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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
DGA DGA 'DIACYL GLYCEROL ' non-polymer 120 44 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DGA
#
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
DGA OB1 O O -0.500 0.000 0.000 0.000
DGA CB1 C C 0.000 0.770 -0.511 0.844
DGA CB2 C CH2 0.000 1.685 -1.686 0.589
DGA HB21 H H 0.000 1.406 -2.490 1.274
DGA HB22 H H 0.000 2.710 -1.371 0.798
DGA CB3 C CH2 0.000 1.588 -2.186 -0.852
DGA HB31 H H 0.000 1.830 -1.359 -1.523
DGA HB32 H H 0.000 0.563 -2.515 -1.037
DGA CB4 C CH2 0.000 2.552 -3.347 -1.102
DGA HB41 H H 0.000 2.259 -4.164 -0.438
DGA HB42 H H 0.000 3.553 -3.004 -0.836
DGA CB5 C CH2 0.000 2.548 -3.841 -2.553
DGA HB51 H H 0.000 2.770 -2.982 -3.191
DGA HB52 H H 0.000 1.542 -4.205 -2.772
DGA CB6 C CH2 0.000 3.564 -4.953 -2.821
DGA HB61 H H 0.000 3.349 -5.789 -2.152
DGA HB62 H H 0.000 4.564 -4.569 -2.610
DGA CB7 C CH2 0.000 3.493 -5.428 -4.274
DGA HB71 H H 0.000 3.698 -4.564 -4.910
DGA HB72 H H 0.000 2.474 -5.778 -4.454
DGA CB8 C CH2 0.000 4.484 -6.549 -4.600
DGA HB81 H H 0.000 4.276 -6.847 -5.630
DGA HB82 H H 0.000 4.239 -7.374 -3.927
DGA CB9 C CH2 0.000 5.967 -6.196 -4.458
DGA HB91 H H 0.000 6.144 -5.944 -3.410
DGA HB92 H H 0.000 6.154 -5.317 -5.078
DGA CAB C CH2 0.000 6.909 -7.328 -4.878
DGA HBT1 H H 0.000 6.700 -7.586 -5.919
DGA HBT2 H H 0.000 6.716 -8.195 -4.244
DGA CBB C CH2 0.000 8.374 -6.907 -4.739
DGA HBE1 H H 0.000 8.544 -6.656 -3.690
DGA HBE2 H H 0.000 8.519 -6.017 -5.354
DGA CCB C CH2 0.000 9.362 -7.996 -5.172
DGA HBW1 H H 0.000 9.162 -8.222 -6.222
DGA HBW2 H H 0.000 9.162 -8.882 -4.566
DGA CDB C CH2 0.000 10.827 -7.583 -5.008
DGA HBH1 H H 0.000 10.983 -7.336 -3.956
DGA HBH2 H H 0.000 10.987 -6.690 -5.617
DGA CEB C CH2 0.000 11.815 -8.675 -5.431
DGA HBF1 H H 0.000 11.629 -8.895 -6.484
DGA HBF2 H H 0.000 11.599 -9.562 -4.831
DGA CFB C CH2 0.000 13.281 -8.274 -5.242
DGA HBN1 H H 0.000 13.460 -8.098 -4.179
DGA HBN2 H H 0.000 13.464 -7.352 -5.798
DGA CGB C CH2 0.000 14.222 -9.372 -5.746
DGA HBS1 H H 0.000 14.011 -9.523 -6.807
DGA HBS2 H H 0.000 13.984 -10.285 -5.196
DGA CHB C CH2 0.000 15.702 -9.034 -5.561
DGA HBV1 H H 0.000 15.872 -8.888 -4.492
DGA HBV2 H H 0.000 15.890 -8.097 -6.089
DGA CIB C CH3 0.000 16.642 -10.110 -6.083
DGA HBG3 H H 0.000 16.397 -11.041 -5.640
DGA HBG2 H H 0.000 16.544 -10.186 -7.136
DGA HBG1 H H 0.000 17.641 -9.857 -5.840
DGA OG2 O O2 -0.500 0.909 -0.137 2.029
DGA CG2 C CH1 0.000 0.699 1.289 2.378
DGA HG2 H H 0.000 -0.322 1.579 2.092
DGA CG3 C CH2 0.000 0.886 1.547 3.867
DGA HG31 H H 0.000 0.754 2.610 4.077
DGA HG32 H H 0.000 1.889 1.239 4.171
DGA OXT O OH1 0.000 -0.083 0.795 4.591
DGA HXT H H 0.000 0.305 0.487 5.421
DGA CG1 C CH2 0.000 1.692 2.093 1.544
DGA HG11 H H 0.000 1.496 3.149 1.739
DGA HG12 H H 0.000 1.485 1.872 0.495
DGA OG1 O O2 -0.500 3.114 1.787 1.845
DGA CA1 C C 0.000 4.017 2.387 1.221
DGA OA1 O O -0.500 3.847 3.253 0.335
DGA CA2 C CH2 0.000 5.359 1.894 1.713
DGA HA21 H H 0.000 5.245 0.856 2.032
DGA HA22 H H 0.000 5.654 2.506 2.569
DGA CA3 C CH2 0.000 6.433 1.981 0.629
DGA HA31 H H 0.000 6.504 3.017 0.292
DGA HA32 H H 0.000 6.132 1.347 -0.209
DGA CA4 C CH2 0.000 7.793 1.519 1.157
DGA HA41 H H 0.000 7.691 0.473 1.454
DGA HA42 H H 0.000 8.025 2.125 2.036
DGA CA5 C CH2 0.000 8.921 1.653 0.130
DGA HA51 H H 0.000 8.943 2.694 -0.198
DGA HA52 H H 0.000 8.670 1.011 -0.717
DGA CA6 C CH2 0.000 10.295 1.260 0.682
DGA HA61 H H 0.000 10.246 0.228 1.035
DGA HA62 H H 0.000 10.536 1.919 1.518
DGA CA7 C CH2 0.000 11.376 1.383 -0.395
DGA HA71 H H 0.000 11.384 2.421 -0.732
DGA HA72 H H 0.000 11.087 0.734 -1.224
DGA CA8 C CH2 0.000 12.774 0.993 0.096
DGA HA81 H H 0.000 13.039 1.723 0.864
DGA HA82 H H 0.000 13.440 1.110 -0.761
DGA CA9 C CH2 0.000 12.915 -0.423 0.665
DGA HA91 H H 0.000 12.207 -0.515 1.491
DGA HA92 H H 0.000 13.933 -0.522 1.047
DGA CAA C CH2 0.000 12.646 -1.523 -0.365
DGA HAT1 H H 0.000 13.343 -1.400 -1.197
DGA HAT2 H H 0.000 11.623 -1.416 -0.731
DGA CBA C CH2 0.000 12.827 -2.912 0.252
DGA HAE1 H H 0.000 12.118 -2.999 1.078
DGA HAE2 H H 0.000 13.846 -2.968 0.641
DGA CCA C CH2 0.000 12.596 -4.054 -0.743
DGA HAW1 H H 0.000 13.318 -3.936 -1.553
DGA HAW2 H H 0.000 11.584 -3.944 -1.140
DGA CDA C CH2 0.000 12.752 -5.443 -0.117
DGA HAH1 H H 0.000 12.036 -5.515 0.705
DGA HAH2 H H 0.000 13.767 -5.513 0.279
DGA CEA C CH2 0.000 12.509 -6.585 -1.110
DGA HAF1 H H 0.000 13.239 -6.480 -1.915
DGA HAF2 H H 0.000 11.502 -6.459 -1.514
DGA CFA C CH2 0.000 12.638 -7.974 -0.480
DGA HAN1 H H 0.000 11.875 -8.079 0.294
DGA HAN2 H H 0.000 13.628 -8.061 -0.027
DGA CGA C CH2 0.000 12.457 -9.074 -1.529
DGA HAS1 H H 0.000 13.232 -8.936 -2.286
DGA HAS2 H H 0.000 11.475 -8.932 -1.986
DGA CHA C CH2 0.000 12.553 -10.487 -0.950
DGA HAV1 H H 0.000 11.767 -10.585 -0.199
DGA HAV2 H H 0.000 13.529 -10.576 -0.468
DGA CIA C CH3 0.000 12.400 -11.583 -1.993
DGA HAG3 H H 0.000 11.495 -11.443 -2.525
DGA HAG2 H H 0.000 13.215 -11.546 -2.669
DGA HAG1 H H 0.000 12.384 -12.528 -1.514
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
DGA OB1 n/a CB1 START
DGA CB1 OB1 OG2 .
DGA CB2 CB1 CB3 .
DGA HB21 CB2 . .
DGA HB22 CB2 . .
DGA CB3 CB2 CB4 .
DGA HB31 CB3 . .
DGA HB32 CB3 . .
DGA CB4 CB3 CB5 .
DGA HB41 CB4 . .
DGA HB42 CB4 . .
DGA CB5 CB4 CB6 .
DGA HB51 CB5 . .
DGA HB52 CB5 . .
DGA CB6 CB5 CB7 .
DGA HB61 CB6 . .
DGA HB62 CB6 . .
DGA CB7 CB6 CB8 .
DGA HB71 CB7 . .
DGA HB72 CB7 . .
DGA CB8 CB7 CB9 .
DGA HB81 CB8 . .
DGA HB82 CB8 . .
DGA CB9 CB8 CAB .
DGA HB91 CB9 . .
DGA HB92 CB9 . .
DGA CAB CB9 CBB .
DGA HBT1 CAB . .
DGA HBT2 CAB . .
DGA CBB CAB CCB .
DGA HBE1 CBB . .
DGA HBE2 CBB . .
DGA CCB CBB CDB .
DGA HBW1 CCB . .
DGA HBW2 CCB . .
DGA CDB CCB CEB .
DGA HBH1 CDB . .
DGA HBH2 CDB . .
DGA CEB CDB CFB .
DGA HBF1 CEB . .
DGA HBF2 CEB . .
DGA CFB CEB CGB .
DGA HBN1 CFB . .
DGA HBN2 CFB . .
DGA CGB CFB CHB .
DGA HBS1 CGB . .
DGA HBS2 CGB . .
DGA CHB CGB CIB .
DGA HBV1 CHB . .
DGA HBV2 CHB . .
DGA CIB CHB HBG1 .
DGA HBG3 CIB . .
DGA HBG2 CIB . .
DGA HBG1 CIB . .
DGA OG2 CB1 CG2 .
DGA CG2 OG2 CG1 .
DGA HG2 CG2 . .
DGA CG3 CG2 OXT .
DGA HG31 CG3 . .
DGA HG32 CG3 . .
DGA OXT CG3 HXT .
DGA HXT OXT . .
DGA CG1 CG2 OG1 .
DGA HG11 CG1 . .
DGA HG12 CG1 . .
DGA OG1 CG1 CA1 .
DGA CA1 OG1 CA2 .
DGA OA1 CA1 . .
DGA CA2 CA1 CA3 .
DGA HA21 CA2 . .
DGA HA22 CA2 . .
DGA CA3 CA2 CA4 .
DGA HA31 CA3 . .
DGA HA32 CA3 . .
DGA CA4 CA3 CA5 .
DGA HA41 CA4 . .
DGA HA42 CA4 . .
DGA CA5 CA4 CA6 .
DGA HA51 CA5 . .
DGA HA52 CA5 . .
DGA CA6 CA5 CA7 .
DGA HA61 CA6 . .
DGA HA62 CA6 . .
DGA CA7 CA6 CA8 .
DGA HA71 CA7 . .
DGA HA72 CA7 . .
DGA CA8 CA7 CA9 .
DGA HA81 CA8 . .
DGA HA82 CA8 . .
DGA CA9 CA8 CAA .
DGA HA91 CA9 . .
DGA HA92 CA9 . .
DGA CAA CA9 CBA .
DGA HAT1 CAA . .
DGA HAT2 CAA . .
DGA CBA CAA CCA .
DGA HAE1 CBA . .
DGA HAE2 CBA . .
DGA CCA CBA CDA .
DGA HAW1 CCA . .
DGA HAW2 CCA . .
DGA CDA CCA CEA .
DGA HAH1 CDA . .
DGA HAH2 CDA . .
DGA CEA CDA CFA .
DGA HAF1 CEA . .
DGA HAF2 CEA . .
DGA CFA CEA CGA .
DGA HAN1 CFA . .
DGA HAN2 CFA . .
DGA CGA CFA CHA .
DGA HAS1 CGA . .
DGA HAS2 CGA . .
DGA CHA CGA CIA .
DGA HAV1 CHA . .
DGA HAV2 CHA . .
DGA CIA CHA HAG1 .
DGA HAG3 CIA . .
DGA HAG2 CIA . .
DGA HAG1 CIA . END
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
DGA CA2 CA1 single 1.510 0.020
DGA OA1 CA1 deloc 1.220 0.020
DGA CA1 OG1 deloc 1.454 0.020
DGA CA3 CA2 single 1.524 0.020
DGA HA21 CA2 single 1.092 0.020
DGA HA22 CA2 single 1.092 0.020
DGA CA4 CA3 single 1.524 0.020
DGA HA31 CA3 single 1.092 0.020
DGA HA32 CA3 single 1.092 0.020
DGA CA5 CA4 single 1.524 0.020
DGA HA41 CA4 single 1.092 0.020
DGA HA42 CA4 single 1.092 0.020
DGA CA6 CA5 single 1.524 0.020
DGA HA51 CA5 single 1.092 0.020
DGA HA52 CA5 single 1.092 0.020
DGA CA7 CA6 single 1.524 0.020
DGA HA61 CA6 single 1.092 0.020
DGA HA62 CA6 single 1.092 0.020
DGA CA8 CA7 single 1.524 0.020
DGA HA71 CA7 single 1.092 0.020
DGA HA72 CA7 single 1.092 0.020
DGA CA9 CA8 single 1.524 0.020
DGA HA81 CA8 single 1.092 0.020
DGA HA82 CA8 single 1.092 0.020
DGA CAA CA9 single 1.524 0.020
DGA HA91 CA9 single 1.092 0.020
DGA HA92 CA9 single 1.092 0.020
DGA CBA CAA single 1.524 0.020
DGA HAT1 CAA single 1.092 0.020
DGA HAT2 CAA single 1.092 0.020
DGA CCA CBA single 1.524 0.020
DGA HAE1 CBA single 1.092 0.020
DGA HAE2 CBA single 1.092 0.020
DGA CDA CCA single 1.524 0.020
DGA HAW1 CCA single 1.092 0.020
DGA HAW2 CCA single 1.092 0.020
DGA CEA CDA single 1.524 0.020
DGA HAH1 CDA single 1.092 0.020
DGA HAH2 CDA single 1.092 0.020
DGA CFA CEA single 1.524 0.020
DGA HAF1 CEA single 1.092 0.020
DGA HAF2 CEA single 1.092 0.020
DGA CGA CFA single 1.524 0.020
DGA HAN1 CFA single 1.092 0.020
DGA HAN2 CFA single 1.092 0.020
DGA CHA CGA single 1.524 0.020
DGA HAS1 CGA single 1.092 0.020
DGA HAS2 CGA single 1.092 0.020
DGA CIA CHA single 1.513 0.020
DGA HAV1 CHA single 1.092 0.020
DGA HAV2 CHA single 1.092 0.020
DGA HAG1 CIA single 1.059 0.020
DGA HAG2 CIA single 1.059 0.020
DGA HAG3 CIA single 1.059 0.020
DGA CB2 CB1 single 1.510 0.020
DGA CB1 OB1 deloc 1.220 0.020
DGA OG2 CB1 deloc 1.454 0.020
DGA CB3 CB2 single 1.524 0.020
DGA HB21 CB2 single 1.092 0.020
DGA HB22 CB2 single 1.092 0.020
DGA CB4 CB3 single 1.524 0.020
DGA HB31 CB3 single 1.092 0.020
DGA HB32 CB3 single 1.092 0.020
DGA CB5 CB4 single 1.524 0.020
DGA HB41 CB4 single 1.092 0.020
DGA HB42 CB4 single 1.092 0.020
DGA CB6 CB5 single 1.524 0.020
DGA HB51 CB5 single 1.092 0.020
DGA HB52 CB5 single 1.092 0.020
DGA CB7 CB6 single 1.524 0.020
DGA HB61 CB6 single 1.092 0.020
DGA HB62 CB6 single 1.092 0.020
DGA CB8 CB7 single 1.524 0.020
DGA HB71 CB7 single 1.092 0.020
DGA HB72 CB7 single 1.092 0.020
DGA CB9 CB8 single 1.524 0.020
DGA HB81 CB8 single 1.092 0.020
DGA HB82 CB8 single 1.092 0.020
DGA CAB CB9 single 1.524 0.020
DGA HB91 CB9 single 1.092 0.020
DGA HB92 CB9 single 1.092 0.020
DGA CBB CAB single 1.524 0.020
DGA HBT1 CAB single 1.092 0.020
DGA HBT2 CAB single 1.092 0.020
DGA CCB CBB single 1.524 0.020
DGA HBE1 CBB single 1.092 0.020
DGA HBE2 CBB single 1.092 0.020
DGA CDB CCB single 1.524 0.020
DGA HBW1 CCB single 1.092 0.020
DGA HBW2 CCB single 1.092 0.020
DGA CEB CDB single 1.524 0.020
DGA HBH1 CDB single 1.092 0.020
DGA HBH2 CDB single 1.092 0.020
DGA CFB CEB single 1.524 0.020
DGA HBF1 CEB single 1.092 0.020
DGA HBF2 CEB single 1.092 0.020
DGA CGB CFB single 1.524 0.020
DGA HBN1 CFB single 1.092 0.020
DGA HBN2 CFB single 1.092 0.020
DGA CHB CGB single 1.524 0.020
DGA HBS1 CGB single 1.092 0.020
DGA HBS2 CGB single 1.092 0.020
DGA CIB CHB single 1.513 0.020
DGA HBV1 CHB single 1.092 0.020
DGA HBV2 CHB single 1.092 0.020
DGA HBG1 CIB single 1.059 0.020
DGA HBG2 CIB single 1.059 0.020
DGA HBG3 CIB single 1.059 0.020
DGA OG1 CG1 single 1.426 0.020
DGA CG1 CG2 single 1.524 0.020
DGA HG11 CG1 single 1.092 0.020
DGA HG12 CG1 single 1.092 0.020
DGA CG2 OG2 single 1.426 0.020
DGA CG3 CG2 single 1.524 0.020
DGA HG2 CG2 single 1.099 0.020
DGA OXT CG3 single 1.432 0.020
DGA HG31 CG3 single 1.092 0.020
DGA HG32 CG3 single 1.092 0.020
DGA HXT OXT 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
DGA OB1 CB1 CB2 120.500 3.000
DGA OB1 CB1 OG2 119.000 3.000
DGA CB2 CB1 OG2 120.000 3.000
DGA CB1 CB2 HB21 109.470 3.000
DGA CB1 CB2 HB22 109.470 3.000
DGA CB1 CB2 CB3 109.470 3.000
DGA HB21 CB2 HB22 107.900 3.000
DGA HB21 CB2 CB3 109.470 3.000
DGA HB22 CB2 CB3 109.470 3.000
DGA CB2 CB3 HB31 109.470 3.000
DGA CB2 CB3 HB32 109.470 3.000
DGA CB2 CB3 CB4 111.000 3.000
DGA HB31 CB3 HB32 107.900 3.000
DGA HB31 CB3 CB4 109.470 3.000
DGA HB32 CB3 CB4 109.470 3.000
DGA CB3 CB4 HB41 109.470 3.000
DGA CB3 CB4 HB42 109.470 3.000
DGA CB3 CB4 CB5 111.000 3.000
DGA HB41 CB4 HB42 107.900 3.000
DGA HB41 CB4 CB5 109.470 3.000
DGA HB42 CB4 CB5 109.470 3.000
DGA CB4 CB5 HB51 109.470 3.000
DGA CB4 CB5 HB52 109.470 3.000
DGA CB4 CB5 CB6 111.000 3.000
DGA HB51 CB5 HB52 107.900 3.000
DGA HB51 CB5 CB6 109.470 3.000
DGA HB52 CB5 CB6 109.470 3.000
DGA CB5 CB6 HB61 109.470 3.000
DGA CB5 CB6 HB62 109.470 3.000
DGA CB5 CB6 CB7 111.000 3.000
DGA HB61 CB6 HB62 107.900 3.000
DGA HB61 CB6 CB7 109.470 3.000
DGA HB62 CB6 CB7 109.470 3.000
DGA CB6 CB7 HB71 109.470 3.000
DGA CB6 CB7 HB72 109.470 3.000
DGA CB6 CB7 CB8 111.000 3.000
DGA HB71 CB7 HB72 107.900 3.000
DGA HB71 CB7 CB8 109.470 3.000
DGA HB72 CB7 CB8 109.470 3.000
DGA CB7 CB8 HB81 109.470 3.000
DGA CB7 CB8 HB82 109.470 3.000
DGA CB7 CB8 CB9 111.000 3.000
DGA HB81 CB8 HB82 107.900 3.000
DGA HB81 CB8 CB9 109.470 3.000
DGA HB82 CB8 CB9 109.470 3.000
DGA CB8 CB9 HB91 109.470 3.000
DGA CB8 CB9 HB92 109.470 3.000
DGA CB8 CB9 CAB 111.000 3.000
DGA HB91 CB9 HB92 107.900 3.000
DGA HB91 CB9 CAB 109.470 3.000
DGA HB92 CB9 CAB 109.470 3.000
DGA CB9 CAB HBT1 109.470 3.000
DGA CB9 CAB HBT2 109.470 3.000
DGA CB9 CAB CBB 111.000 3.000
DGA HBT1 CAB HBT2 107.900 3.000
DGA HBT1 CAB CBB 109.470 3.000
DGA HBT2 CAB CBB 109.470 3.000
DGA CAB CBB HBE1 109.470 3.000
DGA CAB CBB HBE2 109.470 3.000
DGA CAB CBB CCB 111.000 3.000
DGA HBE1 CBB HBE2 107.900 3.000
DGA HBE1 CBB CCB 109.470 3.000
DGA HBE2 CBB CCB 109.470 3.000
DGA CBB CCB HBW1 109.470 3.000
DGA CBB CCB HBW2 109.470 3.000
DGA CBB CCB CDB 111.000 3.000
DGA HBW1 CCB HBW2 107.900 3.000
DGA HBW1 CCB CDB 109.470 3.000
DGA HBW2 CCB CDB 109.470 3.000
DGA CCB CDB HBH1 109.470 3.000
DGA CCB CDB HBH2 109.470 3.000
DGA CCB CDB CEB 111.000 3.000
DGA HBH1 CDB HBH2 107.900 3.000
DGA HBH1 CDB CEB 109.470 3.000
DGA HBH2 CDB CEB 109.470 3.000
DGA CDB CEB HBF1 109.470 3.000
DGA CDB CEB HBF2 109.470 3.000
DGA CDB CEB CFB 111.000 3.000
DGA HBF1 CEB HBF2 107.900 3.000
DGA HBF1 CEB CFB 109.470 3.000
DGA HBF2 CEB CFB 109.470 3.000
DGA CEB CFB HBN1 109.470 3.000
DGA CEB CFB HBN2 109.470 3.000
DGA CEB CFB CGB 111.000 3.000
DGA HBN1 CFB HBN2 107.900 3.000
DGA HBN1 CFB CGB 109.470 3.000
DGA HBN2 CFB CGB 109.470 3.000
DGA CFB CGB HBS1 109.470 3.000
DGA CFB CGB HBS2 109.470 3.000
DGA CFB CGB CHB 111.000 3.000
DGA HBS1 CGB HBS2 107.900 3.000
DGA HBS1 CGB CHB 109.470 3.000
DGA HBS2 CGB CHB 109.470 3.000
DGA CGB CHB HBV1 109.470 3.000
DGA CGB CHB HBV2 109.470 3.000
DGA CGB CHB CIB 111.000 3.000
DGA HBV1 CHB HBV2 107.900 3.000
DGA HBV1 CHB CIB 109.470 3.000
DGA HBV2 CHB CIB 109.470 3.000
DGA CHB CIB HBG3 109.470 3.000
DGA CHB CIB HBG2 109.470 3.000
DGA CHB CIB HBG1 109.470 3.000
DGA HBG3 CIB HBG2 109.470 3.000
DGA HBG3 CIB HBG1 109.470 3.000
DGA HBG2 CIB HBG1 109.470 3.000
DGA CB1 OG2 CG2 111.800 3.000
DGA OG2 CG2 HG2 109.470 3.000
DGA OG2 CG2 CG3 109.470 3.000
DGA OG2 CG2 CG1 109.470 3.000
DGA HG2 CG2 CG3 108.340 3.000
DGA HG2 CG2 CG1 108.340 3.000
DGA CG3 CG2 CG1 109.470 3.000
DGA CG2 CG3 HG31 109.470 3.000
DGA CG2 CG3 HG32 109.470 3.000
DGA CG2 CG3 OXT 109.470 3.000
DGA HG31 CG3 HG32 107.900 3.000
DGA HG31 CG3 OXT 109.470 3.000
DGA HG32 CG3 OXT 109.470 3.000
DGA CG3 OXT HXT 109.470 3.000
DGA CG2 CG1 HG11 109.470 3.000
DGA CG2 CG1 HG12 109.470 3.000
DGA CG2 CG1 OG1 109.470 3.000
DGA HG11 CG1 HG12 107.900 3.000
DGA HG11 CG1 OG1 109.470 3.000
DGA HG12 CG1 OG1 109.470 3.000
DGA CG1 OG1 CA1 120.000 3.000
DGA OG1 CA1 OA1 119.000 3.000
DGA OG1 CA1 CA2 120.000 3.000
DGA OA1 CA1 CA2 120.500 3.000
DGA CA1 CA2 HA21 109.470 3.000
DGA CA1 CA2 HA22 109.470 3.000
DGA CA1 CA2 CA3 109.470 3.000
DGA HA21 CA2 HA22 107.900 3.000
DGA HA21 CA2 CA3 109.470 3.000
DGA HA22 CA2 CA3 109.470 3.000
DGA CA2 CA3 HA31 109.470 3.000
DGA CA2 CA3 HA32 109.470 3.000
DGA CA2 CA3 CA4 111.000 3.000
DGA HA31 CA3 HA32 107.900 3.000
DGA HA31 CA3 CA4 109.470 3.000
DGA HA32 CA3 CA4 109.470 3.000
DGA CA3 CA4 HA41 109.470 3.000
DGA CA3 CA4 HA42 109.470 3.000
DGA CA3 CA4 CA5 111.000 3.000
DGA HA41 CA4 HA42 107.900 3.000
DGA HA41 CA4 CA5 109.470 3.000
DGA HA42 CA4 CA5 109.470 3.000
DGA CA4 CA5 HA51 109.470 3.000
DGA CA4 CA5 HA52 109.470 3.000
DGA CA4 CA5 CA6 111.000 3.000
DGA HA51 CA5 HA52 107.900 3.000
DGA HA51 CA5 CA6 109.470 3.000
DGA HA52 CA5 CA6 109.470 3.000
DGA CA5 CA6 HA61 109.470 3.000
DGA CA5 CA6 HA62 109.470 3.000
DGA CA5 CA6 CA7 111.000 3.000
DGA HA61 CA6 HA62 107.900 3.000
DGA HA61 CA6 CA7 109.470 3.000
DGA HA62 CA6 CA7 109.470 3.000
DGA CA6 CA7 HA71 109.470 3.000
DGA CA6 CA7 HA72 109.470 3.000
DGA CA6 CA7 CA8 111.000 3.000
DGA HA71 CA7 HA72 107.900 3.000
DGA HA71 CA7 CA8 109.470 3.000
DGA HA72 CA7 CA8 109.470 3.000
DGA CA7 CA8 HA81 109.470 3.000
DGA CA7 CA8 HA82 109.470 3.000
DGA CA7 CA8 CA9 111.000 3.000
DGA HA81 CA8 HA82 107.900 3.000
DGA HA81 CA8 CA9 109.470 3.000
DGA HA82 CA8 CA9 109.470 3.000
DGA CA8 CA9 HA91 109.470 3.000
DGA CA8 CA9 HA92 109.470 3.000
DGA CA8 CA9 CAA 111.000 3.000
DGA HA91 CA9 HA92 107.900 3.000
DGA HA91 CA9 CAA 109.470 3.000
DGA HA92 CA9 CAA 109.470 3.000
DGA CA9 CAA HAT1 109.470 3.000
DGA CA9 CAA HAT2 109.470 3.000
DGA CA9 CAA CBA 111.000 3.000
DGA HAT1 CAA HAT2 107.900 3.000
DGA HAT1 CAA CBA 109.470 3.000
DGA HAT2 CAA CBA 109.470 3.000
DGA CAA CBA HAE1 109.470 3.000
DGA CAA CBA HAE2 109.470 3.000
DGA CAA CBA CCA 111.000 3.000
DGA HAE1 CBA HAE2 107.900 3.000
DGA HAE1 CBA CCA 109.470 3.000
DGA HAE2 CBA CCA 109.470 3.000
DGA CBA CCA HAW1 109.470 3.000
DGA CBA CCA HAW2 109.470 3.000
DGA CBA CCA CDA 111.000 3.000
DGA HAW1 CCA HAW2 107.900 3.000
DGA HAW1 CCA CDA 109.470 3.000
DGA HAW2 CCA CDA 109.470 3.000
DGA CCA CDA HAH1 109.470 3.000
DGA CCA CDA HAH2 109.470 3.000
DGA CCA CDA CEA 111.000 3.000
DGA HAH1 CDA HAH2 107.900 3.000
DGA HAH1 CDA CEA 109.470 3.000
DGA HAH2 CDA CEA 109.470 3.000
DGA CDA CEA HAF1 109.470 3.000
DGA CDA CEA HAF2 109.470 3.000
DGA CDA CEA CFA 111.000 3.000
DGA HAF1 CEA HAF2 107.900 3.000
DGA HAF1 CEA CFA 109.470 3.000
DGA HAF2 CEA CFA 109.470 3.000
DGA CEA CFA HAN1 109.470 3.000
DGA CEA CFA HAN2 109.470 3.000
DGA CEA CFA CGA 111.000 3.000
DGA HAN1 CFA HAN2 107.900 3.000
DGA HAN1 CFA CGA 109.470 3.000
DGA HAN2 CFA CGA 109.470 3.000
DGA CFA CGA HAS1 109.470 3.000
DGA CFA CGA HAS2 109.470 3.000
DGA CFA CGA CHA 111.000 3.000
DGA HAS1 CGA HAS2 107.900 3.000
DGA HAS1 CGA CHA 109.470 3.000
DGA HAS2 CGA CHA 109.470 3.000
DGA CGA CHA HAV1 109.470 3.000
DGA CGA CHA HAV2 109.470 3.000
DGA CGA CHA CIA 111.000 3.000
DGA HAV1 CHA HAV2 107.900 3.000
DGA HAV1 CHA CIA 109.470 3.000
DGA HAV2 CHA CIA 109.470 3.000
DGA CHA CIA HAG3 109.470 3.000
DGA CHA CIA HAG2 109.470 3.000
DGA CHA CIA HAG1 109.470 3.000
DGA HAG3 CIA HAG2 109.470 3.000
DGA HAG3 CIA HAG1 109.470 3.000
DGA HAG2 CIA HAG1 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
DGA var_1 OB1 CB1 CB2 CB3 0.987 20.000 3
DGA var_2 CB1 CB2 CB3 CB4 178.275 20.000 3
DGA var_3 CB2 CB3 CB4 CB5 -177.017 20.000 3
DGA var_4 CB3 CB4 CB5 CB6 176.980 20.000 3
DGA var_5 CB4 CB5 CB6 CB7 178.673 20.000 3
DGA var_6 CB5 CB6 CB7 CB8 -179.667 20.000 3
DGA var_7 CB6 CB7 CB8 CB9 -62.605 20.000 3
DGA var_8 CB7 CB8 CB9 CAB -176.471 20.000 3
DGA var_9 CB8 CB9 CAB CBB 178.958 20.000 3
DGA var_10 CB9 CAB CBB CCB -178.921 20.000 3
DGA var_11 CAB CBB CCB CDB -178.946 20.000 3
DGA var_12 CBB CCB CDB CEB 179.530 20.000 3
DGA var_13 CCB CDB CEB CFB -178.896 20.000 3
DGA var_14 CDB CEB CFB CGB -177.094 20.000 3
DGA var_15 CEB CFB CGB CHB -179.061 20.000 3
DGA var_16 CFB CGB CHB CIB -178.914 20.000 3
DGA var_17 CGB CHB CIB HBG1 -174.546 20.000 3
DGA var_18 OB1 CB1 OG2 CG2 -29.918 20.000 1
DGA var_19 CB1 OG2 CG2 CG1 -58.970 20.000 1
DGA var_20 OG2 CG2 CG3 OXT -61.858 20.000 3
DGA var_21 CG2 CG3 OXT HXT 144.657 20.000 1
DGA var_22 OG2 CG2 CG1 OG1 -62.743 20.000 3
DGA var_23 CG2 CG1 OG1 CA1 -179.978 20.000 1
DGA var_24 CG1 OG1 CA1 CA2 -179.959 20.000 1
DGA var_25 OG1 CA1 CA2 CA3 150.944 20.000 3
DGA var_26 CA1 CA2 CA3 CA4 178.223 20.000 3
DGA var_27 CA2 CA3 CA4 CA5 -177.074 20.000 3
DGA var_28 CA3 CA4 CA5 CA6 176.997 20.000 3
DGA var_29 CA4 CA5 CA6 CA7 178.724 20.000 3
DGA var_30 CA5 CA6 CA7 CA8 -179.602 20.000 3
DGA var_31 CA6 CA7 CA8 CA9 57.376 20.000 3
DGA var_32 CA7 CA8 CA9 CAA 63.521 20.000 3
DGA var_33 CA8 CA9 CAA CBA 178.955 20.000 3
DGA var_34 CA9 CAA CBA CCA -178.926 20.000 3
DGA var_35 CAA CBA CCA CDA -178.936 20.000 3
DGA var_36 CBA CCA CDA CEA 179.538 20.000 3
DGA var_37 CCA CDA CEA CFA -178.900 20.000 3
DGA var_38 CDA CEA CFA CGA -177.091 20.000 3
DGA var_39 CEA CFA CGA CHA -179.046 20.000 3
DGA var_40 CFA CGA CHA CIA -178.929 20.000 3
DGA var_41 CGA CHA CIA HAG1 -174.610 20.000 3
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
DGA chir_01 CG2 CG1 OG2 CG3 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
DGA plan-1 CA1 0.020
DGA plan-1 CA2 0.020
DGA plan-1 OA1 0.020
DGA plan-1 OG1 0.020
DGA plan-2 CB1 0.020
DGA plan-2 CB2 0.020
DGA plan-2 OB1 0.020
DGA plan-2 OG2 0.020
# ------------------------------------------------------
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