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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
3CP 3CP '3-CARBOXYPROPYL-COENZYME A ' non-polymer 91 54 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3CP
#
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
3CP OS5 O OC -0.500 0.000 0.000 0.000
3CP CS4 C C 0.000 -0.955 0.613 -0.526
3CP OS4 O OC -0.500 -0.943 1.863 -0.580
3CP CS3 C CH2 0.000 -2.122 -0.152 -1.094
3CP HS31 H H 0.000 -2.588 -0.743 -0.303
3CP HS32 H H 0.000 -1.768 -0.819 -1.884
3CP CS2 C CH2 0.000 -3.144 0.828 -1.672
3CP HS21 H H 0.000 -2.675 1.418 -2.461
3CP HS22 H H 0.000 -3.496 1.493 -0.881
3CP CS1 C CH2 0.000 -4.328 0.049 -2.249
3CP HS11 H H 0.000 -4.794 -0.542 -1.459
3CP HS12 H H 0.000 -3.974 -0.617 -3.039
3CP S S S2 0.000 -5.540 1.211 -2.934
3CP CP1 C CH2 0.000 -6.795 0.044 -3.530
3CP HP11 H H 0.000 -7.170 -0.546 -2.691
3CP HP12 H H 0.000 -6.349 -0.622 -4.271
3CP CP2 C CH2 0.000 -7.951 0.819 -4.167
3CP HP21 H H 0.000 -7.574 1.409 -5.005
3CP HP22 H H 0.000 -8.394 1.485 -3.424
3CP NP1 N NH1 0.000 -8.963 -0.122 -4.646
3CP HN1 H H 0.000 -8.826 -1.116 -4.527
3CP CP3 C C 0.000 -10.079 0.335 -5.248
3CP OP1 O O 0.000 -10.244 1.528 -5.391
3CP CP4 C CH2 0.000 -11.121 -0.633 -5.742
3CP HP41 H H 0.000 -11.495 -1.224 -4.903
3CP HP42 H H 0.000 -10.674 -1.299 -6.484
3CP CP5 C CH2 0.000 -12.277 0.140 -6.379
3CP HP51 H H 0.000 -11.900 0.732 -7.216
3CP HP52 H H 0.000 -12.721 0.806 -5.635
3CP NP2 N NH1 0.000 -13.290 -0.801 -6.860
3CP HN2 H H 0.000 -13.153 -1.794 -6.742
3CP CP6 C C 0.000 -14.406 -0.342 -7.462
3CP OP2 O O 0.000 -14.603 0.851 -7.545
3CP CP7 C CH1 0.000 -15.408 -1.313 -8.029
3CP HP7 H H 0.000 -14.889 -2.053 -8.654
3CP OP3 O OH1 0.000 -16.361 -0.603 -8.825
3CP HOP3 H H 0.000 -16.818 0.048 -8.276
3CP CPA C CT 0.000 -16.131 -2.028 -6.886
3CP CP9 C CH3 0.000 -15.136 -2.904 -6.123
3CP HP93 H H 0.000 -15.655 -3.491 -5.410
3CP HP92 H H 0.000 -14.631 -3.541 -6.803
3CP HP91 H H 0.000 -14.430 -2.290 -5.627
3CP CP8 C CH3 0.000 -17.249 -2.903 -7.457
3CP HP83 H H 0.000 -16.828 -3.663 -8.064
3CP HP82 H H 0.000 -17.792 -3.347 -6.663
3CP HP81 H H 0.000 -17.902 -2.308 -8.041
3CP CPB C CH2 0.000 -16.732 -0.991 -5.935
3CP HB1 H H 0.000 -17.442 -0.366 -6.481
3CP HB2 H H 0.000 -15.935 -0.366 -5.529
3CP O7 O O2 0.000 -17.407 -1.658 -4.867
3CP P2 P P 0.000 -18.010 -0.514 -3.910
3CP O21 O OP -0.500 -16.906 0.328 -3.389
3CP O22 O OP -0.500 -18.953 0.329 -4.684
3CP O6 O O2 0.000 -18.789 -1.198 -2.679
3CP P1 P P 0.000 -19.363 -0.002 -1.768
3CP O11 O OP -0.500 -18.238 0.832 -1.281
3CP O12 O OP -0.500 -20.286 0.833 -2.575
3CP "O5'" O O2 0.000 -20.158 -0.619 -0.511
3CP "C5'" C CH2 0.000 -20.642 0.486 0.255
3CP "H5'1" H H 0.000 -21.305 1.094 -0.365
3CP "H5'2" H H 0.000 -19.798 1.094 0.588
3CP "C4'" C CH1 0.000 -21.410 -0.033 1.471
3CP "H4'" H H 0.000 -22.254 -0.655 1.142
3CP "C3'" C CH1 0.000 -21.929 1.152 2.307
3CP "H3'" H H 0.000 -21.590 2.105 1.876
3CP "O3'" O O2 0.000 -23.355 1.124 2.397
3CP P3 P P 0.000 -23.885 2.539 1.844
3CP O33 O OP -0.666 -23.316 3.656 2.691
3CP O32 O OP -0.666 -25.396 2.574 1.913
3CP O31 O OP -0.666 -23.440 2.717 0.409
3CP "C2'" C CH1 0.000 -21.292 0.933 3.705
3CP "H2'" H H 0.000 -20.381 1.537 3.820
3CP "O2'" O OH1 0.000 -22.230 1.224 4.744
3CP "HO'2" H H 0.000 -21.845 0.994 5.600
3CP "O4'" O O2 0.000 -20.534 -0.802 2.311
3CP "C1'" C CH1 0.000 -20.953 -0.578 3.674
3CP "H1'" H H 0.000 -21.843 -1.179 3.908
3CP N9 N NR5 0.000 -19.866 -0.885 4.606
3CP C4 C CR56 0.000 -20.003 -1.314 5.902
3CP N3 N NRD6 0.000 -21.033 -1.590 6.695
3CP C2 C CR16 0.000 -20.839 -2.002 7.930
3CP H2 H H 0.000 -21.701 -2.213 8.551
3CP N1 N NRD6 0.000 -19.632 -2.167 8.440
3CP C6 C CR6 0.000 -18.541 -1.921 7.721
3CP N6 N NH2 0.000 -17.281 -2.097 8.263
3CP H62 H H 0.000 -16.451 -1.909 7.710
3CP H61 H H 0.000 -17.172 -2.417 9.221
3CP C5 C CR56 0.000 -18.698 -1.479 6.396
3CP N7 N NRD5 0.000 -17.848 -1.142 5.397
3CP C8 C CR15 0.000 -18.531 -0.793 4.346
3CP H8 H H 0.000 -18.101 -0.476 3.404
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
3CP OS5 n/a CS4 START
3CP CS4 OS5 CS3 .
3CP OS4 CS4 . .
3CP CS3 CS4 CS2 .
3CP HS31 CS3 . .
3CP HS32 CS3 . .
3CP CS2 CS3 CS1 .
3CP HS21 CS2 . .
3CP HS22 CS2 . .
3CP CS1 CS2 S .
3CP HS11 CS1 . .
3CP HS12 CS1 . .
3CP S CS1 CP1 .
3CP CP1 S CP2 .
3CP HP11 CP1 . .
3CP HP12 CP1 . .
3CP CP2 CP1 NP1 .
3CP HP21 CP2 . .
3CP HP22 CP2 . .
3CP NP1 CP2 CP3 .
3CP HN1 NP1 . .
3CP CP3 NP1 CP4 .
3CP OP1 CP3 . .
3CP CP4 CP3 CP5 .
3CP HP41 CP4 . .
3CP HP42 CP4 . .
3CP CP5 CP4 NP2 .
3CP HP51 CP5 . .
3CP HP52 CP5 . .
3CP NP2 CP5 CP6 .
3CP HN2 NP2 . .
3CP CP6 NP2 CP7 .
3CP OP2 CP6 . .
3CP CP7 CP6 CPA .
3CP HP7 CP7 . .
3CP OP3 CP7 HOP3 .
3CP HOP3 OP3 . .
3CP CPA CP7 CPB .
3CP CP9 CPA HP91 .
3CP HP93 CP9 . .
3CP HP92 CP9 . .
3CP HP91 CP9 . .
3CP CP8 CPA HP81 .
3CP HP83 CP8 . .
3CP HP82 CP8 . .
3CP HP81 CP8 . .
3CP CPB CPA O7 .
3CP HB1 CPB . .
3CP HB2 CPB . .
3CP O7 CPB P2 .
3CP P2 O7 O6 .
3CP O21 P2 . .
3CP O22 P2 . .
3CP O6 P2 P1 .
3CP P1 O6 "O5'" .
3CP O11 P1 . .
3CP O12 P1 . .
3CP "O5'" P1 "C5'" .
3CP "C5'" "O5'" "C4'" .
3CP "H5'1" "C5'" . .
3CP "H5'2" "C5'" . .
3CP "C4'" "C5'" "O4'" .
3CP "H4'" "C4'" . .
3CP "C3'" "C4'" "C2'" .
3CP "H3'" "C3'" . .
3CP "O3'" "C3'" P3 .
3CP P3 "O3'" O31 .
3CP O33 P3 . .
3CP O32 P3 . .
3CP O31 P3 . .
3CP "C2'" "C3'" "O2'" .
3CP "H2'" "C2'" . .
3CP "O2'" "C2'" "HO'2" .
3CP "HO'2" "O2'" . .
3CP "O4'" "C4'" "C1'" .
3CP "C1'" "O4'" N9 .
3CP "H1'" "C1'" . .
3CP N9 "C1'" C4 .
3CP C4 N9 N3 .
3CP N3 C4 C2 .
3CP C2 N3 N1 .
3CP H2 C2 . .
3CP N1 C2 C6 .
3CP C6 N1 C5 .
3CP N6 C6 H61 .
3CP H62 N6 . .
3CP H61 N6 . .
3CP C5 C6 N7 .
3CP N7 C5 C8 .
3CP C8 N7 H8 .
3CP H8 C8 . END
3CP C8 N9 . ADD
3CP C4 C5 . ADD
3CP "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
3CP C8 N9 single 1.337 0.020
3CP C8 N7 double 1.350 0.020
3CP H8 C8 single 1.083 0.020
3CP C4 N9 single 1.337 0.020
3CP N9 "C1'" single 1.485 0.020
3CP C4 C5 single 1.490 0.020
3CP N3 C4 double 1.355 0.020
3CP N7 C5 single 1.350 0.020
3CP C5 C6 double 1.490 0.020
3CP C2 N3 single 1.337 0.020
3CP N1 C2 double 1.337 0.020
3CP H2 C2 single 1.083 0.020
3CP C6 N1 single 1.350 0.020
3CP N6 C6 single 1.355 0.020
3CP H61 N6 single 1.010 0.020
3CP H62 N6 single 1.010 0.020
3CP "C1'" "C2'" single 1.524 0.020
3CP "C1'" "O4'" single 1.426 0.020
3CP "H1'" "C1'" single 1.099 0.020
3CP "O2'" "C2'" single 1.432 0.020
3CP "C2'" "C3'" single 1.524 0.020
3CP "H2'" "C2'" single 1.099 0.020
3CP "HO'2" "O2'" single 0.967 0.020
3CP "O3'" "C3'" single 1.426 0.020
3CP "C3'" "C4'" single 1.524 0.020
3CP "H3'" "C3'" single 1.099 0.020
3CP P3 "O3'" single 1.610 0.020
3CP "O4'" "C4'" single 1.426 0.020
3CP "C4'" "C5'" single 1.524 0.020
3CP "H4'" "C4'" single 1.099 0.020
3CP "C5'" "O5'" single 1.426 0.020
3CP "H5'1" "C5'" single 1.092 0.020
3CP "H5'2" "C5'" single 1.092 0.020
3CP "O5'" P1 single 1.610 0.020
3CP O11 P1 deloc 1.510 0.020
3CP O12 P1 deloc 1.510 0.020
3CP P1 O6 single 1.610 0.020
3CP O6 P2 single 1.610 0.020
3CP O21 P2 deloc 1.510 0.020
3CP O22 P2 deloc 1.510 0.020
3CP P2 O7 single 1.610 0.020
3CP O7 CPB single 1.426 0.020
3CP CPB CPA single 1.524 0.020
3CP HB1 CPB single 1.092 0.020
3CP HB2 CPB single 1.092 0.020
3CP CPA CP7 single 1.524 0.020
3CP CP9 CPA single 1.524 0.020
3CP CP8 CPA single 1.524 0.020
3CP OP3 CP7 single 1.432 0.020
3CP CP7 CP6 single 1.500 0.020
3CP HP7 CP7 single 1.099 0.020
3CP HP91 CP9 single 1.059 0.020
3CP HP92 CP9 single 1.059 0.020
3CP HP93 CP9 single 1.059 0.020
3CP HP81 CP8 single 1.059 0.020
3CP HP82 CP8 single 1.059 0.020
3CP HP83 CP8 single 1.059 0.020
3CP HOP3 OP3 single 0.967 0.020
3CP OP2 CP6 double 1.220 0.020
3CP CP6 NP2 single 1.330 0.020
3CP NP2 CP5 single 1.450 0.020
3CP HN2 NP2 single 1.010 0.020
3CP CP5 CP4 single 1.524 0.020
3CP HP51 CP5 single 1.092 0.020
3CP HP52 CP5 single 1.092 0.020
3CP CP4 CP3 single 1.510 0.020
3CP HP41 CP4 single 1.092 0.020
3CP HP42 CP4 single 1.092 0.020
3CP OP1 CP3 double 1.220 0.020
3CP CP3 NP1 single 1.330 0.020
3CP NP1 CP2 single 1.450 0.020
3CP HN1 NP1 single 1.010 0.020
3CP CP2 CP1 single 1.524 0.020
3CP HP21 CP2 single 1.092 0.020
3CP HP22 CP2 single 1.092 0.020
3CP CP1 S single 1.762 0.020
3CP HP11 CP1 single 1.092 0.020
3CP HP12 CP1 single 1.092 0.020
3CP O31 P3 deloc 1.510 0.020
3CP O32 P3 deloc 1.510 0.020
3CP O33 P3 deloc 1.510 0.020
3CP S CS1 single 1.762 0.020
3CP CS1 CS2 single 1.524 0.020
3CP HS11 CS1 single 1.092 0.020
3CP HS12 CS1 single 1.092 0.020
3CP CS2 CS3 single 1.524 0.020
3CP HS21 CS2 single 1.092 0.020
3CP HS22 CS2 single 1.092 0.020
3CP CS3 CS4 single 1.510 0.020
3CP HS31 CS3 single 1.092 0.020
3CP HS32 CS3 single 1.092 0.020
3CP OS4 CS4 deloc 1.250 0.020
3CP 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
3CP OS5 CS4 OS4 123.000 3.000
3CP OS5 CS4 CS3 118.500 3.000
3CP OS4 CS4 CS3 118.500 3.000
3CP CS4 CS3 HS31 109.470 3.000
3CP CS4 CS3 HS32 109.470 3.000
3CP CS4 CS3 CS2 109.470 3.000
3CP HS31 CS3 HS32 107.900 3.000
3CP HS31 CS3 CS2 109.470 3.000
3CP HS32 CS3 CS2 109.470 3.000
3CP CS3 CS2 HS21 109.470 3.000
3CP CS3 CS2 HS22 109.470 3.000
3CP CS3 CS2 CS1 111.000 3.000
3CP HS21 CS2 HS22 107.900 3.000
3CP HS21 CS2 CS1 109.470 3.000
3CP HS22 CS2 CS1 109.470 3.000
3CP CS2 CS1 HS11 109.470 3.000
3CP CS2 CS1 HS12 109.470 3.000
3CP CS2 CS1 S 109.500 3.000
3CP HS11 CS1 HS12 107.900 3.000
3CP HS11 CS1 S 109.500 3.000
3CP HS12 CS1 S 109.500 3.000
3CP CS1 S CP1 100.044 3.000
3CP S CP1 HP11 109.500 3.000
3CP S CP1 HP12 109.500 3.000
3CP S CP1 CP2 109.500 3.000
3CP HP11 CP1 HP12 107.900 3.000
3CP HP11 CP1 CP2 109.470 3.000
3CP HP12 CP1 CP2 109.470 3.000
3CP CP1 CP2 HP21 109.470 3.000
3CP CP1 CP2 HP22 109.470 3.000
3CP CP1 CP2 NP1 112.000 3.000
3CP HP21 CP2 HP22 107.900 3.000
3CP HP21 CP2 NP1 109.470 3.000
3CP HP22 CP2 NP1 109.470 3.000
3CP CP2 NP1 HN1 118.500 3.000
3CP CP2 NP1 CP3 121.500 3.000
3CP HN1 NP1 CP3 120.000 3.000
3CP NP1 CP3 OP1 123.000 3.000
3CP NP1 CP3 CP4 116.500 3.000
3CP OP1 CP3 CP4 120.500 3.000
3CP CP3 CP4 HP41 109.470 3.000
3CP CP3 CP4 HP42 109.470 3.000
3CP CP3 CP4 CP5 109.470 3.000
3CP HP41 CP4 HP42 107.900 3.000
3CP HP41 CP4 CP5 109.470 3.000
3CP HP42 CP4 CP5 109.470 3.000
3CP CP4 CP5 HP51 109.470 3.000
3CP CP4 CP5 HP52 109.470 3.000
3CP CP4 CP5 NP2 112.000 3.000
3CP HP51 CP5 HP52 107.900 3.000
3CP HP51 CP5 NP2 109.470 3.000
3CP HP52 CP5 NP2 109.470 3.000
3CP CP5 NP2 HN2 118.500 3.000
3CP CP5 NP2 CP6 121.500 3.000
3CP HN2 NP2 CP6 120.000 3.000
3CP NP2 CP6 OP2 123.000 3.000
3CP NP2 CP6 CP7 116.500 3.000
3CP OP2 CP6 CP7 120.500 3.000
3CP CP6 CP7 HP7 108.810 3.000
3CP CP6 CP7 OP3 109.470 3.000
3CP CP6 CP7 CPA 109.470 3.000
3CP HP7 CP7 OP3 109.470 3.000
3CP HP7 CP7 CPA 108.340 3.000
3CP OP3 CP7 CPA 109.470 3.000
3CP CP7 OP3 HOP3 109.470 3.000
3CP CP7 CPA CP9 111.000 3.000
3CP CP7 CPA CP8 111.000 3.000
3CP CP7 CPA CPB 111.000 3.000
3CP CP9 CPA CP8 111.000 3.000
3CP CP9 CPA CPB 111.000 3.000
3CP CP8 CPA CPB 111.000 3.000
3CP CPA CP9 HP93 109.470 3.000
3CP CPA CP9 HP92 109.470 3.000
3CP CPA CP9 HP91 109.470 3.000
3CP HP93 CP9 HP92 109.470 3.000
3CP HP93 CP9 HP91 109.470 3.000
3CP HP92 CP9 HP91 109.470 3.000
3CP CPA CP8 HP83 109.470 3.000
3CP CPA CP8 HP82 109.470 3.000
3CP CPA CP8 HP81 109.470 3.000
3CP HP83 CP8 HP82 109.470 3.000
3CP HP83 CP8 HP81 109.470 3.000
3CP HP82 CP8 HP81 109.470 3.000
3CP CPA CPB HB1 109.470 3.000
3CP CPA CPB HB2 109.470 3.000
3CP CPA CPB O7 109.500 3.000
3CP HB1 CPB HB2 107.900 3.000
3CP HB1 CPB O7 109.470 3.000
3CP HB2 CPB O7 109.470 3.000
3CP CPB O7 P2 120.500 3.000
3CP O7 P2 O21 108.200 3.000
3CP O7 P2 O22 108.200 3.000
3CP O7 P2 O6 102.600 3.000
3CP O21 P2 O22 119.900 3.000
3CP O21 P2 O6 108.200 3.000
3CP O22 P2 O6 108.200 3.000
3CP P2 O6 P1 120.500 3.000
3CP O6 P1 O11 108.200 3.000
3CP O6 P1 O12 108.200 3.000
3CP O6 P1 "O5'" 102.600 3.000
3CP O11 P1 O12 119.900 3.000
3CP O11 P1 "O5'" 108.200 3.000
3CP O12 P1 "O5'" 108.200 3.000
3CP P1 "O5'" "C5'" 120.500 3.000
3CP "O5'" "C5'" "H5'1" 109.470 3.000
3CP "O5'" "C5'" "H5'2" 109.470 3.000
3CP "O5'" "C5'" "C4'" 109.470 3.000
3CP "H5'1" "C5'" "H5'2" 107.900 3.000
3CP "H5'1" "C5'" "C4'" 109.470 3.000
3CP "H5'2" "C5'" "C4'" 109.470 3.000
3CP "C5'" "C4'" "H4'" 108.340 3.000
3CP "C5'" "C4'" "C3'" 111.000 3.000
3CP "C5'" "C4'" "O4'" 109.470 3.000
3CP "H4'" "C4'" "C3'" 108.340 3.000
3CP "H4'" "C4'" "O4'" 109.470 3.000
3CP "C3'" "C4'" "O4'" 109.470 3.000
3CP "C4'" "C3'" "H3'" 108.340 3.000
3CP "C4'" "C3'" "O3'" 109.470 3.000
3CP "C4'" "C3'" "C2'" 111.000 3.000
3CP "H3'" "C3'" "O3'" 109.470 3.000
3CP "H3'" "C3'" "C2'" 108.340 3.000
3CP "O3'" "C3'" "C2'" 109.470 3.000
3CP "C3'" "O3'" P3 120.500 3.000
3CP "O3'" P3 O33 108.200 3.000
3CP "O3'" P3 O32 108.200 3.000
3CP "O3'" P3 O31 108.200 3.000
3CP O33 P3 O32 119.900 3.000
3CP O33 P3 O31 119.900 3.000
3CP O32 P3 O31 119.900 3.000
3CP "C3'" "C2'" "H2'" 108.340 3.000
3CP "C3'" "C2'" "O2'" 109.470 3.000
3CP "C3'" "C2'" "C1'" 111.000 3.000
3CP "H2'" "C2'" "O2'" 109.470 3.000
3CP "H2'" "C2'" "C1'" 108.340 3.000
3CP "O2'" "C2'" "C1'" 109.470 3.000
3CP "C2'" "O2'" "HO'2" 109.470 3.000
3CP "C4'" "O4'" "C1'" 111.800 3.000
3CP "O4'" "C1'" "H1'" 109.470 3.000
3CP "O4'" "C1'" N9 109.470 3.000
3CP "O4'" "C1'" "C2'" 109.470 3.000
3CP "H1'" "C1'" N9 109.470 3.000
3CP "H1'" "C1'" "C2'" 108.340 3.000
3CP N9 "C1'" "C2'" 109.470 3.000
3CP "C1'" N9 C4 126.000 3.000
3CP "C1'" N9 C8 126.000 3.000
3CP C4 N9 C8 108.000 3.000
3CP N9 C4 N3 132.000 3.000
3CP N9 C4 C5 108.000 3.000
3CP N3 C4 C5 120.000 3.000
3CP C4 N3 C2 120.000 3.000
3CP N3 C2 H2 120.000 3.000
3CP N3 C2 N1 120.000 3.000
3CP H2 C2 N1 120.000 3.000
3CP C2 N1 C6 120.000 3.000
3CP N1 C6 N6 120.000 3.000
3CP N1 C6 C5 120.000 3.000
3CP N6 C6 C5 120.000 3.000
3CP C6 N6 H62 120.000 3.000
3CP C6 N6 H61 120.000 3.000
3CP H62 N6 H61 120.000 3.000
3CP C6 C5 N7 132.000 3.000
3CP C6 C5 C4 120.000 3.000
3CP N7 C5 C4 108.000 3.000
3CP C5 N7 C8 108.000 3.000
3CP N7 C8 H8 126.000 3.000
3CP N7 C8 N9 108.000 3.000
3CP 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
3CP var_1 OS5 CS4 CS3 CS2 179.970 20.000 3
3CP var_2 CS4 CS3 CS2 CS1 179.967 20.000 3
3CP var_3 CS3 CS2 CS1 S 179.992 20.000 3
3CP var_4 CS2 CS1 S CP1 -179.982 20.000 1
3CP var_5 CS1 S CP1 CP2 -179.984 20.000 1
3CP var_6 S CP1 CP2 NP1 -179.972 20.000 3
3CP var_7 CP1 CP2 NP1 CP3 -179.998 20.000 3
3CP CONST_1 CP2 NP1 CP3 CP4 180.000 0.000 0
3CP var_8 NP1 CP3 CP4 CP5 179.976 20.000 3
3CP var_9 CP3 CP4 CP5 NP2 179.981 20.000 3
3CP var_10 CP4 CP5 NP2 CP6 -179.982 20.000 3
3CP CONST_2 CP5 NP2 CP6 CP7 180.000 0.000 0
3CP var_11 NP2 CP6 CP7 CPA 70.843 20.000 3
3CP var_12 CP6 CP7 OP3 HOP3 -60.013 20.000 1
3CP var_13 CP6 CP7 CPA CPB 54.116 20.000 1
3CP var_14 CP7 CPA CP9 HP91 67.007 20.000 1
3CP var_15 CP7 CPA CP8 HP81 -56.183 20.000 1
3CP var_16 CP7 CPA CPB O7 -179.980 20.000 1
3CP var_17 CPA CPB O7 P2 179.965 20.000 1
3CP var_18 CPB O7 P2 O6 179.965 20.000 1
3CP var_19 O7 P2 O6 P1 -179.992 20.000 1
3CP var_20 P2 O6 P1 "O5'" -179.969 20.000 1
3CP var_21 O6 P1 "O5'" "C5'" -179.943 20.000 1
3CP var_22 P1 "O5'" "C5'" "C4'" 179.989 20.000 1
3CP var_23 "O5'" "C5'" "C4'" "O4'" 61.647 20.000 3
3CP var_24 "C5'" "C4'" "C3'" "C2'" -120.000 20.000 3
3CP var_25 "C4'" "C3'" "O3'" P3 -123.825 20.000 1
3CP var_26 "C3'" "O3'" P3 O31 60.000 20.000 1
3CP var_27 "C4'" "C3'" "C2'" "O2'" -150.000 20.000 3
3CP var_28 "C3'" "C2'" "O2'" "HO'2" 174.186 20.000 1
3CP var_29 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
3CP var_30 "C4'" "O4'" "C1'" N9 -150.000 20.000 1
3CP var_31 "O4'" "C1'" "C2'" "C3'" 30.000 20.000 3
3CP var_32 "O4'" "C1'" N9 C4 -151.724 20.000 1
3CP CONST_3 "C1'" N9 C4 N3 0.000 0.000 0
3CP CONST_4 N9 C4 C5 C6 180.000 0.000 0
3CP CONST_5 N9 C4 N3 C2 180.000 0.000 0
3CP CONST_6 C4 N3 C2 N1 0.000 0.000 0
3CP CONST_7 N3 C2 N1 C6 0.000 0.000 0
3CP CONST_8 C2 N1 C6 C5 0.000 0.000 0
3CP CONST_9 N1 C6 N6 H61 -0.045 0.000 0
3CP CONST_10 N1 C6 C5 N7 180.000 0.000 0
3CP CONST_11 C6 C5 N7 C8 180.000 0.000 0
3CP CONST_12 C5 N7 C8 N9 0.000 0.000 0
3CP 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
3CP chir_01 "C1'" N9 "C2'" "O4'" negativ
3CP chir_02 "C2'" "C1'" "O2'" "C3'" positiv
3CP chir_03 "C3'" "C2'" "O3'" "C4'" positiv
3CP chir_04 "C4'" "C3'" "O4'" "C5'" positiv
3CP chir_05 CPA CPB CP7 CP9 negativ
3CP 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
3CP plan-1 C8 0.020
3CP plan-1 N9 0.020
3CP plan-1 N7 0.020
3CP plan-1 H8 0.020
3CP plan-1 C4 0.020
3CP plan-1 "C1'" 0.020
3CP plan-1 C5 0.020
3CP plan-1 N3 0.020
3CP plan-1 C2 0.020
3CP plan-1 N1 0.020
3CP plan-1 C6 0.020
3CP plan-1 H2 0.020
3CP plan-1 N6 0.020
3CP plan-1 H62 0.020
3CP plan-1 H61 0.020
3CP plan-2 N6 0.020
3CP plan-2 C6 0.020
3CP plan-2 H61 0.020
3CP plan-2 H62 0.020
3CP plan-3 CP6 0.020
3CP plan-3 CP7 0.020
3CP plan-3 OP2 0.020
3CP plan-3 NP2 0.020
3CP plan-3 HN2 0.020
3CP plan-4 NP2 0.020
3CP plan-4 CP6 0.020
3CP plan-4 CP5 0.020
3CP plan-4 HN2 0.020
3CP plan-5 CP3 0.020
3CP plan-5 CP4 0.020
3CP plan-5 OP1 0.020
3CP plan-5 NP1 0.020
3CP plan-5 HN1 0.020
3CP plan-6 NP1 0.020
3CP plan-6 CP3 0.020
3CP plan-6 CP2 0.020
3CP plan-6 HN1 0.020
3CP plan-7 CS4 0.020
3CP plan-7 CS3 0.020
3CP plan-7 OS4 0.020
3CP plan-7 OS5 0.020
# ------------------------------------------------------
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