# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 10:43:27 2020
#   Inital geometry file: a 253 line input string
#   Ligand name: (2S)-3-hydroxypropane-1,2-diyl dioctadecanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCC
#
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
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 DGA  DGA  '(2S)-3-hydroxypropane-1,2-diyl dioctadecanoate'  ligand  120  44  .  2020-10-23  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 DGA  CA1   C  C     0   0.614   -9.1268  12.1854  -4.9241
 DGA  CA2   C  CH2   0  -0.581   -9.8773  13.0997  -5.8522
 DGA  CA3   C  CH2   0  -0.419  -10.9869  13.8831  -5.1666
 DGA  CA4   C  CH2   0  -0.416  -11.8194  14.6836  -6.1600
 DGA  CA5   C  CH2   0  -0.409  -12.8983  15.5225  -5.4869
 DGA  CA6   C  CH2   0  -0.417  -13.8147  16.2253  -6.4799
 DGA  CA7   C  CH2   0  -0.435  -14.8710  17.0940  -5.8060
 DGA  CA8   C  CH2   0  -0.425  -15.8400  17.7648  -6.7782
 DGA  CA9   C  CH2   0  -0.433  -16.6440  16.8033  -7.6544
 DGA  CAA   C  CH2   0  -0.417  -17.4645  15.7880  -6.8686
 DGA  CBA   C  CH2   0  -0.409  -18.2913  14.8652  -7.7568
 DGA  CCA   C  CH2   0  -0.411  -19.1028  13.8474  -6.9647
 DGA  CDA   C  CH2   0  -0.409  -19.8959  12.8850  -7.8404
 DGA  CEA   C  CH2   0  -0.419  -20.7212  11.8895  -7.0349
 DGA  CFA   C  CH2   0  -0.406  -21.4959  10.8987  -7.8950
 DGA  CGA   C  CH2   0  -0.418  -22.3535   9.9476  -7.0711
 DGA  CHA   C  CH2   0  -0.416  -23.1492   8.9505  -7.9031
 DGA  CIA   C  CH3   0  -0.668  -24.0111   8.0335  -7.0457
 DGA  OA1   O  O     0  -0.445   -9.5624  11.7474  -3.8900
 DGA  CB1   C  C     0   0.617   -9.3166   8.7277  -4.3447
 DGA  CB2   C  CH2   0  -0.580  -10.7936   8.5417  -4.5525
 DGA  CB3   C  CH2   0  -0.418  -11.5658   8.2646  -3.2727
 DGA  CB4   C  CH2   0  -0.414  -13.0581   8.1164  -3.5410
 DGA  CB5   C  CH2   0  -0.409  -13.8731   7.8395  -2.2840
 DGA  CB6   C  CH2   0  -0.417  -15.3674   7.7343  -2.5630
 DGA  CB7   C  CH2   0  -0.421  -16.1992   7.4593  -1.3148
 DGA  CB8   C  CH2   0  -0.421  -17.6973   7.3301  -1.5825
 DGA  CB9   C  CH2   0  -0.417  -18.3549   8.6180  -2.0686
 DGA  CAB   C  CH2   0  -0.408  -19.8549   8.4796  -2.2975
 DGA  CBB   C  CH2   0  -0.413  -20.5057   9.7741  -2.7708
 DGA  CCB   C  CH2   0  -0.411  -22.0023   9.6461  -3.0244
 DGA  CDB   C  CH2   0  -0.420  -22.6470  10.9564  -3.4591
 DGA  CEB   C  CH2   0  -0.425  -24.1293  10.8223  -3.7809
 DGA  CFB   C  CH2   0  -0.415  -24.7440  12.1055  -4.3258
 DGA  CGB   C  CH2   0  -0.405  -26.2137  11.9575  -4.6966
 DGA  CHB   C  CH2   0  -0.418  -26.8347  13.2421  -5.2326
 DGA  CIB   C  CH3   0  -0.662  -28.3008  13.0771  -5.6082
 DGA  OB1   O  O     0  -0.449   -8.7141   8.4619  -3.3360
 DGA  OG1   O  O2    0  -0.461   -7.9137  11.8961  -5.3997
 DGA  CG1   C  CH2   0  -0.251   -7.1379  10.8912  -4.7483
 DGA  CG2   C  CH1   0  -0.038   -7.3469   9.5434  -5.4191
 DGA  OG2   O  O2    0  -0.470   -8.7377   9.2143  -5.4424
 DGA  CG3   C  CH2   0  -0.148   -6.8689   9.5367  -6.8566
 DGA  OXT   O  OH1   0  -0.668   -6.9784   8.2282  -7.3576
 DGA  HA21  H  HCH2  0   0.275  -10.2994  12.4651  -6.6410
 DGA  HA22  H  HCH2  0   0.267   -9.1787  13.7707  -6.3567
 DGA  HA31  H  HCH2  0   0.227  -11.6400  13.2009  -4.6179
 DGA  HA32  H  HCH2  0   0.225  -10.5489  14.5576  -4.4252
 DGA  HA41  H  HCH2  0   0.212  -12.2867  13.9952  -6.8728
 DGA  HA42  H  HCH2  0   0.213  -11.1674  15.3360  -6.7505
 DGA  HA51  H  HCH2  0   0.208  -13.5027  14.8824  -4.8344
 DGA  HA52  H  HCH2  0   0.209  -12.4245  16.2621  -4.8321
 DGA  HA61  H  HCH2  0   0.207  -13.2175  16.8415  -7.1619
 DGA  HA62  H  HCH2  0   0.212  -14.3008  15.4677  -7.1038
 DGA  HA71  H  HCH2  0   0.220  -14.3720  17.8678  -5.2140
 DGA  HA72  H  HCH2  0   0.210  -15.4296  16.4859  -5.0866
 DGA  HA81  H  HCH2  0   0.215  -16.5357  18.3879  -6.2072
 DGA  HA82  H  HCH2  0   0.215  -15.2827  18.4503  -7.4252
 DGA  HA91  H  HCH2  0   0.210  -15.9740  16.2738  -8.3399
 DGA  HA92  H  HCH2  0   0.218  -17.3145  17.3897  -8.2905
 DGA  HAT1  H  HCH2  0   0.211  -16.8019  15.1755  -6.2493
 DGA  HAT2  H  HCH2  0   0.206  -18.1269  16.3157  -6.1726
 DGA  HAE1  H  HCH2  0   0.206  -18.9654  15.4625  -8.3807
 DGA  HAE2  H  HCH2  0   0.205  -17.6232  14.3392  -8.4483
 DGA  HAW1  H  HCH2  0   0.206  -19.7891  14.3766  -6.2939
 DGA  HAW2  H  HCH2  0   0.206  -18.4299  13.2735  -6.3177
 DGA  HAH1  H  HCH2  0   0.206  -20.5600  13.4540  -8.5007
 DGA  HAH2  H  HCH2  0   0.206  -19.2072  12.3415  -8.4970
 DGA  HAF1  H  HCH2  0   0.206  -20.0636  11.3388  -6.3524
 DGA  HAF2  H  HCH2  0   0.207  -21.4227  12.4380  -6.3958
 DGA  HAN1  H  HCH2  0   0.205  -22.1361  11.4467  -8.5958
 DGA  HAN2  H  HCH2  0   0.207  -20.7947  10.3236  -8.5098
 DGA  HAS1  H  HCH2  0   0.206  -21.7193   9.4054  -6.3596
 DGA  HAS2  H  HCH2  0   0.214  -23.0473  10.5340  -6.4603
 DGA  HAV1  H  HCH2  0   0.210  -22.4634   8.3503  -8.5089
 DGA  HAV2  H  HCH2  0   0.209  -23.7835   9.4936  -8.6109
 DGA  HAG1  H  HCH3  0   0.228  -24.5999   7.3455  -7.6531
 DGA  HAG2  H  HCH3  0   0.217  -24.7061   8.6106  -6.4317
 DGA  HAG3  H  HCH3  0   0.216  -23.3978   7.4366  -6.3680
 DGA  HB21  H  HCH2  0   0.276  -10.9278   7.7186  -5.2630
 DGA  HB22  H  HCH2  0   0.263  -11.1876   9.4295  -5.0544
 DGA  HB31  H  HCH2  0   0.224  -11.1871   7.3559  -2.7982
 DGA  HB32  H  HCH2  0   0.224  -11.4043   9.0794  -2.5611
 DGA  HB41  H  HCH2  0   0.212  -13.2199   7.3087  -4.2632
 DGA  HB42  H  HCH2  0   0.211  -13.4312   9.0291  -4.0184
 DGA  HB51  H  HCH2  0   0.208  -13.5210   6.9132  -1.8173
 DGA  HB52  H  HCH2  0   0.208  -13.6962   8.6359  -1.5528
 DGA  HB61  H  HCH2  0   0.213  -15.7017   8.6621  -3.0370
 DGA  HB62  H  HCH2  0   0.206  -15.5439   6.9384  -3.2955
 DGA  HB71  H  HCH2  0   0.205  -16.0298   8.2561  -0.5817
 DGA  HB72  H  HCH2  0   0.215  -15.8402   6.5371  -0.8465
 DGA  HB81  H  HCH2  0   0.205  -17.8660   6.5357  -2.3184
 DGA  HB82  H  HCH2  0   0.215  -18.1980   7.0042  -0.6654
 DGA  HB91  H  HCH2  0   0.212  -17.8832   8.9491  -2.9990
 DGA  HB92  H  HCH2  0   0.204  -18.1724   9.4121  -1.3354
 DGA  HBT1  H  HCH2  0   0.205  -20.0382   7.6903  -3.0352
 DGA  HBT2  H  HCH2  0   0.205  -20.3387   8.1491  -1.3716
 DGA  HBE1  H  HCH2  0   0.205  -20.3280  10.5598  -2.0278
 DGA  HBE2  H  HCH2  0   0.206  -20.0125  10.1090  -3.6908
 DGA  HBW1  H  HCH2  0   0.207  -22.4998   9.2775  -2.1205
 DGA  HBW2  H  HCH2  0   0.204  -22.1723   8.8877  -3.7979
 DGA  HBH1  H  HCH2  0   0.210  -22.5091  11.7093  -2.6753
 DGA  HBH2  H  HCH2  0   0.212  -22.1199  11.3382  -4.3405
 DGA  HBF1  H  HCH2  0   0.208  -24.2668  10.0201  -4.5150
 DGA  HBF2  H  HCH2  0   0.214  -24.6739  10.5069  -2.8841
 DGA  HBN1  H  HCH2  0   0.209  -24.6313  12.9059  -3.5862
 DGA  HBN2  H  HCH2  0   0.205  -24.1790  12.4272  -5.2090
 DGA  HBS1  H  HCH2  0   0.203  -26.3200  11.1664  -5.4479
 DGA  HBS2  H  HCH2  0   0.206  -26.7791  11.6209  -3.8204
 DGA  HBV1  H  HCH2  0   0.210  -26.2665  13.5803  -6.1047
 DGA  HBV2  H  HCH2  0   0.210  -26.7355  14.0316  -4.4812
 DGA  HBG1  H  HCH3  0   0.226  -28.7311  14.0105  -5.9730
 DGA  HBG2  H  HCH3  0   0.215  -28.8930  12.7551  -4.7492
 DGA  HBG3  H  HCH3  0   0.215  -28.4264  12.3277  -6.3922
 DGA  HG11  H  HCH2  0   0.271   -6.0939  11.1878  -4.8525
 DGA  HG12  H  HCH2  0   0.270   -7.3675  10.8410  -3.6848
 DGA  HG2   H  HCH1  0   0.264   -6.7816   8.7975  -4.8516
 DGA  HG31  H  HCH2  0   0.207   -5.8297   9.8900  -6.8572
 DGA  HG32  H  HCH2  0   0.211   -7.4520  10.2520  -7.4490
 DGA  HXT   H  HOH1  0   0.459   -6.7446   8.2456  -8.2898

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
_chem_comp_bond.value_dist_neutron
 DGA  CA1  CA2   single  1.503  0.020  1.503
 DGA  CA1  OA1   double  1.205  0.020  1.205
 DGA  CA1  OG1   single  1.335  0.020  1.335
 DGA  CA2  CA3   single  1.521  0.020  1.521
 DGA  CA2  HA21  single  0.970  0.020  1.090
 DGA  CA2  HA22  single  0.970  0.020  1.090
 DGA  CA3  CA4   single  1.523  0.020  1.523
 DGA  CA3  HA31  single  0.970  0.020  1.090
 DGA  CA3  HA32  single  0.970  0.020  1.090
 DGA  CA4  CA5   single  1.524  0.020  1.524
 DGA  CA4  HA41  single  0.970  0.020  1.090
 DGA  CA4  HA42  single  0.970  0.020  1.090
 DGA  CA5  CA6   single  1.523  0.020  1.523
 DGA  CA5  HA51  single  0.970  0.020  1.090
 DGA  CA5  HA52  single  0.970  0.020  1.090
 DGA  CA6  CA7   single  1.525  0.020  1.525
 DGA  CA6  HA61  single  0.970  0.020  1.090
 DGA  CA6  HA62  single  0.970  0.020  1.090
 DGA  CA7  CA8   single  1.528  0.020  1.528
 DGA  CA7  HA71  single  0.970  0.020  1.090
 DGA  CA7  HA72  single  0.970  0.020  1.090
 DGA  CA8  CA9   single  1.529  0.020  1.529
 DGA  CA8  HA81  single  0.970  0.020  1.090
 DGA  CA8  HA82  single  0.970  0.020  1.090
 DGA  CA9  CAA   single  1.524  0.020  1.524
 DGA  CA9  HA91  single  0.970  0.020  1.090
 DGA  CA9  HA92  single  0.970  0.020  1.090
 DGA  CAA  CBA   single  1.524  0.020  1.524
 DGA  CAA  HAT1  single  0.970  0.020  1.090
 DGA  CAA  HAT2  single  0.970  0.020  1.090
 DGA  CBA  CCA   single  1.524  0.020  1.524
 DGA  CBA  HAE1  single  0.970  0.020  1.090
 DGA  CBA  HAE2  single  0.970  0.020  1.090
 DGA  CCA  CDA   single  1.524  0.020  1.524
 DGA  CCA  HAW1  single  0.970  0.020  1.090
 DGA  CCA  HAW2  single  0.970  0.020  1.090
 DGA  CDA  CEA   single  1.523  0.020  1.523
 DGA  CDA  HAH1  single  0.970  0.020  1.090
 DGA  CDA  HAH2  single  0.970  0.020  1.090
 DGA  CEA  CFA   single  1.524  0.020  1.524
 DGA  CEA  HAF1  single  0.970  0.020  1.090
 DGA  CEA  HAF2  single  0.970  0.020  1.090
 DGA  CFA  CGA   single  1.523  0.020  1.523
 DGA  CFA  HAN1  single  0.970  0.020  1.090
 DGA  CFA  HAN2  single  0.970  0.020  1.090
 DGA  CGA  CHA   single  1.523  0.020  1.523
 DGA  CGA  HAS1  single  0.970  0.020  1.090
 DGA  CGA  HAS2  single  0.970  0.020  1.090
 DGA  CHA  CIA   single  1.523  0.020  1.523
 DGA  CHA  HAV1  single  0.970  0.020  1.090
 DGA  CHA  HAV2  single  0.970  0.020  1.090
 DGA  CIA  HAG1  single  0.970  0.020  1.090
 DGA  CIA  HAG2  single  0.970  0.020  1.090
 DGA  CIA  HAG3  single  0.970  0.020  1.090
 DGA  CB1  CB2   single  1.503  0.020  1.503
 DGA  CB1  OB1   double  1.205  0.020  1.205
 DGA  CB1  OG2   single  1.333  0.020  1.333
 DGA  CB2  CB3   single  1.520  0.020  1.520
 DGA  CB2  HB21  single  0.970  0.020  1.090
 DGA  CB2  HB22  single  0.970  0.020  1.090
 DGA  CB3  CB4   single  1.523  0.020  1.523
 DGA  CB3  HB31  single  0.970  0.020  1.090
 DGA  CB3  HB32  single  0.970  0.020  1.090
 DGA  CB4  CB5   single  1.523  0.020  1.523
 DGA  CB4  HB41  single  0.970  0.020  1.090
 DGA  CB4  HB42  single  0.970  0.020  1.090
 DGA  CB5  CB6   single  1.524  0.020  1.524
 DGA  CB5  HB51  single  0.970  0.020  1.090
 DGA  CB5  HB52  single  0.970  0.020  1.090
 DGA  CB6  CB7   single  1.525  0.020  1.525
 DGA  CB6  HB61  single  0.970  0.020  1.090
 DGA  CB6  HB62  single  0.970  0.020  1.090
 DGA  CB7  CB8   single  1.527  0.020  1.527
 DGA  CB7  HB71  single  0.970  0.020  1.090
 DGA  CB7  HB72  single  0.970  0.020  1.090
 DGA  CB8  CB9   single  1.526  0.020  1.526
 DGA  CB8  HB81  single  0.970  0.020  1.090
 DGA  CB8  HB82  single  0.970  0.020  1.090
 DGA  CB9  CAB   single  1.524  0.020  1.524
 DGA  CB9  HB91  single  0.970  0.020  1.090
 DGA  CB9  HB92  single  0.970  0.020  1.090
 DGA  CAB  CBB   single  1.524  0.020  1.524
 DGA  CAB  HBT1  single  0.970  0.020  1.090
 DGA  CAB  HBT2  single  0.970  0.020  1.090
 DGA  CBB  CCB   single  1.523  0.020  1.523
 DGA  CBB  HBE1  single  0.970  0.020  1.090
 DGA  CBB  HBE2  single  0.970  0.020  1.090
 DGA  CCB  CDB   single  1.524  0.020  1.524
 DGA  CCB  HBW1  single  0.970  0.020  1.090
 DGA  CCB  HBW2  single  0.970  0.020  1.090
 DGA  CDB  CEB   single  1.523  0.020  1.523
 DGA  CDB  HBH1  single  0.970  0.020  1.090
 DGA  CDB  HBH2  single  0.970  0.020  1.090
 DGA  CEB  CFB   single  1.524  0.020  1.524
 DGA  CEB  HBF1  single  0.970  0.020  1.090
 DGA  CEB  HBF2  single  0.970  0.020  1.090
 DGA  CFB  CGB   single  1.523  0.020  1.523
 DGA  CFB  HBN1  single  0.970  0.020  1.090
 DGA  CFB  HBN2  single  0.970  0.020  1.090
 DGA  CGB  CHB   single  1.524  0.020  1.524
 DGA  CGB  HBS1  single  0.970  0.020  1.090
 DGA  CGB  HBS2  single  0.970  0.020  1.090
 DGA  CHB  CIB   single  1.522  0.020  1.522
 DGA  CHB  HBV1  single  0.970  0.020  1.090
 DGA  CHB  HBV2  single  0.970  0.020  1.090
 DGA  CIB  HBG1  single  0.970  0.020  1.090
 DGA  CIB  HBG2  single  0.970  0.020  1.090
 DGA  CIB  HBG3  single  0.970  0.020  1.090
 DGA  OG1  CG1   single  1.427  0.020  1.427
 DGA  CG1  CG2   single  1.520  0.020  1.520
 DGA  CG1  HG11  single  0.970  0.020  1.090
 DGA  CG1  HG12  single  0.970  0.020  1.090
 DGA  CG2  OG2   single  1.429  0.020  1.429
 DGA  CG2  CG3   single  1.515  0.020  1.515
 DGA  CG2  HG2   single  0.970  0.020  1.090
 DGA  CG3  OXT   single  1.405  0.020  1.405
 DGA  CG3  HG31  single  0.970  0.020  1.090
 DGA  CG3  HG32  single  0.970  0.020  1.090
 DGA  OXT  HXT   single  0.850  0.020  0.980

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  OG1   CA1  OA1   123.76  3.000
 DGA  OG1   CA1  CA2   111.44  3.000
 DGA  OA1   CA1  CA2   124.79  3.000
 DGA  HA22  CA2  HA21  105.62  3.000
 DGA  HA22  CA2  CA3   111.00  3.000
 DGA  HA21  CA2  CA3   109.96  3.000
 DGA  HA22  CA2  CA1   109.84  3.000
 DGA  HA21  CA2  CA1   106.51  3.000
 DGA  CA3   CA2  CA1   113.52  3.000
 DGA  HA32  CA3  HA31  106.50  3.000
 DGA  HA32  CA3  CA4   109.68  3.000
 DGA  HA31  CA3  CA4   109.21  3.000
 DGA  HA32  CA3  CA2   109.33  3.000
 DGA  HA31  CA3  CA2   109.93  3.000
 DGA  CA4   CA3  CA2   112.04  3.000
 DGA  HA42  CA4  HA41  106.11  3.000
 DGA  HA42  CA4  CA5   109.38  3.000
 DGA  HA41  CA4  CA5   109.35  3.000
 DGA  HA42  CA4  CA3   109.84  3.000
 DGA  HA41  CA4  CA3   109.10  3.000
 DGA  CA5   CA4  CA3   112.85  3.000
 DGA  HA52  CA5  HA51  106.09  3.000
 DGA  HA52  CA5  CA6   109.78  3.000
 DGA  HA51  CA5  CA6   109.02  3.000
 DGA  HA52  CA5  CA4   109.24  3.000
 DGA  HA51  CA5  CA4   109.39  3.000
 DGA  CA6   CA5  CA4   113.09  3.000
 DGA  HA62  CA6  HA61  106.03  3.000
 DGA  HA62  CA6  CA7   109.79  3.000
 DGA  HA61  CA6  CA7   109.40  3.000
 DGA  HA62  CA6  CA5   108.62  3.000
 DGA  HA61  CA6  CA5   109.71  3.000
 DGA  CA7   CA6  CA5   113.05  3.000
 DGA  HA72  CA7  HA71  105.65  3.000
 DGA  HA72  CA7  CA8   109.77  3.000
 DGA  HA71  CA7  CA8   108.84  3.000
 DGA  HA72  CA7  CA6   109.11  3.000
 DGA  HA71  CA7  CA6   109.03  3.000
 DGA  CA8   CA7  CA6   114.10  3.000
 DGA  HA82  CA8  HA81  105.99  3.000
 DGA  HA82  CA8  CA9   108.82  3.000
 DGA  HA81  CA8  CA9   108.82  3.000
 DGA  HA82  CA8  CA7   109.15  3.000
 DGA  HA81  CA8  CA7   108.72  3.000
 DGA  CA9   CA8  CA7   114.96  3.000
 DGA  HA92  CA9  HA91  105.67  3.000
 DGA  HA92  CA9  CAA   109.07  3.000
 DGA  HA91  CA9  CAA   109.28  3.000
 DGA  HA92  CA9  CA8   108.55  3.000
 DGA  HA91  CA9  CA8   109.94  3.000
 DGA  CAA   CA9  CA8   114.00  3.000
 DGA  HAT2  CAA  HAT1  106.02  3.000
 DGA  HAT2  CAA  CBA   109.49  3.000
 DGA  HAT1  CAA  CBA   108.62  3.000
 DGA  HAT2  CAA  CA9   109.39  3.000
 DGA  HAT1  CAA  CA9   109.79  3.000
 DGA  CBA   CAA  CA9   113.26  3.000
 DGA  HAE2  CBA  HAE1  106.11  3.000
 DGA  HAE2  CBA  CCA   109.39  3.000
 DGA  HAE1  CBA  CCA   109.42  3.000
 DGA  HAE2  CBA  CAA   109.12  3.000
 DGA  HAE1  CBA  CAA   109.60  3.000
 DGA  CCA   CBA  CAA   112.97  3.000
 DGA  HAW2  CCA  HAW1  106.02  3.000
 DGA  HAW2  CCA  CDA   109.16  3.000
 DGA  HAW1  CCA  CDA   109.31  3.000
 DGA  HAW2  CCA  CBA   109.25  3.000
 DGA  HAW1  CCA  CBA   109.22  3.000
 DGA  CDA   CCA  CBA   113.60  3.000
 DGA  HAH2  CDA  HAH1  106.11  3.000
 DGA  HAH2  CDA  CEA   109.46  3.000
 DGA  HAH1  CDA  CEA   109.25  3.000
 DGA  HAH2  CDA  CCA   109.30  3.000
 DGA  HAH1  CDA  CCA   109.49  3.000
 DGA  CEA   CDA  CCA   113.01  3.000
 DGA  HAF2  CEA  HAF1  105.80  3.000
 DGA  HAF2  CEA  CFA   109.22  3.000
 DGA  HAF1  CEA  CFA   109.26  3.000
 DGA  HAF2  CEA  CDA   109.15  3.000
 DGA  HAF1  CEA  CDA   109.42  3.000
 DGA  CFA   CEA  CDA   113.70  3.000
 DGA  HAN2  CFA  HAN1  106.12  3.000
 DGA  HAN2  CFA  CGA   109.64  3.000
 DGA  HAN1  CFA  CGA   109.22  3.000
 DGA  HAN2  CFA  CEA   109.43  3.000
 DGA  HAN1  CFA  CEA   109.44  3.000
 DGA  CGA   CFA  CEA   112.77  3.000
 DGA  HAS2  CGA  HAS1  105.63  3.000
 DGA  HAS2  CGA  CHA   108.93  3.000
 DGA  HAS1  CGA  CHA   109.45  3.000
 DGA  HAS2  CGA  CFA   108.92  3.000
 DGA  HAS1  CGA  CFA   109.52  3.000
 DGA  CHA   CGA  CFA   114.05  3.000
 DGA  HAV2  CHA  HAV1  106.10  3.000
 DGA  HAV2  CHA  CIA   109.56  3.000
 DGA  HAV1  CHA  CIA   109.64  3.000
 DGA  HAV2  CHA  CGA   109.34  3.000
 DGA  HAV1  CHA  CGA   109.51  3.000
 DGA  CIA   CHA  CGA   112.48  3.000
 DGA  HAG3  CIA  HAG2  107.31  3.000
 DGA  HAG3  CIA  HAG1  107.71  3.000
 DGA  HAG2  CIA  HAG1  107.64  3.000
 DGA  HAG3  CIA  CHA   111.15  3.000
 DGA  HAG2  CIA  CHA   111.01  3.000
 DGA  HAG1  CIA  CHA   111.83  3.000
 DGA  OG2   CB1  OB1   123.57  3.000
 DGA  OG2   CB1  CB2   110.98  3.000
 DGA  OB1   CB1  CB2   125.45  3.000
 DGA  HB22  CB2  HB21  105.56  3.000
 DGA  HB22  CB2  CB3   110.57  3.000
 DGA  HB21  CB2  CB3   110.29  3.000
 DGA  HB22  CB2  CB1   108.49  3.000
 DGA  HB21  CB2  CB1   107.64  3.000
 DGA  CB3   CB2  CB1   113.91  3.000
 DGA  HB32  CB3  HB31  106.61  3.000
 DGA  HB32  CB3  CB4   109.38  3.000
 DGA  HB31  CB3  CB4   109.57  3.000
 DGA  HB32  CB3  CB2   109.69  3.000
 DGA  HB31  CB3  CB2   109.94  3.000
 DGA  CB4   CB3  CB2   111.53  3.000
 DGA  HB42  CB4  HB41  106.06  3.000
 DGA  HB42  CB4  CB5   109.19  3.000
 DGA  HB41  CB4  CB5   109.33  3.000
 DGA  HB42  CB4  CB3   109.23  3.000
 DGA  HB41  CB4  CB3   109.42  3.000
 DGA  CB5   CB4  CB3   113.35  3.000
 DGA  HB52  CB5  HB51  106.16  3.000
 DGA  HB52  CB5  CB6   109.32  3.000
 DGA  HB51  CB5  CB6   109.56  3.000
 DGA  HB52  CB5  CB4   109.40  3.000
 DGA  HB51  CB5  CB4   109.47  3.000
 DGA  CB6   CB5  CB4   112.71  3.000
 DGA  HB62  CB6  HB61  106.08  3.000
 DGA  HB62  CB6  CB7   109.16  3.000
 DGA  HB61  CB6  CB7   109.93  3.000
 DGA  HB62  CB6  CB5   109.30  3.000
 DGA  HB61  CB6  CB5   108.69  3.000
 DGA  CB7   CB6  CB5   113.42  3.000
 DGA  HB72  CB7  HB71  106.00  3.000
 DGA  HB72  CB7  CB8   108.99  3.000
 DGA  HB71  CB7  CB8   109.29  3.000
 DGA  HB72  CB7  CB6   108.85  3.000
 DGA  HB71  CB7  CB6   109.39  3.000
 DGA  CB8   CB7  CB6   114.00  3.000
 DGA  HB82  CB8  HB81  106.04  3.000
 DGA  HB82  CB8  CB9   108.73  3.000
 DGA  HB81  CB8  CB9   109.36  3.000
 DGA  HB82  CB8  CB7   109.09  3.000
 DGA  HB81  CB8  CB7   109.27  3.000
 DGA  CB9   CB8  CB7   114.03  3.000
 DGA  HB92  CB9  HB91  106.12  3.000
 DGA  HB92  CB9  CAB   109.28  3.000
 DGA  HB91  CB9  CAB   108.91  3.000
 DGA  HB92  CB9  CB8   109.07  3.000
 DGA  HB91  CB9  CB8   109.91  3.000
 DGA  CAB   CB9  CB8   113.30  3.000
 DGA  HBT2  CAB  HBT1  106.12  3.000
 DGA  HBT2  CAB  CBB   109.27  3.000
 DGA  HBT1  CAB  CBB   109.35  3.000
 DGA  HBT2  CAB  CB9   109.58  3.000
 DGA  HBT1  CAB  CB9   109.34  3.000
 DGA  CBB   CAB  CB9   112.94  3.000
 DGA  HBE2  CBB  HBE1  106.09  3.000
 DGA  HBE2  CBB  CCB   109.14  3.000
 DGA  HBE1  CBB  CCB   109.42  3.000
 DGA  HBE2  CBB  CAB   109.14  3.000
 DGA  HBE1  CBB  CAB   109.22  3.000
 DGA  CCB   CBB  CAB   113.56  3.000
 DGA  HBW2  CCB  HBW1  106.19  3.000
 DGA  HBW2  CCB  CDB   109.14  3.000
 DGA  HBW1  CCB  CDB   109.42  3.000
 DGA  HBW2  CCB  CBB   109.14  3.000
 DGA  HBW1  CCB  CBB   109.70  3.000
 DGA  CDB   CCB  CBB   113.01  3.000
 DGA  HBH2  CDB  HBH1  105.99  3.000
 DGA  HBH2  CDB  CEB   109.21  3.000
 DGA  HBH1  CDB  CEB   109.52  3.000
 DGA  HBH2  CDB  CCB   109.01  3.000
 DGA  HBH1  CDB  CCB   109.49  3.000
 DGA  CEB   CDB  CCB   113.36  3.000
 DGA  HBF2  CEB  HBF1  105.97  3.000
 DGA  HBF2  CEB  CFB   109.55  3.000
 DGA  HBF1  CEB  CFB   109.04  3.000
 DGA  HBF2  CEB  CDB   109.65  3.000
 DGA  HBF1  CEB  CDB   109.15  3.000
 DGA  CFB   CEB  CDB   113.21  3.000
 DGA  HBN2  CFB  HBN1  106.04  3.000
 DGA  HBN2  CFB  CGB   109.24  3.000
 DGA  HBN1  CFB  CGB   109.55  3.000
 DGA  HBN2  CFB  CEB   109.10  3.000
 DGA  HBN1  CFB  CEB   109.41  3.000
 DGA  CGB   CFB  CEB   113.24  3.000
 DGA  HBS2  CGB  HBS1  106.04  3.000
 DGA  HBS2  CGB  CHB   109.26  3.000
 DGA  HBS1  CGB  CHB   109.13  3.000
 DGA  HBS2  CGB  CFB   109.45  3.000
 DGA  HBS1  CGB  CFB   109.30  3.000
 DGA  CHB   CGB  CFB   113.39  3.000
 DGA  HBV2  CHB  HBV1  106.09  3.000
 DGA  HBV2  CHB  CIB   109.57  3.000
 DGA  HBV1  CHB  CIB   109.68  3.000
 DGA  HBV2  CHB  CGB   109.25  3.000
 DGA  HBV1  CHB  CGB   109.22  3.000
 DGA  CIB   CHB  CGB   112.82  3.000
 DGA  HBG3  CIB  HBG2  107.46  3.000
 DGA  HBG3  CIB  HBG1  107.57  3.000
 DGA  HBG2  CIB  HBG1  107.55  3.000
 DGA  HBG3  CIB  CHB   111.25  3.000
 DGA  HBG2  CIB  CHB   111.11  3.000
 DGA  HBG1  CIB  CHB   111.70  3.000
 DGA  CG1   OG1  CA1   118.96  3.000
 DGA  HG12  CG1  HG11  107.92  3.000
 DGA  HG12  CG1  CG2   111.17  3.000
 DGA  HG11  CG1  CG2   109.31  3.000
 DGA  HG12  CG1  OG1   111.32  3.000
 DGA  HG11  CG1  OG1   106.58  3.000
 DGA  CG2   CG1  OG1   110.38  3.000
 DGA  HG2   CG2  CG3   109.03  3.000
 DGA  HG2   CG2  OG2   110.74  3.000
 DGA  CG3   CG2  OG2   106.89  3.000
 DGA  HG2   CG2  CG1   107.72  3.000
 DGA  CG3   CG2  CG1   112.29  3.000
 DGA  OG2   CG2  CG1   110.19  3.000
 DGA  CG2   OG2  CB1   119.55  3.000
 DGA  HG32  CG3  HG31  107.05  3.000
 DGA  HG32  CG3  OXT   111.92  3.000
 DGA  HG31  CG3  OXT   111.91  3.000
 DGA  HG32  CG3  CG2   110.00  3.000
 DGA  HG31  CG3  CG2   107.33  3.000
 DGA  OXT   CG3  CG2   108.53  3.000
 DGA  HXT   OXT  CG3   108.05  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_01  CA4   CA3  CA2  CA1  -173.90  30.0  3
 DGA  Var_02  CG2   CG1  OG1  CA1    93.91  30.0  3
 DGA  Var_03  CA5   CA4  CA3  CA2  -177.52  30.0  3
 DGA  Var_04  OA1   CA1  CA2  CA3    23.43  30.0  1
 DGA  Var_05  CA6   CA5  CA4  CA3  -174.74  30.0  3
 DGA  Var_06  CA7   CA6  CA5  CA4  -178.47  30.0  3
 DGA  Var_07  CA8   CA7  CA6  CA5  -177.60  30.0  3
 DGA  Var_08  CA9   CA8  CA7  CA6    59.54  30.0  3
 DGA  Var_09  CAA   CA9  CA8  CA7    57.03  30.0  3
 DGA  Var_10  CBA   CAA  CA9  CA8   178.28  30.0  3
 DGA  Var_11  CCA   CBA  CAA  CA9   179.66  30.0  3
 DGA  Var_12  CDA   CCA  CBA  CAA  -177.92  30.0  3
 DGA  Var_13  CEA   CDA  CCA  CBA  -178.98  30.0  3
 DGA  Var_14  CFA   CEA  CDA  CCA  -178.67  30.0  3
 DGA  Var_15  CGA   CFA  CEA  CDA  -177.85  30.0  3
 DGA  Var_16  CHA   CGA  CFA  CEA   179.57  30.0  3
 DGA  Var_17  CIA   CHA  CGA  CFA  -179.03  30.0  3
 DGA  Var_18  CB4   CB3  CB2  CB1   178.73  30.0  3
 DGA  Var_19  CB5   CB4  CB3  CB2  -179.90  30.0  3
 DGA  Var_20  OB1   CB1  CB2  CB3    12.82  30.0  2
 DGA  Var_21  CB6   CB5  CB4  CB3   178.33  30.0  3
 DGA  Var_22  CB7   CB6  CB5  CB4  -179.91  30.0  3
 DGA  Var_23  CB8   CB7  CB6  CB5  -179.12  30.0  3
 DGA  Var_24  CB9   CB8  CB7  CB6   -65.68  30.0  3
 DGA  Var_25  CAB   CB9  CB8  CB7  -178.58  30.0  3
 DGA  Var_26  CBB   CAB  CB9  CB8   179.48  30.0  3
 DGA  Var_27  CCB   CBB  CAB  CB9   179.12  30.0  3
 DGA  Var_28  CDB   CCB  CBB  CAB   178.39  30.0  3
 DGA  Var_29  CEB   CDB  CCB  CBB   177.17  30.0  3
 DGA  Var_30  CFB   CEB  CDB  CCB  -175.20  30.0  3
 DGA  Var_31  CGB   CFB  CEB  CDB   177.85  30.0  3
 DGA  Var_32  CHB   CGB  CFB  CEB   179.58  30.0  3
 DGA  Var_33  CIB   CHB  CGB  CFB   179.60  30.0  3
 DGA  Var_34  HAG1  CIA  CHA  CGA   178.19  30.0  3
 DGA  Var_35  HBG1  CIB  CHB  CGB   179.02  30.0  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

