# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun  1 20:45:53 2020
#   Inital geometry file: a 261 line input string
#   Ligand name: "N-methyl-L-valyl-N-[(3R,4S,5S)-1-{(2S)-2-[(1R,2R)-3-{[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl}-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c2ccccc2)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C
#
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
 4Q5  4Q5  "N-methyl-L-valyl-N-[(3R,4S,5S)-1-{(2S)-2-[(1R,2R)-3-{[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl}-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide"
  peptide  118  51  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4Q5
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
 4Q5  N    N  NH1   0  -0.595    9.4064  -2.7289  -0.1260
 4Q5  CAH  C  CH3   0  -0.521   10.1847  -3.6539   0.6705
 4Q5  CA   C  CH1   0  -0.203    8.3419  -2.0267   0.5537
 4Q5  CB   C  CH1   0  -0.243    8.6910  -0.6296   1.1279
 4Q5  CG1  C  CH3   0  -0.656    9.7237  -0.7214   2.2466
 4Q5  CG2  C  CH3   0  -0.669    9.1587   0.3566   0.0608
 4Q5  C    C  C     0   0.566    7.1460  -1.8848  -0.3885
 4Q5  O    O  O     0  -0.489    7.2748  -1.7617  -1.5961
 4Q5  NAD  N  NH1   0  -0.637    5.9490  -1.8685   0.2327
 4Q5  CAE  C  CH1   0  -0.175    4.6893  -1.6521  -0.4394
 4Q5  CAF  C  C     0   0.564    3.9951  -0.4819   0.2590
 4Q5  OAP  O  O     0  -0.500    3.7779  -0.5822   1.4620
 4Q5  CAM  C  CH1   0  -0.228    3.7789  -2.8921  -0.4044
 4Q5  CAO  C  CH3   0  -0.681    2.4378  -2.5966  -1.0716
 4Q5  CAN  C  CH3   0  -0.656    4.4605  -4.0783  -1.0750
 4Q5  NAG  N  NT    0  -0.456    3.6519   0.5980  -0.4693
 4Q5  CAW  C  CH1   0   0.056    1.4045   1.5740  -0.3692
 4Q5  CAS  C  CH1   0  -0.224    3.5634   3.0263   0.0733
 4Q5  CAR  C  CH1   0  -0.096    2.8605   1.6586   0.1612
 4Q5  CAX  C  CH2   0  -0.622    0.3734   1.9130   0.7075
 4Q5  CAY  C  C     0   0.573   -1.0288   1.4763   0.3250
 4Q5  OBA  O  O2    0  -0.498    1.2478   2.3944  -1.5063
 4Q5  OBC  O  O     0  -0.497   -1.2179   0.5209  -0.4199
 4Q5  CAT  C  CH2   0  -0.410    4.9254   3.0153   0.7928
 4Q5  CAU  C  CH3   0  -0.670    6.1029   2.3627   0.0745
 4Q5  CAV  C  CH3   0  -0.682    2.7052   4.1392   0.6749
 4Q5  CAQ  C  CH3   0  -0.581    3.9029   0.6875  -1.8996
 4Q5  CBB  C  CH3   0  -0.400    0.6560   1.8184  -2.6478
 4Q5  CBF  C  CH2   0  -0.454   -3.2654   2.8737   2.6921
 4Q5  CBQ  C  CH3   0  -0.653   -5.5158   2.7510  -2.7128
 4Q5  CBI  C  CH1   0  -0.409   -5.2007   2.1666  -1.3359
 4Q5  CBP  C  CH3   0  -0.410   -2.3895   4.1703  -1.7943
 4Q5  CBJ  C  C     0   0.564   -5.4835   0.6750  -1.3672
 4Q5  NAZ  N  NR5   0  -0.481   -2.0487   2.1818   0.8426
 4Q5  CBD  C  CR15  0  -0.048   -3.4367   1.8923   0.4783
 4Q5  CBE  C  CH2   0  -0.489   -4.2618   2.5891   1.5730
 4Q5  CBG  C  CH2   0  -0.289   -1.9729   3.1416   1.9356
 4Q5  CBH  C  CH1   0   0.067   -3.7402   2.4091  -0.9339
 4Q5  OBO  O  O2    0  -0.496   -3.4732   3.7928  -0.9819
 4Q5  OBR  O  O     0  -0.497   -4.8516  -0.0758  -2.0986
 4Q5  OBT  O  OH1   0  -0.657   -8.3163  -0.6264   1.4240
 4Q5  CBS  C  CH3   0  -0.671   -8.1163  -1.2765  -1.5378
 4Q5  NBK  N  NH1   0  -0.634   -6.4690   0.2533  -0.5578
 4Q5  CBL  C  CH1   0  -0.106   -6.9673  -1.1071  -0.5475
 4Q5  CBM  C  CH1   0  -0.028   -7.3410  -1.4896   0.8954
 4Q5  CBU  C  CR16  0  -0.326   -8.9972  -3.3842   1.2866
 4Q5  CBY  C  CR16  0  -0.299   -6.7266  -3.9151   0.7412
 4Q5  CBV  C  CR16  0  -0.237   -9.3005  -4.7406   1.3270
 4Q5  CBX  C  CR16  0  -0.240   -7.0259  -5.2680   0.7836
 4Q5  CBN  C  CR6   0   0.089   -7.7096  -2.9562   0.9835
 4Q5  CBW  C  CR16  0  -0.269   -8.3193  -5.6868   1.0730
 4Q5  H11  H  HCH3  0   0.231   10.8988  -4.1655   0.0247
 4Q5  H12  H  HCH3  0   0.199   10.7490  -3.2131   1.5008
 4Q5  H13  H  HCH3  0   0.223    9.5290  -4.4183   1.0917
 4Q5  H8   H  HCH1  0   0.254    8.0283  -2.6472   1.4016
 4Q5  H4   H  HCH1  0   0.226    7.7670  -0.2357   1.5665
 4Q5  H5   H  HCH3  0   0.221   10.7031  -1.0158   1.8662
 4Q5  H6   H  HCH3  0   0.235    9.8438   0.2499   2.7293
 4Q5  H7   H  HCH3  0   0.227    9.4305  -1.4404   3.0137
 4Q5  H1   H  HCH3  0   0.238    8.4281   0.4947  -0.7353
 4Q5  H2   H  HCH3  0   0.234    9.3416   1.3336   0.5097
 4Q5  H3   H  HCH3  0   0.218   10.0987   0.0382  -0.3969
 4Q5  H9   H  HNH1  0   0.349   10.0053  -2.0939  -0.6343
 4Q5  H14  H  HNH1  0   0.395    5.9158  -2.0129   1.2305
 4Q5  H15  H  HCH1  0   0.270    4.9237  -1.4413  -1.4797
 4Q5  H16  H  HCH1  0   0.230    3.5922  -3.1437   0.6447
 4Q5  H17  H  HCH3  0   0.223    2.5705  -2.2874  -2.1108
 4Q5  H18  H  HCH3  0   0.245    1.8111  -3.4886  -1.0733
 4Q5  H19  H  HCH3  0   0.236    1.8746  -1.8147  -0.5582
 4Q5  H20  H  HCH3  0   0.233    5.3898  -4.3510  -0.5757
 4Q5  H21  H  HCH3  0   0.234    3.8079  -4.9523  -1.0534
 4Q5  H22  H  HCH3  0   0.219    4.6896  -3.8625  -2.1208
 4Q5  H36  H  HCH1  0   0.237    1.2413   0.5236  -0.6414
 4Q5  H27  H  HCH1  0   0.223    3.7387   3.2869  -0.9753
 4Q5  H26  H  HCH1  0   0.262    2.8225   1.4003   1.2195
 4Q5  H40  H  HCH2  0   0.281    0.6398   1.3934   1.6345
 4Q5  H41  H  HCH2  0   0.271    0.4038   2.9760   0.9372
 4Q5  H31  H  HCH2  0   0.223    5.1982   4.0593   0.9695
 4Q5  H32  H  HCH2  0   0.216    4.8024   2.5747   1.7879
 4Q5  H33  H  HCH3  0   0.221    6.0879   1.2752   0.1070
 4Q5  H34  H  HCH3  0   0.217    6.1444   2.6642  -0.9740
 4Q5  H35  H  HCH3  0   0.231    7.0416   2.6757   0.5342
 4Q5  H28  H  HCH3  0   0.238    3.2686   5.0731   0.6919
 4Q5  H29  H  HCH3  0   0.237    1.7997   4.3238   0.1005
 4Q5  H30  H  HCH3  0   0.218    2.4192   3.9164   1.7059
 4Q5  H23  H  HCH3  0   0.253    3.2896  -0.0085  -2.4747
 4Q5  H24  H  HCH3  0   0.279    3.6648   1.6870  -2.2465
 4Q5  H25  H  HCH3  0   0.260    4.9500   0.5114  -2.1396
 4Q5  H37  H  HCH3  0   0.215   -0.4329   1.7671  -2.5794
 4Q5  H38  H  HCH3  0   0.226    0.9175   2.4452  -3.5005
 4Q5  H39  H  HCH3  0   0.203    1.0305   0.8078  -2.8434
 4Q5  H44  H  HCH2  0   0.249   -3.5613   3.7127   3.3210
 4Q5  H45  H  HCH2  0   0.238   -3.1414   1.9997   3.3346
 4Q5  H54  H  HCH3  0   0.239   -6.5592   2.5749  -2.9776
 4Q5  H55  H  HCH3  0   0.245   -5.3522   3.8270  -2.7232
 4Q5  H56  H  HCH3  0   0.227   -4.8927   2.3011  -3.4861
 4Q5  H53  H  HCH1  0   0.258   -5.8510   2.6523  -0.6009
 4Q5  H50  H  HCH3  0   0.233   -2.3302   5.2584  -1.7783
 4Q5  H51  H  HCH3  0   0.210   -1.4348   3.7735  -1.4348
 4Q5  H52  H  HCH3  0   0.209   -2.5201   3.8515  -2.8343
 4Q5  H48  H  HCR5  0   0.258   -3.5926   0.8102   0.5061
 4Q5  H46  H  HCH2  0   0.247   -5.0998   1.9728   1.8984
 4Q5  H47  H  HCH2  0   0.245   -4.6737   3.5311   1.2077
 4Q5  H42  H  HCH2  0   0.240   -1.9434   4.1670   1.5558
 4Q5  H43  H  HCH2  0   0.261   -1.0935   2.9830   2.5566
 4Q5  H49  H  HCH1  0   0.239   -3.1014   1.8713  -1.6442
 4Q5  H59  H  HCH3  0   0.223   -8.9470  -0.6018  -1.3209
 4Q5  H60  H  HCH3  0   0.252   -7.7730  -1.0494  -2.5466
 4Q5  H61  H  HCH3  0   0.242   -8.4959  -2.2984  -1.5361
 4Q5  H57  H  HNH1  0   0.393   -6.9982   0.9418  -0.0450
 4Q5  H58  H  HCH1  0   0.262   -6.1447  -1.7540  -0.8551
 4Q5  H62  H  HCH1  0   0.265   -6.4495  -1.3278   1.5101
 4Q5  H64  H  HCR6  0   0.245   -9.7816  -2.6701   1.5025
 4Q5  H68  H  HCR6  0   0.254   -5.7119  -3.6030   0.5212
 4Q5  H65  H  HCR6  0   0.256  -10.3091  -5.0548   1.5629
 4Q5  H67  H  HCR6  0   0.256   -6.2482  -5.9967   0.5941
 4Q5  H66  H  HCR6  0   0.256   -8.5562  -6.7423   1.1065
 4Q5  H63  H  HOH1  0   0.455   -9.1170  -0.6762   0.8899

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
 4Q5  CBE  CBF  single    1.525  0.020  1.525
 4Q5  CBE  CBD  single    1.538  0.020  1.538
 4Q5  OBO  CBP  single    1.406  0.020  1.406
 4Q5  OBO  CBH  single    1.410  0.020  1.410
 4Q5  CBF  CBG  single    1.521  0.020  1.521
 4Q5  CBG  NAZ  single    1.457  0.020  1.457
 4Q5  CBQ  CBI  single    1.529  0.020  1.529
 4Q5  CBX  CBY  aromatic  1.386  0.020  1.386
 4Q5  CBX  CBW  aromatic  1.390  0.020  1.390
 4Q5  CBY  CBN  aromatic  1.394  0.020  1.394
 4Q5  CBI  CBH  single    1.534  0.020  1.534
 4Q5  CBI  CBJ  single    1.519  0.020  1.519
 4Q5  CAN  CAM  single    1.524  0.020  1.524
 4Q5  CBH  CBD  single    1.534  0.020  1.534
 4Q5  CBD  NAZ  single    1.464  0.020  1.464
 4Q5  CAO  CAM  single    1.527  0.020  1.527
 4Q5  CAM  CAE  single    1.539  0.020  1.539
 4Q5  NAZ  CAY  single    1.344  0.020  1.344
 4Q5  NBK  CBJ  single    1.343  0.020  1.343
 4Q5  NBK  CBL  single    1.449  0.020  1.449
 4Q5  CBW  CBV  aromatic  1.387  0.020  1.387
 4Q5  CBN  CBM  single    1.515  0.020  1.515
 4Q5  CBN  CBU  aromatic  1.390  0.020  1.390
 4Q5  CBJ  OBR  double    1.224  0.020  1.224
 4Q5  CBM  CBL  single    1.539  0.020  1.539
 4Q5  CBM  OBT  single    1.406  0.020  1.406
 4Q5  OBA  CBB  single    1.409  0.020  1.409
 4Q5  OBA  CAW  single    1.411  0.020  1.411
 4Q5  CAY  CAX  single    1.518  0.020  1.518
 4Q5  CAY  OBC  double    1.226  0.020  1.226
 4Q5  CBL  CBS  single    1.526  0.020  1.526
 4Q5  CAX  CAW  single    1.529  0.020  1.529
 4Q5  CAE  CAF  single    1.529  0.020  1.529
 4Q5  CAE  NAD  single    1.444  0.020  1.444
 4Q5  CAQ  NAG  single    1.455  0.020  1.455
 4Q5  CBV  CBU  aromatic  1.391  0.020  1.391
 4Q5  CAW  CAR  single    1.552  0.020  1.552
 4Q5  CAF  NAG  single    1.347  0.020  1.347
 4Q5  CAF  OAP  double    1.227  0.020  1.227
 4Q5  NAG  CAR  single    1.466  0.020  1.466
 4Q5  NAD  C    single    1.349  0.020  1.349
 4Q5  CAH  N    single    1.448  0.020  1.448
 4Q5  O    C    double    1.231  0.020  1.231
 4Q5  C    CA   single    1.525  0.021  1.525
 4Q5  CAR  CAS  single    1.540  0.020  1.540
 4Q5  N    CA   single    1.458  0.019  1.458
 4Q5  CA   CB   single    1.521  0.033  1.521
 4Q5  CAS  CAV  single    1.529  0.020  1.529
 4Q5  CAS  CAT  single    1.540  0.020  1.540
 4Q5  CAT  CAU  single    1.526  0.020  1.526
 4Q5  CB   CG2  single    1.526  0.020  1.526
 4Q5  CB   CG1  single    1.525  0.020  1.525
 4Q5  CG2  H1   single    0.970  0.020  1.090
 4Q5  CG2  H2   single    0.970  0.020  1.090
 4Q5  CG2  H3   single    0.970  0.020  1.090
 4Q5  CB   H4   single    0.970  0.020  1.090
 4Q5  CG1  H5   single    0.970  0.020  1.090
 4Q5  CG1  H6   single    0.970  0.020  1.090
 4Q5  CG1  H7   single    0.970  0.020  1.090
 4Q5  CA   H8   single    0.970  0.020  1.090
 4Q5  N    H9   single    0.890  0.020  1.040
 4Q5  CAH  H11  single    0.970  0.020  1.090
 4Q5  CAH  H12  single    0.970  0.020  1.090
 4Q5  CAH  H13  single    0.970  0.020  1.090
 4Q5  NAD  H14  single    0.860  0.020  1.020
 4Q5  CAE  H15  single    0.970  0.020  1.090
 4Q5  CAM  H16  single    0.970  0.020  1.090
 4Q5  CAO  H17  single    0.970  0.020  1.090
 4Q5  CAO  H18  single    0.970  0.020  1.090
 4Q5  CAO  H19  single    0.970  0.020  1.090
 4Q5  CAN  H20  single    0.970  0.020  1.090
 4Q5  CAN  H21  single    0.970  0.020  1.090
 4Q5  CAN  H22  single    0.970  0.020  1.090
 4Q5  CAQ  H23  single    0.970  0.020  1.090
 4Q5  CAQ  H24  single    0.970  0.020  1.090
 4Q5  CAQ  H25  single    0.970  0.020  1.090
 4Q5  CAR  H26  single    0.970  0.020  1.090
 4Q5  CAS  H27  single    0.970  0.020  1.090
 4Q5  CAV  H28  single    0.970  0.020  1.090
 4Q5  CAV  H29  single    0.970  0.020  1.090
 4Q5  CAV  H30  single    0.970  0.020  1.090
 4Q5  CAT  H31  single    0.970  0.020  1.090
 4Q5  CAT  H32  single    0.970  0.020  1.090
 4Q5  CAU  H33  single    0.970  0.020  1.090
 4Q5  CAU  H34  single    0.970  0.020  1.090
 4Q5  CAU  H35  single    0.970  0.020  1.090
 4Q5  CAW  H36  single    0.970  0.020  1.090
 4Q5  CBB  H37  single    0.970  0.020  1.090
 4Q5  CBB  H38  single    0.970  0.020  1.090
 4Q5  CBB  H39  single    0.970  0.020  1.090
 4Q5  CAX  H40  single    0.970  0.020  1.090
 4Q5  CAX  H41  single    0.970  0.020  1.090
 4Q5  CBG  H42  single    0.970  0.020  1.090
 4Q5  CBG  H43  single    0.970  0.020  1.090
 4Q5  CBF  H44  single    0.970  0.020  1.090
 4Q5  CBF  H45  single    0.970  0.020  1.090
 4Q5  CBE  H46  single    0.970  0.020  1.090
 4Q5  CBE  H47  single    0.970  0.020  1.090
 4Q5  CBD  H48  single    0.970  0.020  1.090
 4Q5  CBH  H49  single    0.970  0.020  1.090
 4Q5  CBP  H50  single    0.970  0.020  1.090
 4Q5  CBP  H51  single    0.970  0.020  1.090
 4Q5  CBP  H52  single    0.970  0.020  1.090
 4Q5  CBI  H53  single    0.970  0.020  1.090
 4Q5  CBQ  H54  single    0.970  0.020  1.090
 4Q5  CBQ  H55  single    0.970  0.020  1.090
 4Q5  CBQ  H56  single    0.970  0.020  1.090
 4Q5  NBK  H57  single    0.860  0.020  1.020
 4Q5  CBL  H58  single    0.970  0.020  1.090
 4Q5  CBS  H59  single    0.970  0.020  1.090
 4Q5  CBS  H60  single    0.970  0.020  1.090
 4Q5  CBS  H61  single    0.970  0.020  1.090
 4Q5  CBM  H62  single    0.970  0.020  1.090
 4Q5  OBT  H63  single    0.850  0.020  0.980
 4Q5  CBU  H64  single    0.930  0.020  1.080
 4Q5  CBV  H65  single    0.930  0.020  1.080
 4Q5  CBW  H66  single    0.930  0.020  1.080
 4Q5  CBX  H67  single    0.930  0.020  1.080
 4Q5  CBY  H68  single    0.930  0.020  1.080

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
 4Q5  H9   N    CA   111.59  3.000
 4Q5  H9   N    CAH  111.09  3.000
 4Q5  CA   N    CAH  116.59  3.000
 4Q5  H13  CAH  H12  107.37  3.000
 4Q5  H13  CAH  H11  107.06  3.000
 4Q5  H12  CAH  H11  107.46  3.000
 4Q5  H13  CAH  N    109.69  3.000
 4Q5  H12  CAH  N    115.88  3.000
 4Q5  H11  CAH  N    109.02  3.000
 4Q5  H8   CA   C    107.78  3.000
 4Q5  H8   CA   CB   106.74  3.000
 4Q5  C    CA   CB   110.50  1.500
 4Q5  H8   CA   N    107.42  3.000
 4Q5  CB   CA   N    110.40  1.500
 4Q5  C    CA   N    111.00  2.800
 4Q5  H4   CB   CG2  107.81  3.000
 4Q5  H4   CB   CG1  107.39  3.000
 4Q5  CG2  CB   CG1  110.13  3.000
 4Q5  H4   CB   CA   106.40  3.000
 4Q5  CG1  CB   CA   111.71  3.000
 4Q5  CG2  CB   CA   113.10  3.000
 4Q5  H7   CG1  H6   107.76  3.000
 4Q5  H7   CG1  H5   107.96  3.000
 4Q5  H6   CG1  H5   107.19  3.000
 4Q5  H7   CG1  CB   111.92  3.000
 4Q5  H6   CG1  CB   110.21  3.000
 4Q5  H5   CG1  CB   111.61  3.000
 4Q5  H3   CG2  H2   106.81  3.000
 4Q5  H3   CG2  H1   107.92  3.000
 4Q5  H2   CG2  H1   107.44  3.000
 4Q5  H3   CG2  CB   111.60  3.000
 4Q5  H2   CG2  CB   110.03  3.000
 4Q5  H1   CG2  CB   112.79  3.000
 4Q5  NAD  C    O    123.24  3.000
 4Q5  O    C    CA   120.80  1.700
 4Q5  NAD  C    CA   114.30  3.000
 4Q5  H14  NAD  CAE  116.94  3.000
 4Q5  H14  NAD  C    118.89  3.000
 4Q5  CAE  NAD  C    124.17  3.000
 4Q5  H15  CAE  CAM  107.80  3.000
 4Q5  H15  CAE  CAF  112.74  3.000
 4Q5  CAM  CAE  CAF  109.73  3.000
 4Q5  H15  CAE  NAD  106.64  3.000
 4Q5  CAF  CAE  NAD  107.34  3.000
 4Q5  CAM  CAE  NAD  112.63  3.000
 4Q5  NAG  CAF  OAP  123.42  3.000
 4Q5  OAP  CAF  CAE  117.75  3.000
 4Q5  NAG  CAF  CAE  118.82  3.000
 4Q5  H16  CAM  CAN  108.61  3.000
 4Q5  H16  CAM  CAO  108.27  3.000
 4Q5  CAN  CAM  CAO  110.56  3.000
 4Q5  H16  CAM  CAE  107.93  3.000
 4Q5  CAO  CAM  CAE  110.72  3.000
 4Q5  CAN  CAM  CAE  110.65  3.000
 4Q5  H19  CAO  H18  106.87  3.000
 4Q5  H19  CAO  H17  107.90  3.000
 4Q5  H18  CAO  H17  107.46  3.000
 4Q5  H19  CAO  CAM  112.72  3.000
 4Q5  H18  CAO  CAM  110.33  3.000
 4Q5  H17  CAO  CAM  111.33  3.000
 4Q5  H22  CAN  H21  107.63  3.000
 4Q5  H22  CAN  H20  108.02  3.000
 4Q5  H21  CAN  H20  107.48  3.000
 4Q5  H22  CAN  CAM  111.19  3.000
 4Q5  H21  CAN  CAM  110.33  3.000
 4Q5  H20  CAN  CAM  112.01  3.000
 4Q5  CAQ  NAG  CAR  118.13  3.000
 4Q5  CAR  NAG  CAF  119.01  3.000
 4Q5  CAQ  NAG  CAF  122.48  3.000
 4Q5  H36  CAW  OBA  109.88  3.000
 4Q5  H36  CAW  CAX  106.66  3.000
 4Q5  OBA  CAW  CAX  111.33  3.000
 4Q5  H36  CAW  CAR  106.05  3.000
 4Q5  CAX  CAW  CAR  112.34  3.000
 4Q5  OBA  CAW  CAR  110.36  3.000
 4Q5  H27  CAS  CAV  107.07  3.000
 4Q5  H27  CAS  CAT  107.91  3.000
 4Q5  CAV  CAS  CAT  108.52  3.000
 4Q5  H27  CAS  CAR  109.83  3.000
 4Q5  CAT  CAS  CAR  111.75  3.000
 4Q5  CAV  CAS  CAR  111.58  3.000
 4Q5  H26  CAR  CAS  106.37  3.000
 4Q5  H26  CAR  CAW  106.62  3.000
 4Q5  CAS  CAR  CAW  117.19  3.000
 4Q5  H26  CAR  NAG  105.37  3.000
 4Q5  CAS  CAR  NAG  111.81  3.000
 4Q5  CAW  CAR  NAG  108.67  3.000
 4Q5  H41  CAX  H40  106.13  3.000
 4Q5  H41  CAX  CAY  111.11  3.000
 4Q5  H40  CAX  CAY  107.55  3.000
 4Q5  H41  CAX  CAW  110.27  3.000
 4Q5  H40  CAX  CAW  109.07  3.000
 4Q5  CAY  CAX  CAW  112.45  3.000
 4Q5  NAZ  CAY  OBC  121.73  3.000
 4Q5  OBC  CAY  CAX  121.32  3.000
 4Q5  NAZ  CAY  CAX  116.94  3.000
 4Q5  CBB  OBA  CAW  117.51  3.000
 4Q5  H32  CAT  H31  105.39  3.000
 4Q5  H32  CAT  CAU  110.01  3.000
 4Q5  H31  CAT  CAU  106.97  3.000
 4Q5  H32  CAT  CAS  109.15  3.000
 4Q5  H31  CAT  CAS  106.82  3.000
 4Q5  CAU  CAT  CAS  117.74  3.000
 4Q5  H35  CAU  H34  107.02  3.000
 4Q5  H35  CAU  H33  106.62  3.000
 4Q5  H34  CAU  H33  107.78  3.000
 4Q5  H35  CAU  CAT  110.05  3.000
 4Q5  H34  CAU  CAT  111.30  3.000
 4Q5  H33  CAU  CAT  113.75  3.000
 4Q5  H30  CAV  H29  108.35  3.000
 4Q5  H30  CAV  H28  107.16  3.000
 4Q5  H29  CAV  H28  107.03  3.000
 4Q5  H30  CAV  CAS  111.70  3.000
 4Q5  H29  CAV  CAS  112.51  3.000
 4Q5  H28  CAV  CAS  109.84  3.000
 4Q5  H25  CAQ  H24  106.84  3.000
 4Q5  H25  CAQ  H23  108.73  3.000
 4Q5  H24  CAQ  H23  107.21  3.000
 4Q5  H25  CAQ  NAG  111.88  3.000
 4Q5  H24  CAQ  NAG  109.47  3.000
 4Q5  H23  CAQ  NAG  112.45  3.000
 4Q5  H39  CBB  H38  107.99  3.000
 4Q5  H39  CBB  H37  107.98  3.000
 4Q5  H38  CBB  H37  108.37  3.000
 4Q5  H39  CBB  OBA  112.23  3.000
 4Q5  H38  CBB  OBA  107.33  3.000
 4Q5  H37  CBB  OBA  112.78  3.000
 4Q5  H45  CBF  H44  107.91  3.000
 4Q5  H45  CBF  CBG  109.70  3.000
 4Q5  H44  CBF  CBG  112.47  3.000
 4Q5  H45  CBF  CBE  110.89  3.000
 4Q5  H44  CBF  CBE  112.94  3.000
 4Q5  CBG  CBF  CBE  102.89  3.000
 4Q5  H56  CBQ  H55  108.38  3.000
 4Q5  H56  CBQ  H54  107.92  3.000
 4Q5  H55  CBQ  H54  107.52  3.000
 4Q5  H56  CBQ  CBI  111.31  3.000
 4Q5  H55  CBQ  CBI  110.83  3.000
 4Q5  H54  CBQ  CBI  110.74  3.000
 4Q5  H53  CBI  CBH  108.63  3.000
 4Q5  H53  CBI  CBJ  109.81  3.000
 4Q5  CBH  CBI  CBJ  109.75  3.000
 4Q5  H53  CBI  CBQ  108.22  3.000
 4Q5  CBJ  CBI  CBQ  108.58  3.000
 4Q5  CBH  CBI  CBQ  111.83  3.000
 4Q5  H52  CBP  H51  108.08  3.000
 4Q5  H52  CBP  H50  108.12  3.000
 4Q5  H51  CBP  H50  108.04  3.000
 4Q5  H52  CBP  OBO  112.24  3.000
 4Q5  H51  CBP  OBO  112.65  3.000
 4Q5  H50  CBP  OBO  107.54  3.000
 4Q5  NBK  CBJ  OBR  123.11  3.000
 4Q5  OBR  CBJ  CBI  121.25  3.000
 4Q5  NBK  CBJ  CBI  115.64  3.000
 4Q5  CBG  NAZ  CBD  111.49  3.000
 4Q5  CBD  NAZ  CAY  121.33  3.000
 4Q5  CBG  NAZ  CAY  126.54  3.000
 4Q5  H48  CBD  CBH  109.17  3.000
 4Q5  H48  CBD  CBE  110.72  3.000
 4Q5  CBH  CBD  CBE  113.36  3.000
 4Q5  H48  CBD  NAZ  108.94  3.000
 4Q5  CBH  CBD  NAZ  110.49  3.000
 4Q5  CBE  CBD  NAZ  104.01  3.000
 4Q5  H47  CBE  H46  107.33  3.000
 4Q5  H47  CBE  CBD  110.82  3.000
 4Q5  H46  CBE  CBD  111.65  3.000
 4Q5  H47  CBE  CBF  109.34  3.000
 4Q5  H46  CBE  CBF  112.88  3.000
 4Q5  CBD  CBE  CBF  104.85  3.000
 4Q5  H43  CBG  H42  108.24  3.000
 4Q5  H43  CBG  NAZ  111.98  3.000
 4Q5  H42  CBG  NAZ  111.01  3.000
 4Q5  H43  CBG  CBF  112.16  3.000
 4Q5  H42  CBG  CBF  111.14  3.000
 4Q5  NAZ  CBG  CBF  102.29  3.000
 4Q5  H49  CBH  OBO  110.43  3.000
 4Q5  H49  CBH  CBD  108.42  3.000
 4Q5  OBO  CBH  CBD  108.93  3.000
 4Q5  H49  CBH  CBI  107.91  3.000
 4Q5  CBD  CBH  CBI  112.11  3.000
 4Q5  OBO  CBH  CBI  109.05  3.000
 4Q5  CBH  OBO  CBP  115.40  3.000
 4Q5  H63  OBT  CBM  109.66  3.000
 4Q5  H61  CBS  H60  107.85  3.000
 4Q5  H61  CBS  H59  108.30  3.000
 4Q5  H60  CBS  H59  107.15  3.000
 4Q5  H61  CBS  CBL  111.42  3.000
 4Q5  H60  CBS  CBL  109.90  3.000
 4Q5  H59  CBS  CBL  112.04  3.000
 4Q5  H57  NBK  CBL  117.19  3.000
 4Q5  H57  NBK  CBJ  118.49  3.000
 4Q5  CBL  NBK  CBJ  123.47  3.000
 4Q5  H58  CBL  CBM  107.46  3.000
 4Q5  H58  CBL  NBK  107.19  3.000
 4Q5  CBM  CBL  NBK  108.88  3.000
 4Q5  H58  CBL  CBS  108.60  3.000
 4Q5  CBM  CBL  CBS  113.45  3.000
 4Q5  NBK  CBL  CBS  111.01  3.000
 4Q5  H62  CBM  CBN  107.97  3.000
 4Q5  H62  CBM  CBL  106.98  3.000
 4Q5  CBN  CBM  CBL  110.75  3.000
 4Q5  H62  CBM  OBT  105.26  3.000
 4Q5  CBL  CBM  OBT  111.62  3.000
 4Q5  CBN  CBM  OBT  113.82  3.000
 4Q5  H64  CBU  CBN  120.77  3.000
 4Q5  H64  CBU  CBV  118.65  3.000
 4Q5  CBN  CBU  CBV  120.58  3.000
 4Q5  H68  CBY  CBN  119.81  3.000
 4Q5  H68  CBY  CBX  119.29  3.000
 4Q5  CBN  CBY  CBX  120.91  3.000
 4Q5  H65  CBV  CBW  120.08  3.000
 4Q5  H65  CBV  CBU  119.52  3.000
 4Q5  CBW  CBV  CBU  120.39  3.000
 4Q5  H67  CBX  CBW  120.14  3.000
 4Q5  H67  CBX  CBY  119.77  3.000
 4Q5  CBW  CBX  CBY  120.09  3.000
 4Q5  CBY  CBN  CBU  118.62  3.000
 4Q5  CBU  CBN  CBM  122.42  3.000
 4Q5  CBY  CBN  CBM  118.96  3.000
 4Q5  H66  CBW  CBX  120.27  3.000
 4Q5  H66  CBW  CBV  120.32  3.000
 4Q5  CBX  CBW  CBV  119.41  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
 4Q5  CONST_01  CBX  CBY  CBN  CBU     0.00   0.0  0
 4Q5  CONST_02  CBX  CBW  CBV  CBU     0.00   0.0  0
 4Q5  CONST_03  CBV  CBW  CBX  CBY     0.00   0.0  0
 4Q5  CONST_04  CBV  CBU  CBN  CBY     0.00   0.0  0
 4Q5  CONST_05  CBW  CBX  CBY  CBN     0.00   0.0  0
 4Q5  CONST_06  CBW  CBV  CBU  CBN     0.00   0.0  0
 4Q5  CONST_07  CBX  CBY  CBN  CBM   180.00   0.0  0
 4Q5  CONST_08  CBV  CBU  CBN  CBM   180.00   0.0  0
 4Q5  CONST_09  H68  CBY  CBN  CBU   180.00   0.0  0
 4Q5  CONST_10  H66  CBW  CBV  CBU   180.00   0.0  0
 4Q5  CONST_11  H64  CBU  CBN  CBY   180.00   0.0  0
 4Q5  CONST_12  H67  CBX  CBW  CBV   180.00   0.0  0
 4Q5  CONST_13  H65  CBV  CBW  CBX   180.00   0.0  0
 4Q5  CONST_14  CBG  NAZ  CAY  CAX     0.00   0.0  0
 4Q5  CONST_15  CBD  NAZ  CAY  CAX   180.00   0.0  0
 4Q5  CONST_16  CBG  NAZ  CAY  OBC   180.00   0.0  0
 4Q5  CONST_17  CBD  NAZ  CAY  OBC     0.00   0.0  0
 4Q5  CONST_18  CAE  NAD  C    CA    180.00   0.0  0
 4Q5  CONST_19  CAE  NAD  C    O       0.00   0.0  0
 4Q5  CONST_20  CAQ  NAG  CAF  CAE     0.00   0.0  0
 4Q5  CONST_21  CAR  NAG  CAF  CAE   180.00   0.0  0
 4Q5  CONST_22  CAQ  NAG  CAF  OAP   180.00   0.0  0
 4Q5  CONST_23  CAR  NAG  CAF  OAP     0.00   0.0  0
 4Q5  CONST_24  CBL  NBK  CBJ  CBI   180.00   0.0  0
 4Q5  CONST_25  CBL  NBK  CBJ  OBR     0.00   0.0  0
 4Q5  CONST_26  H14  NAD  C    CA      0.00   0.0  0
 4Q5  CONST_27  H57  NBK  CBJ  CBI     0.00   0.0  0
 4Q5  Var_01    CBD  NAZ  CBG  CBF    29.07  30.0  1
 4Q5  Var_02    CBE  CBF  CBG  NAZ   -37.56  30.0  1
 4Q5  Var_03    CBG  CBF  CBE  CBD    33.34  30.0  1
 4Q5  Var_04    NAZ  CAY  CAX  CAW  -151.86  30.0  2
 4Q5  Var_05    H11  CAH  N    CA    175.87  30.0  3
 4Q5  Var_06    H1   CG2  CB   CA     57.20  30.0  3
 4Q5  Var_07    H5   CG1  CB   CA     69.23  30.0  3
 4Q5  Var_08    H20  CAN  CAM  CAE    60.70  30.0  3
 4Q5  Var_09    H17  CAO  CAM  CAE    58.87  30.0  3
 4Q5  Var_10    H23  CAQ  NAG  CAF    68.31  30.0  3
 4Q5  Var_11    H37  CBB  OBA  CAW    79.72  30.0  3
 4Q5  Var_12    H33  CAU  CAT  CAS   -77.27  30.0  3
 4Q5  Var_13    H50  CBP  OBO  CBH   177.18  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
 4Q5  chir_01  CA   C    N    CB   negativ
 4Q5  chir_02  CAE  NAD  CAM  CAF  negativ
 4Q5  chir_03  CAW  OBA  CAX  CAR  positiv
 4Q5  chir_04  CAS  CAR  CAV  CAT  negativ
 4Q5  chir_05  CAR  NAG  CAS  CAW  negativ
 4Q5  chir_06  CBI  CBQ  CBH  CBJ  positiv
 4Q5  chir_07  CBD  NAZ  CBH  CBE  positiv
 4Q5  chir_08  CBH  OBO  CBD  CBI  negativ
 4Q5  chir_09  CBL  NBK  CBM  CBS  negativ
 4Q5  chir_10  CBM  OBT  CBL  CBN  positiv

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
 4Q5  plan-1  CBM  0.020
 4Q5  plan-1  CBU  0.020
 4Q5  plan-1  CBY  0.020
 4Q5  plan-1  CBV  0.020
 4Q5  plan-1  CBX  0.020
 4Q5  plan-1  CBN  0.020
 4Q5  plan-1  CBW  0.020
 4Q5  plan-1  H64  0.020
 4Q5  plan-1  H68  0.020
 4Q5  plan-1  H65  0.020
 4Q5  plan-1  H67  0.020
 4Q5  plan-1  H66  0.020
 4Q5  plan-2  CAE  0.020
 4Q5  plan-2  CAF  0.020
 4Q5  plan-2  OAP  0.020
 4Q5  plan-2  NAG  0.020
 4Q5  plan-2  CAR  0.020
 4Q5  plan-2  CAQ  0.020
 4Q5  plan-3  CAX  0.020
 4Q5  plan-3  CAY  0.020
 4Q5  plan-3  OBC  0.020
 4Q5  plan-3  NAZ  0.020
 4Q5  plan-3  CBD  0.020
 4Q5  plan-3  CBG  0.020
 4Q5  plan-4  CBI  0.020
 4Q5  plan-4  CBJ  0.020
 4Q5  plan-4  OBR  0.020
 4Q5  plan-4  NBK  0.020
 4Q5  plan-4  CBL  0.020
 4Q5  plan-4  H57  0.020
 4Q5  plan-5  CA   0.020
 4Q5  plan-5  C    0.020
 4Q5  plan-5  O    0.020
 4Q5  plan-5  NAD  0.020
 4Q5  plan-5  CAE  0.020
 4Q5  plan-5  H14  0.020

