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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
DCC DCC 'DODECYL-COA ' non-polymer 115 61 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DCC
#
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
DCC OA1 O O 0.000 0.000 0.000 0.000
DCC CA1 C C 0.000 0.593 0.839 0.645
DCC CA2 C CH2 0.000 2.034 0.618 1.026
DCC HA21 H H 0.000 2.128 0.624 2.114
DCC HA22 H H 0.000 2.648 1.416 0.605
DCC CA3 C CH2 0.000 2.504 -0.732 0.479
DCC HA31 H H 0.000 2.409 -0.737 -0.608
DCC HA32 H H 0.000 1.888 -1.529 0.901
DCC CA4 C CH2 0.000 3.967 -0.957 0.866
DCC HA41 H H 0.000 4.061 -0.951 1.954
DCC HA42 H H 0.000 4.581 -0.158 0.445
DCC CA5 C CH2 0.000 4.437 -2.306 0.320
DCC HA51 H H 0.000 4.342 -2.311 -0.768
DCC HA52 H H 0.000 3.821 -3.104 0.741
DCC CA6 C CH2 0.000 5.900 -2.531 0.707
DCC HA61 H H 0.000 5.994 -2.525 1.795
DCC HA62 H H 0.000 6.515 -1.733 0.285
DCC CA7 C CH2 0.000 6.370 -3.881 0.161
DCC HA71 H H 0.000 6.275 -3.886 -0.927
DCC HA72 H H 0.000 5.754 -4.678 0.583
DCC CA8 C CH2 0.000 7.833 -4.106 0.548
DCC HA81 H H 0.000 7.927 -4.100 1.636
DCC HA82 H H 0.000 8.447 -3.307 0.127
DCC CA9 C CH2 0.000 8.304 -5.455 0.001
DCC HA91 H H 0.000 8.210 -5.460 -1.087
DCC HA92 H H 0.000 7.689 -6.253 0.422
DCC C10 C CH2 0.000 9.767 -5.680 0.388
DCC H101 H H 0.000 9.860 -5.674 1.476
DCC H102 H H 0.000 10.381 -4.881 -0.033
DCC C11 C CH2 0.000 10.238 -7.030 -0.158
DCC H111 H H 0.000 10.143 -7.034 -1.246
DCC H112 H H 0.000 9.621 -7.827 0.263
DCC C12 C CH3 0.000 11.701 -7.256 0.228
DCC H123 H H 0.000 11.796 -7.251 1.285
DCC H122 H H 0.000 12.029 -8.191 -0.149
DCC H121 H H 0.000 12.301 -6.483 -0.180
DCC S S S2 0.000 -0.208 2.276 1.122
DCC CP1 C CH2 0.000 -1.842 1.979 0.402
DCC HP11 H H 0.000 -2.267 1.068 0.830
DCC HP12 H H 0.000 -1.747 1.861 -0.679
DCC CP2 C CH2 0.000 -2.757 3.165 0.709
DCC HP21 H H 0.000 -2.330 4.074 0.282
DCC HP22 H H 0.000 -2.850 3.282 1.791
DCC NP1 N NH1 0.000 -4.080 2.925 0.127
DCC HP1 H H 0.000 -4.260 2.072 -0.383
DCC CP3 C C 0.000 -5.057 3.842 0.272
DCC OP1 O O 0.000 -4.841 4.867 0.884
DCC CP4 C CH2 0.000 -6.417 3.595 -0.327
DCC HP41 H H 0.000 -6.843 2.685 0.101
DCC HP42 H H 0.000 -6.322 3.476 -1.409
DCC CP5 C CH2 0.000 -7.333 4.782 -0.021
DCC HP51 H H 0.000 -6.905 5.691 -0.450
DCC HP52 H H 0.000 -7.426 4.900 1.060
DCC NP2 N NH1 0.000 -8.656 4.541 -0.603
DCC HP2 H H 0.000 -8.836 3.688 -1.113
DCC CP6 C C 0.000 -9.632 5.459 -0.458
DCC OP2 O O 0.000 -9.406 6.499 0.124
DCC CP8 C CH1 0.000 -11.005 5.192 -1.021
DCC HP8 H H 0.000 -10.913 4.810 -2.047
DCC OP3 O OH1 0.000 -11.760 6.407 -1.030
DCC HP3 H H 0.000 -11.840 6.743 -0.127
DCC CPB C CT 0.000 -11.719 4.156 -0.152
DCC CP7 C CH3 0.000 -10.993 2.813 -0.259
DCC HP73 H H 0.000 -11.556 2.065 0.237
DCC HP72 H H 0.000 -10.882 2.551 -1.279
DCC HP71 H H 0.000 -10.037 2.890 0.191
DCC CP9 C CH3 0.000 -11.717 4.622 1.305
DCC HP93 H H 0.000 -12.212 3.904 1.908
DCC HP92 H H 0.000 -10.718 4.733 1.640
DCC HP91 H H 0.000 -12.219 5.551 1.381
DCC CPA C CH2 0.000 -13.163 3.994 -0.632
DCC HPA1 H H 0.000 -13.164 3.662 -1.673
DCC HPA2 H H 0.000 -13.681 4.952 -0.557
DCC O7 O O2 0.000 -13.830 3.025 0.179
DCC P2 P P 0.000 -15.335 2.907 -0.381
DCC O21 O OP -0.500 -15.300 2.591 -1.830
DCC O22 O OP -0.500 -16.042 4.193 -0.171
DCC O6 O O2 0.000 -16.109 1.734 0.406
DCC P1 P P 0.000 -17.361 1.306 -0.512
DCC O11 O OP -0.500 -16.918 1.172 -1.921
DCC O12 O OP -0.500 -18.417 2.343 -0.421
DCC "O5'" O O2 0.000 -17.946 -0.102 0.003
DCC "C5'" C CH2 0.000 -18.972 -0.484 -0.916
DCC "H5'1" H H 0.000 -18.545 -0.583 -1.917
DCC "H5'2" H H 0.000 -19.752 0.280 -0.928
DCC "C4'" C CH1 0.000 -19.573 -1.823 -0.483
DCC "H4'" H H 0.000 -18.777 -2.571 -0.370
DCC "C3'" C CH1 0.000 -20.597 -2.300 -1.531
DCC "H3'" H H 0.000 -20.707 -1.554 -2.330
DCC "O3'" O O2 0.000 -20.211 -3.563 -2.077
DCC P3 P P 0.000 -20.123 -3.371 -3.674
DCC O33 O OP -0.666 -19.838 -4.706 -4.326
DCC O32 O OP -0.666 -19.011 -2.400 -4.004
DCC O31 O OP -0.666 -21.437 -2.828 -4.190
DCC "C2'" C CH1 0.000 -21.919 -2.436 -0.730
DCC "H2'" H H 0.000 -22.545 -1.541 -0.851
DCC "O2'" O OH1 0.000 -22.632 -3.611 -1.120
DCC H1 H H 0.000 -23.402 -3.725 -0.546
DCC "O4'" O O2 0.000 -20.274 -1.663 0.762
DCC "C1'" C CH1 0.000 -21.405 -2.559 0.727
DCC "H1'" H H 0.000 -21.088 -3.590 0.939
DCC N9 N NR5 0.000 -22.433 -2.130 1.678
DCC C4 C CR56 0.000 -23.400 -2.924 2.242
DCC N3 N NRD6 0.000 -23.722 -4.211 2.162
DCC C8 C CR15 0.000 -22.608 -0.868 2.162
DCC H8 H H 0.000 -21.999 -0.012 1.899
DCC N7 N NRD5 0.000 -23.615 -0.843 2.987
DCC C5 C CR56 0.000 -24.148 -2.084 3.084
DCC C6 C CR6 0.000 -25.219 -2.646 3.800
DCC N6 N NH2 0.000 -25.995 -1.867 4.641
DCC HN62 H H 0.000 -26.767 -2.277 5.158
DCC HN61 H H 0.000 -25.801 -0.876 4.751
DCC N1 N NRD6 0.000 -25.468 -3.943 3.652
DCC C2 C CR16 0.000 -24.733 -4.694 2.852
DCC H2 H H 0.000 -24.971 -5.746 2.760
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
DCC OA1 n/a CA1 START
DCC CA1 OA1 S .
DCC CA2 CA1 CA3 .
DCC HA21 CA2 . .
DCC HA22 CA2 . .
DCC CA3 CA2 CA4 .
DCC HA31 CA3 . .
DCC HA32 CA3 . .
DCC CA4 CA3 CA5 .
DCC HA41 CA4 . .
DCC HA42 CA4 . .
DCC CA5 CA4 CA6 .
DCC HA51 CA5 . .
DCC HA52 CA5 . .
DCC CA6 CA5 CA7 .
DCC HA61 CA6 . .
DCC HA62 CA6 . .
DCC CA7 CA6 CA8 .
DCC HA71 CA7 . .
DCC HA72 CA7 . .
DCC CA8 CA7 CA9 .
DCC HA81 CA8 . .
DCC HA82 CA8 . .
DCC CA9 CA8 C10 .
DCC HA91 CA9 . .
DCC HA92 CA9 . .
DCC C10 CA9 C11 .
DCC H101 C10 . .
DCC H102 C10 . .
DCC C11 C10 C12 .
DCC H111 C11 . .
DCC H112 C11 . .
DCC C12 C11 H121 .
DCC H123 C12 . .
DCC H122 C12 . .
DCC H121 C12 . .
DCC S CA1 CP1 .
DCC CP1 S CP2 .
DCC HP11 CP1 . .
DCC HP12 CP1 . .
DCC CP2 CP1 NP1 .
DCC HP21 CP2 . .
DCC HP22 CP2 . .
DCC NP1 CP2 CP3 .
DCC HP1 NP1 . .
DCC CP3 NP1 CP4 .
DCC OP1 CP3 . .
DCC CP4 CP3 CP5 .
DCC HP41 CP4 . .
DCC HP42 CP4 . .
DCC CP5 CP4 NP2 .
DCC HP51 CP5 . .
DCC HP52 CP5 . .
DCC NP2 CP5 CP6 .
DCC HP2 NP2 . .
DCC CP6 NP2 CP8 .
DCC OP2 CP6 . .
DCC CP8 CP6 CPB .
DCC HP8 CP8 . .
DCC OP3 CP8 HP3 .
DCC HP3 OP3 . .
DCC CPB CP8 CPA .
DCC CP7 CPB HP71 .
DCC HP73 CP7 . .
DCC HP72 CP7 . .
DCC HP71 CP7 . .
DCC CP9 CPB HP91 .
DCC HP93 CP9 . .
DCC HP92 CP9 . .
DCC HP91 CP9 . .
DCC CPA CPB O7 .
DCC HPA1 CPA . .
DCC HPA2 CPA . .
DCC O7 CPA P2 .
DCC P2 O7 O6 .
DCC O21 P2 . .
DCC O22 P2 . .
DCC O6 P2 P1 .
DCC P1 O6 "O5'" .
DCC O11 P1 . .
DCC O12 P1 . .
DCC "O5'" P1 "C5'" .
DCC "C5'" "O5'" "C4'" .
DCC "H5'1" "C5'" . .
DCC "H5'2" "C5'" . .
DCC "C4'" "C5'" "O4'" .
DCC "H4'" "C4'" . .
DCC "C3'" "C4'" "C2'" .
DCC "H3'" "C3'" . .
DCC "O3'" "C3'" P3 .
DCC P3 "O3'" O31 .
DCC O33 P3 . .
DCC O32 P3 . .
DCC O31 P3 . .
DCC "C2'" "C3'" "O2'" .
DCC "H2'" "C2'" . .
DCC "O2'" "C2'" H1 .
DCC H1 "O2'" . .
DCC "O4'" "C4'" "C1'" .
DCC "C1'" "O4'" N9 .
DCC "H1'" "C1'" . .
DCC N9 "C1'" C8 .
DCC C4 N9 N3 .
DCC N3 C4 . .
DCC C8 N9 N7 .
DCC H8 C8 . .
DCC N7 C8 C5 .
DCC C5 N7 C6 .
DCC C6 C5 N1 .
DCC N6 C6 HN61 .
DCC HN62 N6 . .
DCC HN61 N6 . .
DCC N1 C6 C2 .
DCC C2 N1 H2 .
DCC H2 C2 . END
DCC C2 N3 . ADD
DCC C4 C5 . ADD
DCC "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
DCC C2 N3 double 1.337 0.020
DCC C2 N1 single 1.337 0.020
DCC H2 C2 single 1.083 0.020
DCC C4 C5 double 1.490 0.020
DCC C4 N9 single 1.337 0.020
DCC N3 C4 single 1.355 0.020
DCC C6 C5 single 1.490 0.020
DCC C5 N7 single 1.350 0.020
DCC N1 C6 double 1.350 0.020
DCC N6 C6 single 1.355 0.020
DCC C8 N9 single 1.337 0.020
DCC N7 C8 double 1.350 0.020
DCC H8 C8 single 1.083 0.020
DCC C11 C10 single 1.524 0.020
DCC C10 CA9 single 1.524 0.020
DCC H101 C10 single 1.092 0.020
DCC H102 C10 single 1.092 0.020
DCC C12 C11 single 1.513 0.020
DCC H111 C11 single 1.092 0.020
DCC H112 C11 single 1.092 0.020
DCC H121 C12 single 1.059 0.020
DCC H122 C12 single 1.059 0.020
DCC H123 C12 single 1.059 0.020
DCC N9 "C1'" single 1.485 0.020
DCC HN61 N6 single 1.010 0.020
DCC HN62 N6 single 1.010 0.020
DCC "C1'" "C2'" single 1.524 0.020
DCC "C1'" "O4'" single 1.426 0.020
DCC "H1'" "C1'" single 1.099 0.020
DCC "O2'" "C2'" single 1.432 0.020
DCC "C2'" "C3'" single 1.524 0.020
DCC "H2'" "C2'" single 1.099 0.020
DCC H1 "O2'" single 0.967 0.020
DCC "O3'" "C3'" single 1.426 0.020
DCC "C3'" "C4'" single 1.524 0.020
DCC "H3'" "C3'" single 1.099 0.020
DCC P3 "O3'" single 1.610 0.020
DCC "O4'" "C4'" single 1.426 0.020
DCC "C4'" "C5'" single 1.524 0.020
DCC "H4'" "C4'" single 1.099 0.020
DCC "C5'" "O5'" single 1.426 0.020
DCC "H5'1" "C5'" single 1.092 0.020
DCC "H5'2" "C5'" single 1.092 0.020
DCC "O5'" P1 single 1.610 0.020
DCC O11 P1 deloc 1.510 0.020
DCC O12 P1 deloc 1.510 0.020
DCC P1 O6 single 1.610 0.020
DCC O6 P2 single 1.610 0.020
DCC O21 P2 deloc 1.510 0.020
DCC O22 P2 deloc 1.510 0.020
DCC P2 O7 single 1.610 0.020
DCC O7 CPA single 1.426 0.020
DCC CPA CPB single 1.524 0.020
DCC HPA1 CPA single 1.092 0.020
DCC HPA2 CPA single 1.092 0.020
DCC CPB CP8 single 1.524 0.020
DCC CP7 CPB single 1.524 0.020
DCC CP9 CPB single 1.524 0.020
DCC OP3 CP8 single 1.432 0.020
DCC CP8 CP6 single 1.500 0.020
DCC HP8 CP8 single 1.099 0.020
DCC HP71 CP7 single 1.059 0.020
DCC HP72 CP7 single 1.059 0.020
DCC HP73 CP7 single 1.059 0.020
DCC HP91 CP9 single 1.059 0.020
DCC HP92 CP9 single 1.059 0.020
DCC HP93 CP9 single 1.059 0.020
DCC HP3 OP3 single 0.967 0.020
DCC OP2 CP6 double 1.220 0.020
DCC CP6 NP2 single 1.330 0.020
DCC NP2 CP5 single 1.450 0.020
DCC HP2 NP2 single 1.010 0.020
DCC CP5 CP4 single 1.524 0.020
DCC HP51 CP5 single 1.092 0.020
DCC HP52 CP5 single 1.092 0.020
DCC CP4 CP3 single 1.510 0.020
DCC HP41 CP4 single 1.092 0.020
DCC HP42 CP4 single 1.092 0.020
DCC OP1 CP3 double 1.220 0.020
DCC CP3 NP1 single 1.330 0.020
DCC NP1 CP2 single 1.450 0.020
DCC HP1 NP1 single 1.010 0.020
DCC CP2 CP1 single 1.524 0.020
DCC HP21 CP2 single 1.092 0.020
DCC HP22 CP2 single 1.092 0.020
DCC CP1 S single 1.762 0.020
DCC HP11 CP1 single 1.092 0.020
DCC HP12 CP1 single 1.092 0.020
DCC S CA1 single 1.665 0.020
DCC O31 P3 deloc 1.510 0.020
DCC O32 P3 deloc 1.510 0.020
DCC O33 P3 deloc 1.510 0.020
DCC CA2 CA1 single 1.510 0.020
DCC CA1 OA1 double 1.220 0.020
DCC CA3 CA2 single 1.524 0.020
DCC HA21 CA2 single 1.092 0.020
DCC HA22 CA2 single 1.092 0.020
DCC CA4 CA3 single 1.524 0.020
DCC HA31 CA3 single 1.092 0.020
DCC HA32 CA3 single 1.092 0.020
DCC CA5 CA4 single 1.524 0.020
DCC HA41 CA4 single 1.092 0.020
DCC HA42 CA4 single 1.092 0.020
DCC CA6 CA5 single 1.524 0.020
DCC HA51 CA5 single 1.092 0.020
DCC HA52 CA5 single 1.092 0.020
DCC CA7 CA6 single 1.524 0.020
DCC HA61 CA6 single 1.092 0.020
DCC HA62 CA6 single 1.092 0.020
DCC CA8 CA7 single 1.524 0.020
DCC HA71 CA7 single 1.092 0.020
DCC HA72 CA7 single 1.092 0.020
DCC CA9 CA8 single 1.524 0.020
DCC HA81 CA8 single 1.092 0.020
DCC HA82 CA8 single 1.092 0.020
DCC HA91 CA9 single 1.092 0.020
DCC HA92 CA9 single 1.092 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
DCC OA1 CA1 CA2 120.500 3.000
DCC OA1 CA1 S 120.000 3.000
DCC CA2 CA1 S 120.000 3.000
DCC CA1 CA2 HA21 109.470 3.000
DCC CA1 CA2 HA22 109.470 3.000
DCC CA1 CA2 CA3 109.470 3.000
DCC HA21 CA2 HA22 107.900 3.000
DCC HA21 CA2 CA3 109.470 3.000
DCC HA22 CA2 CA3 109.470 3.000
DCC CA2 CA3 HA31 109.470 3.000
DCC CA2 CA3 HA32 109.470 3.000
DCC CA2 CA3 CA4 111.000 3.000
DCC HA31 CA3 HA32 107.900 3.000
DCC HA31 CA3 CA4 109.470 3.000
DCC HA32 CA3 CA4 109.470 3.000
DCC CA3 CA4 HA41 109.470 3.000
DCC CA3 CA4 HA42 109.470 3.000
DCC CA3 CA4 CA5 111.000 3.000
DCC HA41 CA4 HA42 107.900 3.000
DCC HA41 CA4 CA5 109.470 3.000
DCC HA42 CA4 CA5 109.470 3.000
DCC CA4 CA5 HA51 109.470 3.000
DCC CA4 CA5 HA52 109.470 3.000
DCC CA4 CA5 CA6 111.000 3.000
DCC HA51 CA5 HA52 107.900 3.000
DCC HA51 CA5 CA6 109.470 3.000
DCC HA52 CA5 CA6 109.470 3.000
DCC CA5 CA6 HA61 109.470 3.000
DCC CA5 CA6 HA62 109.470 3.000
DCC CA5 CA6 CA7 111.000 3.000
DCC HA61 CA6 HA62 107.900 3.000
DCC HA61 CA6 CA7 109.470 3.000
DCC HA62 CA6 CA7 109.470 3.000
DCC CA6 CA7 HA71 109.470 3.000
DCC CA6 CA7 HA72 109.470 3.000
DCC CA6 CA7 CA8 111.000 3.000
DCC HA71 CA7 HA72 107.900 3.000
DCC HA71 CA7 CA8 109.470 3.000
DCC HA72 CA7 CA8 109.470 3.000
DCC CA7 CA8 HA81 109.470 3.000
DCC CA7 CA8 HA82 109.470 3.000
DCC CA7 CA8 CA9 111.000 3.000
DCC HA81 CA8 HA82 107.900 3.000
DCC HA81 CA8 CA9 109.470 3.000
DCC HA82 CA8 CA9 109.470 3.000
DCC CA8 CA9 HA91 109.470 3.000
DCC CA8 CA9 HA92 109.470 3.000
DCC CA8 CA9 C10 111.000 3.000
DCC HA91 CA9 HA92 107.900 3.000
DCC HA91 CA9 C10 109.470 3.000
DCC HA92 CA9 C10 109.470 3.000
DCC CA9 C10 H101 109.470 3.000
DCC CA9 C10 H102 109.470 3.000
DCC CA9 C10 C11 111.000 3.000
DCC H101 C10 H102 107.900 3.000
DCC H101 C10 C11 109.470 3.000
DCC H102 C10 C11 109.470 3.000
DCC C10 C11 H111 109.470 3.000
DCC C10 C11 H112 109.470 3.000
DCC C10 C11 C12 111.000 3.000
DCC H111 C11 H112 107.900 3.000
DCC H111 C11 C12 109.470 3.000
DCC H112 C11 C12 109.470 3.000
DCC C11 C12 H123 109.470 3.000
DCC C11 C12 H122 109.470 3.000
DCC C11 C12 H121 109.470 3.000
DCC H123 C12 H122 109.470 3.000
DCC H123 C12 H121 109.470 3.000
DCC H122 C12 H121 109.470 3.000
DCC CA1 S CP1 100.000 3.000
DCC S CP1 HP11 109.500 3.000
DCC S CP1 HP12 109.500 3.000
DCC S CP1 CP2 109.500 3.000
DCC HP11 CP1 HP12 107.900 3.000
DCC HP11 CP1 CP2 109.470 3.000
DCC HP12 CP1 CP2 109.470 3.000
DCC CP1 CP2 HP21 109.470 3.000
DCC CP1 CP2 HP22 109.470 3.000
DCC CP1 CP2 NP1 112.000 3.000
DCC HP21 CP2 HP22 107.900 3.000
DCC HP21 CP2 NP1 109.470 3.000
DCC HP22 CP2 NP1 109.470 3.000
DCC CP2 NP1 HP1 118.500 3.000
DCC CP2 NP1 CP3 121.500 3.000
DCC HP1 NP1 CP3 120.000 3.000
DCC NP1 CP3 OP1 123.000 3.000
DCC NP1 CP3 CP4 116.500 3.000
DCC OP1 CP3 CP4 120.500 3.000
DCC CP3 CP4 HP41 109.470 3.000
DCC CP3 CP4 HP42 109.470 3.000
DCC CP3 CP4 CP5 109.470 3.000
DCC HP41 CP4 HP42 107.900 3.000
DCC HP41 CP4 CP5 109.470 3.000
DCC HP42 CP4 CP5 109.470 3.000
DCC CP4 CP5 HP51 109.470 3.000
DCC CP4 CP5 HP52 109.470 3.000
DCC CP4 CP5 NP2 112.000 3.000
DCC HP51 CP5 HP52 107.900 3.000
DCC HP51 CP5 NP2 109.470 3.000
DCC HP52 CP5 NP2 109.470 3.000
DCC CP5 NP2 HP2 118.500 3.000
DCC CP5 NP2 CP6 121.500 3.000
DCC HP2 NP2 CP6 120.000 3.000
DCC NP2 CP6 OP2 123.000 3.000
DCC NP2 CP6 CP8 116.500 3.000
DCC OP2 CP6 CP8 120.500 3.000
DCC CP6 CP8 HP8 108.810 3.000
DCC CP6 CP8 OP3 109.470 3.000
DCC CP6 CP8 CPB 109.470 3.000
DCC HP8 CP8 OP3 109.470 3.000
DCC HP8 CP8 CPB 108.340 3.000
DCC OP3 CP8 CPB 109.470 3.000
DCC CP8 OP3 HP3 109.470 3.000
DCC CP8 CPB CP7 111.000 3.000
DCC CP8 CPB CP9 111.000 3.000
DCC CP8 CPB CPA 111.000 3.000
DCC CP7 CPB CP9 111.000 3.000
DCC CP7 CPB CPA 111.000 3.000
DCC CP9 CPB CPA 111.000 3.000
DCC CPB CP7 HP73 109.470 3.000
DCC CPB CP7 HP72 109.470 3.000
DCC CPB CP7 HP71 109.470 3.000
DCC HP73 CP7 HP72 109.470 3.000
DCC HP73 CP7 HP71 109.470 3.000
DCC HP72 CP7 HP71 109.470 3.000
DCC CPB CP9 HP93 109.470 3.000
DCC CPB CP9 HP92 109.470 3.000
DCC CPB CP9 HP91 109.470 3.000
DCC HP93 CP9 HP92 109.470 3.000
DCC HP93 CP9 HP91 109.470 3.000
DCC HP92 CP9 HP91 109.470 3.000
DCC CPB CPA HPA1 109.470 3.000
DCC CPB CPA HPA2 109.470 3.000
DCC CPB CPA O7 109.500 3.000
DCC HPA1 CPA HPA2 107.900 3.000
DCC HPA1 CPA O7 109.470 3.000
DCC HPA2 CPA O7 109.470 3.000
DCC CPA O7 P2 120.500 3.000
DCC O7 P2 O21 108.200 3.000
DCC O7 P2 O22 108.200 3.000
DCC O7 P2 O6 102.600 3.000
DCC O21 P2 O22 119.900 3.000
DCC O21 P2 O6 108.200 3.000
DCC O22 P2 O6 108.200 3.000
DCC P2 O6 P1 120.500 3.000
DCC O6 P1 O11 108.200 3.000
DCC O6 P1 O12 108.200 3.000
DCC O6 P1 "O5'" 102.600 3.000
DCC O11 P1 O12 119.900 3.000
DCC O11 P1 "O5'" 108.200 3.000
DCC O12 P1 "O5'" 108.200 3.000
DCC P1 "O5'" "C5'" 120.500 3.000
DCC "O5'" "C5'" "H5'1" 109.470 3.000
DCC "O5'" "C5'" "H5'2" 109.470 3.000
DCC "O5'" "C5'" "C4'" 109.470 3.000
DCC "H5'1" "C5'" "H5'2" 107.900 3.000
DCC "H5'1" "C5'" "C4'" 109.470 3.000
DCC "H5'2" "C5'" "C4'" 109.470 3.000
DCC "C5'" "C4'" "H4'" 108.340 3.000
DCC "C5'" "C4'" "C3'" 111.000 3.000
DCC "C5'" "C4'" "O4'" 109.470 3.000
DCC "H4'" "C4'" "C3'" 108.340 3.000
DCC "H4'" "C4'" "O4'" 109.470 3.000
DCC "C3'" "C4'" "O4'" 109.470 3.000
DCC "C4'" "C3'" "H3'" 108.340 3.000
DCC "C4'" "C3'" "O3'" 109.470 3.000
DCC "C4'" "C3'" "C2'" 111.000 3.000
DCC "H3'" "C3'" "O3'" 109.470 3.000
DCC "H3'" "C3'" "C2'" 108.340 3.000
DCC "O3'" "C3'" "C2'" 109.470 3.000
DCC "C3'" "O3'" P3 120.500 3.000
DCC "O3'" P3 O33 108.200 3.000
DCC "O3'" P3 O32 108.200 3.000
DCC "O3'" P3 O31 108.200 3.000
DCC O33 P3 O32 119.900 3.000
DCC O33 P3 O31 119.900 3.000
DCC O32 P3 O31 119.900 3.000
DCC "C3'" "C2'" "H2'" 108.340 3.000
DCC "C3'" "C2'" "O2'" 109.470 3.000
DCC "C3'" "C2'" "C1'" 111.000 3.000
DCC "H2'" "C2'" "O2'" 109.470 3.000
DCC "H2'" "C2'" "C1'" 108.340 3.000
DCC "O2'" "C2'" "C1'" 109.470 3.000
DCC "C2'" "O2'" H1 109.470 3.000
DCC "C4'" "O4'" "C1'" 111.800 3.000
DCC "O4'" "C1'" "H1'" 109.470 3.000
DCC "O4'" "C1'" N9 109.470 3.000
DCC "O4'" "C1'" "C2'" 109.470 3.000
DCC "H1'" "C1'" N9 109.470 3.000
DCC "H1'" "C1'" "C2'" 108.340 3.000
DCC N9 "C1'" "C2'" 109.470 3.000
DCC "C1'" N9 C4 126.000 3.000
DCC "C1'" N9 C8 126.000 3.000
DCC C4 N9 C8 108.000 3.000
DCC N9 C4 N3 132.000 3.000
DCC N9 C4 C5 108.000 3.000
DCC N3 C4 C5 120.000 3.000
DCC C4 N3 C2 120.000 3.000
DCC N9 C8 H8 126.000 3.000
DCC N9 C8 N7 108.000 3.000
DCC H8 C8 N7 126.000 3.000
DCC C8 N7 C5 108.000 3.000
DCC N7 C5 C6 132.000 3.000
DCC N7 C5 C4 108.000 3.000
DCC C6 C5 C4 120.000 3.000
DCC C5 C6 N6 120.000 3.000
DCC C5 C6 N1 120.000 3.000
DCC N6 C6 N1 120.000 3.000
DCC C6 N6 HN62 120.000 3.000
DCC C6 N6 HN61 120.000 3.000
DCC HN62 N6 HN61 120.000 3.000
DCC C6 N1 C2 120.000 3.000
DCC N1 C2 H2 120.000 3.000
DCC N1 C2 N3 120.000 3.000
DCC H2 C2 N3 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
DCC var_1 OA1 CA1 CA2 CA3 0.007 20.000 3
DCC var_2 CA1 CA2 CA3 CA4 -179.996 20.000 3
DCC var_3 CA2 CA3 CA4 CA5 180.000 20.000 3
DCC var_4 CA3 CA4 CA5 CA6 180.000 20.000 3
DCC var_5 CA4 CA5 CA6 CA7 179.966 20.000 3
DCC var_6 CA5 CA6 CA7 CA8 180.000 20.000 3
DCC var_7 CA6 CA7 CA8 CA9 -179.955 20.000 3
DCC var_8 CA7 CA8 CA9 C10 -179.989 20.000 3
DCC var_9 CA8 CA9 C10 C11 180.000 20.000 3
DCC var_10 CA9 C10 C11 C12 -179.994 20.000 3
DCC var_11 C10 C11 C12 H121 -60.030 20.000 3
DCC var_12 OA1 CA1 S CP1 0.021 20.000 1
DCC var_13 CA1 S CP1 CP2 179.961 20.000 1
DCC var_14 S CP1 CP2 NP1 -179.991 20.000 3
DCC var_15 CP1 CP2 NP1 CP3 -179.997 20.000 3
DCC CONST_1 CP2 NP1 CP3 CP4 180.000 0.000 0
DCC var_16 NP1 CP3 CP4 CP5 -179.949 20.000 3
DCC var_17 CP3 CP4 CP5 NP2 -179.966 20.000 3
DCC var_18 CP4 CP5 NP2 CP6 179.977 20.000 3
DCC CONST_2 CP5 NP2 CP6 CP8 180.000 0.000 0
DCC var_19 NP2 CP6 CP8 CPB 73.748 20.000 3
DCC var_20 CP6 CP8 OP3 HP3 -59.931 20.000 1
DCC var_21 CP6 CP8 CPB CPA 174.031 20.000 1
DCC var_22 CP8 CPB CP7 HP71 67.450 20.000 1
DCC var_23 CP8 CPB CP9 HP91 59.950 20.000 1
DCC var_24 CP8 CPB CPA O7 179.977 20.000 1
DCC var_25 CPB CPA O7 P2 -179.989 20.000 1
DCC var_26 CPA O7 P2 O6 175.017 20.000 1
DCC var_27 O7 P2 O6 P1 -159.995 20.000 1
DCC var_28 P2 O6 P1 "O5'" 164.997 20.000 1
DCC var_29 O6 P1 "O5'" "C5'" -175.026 20.000 1
DCC var_30 P1 "O5'" "C5'" "C4'" 179.981 20.000 1
DCC var_31 "O5'" "C5'" "C4'" "O4'" 66.750 20.000 3
DCC var_32 "C5'" "C4'" "C3'" "C2'" -120.000 20.000 3
DCC var_33 "C4'" "C3'" "O3'" P3 -123.846 20.000 1
DCC var_34 "C3'" "O3'" P3 O31 -55.026 20.000 1
DCC var_35 "C4'" "C3'" "C2'" "O2'" -150.000 20.000 3
DCC var_36 "C3'" "C2'" "O2'" H1 174.095 20.000 1
DCC var_37 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
DCC var_38 "C4'" "O4'" "C1'" N9 -150.000 20.000 1
DCC var_39 "O4'" "C1'" "C2'" "C3'" 30.000 20.000 3
DCC var_40 "O4'" "C1'" N9 C8 23.608 20.000 1
DCC CONST_3 "C1'" N9 C4 N3 0.000 0.000 0
DCC CONST_4 N9 C4 C5 N7 0.000 0.000 0
DCC CONST_5 N9 C4 N3 C2 180.000 0.000 0
DCC CONST_6 "C1'" N9 C8 N7 180.000 0.000 0
DCC CONST_7 N9 C8 N7 C5 0.000 0.000 0
DCC CONST_8 C8 N7 C5 C6 180.000 0.000 0
DCC CONST_9 N7 C5 C6 N1 180.000 0.000 0
DCC CONST_10 C5 C6 N6 HN61 0.076 0.000 0
DCC CONST_11 C5 C6 N1 C2 0.000 0.000 0
DCC CONST_12 C6 N1 C2 N3 0.000 0.000 0
DCC CONST_13 N1 C2 N3 C4 0.000 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
DCC chir_01 "C1'" N9 "C2'" "O4'" negativ
DCC chir_02 "C2'" "C1'" "O2'" "C3'" positiv
DCC chir_03 "C3'" "C2'" "O3'" "C4'" positiv
DCC chir_04 "C4'" "C3'" "O4'" "C5'" positiv
DCC chir_05 CPB CPA CP8 CP7 positiv
DCC chir_06 CP8 CPB 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
DCC plan-1 C2 0.020
DCC plan-1 N3 0.020
DCC plan-1 N1 0.020
DCC plan-1 H2 0.020
DCC plan-1 C6 0.020
DCC plan-1 C5 0.020
DCC plan-1 N6 0.020
DCC plan-1 C4 0.020
DCC plan-1 C8 0.020
DCC plan-1 N9 0.020
DCC plan-1 N7 0.020
DCC plan-1 H8 0.020
DCC plan-1 "C1'" 0.020
DCC plan-1 HN62 0.020
DCC plan-1 HN61 0.020
DCC plan-2 N6 0.020
DCC plan-2 C6 0.020
DCC plan-2 HN61 0.020
DCC plan-2 HN62 0.020
DCC plan-3 CP6 0.020
DCC plan-3 CP8 0.020
DCC plan-3 OP2 0.020
DCC plan-3 NP2 0.020
DCC plan-3 HP2 0.020
DCC plan-4 NP2 0.020
DCC plan-4 CP6 0.020
DCC plan-4 CP5 0.020
DCC plan-4 HP2 0.020
DCC plan-5 CP3 0.020
DCC plan-5 CP4 0.020
DCC plan-5 OP1 0.020
DCC plan-5 NP1 0.020
DCC plan-5 HP1 0.020
DCC plan-6 NP1 0.020
DCC plan-6 CP3 0.020
DCC plan-6 CP2 0.020
DCC plan-6 HP1 0.020
DCC plan-7 CA1 0.020
DCC plan-7 S 0.020
DCC plan-7 CA2 0.020
DCC plan-7 OA1 0.020
# ------------------------------------------------------
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