# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jul 10 22:35:32 2020
#   Inital geometry file: a 234 line input string
#   Ligand name: "(9S,12S)-9-(1-methylethyl)-N-[(8S,11S)-8-[(1S)-1-methylpropyl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-7,10-dioxo-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxamide"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OCCCNC1=O)cc2)NC(=O)[C@@H]3Cc4ccc(OCCCCC(=O)N[C@@H](C(C)C)C(=O)N3)cc4
#
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
 DRR  DRR  "(9S,12S)-9-(1-methylethyl)-N-[(8S,11S)-8-[(1S)-1-methylpropyl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-7,10-dioxo-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxamide"
  ligand  100  49  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_DRR
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
 DRR  CBR   C  CH3   0  -0.676   0.5678   2.8864  -2.9144
 DRR  CBQ   C  CH2   0  -0.447  -0.1123   2.2858  -1.6916
 DRR  CBO   C  CH1   0  -0.247  -1.6212   2.5378  -1.6493
 DRR  CBP   C  CH3   0  -0.679  -1.9203   4.0144  -1.3907
 DRR  CBN   C  CH1   0  -0.164  -2.3016   1.6835  -0.5642
 DRR  NBM   N  NH1   0  -0.641  -2.0643   0.2527  -0.6495
 DRR  CBK   C  C     0   0.557  -2.0689  -0.5475  -1.7268
 DRR  OBL   O  O     0  -0.476  -2.3209  -0.2026  -2.8676
 DRR  CBS   C  C     0   0.584  -3.8025   1.9926  -0.5204
 DRR  OBT   O  O     0  -0.476  -4.5221   1.8024  -1.4862
 DRR  NBU   N  NH1   0  -0.631  -4.2342   2.5284   0.6329
 DRR  CBV   C  CH2   0  -0.316  -5.5754   3.0469   0.8231
 DRR  CBW   C  CH2   0  -0.481  -6.6449   1.9667   0.9346
 DRR  CBJ   C  CH2   0  -0.185  -6.4664   1.0722   2.1600
 DRR  OBI   O  O2    0  -0.507  -6.8756  -0.2792   1.9236
 DRR  CBH   C  C     0   0.321  -5.9833  -0.9760   1.1621
 DRR  CBG   C  C1    0  -0.302  -4.8313  -1.5009   1.7396
 DRR  CBF   C  C1    0  -0.311  -3.8975  -2.1542   0.9528
 DRR  CBE   C  C1    0  -0.301  -6.2079  -1.1511  -0.1956
 DRR  CBD   C  C1    0  -0.288  -5.2517  -1.7819  -0.9772
 DRR  CBC   C  C     0   0.114  -4.0732  -2.2709  -0.4260
 DRR  CBB   C  CH2   0  -0.555  -3.0213  -2.8587  -1.3257
 DRR  CBA   C  CH1   0  -0.181  -1.7360  -2.0213  -1.4530
 DRR  NAZ   N  NH1   0  -0.675  -0.8814  -2.2277  -0.2963
 DRR  CAX   C  C     0   0.582   0.4264  -1.8852  -0.3413
 DRR  OAY   O  O     0  -0.449   0.8840  -1.1661  -1.2095
 DRR  CAN   C  CH1   0  -0.222   1.2991  -2.4902   0.7693
 DRR  CAO   C  CH2   0  -0.530   0.9326  -1.9847   2.1836
 DRR  CAP   C  C     0   0.080   1.4027  -0.5784   2.4193
 DRR  CAR   C  C1    0  -0.257   0.6954   0.5140   1.9269
 DRR  CAT   C  C1    0  -0.296   1.2449   1.7840   1.9286
 DRR  CAQ   C  C1    0  -0.315   2.6376  -0.3408   3.0202
 DRR  CAS   C  C1    0  -0.302   3.2049   0.9256   3.0213
 DRR  CAU   C  C     0   0.313   2.5306   1.9794   2.4173
 DRR  OAV   O  O2    0  -0.504   3.1297   3.1873   2.2258
 DRR  CAW   C  CH2   0  -0.165   4.1844   3.1531   1.2543
 DRR  CAC   C  CH2   0  -0.481   3.8116   2.3939  -0.0104
 DRR  CAB   C  CH2   0  -0.448   4.8748   2.4913  -1.0969
 DRR  CAA   C  CH2   0  -0.567   4.6248   1.4952  -2.2417
 DRR  CAD   C  C     0   0.541   5.1519   0.1115  -1.9181
 DRR  OAE   O  O     0  -0.483   6.3161  -0.1859  -2.1354
 DRR  N     N  NH1   0  -0.669   4.2726  -0.7397  -1.3385
 DRR  CA    C  CH1   0  -0.160   4.5690  -2.1441  -1.0741
 DRR  CB    C  CH1   0  -0.246   5.7529  -2.3794  -0.1059
 DRR  CG1   C  CH3   0  -0.683   5.7018  -1.5768   1.1873
 DRR  CG2   C  CH3   0  -0.667   5.9103  -3.8703   0.1785
 DRR  C     C  C     0   0.515   3.2825  -2.8155  -0.5947
 DRR  O     O  O     0  -0.462   2.8435  -3.8162  -1.1310
 DRR  NAM   N  NH1   0  -0.619   2.6793  -2.2309   0.4657
 DRR  HBR   H  HCH3  0   0.222   0.1455   2.4811  -3.8355
 DRR  HBRA  H  HCH3  0   0.223   0.4775   3.9719  -2.9552
 DRR  HBRB  H  HCH3  0   0.231   1.6343   2.6559  -2.9148
 DRR  HBQ   H  HCH2  0   0.258   0.0913   1.2158  -1.6746
 DRR  HBQA  H  HCH2  0   0.206   0.3476   2.6911  -0.7834
 DRR  HBO   H  HCH1  0   0.244  -2.0473   2.2636  -2.6157
 DRR  HBP   H  HCH3  0   0.218  -1.5788   4.3210  -0.3988
 DRR  HBPA  H  HCH3  0   0.244  -1.4128   4.6448  -2.1201
 DRR  HBPB  H  HCH3  0   0.240  -2.9824   4.2480  -1.4672
 DRR  HBN   H  HCH1  0   0.251  -1.8535   1.9787   0.3915
 DRR  HNBM  H  HNH1  0   0.404  -1.9263  -0.2105   0.2333
 DRR  HNBU  H  HNH1  0   0.402  -3.5762   2.6462   1.3843
 DRR  HBV   H  HCH2  0   0.256  -5.5521   3.6587   1.7250
 DRR  HBVA  H  HCH2  0   0.251  -5.8237   3.7160  -0.0034
 DRR  HBW   H  HCH2  0   0.247  -7.6240   2.4500   0.9594
 DRR  HBWA  H  HCH2  0   0.260  -6.6184   1.3741   0.0211
 DRR  HBJ   H  HCH2  0   0.218  -5.4237   1.0803   2.4968
 DRR  HBJA  H  HCH2  0   0.243  -7.0751   1.4284   2.9914
 DRR  HBG   H  H     0   0.264  -4.6641  -1.3967   2.8050
 DRR  HBF   H  H     0   0.245  -3.0196  -2.5677   1.4344
 DRR  HBE   H  H     0   0.262  -7.1168  -0.7747  -0.6473
 DRR  HBD   H  H     0   0.249  -5.4218  -1.8772  -2.0427
 DRR  HBB   H  HCH2  0   0.280  -2.7366  -3.8642  -1.0022
 DRR  HBBA  H  HCH2  0   0.280  -3.4329  -2.9730  -2.3285
 DRR  HBA   H  HCH1  0   0.290  -1.2117  -2.3687  -2.3479
 DRR  HNAZ  H  HNH1  0   0.416  -1.1224  -2.9966   0.3115
 DRR  HAN   H  HCH1  0   0.308   1.1308  -3.5701   0.7602
 DRR  HAO   H  HCH2  0   0.271  -0.1470  -2.0715   2.3194
 DRR  HAOA  H  HCH2  0   0.283   1.3944  -2.6607   2.9041
 DRR  HAR   H  H     0   0.219  -0.2844   0.3665   1.4931
 DRR  HAT   H  H     0   0.256   0.7060   2.6176   1.4957
 DRR  HAQ   H  H     0   0.268   3.1839  -1.1652   3.4635
 DRR  HAS   H  H     0   0.274   4.1895   1.0770   3.4467
 DRR  HAW   H  HCH2  0   0.245   4.4038   4.1975   1.0277
 DRR  HAWA  H  HCH2  0   0.217   5.0887   2.7176   1.6954
 DRR  HAC   H  HCH2  0   0.220   3.6477   1.3410   0.2330
 DRR  HACA  H  HCH2  0   0.244   2.8615   2.7715  -0.4014
 DRR  HAB   H  HCH2  0   0.253   4.8853   3.5015  -1.5107
 DRR  HABA  H  HCH2  0   0.240   5.8730   2.3243  -0.6810
 DRR  HAA   H  HCH2  0   0.250   3.5598   1.4708  -2.4875
 DRR  HAAA  H  HCH2  0   0.276   5.1483   1.8318  -3.1367
 DRR  HN    H  HNH1  0   0.393   3.2957  -0.4854  -1.3880
 DRR  HA    H  HCH1  0   0.281   4.8280  -2.6443  -2.0127
 DRR  HB    H  HCH1  0   0.259   6.6378  -2.0570  -0.6531
 DRR  HG1   H  HCH3  0   0.218   4.9512  -1.9568   1.8809
 DRR  HG1A  H  HCH3  0   0.246   6.6635  -1.6429   1.6973
 DRR  HG1B  H  HCH3  0   0.228   5.5033  -0.5176   1.0136
 DRR  HG2   H  HCH3  0   0.234   5.9206  -4.4577  -0.7411
 DRR  HG2A  H  HCH3  0   0.240   6.8521  -4.0548   0.6957
 DRR  HG2B  H  HCH3  0   0.223   5.1102  -4.2553   0.8143
 DRR  HNAM  H  HNH1  0   0.408   3.0490  -1.3454   0.7796

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
 DRR  CBR  CBQ   single    1.523  0.020  1.523
 DRR  CBQ  CBO   single    1.530  0.020  1.530
 DRR  CBO  CBP   single    1.529  0.020  1.529
 DRR  CBO  CBN   single    1.540  0.020  1.540
 DRR  CBN  NBM   single    1.453  0.020  1.453
 DRR  CBN  CBS   single    1.533  0.020  1.533
 DRR  NBM  CBK   single    1.342  0.020  1.342
 DRR  CBK  OBL   double    1.218  0.020  1.218
 DRR  CBK  CBA   single    1.536  0.020  1.536
 DRR  CBS  OBT   double    1.219  0.020  1.219
 DRR  CBS  NBU   single    1.343  0.020  1.343
 DRR  NBU  CBV   single    1.450  0.020  1.450
 DRR  CBV  CBW   single    1.524  0.020  1.524
 DRR  CBW  CBJ   single    1.528  0.020  1.528
 DRR  CBJ  OBI   single    1.432  0.020  1.432
 DRR  OBI  CBH   single    1.364  0.020  1.364
 DRR  CBH  CBG   aromatic  1.392  0.020  1.392
 DRR  CBH  CBE   aromatic  1.387  0.020  1.387
 DRR  CBG  CBF   aromatic  1.385  0.020  1.385
 DRR  CBF  CBC   aromatic  1.395  0.020  1.395
 DRR  CBE  CBD   aromatic  1.387  0.020  1.387
 DRR  CBD  CBC   aromatic  1.390  0.020  1.390
 DRR  CBC  CBB   single    1.504  0.020  1.504
 DRR  CBB  CBA   single    1.539  0.020  1.539
 DRR  CBA  NAZ   single    1.453  0.020  1.453
 DRR  NAZ  CAX   single    1.353  0.020  1.353
 DRR  CAX  OAY   double    1.217  0.020  1.217
 DRR  CAX  CAN   single    1.537  0.020  1.537
 DRR  CAN  CAO   single    1.546  0.020  1.546
 DRR  CAN  NAM   single    1.437  0.020  1.437
 DRR  CAO  CAP   single    1.501  0.020  1.501
 DRR  CAP  CAR   aromatic  1.391  0.020  1.391
 DRR  CAP  CAQ   aromatic  1.394  0.020  1.394
 DRR  CAR  CAT   aromatic  1.384  0.020  1.384
 DRR  CAT  CAU   aromatic  1.389  0.020  1.389
 DRR  CAQ  CAS   aromatic  1.388  0.020  1.388
 DRR  CAS  CAU   aromatic  1.389  0.020  1.389
 DRR  CAU  OAV   single    1.362  0.020  1.362
 DRR  OAV  CAW   single    1.434  0.020  1.434
 DRR  CAW  CAC   single    1.521  0.020  1.521
 DRR  CAC  CAB   single    1.523  0.020  1.523
 DRR  CAB  CAA   single    1.538  0.020  1.538
 DRR  CAA  CAD   single    1.516  0.020  1.516
 DRR  CAD  OAE   double    1.221  0.020  1.221
 DRR  CAD  N     single    1.354  0.020  1.354
 DRR  N    CA    single    1.460  0.020  1.460
 DRR  CA   CB    single    1.547  0.020  1.547
 DRR  CA   C     single    1.528  0.020  1.528
 DRR  CB   CG1   single    1.523  0.020  1.523
 DRR  CB   CG2   single    1.526  0.020  1.526
 DRR  C    O     double    1.217  0.020  1.217
 DRR  C    NAM   single    1.353  0.020  1.353
 DRR  CBR  HBR   single    0.970  0.020  1.090
 DRR  CBR  HBRA  single    0.970  0.020  1.090
 DRR  CBR  HBRB  single    0.970  0.020  1.090
 DRR  CBQ  HBQ   single    0.970  0.020  1.090
 DRR  CBQ  HBQA  single    0.970  0.020  1.090
 DRR  CBO  HBO   single    0.970  0.020  1.090
 DRR  CBP  HBP   single    0.970  0.020  1.090
 DRR  CBP  HBPA  single    0.970  0.020  1.090
 DRR  CBP  HBPB  single    0.970  0.020  1.090
 DRR  CBN  HBN   single    0.970  0.020  1.090
 DRR  NBM  HNBM  single    0.860  0.020  1.020
 DRR  NBU  HNBU  single    0.860  0.020  1.020
 DRR  CBV  HBV   single    0.970  0.020  1.090
 DRR  CBV  HBVA  single    0.970  0.020  1.090
 DRR  CBW  HBW   single    0.970  0.020  1.090
 DRR  CBW  HBWA  single    0.970  0.020  1.090
 DRR  CBJ  HBJ   single    0.970  0.020  1.090
 DRR  CBJ  HBJA  single    0.970  0.020  1.090
 DRR  CBG  HBG   single    0.930  0.020  1.080
 DRR  CBF  HBF   single    0.930  0.020  1.080
 DRR  CBE  HBE   single    0.930  0.020  1.080
 DRR  CBD  HBD   single    0.930  0.020  1.080
 DRR  CBB  HBB   single    0.970  0.020  1.090
 DRR  CBB  HBBA  single    0.970  0.020  1.090
 DRR  CBA  HBA   single    0.970  0.020  1.090
 DRR  NAZ  HNAZ  single    0.890  0.020  1.040
 DRR  CAN  HAN   single    0.970  0.020  1.090
 DRR  CAO  HAO   single    0.970  0.020  1.090
 DRR  CAO  HAOA  single    0.970  0.020  1.090
 DRR  CAR  HAR   single    0.930  0.020  1.080
 DRR  CAT  HAT   single    0.930  0.020  1.080
 DRR  CAQ  HAQ   single    0.930  0.020  1.080
 DRR  CAS  HAS   single    0.930  0.020  1.080
 DRR  CAW  HAW   single    0.970  0.020  1.090
 DRR  CAW  HAWA  single    0.970  0.020  1.090
 DRR  CAC  HAC   single    0.970  0.020  1.090
 DRR  CAC  HACA  single    0.970  0.020  1.090
 DRR  CAB  HAB   single    0.970  0.020  1.090
 DRR  CAB  HABA  single    0.970  0.020  1.090
 DRR  CAA  HAA   single    0.970  0.020  1.090
 DRR  CAA  HAAA  single    0.970  0.020  1.090
 DRR  N    HN    single    0.890  0.020  1.040
 DRR  CA   HA    single    0.970  0.020  1.090
 DRR  CB   HB    single    0.970  0.020  1.090
 DRR  CG1  HG1   single    0.970  0.020  1.090
 DRR  CG1  HG1A  single    0.970  0.020  1.090
 DRR  CG1  HG1B  single    0.970  0.020  1.090
 DRR  CG2  HG2   single    0.970  0.020  1.090
 DRR  CG2  HG2A  single    0.970  0.020  1.090
 DRR  CG2  HG2B  single    0.970  0.020  1.090
 DRR  NAM  HNAM  single    0.890  0.020  1.040

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
 DRR  HBRB  CBR  HBRA  106.94  3.000
 DRR  HBRB  CBR  HBR   107.43  3.000
 DRR  HBRA  CBR  HBR   107.83  3.000
 DRR  HBRB  CBR  CBQ   110.71  3.000
 DRR  HBRA  CBR  CBQ   112.69  3.000
 DRR  HBR   CBR  CBQ   111.00  3.000
 DRR  HBQA  CBQ  HBQ   105.78  3.000
 DRR  HBQA  CBQ  CBO   109.27  3.000
 DRR  HBQ   CBQ  CBO   110.22  3.000
 DRR  HBQA  CBQ  CBR   109.40  3.000
 DRR  HBQ   CBQ  CBR   108.45  3.000
 DRR  CBO   CBQ  CBR   113.43  3.000
 DRR  HBO   CBO  CBN   108.19  3.000
 DRR  HBO   CBO  CBP   108.43  3.000
 DRR  CBN   CBO  CBP   109.28  3.000
 DRR  HBO   CBO  CBQ   108.61  3.000
 DRR  CBN   CBO  CBQ   111.34  3.000
 DRR  CBP   CBO  CBQ   110.89  3.000
 DRR  HBPB  CBP  HBPA  106.43  3.000
 DRR  HBPB  CBP  HBP   107.94  3.000
 DRR  HBPA  CBP  HBP   107.45  3.000
 DRR  HBPB  CBP  CBO   112.69  3.000
 DRR  HBPA  CBP  CBO   110.76  3.000
 DRR  HBP   CBP  CBO   111.31  3.000
 DRR  HBN   CBN  CBS   108.73  3.000
 DRR  HBN   CBN  NBM   104.46  3.000
 DRR  CBS   CBN  NBM   111.11  3.000
 DRR  HBN   CBN  CBO   106.53  3.000
 DRR  CBS   CBN  CBO   109.93  3.000
 DRR  NBM   CBN  CBO   115.65  3.000
 DRR  HNBM  NBM  CBK   115.48  3.000
 DRR  HNBM  NBM  CBN   115.09  3.000
 DRR  CBK   NBM  CBN   129.33  3.000
 DRR  CBA   CBK  OBL   118.92  3.000
 DRR  CBA   CBK  NBM   115.37  3.000
 DRR  OBL   CBK  NBM   125.71  3.000
 DRR  NBU   CBS  OBT   123.56  3.000
 DRR  NBU   CBS  CBN   114.81  3.000
 DRR  OBT   CBS  CBN   121.58  3.000
 DRR  HNBU  NBU  CBV   117.73  3.000
 DRR  HNBU  NBU  CBS   118.56  3.000
 DRR  CBV   NBU  CBS   123.53  3.000
 DRR  HBVA  CBV  HBV   106.69  3.000
 DRR  HBVA  CBV  CBW   109.27  3.000
 DRR  HBV   CBV  CBW   110.62  3.000
 DRR  HBVA  CBV  NBU   109.28  3.000
 DRR  HBV   CBV  NBU   106.82  3.000
 DRR  CBW   CBV  NBU   113.90  3.000
 DRR  HBWA  CBW  HBW   106.35  3.000
 DRR  HBWA  CBW  CBJ   110.56  3.000
 DRR  HBW   CBW  CBJ   110.22  3.000
 DRR  HBWA  CBW  CBV   107.89  3.000
 DRR  HBW   CBW  CBV   108.49  3.000
 DRR  CBJ   CBW  CBV   113.06  3.000
 DRR  HBJA  CBJ  HBJ   107.12  3.000
 DRR  HBJA  CBJ  OBI   105.95  3.000
 DRR  HBJ   CBJ  OBI   109.25  3.000
 DRR  HBJA  CBJ  CBW   110.80  3.000
 DRR  HBJ   CBJ  CBW   110.69  3.000
 DRR  OBI   CBJ  CBW   112.77  3.000
 DRR  CBH   OBI  CBJ   112.79  3.000
 DRR  CBE   CBH  CBG   119.51  3.000
 DRR  CBE   CBH  OBI   120.32  3.000
 DRR  CBG   CBH  OBI   120.16  3.000
 DRR  HBG   CBG  CBF   120.00  3.000
 DRR  HBG   CBG  CBH   119.97  3.000
 DRR  CBF   CBG  CBH   120.02  3.000
 DRR  HBF   CBF  CBC   120.64  3.000
 DRR  HBF   CBF  CBG   118.28  3.000
 DRR  CBC   CBF  CBG   121.07  3.000
 DRR  HBE   CBE  CBD   120.13  3.000
 DRR  HBE   CBE  CBH   120.03  3.000
 DRR  CBD   CBE  CBH   119.83  3.000
 DRR  HBD   CBD  CBC   119.49  3.000
 DRR  HBD   CBD  CBE   119.09  3.000
 DRR  CBC   CBD  CBE   121.41  3.000
 DRR  CBB   CBC  CBD   119.57  3.000
 DRR  CBB   CBC  CBF   122.40  3.000
 DRR  CBD   CBC  CBF   118.00  3.000
 DRR  HBBA  CBB  HBB   105.90  3.000
 DRR  HBBA  CBB  CBA   107.23  3.000
 DRR  HBB   CBB  CBA   107.89  3.000
 DRR  HBBA  CBB  CBC   109.10  3.000
 DRR  HBB   CBB  CBC   111.37  3.000
 DRR  CBA   CBB  CBC   114.89  3.000
 DRR  HBA   CBA  NAZ   108.93  3.000
 DRR  HBA   CBA  CBB   107.17  3.000
 DRR  NAZ   CBA  CBB   110.37  3.000
 DRR  HBA   CBA  CBK   105.24  3.000
 DRR  NAZ   CBA  CBK   113.94  3.000
 DRR  CBB   CBA  CBK   110.85  3.000
 DRR  HNAZ  NAZ  CAX   116.35  3.000
 DRR  HNAZ  NAZ  CBA   116.56  3.000
 DRR  CAX   NAZ  CBA   120.41  3.000
 DRR  CAN   CAX  OAY   122.33  3.000
 DRR  CAN   CAX  NAZ   115.17  3.000
 DRR  OAY   CAX  NAZ   122.49  3.000
 DRR  HAN   CAN  NAM   108.93  3.000
 DRR  HAN   CAN  CAO   107.11  3.000
 DRR  NAM   CAN  CAO   111.23  3.000
 DRR  HAN   CAN  CAX   107.19  3.000
 DRR  NAM   CAN  CAX   108.77  3.000
 DRR  CAO   CAN  CAX   113.44  3.000
 DRR  HAOA  CAO  HAO   106.70  3.000
 DRR  HAOA  CAO  CAP   110.13  3.000
 DRR  HAO   CAO  CAP   111.38  3.000
 DRR  HAOA  CAO  CAN   107.54  3.000
 DRR  HAO   CAO  CAN   108.81  3.000
 DRR  CAP   CAO  CAN   112.07  3.000
 DRR  CAQ   CAP  CAR   117.98  3.000
 DRR  CAQ   CAP  CAO   120.32  3.000
 DRR  CAR   CAP  CAO   121.37  3.000
 DRR  HAR   CAR  CAT   119.04  3.000
 DRR  HAR   CAR  CAP   119.69  3.000
 DRR  CAT   CAR  CAP   121.21  3.000
 DRR  HAT   CAT  CAU   119.53  3.000
 DRR  HAT   CAT  CAR   120.55  3.000
 DRR  CAU   CAT  CAR   119.80  3.000
 DRR  HAQ   CAQ  CAS   119.20  3.000
 DRR  HAQ   CAQ  CAP   119.55  3.000
 DRR  CAS   CAQ  CAP   121.20  3.000
 DRR  HAS   CAS  CAU   120.39  3.000
 DRR  HAS   CAS  CAQ   119.96  3.000
 DRR  CAU   CAS  CAQ   119.57  3.000
 DRR  OAV   CAU  CAS   121.36  3.000
 DRR  OAV   CAU  CAT   118.84  3.000
 DRR  CAS   CAU  CAT   119.70  3.000
 DRR  CAW   OAV  CAU   113.42  3.000
 DRR  HAWA  CAW  HAW   107.33  3.000
 DRR  HAWA  CAW  CAC   109.78  3.000
 DRR  HAW   CAW  CAC   110.75  3.000
 DRR  HAWA  CAW  OAV   110.09  3.000
 DRR  HAW   CAW  OAV   105.41  3.000
 DRR  CAC   CAW  OAV   113.25  3.000
 DRR  HACA  CAC  HAC   106.36  3.000
 DRR  HACA  CAC  CAB   109.21  3.000
 DRR  HAC   CAC  CAB   108.97  3.000
 DRR  HACA  CAC  CAW   109.72  3.000
 DRR  HAC   CAC  CAW   109.41  3.000
 DRR  CAB   CAC  CAW   112.95  3.000
 DRR  HABA  CAB  HAB   106.05  3.000
 DRR  HABA  CAB  CAA   109.41  3.000
 DRR  HAB   CAB  CAA   108.58  3.000
 DRR  HABA  CAB  CAC   110.85  3.000
 DRR  HAB   CAB  CAC   109.65  3.000
 DRR  CAA   CAB  CAC   112.09  3.000
 DRR  HAAA  CAA  HAA   106.86  3.000
 DRR  HAAA  CAA  CAD   106.87  3.000
 DRR  HAA   CAA  CAD   111.49  3.000
 DRR  HAAA  CAA  CAB   109.46  3.000
 DRR  HAA   CAA  CAB   109.89  3.000
 DRR  CAD   CAA  CAB   112.08  3.000
 DRR  N     CAD  OAE   122.83  3.000
 DRR  N     CAD  CAA   116.07  3.000
 DRR  OAE   CAD  CAA   121.06  3.000
 DRR  HN    N    CA    116.57  3.000
 DRR  HN    N    CAD   116.65  3.000
 DRR  CA    N    CAD   123.40  3.000
 DRR  HA    CA   C     105.51  3.000
 DRR  HA    CA   CB    106.62  3.000
 DRR  C     CA   CB    112.39  3.000
 DRR  HA    CA   N     109.41  3.000
 DRR  C     CA   N     107.97  3.000
 DRR  CB    CA   N     114.53  3.000
 DRR  HB    CB   CG2   107.40  3.000
 DRR  HB    CB   CG1   107.33  3.000
 DRR  CG2   CB   CG1   111.11  3.000
 DRR  HB    CB   CA    105.20  3.000
 DRR  CG2   CB   CA    110.13  3.000
 DRR  CG1   CB   CA    115.18  3.000
 DRR  HG1B  CG1  HG1A  107.07  3.000
 DRR  HG1B  CG1  HG1   108.31  3.000
 DRR  HG1A  CG1  HG1   106.77  3.000
 DRR  HG1B  CG1  CB    112.48  3.000
 DRR  HG1A  CG1  CB    109.61  3.000
 DRR  HG1   CG1  CB    112.31  3.000
 DRR  HG2B  CG2  HG2A  107.28  3.000
 DRR  HG2B  CG2  HG2   107.93  3.000
 DRR  HG2A  CG2  HG2   107.49  3.000
 DRR  HG2B  CG2  CB    112.17  3.000
 DRR  HG2A  CG2  CB    110.05  3.000
 DRR  HG2   CG2  CB    111.70  3.000
 DRR  NAM   C    O     122.67  3.000
 DRR  NAM   C    CA    115.56  3.000
 DRR  O     C    CA    121.77  3.000
 DRR  HNAM  NAM  C     117.35  3.000
 DRR  HNAM  NAM  CAN   116.38  3.000
 DRR  C     NAM  CAN   121.07  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
 DRR  CONST_01  CBC   CBF  CBG  CBH     0.00   0.0  0
 DRR  CONST_02  CBC   CBD  CBE  CBH     0.00   0.0  0
 DRR  CONST_03  CBD   CBE  CBH  CBG     0.00   0.0  0
 DRR  CONST_04  CBD   CBC  CBF  CBG     0.00   0.0  0
 DRR  CONST_05  CBE   CBH  CBG  CBF     0.00   0.0  0
 DRR  CONST_06  CBE   CBD  CBC  CBF     0.00   0.0  0
 DRR  CONST_07  CAU   CAT  CAR  CAP     0.00   0.0  0
 DRR  CONST_08  CAU   CAS  CAQ  CAP     0.00   0.0  0
 DRR  CONST_09  CAS   CAQ  CAP  CAR     0.00   0.0  0
 DRR  CONST_10  CAS   CAU  CAT  CAR     0.00   0.0  0
 DRR  CONST_11  CAQ   CAP  CAR  CAT     0.00   0.0  0
 DRR  CONST_12  CAQ   CAS  CAU  CAT     0.00   0.0  0
 DRR  CONST_13  CBA   CBK  NBM  CBN   180.00   0.0  0
 DRR  CONST_14  CBV   NBU  CBS  CBN   180.00   0.0  0
 DRR  CONST_16  CA    N    CAD  CAA   180.00   0.0  0
 DRR  CONST_17  OBL   CBK  NBM  CBN     0.00   0.0  0
 DRR  CONST_18  CBV   NBU  CBS  OBT     0.00   0.0  0
 DRR  CONST_20  CA    N    CAD  OAE     0.00   0.0  0
 DRR  CONST_21  HBG   CBG  CBH  OBI     0.00   0.0  0
 DRR  CONST_22  HBE   CBE  CBH  OBI     0.00   0.0  0
 DRR  CONST_23  HBF   CBF  CBG  CBH   180.00   0.0  0
 DRR  CONST_24  HBD   CBD  CBE  CBH   180.00   0.0  0
 DRR  CONST_25  HAR   CAR  CAP  CAO     0.00   0.0  0
 DRR  CONST_26  HAQ   CAQ  CAP  CAO     0.00   0.0  0
 DRR  CONST_27  HAT   CAT  CAR  CAP   180.00   0.0  0
 DRR  CONST_28  HAS   CAS  CAQ  CAP   180.00   0.0  0
 DRR  CONST_29  HNBU  NBU  CBS  CBN     0.00   0.0  0
 DRR  CONST_30  HNBM  NBM  CBK  CBA     0.00   0.0  0
 DRR  CONST_32  HNAM  NAM  C    CA      0.00   0.0  0
 DRR  CONST_34  OAY   CAX  NAZ  CBA     0.00   0.0  0
 DRR  CONST_35  HNAZ  NAZ  CAX  CAN     0.00   0.0  0
 DRR  Var_01    CBW   CBV  NBU  CBS    73.37  30.0  1
 DRR  Var_02    CBJ   CBW  CBV  NBU    63.84  30.0  1
 DRR  Var_03    OBI   CBJ  CBW  CBV  -146.30  30.0  1
 DRR  Var_04    CBG   CBH  OBI  CBJ    79.62  30.0  1
 DRR  Var_05    CBA   CBB  CBC  CBF   -67.38  30.0  1
 DRR  Var_06    CAR   CAP  CAO  CAN    79.66  30.0  1
 DRR  Var_07    CAC   CAW  OAV  CAU    45.55  30.0  1
 DRR  Var_08    CAB   CAC  CAW  OAV   173.65  30.0  1
 DRR  Var_09    CAA   CAB  CAC  CAW   168.17  30.0  1
 DRR  Var_10    CAD   CAA  CAB  CAC   -82.69  30.0  1
 DRR  Var_11    N     CAD  CAA  CAB    91.99  30.0  1
 DRR  Var_12    HG1   CG1  CB   CA     73.54  30.0  3
 DRR  Var_13    HG2   CG2  CB   CA     49.60  30.0  3
 DRR  Var_14    HBR   CBR  CBQ  CBO   -59.12  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
 DRR  chir_01  CBO  CBQ  CBP  CBN  positiv
 DRR  chir_02  CBN  NBM  CBO  CBS  negativ
 DRR  chir_03  CBA  NAZ  CBB  CBK  negativ
 DRR  chir_04  CAN  NAM  CAX  CAO  positiv
 DRR  chir_05  CA   N    CB   C    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
 DRR  plan-1  OBI   0.020
 DRR  plan-1  CBH   0.020
 DRR  plan-1  CBG   0.020
 DRR  plan-1  CBF   0.020
 DRR  plan-1  CBE   0.020
 DRR  plan-1  CBD   0.020
 DRR  plan-1  CBC   0.020
 DRR  plan-1  CBB   0.020
 DRR  plan-1  HBG   0.020
 DRR  plan-1  HBF   0.020
 DRR  plan-1  HBE   0.020
 DRR  plan-1  HBD   0.020
 DRR  plan-2  CAO   0.020
 DRR  plan-2  CAP   0.020
 DRR  plan-2  CAR   0.020
 DRR  plan-2  CAT   0.020
 DRR  plan-2  CAQ   0.020
 DRR  plan-2  CAS   0.020
 DRR  plan-2  CAU   0.020
 DRR  plan-2  OAV   0.020
 DRR  plan-2  HAR   0.020
 DRR  plan-2  HAT   0.020
 DRR  plan-2  HAQ   0.020
 DRR  plan-2  HAS   0.020
 DRR  plan-3  CBN   0.020
 DRR  plan-3  NBM   0.020
 DRR  plan-3  CBK   0.020
 DRR  plan-3  OBL   0.020
 DRR  plan-3  CBA   0.020
 DRR  plan-3  HNBM  0.020
 DRR  plan-4  CBN   0.020
 DRR  plan-4  CBS   0.020
 DRR  plan-4  OBT   0.020
 DRR  plan-4  NBU   0.020
 DRR  plan-4  CBV   0.020
 DRR  plan-4  HNBU  0.020
 DRR  plan-5  CBA   0.020
 DRR  plan-5  NAZ   0.020
 DRR  plan-5  CAX   0.020
 DRR  plan-5  OAY   0.020
 DRR  plan-5  CAN   0.020
 DRR  plan-5  HNAZ  0.020
 DRR  plan-6  CAA   0.020
 DRR  plan-6  CAD   0.020
 DRR  plan-6  OAE   0.020
 DRR  plan-6  N     0.020
 DRR  plan-6  CA    0.020
 DRR  plan-6  HN    0.020
 DRR  plan-7  CAN   0.020
 DRR  plan-7  CA    0.020
 DRR  plan-7  C     0.020
 DRR  plan-7  O     0.020
 DRR  plan-7  NAM   0.020
 DRR  plan-7  HNAM  0.020

