 0.000 -19.761 0.163 1.166
DAK "C4'" C CH1 0.000 -19.523 2.293 0.935
DAK "H4'1" H H 0.000 -18.706 3.026 0.888
DAK "C3'" C CH1 0.000 -20.520 2.692 2.041
DAK "H3'1" H H 0.000 -20.644 1.870 2.760
DAK "O3'" O O2 0.000 -20.090 3.880 2.708
DAK P3 P P 0.000 -19.988 3.523 4.274
DAK O33 O OP -0.666 -19.655 4.774 5.056
DAK O32 O OP -0.666 -18.902 2.491 4.488
DAK O31 O OP -0.666 -21.312 2.968 4.752
DAK "C2'" C CH1 0.000 -21.847 2.947 1.278
DAK "H2'1" H H 0.000 -22.497 2.062 1.315
DAK "O2'" O OH1 0.000 -22.519 4.096 1.796
DAK HO21 H H 0.000 -23.292 4.291 1.249
DAK "O4'" O O2 0.000 -20.243 2.284 -0.309
DAK "C1'" C CH1 0.000 -21.346 3.204 -0.166
DAK "H1'1" H H 0.000 -21.001 4.241 -0.276
DAK N9 N NR5 0.000 -22.398 2.905 -1.141
DAK C4 C CR56 0.000 -23.346 3.780 -1.606
DAK N3 N NRD6 0.000 -23.627 5.062 -1.390
DAK C2 C CR16 0.000 -24.632 5.642 -2.013
DAK H22A H H 0.000 -24.837 6.686 -1.811
DAK C8 C CR15 0.000 -22.617 1.704 -1.749
DAK H81 H H 0.000 -22.032 0.808 -1.584
DAK N7 N NRD5 0.000 -23.633 1.794 -2.556
DAK C5 C CR56 0.000 -24.130 3.053 -2.519
DAK C6 C CR6 0.000 -25.191 3.717 -3.158
DAK N1 N NRD6 0.000 -25.399 4.999 -2.874
DAK N6 N NH2 0.000 -26.000 3.051 -4.062
DAK HN62 H H 0.000 -26.766 3.534 -4.522
DAK HN61 H H 0.000 -25.838 2.072 -4.276
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
DAK OD1 n/a CD1 START
DAK CD1 OD1 S .
DAK CD2 CD1 CD3 .
DAK HD21 CD2 . .
DAK CD3 CD2 CD4 .
DAK HD31 CD3 . .
DAK CD4 CD3 CD9 .
DAK CD5 CD4 CD6 .
DAK HD51 CD5 . .
DAK CD6 CD5 HD61 .
DAK HD61 CD6 . .
DAK CD9 CD4 CD8 .
DAK HD91 CD9 . .
DAK CD8 CD9 CD7 .
DAK HD81 CD8 . .
DAK CD7 CD8 ND1 .
DAK ND1 CD7 CDA .
DAK CDB ND1 HDB1 .
DAK HDB3 CDB . .
DAK HDB2 CDB . .
DAK HDB1 CDB . .
DAK CDA ND1 HDA1 .
DAK HDA3 CDA . .
DAK HDA2 CDA . .
DAK HDA1 CDA . .
DAK S CD1 CP1 .
DAK CP1 S CP2 .
DAK HP11 CP1 . .
DAK HP12 CP1 . .
DAK CP2 CP1 NP1 .
DAK HP21 CP2 . .
DAK HP22 CP2 . .
DAK NP1 CP2 CP3 .
DAK HN11 NP1 . .
DAK CP3 NP1 CP4 .
DAK OP1 CP3 . .
DAK CP4 CP3 CP5 .
DAK HP41 CP4 . .
DAK HP42 CP4 . .
DAK CP5 CP4 NP2 .
DAK HP51 CP5 . .
DAK HP52 CP5 . .
DAK NP2 CP5 CP6 .
DAK HN21 NP2 . .
DAK CP6 NP2 CP7 .
DAK OP2 CP6 . .
DAK CP7 CP6 CP8 .
DAK HP71 CP7 . .
DAK OP3 CP7 HO31 .
DAK HO31 OP3 . .
DAK CP8 CP7 CP9 .
DAK CPA CP8 HPA1 .
DAK HPA3 CPA . .
DAK HPA2 CPA . .
DAK HPA1 CPA . .
DAK CPB CP8 HPB1 .
DAK HPB3 CPB . .
DAK HPB2 CPB . .
DAK HPB1 CPB . .
DAK CP9 CP8 O7 .
DAK HP91 CP9 . .
DAK HP92 CP9 . .
DAK O7 CP9 P2 .
DAK P2 O7 O6 .
DAK O21 P2 . .
DAK O22 P2 . .
DAK O6 P2 P1 .
DAK P1 O6 "O5'" .
DAK O11 P1 . .
DAK O12 P1 . .
DAK "O5'" P1 "C5'" .
DAK "C5'" "O5'" "C4'" .
DAK "H5'1" "C5'" . .
DAK "H5'2" "C5'" . .
DAK "C4'" "C5'" "O4'" .
DAK "H4'1" "C4'" . .
DAK "C3'" "C4'" "C2'" .
DAK "H3'1" "C3'" . .
DAK "O3'" "C3'" P3 .
DAK P3 "O3'" O31 .
DAK O33 P3 . .
DAK O32 P3 . .
DAK O31 P3 . .
DAK "C2'" "C3'" "O2'" .
DAK "H2'1" "C2'" . .
DAK "O2'" "C2'" HO21 .
DAK HO21 "O2'" . .
DAK "O4'" "C4'" "C1'" .
DAK "C1'" "O4'" N9 .
DAK "H1'1" "C1'" . .
DAK N9 "C1'" C8 .
DAK C4 N9 N3 .
DAK N3 C4 C2 .
DAK C2 N3 H22A .
DAK H22A C2 . .
DAK C8 N9 N7 .
DAK H81 C8 . .
DAK N7 C8 C5 .
DAK C5 N7 C6 .
DAK C6 C5 N6 .
DAK N1 C6 . .
DAK N6 C6 HN61 .
DAK HN62 N6 . .
DAK HN61 N6 . END
DAK N1 C2 . ADD
DAK C4 C5 . ADD
DAK "C1'" "C2'" . ADD
DAK CD7 CD6 . 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
DAK N1 C2 single 1.337 0.020
DAK N1 C6 double 1.350 0.020
DAK C2 N3 double 1.337 0.020
DAK H22A C2 single 1.083 0.020
DAK N3 C4 single 1.355 0.020
DAK C4 C5 double 1.490 0.020
DAK C4 N9 single 1.337 0.020
DAK C6 C5 single 1.490 0.020
DAK C5 N7 single 1.350 0.020
DAK N6 C6 single 1.355 0.020
DAK HN61 N6 single 1.010 0.020
DAK HN62 N6 single 1.010 0.020
DAK N7 C8 double 1.350 0.020
DAK C8 N9 single 1.337 0.020
DAK H81 C8 single 1.083 0.020
DAK N9 "C1'" single 1.485 0.020
DAK "C1'" "C2'" single 1.524 0.020
DAK "C1'" "O4'" single 1.426 0.020
DAK "H1'1" "C1'" single 1.099 0.020
DAK "O2'" "C2'" single 1.432 0.020
DAK "C2'" "C3'" single 1.524 0.020
DAK "H2'1" "C2'" single 1.099 0.020
DAK HO21 "O2'" single 0.967 0.020
DAK "O3'" "C3'" single 1.426 0.020
DAK "C3'" "C4'" single 1.524 0.020
DAK "H3'1" "C3'" single 1.099 0.020
DAK P3 "O3'" single 1.610 0.020
DAK O31 P3 deloc 1.510 0.020
DAK O32 P3 deloc 1.510 0.020
DAK O33 P3 deloc 1.510 0.020
DAK "O4'" "C4'" single 1.426 0.020
DAK "C4'" "C5'" single 1.524 0.020
DAK "H4'1" "C4'" single 1.099 0.020
DAK "C5'" "O5'" single 1.426 0.020
DAK "H5'1" "C5'" single 1.092 0.020
DAK "H5'2" "C5'" single 1.092 0.020
DAK "O5'" P1 single 1.610 0.020
DAK O11 P1 deloc 1.510 0.020
DAK O12 P1 deloc 1.510 0.020
DAK P1 O6 single 1.610 0.020
DAK O6 P2 single 1.610 0.020
DAK O21 P2 deloc 1.510 0.020
DAK O22 P2 deloc 1.510 0.020
DAK P2 O7 single 1.610 0.020
DAK O7 CP9 single 1.426 0.020
DAK CP9 CP8 single 1.524 0.020
DAK CPA CP8 single 1.524 0.020
DAK CPB CP8 single 1.524 0.020
DAK CP8 CP7 single 1.524 0.020
DAK HP91 CP9 single 1.092 0.020
DAK HP92 CP9 single 1.092 0.020
DAK HPA1 CPA single 1.059 0.020
DAK HPA2 CPA single 1.059 0.020
DAK HPA3 CPA single 1.059 0.020
DAK HPB1 CPB single 1.059 0.020
DAK HPB2 CPB single 1.059 0.020
DAK HPB3 CPB single 1.059 0.020
DAK OP3 CP7 single 1.432 0.020
DAK CP7 CP6 single 1.500 0.020
DAK HP71 CP7 single 1.099 0.020
DAK HO31 OP3 single 0.967 0.020
DAK OP2 CP6 double 1.220 0.020
DAK CP6 NP2 single 1.330 0.020
DAK NP2 CP5 single 1.450 0.020
DAK HN21 NP2 single 1.010 0.020
DAK CP5 CP4 single 1.524 0.020
DAK HP51 CP5 single 1.092 0.020
DAK HP52 CP5 single 1.092 0.020
DAK CP4 CP3 single 1.510 0.020
DAK HP41 CP4 single 1.092 0.020
DAK HP42 CP4 single 1.092 0.020
DAK OP1 CP3 double 1.220 0.020
DAK CP3 NP1 single 1.330 0.020
DAK NP1 CP2 single 1.450 0.020
DAK HN11 NP1 single 1.010 0.020
DAK CP2 CP1 single 1.524 0.020
DAK HP21 CP2 single 1.092 0.020
DAK HP22 CP2 single 1.092 0.020
DAK CP1 S single 1.762 0.020
DAK HP11 CP1 single 1.092 0.020
DAK HP12 CP1 single 1.092 0.020
DAK S CD1 single 1.665 0.020
DAK CD7 CD6 double 1.390 0.020
DAK CD7 CD8 single 1.390 0.020
DAK ND1 CD7 single 1.400 0.020
DAK CD6 CD5 single 1.390 0.020
DAK HD61 CD6 single 1.083 0.020
DAK CD5 CD4 double 1.390 0.020
DAK HD51 CD5 single 1.083 0.020
DAK CD9 CD4 single 1.390 0.020
DAK CD4 CD3 single 1.480 0.020
DAK CD8 CD9 double 1.390 0.020
DAK HD91 CD9 single 1.083 0.020
DAK HD81 CD8 single 1.083 0.020
DAK CDA ND1 single 1.455 0.020
DAK CDB ND1 single 1.455 0.020
DAK HDA1 CDA single 1.059 0.020
DAK HDA2 CDA single 1.059 0.020
DAK HDA3 CDA single 1.059 0.020
DAK HDB1 CDB single 1.059 0.020
DAK HDB2 CDB single 1.059 0.020
DAK HDB3 CDB single 1.059 0.020
DAK CD3 CD2 double 1.330 0.020
DAK HD31 CD3 single 1.077 0.020
DAK CD2 CD1 single 1.475 0.020
DAK HD21 CD2 single 1.077 0.020
DAK CD1 OD1 double 1.220 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
DAK OD1 CD1 CD2 120.500 3.000
DAK OD1 CD1 S 120.000 3.000
DAK CD2 CD1 S 120.000 3.000
DAK CD1 CD2 HD21 120.000 3.000
DAK CD1 CD2 CD3 120.000 3.000
DAK HD21 CD2 CD3 120.000 3.000
DAK CD2 CD3 HD31 120.000 3.000
DAK CD2 CD3 CD4 120.000 3.000
DAK HD31 CD3 CD4 120.000 3.000
DAK CD3 CD4 CD5 120.000 3.000
DAK CD3 CD4 CD9 120.000 3.000
DAK CD5 CD4 CD9 120.000 3.000
DAK CD4 CD5 HD51 120.000 3.000
DAK CD4 CD5 CD6 120.000 3.000
DAK HD51 CD5 CD6 120.000 3.000
DAK CD5 CD6 HD61 120.000 3.000
DAK CD5 CD6 CD7 120.000 3.000
DAK HD61 CD6 CD7 120.000 3.000
DAK CD4 CD9 HD91 120.000 3.000
DAK CD4 CD9 CD8 120.000 3.000
DAK HD91 CD9 CD8 120.000 3.000
DAK CD9 CD8 HD81 120.000 3.000
DAK CD9 CD8 CD7 120.000 3.000
DAK HD81 CD8 CD7 120.000 3.000
DAK CD8 CD7 ND1 120.000 3.000
DAK CD8 CD7 CD6 120.000 3.000
DAK ND1 CD7 CD6 120.000 3.000
DAK CD7 ND1 CDB 120.000 3.000
DAK CD7 ND1 CDA 120.000 3.000
DAK CDB ND1 CDA 120.000 3.000
DAK ND1 CDB HDB3 109.470 3.000
DAK ND1 CDB HDB2 109.470 3.000
DAK ND1 CDB HDB1 109.470 3.000
DAK HDB3 CDB HDB2 109.470 3.000
DAK HDB3 CDB HDB1 109.470 3.000
DAK HDB2 CDB HDB1 109.470 3.000
DAK ND1 CDA HDA3 109.470 3.000
DAK ND1 CDA HDA2 109.470 3.000
DAK ND1 CDA HDA1 109.470 3.000
DAK HDA3 CDA HDA2 109.470 3.000
DAK HDA3 CDA HDA1 109.470 3.000
DAK HDA2 CDA HDA1 109.470 3.000
DAK CD1 S CP1 99.964 3.000
DAK S CP1 HP11 109.500 3.000
DAK S CP1 HP12 109.500 3.000
DAK S CP1 CP2 109.500 3.000
DAK HP11 CP1 HP12 107.900 3.000
DAK HP11 CP1 CP2 109.470 3.000
DAK HP12 CP1 CP2 109.470 3.000
DAK CP1 CP2 HP21 109.470 3.000
DAK CP1 CP2 HP22 109.470 3.000
DAK CP1 CP2 NP1 112.000 3.000
DAK HP21 CP2 HP22 107.900 3.000
DAK HP21 CP2 NP1 109.470 3.000
DAK HP22 CP2 NP1 109.470 3.000
DAK CP2 NP1 HN11 118.500 3.000
DAK CP2 NP1 CP3 121.500 3.000
DAK HN11 NP1 CP3 120.000 3.000
DAK NP1 CP3 OP1 123.000 3.000
DAK NP1 CP3 CP4 116.500 3.000
DAK OP1 CP3 CP4 120.500 3.000
DAK CP3 CP4 HP41 109.470 3.000
DAK CP3 CP4 HP42 109.470 3.000
DAK CP3 CP4 CP5 109.470 3.000
DAK HP41 CP4 HP42 107.900 3.000
DAK HP41 CP4 CP5 109.470 3.000
DAK HP42 CP4 CP5 109.470 3.000
DAK CP4 CP5 HP51 109.470 3.000
DAK CP4 CP5 HP52 109.470 3.000
DAK CP4 CP5 NP2 112.000 3.000
DAK HP51 CP5 HP52 107.900 3.000
DAK HP51 CP5 NP2 109.470 3.000
DAK HP52 CP5 NP2 109.470 3.000
DAK CP5 NP2 HN21 118.500 3.000
DAK CP5 NP2 CP6 121.500 3.000
DAK HN21 NP2 CP6 120.000 3.000
DAK NP2 CP6 OP2 123.000 3.000
DAK NP2 CP6 CP7 116.500 3.000
DAK OP2 CP6 CP7 120.500 3.000
DAK CP6 CP7 HP71 108.810 3.000
DAK CP6 CP7 OP3 109.470 3.000
DAK CP6 CP7 CP8 109.470 3.000
DAK HP71 CP7 OP3 109.470 3.000
DAK HP71 CP7 CP8 108.340 3.000
DAK OP3 CP7 CP8 109.470 3.000
DAK CP7 OP3 HO31 109.470 3.000
DAK CP7 CP8 CPA 111.000 3.000
DAK CP7 CP8 CPB 111.000 3.000
DAK CP7 CP8 CP9 111.000 3.000
DAK CPA CP8 CPB 111.000 3.000
DAK CPA CP8 CP9 111.000 3.000
DAK CPB CP8 CP9 111.000 3.000
DAK CP8 CPA HPA3 109.470 3.000
DAK CP8 CPA HPA2 109.470 3.000
DAK CP8 CPA HPA1 109.470 3.000
DAK HPA3 CPA HPA2 109.470 3.000
DAK HPA3 CPA HPA1 109.470 3.000
DAK HPA2 CPA HPA1 109.470 3.000
DAK CP8 CPB HPB3 109.470 3.000
DAK CP8 CPB HPB2 109.470 3.000
DAK CP8 CPB HPB1 109.470 3.000
DAK HPB3 CPB HPB2 109.470 3.000
DAK HPB3 CPB HPB1 109.470 3.000
DAK HPB2 CPB HPB1 109.470 3.000
DAK CP8 CP9 HP91 109.470 3.000
DAK CP8 CP9 HP92 109.470 3.000
DAK CP8 CP9 O7 109.500 3.000
DAK HP91 CP9 HP92 107.900 3.000
DAK HP91 CP9 O7 109.470 3.000
DAK HP92 CP9 O7 109.470 3.000
DAK CP9 O7 P2 120.500 3.000
DAK O7 P2 O21 108.200 3.000
DAK O7 P2 O22 108.200 3.000
DAK O7 P2 O6 102.600 3.000
DAK O21 P2 O22 119.900 3.000
DAK O21 P2 O6 108.200 3.000
DAK O22 P2 O6 108.200 3.000
DAK P2 O6 P1 120.500 3.000
DAK O6 P1 O11 108.200 3.000
DAK O6 P1 O12 108.200 3.000
DAK O6 P1 "O5'" 102.600 3.000
DAK O11 P1 O12 119.900 3.000
DAK O11 P1 "O5'" 108.200 3.000
DAK O12 P1 "O5'" 108.200 3.000
DAK P1 "O5'" "C5'" 120.500 3.000
DAK "O5'" "C5'" "H5'1" 109.470 3.000
DAK "O5'" "C5'" "H5'2" 109.470 3.000
DAK "O5'" "C5'" "C4'" 109.470 3.000
DAK "H5'1" "C5'" "H5'2" 107.900 3.000
DAK "H5'1" "C5'" "C4'" 109.470 3.000
DAK "H5'2" "C5'" "C4'" 109.470 3.000
DAK "C5'" "C4'" "H4'1" 108.340 3.000
DAK "C5'" "C4'" "C3'" 111.000 3.000
DAK "C5'" "C4'" "O4'" 109.470 3.000
DAK "H4'1" "C4'" "C3'" 108.340 3.000
DAK "H4'1" "C4'" "O4'" 109.470 3.000
DAK "C3'" "C4'" "O4'" 109.470 3.000
DAK "C4'" "C3'" "H3'1" 108.340 3.000
DAK "C4'" "C3'" "O3'" 109.470 3.000
DAK "C4'" "C3'" "C2'" 111.000 3.000
DAK "H3'1" "C3'" "O3'" 109.470 3.000
DAK "H3'1" "C3'" "C2'" 108.340 3.000
DAK "O3'" "C3'" "C2'" 109.470 3.000
DAK "C3'" "O3'" P3 120.500 3.000
DAK "O3'" P3 O33 108.200 3.000
DAK "O3'" P3 O32 108.200 3.000
DAK "O3'" P3 O31 108.200 3.000
DAK O33 P3 O32 119.900 3.000
DAK O33 P3 O31 119.900 3.000
DAK O32 P3 O31 119.900 3.000
DAK "C3'" "C2'" "H2'1" 108.340 3.000
DAK "C3'" "C2'" "O2'" 109.470 3.000
DAK "C3'" "C2'" "C1'" 111.000 3.000
DAK "H2'1" "C2'" "O2'" 109.470 3.000
DAK "H2'1" "C2'" "C1'" 108.340 3.000
DAK "O2'" "C2'" "C1'" 109.470 3.000
DAK "C2'" "O2'" HO21 109.470 3.000
DAK "C4'" "O4'" "C1'" 111.800 3.000
DAK "O4'" "C1'" "H1'1" 109.470 3.000
DAK "O4'" "C1'" N9 109.470 3.000
DAK "O4'" "C1'" "C2'" 109.470 3.000
DAK "H1'1" "C1'" N9 109.470 3.000
DAK "H1'1" "C1'" "C2'" 108.340 3.000
DAK N9 "C1'" "C2'" 109.470 3.000
DAK "C1'" N9 C4 126.000 3.000
DAK "C1'" N9 C8 126.000 3.000
DAK C4 N9 C8 108.000 3.000
DAK N9 C4 N3 132.000 3.000
DAK N9 C4 C5 108.000 3.000
DAK N3 C4 C5 120.000 3.000
DAK C4 N3 C2 120.000 3.000
DAK N3 C2 H22A 120.000 3.000
DAK N3 C2 N1 120.000 3.000
DAK H22A C2 N1 120.000 3.000
DAK N9 C8 H81 126.000 3.000
DAK N9 C8 N7 108.000 3.000
DAK H81 C8 N7 126.000 3.000
DAK C8 N7 C5 108.000 3.000
DAK N7 C5 C6 132.000 3.000
DAK N7 C5 C4 108.000 3.000
DAK C6 C5 C4 120.000 3.000
DAK C5 C6 N1 120.000 3.000
DAK C5 C6 N6 120.000 3.000
DAK N1 C6 N6 120.000 3.000
DAK C6 N1 C2 120.000 3.000
DAK C6 N6 HN62 120.000 3.000
DAK C6 N6 HN61 120.000 3.000
DAK HN62 N6 HN61 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
DAK var_1 OD1 CD1 CD2 CD3 -0.016 20.000 1
DAK CONST_1 CD1 CD2 CD3 CD4 -179.978 0.000 0
DAK var_2 CD2 CD3 CD4 CD9 0.034 20.000 1
DAK CONST_2 CD3 CD4 CD5 CD6 180.000 0.000 0
DAK CONST_3 CD4 CD5 CD6 CD7 0.000 0.000 0
DAK CONST_4 CD3 CD4 CD9 CD8 180.000 0.000 0
DAK CONST_5 CD4 CD9 CD8 CD7 0.000 0.000 0
DAK CONST_6 CD9 CD8 CD7 ND1 180.000 0.000 0
DAK CONST_7 CD8 CD7 CD6 CD5 0.000 0.000 0
DAK var_3 CD8 CD7 ND1 CDA 179.762 20.000 1
DAK var_4 CD7 ND1 CDB HDB1 -179.987 20.000 1
DAK var_5 CD7 ND1 CDA HDA1 -179.991 20.000 1
DAK var_6 OD1 CD1 S CP1 0.034 20.000 1
DAK var_7 CD1 S CP1 CP2 179.995 20.000 1
DAK var_8 S CP1 CP2 NP1 179.999 20.000 3
DAK var_9 CP1 CP2 NP1 CP3 179.987 20.000 3
DAK CONST_8 CP2 NP1 CP3 CP4 180.000 0.000 0
DAK var_10 NP1 CP3 CP4 CP5 179.999 20.000 3
DAK var_11 CP3 CP4 CP5 NP2 179.981 20.000 3
DAK var_12 CP4 CP5 NP2 CP6 179.957 20.000 3
DAK CONST_9 CP5 NP2 CP6 CP7 180.000 0.000 0
DAK var_13 NP2 CP6 CP7 CP8 73.791 20.000 3
DAK var_14 CP6 CP7 OP3 HO31 -59.934 20.000 1
DAK var_15 CP6 CP7 CP8 CP9 174.042 20.000 1
DAK var_16 CP7 CP8 CPA HPA1 59.938 20.000 1
DAK var_17 CP7 CP8 CPB HPB1 67.488 20.000 1
DAK var_18 CP7 CP8 CP9 O7 179.979 20.000 1
DAK var_19 CP8 CP9 O7 P2 -179.965 20.000 1
DAK var_20 CP9 O7 P2 O6 175.012 20.000 1
DAK var_21 O7 P2 O6 P1 -160.035 20.000 1
DAK var_22 P2 O6 P1 "O5'" 165.010 20.000 1
DAK var_23 O6 P1 "O5'" "C5'" -174.982 20.000 1
DAK var_24 P1 "O5'" "C5'" "C4'" 179.972 20.000 1
DAK var_25 "O5'" "C5'" "C4'" "O4'" 66.713 20.000 3
DAK var_26 "C5'" "C4'" "C3'" "C2'" -120.000 20.000 3
DAK var_27 "C4'" "C3'" "O3'" P3 -123.758 20.000 1
DAK var_28 "C3'" "O3'" P3 O31 -55.039 20.000 1
DAK var_29 "C4'" "C3'" "C2'" "O2'" -150.000 20.000 3
DAK var_30 "C3'" "C2'" "O2'" HO21 174.115 20.000 1
DAK var_31 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
DAK var_32 "C4'" "O4'" "C1'" N9 -150.000 20.000 1
DAK var_33 "O4'" "C1'" "C2'" "C3'" 30.000 20.000 3
DAK var_34 "O4'" "C1'" N9 C8 23.641 20.000 1
DAK CONST_10 "C1'" N9 C4 N3 0.000 0.000 0
DAK CONST_11 N9 C4 C5 N7 0.000 0.000 0
DAK CONST_12 N9 C4 N3 C2 180.000 0.000 0
DAK CONST_13 C4 N3 C2 N1 0.000 0.000 0
DAK CONST_14 "C1'" N9 C8 N7 180.000 0.000 0
DAK CONST_15 N9 C8 N7 C5 0.000 0.000 0
DAK CONST_16 C8 N7 C5 C6 180.000 0.000 0
DAK CONST_17 N7 C5 C6 N6 0.000 0.000 0
DAK CONST_18 C5 C6 N1 C2 0.000 0.000 0
DAK CONST_19 C6 N1 C2 N3 0.000 0.000 0
DAK CONST_20 C5 C6 N6 HN61 -0.012 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
DAK chir_01 "C1'" N9 "C2'" "O4'" negativ
DAK chir_02 "C2'" "C1'" "O2'" "C3'" positiv
DAK chir_03 "C3'" "C2'" "O3'" "C4'" positiv
DAK chir_04 "C4'" "C3'" "O4'" "C5'" positiv
DAK chir_05 CP8 CP9 CPA CPB negativ
DAK chir_06 CP7 CP8 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
DAK plan-1 N1 0.020
DAK plan-1 C2 0.020
DAK plan-1 C6 0.020
DAK plan-1 N3 0.020
DAK plan-1 H22A 0.020
DAK plan-1 C4 0.020
DAK plan-1 C5 0.020
DAK plan-1 N9 0.020
DAK plan-1 N7 0.020
DAK plan-1 C8 0.020
DAK plan-1 N6 0.020
DAK plan-1 H81 0.020
DAK plan-1 "C1'" 0.020
DAK plan-1 HN62 0.020
DAK plan-1 HN61 0.020
DAK plan-2 N6 0.020
DAK plan-2 C6 0.020
DAK plan-2 HN61 0.020
DAK plan-2 HN62 0.020
DAK plan-3 CP6 0.020
DAK plan-3 CP7 0.020
DAK plan-3 OP2 0.020
DAK plan-3 NP2 0.020
DAK plan-3 HN21 0.020
DAK plan-4 NP2 0.020
DAK plan-4 CP6 0.020
DAK plan-4 CP5 0.020
DAK plan-4 HN21 0.020
DAK plan-5 CP3 0.020
DAK plan-5 CP4 0.020
DAK plan-5 OP1 0.020
DAK plan-5 NP1 0.020
DAK plan-5 HN11 0.020
DAK plan-6 NP1 0.020
DAK plan-6 CP3 0.020
DAK plan-6 CP2 0.020
DAK plan-6 HN11 0.020
DAK plan-7 CD7 0.020
DAK plan-7 CD6 0.020
DAK plan-7 CD8 0.020
DAK plan-7 ND1 0.020
DAK plan-7 CD5 0.020
DAK plan-7 CD4 0.020
DAK plan-7 CD9 0.020
DAK plan-7 HD61 0.020
DAK plan-7 HD51 0.020
DAK plan-7 CD3 0.020
DAK plan-7 HD91 0.020
DAK plan-7 HD81 0.020
DAK plan-7 HD31 0.020
DAK plan-8 ND1 0.020
DAK plan-8 CD7 0.020
DAK plan-8 CDA 0.020
DAK plan-8 CDB 0.020
DAK plan-9 CD3 0.020
DAK plan-9 CD4 0.020
DAK plan-9 CD2 0.020
DAK plan-9 HD31 0.020
DAK plan-9 CD1 0.020
DAK plan-9 HD21 0.020
DAK plan-10 CD1 0.020
DAK plan-10 S 0.020
DAK plan-10 CD2 0.020
DAK plan-10 OD1 0.020
DAK plan-10 HD21 0.020
# ------------------------------------------------------
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