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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
2PF 2PF '. ' non-polymer 104 68 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2PF
#
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
2PF OBQ O O 0.000 0.000 0.000 0.000
2PF CBP C CR6 0.000 -1.114 -0.458 0.247
2PF NBO N NR16 0.000 -1.218 -1.712 0.865
2PF HNBO H H 0.000 -0.351 -2.215 1.142
2PF CBM C CR6 0.000 -2.461 -2.307 1.117
2PF OBN O O 0.000 -2.516 -3.398 1.682
2PF NBL N NRD6 0.000 -3.648 -1.679 0.719
2PF CBR C CT 0.000 -2.353 0.431 0.115
2PF CBK C CR6 0.000 -3.613 -0.438 0.076
2PF CBZ C CH1 0.000 -2.419 1.470 1.239
2PF HBZ H H 0.000 -3.363 2.029 1.173
2PF CAB C CR6 0.000 -2.252 0.900 2.655
2PF CAD C CR6 0.000 -1.018 0.683 3.269
2PF FAB F F 0.000 0.148 0.930 2.637
2PF CAF C CR6 0.000 -0.957 0.231 4.585
2PF FAD F F 0.000 0.241 0.025 5.171
2PF CAE C CR6 0.000 -2.124 -0.006 5.303
2PF FAE F F 0.000 -2.061 -0.445 6.577
2PF CAC C CR6 0.000 -3.358 0.213 4.698
2PF FAC F F 0.000 -4.494 0.010 5.397
2PF CAA C CR6 0.000 -3.415 0.660 3.383
2PF FAA F F 0.000 -4.611 0.888 2.804
2PF CCA C CH2 0.000 -1.254 2.376 0.843
2PF HCA H H 0.000 -0.281 1.963 1.114
2PF HCAA H H 0.000 -1.344 3.387 1.245
2PF CCB C CH1 0.000 -1.385 2.418 -0.681
2PF HCB H H 0.000 -1.819 3.377 -0.997
2PF OCC O OH1 0.000 -0.100 2.239 -1.281
2PF HOCC H H 0.000 0.278 1.399 -0.988
2PF NBS N NT 0.000 -2.277 1.309 -1.065
2PF CBU C CR6 0.000 -3.429 1.885 -1.409
2PF CBW C CR16 0.000 -3.364 3.054 -2.162
2PF HBW H H 0.000 -2.404 3.527 -2.328
2PF CBX C CR6 0.000 -4.509 3.624 -2.705
2PF CBY C CH3 0.000 -4.405 4.913 -3.523
2PF HBYB H H 0.000 -5.298 5.476 -3.421
2PF HBYA H H 0.000 -3.586 5.492 -3.177
2PF HBY H H 0.000 -4.257 4.677 -4.546
2PF CCE C CR6 0.000 -5.743 3.021 -2.494
2PF CCD C CH3 0.000 -6.888 3.544 -3.084
2PF HCDB H H 0.000 -6.606 4.017 -3.979
2PF HCDA H H 0.000 -7.548 2.749 -3.275
2PF HCD H H 0.000 -7.315 4.232 -2.416
2PF CBV C CR16 0.000 -5.820 1.865 -1.729
2PF HBV H H 0.000 -6.782 1.400 -1.555
2PF CBT C CR6 0.000 -4.672 1.300 -1.185
2PF NBJ N N 0.000 -4.789 0.157 -0.387
2PF CBI C CH2 0.000 -6.108 -0.478 -0.167
2PF HBI H H 0.000 -6.880 0.287 -0.273
2PF HBIA H H 0.000 -6.131 -0.880 0.848
2PF CBG C CH1 0.000 -6.363 -1.604 -1.170
2PF HBG H H 0.000 -5.688 -2.443 -0.948
2PF OBH O OH1 0.000 -6.105 -1.133 -2.495
2PF HOBH H H 0.000 -5.188 -0.831 -2.556
2PF CBE C CH1 0.000 -7.813 -2.085 -1.066
2PF HBE H H 0.000 -8.483 -1.230 -1.229
2PF OBF O OH1 0.000 -8.044 -2.610 0.244
2PF HOBF H H 0.000 -7.847 -1.930 0.902
2PF CBC C CH1 0.000 -8.127 -3.164 -2.104
2PF HBC H H 0.000 -7.554 -4.070 -1.862
2PF OBD O OH1 0.000 -7.751 -2.711 -3.407
2PF HOBD H H 0.000 -6.808 -2.499 -3.414
2PF CBB C CH2 0.000 -9.619 -3.500 -2.091
2PF HBB H H 0.000 -10.186 -2.573 -2.194
2PF HBBA H H 0.000 -9.861 -3.969 -1.135
2PF OBA O O2 0.000 -9.958 -4.389 -3.159
2PF PAX P P 0.000 -11.500 -4.744 -3.452
2PF OAY O OP -0.500 -12.181 -4.986 -2.157
2PF OAZ O OP -0.500 -11.525 -5.816 -4.476
2PF OAW O O2 0.000 -12.072 -3.384 -4.099
2PF PAA P P 0.000 -11.586 -2.904 -5.557
2PF OAB O OP -0.500 -10.155 -3.257 -5.722
2PF OAC O OP -0.500 -11.984 -1.484 -5.714
2PF "O5'" O O2 0.000 -12.463 -3.810 -6.557
2PF "C5'" C CH2 0.000 -13.792 -3.421 -6.909
2PF "H5'" H H 0.000 -13.892 -2.340 -6.796
2PF "H5'A" H H 0.000 -14.500 -3.922 -6.244
2PF "C4'" C CH1 0.000 -14.085 -3.814 -8.357
2PF "H4'" H H 0.000 -13.941 -4.893 -8.511
2PF "C3'" C CH1 0.000 -13.166 -2.999 -9.272
2PF "H3'" H H 0.000 -12.254 -2.676 -8.751
2PF "O3'" O OH1 0.000 -12.867 -3.752 -10.450
2PF "HO3'" H H 0.000 -12.294 -4.496 -10.220
2PF "C2'" C CH1 0.000 -14.070 -1.819 -9.619
2PF "H2'" H H 0.000 -14.177 -1.098 -8.797
2PF "O2'" O OH1 0.000 -13.632 -1.219 -10.842
2PF "HO2'" H H 0.000 -12.830 -0.705 -10.678
2PF "O4'" O O2 0.000 -15.432 -3.420 -8.680
2PF "C1'" C CH1 0.000 -15.338 -2.631 -9.877
2PF "H1'" H H 0.000 -15.204 -3.281 -10.753
2PF NAI N NR5 0.000 -16.535 -1.776 -10.048
2PF CAR C CR15 0.000 -16.745 -0.591 -9.478
2PF HAR H H 0.000 -16.055 -0.081 -8.817
2PF NAQ N NRD5 0.000 -17.938 -0.131 -9.849
2PF CAP C CR56 0.000 -18.496 -1.027 -10.658
2PF CAJ C CR56 0.000 -17.596 -2.076 -10.790
2PF CAN C CR6 0.000 -19.727 -1.071 -11.302
2PF NAO N NH2 0.000 -20.592 -0.075 -11.137
2PF HNAA H H 0.000 -20.345 0.704 -10.553
2PF HNAO H H 0.000 -21.484 -0.113 -11.599
2PF NAM N NRD6 0.000 -20.070 -2.158 -12.117
2PF CAL C CR16 0.000 -19.160 -3.303 -12.349
2PF HAL H H 0.000 -19.397 -4.137 -12.998
2PF NAK N NRD6 0.000 -17.890 -3.181 -11.599
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
2PF OBQ n/a CBP START
2PF CBP OBQ CBR .
2PF NBO CBP CBM .
2PF HNBO NBO . .
2PF CBM NBO NBL .
2PF OBN CBM . .
2PF NBL CBM . .
2PF CBR CBP CBZ .
2PF CBK CBR . .
2PF CBZ CBR CCA .
2PF HBZ CBZ . .
2PF CAB CBZ CAD .
2PF CAD CAB CAF .
2PF FAB CAD . .
2PF CAF CAD CAE .
2PF FAD CAF . .
2PF CAE CAF CAC .
2PF FAE CAE . .
2PF CAC CAE CAA .
2PF FAC CAC . .
2PF CAA CAC FAA .
2PF FAA CAA . .
2PF CCA CBZ CCB .
2PF HCA CCA . .
2PF HCAA CCA . .
2PF CCB CCA NBS .
2PF HCB CCB . .
2PF OCC CCB HOCC .
2PF HOCC OCC . .
2PF NBS CCB CBU .
2PF CBU NBS CBW .
2PF CBW CBU CBX .
2PF HBW CBW . .
2PF CBX CBW CCE .
2PF CBY CBX HBY .
2PF HBYB CBY . .
2PF HBYA CBY . .
2PF HBY CBY . .
2PF CCE CBX CBV .
2PF CCD CCE HCD .
2PF HCDB CCD . .
2PF HCDA CCD . .
2PF HCD CCD . .
2PF CBV CCE CBT .
2PF HBV CBV . .
2PF CBT CBV NBJ .
2PF NBJ CBT CBI .
2PF CBI NBJ CBG .
2PF HBI CBI . .
2PF HBIA CBI . .
2PF CBG CBI CBE .
2PF HBG CBG . .
2PF OBH CBG HOBH .
2PF HOBH OBH . .
2PF CBE CBG CBC .
2PF HBE CBE . .
2PF OBF CBE HOBF .
2PF HOBF OBF . .
2PF CBC CBE CBB .
2PF HBC CBC . .
2PF OBD CBC HOBD .
2PF HOBD OBD . .
2PF CBB CBC OBA .
2PF HBB CBB . .
2PF HBBA CBB . .
2PF OBA CBB PAX .
2PF PAX OBA OAW .
2PF OAY PAX . .
2PF OAZ PAX . .
2PF OAW PAX PAA .
2PF PAA OAW "O5'" .
2PF OAB PAA . .
2PF OAC PAA . .
2PF "O5'" PAA "C5'" .
2PF "C5'" "O5'" "C4'" .
2PF "H5'" "C5'" . .
2PF "H5'A" "C5'" . .
2PF "C4'" "C5'" "O4'" .
2PF "H4'" "C4'" . .
2PF "C3'" "C4'" "C2'" .
2PF "H3'" "C3'" . .
2PF "O3'" "C3'" "HO3'" .
2PF "HO3'" "O3'" . .
2PF "C2'" "C3'" "O2'" .
2PF "H2'" "C2'" . .
2PF "O2'" "C2'" "HO2'" .
2PF "HO2'" "O2'" . .
2PF "O4'" "C4'" "C1'" .
2PF "C1'" "O4'" NAI .
2PF "H1'" "C1'" . .
2PF NAI "C1'" CAR .
2PF CAR NAI NAQ .
2PF HAR CAR . .
2PF NAQ CAR CAP .
2PF CAP NAQ CAN .
2PF CAJ CAP . .
2PF CAN CAP NAM .
2PF NAO CAN HNAO .
2PF HNAA NAO . .
2PF HNAO NAO . .
2PF NAM CAN CAL .
2PF CAL NAM NAK .
2PF HAL CAL . .
2PF NAK CAL . END
2PF "C1'" "C2'" . ADD
2PF CAA CAB . ADD
2PF NAI CAJ . ADD
2PF CAJ NAK . ADD
2PF NBJ CBK . ADD
2PF CBK NBL . ADD
2PF CBR NBS . ADD
2PF CBT CBU . 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
2PF "C1'" "O4'" single 1.426 0.020
2PF NAI "C1'" single 1.485 0.020
2PF "C1'" "C2'" single 1.524 0.020
2PF "H1'" "C1'" single 1.099 0.020
2PF "C2'" "C3'" single 1.524 0.020
2PF "O2'" "C2'" single 1.432 0.020
2PF "H2'" "C2'" single 1.099 0.020
2PF "HO2'" "O2'" single 0.967 0.020
2PF "C3'" "C4'" single 1.524 0.020
2PF "O3'" "C3'" single 1.432 0.020
2PF "H3'" "C3'" single 1.099 0.020
2PF "HO3'" "O3'" single 0.967 0.020
2PF "C4'" "C5'" single 1.524 0.020
2PF "O4'" "C4'" single 1.426 0.020
2PF "H4'" "C4'" single 1.099 0.020
2PF "C5'" "O5'" single 1.426 0.020
2PF "H5'" "C5'" single 1.092 0.020
2PF "H5'A" "C5'" single 1.092 0.020
2PF "O5'" PAA single 1.610 0.020
2PF CAA CAC double 1.487 0.020
2PF FAA CAA single 1.345 0.020
2PF CAA CAB single 1.487 0.020
2PF PAA OAW single 1.610 0.020
2PF OAC PAA deloc 1.510 0.020
2PF OAB PAA deloc 1.510 0.020
2PF CAD CAB double 1.487 0.020
2PF CAB CBZ single 1.480 0.020
2PF FAB CAD single 1.345 0.020
2PF FAC CAC single 1.345 0.020
2PF CAC CAE single 1.487 0.020
2PF CAF CAD single 1.487 0.020
2PF FAD CAF single 1.345 0.020
2PF FAE CAE single 1.345 0.020
2PF CAE CAF double 1.487 0.020
2PF CAR NAI single 1.337 0.020
2PF NAI CAJ single 1.337 0.020
2PF CAJ CAP single 1.490 0.020
2PF CAJ NAK double 1.355 0.020
2PF NAK CAL single 1.337 0.020
2PF CAL NAM double 1.337 0.020
2PF HAL CAL single 1.083 0.020
2PF NAM CAN single 1.350 0.020
2PF NAO CAN single 1.355 0.020
2PF CAN CAP double 1.490 0.020
2PF HNAO NAO single 1.010 0.020
2PF HNAA NAO single 1.010 0.020
2PF CAP NAQ single 1.350 0.020
2PF NAQ CAR double 1.350 0.020
2PF HAR CAR single 1.083 0.020
2PF OAW PAX single 1.610 0.020
2PF OAY PAX deloc 1.510 0.020
2PF PAX OBA single 1.610 0.020
2PF OAZ PAX deloc 1.510 0.020
2PF OBA CBB single 1.426 0.020
2PF CBB CBC single 1.524 0.020
2PF HBB CBB single 1.092 0.020
2PF HBBA CBB single 1.092 0.020
2PF CBC CBE single 1.524 0.020
2PF OBD CBC single 1.432 0.020
2PF HBC CBC single 1.099 0.020
2PF HOBD OBD single 0.967 0.020
2PF OBF CBE single 1.432 0.020
2PF CBE CBG single 1.524 0.020
2PF HBE CBE single 1.099 0.020
2PF HOBF OBF single 0.967 0.020
2PF CBG CBI single 1.524 0.020
2PF OBH CBG single 1.432 0.020
2PF HBG CBG single 1.099 0.020
2PF HOBH OBH single 0.967 0.020
2PF CBI NBJ single 1.455 0.020
2PF HBI CBI single 1.092 0.020
2PF HBIA CBI single 1.092 0.020
2PF NBJ CBK single 1.400 0.020
2PF NBJ CBT single 1.400 0.020
2PF CBK NBL double 1.350 0.020
2PF CBK CBR single 1.500 0.020
2PF NBL CBM single 1.350 0.020
2PF OBN CBM double 1.250 0.020
2PF CBM NBO single 1.337 0.020
2PF NBO CBP single 1.337 0.020
2PF HNBO NBO single 1.040 0.020
2PF CBR CBP single 1.500 0.020
2PF CBP OBQ double 1.250 0.020
2PF CBZ CBR single 1.524 0.020
2PF CBR NBS single 1.472 0.020
2PF NBS CCB single 1.469 0.020
2PF CBU NBS single 1.405 0.020
2PF CBT CBV double 1.390 0.020
2PF CBT CBU single 1.487 0.020
2PF CBW CBU double 1.390 0.020
2PF CBV CCE single 1.390 0.020
2PF HBV CBV single 1.083 0.020
2PF CBX CBW single 1.390 0.020
2PF HBW CBW single 1.083 0.020
2PF CCE CBX double 1.487 0.020
2PF CBY CBX single 1.506 0.020
2PF HBY CBY single 1.059 0.020
2PF HBYA CBY single 1.059 0.020
2PF HBYB CBY single 1.059 0.020
2PF CCA CBZ single 1.524 0.020
2PF HBZ CBZ single 1.099 0.020
2PF CCB CCA single 1.524 0.020
2PF HCA CCA single 1.092 0.020
2PF HCAA CCA single 1.092 0.020
2PF OCC CCB single 1.432 0.020
2PF HCB CCB single 1.099 0.020
2PF HOCC OCC single 0.967 0.020
2PF CCD CCE single 1.506 0.020
2PF HCD CCD single 1.059 0.020
2PF HCDA CCD single 1.059 0.020
2PF HCDB CCD single 1.059 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
2PF OBQ CBP NBO 120.000 3.000
2PF OBQ CBP CBR 120.000 3.000
2PF NBO CBP CBR 120.000 3.000
2PF CBP NBO HNBO 120.000 3.000
2PF CBP NBO CBM 120.000 3.000
2PF HNBO NBO CBM 120.000 3.000
2PF NBO CBM OBN 120.000 3.000
2PF NBO CBM NBL 120.000 3.000
2PF OBN CBM NBL 120.000 3.000
2PF CBM NBL CBK 120.000 3.000
2PF CBP CBR CBK 109.500 3.000
2PF CBP CBR CBZ 109.500 3.000
2PF CBP CBR NBS 109.500 3.000
2PF CBK CBR CBZ 109.500 3.000
2PF CBK CBR NBS 109.500 3.000
2PF CBZ CBR NBS 109.500 3.000
2PF CBR CBK NBJ 120.000 3.000
2PF CBR CBK NBL 120.000 3.000
2PF NBJ CBK NBL 120.000 3.000
2PF CBR CBZ HBZ 108.340 3.000
2PF CBR CBZ CAB 109.470 3.000
2PF CBR CBZ CCA 111.000 3.000
2PF HBZ CBZ CAB 109.470 3.000
2PF HBZ CBZ CCA 108.340 3.000
2PF CAB CBZ CCA 109.470 3.000
2PF CBZ CAB CAD 120.000 3.000
2PF CBZ CAB CAA 120.000 3.000
2PF CAD CAB CAA 120.000 3.000
2PF CAB CAD FAB 120.000 3.000
2PF CAB CAD CAF 120.000 3.000
2PF FAB CAD CAF 120.000 3.000
2PF CAD CAF FAD 120.000 3.000
2PF CAD CAF CAE 120.000 3.000
2PF FAD CAF CAE 120.000 3.000
2PF CAF CAE FAE 120.000 3.000
2PF CAF CAE CAC 120.000 3.000
2PF FAE CAE CAC 120.000 3.000
2PF CAE CAC FAC 120.000 3.000
2PF CAE CAC CAA 120.000 3.000
2PF FAC CAC CAA 120.000 3.000
2PF CAC CAA FAA 120.000 3.000
2PF CAC CAA CAB 120.000 3.000
2PF FAA CAA CAB 120.000 3.000
2PF CBZ CCA HCA 109.470 3.000
2PF CBZ CCA HCAA 109.470 3.000
2PF CBZ CCA CCB 111.000 3.000
2PF HCA CCA HCAA 107.900 3.000
2PF HCA CCA CCB 109.470 3.000
2PF HCAA CCA CCB 109.470 3.000
2PF CCA CCB HCB 108.340 3.000
2PF CCA CCB OCC 109.470 3.000
2PF CCA CCB NBS 109.500 3.000
2PF HCB CCB OCC 109.470 3.000
2PF HCB CCB NBS 109.500 3.000
2PF OCC CCB NBS 109.500 3.000
2PF CCB OCC HOCC 109.470 3.000
2PF CCB NBS CBU 109.500 3.000
2PF CCB NBS CBR 109.500 3.000
2PF CBU NBS CBR 109.500 3.000
2PF NBS CBU CBW 120.000 3.000
2PF NBS CBU CBT 120.000 3.000
2PF CBW CBU CBT 120.000 3.000
2PF CBU CBW HBW 120.000 3.000
2PF CBU CBW CBX 120.000 3.000
2PF HBW CBW CBX 120.000 3.000
2PF CBW CBX CBY 120.000 3.000
2PF CBW CBX CCE 120.000 3.000
2PF CBY CBX CCE 120.000 3.000
2PF CBX CBY HBYB 109.470 3.000
2PF CBX CBY HBYA 109.470 3.000
2PF CBX CBY HBY 109.470 3.000
2PF HBYB CBY HBYA 109.470 3.000
2PF HBYB CBY HBY 109.470 3.000
2PF HBYA CBY HBY 109.470 3.000
2PF CBX CCE CCD 120.000 3.000
2PF CBX CCE CBV 120.000 3.000
2PF CCD CCE CBV 120.000 3.000
2PF CCE CCD HCDB 109.470 3.000
2PF CCE CCD HCDA 109.470 3.000
2PF CCE CCD HCD 109.470 3.000
2PF HCDB CCD HCDA 109.470 3.000
2PF HCDB CCD HCD 109.470 3.000
2PF HCDA CCD HCD 109.470 3.000
2PF CCE CBV HBV 120.000 3.000
2PF CCE CBV CBT 120.000 3.000
2PF HBV CBV CBT 120.000 3.000
2PF CBV CBT NBJ 120.000 3.000
2PF CBV CBT CBU 120.000 3.000
2PF NBJ CBT CBU 120.000 3.000
2PF CBT NBJ CBI 120.000 3.000
2PF CBT NBJ CBK 120.000 3.000
2PF CBI NBJ CBK 120.000 3.000
2PF NBJ CBI HBI 109.470 3.000
2PF NBJ CBI HBIA 109.470 3.000
2PF NBJ CBI CBG 105.000 3.000
2PF HBI CBI HBIA 107.900 3.000
2PF HBI CBI CBG 109.470 3.000
2PF HBIA CBI CBG 109.470 3.000
2PF CBI CBG HBG 108.340 3.000
2PF CBI CBG OBH 109.470 3.000
2PF CBI CBG CBE 111.000 3.000
2PF HBG CBG OBH 109.470 3.000
2PF HBG CBG CBE 108.340 3.000
2PF OBH CBG CBE 109.470 3.000
2PF CBG OBH HOBH 109.470 3.000
2PF CBG CBE HBE 108.340 3.000
2PF CBG CBE OBF 109.470 3.000
2PF CBG CBE CBC 111.000 3.000
2PF HBE CBE OBF 109.470 3.000
2PF HBE CBE CBC 108.340 3.000
2PF OBF CBE CBC 109.470 3.000
2PF CBE OBF HOBF 109.470 3.000
2PF CBE CBC HBC 108.340 3.000
2PF CBE CBC OBD 109.470 3.000
2PF CBE CBC CBB 111.000 3.000
2PF HBC CBC OBD 109.470 3.000
2PF HBC CBC CBB 108.340 3.000
2PF OBD CBC CBB 109.470 3.000
2PF CBC OBD HOBD 109.470 3.000
2PF CBC CBB HBB 109.470 3.000
2PF CBC CBB HBBA 109.470 3.000
2PF CBC CBB OBA 109.470 3.000
2PF HBB CBB HBBA 107.900 3.000
2PF HBB CBB OBA 109.470 3.000
2PF HBBA CBB OBA 109.470 3.000
2PF CBB OBA PAX 120.500 3.000
2PF OBA PAX OAY 108.200 3.000
2PF OBA PAX OAZ 108.200 3.000
2PF OBA PAX OAW 102.600 3.000
2PF OAY PAX OAZ 119.900 3.000
2PF OAY PAX OAW 108.200 3.000
2PF OAZ PAX OAW 108.200 3.000
2PF PAX OAW PAA 120.500 3.000
2PF OAW PAA OAB 108.200 3.000
2PF OAW PAA OAC 108.200 3.000
2PF OAW PAA "O5'" 102.600 3.000
2PF OAB PAA OAC 119.900 3.000
2PF OAB PAA "O5'" 108.200 3.000
2PF OAC PAA "O5'" 108.200 3.000
2PF PAA "O5'" "C5'" 120.500 3.000
2PF "O5'" "C5'" "H5'" 109.470 3.000
2PF "O5'" "C5'" "H5'A" 109.470 3.000
2PF "O5'" "C5'" "C4'" 109.470 3.000
2PF "H5'" "C5'" "H5'A" 107.900 3.000
2PF "H5'" "C5'" "C4'" 109.470 3.000
2PF "H5'A" "C5'" "C4'" 109.470 3.000
2PF "C5'" "C4'" "H4'" 108.340 3.000
2PF "C5'" "C4'" "C3'" 111.000 3.000
2PF "C5'" "C4'" "O4'" 109.470 3.000
2PF "H4'" "C4'" "C3'" 108.340 3.000
2PF "H4'" "C4'" "O4'" 109.470 3.000
2PF "C3'" "C4'" "O4'" 109.470 3.000
2PF "C4'" "C3'" "H3'" 108.340 3.000
2PF "C4'" "C3'" "O3'" 109.470 3.000
2PF "C4'" "C3'" "C2'" 111.000 3.000
2PF "H3'" "C3'" "O3'" 109.470 3.000
2PF "H3'" "C3'" "C2'" 108.340 3.000
2PF "O3'" "C3'" "C2'" 109.470 3.000
2PF "C3'" "O3'" "HO3'" 109.470 3.000
2PF "C3'" "C2'" "H2'" 108.340 3.000
2PF "C3'" "C2'" "O2'" 109.470 3.000
2PF "C3'" "C2'" "C1'" 111.000 3.000
2PF "H2'" "C2'" "O2'" 109.470 3.000
2PF "H2'" "C2'" "C1'" 108.340 3.000
2PF "O2'" "C2'" "C1'" 109.470 3.000
2PF "C2'" "O2'" "HO2'" 109.470 3.000
2PF "C4'" "O4'" "C1'" 111.800 3.000
2PF "O4'" "C1'" "H1'" 109.470 3.000
2PF "O4'" "C1'" NAI 109.470 3.000
2PF "O4'" "C1'" "C2'" 109.470 3.000
2PF "H1'" "C1'" NAI 109.470 3.000
2PF "H1'" "C1'" "C2'" 108.340 3.000
2PF NAI "C1'" "C2'" 109.470 3.000
2PF "C1'" NAI CAR 126.000 3.000
2PF "C1'" NAI CAJ 126.000 3.000
2PF CAR NAI CAJ 108.000 3.000
2PF NAI CAR HAR 126.000 3.000
2PF NAI CAR NAQ 108.000 3.000
2PF HAR CAR NAQ 126.000 3.000
2PF CAR NAQ CAP 108.000 3.000
2PF NAQ CAP CAJ 108.000 3.000
2PF NAQ CAP CAN 132.000 3.000
2PF CAJ CAP CAN 120.000 3.000
2PF CAP CAJ NAI 108.000 3.000
2PF CAP CAJ NAK 120.000 3.000
2PF NAI CAJ NAK 132.000 3.000
2PF CAP CAN NAO 120.000 3.000
2PF CAP CAN NAM 120.000 3.000
2PF NAO CAN NAM 120.000 3.000
2PF CAN NAO HNAA 120.000 3.000
2PF CAN NAO HNAO 120.000 3.000
2PF HNAA NAO HNAO 120.000 3.000
2PF CAN NAM CAL 120.000 3.000
2PF NAM CAL HAL 120.000 3.000
2PF NAM CAL NAK 120.000 3.000
2PF HAL CAL NAK 120.000 3.000
2PF CAL NAK CAJ 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
2PF CONST_1 OBQ CBP NBO CBM 180.000 0.000 0
2PF CONST_2 CBP NBO CBM NBL 0.000 0.000 0
2PF CONST_3 NBO CBM NBL CBK 0.000 0.000 0
2PF var_1 OBQ CBP CBR CBZ -60.000 20.000 1
2PF var_2 CBP CBR NBS CCB -90.000 20.000 1
2PF CONST_4 CBP CBR CBK NBJ -150.000 0.000 0
2PF CONST_5 CBR CBK NBL CBM -30.000 0.000 0
2PF var_3 CBP CBR CBZ CCA 60.000 20.000 1
2PF var_4 CBR CBZ CAB CAD 85.731 20.000 1
2PF CONST_6 CBZ CAB CAD CAF 180.000 0.000 0
2PF CONST_7 CAB CAD CAF CAE 0.000 0.000 0
2PF CONST_8 CAD CAF CAE CAC 0.000 0.000 0
2PF CONST_9 CAF CAE CAC CAA 0.000 0.000 0
2PF CONST_10 CAE CAC CAA FAA 180.000 0.000 0
2PF CONST_11 CAC CAA CAB CBZ 180.000 0.000 0
2PF var_5 CBR CBZ CCA CCB 30.000 20.000 3
2PF var_6 CBZ CCA CCB NBS -30.000 20.000 3
2PF var_7 CCA CCB OCC HOCC 57.902 20.000 1
2PF var_8 CCA CCB NBS CBU 120.000 20.000 1
2PF var_9 CCB NBS CBU CBW 30.000 20.000 1
2PF CONST_12 NBS CBU CBW CBX 180.000 0.000 0
2PF CONST_13 CBU CBW CBX CCE 0.000 0.000 0
2PF var_10 CBW CBX CBY HBY 90.153 20.000 1
2PF CONST_14 CBW CBX CCE CBV 0.000 0.000 0
2PF var_11 CBX CCE CCD HCD -91.182 20.000 1
2PF CONST_15 CBX CCE CBV CBT 0.000 0.000 0
2PF CONST_16 CCE CBV CBT NBJ 180.000 0.000 0
2PF CONST_17 CBV CBT CBU NBS 180.000 0.000 0
2PF var_12 CBV CBT NBJ CBI 0.000 20.000 1
2PF var_13 CBT NBJ CBK CBR 30.000 20.000 1
2PF var_14 CBT NBJ CBI CBG 93.931 20.000 1
2PF var_15 NBJ CBI CBG CBE -170.836 20.000 3
2PF var_16 CBI CBG OBH HOBH 58.927 20.000 1
2PF var_17 CBI CBG CBE CBC 177.059 20.000 3
2PF var_18 CBG CBE OBF HOBF 57.465 20.000 1
2PF var_19 CBG CBE CBC CBB -173.083 20.000 3
2PF var_20 CBE CBC OBD HOBD 58.415 20.000 1
2PF var_21 CBE CBC CBB OBA 173.150 20.000 3
2PF var_22 CBC CBB OBA PAX -172.698 20.000 1
2PF var_23 CBB OBA PAX OAW 72.475 20.000 1
2PF var_24 OBA PAX OAW PAA 68.585 20.000 1
2PF var_25 PAX OAW PAA "O5'" 79.744 20.000 1
2PF var_26 OAW PAA "O5'" "C5'" 83.569 20.000 1
2PF var_27 PAA "O5'" "C5'" "C4'" 145.133 20.000 1
2PF var_28 "O5'" "C5'" "C4'" "O4'" 179.602 20.000 3
2PF var_29 "C5'" "C4'" "C3'" "C2'" -90.000 20.000 3
2PF var_30 "C4'" "C3'" "O3'" "HO3'" -69.699 20.000 1
2PF var_31 "C4'" "C3'" "C2'" "O2'" -150.000 20.000 3
2PF var_32 "C3'" "C2'" "O2'" "HO2'" -74.888 20.000 1
2PF var_33 "C5'" "C4'" "O4'" "C1'" 120.000 20.000 1
2PF var_34 "C4'" "O4'" "C1'" NAI -150.000 20.000 1
2PF var_35 "O4'" "C1'" "C2'" "C3'" 60.000 20.000 3
2PF var_36 "O4'" "C1'" NAI CAR 82.967 20.000 1
2PF CONST_18 "C1'" NAI CAJ CAP 180.000 0.000 0
2PF CONST_19 "C1'" NAI CAR NAQ 180.000 0.000 0
2PF CONST_20 NAI CAR NAQ CAP 0.000 0.000 0
2PF CONST_21 CAR NAQ CAP CAN 180.000 0.000 0
2PF CONST_22 NAQ CAP CAJ NAI 0.000 0.000 0
2PF CONST_23 CAP CAJ NAK CAL 0.000 0.000 0
2PF CONST_24 NAQ CAP CAN NAM 180.000 0.000 0
2PF CONST_25 CAP CAN NAO HNAO -179.586 0.000 0
2PF CONST_26 CAP CAN NAM CAL 0.000 0.000 0
2PF CONST_27 CAN NAM CAL NAK 0.000 0.000 0
2PF CONST_28 NAM CAL NAK CAJ 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
2PF chir_01 "C1'" "C2'" "O4'" NAI negativ
2PF chir_02 "C2'" "C1'" "O2'" "C3'" positiv
2PF chir_03 "C3'" "C2'" "O3'" "C4'" positiv
2PF chir_04 "C4'" "C3'" "O4'" "C5'" positiv
2PF chir_05 CBC CBB OBD CBE negativ
2PF chir_06 CBE CBC OBF CBG negativ
2PF chir_07 CBG CBE OBH CBI negativ
2PF chir_08 CBR CBK CBP NBS negativ
2PF chir_09 NBS CBR CBU CCB negativ
2PF chir_10 CBZ CAB CBR CCA positiv
2PF chir_11 CCB NBS CCA OCC 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
2PF plan-1 CAA 0.020
2PF plan-1 FAA 0.020
2PF plan-1 CAB 0.020
2PF plan-1 CAC 0.020
2PF plan-1 CAD 0.020
2PF plan-1 CAE 0.020
2PF plan-1 CAF 0.020
2PF plan-1 CBZ 0.020
2PF plan-1 FAC 0.020
2PF plan-1 FAB 0.020
2PF plan-1 FAE 0.020
2PF plan-1 FAD 0.020
2PF plan-2 NAI 0.020
2PF plan-2 "C1'" 0.020
2PF plan-2 CAJ 0.020
2PF plan-2 CAR 0.020
2PF plan-2 NAQ 0.020
2PF plan-2 NAK 0.020
2PF plan-2 CAP 0.020
2PF plan-2 CAL 0.020
2PF plan-2 NAM 0.020
2PF plan-2 CAN 0.020
2PF plan-2 HAL 0.020
2PF plan-2 NAO 0.020
2PF plan-2 HAR 0.020
2PF plan-2 HNAA 0.020
2PF plan-2 HNAO 0.020
2PF plan-3 NAO 0.020
2PF plan-3 CAN 0.020
2PF plan-3 HNAO 0.020
2PF plan-3 HNAA 0.020
2PF plan-4 NBJ 0.020
2PF plan-4 CBI 0.020
2PF plan-4 CBK 0.020
2PF plan-4 CBT 0.020
2PF plan-5 CBK 0.020
2PF plan-5 NBJ 0.020
2PF plan-5 NBL 0.020
2PF plan-5 CBR 0.020
2PF plan-5 CBM 0.020
2PF plan-5 NBO 0.020
2PF plan-5 CBP 0.020
2PF plan-5 OBN 0.020
2PF plan-5 HNBO 0.020
2PF plan-5 OBQ 0.020
2PF plan-6 CBT 0.020
2PF plan-6 NBJ 0.020
2PF plan-6 CBU 0.020
2PF plan-6 CBV 0.020
2PF plan-6 CBW 0.020
2PF plan-6 CBX 0.020
2PF plan-6 CCE 0.020
2PF plan-6 NBS 0.020
2PF plan-6 HBV 0.020
2PF plan-6 HBW 0.020
2PF plan-6 CBY 0.020
2PF plan-6 CCD 0.020
# ------------------------------------------------------
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