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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
2CP 2CP '2-CARBOXYPROPYL-COENZYME A ' non-polymer 91 54 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2CP
#
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
2CP OS5 O OC -0.500 0.000 0.000 0.000
2CP CS4 C C 0.000 -1.197 0.028 -0.362
2CP OS4 O OC -0.500 -1.670 -0.916 -1.033
2CP CS2 C CH1 0.000 -2.071 1.199 0.010
2CP HS2 H H 0.000 -2.123 1.284 1.105
2CP CS3 C CH3 0.000 -1.479 2.483 -0.574
2CP HS33 H H 0.000 -2.092 3.307 -0.313
2CP HS32 H H 0.000 -0.504 2.632 -0.185
2CP HS31 H H 0.000 -1.428 2.402 -1.629
2CP CS1 C CH2 0.000 -3.478 0.984 -0.551
2CP HS11 H H 0.000 -3.899 0.067 -0.135
2CP HS12 H H 0.000 -3.426 0.898 -1.639
2CP S S S2 0.000 -4.529 2.393 -0.103
2CP CP1 C CH2 0.000 -6.088 1.882 -0.877
2CP HP11 H H 0.000 -6.411 0.931 -0.449
2CP HP12 H H 0.000 -5.938 1.764 -1.952
2CP CP2 C CH2 0.000 -7.156 2.947 -0.624
2CP HP21 H H 0.000 -6.830 3.897 -1.052
2CP HP22 H H 0.000 -7.304 3.065 0.451
2CP NP1 N NH1 0.000 -8.415 2.535 -1.249
2CP HN1 H H 0.000 -8.466 1.659 -1.750
2CP CP3 C C 0.000 -9.504 3.323 -1.156
2CP OP1 O O 0.000 -9.441 4.374 -0.555
2CP CP4 C CH2 0.000 -10.799 2.898 -1.798
2CP HP41 H H 0.000 -11.123 1.947 -1.369
2CP HP42 H H 0.000 -10.650 2.778 -2.873
2CP CP5 C CH2 0.000 -11.868 3.963 -1.545
2CP HP51 H H 0.000 -11.542 4.914 -1.973
2CP HP52 H H 0.000 -12.015 4.082 -0.470
2CP NP2 N NH1 0.000 -13.126 3.551 -2.170
2CP HN2 H H 0.000 -13.178 2.675 -2.670
2CP CP6 C C 0.000 -14.216 4.340 -2.077
2CP OP2 O O 0.000 -14.149 5.399 -1.490
2CP CP7 C CH1 0.000 -15.515 3.906 -2.703
2CP HP7 H H 0.000 -15.326 3.530 -3.718
2CP OP3 O OH1 0.000 -16.409 5.019 -2.765
2CP HOP3 H H 0.000 -16.575 5.348 -1.871
2CP CPA C CT 0.000 -16.143 2.795 -1.857
2CP CP9 C CH3 0.000 -15.243 1.557 -1.892
2CP HP93 H H 0.000 -14.335 1.765 -1.387
2CP HP92 H H 0.000 -15.733 0.748 -1.416
2CP HP91 H H 0.000 -15.035 1.299 -2.898
2CP CP8 C CH3 0.000 -16.291 3.276 -0.414
2CP HP83 H H 0.000 -16.725 2.508 0.172
2CP HP82 H H 0.000 -15.338 3.522 -0.023
2CP HP81 H H 0.000 -16.914 4.133 -0.389
2CP CPB C CH2 0.000 -17.520 2.441 -2.421
2CP HB1 H H 0.000 -17.412 2.098 -3.453
2CP HB2 H H 0.000 -18.161 3.324 -2.397
2CP O7 O O2 0.000 -18.105 1.403 -1.632
2CP P2 P P 0.000 -19.543 1.082 -2.279
2CP O21 O OP -0.500 -20.383 2.304 -2.249
2CP O22 O OP -0.500 -19.366 0.638 -3.683
2CP O6 O O2 0.000 -20.263 -0.085 -1.434
2CP P1 P P 0.000 -21.688 -0.353 -2.133
2CP O11 O OP -0.500 -22.495 0.891 -2.105
2CP O12 O OP -0.500 -21.479 -0.774 -3.539
2CP "O5'" O O2 0.000 -22.467 -1.515 -1.334
2CP "C5'" C CH2 0.000 -23.717 -1.706 -1.999
2CP "H5'1" H H 0.000 -23.536 -1.999 -3.035
2CP "H5'2" H H 0.000 -24.285 -0.773 -1.980
2CP "C4'" C CH1 0.000 -24.511 -2.803 -1.287
2CP "H4'" H H 0.000 -23.939 -3.741 -1.292
2CP "C3'" C CH1 0.000 -25.865 -3.011 -1.992
2CP "H3'" H H 0.000 -25.984 -2.294 -2.817
2CP "O3'" O O2 0.000 -25.984 -4.351 -2.474
2CP P3 P P 0.000 -26.277 -4.252 -4.055
2CP O33 O OP -0.666 -27.560 -3.483 -4.282
2CP O32 O OP -0.666 -26.415 -5.644 -4.631
2CP O31 O OP -0.666 -25.132 -3.535 -4.736
2CP "C2'" C CH1 0.000 -26.914 -2.739 -0.881
2CP "H2'" H H 0.000 -27.291 -1.709 -0.941
2CP "O2'" O OH1 0.000 -27.987 -3.680 -0.953
2CP "HO'2" H H 0.000 -28.579 -3.551 -0.199
2CP "O4'" O O2 0.000 -24.787 -2.407 0.065
2CP "C1'" C CH1 0.000 -26.080 -2.948 0.408
2CP "H1'" H H 0.000 -26.000 -4.018 0.648
2CP N9 N NR5 0.000 -26.667 -2.211 1.531
2CP C4 C CR56 0.000 -27.551 -2.710 2.455
2CP N3 N NRD6 0.000 -28.122 -3.891 2.666
2CP C2 C CR16 0.000 -28.949 -4.065 3.676
2CP H2 H H 0.000 -29.402 -5.039 3.817
2CP N1 N NRD6 0.000 -29.247 -3.097 4.523
2CP C6 C CR6 0.000 -28.719 -1.885 4.395
2CP N6 N NH2 0.000 -29.038 -0.877 5.289
2CP H62 H H 0.000 -28.633 0.049 5.188
2CP H61 H H 0.000 -29.681 -1.051 6.055
2CP C5 C CR56 0.000 -27.831 -1.649 3.332
2CP N7 N NRD5 0.000 -27.125 -0.577 2.901
2CP C8 C CR15 0.000 -26.441 -0.905 1.845
2CP H8 H H 0.000 -25.788 -0.238 1.295
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
2CP OS5 n/a CS4 START
2CP CS4 OS5 CS2 .
2CP OS4 CS4 . .
2CP CS2 CS4 CS1 .
2CP HS2 CS2 . .
2CP CS3 CS2 HS31 .
2CP HS33 CS3 . .
2CP HS32 CS3 . .
2CP HS31 CS3 . .
2CP CS1 CS2 S .
2CP HS11 CS1 . .
2CP HS12 CS1 . .
2CP S CS1 CP1 .
2CP CP1 S CP2 .
2CP HP11 CP1 . .
2CP HP12 CP1 . .
2CP CP2 CP1 NP1 .
2CP HP21 CP2 . .
2CP HP22 CP2 . .
2CP NP1 CP2 CP3 .
2CP HN1 NP1 . .
2CP CP3 NP1 CP4 .
2CP OP1 CP3 . .
2CP CP4 CP3 CP5 .
2CP HP41 CP4 . .
2CP HP42 CP4 . .
2CP CP5 CP4 NP2 .
2CP HP51 CP5 . .
2CP HP52 CP5 . .
2CP NP2 CP5 CP6 .
2CP HN2 NP2 . .
2CP CP6 NP2 CP7 .
2CP OP2 CP6 . .
2CP CP7 CP6 CPA .
2CP HP7 CP7 . .
2CP OP3 CP7 HOP3 .
2CP HOP3 OP3 . .
2CP CPA CP7 CPB .
2CP CP9 CPA HP91 .
2CP HP93 CP9 . .
2CP HP92 CP9 . .
2CP HP91 CP9 . .
2CP CP8 CPA HP81 .
2CP HP83 CP8 . .
2CP HP82 CP8 . .
2CP HP81 CP8 . .
2CP CPB CPA O7 .
2CP HB1 CPB . .
2CP HB2 CPB . .
2CP O7 CPB P2 .
2CP P2 O7 O6 .
2CP O21 P2 . .
2CP O22 P2 . .
2CP O6 P2 P1 .
2CP P1 O6 "O5'" .
2CP O11 P1 . .
2CP O12 P1 . .
2CP "O5'" P1 "C5'" .
2CP "C5'" "O5'" "C4'" .
2CP "H5'1" "C5'" . .
2CP "H5'2" "C5'" . .
2CP "C4'" "C5'" "O4'" .
2CP "H4'" "C4'" . .
2CP "C3'" "C4'" "C2'" .
2CP "H3'" "C3'" . .
2CP "O3'" "C3'" P3 .
2CP P3 "O3'" O31 .
2CP O33 P3 . .
2CP O32 P3 . .
2CP O31 P3 . .
2CP "C2'" "C3'" "O2'" .
2CP "H2'" "C2'" . .
2CP "O2'" "C2'" "HO'2" .
2CP "HO'2" "O2'" . .
2CP "O4'" "C4'" "C1'" .
2CP "C1'" "O4'" N9 .
2CP "H1'" "C1'" . .
2CP N9 "C1'" C4 .
2CP C4 N9 N3 .
2CP N3 C4 C2 .
2CP C2 N3 N1 .
2CP H2 C2 . .
2CP N1 C2 C6 .
2CP C6 N1 C5 .
2CP N6 C6 H61 .
2CP H62 N6 . .
2CP H61 N6 . .
2CP C5 C6 N7 .
2CP N7 C5 C8 .
2CP C8 N7 H8 .
2CP H8 C8 . END
2CP C8 N9 . ADD
2CP C4 C5 . ADD
2CP "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
2CP C8 N9 single 1.337 0.020
2CP C8 N7 double 1.350 0.020
2CP H8 C8 single 1.083 0.020
2CP C4 N9 single 1.337 0.020
2CP N9 "C1'" single 1.485 0.020
2CP C4 C5 single 1.490 0.020
2CP N3 C4 double 1.355 0.020
2CP N7 C5 single 1.350 0.020
2CP C5 C6 double 1.490 0.020
2CP C2 N3 single 1.337 0.020
2CP N1 C2 double 1.337 0.020
2CP H2 C2 single 1.083 0.020
2CP C6 N1 single 1.350 0.020
2CP N6 C6 single 1.355 0.020
2CP H61 N6 single 1.010 0.020
2CP H62 N6 single 1.010 0.020
2CP "C1'" "C2'" single 1.524 0.020
2CP "C1'" "O4'" single 1.426 0.020
2CP "H1'" "C1'" single 1.099 0.020
2CP "O2'" "C2'" single 1.432 0.020
2CP "C2'" "C3'" single 1.524 0.020
2CP "H2'" "C2'" single 1.099 0.020
2CP "HO'2" "O2'" single 0.967 0.020
2CP "O3'" "C3'" single 1.426 0.020
2CP "C3'" "C4'" single 1.524 0.020
2CP "H3'" "C3'" single 1.099 0.020
2CP P3 "O3'" single 1.610 0.020
2CP "O4'" "C4'" single 1.426 0.020
2CP "C4'" "C5'" single 1.524 0.020
2CP "H4'" "C4'" single 1.099 0.020
2CP "C5'" "O5'" single 1.426 0.020
2CP "H5'1" "C5'" single 1.092 0.020
2CP "H5'2" "C5'" single 1.092 0.020
2CP "O5'" P1 single 1.610 0.020
2CP O11 P1 deloc 1.510 0.020
2CP O12 P1 deloc 1.510 0.020
2CP P1 O6 single 1.610 0.020
2CP O6 P2 single 1.610 0.020
2CP O21 P2 deloc 1.510 0.020
2CP O22 P2 deloc 1.510 0.020
2CP P2 O7 single 1.610 0.020
2CP O7 CPB single 1.426 0.020
2CP CPB CPA single 1.524 0.020
2CP HB1 CPB single 1.092 0.020
2CP HB2 CPB single 1.092 0.020
2CP CPA CP7 single 1.524 0.020
2CP CP9 CPA single 1.524 0.020
2CP CP8 CPA single 1.524 0.020
2CP OP3 CP7 single 1.432 0.020
2CP CP7 CP6 single 1.500 0.020
2CP HP7 CP7 single 1.099 0.020
2CP HP91 CP9 single 1.059 0.020
2CP HP92 CP9 single 1.059 0.020
2CP HP93 CP9 single 1.059 0.020
2CP HP81 CP8 single 1.059 0.020
2CP HP82 CP8 single 1.059 0.020
2CP HP83 CP8 single 1.059 0.020
2CP HOP3 OP3 single 0.967 0.020
2CP OP2 CP6 double 1.220 0.020
2CP CP6 NP2 single 1.330 0.020
2CP NP2 CP5 single 1.450 0.020
2CP HN2 NP2 single 1.010 0.020
2CP CP5 CP4 single 1.524 0.020
2CP HP51 CP5 single 1.092 0.020
2CP HP52 CP5 single 1.092 0.020
2CP CP4 CP3 single 1.510 0.020
2CP HP41 CP4 single 1.092 0.020
2CP HP42 CP4 single 1.092 0.020
2CP OP1 CP3 double 1.220 0.020
2CP CP3 NP1 single 1.330 0.020
2CP NP1 CP2 single 1.450 0.020
2CP HN1 NP1 single 1.010 0.020
2CP CP2 CP1 single 1.524 0.020
2CP HP21 CP2 single 1.092 0.020
2CP HP22 CP2 single 1.092 0.020
2CP CP1 S single 1.762 0.020
2CP HP11 CP1 single 1.092 0.020
2CP HP12 CP1 single 1.092 0.020
2CP O31 P3 deloc 1.510 0.020
2CP O32 P3 deloc 1.510 0.020
2CP O33 P3 deloc 1.510 0.020
2CP S CS1 single 1.762 0.020
2CP CS1 CS2 single 1.524 0.020
2CP HS11 CS1 single 1.092 0.020
2CP HS12 CS1 single 1.092 0.020
2CP CS3 CS2 single 1.524 0.020
2CP CS2 CS4 single 1.500 0.020
2CP HS2 CS2 single 1.099 0.020
2CP HS31 CS3 single 1.059 0.020
2CP HS32 CS3 single 1.059 0.020
2CP HS33 CS3 single 1.059 0.020
2CP OS4 CS4 deloc 1.250 0.020
2CP 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
2CP OS5 CS4 OS4 123.000 3.000
2CP OS5 CS4 CS2 118.500 3.000
2CP OS4 CS4 CS2 118.500 3.000
2CP CS4 CS2 HS2 108.810 3.000
2CP CS4 CS2 CS3 109.470 3.000
2CP CS4 CS2 CS1 109.470 3.000
2CP HS2 CS2 CS3 108.340 3.000
2CP HS2 CS2 CS1 108.340 3.000
2CP CS3 CS2 CS1 111.000 3.000
2CP CS2 CS3 HS33 109.470 3.000
2CP CS2 CS3 HS32 109.470 3.000
2CP CS2 CS3 HS31 109.470 3.000
2CP HS33 CS3 HS32 109.470 3.000
2CP HS33 CS3 HS31 109.470 3.000
2CP HS32 CS3 HS31 109.470 3.000
2CP CS2 CS1 HS11 109.470 3.000
2CP CS2 CS1 HS12 109.470 3.000
2CP CS2 CS1 S 109.500 3.000
2CP HS11 CS1 HS12 107.900 3.000
2CP HS11 CS1 S 109.500 3.000
2CP HS12 CS1 S 109.500 3.000
2CP CS1 S CP1 100.007 3.000
2CP S CP1 HP11 109.500 3.000
2CP S CP1 HP12 109.500 3.000
2CP S CP1 CP2 109.500 3.000
2CP HP11 CP1 HP12 107.900 3.000
2CP HP11 CP1 CP2 109.470 3.000
2CP HP12 CP1 CP2 109.470 3.000
2CP CP1 CP2 HP21 109.470 3.000
2CP CP1 CP2 HP22 109.470 3.000
2CP CP1 CP2 NP1 112.000 3.000
2CP HP21 CP2 HP22 107.900 3.000
2CP HP21 CP2 NP1 109.470 3.000
2CP HP22 CP2 NP1 109.470 3.000
2CP CP2 NP1 HN1 118.500 3.000
2CP CP2 NP1 CP3 121.500 3.000
2CP HN1 NP1 CP3 120.000 3.000
2CP NP1 CP3 OP1 123.000 3.000
2CP NP1 CP3 CP4 116.500 3.000
2CP OP1 CP3 CP4 120.500 3.000
2CP CP3 CP4 HP41 109.470 3.000
2CP CP3 CP4 HP42 109.470 3.000
2CP CP3 CP4 CP5 109.470 3.000
2CP HP41 CP4 HP42 107.900 3.000
2CP HP41 CP4 CP5 109.470 3.000
2CP HP42 CP4 CP5 109.470 3.000
2CP CP4 CP5 HP51 109.470 3.000
2CP CP4 CP5 HP52 109.470 3.000
2CP CP4 CP5 NP2 112.000 3.000
2CP HP51 CP5 HP52 107.900 3.000
2CP HP51 CP5 NP2 109.470 3.000
2CP HP52 CP5 NP2 109.470 3.000
2CP CP5 NP2 HN2 118.500 3.000
2CP CP5 NP2 CP6 121.500 3.000
2CP HN2 NP2 CP6 120.000 3.000
2CP NP2 CP6 OP2 123.000 3.000
2CP NP2 CP6 CP7 116.500 3.000
2CP OP2 CP6 CP7 120.500 3.000
2CP CP6 CP7 HP7 108.810 3.000
2CP CP6 CP7 OP3 109.470 3.000
2CP CP6 CP7 CPA 109.470 3.000
2CP HP7 CP7 OP3 109.470 3.000
2CP HP7 CP7 CPA 108.340 3.000
2CP OP3 CP7 CPA 109.470 3.000
2CP CP7 OP3 HOP3 109.470 3.000
2CP CP7 CPA CP9 111.000 3.000
2CP CP7 CPA CP8 111.000 3.000
2CP CP7 CPA CPB 111.000 3.000
2CP CP9 CPA CP8 111.000 3.000
2CP CP9 CPA CPB 111.000 3.000
2CP CP8 CPA CPB 111.000 3.000
2CP CPA CP9 HP93 109.470 3.000
2CP CPA CP9 HP92 109.470 3.000
2CP CPA CP9 HP91 109.470 3.000
2CP HP93 CP9 HP92 109.470 3.000
2CP HP93 CP9 HP91 109.470 3.000
2CP HP92 CP9 HP91 109.470 3.000
2CP CPA CP8 HP83 109.470 3.000
2CP CPA CP8 HP82 109.470 3.000
2CP CPA CP8 HP81 109.470 3.000
2CP HP83 CP8 HP82 109.470 3.000
2CP HP83 CP8 HP81 109.470 3.000
2CP HP82 CP8 HP81 109.470 3.000
2CP CPA CPB HB1 109.470 3.000
2CP CPA CPB HB2 109.470 3.000
2CP CPA CPB O7 109.500 3.000
2CP HB1 CPB HB2 107.900 3.000
2CP HB1 CPB O7 109.470 3.000
2CP HB2 CPB O7 109.470 3.000
2CP CPB O7 P2 120.500 3.000
2CP O7 P2 O21 108.200 3.000
2CP O7 P2 O22 108.200 3.000
2CP O7 P2 O6 102.600 3.000
2CP O21 P2 O22 119.900 3.000
2CP O21 P2 O6 108.200 3.000
2CP O22 P2 O6 108.200 3.000
2CP P2 O6 P1 120.500 3.000
2CP O6 P1 O11 108.200 3.000
2CP O6 P1 O12 108.200 3.000
2CP O6 P1 "O5'" 102.600 3.000
2CP O11 P1 O12 119.900 3.000
2CP O11 P1 "O5'" 108.200 3.000
2CP O12 P1 "O5'" 108.200 3.000
2CP P1 "O5'" "C5'" 120.500 3.000
2CP "O5'" "C5'" "H5'1" 109.470 3.000
2CP "O5'" "C5'" "H5'2" 109.470 3.000
2CP "O5'" "C5'" "C4'" 109.470 3.000
2CP "H5'1" "C5'" "H5'2" 107.900 3.000
2CP "H5'1" "C5'" "C4'" 109.470 3.000
2CP "H5'2" "C5'" "C4'" 109.470 3.000
2CP "C5'" "C4'" "H4'" 108.340 3.000
2CP "C5'" "C4'" "C3'" 111.000 3.000
2CP "C5'" "C4'" "O4'" 109.470 3.000
2CP "H4'" "C4'" "C3'" 108.340 3.000
2CP "H4'" "C4'" "O4'" 109.470 3.000
2CP "C3'" "C4'" "O4'" 109.470 3.000
2CP "C4'" "C3'" "H3'" 108.340 3.000
2CP "C4'" "C3'" "O3'" 109.470 3.000
2CP "C4'" "C3'" "C2'" 111.000 3.000
2CP "H3'" "C3'" "O3'" 109.470 3.000
2CP "H3'" "C3'" "C2'" 108.340 3.000
2CP "O3'" "C3'" "C2'" 109.470 3.000
2CP "C3'" "O3'" P3 120.500 3.000
2CP "O3'" P3 O33 108.200 3.000
2CP "O3'" P3 O32 108.200 3.000
2CP "O3'" P3 O31 108.200 3.000
2CP O33 P3 O32 119.900 3.000
2CP O33 P3 O31 119.900 3.000
2CP O32 P3 O31 119.900 3.000
2CP "C3'" "C2'" "H2'" 108.340 3.000
2CP "C3'" "C2'" "O2'" 109.470 3.000
2CP "C3'" "C2'" "C1'" 111.000 3.000
2CP "H2'" "C2'" "O2'" 109.470 3.000
2CP "H2'" "C2'" "C1'" 108.340 3.000
2CP "O2'" "C2'" "C1'" 109.470 3.000
2CP "C2'" "O2'" "HO'2" 109.470 3.000
2CP "C4'" "O4'" "C1'" 111.800 3.000
2CP "O4'" "C1'" "H1'" 109.470 3.000
2CP "O4'" "C1'" N9 109.470 3.000
2CP "O4'" "C1'" "C2'" 109.470 3.000
2CP "H1'" "C1'" N9 109.470 3.000
2CP "H1'" "C1'" "C2'" 108.340 3.000
2CP N9 "C1'" "C2'" 109.470 3.000
2CP "C1'" N9 C4 126.000 3.000
2CP "C1'" N9 C8 126.000 3.000
2CP C4 N9 C8 108.000 3.000
2CP N9 C4 N3 132.000 3.000
2CP N9 C4 C5 108.000 3.000
2CP N3 C4 C5 120.000 3.000
2CP C4 N3 C2 120.000 3.000
2CP N3 C2 H2 120.000 3.000
2CP N3 C2 N1 120.000 3.000
2CP H2 C2 N1 120.000 3.000
2CP C2 N1 C6 120.000 3.000
2CP N1 C6 N6 120.000 3.000
2CP N1 C6 C5 120.000 3.000
2CP N6 C6 C5 120.000 3.000
2CP C6 N6 H62 120.000 3.000
2CP C6 N6 H61 120.000 3.000
2CP H62 N6 H61 120.000 3.000
2CP C6 C5 N7 132.000 3.000
2CP C6 C5 C4 120.000 3.000
2CP N7 C5 C4 108.000 3.000
2CP C5 N7 C8 108.000 3.000
2CP N7 C8 H8 126.000 3.000
2CP N7 C8 N9 108.000 3.000
2CP 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
2CP var_1 OS5 CS4 CS2 CS1 -179.991 20.000 3
2CP var_2 CS4 CS2 CS3 HS31 60.006 20.000 3
2CP var_3 CS4 CS2 CS1 S -179.994 20.000 3
2CP var_4 CS2 CS1 S CP1 179.996 20.000 1
2CP var_5 CS1 S CP1 CP2 179.975 20.000 1
2CP var_6 S CP1 CP2 NP1 179.993 20.000 3
2CP var_7 CP1 CP2 NP1 CP3 -179.974 20.000 3
2CP CONST_1 CP2 NP1 CP3 CP4 180.000 0.000 0
2CP var_8 NP1 CP3 CP4 CP5 179.978 20.000 3
2CP var_9 CP3 CP4 CP5 NP2 179.942 20.000 3
2CP var_10 CP4 CP5 NP2 CP6 -179.971 20.000 3
2CP CONST_2 CP5 NP2 CP6 CP7 180.000 0.000 0
2CP var_11 NP2 CP6 CP7 CPA 74.217 20.000 3
2CP var_12 CP6 CP7 OP3 HOP3 -60.000 20.000 1
2CP var_13 CP6 CP7 CPA CPB 175.021 20.000 1
2CP var_14 CP7 CPA CP9 HP91 -52.596 20.000 1
2CP var_15 CP7 CPA CP8 HP81 60.032 20.000 1
2CP var_16 CP7 CPA CPB O7 179.961 20.000 1
2CP var_17 CPA CPB O7 P2 -179.995 20.000 1
2CP var_18 CPB O7 P2 O6 -179.972 20.000 1
2CP var_19 O7 P2 O6 P1 179.980 20.000 1
2CP var_20 P2 O6 P1 "O5'" -179.990 20.000 1
2CP var_21 O6 P1 "O5'" "C5'" -179.978 20.000 1
2CP var_22 P1 "O5'" "C5'" "C4'" 179.990 20.000 1
2CP var_23 "O5'" "C5'" "C4'" "O4'" 61.689 20.000 3
2CP var_24 "C5'" "C4'" "C3'" "C2'" -120.000 20.000 3
2CP var_25 "C4'" "C3'" "O3'" P3 -123.825 20.000 1
2CP var_26 "C3'" "O3'" P3 O31 59.973 20.000 1
2CP var_27 "C4'" "C3'" "C2'" "O2'" -150.000 20.000 3
2CP var_28 "C3'" "C2'" "O2'" "HO'2" 174.182 20.000 1
2CP var_29 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
2CP var_30 "C4'" "O4'" "C1'" N9 -150.000 20.000 1
2CP var_31 "O4'" "C1'" "C2'" "C3'" 30.000 20.000 3
2CP var_32 "O4'" "C1'" N9 C4 -151.768 20.000 1
2CP CONST_3 "C1'" N9 C4 N3 0.000 0.000 0
2CP CONST_4 N9 C4 C5 C6 180.000 0.000 0
2CP CONST_5 N9 C4 N3 C2 180.000 0.000 0
2CP CONST_6 C4 N3 C2 N1 0.000 0.000 0
2CP CONST_7 N3 C2 N1 C6 0.000 0.000 0
2CP CONST_8 C2 N1 C6 C5 0.000 0.000 0
2CP CONST_9 N1 C6 N6 H61 0.043 0.000 0
2CP CONST_10 N1 C6 C5 N7 180.000 0.000 0
2CP CONST_11 C6 C5 N7 C8 180.000 0.000 0
2CP CONST_12 C5 N7 C8 N9 0.000 0.000 0
2CP 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
2CP chir_01 "C1'" N9 "C2'" "O4'" negativ
2CP chir_02 "C2'" "C1'" "O2'" "C3'" positiv
2CP chir_03 "C3'" "C2'" "O3'" "C4'" positiv
2CP chir_04 "C4'" "C3'" "O4'" "C5'" positiv
2CP chir_05 CPA CPB CP7 CP9 positiv
2CP chir_06 CP7 CPA OP3 CP6 negativ
2CP 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
2CP plan-1 C8 0.020
2CP plan-1 N9 0.020
2CP plan-1 N7 0.020
2CP plan-1 H8 0.020
2CP plan-1 C4 0.020
2CP plan-1 "C1'" 0.020
2CP plan-1 C5 0.020
2CP plan-1 N3 0.020
2CP plan-1 C2 0.020
2CP plan-1 N1 0.020
2CP plan-1 C6 0.020
2CP plan-1 H2 0.020
2CP plan-1 N6 0.020
2CP plan-1 H62 0.020
2CP plan-1 H61 0.020
2CP plan-2 N6 0.020
2CP plan-2 C6 0.020
2CP plan-2 H61 0.020
2CP plan-2 H62 0.020
2CP plan-3 CP6 0.020
2CP plan-3 CP7 0.020
2CP plan-3 OP2 0.020
2CP plan-3 NP2 0.020
2CP plan-3 HN2 0.020
2CP plan-4 NP2 0.020
2CP plan-4 CP6 0.020
2CP plan-4 CP5 0.020
2CP plan-4 HN2 0.020
2CP plan-5 CP3 0.020
2CP plan-5 CP4 0.020
2CP plan-5 OP1 0.020
2CP plan-5 NP1 0.020
2CP plan-5 HN1 0.020
2CP plan-6 NP1 0.020
2CP plan-6 CP3 0.020
2CP plan-6 CP2 0.020
2CP plan-6 HN1 0.020
2CP plan-7 CS4 0.020
2CP plan-7 CS2 0.020
2CP plan-7 OS4 0.020
2CP plan-7 OS5 0.020
# ------------------------------------------------------
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