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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
CCG CCG 'CALICHEAMICIN GAMMA-1 ' non-polymer 158 84 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CCG
#
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
CCG IBI I I 0.000 0.000 0.000 0.000
CCG CAV C CR6 0.000 -1.853 -0.083 -0.973
CCG CBA C CR6 0.000 -2.529 1.081 -1.260
CCG CBC C CH3 0.000 -1.936 2.411 -0.873
CCG HBC3 H H 0.000 -0.879 2.345 -0.890
CCG HBC2 H H 0.000 -2.254 3.152 -1.560
CCG HBC1 H H 0.000 -2.258 2.672 0.101
CCG CAW C CR6 0.000 -2.394 -1.314 -1.328
CCG OBQ O O2 0.000 -1.720 -2.458 -1.042
CCG CBJ C CH1 0.000 -2.057 -2.810 0.303
CCG HBJ H H 0.000 -1.907 -1.940 0.956
CCG CBK C CH1 0.000 -1.155 -3.956 0.768
CCG HBK H H 0.000 -0.103 -3.647 0.703
CCG OBR O OH1 0.000 -1.371 -5.100 -0.061
CCG HOBR H H 0.000 -1.152 -4.880 -0.976
CCG CBL C CH1 0.000 -1.500 -4.303 2.221
CCG HBL H H 0.000 -1.235 -3.461 2.875
CCG OBS O O2 0.000 -0.776 -5.469 2.621
CCG CBP C CH3 0.000 0.455 -5.015 3.187
CCG HBP3 H H 0.000 0.253 -4.395 4.021
CCG HBP2 H H 0.000 1.029 -5.849 3.499
CCG HBP1 H H 0.000 0.997 -4.466 2.462
CCG CBM C CH1 0.000 -3.006 -4.577 2.316
CCG HBM H H 0.000 -3.289 -4.715 3.369
CCG OBT O OH1 0.000 -3.326 -5.756 1.575
CCG HOBT H H 0.000 -4.276 -5.922 1.630
CCG CBN C CH1 0.000 -3.766 -3.383 1.732
CCG HBN H H 0.000 -3.500 -2.474 2.289
CCG CBO C CH3 0.000 -5.272 -3.631 1.854
CCG HBO3 H H 0.000 -5.517 -3.837 2.864
CCG HBO2 H H 0.000 -5.800 -2.770 1.533
CCG HBO1 H H 0.000 -5.545 -4.457 1.250
CCG OBU O O2 0.000 -3.422 -3.215 0.359
CCG CAX C CR6 0.000 -3.623 -1.379 -1.974
CCG OBF O O2 0.000 -4.150 -2.586 -2.318
CCG CBD C CH3 0.000 -5.071 -2.944 -1.286
CCG HBD3 H H 0.000 -5.900 -2.285 -1.308
CCG HBD2 H H 0.000 -5.405 -3.937 -1.440
CCG HBD1 H H 0.000 -4.591 -2.875 -0.344
CCG CAY C CR6 0.000 -4.318 -0.211 -2.261
CCG OBG O O2 0.000 -5.518 -0.269 -2.892
CCG CBE C CH3 0.000 -6.521 -0.234 -1.875
CCG HBE3 H H 0.000 -6.451 -1.106 -1.278
CCG HBE2 H H 0.000 -6.379 0.622 -1.267
CCG HBE1 H H 0.000 -7.479 -0.191 -2.325
CCG CAZ C CR6 0.000 -3.767 1.030 -1.909
CCG CBB C C 0.000 -4.493 2.275 -2.216
CCG OBH O O 0.000 -4.235 2.895 -3.229
CCG SAU S S2 0.000 -5.736 2.863 -1.114
CCG CAO C CH1 0.000 -6.308 4.315 -2.033
CCG HAO H H 0.000 -5.442 4.909 -2.358
CCG CAN C CH1 0.000 -7.207 5.169 -1.133
CCG HAN H H 0.000 -7.468 6.103 -1.651
CCG OAS O OH1 0.000 -6.523 5.470 0.085
CCG HOAS H H 0.000 -7.098 5.998 0.655
CCG CAP C CH1 0.000 -7.109 3.864 -3.256
CCG HAP H H 0.000 -7.474 4.747 -3.798
CCG CAQ C CH3 0.000 -6.208 3.038 -4.178
CCG HAQ3 H H 0.000 -6.734 2.798 -5.065
CCG HAQ2 H H 0.000 -5.342 3.598 -4.423
CCG HAQ1 H H 0.000 -5.921 2.145 -3.686
CCG OAT O O2 0.000 -8.218 3.070 -2.841
CCG CAL C CH1 0.000 -9.120 3.923 -2.138
CCG HAL H H 0.000 -9.349 4.802 -2.756
CCG CAM C CH2 0.000 -8.483 4.377 -0.823
CCG HAM2 H H 0.000 -8.233 3.505 -0.215
CCG HAM1 H H 0.000 -9.183 5.012 -0.276
CCG OAR O O2 0.000 -10.327 3.211 -1.861
CCG NAJ N NH1 0.000 -11.304 3.625 -2.868
CCG HNAJ H H 0.000 -11.209 4.390 -3.520
CCG CAD C CH1 0.000 -12.447 2.711 -2.748
CCG HAD H H 0.000 -13.148 2.889 -3.576
CCG CAC C CH1 0.000 -13.159 2.953 -1.413
CCG HAC H H 0.000 -14.074 2.347 -1.367
CCG OAI O OH1 0.000 -13.492 4.336 -1.289
CCG HOAI H H 0.000 -13.928 4.487 -0.440
CCG CAB C CH1 0.000 -12.216 2.548 -0.274
CCG HAB H H 0.000 -12.750 2.607 0.685
CCG OAH O O2 0.000 -11.090 3.427 -0.250
CCG CBV C CH1 0.000 -10.864 3.771 1.119
CCG HBV H H 0.000 -11.829 3.861 1.636
CCG OCF O O2 0.000 -10.086 2.752 1.742
CCG CBZ C CH2 0.000 -10.036 3.041 3.138
CCG HBZ1 H H 0.000 -9.565 2.207 3.662
CCG HBZ2 H H 0.000 -11.052 3.178 3.514
CCG CBY C CH1 0.000 -9.226 4.317 3.375
CCG HBY H H 0.000 -8.211 4.188 2.975
CCG NCE N NH1 0.000 -9.156 4.594 4.816
CCG HNCE H H 0.000 -9.806 5.148 5.356
CCG CCA C CH2 0.000 -7.958 3.910 5.320
CCG HCA1 H H 0.000 -7.087 4.231 4.745
CCG HCA2 H H 0.000 -8.084 2.830 5.214
CCG CCB C CH3 0.000 -7.754 4.258 6.796
CCG HCB3 H H 0.000 -6.890 3.765 7.163
CCG HCB2 H H 0.000 -7.631 5.306 6.902
CCG HCB1 H H 0.000 -8.599 3.947 7.356
CCG CBX C CH1 0.000 -9.916 5.486 2.662
CCG HBX H H 0.000 -9.285 6.383 2.728
CCG CBW C CH2 0.000 -10.123 5.108 1.190
CCG HBW2 H H 0.000 -9.154 5.015 0.695
CCG HBW1 H H 0.000 -10.712 5.880 0.692
CCG OCD O O2 0.000 -11.181 5.742 3.273
CCG CCC C CH3 0.000 -11.396 7.153 3.203
CCG HCC3 H H 0.000 -11.485 7.446 2.189
CCG HCC2 H H 0.000 -12.285 7.401 3.721
CCG HCC1 H H 0.000 -10.577 7.657 3.646
CCG CAE C CH1 0.000 -11.954 1.264 -2.796
CCG HAE H H 0.000 -12.809 0.583 -2.682
CCG CAF C CH3 0.000 -11.271 1.002 -4.140
CCG HAF3 H H 0.000 -10.928 0.001 -4.174
CCG HAF2 H H 0.000 -11.963 1.164 -4.926
CCG HAF1 H H 0.000 -10.449 1.660 -4.254
CCG OAK O O2 0.000 -11.023 1.036 -1.740
CCG CAA C CH1 0.000 -11.739 1.112 -0.508
CCG HAA H H 0.000 -12.608 0.441 -0.550
CCG OAG O O2 0.000 -10.884 0.714 0.564
CCG CCG C CH1 0.000 -9.918 -0.183 0.012
CCG HCG H H 0.000 -9.593 0.170 -0.977
CCG CCR C C 0.000 -10.496 -1.570 -0.094
CCG CCH C CSP 0.000 -8.744 -0.306 0.929
CCG CCI C CSP 0.000 -8.029 -0.953 1.633
CCG CCJ C C1 0.000 -7.199 -1.910 2.289
CCG HCJ H H 0.000 -6.286 -1.565 2.745
CCG CCK C C1 0.000 -7.492 -3.213 2.369
CCG HCK H H 0.000 -6.804 -3.861 2.885
CCG CCL C CSP 0.000 -8.672 -3.787 1.804
CCG CCM C CSP 0.000 -9.813 -4.050 1.544
CCG CCN C CT 0.000 -11.196 -3.642 1.184
CCG OCY O OH1 0.000 -12.101 -4.013 2.210
CCG HOCY H H 0.000 -11.847 -3.577 3.034
CCG CCO C CH2 0.000 -11.586 -4.270 -0.150
CCG HCO1 H H 0.000 -12.656 -4.121 -0.309
CCG HCO2 H H 0.000 -11.370 -5.340 -0.112
CCG CCP C C 0.000 -10.818 -3.641 -1.279
CCG OCZ O O 0.000 -10.615 -4.291 -2.284
CCG CCQ C C 0.000 -10.322 -2.319 -1.211
CCG NDC N NH1 0.000 -9.645 -1.777 -2.310
CCG HNDC H H 0.000 -8.689 -1.466 -2.211
CCG CCW C C 0.000 -10.269 -1.669 -3.500
CCG ODB O O2 0.000 -9.589 -1.242 -4.580
CCG CCX C CH3 0.000 -10.260 -1.126 -5.862
CCG HCX3 H H 0.000 -10.634 -2.074 -6.158
CCG HCX2 H H 0.000 -11.067 -0.441 -5.785
CCG HCX1 H H 0.000 -9.576 -0.777 -6.595
CCG ODA O O 0.000 -11.446 -1.957 -3.598
CCG CCS C C 0.000 -11.162 -2.129 1.038
CCG CCT C C1 0.000 -11.740 -1.341 1.948
CCG HCT H H 0.000 -12.594 -1.694 2.501
CCG CCU C CH2 0.000 -11.196 0.042 2.202
CCG HCU1 H H 0.000 -10.207 0.133 1.750
CCG HCU2 H H 0.000 -11.120 0.211 3.278
CCG SDD S S2 0.000 -12.312 1.274 1.473
CCG SDE S S2 0.000 -13.780 1.315 2.904
CCG SDF S S2 0.000 -13.147 2.916 4.015
CCG CCV C CH3 0.000 -14.021 4.258 3.161
CCG HCV3 H H 0.000 -13.786 4.244 2.125
CCG HCV2 H H 0.000 -15.071 4.141 3.278
CCG HCV1 H H 0.000 -13.733 5.197 3.567
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
CCG IBI n/a CAV START
CCG CAV IBI CAW .
CCG CBA CAV CBC .
CCG CBC CBA HBC1 .
CCG HBC3 CBC . .
CCG HBC2 CBC . .
CCG HBC1 CBC . .
CCG CAW CAV CAX .
CCG OBQ CAW CBJ .
CCG CBJ OBQ CBK .
CCG HBJ CBJ . .
CCG CBK CBJ CBL .
CCG HBK CBK . .
CCG OBR CBK HOBR .
CCG HOBR OBR . .
CCG CBL CBK CBM .
CCG HBL CBL . .
CCG OBS CBL CBP .
CCG CBP OBS HBP1 .
CCG HBP3 CBP . .
CCG HBP2 CBP . .
CCG HBP1 CBP . .
CCG CBM CBL CBN .
CCG HBM CBM . .
CCG OBT CBM HOBT .
CCG HOBT OBT . .
CCG CBN CBM OBU .
CCG HBN CBN . .
CCG CBO CBN HBO1 .
CCG HBO3 CBO . .
CCG HBO2 CBO . .
CCG HBO1 CBO . .
CCG OBU CBN . .
CCG CAX CAW CAY .
CCG OBF CAX CBD .
CCG CBD OBF HBD1 .
CCG HBD3 CBD . .
CCG HBD2 CBD . .
CCG HBD1 CBD . .
CCG CAY CAX CAZ .
CCG OBG CAY CBE .
CCG CBE OBG HBE1 .
CCG HBE3 CBE . .
CCG HBE2 CBE . .
CCG HBE1 CBE . .
CCG CAZ CAY CBB .
CCG CBB CAZ SAU .
CCG OBH CBB . .
CCG SAU CBB CAO .
CCG CAO SAU CAP .
CCG HAO CAO . .
CCG CAN CAO OAS .
CCG HAN CAN . .
CCG OAS CAN HOAS .
CCG HOAS OAS . .
CCG CAP CAO OAT .
CCG HAP CAP . .
CCG CAQ CAP HAQ1 .
CCG HAQ3 CAQ . .
CCG HAQ2 CAQ . .
CCG HAQ1 CAQ . .
CCG OAT CAP CAL .
CCG CAL OAT OAR .
CCG HAL CAL . .
CCG CAM CAL HAM1 .
CCG HAM2 CAM . .
CCG HAM1 CAM . .
CCG OAR CAL NAJ .
CCG NAJ OAR CAD .
CCG HNAJ NAJ . .
CCG CAD NAJ CAE .
CCG HAD CAD . .
CCG CAC CAD CAB .
CCG HAC CAC . .
CCG OAI CAC HOAI .
CCG HOAI OAI . .
CCG CAB CAC OAH .
CCG HAB CAB . .
CCG OAH CAB CBV .
CCG CBV OAH OCF .
CCG HBV CBV . .
CCG OCF CBV CBZ .
CCG CBZ OCF CBY .
CCG HBZ1 CBZ . .
CCG HBZ2 CBZ . .
CCG CBY CBZ CBX .
CCG HBY CBY . .
CCG NCE CBY CCA .
CCG HNCE NCE . .
CCG CCA NCE CCB .
CCG HCA1 CCA . .
CCG HCA2 CCA . .
CCG CCB CCA HCB1 .
CCG HCB3 CCB . .
CCG HCB2 CCB . .
CCG HCB1 CCB . .
CCG CBX CBY OCD .
CCG HBX CBX . .
CCG CBW CBX HBW1 .
CCG HBW2 CBW . .
CCG HBW1 CBW . .
CCG OCD CBX CCC .
CCG CCC OCD HCC1 .
CCG HCC3 CCC . .
CCG HCC2 CCC . .
CCG HCC1 CCC . .
CCG CAE CAD OAK .
CCG HAE CAE . .
CCG CAF CAE HAF1 .
CCG HAF3 CAF . .
CCG HAF2 CAF . .
CCG HAF1 CAF . .
CCG OAK CAE CAA .
CCG CAA OAK OAG .
CCG HAA CAA . .
CCG OAG CAA CCG .
CCG CCG OAG CCH .
CCG HCG CCG . .
CCG CCR CCG . .
CCG CCH CCG CCI .
CCG CCI CCH CCJ .
CCG CCJ CCI CCK .
CCG HCJ CCJ . .
CCG CCK CCJ CCL .
CCG HCK CCK . .
CCG CCL CCK CCM .
CCG CCM CCL CCN .
CCG CCN CCM CCS .
CCG OCY CCN HOCY .
CCG HOCY OCY . .
CCG CCO CCN CCP .
CCG HCO1 CCO . .
CCG HCO2 CCO . .
CCG CCP CCO CCQ .
CCG OCZ CCP . .
CCG CCQ CCP NDC .
CCG NDC CCQ CCW .
CCG HNDC NDC . .
CCG CCW NDC ODA .
CCG ODB CCW CCX .
CCG CCX ODB HCX1 .
CCG HCX3 CCX . .
CCG HCX2 CCX . .
CCG HCX1 CCX . .
CCG ODA CCW . .
CCG CCS CCN CCT .
CCG CCT CCS CCU .
CCG HCT CCT . .
CCG CCU CCT SDD .
CCG HCU1 CCU . .
CCG HCU2 CCU . .
CCG SDD CCU SDE .
CCG SDE SDD SDF .
CCG SDF SDE CCV .
CCG CCV SDF HCV1 .
CCG HCV3 CCV . .
CCG HCV2 CCV . .
CCG HCV1 CCV . END
CCG CAN CAM . ADD
CCG CCS CCR . ADD
CCG CCR CCQ . ADD
CCG CAA CAB . ADD
CCG CBV CBW . ADD
CCG CAZ CBA . ADD
CCG CBJ OBU . 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
CCG OCD CBX single 1.426 0.020
CCG CCC OCD single 1.426 0.020
CCG CBC CBA single 1.506 0.020
CCG HBC1 CBC single 1.059 0.020
CCG HBC2 CBC single 1.059 0.020
CCG HBC3 CBC single 1.059 0.020
CCG CAN CAM single 1.524 0.020
CCG OAS CAN single 1.432 0.020
CCG CAN CAO single 1.524 0.020
CCG HAN CAN single 1.099 0.020
CCG CCV SDF single 1.762 0.020
CCG HCV1 CCV single 1.059 0.020
CCG HCV2 CCV single 1.059 0.020
CCG HCV3 CCV single 1.059 0.020
CCG SDF SDE single 2.000 0.020
CCG SDE SDD single 2.000 0.020
CCG SDD CCU single 1.762 0.020
CCG CCU CCT single 1.510 0.020
CCG HCU1 CCU single 1.092 0.020
CCG HCU2 CCU single 1.092 0.020
CCG CCT CCS double 1.340 0.020
CCG HCT CCT single 1.077 0.020
CCG CCS CCR single 1.460 0.020
CCG CCS CCN single 1.507 0.020
CCG CCR CCQ double 1.330 0.020
CCG CCR CCG single 1.500 0.020
CCG NDC CCQ single 1.330 0.020
CCG CCQ CCP single 1.460 0.020
CCG CCW NDC single 1.330 0.020
CCG HNDC NDC single 1.010 0.020
CCG ODA CCW double 1.220 0.020
CCG ODB CCW single 1.454 0.020
CCG CCX ODB single 1.426 0.020
CCG HCX1 CCX single 1.059 0.020
CCG HCX2 CCX single 1.059 0.020
CCG HCX3 CCX single 1.059 0.020
CCG OCZ CCP double 1.220 0.020
CCG CCP CCO single 1.510 0.020
CCG CCO CCN single 1.524 0.020
CCG HCO1 CCO single 1.092 0.020
CCG HCO2 CCO single 1.092 0.020
CCG OCY CCN single 1.432 0.020
CCG CCN CCM single 1.470 0.020
CCG HOCY OCY single 0.967 0.020
CCG CCM CCL triple 1.180 0.020
CCG CCL CCK single 1.255 0.020
CCG CCK CCJ double 1.330 0.020
CCG HCK CCK single 1.077 0.020
CCG CCJ CCI single 1.255 0.020
CCG HCJ CCJ single 1.077 0.020
CCG CCI CCH triple 1.180 0.020
CCG CCH CCG single 1.470 0.020
CCG CCG OAG single 1.426 0.020
CCG HCG CCG single 1.099 0.020
CCG OAG CAA single 1.426 0.020
CCG CAA CAB single 1.524 0.020
CCG CAA OAK single 1.426 0.020
CCG HAA CAA single 1.099 0.020
CCG CAB CAC single 1.524 0.020
CCG OAH CAB single 1.426 0.020
CCG HAB CAB single 1.099 0.020
CCG OAI CAC single 1.432 0.020
CCG CAC CAD single 1.524 0.020
CCG HAC CAC single 1.099 0.020
CCG HOAI OAI single 0.967 0.020
CCG CBV OAH single 1.426 0.020
CCG CBV CBW single 1.524 0.020
CCG OCF CBV single 1.426 0.020
CCG HBV CBV single 1.099 0.020
CCG CBW CBX single 1.524 0.020
CCG HBW1 CBW single 1.092 0.020
CCG HBW2 CBW single 1.092 0.020
CCG CBX CBY single 1.524 0.020
CCG HBX CBX single 1.099 0.020
CCG HCC1 CCC single 1.059 0.020
CCG HCC2 CCC single 1.059 0.020
CCG HCC3 CCC single 1.059 0.020
CCG CBZ OCF single 1.426 0.020
CCG CBY CBZ single 1.524 0.020
CCG HBZ1 CBZ single 1.092 0.020
CCG HBZ2 CBZ single 1.092 0.020
CCG NCE CBY single 1.450 0.020
CCG HBY CBY single 1.099 0.020
CCG CCA NCE single 1.450 0.020
CCG HNCE NCE single 1.010 0.020
CCG CCB CCA single 1.513 0.020
CCG HCA1 CCA single 1.092 0.020
CCG HCA2 CCA single 1.092 0.020
CCG HCB1 CCB single 1.059 0.020
CCG HCB2 CCB single 1.059 0.020
CCG HCB3 CCB single 1.059 0.020
CCG OAK CAE single 1.426 0.020
CCG CAF CAE single 1.524 0.020
CCG CAE CAD single 1.524 0.020
CCG HAE CAE single 1.099 0.020
CCG HAF1 CAF single 1.059 0.020
CCG HAF2 CAF single 1.059 0.020
CCG HAF3 CAF single 1.059 0.020
CCG CAD NAJ single 1.450 0.020
CCG HAD CAD single 1.099 0.020
CCG NAJ OAR single 1.335 0.020
CCG HNAJ NAJ single 1.010 0.020
CCG OAR CAL single 1.426 0.020
CCG CAM CAL single 1.524 0.020
CCG CAL OAT single 1.426 0.020
CCG HAL CAL single 1.099 0.020
CCG HAM1 CAM single 1.092 0.020
CCG HAM2 CAM single 1.092 0.020
CCG HOAS OAS single 0.967 0.020
CCG OAT CAP single 1.426 0.020
CCG CAQ CAP single 1.524 0.020
CCG CAP CAO single 1.524 0.020
CCG HAP CAP single 1.099 0.020
CCG HAQ1 CAQ single 1.059 0.020
CCG HAQ2 CAQ single 1.059 0.020
CCG HAQ3 CAQ single 1.059 0.020
CCG CAO SAU single 1.765 0.020
CCG HAO CAO single 1.099 0.020
CCG SAU CBB single 1.665 0.020
CCG OBH CBB double 1.220 0.020
CCG CBB CAZ single 1.500 0.020
CCG CAZ CBA double 1.487 0.020
CCG CAZ CAY single 1.487 0.020
CCG CBA CAV single 1.487 0.020
CCG CAV IBI single 2.090 0.020
CCG CAW CAV double 1.487 0.020
CCG OBG CAY single 1.370 0.020
CCG CAY CAX double 1.487 0.020
CCG CBE OBG single 1.426 0.020
CCG HBE1 CBE single 1.059 0.020
CCG HBE2 CBE single 1.059 0.020
CCG HBE3 CBE single 1.059 0.020
CCG OBF CAX single 1.370 0.020
CCG CAX CAW single 1.487 0.020
CCG CBD OBF single 1.426 0.020
CCG HBD1 CBD single 1.059 0.020
CCG HBD2 CBD single 1.059 0.020
CCG HBD3 CBD single 1.059 0.020
CCG OBQ CAW single 1.370 0.020
CCG CBJ OBQ single 1.426 0.020
CCG CBJ OBU single 1.426 0.020
CCG CBK CBJ single 1.524 0.020
CCG HBJ CBJ single 1.099 0.020
CCG OBU CBN single 1.426 0.020
CCG CBO CBN single 1.524 0.020
CCG CBN CBM single 1.524 0.020
CCG HBN CBN single 1.099 0.020
CCG HBO1 CBO single 1.059 0.020
CCG HBO2 CBO single 1.059 0.020
CCG HBO3 CBO single 1.059 0.020
CCG OBT CBM single 1.432 0.020
CCG CBM CBL single 1.524 0.020
CCG HBM CBM single 1.099 0.020
CCG HOBT OBT single 0.967 0.020
CCG OBS CBL single 1.426 0.020
CCG CBL CBK single 1.524 0.020
CCG HBL CBL single 1.099 0.020
CCG CBP OBS single 1.426 0.020
CCG HBP1 CBP single 1.059 0.020
CCG HBP2 CBP single 1.059 0.020
CCG HBP3 CBP single 1.059 0.020
CCG OBR CBK single 1.432 0.020
CCG HBK CBK single 1.099 0.020
CCG HOBR OBR single 0.967 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
CCG IBI CAV CBA 120.000 3.000
CCG IBI CAV CAW 120.000 3.000
CCG CBA CAV CAW 120.000 3.000
CCG CAV CBA CBC 120.000 3.000
CCG CAV CBA CAZ 120.000 3.000
CCG CBC CBA CAZ 120.000 3.000
CCG CBA CBC HBC3 109.470 3.000
CCG CBA CBC HBC2 109.470 3.000
CCG CBA CBC HBC1 109.470 3.000
CCG HBC3 CBC HBC2 109.470 3.000
CCG HBC3 CBC HBC1 109.470 3.000
CCG HBC2 CBC HBC1 109.470 3.000
CCG CAV CAW OBQ 120.000 3.000
CCG CAV CAW CAX 120.000 3.000
CCG OBQ CAW CAX 120.000 3.000
CCG CAW OBQ CBJ 120.000 3.000
CCG OBQ CBJ HBJ 109.470 3.000
CCG OBQ CBJ CBK 109.470 3.000
CCG OBQ CBJ OBU 109.470 3.000
CCG HBJ CBJ CBK 108.340 3.000
CCG HBJ CBJ OBU 109.470 3.000
CCG CBK CBJ OBU 109.470 3.000
CCG CBJ CBK HBK 108.340 3.000
CCG CBJ CBK OBR 109.470 3.000
CCG CBJ CBK CBL 111.000 3.000
CCG HBK CBK OBR 109.470 3.000
CCG HBK CBK CBL 108.340 3.000
CCG OBR CBK CBL 109.470 3.000
CCG CBK OBR HOBR 109.470 3.000
CCG CBK CBL HBL 108.340 3.000
CCG CBK CBL OBS 109.470 3.000
CCG CBK CBL CBM 111.000 3.000
CCG HBL CBL OBS 109.470 3.000
CCG HBL CBL CBM 108.340 3.000
CCG OBS CBL CBM 109.470 3.000
CCG CBL OBS CBP 111.800 3.000
CCG OBS CBP HBP3 109.470 3.000
CCG OBS CBP HBP2 109.470 3.000
CCG OBS CBP HBP1 109.470 3.000
CCG HBP3 CBP HBP2 109.470 3.000
CCG HBP3 CBP HBP1 109.470 3.000
CCG HBP2 CBP HBP1 109.470 3.000
CCG CBL CBM HBM 108.340 3.000
CCG CBL CBM OBT 109.470 3.000
CCG CBL CBM CBN 111.000 3.000
CCG HBM CBM OBT 109.470 3.000
CCG HBM CBM CBN 108.340 3.000
CCG OBT CBM CBN 109.470 3.000
CCG CBM OBT HOBT 109.470 3.000
CCG CBM CBN HBN 108.340 3.000
CCG CBM CBN CBO 111.000 3.000
CCG CBM CBN OBU 109.470 3.000
CCG HBN CBN CBO 108.340 3.000
CCG HBN CBN OBU 109.470 3.000
CCG CBO CBN OBU 109.470 3.000
CCG CBN CBO HBO3 109.470 3.000
CCG CBN CBO HBO2 109.470 3.000
CCG CBN CBO HBO1 109.470 3.000
CCG HBO3 CBO HBO2 109.470 3.000
CCG HBO3 CBO HBO1 109.470 3.000
CCG HBO2 CBO HBO1 109.470 3.000
CCG CBN OBU CBJ 111.800 3.000
CCG CAW CAX OBF 120.000 3.000
CCG CAW CAX CAY 120.000 3.000
CCG OBF CAX CAY 120.000 3.000
CCG CAX OBF CBD 120.000 3.000
CCG OBF CBD HBD3 109.470 3.000
CCG OBF CBD HBD2 109.470 3.000
CCG OBF CBD HBD1 109.470 3.000
CCG HBD3 CBD HBD2 109.470 3.000
CCG HBD3 CBD HBD1 109.470 3.000
CCG HBD2 CBD HBD1 109.470 3.000
CCG CAX CAY OBG 120.000 3.000
CCG CAX CAY CAZ 120.000 3.000
CCG OBG CAY CAZ 120.000 3.000
CCG CAY OBG CBE 120.000 3.000
CCG OBG CBE HBE3 109.470 3.000
CCG OBG CBE HBE2 109.470 3.000
CCG OBG CBE HBE1 109.470 3.000
CCG HBE3 CBE HBE2 109.470 3.000
CCG HBE3 CBE HBE1 109.470 3.000
CCG HBE2 CBE HBE1 109.470 3.000
CCG CAY CAZ CBB 120.000 3.000
CCG CAY CAZ CBA 120.000 3.000
CCG CBB CAZ CBA 120.000 3.000
CCG CAZ CBB OBH 120.500 3.000
CCG CAZ CBB SAU 120.000 3.000
CCG OBH CBB SAU 120.000 3.000
CCG CBB SAU CAO 99.984 3.000
CCG SAU CAO HAO 109.500 3.000
CCG SAU CAO CAN 109.500 3.000
CCG SAU CAO CAP 109.500 3.000
CCG HAO CAO CAN 108.340 3.000
CCG HAO CAO CAP 108.340 3.000
CCG CAN CAO CAP 111.000 3.000
CCG CAO CAN HAN 108.340 3.000
CCG CAO CAN OAS 109.470 3.000
CCG CAO CAN CAM 111.000 3.000
CCG HAN CAN OAS 109.470 3.000
CCG HAN CAN CAM 108.340 3.000
CCG OAS CAN CAM 109.470 3.000
CCG CAN OAS HOAS 109.470 3.000
CCG CAO CAP HAP 108.340 3.000
CCG CAO CAP CAQ 111.000 3.000
CCG CAO CAP OAT 109.470 3.000
CCG HAP CAP CAQ 108.340 3.000
CCG HAP CAP OAT 109.470 3.000
CCG CAQ CAP OAT 109.470 3.000
CCG CAP CAQ HAQ3 109.470 3.000
CCG CAP CAQ HAQ2 109.470 3.000
CCG CAP CAQ HAQ1 109.470 3.000
CCG HAQ3 CAQ HAQ2 109.470 3.000
CCG HAQ3 CAQ HAQ1 109.470 3.000
CCG HAQ2 CAQ HAQ1 109.470 3.000
CCG CAP OAT CAL 111.800 3.000
CCG OAT CAL HAL 109.470 3.000
CCG OAT CAL CAM 109.470 3.000
CCG OAT CAL OAR 109.470 3.000
CCG HAL CAL CAM 108.340 3.000
CCG HAL CAL OAR 109.470 3.000
CCG CAM CAL OAR 109.470 3.000
CCG CAL CAM HAM2 109.470 3.000
CCG CAL CAM HAM1 109.470 3.000
CCG CAL CAM CAN 111.000 3.000
CCG HAM2 CAM HAM1 107.900 3.000
CCG HAM2 CAM CAN 109.470 3.000
CCG HAM1 CAM CAN 109.470 3.000
CCG CAL OAR NAJ 120.000 3.000
CCG OAR NAJ HNAJ 120.000 3.000
CCG OAR NAJ CAD 120.000 3.000
CCG HNAJ NAJ CAD 118.500 3.000
CCG NAJ CAD HAD 108.550 3.000
CCG NAJ CAD CAC 110.000 3.000
CCG NAJ CAD CAE 110.000 3.000
CCG HAD CAD CAC 108.340 3.000
CCG HAD CAD CAE 108.340 3.000
CCG CAC CAD CAE 111.000 3.000
CCG CAD CAC HAC 108.340 3.000
CCG CAD CAC OAI 109.470 3.000
CCG CAD CAC CAB 111.000 3.000
CCG HAC CAC OAI 109.470 3.000
CCG HAC CAC CAB 108.340 3.000
CCG OAI CAC CAB 109.470 3.000
CCG CAC OAI HOAI 109.470 3.000
CCG CAC CAB HAB 108.340 3.000
CCG CAC CAB OAH 109.470 3.000
CCG CAC CAB CAA 111.000 3.000
CCG HAB CAB OAH 109.470 3.000
CCG HAB CAB CAA 108.340 3.000
CCG OAH CAB CAA 109.470 3.000
CCG CAB OAH CBV 111.800 3.000
CCG OAH CBV HBV 109.470 3.000
CCG OAH CBV OCF 109.470 3.000
CCG OAH CBV CBW 109.470 3.000
CCG HBV CBV OCF 109.470 3.000
CCG HBV CBV CBW 108.340 3.000
CCG OCF CBV CBW 109.470 3.000
CCG CBV OCF CBZ 111.800 3.000
CCG OCF CBZ HBZ1 109.470 3.000
CCG OCF CBZ HBZ2 109.470 3.000
CCG OCF CBZ CBY 109.470 3.000
CCG HBZ1 CBZ HBZ2 107.900 3.000
CCG HBZ1 CBZ CBY 109.470 3.000
CCG HBZ2 CBZ CBY 109.470 3.000
CCG CBZ CBY HBY 108.340 3.000
CCG CBZ CBY NCE 110.000 3.000
CCG CBZ CBY CBX 111.000 3.000
CCG HBY CBY NCE 108.550 3.000
CCG HBY CBY CBX 108.340 3.000
CCG NCE CBY CBX 110.000 3.000
CCG CBY NCE HNCE 118.500 3.000
CCG CBY NCE CCA 120.000 3.000
CCG HNCE NCE CCA 118.500 3.000
CCG NCE CCA HCA1 109.470 3.000
CCG NCE CCA HCA2 109.470 3.000
CCG NCE CCA CCB 112.000 3.000
CCG HCA1 CCA HCA2 107.900 3.000
CCG HCA1 CCA CCB 109.470 3.000
CCG HCA2 CCA CCB 109.470 3.000
CCG CCA CCB HCB3 109.470 3.000
CCG CCA CCB HCB2 109.470 3.000
CCG CCA CCB HCB1 109.470 3.000
CCG HCB3 CCB HCB2 109.470 3.000
CCG HCB3 CCB HCB1 109.470 3.000
CCG HCB2 CCB HCB1 109.470 3.000
CCG CBY CBX HBX 108.340 3.000
CCG CBY CBX CBW 111.000 3.000
CCG CBY CBX OCD 109.470 3.000
CCG HBX CBX CBW 108.340 3.000
CCG HBX CBX OCD 109.470 3.000
CCG CBW CBX OCD 109.470 3.000
CCG CBX CBW HBW2 109.470 3.000
CCG CBX CBW HBW1 109.470 3.000
CCG CBX CBW CBV 111.000 3.000
CCG HBW2 CBW HBW1 107.900 3.000
CCG HBW2 CBW CBV 109.470 3.000
CCG HBW1 CBW CBV 109.470 3.000
CCG CBX OCD CCC 111.800 3.000
CCG OCD CCC HCC3 109.470 3.000
CCG OCD CCC HCC2 109.470 3.000
CCG OCD CCC HCC1 109.470 3.000
CCG HCC3 CCC HCC2 109.470 3.000
CCG HCC3 CCC HCC1 109.470 3.000
CCG HCC2 CCC HCC1 109.470 3.000
CCG CAD CAE HAE 108.340 3.000
CCG CAD CAE CAF 111.000 3.000
CCG CAD CAE OAK 109.470 3.000
CCG HAE CAE CAF 108.340 3.000
CCG HAE CAE OAK 109.470 3.000
CCG CAF CAE OAK 109.470 3.000
CCG CAE CAF HAF3 109.470 3.000
CCG CAE CAF HAF2 109.470 3.000
CCG CAE CAF HAF1 109.470 3.000
CCG HAF3 CAF HAF2 109.470 3.000
CCG HAF3 CAF HAF1 109.470 3.000
CCG HAF2 CAF HAF1 109.470 3.000
CCG CAE OAK CAA 111.800 3.000
CCG OAK CAA HAA 109.470 3.000
CCG OAK CAA OAG 109.470 3.000
CCG OAK CAA CAB 109.470 3.000
CCG HAA CAA OAG 109.470 3.000
CCG HAA CAA CAB 108.340 3.000
CCG OAG CAA CAB 109.470 3.000
CCG CAA OAG CCG 111.800 3.000
CCG OAG CCG HCG 109.470 3.000
CCG OAG CCG CCR 109.470 3.000
CCG OAG CCG CCH 109.500 3.000
CCG HCG CCG CCR 108.810 3.000
CCG HCG CCG CCH 109.500 3.000
CCG CCR CCG CCH 109.500 3.000
CCG CCG CCR CCS 120.000 3.000
CCG CCG CCR CCQ 120.000 3.000
CCG CCS CCR CCQ 120.000 3.000
CCG CCG CCH CCI 180.000 3.000
CCG CCH CCI CCJ 180.000 3.000
CCG CCI CCJ HCJ 120.000 3.000
CCG CCI CCJ CCK 120.000 3.000
CCG HCJ CCJ CCK 120.000 3.000
CCG CCJ CCK HCK 120.000 3.000
CCG CCJ CCK CCL 120.000 3.000
CCG HCK CCK CCL 120.000 3.000
CCG CCK CCL CCM 180.000 3.000
CCG CCL CCM CCN 180.000 3.000
CCG CCM CCN CCO 109.500 3.000
CCG CCM CCN OCY 109.500 3.000
CCG CCM CCN CCS 109.500 3.000
CCG CCO CCN OCY 109.470 3.000
CCG CCO CCN CCS 109.470 3.000
CCG OCY CCN CCS 109.470 3.000
CCG CCN CCO HCO1 109.470 3.000
CCG CCN CCO HCO2 109.470 3.000
CCG CCN CCO CCP 109.470 3.000
CCG HCO1 CCO HCO2 107.900 3.000
CCG HCO1 CCO CCP 109.470 3.000
CCG HCO2 CCO CCP 109.470 3.000
CCG CCO CCP OCZ 120.500 3.000
CCG CCO CCP CCQ 120.000 3.000
CCG OCZ CCP CCQ 120.500 3.000
CCG CCP CCQ NDC 120.000 3.000
CCG CCP CCQ CCR 120.000 3.000
CCG NDC CCQ CCR 120.000 3.000
CCG CCQ NDC HNDC 120.000 3.000
CCG CCQ NDC CCW 120.000 3.000
CCG HNDC NDC CCW 120.000 3.000
CCG NDC CCW ODB 118.000 3.000
CCG NDC CCW ODA 123.000 3.000
CCG ODB CCW ODA 119.000 3.000
CCG CCW ODB CCX 120.000 3.000
CCG ODB CCX HCX3 109.470 3.000
CCG ODB CCX HCX2 109.470 3.000
CCG ODB CCX HCX1 109.470 3.000
CCG HCX3 CCX HCX2 109.470 3.000
CCG HCX3 CCX HCX1 109.470 3.000
CCG HCX2 CCX HCX1 109.470 3.000
CCG CCN OCY HOCY 109.470 3.000
CCG CCN CCS CCT 120.000 3.000
CCG CCN CCS CCR 120.000 3.000
CCG CCT CCS CCR 120.000 3.000
CCG CCS CCT HCT 120.000 3.000
CCG CCS CCT CCU 120.500 3.000
CCG HCT CCT CCU 120.000 3.000
CCG CCT CCU HCU1 109.470 3.000
CCG CCT CCU HCU2 109.470 3.000
CCG CCT CCU SDD 109.500 3.000
CCG HCU1 CCU HCU2 107.900 3.000
CCG HCU1 CCU SDD 109.500 3.000
CCG HCU2 CCU SDD 109.500 3.000
CCG CCU SDD SDE 99.978 3.000
CCG SDD SDE SDF 99.999 3.000
CCG SDE SDF CCV 99.989 3.000
CCG SDF CCV HCV3 109.500 3.000
CCG SDF CCV HCV2 109.500 3.000
CCG SDF CCV HCV1 109.500 3.000
CCG HCV3 CCV HCV2 109.470 3.000
CCG HCV3 CCV HCV1 109.470 3.000
CCG HCV2 CCV HCV1 109.470 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
CCG CONST_1 IBI CAV CBA CBC 0.000 0.000 0
CCG var_1 CAV CBA CBC HBC1 -89.955 20.000 1
CCG CONST_2 IBI CAV CAW CAX 180.000 0.000 0
CCG var_2 CAV CAW OBQ CBJ 84.894 20.000 1
CCG var_3 CAW OBQ CBJ CBK -170.657 20.000 1
CCG var_4 OBQ CBJ OBU CBN 180.000 20.000 1
CCG var_5 OBQ CBJ CBK CBL 180.000 20.000 3
CCG var_6 CBJ CBK OBR HOBR 60.536 20.000 1
CCG var_7 CBJ CBK CBL CBM 60.000 20.000 3
CCG var_8 CBK CBL OBS CBP 90.840 20.000 1
CCG var_9 CBL OBS CBP HBP1 -59.955 20.000 1
CCG var_10 CBK CBL CBM CBN -60.000 20.000 3
CCG var_11 CBL CBM OBT HOBT -179.524 20.000 1
CCG var_12 CBL CBM CBN OBU 60.000 20.000 3
CCG var_13 CBM CBN CBO HBO1 -65.133 20.000 3
CCG var_14 CBM CBN OBU CBJ -60.000 20.000 1
CCG CONST_3 CAV CAW CAX CAY 0.000 0.000 0
CCG var_15 CAW CAX OBF CBD 97.017 20.000 1
CCG var_16 CAX OBF CBD HBD1 -52.150 20.000 1
CCG CONST_4 CAW CAX CAY CAZ 0.000 0.000 0
CCG var_17 CAX CAY OBG CBE 95.501 20.000 1
CCG var_18 CAY OBG CBE HBE1 175.042 20.000 1
CCG CONST_5 CAX CAY CAZ CBB 180.000 0.000 0
CCG CONST_6 CAY CAZ CBA CAV 0.000 0.000 0
CCG var_19 CAY CAZ CBB SAU 84.251 20.000 1
CCG var_20 CAZ CBB SAU CAO -177.140 20.000 1
CCG var_21 CBB SAU CAO CAP 72.009 20.000 1
CCG var_22 SAU CAO CAN OAS 60.000 20.000 3
CCG var_23 CAO CAN CAM CAL -60.000 20.000 3
CCG var_24 CAO CAN OAS HOAS -179.202 20.000 1
CCG var_25 SAU CAO CAP OAT 60.000 20.000 3
CCG var_26 CAO CAP CAQ HAQ1 65.009 20.000 3
CCG var_27 CAO CAP OAT CAL 60.000 20.000 1
CCG var_28 CAP OAT CAL OAR 180.000 20.000 1
CCG var_29 OAT CAL CAM CAN 60.000 20.000 3
CCG var_30 OAT CAL OAR NAJ -99.918 20.000 1
CCG var_31 CAL OAR NAJ CAD 169.227 20.000 1
CCG var_32 OAR NAJ CAD CAE -51.850 20.000 3
CCG var_33 NAJ CAD CAC CAB -60.000 20.000 3
CCG var_34 CAD CAC OAI HOAI -179.176 20.000 1
CCG var_35 CAD CAC CAB OAH 60.000 20.000 3
CCG var_36 CAC CAB OAH CBV 135.915 20.000 1
CCG var_37 CAB OAH CBV OCF 83.761 20.000 1
CCG var_38 OAH CBV CBW CBX 180.000 20.000 3
CCG var_39 OAH CBV OCF CBZ 180.000 20.000 1
CCG var_40 CBV OCF CBZ CBY -60.000 20.000 1
CCG var_41 OCF CBZ CBY CBX 60.000 20.000 3
CCG var_42 CBZ CBY NCE CCA 90.021 20.000 3
CCG var_43 CBY NCE CCA CCB 175.034 20.000 3
CCG var_44 NCE CCA CCB HCB1 59.975 20.000 3
CCG var_45 CBZ CBY CBX OCD 60.000 20.000 3
CCG var_46 CBY CBX CBW CBV 60.000 20.000 3
CCG var_47 CBY CBX OCD CCC 145.849 20.000 1
CCG var_48 CBX OCD CCC HCC1 -55.053 20.000 1
CCG var_49 NAJ CAD CAE OAK 60.000 20.000 3
CCG var_50 CAD CAE CAF HAF1 59.931 20.000 3
CCG var_51 CAD CAE OAK CAA 60.000 20.000 1
CCG var_52 CAE OAK CAA OAG 180.000 20.000 1
CCG var_53 OAK CAA CAB CAC 60.000 20.000 3
CCG var_54 OAK CAA OAG CCG -27.276 20.000 1
CCG var_55 CAA OAG CCG CCH 161.956 20.000 1
CCG var_56 OAG CCG CCR CCS -48.568 20.000 3
CCG var_57 CCG CCR CCQ CCP 180.000 20.000 1
CCG var_58 OAG CCG CCH CCI 118.381 20.000 1
CCG var_59 CCG CCH CCI CCJ 39.707 20.000 1
CCG var_60 CCH CCI CCJ CCK -42.565 20.000 1
CCG CONST_7 CCI CCJ CCK CCL 0.011 0.000 0
CCG var_61 CCJ CCK CCL CCM -60.240 20.000 1
CCG var_62 CCK CCL CCM CCN 49.580 20.000 1
CCG var_63 CCL CCM CCN CCS 2.258 20.000 1
CCG var_64 CCM CCN CCO CCP -60.000 20.000 1
CCG var_65 CCN CCO CCP CCQ -30.000 20.000 3
CCG var_66 CCO CCP CCQ NDC 180.000 20.000 1
CCG CONST_8 CCP CCQ NDC CCW 0.000 0.000 0
CCG CONST_9 CCQ NDC CCW ODA 0.000 0.000 0
CCG var_67 NDC CCW ODB CCX 179.972 20.000 1
CCG var_68 CCW ODB CCX HCX1 -179.999 20.000 1
CCG var_69 CCM CCN OCY HOCY 60.001 20.000 1
CCG var_70 CCM CCN CCS CCT -120.000 20.000 1
CCG var_71 CCN CCS CCR CCG -150.000 20.000 1
CCG CONST_10 CCN CCS CCT CCU 150.725 0.000 0
CCG var_72 CCS CCT CCU SDD 106.041 20.000 1
CCG var_73 CCT CCU SDD SDE 78.857 20.000 1
CCG var_74 CCU SDD SDE SDF 95.454 20.000 1
CCG var_75 SDD SDE SDF CCV 90.065 20.000 1
CCG var_76 SDE SDF CCV HCV1 -174.999 20.000 1
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
CCG chir_01 CAN CAM OAS CAO negativ
CCG chir_02 CCN CCS CCO OCY positiv
CCG chir_03 CCG CCR CCH OAG positiv
CCG chir_04 CAA OAG CAB OAK negativ
CCG chir_05 CAB CAA CAC OAH positiv
CCG chir_06 CAC CAB OAI CAD negativ
CCG chir_07 CBV OAH CBW OCF positiv
CCG chir_08 CBX OCD CBW CBY positiv
CCG chir_09 CBY CBX CBZ NCE positiv
CCG chir_10 CAE OAK CAF CAD positiv
CCG chir_11 CAD CAC CAE NAJ positiv
CCG chir_12 CAL OAR CAM OAT negativ
CCG chir_13 CAP OAT CAQ CAO positiv
CCG chir_14 CAO CAN CAP SAU positiv
CCG chir_15 CBJ OBQ OBU CBK negativ
CCG chir_16 CBN OBU CBO CBM negativ
CCG chir_17 CBM CBN OBT CBL negativ
CCG chir_18 CBL CBM OBS CBK negativ
CCG chir_19 CBK CBJ CBL OBR 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
CCG plan-1 CCT 0.020
CCG plan-1 CCU 0.020
CCG plan-1 CCS 0.020
CCG plan-1 HCT 0.020
CCG plan-1 CCR 0.020
CCG plan-1 CCN 0.020
CCG plan-2 CCR 0.020
CCG plan-2 CCS 0.020
CCG plan-2 CCQ 0.020
CCG plan-2 CCG 0.020
CCG plan-3 CCQ 0.020
CCG plan-3 CCR 0.020
CCG plan-3 NDC 0.020
CCG plan-3 CCP 0.020
CCG plan-3 HNDC 0.020
CCG plan-4 NDC 0.020
CCG plan-4 CCQ 0.020
CCG plan-4 CCW 0.020
CCG plan-4 HNDC 0.020
CCG plan-5 CCW 0.020
CCG plan-5 NDC 0.020
CCG plan-5 ODA 0.020
CCG plan-5 ODB 0.020
CCG plan-5 HNDC 0.020
CCG plan-6 CCP 0.020
CCG plan-6 CCQ 0.020
CCG plan-6 OCZ 0.020
CCG plan-6 CCO 0.020
CCG plan-7 CCK 0.020
CCG plan-7 CCL 0.020
CCG plan-7 CCJ 0.020
CCG plan-7 HCK 0.020
CCG plan-7 CCI 0.020
CCG plan-7 HCJ 0.020
CCG plan-8 NCE 0.020
CCG plan-8 CBY 0.020
CCG plan-8 CCA 0.020
CCG plan-8 HNCE 0.020
CCG plan-9 NAJ 0.020
CCG plan-9 CAD 0.020
CCG plan-9 OAR 0.020
CCG plan-9 HNAJ 0.020
CCG plan-10 CBB 0.020
CCG plan-10 SAU 0.020
CCG plan-10 OBH 0.020
CCG plan-10 CAZ 0.020
CCG plan-11 CAZ 0.020
CCG plan-11 CBB 0.020
CCG plan-11 CBA 0.020
CCG plan-11 CAY 0.020
CCG plan-11 CAV 0.020
CCG plan-11 CAX 0.020
CCG plan-11 CAW 0.020
CCG plan-11 CBC 0.020
CCG plan-11 IBI 0.020
CCG plan-11 OBG 0.020
CCG plan-11 OBF 0.020
CCG plan-11 OBQ 0.020
# ------------------------------------------------------
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