# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri May 29 04:21:58 2020
#   Inital geometry file: a 265 line input string
#   Ligand name: methyl ~{N}-[(2~{S})-3,3-dimethyl-1-[2-[(4~{R})-5-[[(2~{S})-3-methyl-1-oxidanylidene-1-(prop-2-enylamino)butan-2-yl]amino]-4-oxidanyl-5-oxidanylidene-4-[(4-prop-2-enylphenyl)methyl]pentyl]-2-[(4-thiophen-2-ylphenyl)methyl]hydrazinyl]-1-oxidanylidene-butan-2-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccc(CC=C)cc1)C(=O)N[C@@H](C(C)C)C(=O)NCC=C)Cc2ccc(cc2)c3sccc3)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
 378  378  'methyl ~{N}-[(2~{S})-3,3-dimethyl-1-[2-[(4~{R})-5-[[(2~{S})-3-methyl-1-oxidanylidene-1-(prop-2-enylamino)butan-2-yl]amino]-4-oxidanyl-5-oxidanylidene-4-[(4-prop-2-enylphenyl)methyl]pentyl]-2-[(4-thiophen-2-ylphenyl)methyl]hydrazinyl]-1-oxidanylidene-butan-2-yl]carbamate'  ligand  111  54  .  2021-08-04  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_378
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
 378  C    C  C     0   0.557  -5.8155  -3.4140   0.0474
 378  N    N  NH1   0  -0.643  -4.6653  -1.8550   1.5043
 378  O    O  O     0  -0.492  -6.9046  -2.8600   0.0453
 378  CA   C  CH1   0  -0.149  -4.8567  -3.2581   1.2278
 378  CB   C  CH1   0  -0.278  -5.3999  -3.9674   2.4777
 378  CAA  C  C2    0  -0.530  -5.3985  -3.5894  -4.3971
 378  CAB  C  C2    0  -0.536  -4.8120   8.6422  -0.1639
 378  CAC  C  CH3   0  -0.412   6.8715   0.1234  -2.7225
 378  CAF  C  CH3   0  -0.667   0.1668   2.1487  -1.8909
 378  CAG  C  CH3   0  -0.652   0.6532   0.1634  -3.3279
 378  CAH  C  CH3   0  -0.641   1.9926   2.2521  -3.5765
 378  OAI  O  O     0  -0.516   4.9889   1.7852  -1.8187
 378  SAI  S  S2    0   0.201   8.5607  -0.9518   0.4882
 378  OAK  O  O     0  -0.459   1.5152  -1.1771  -0.5740
 378  OAL  O  O     0  -0.475  -3.4796  -1.4695  -0.3667
 378  OAM  O  OH1   0  -0.669  -5.0399   0.7303   1.8004
 378  CAN  C  C1    0  -0.160  -5.8581  -3.3561  -3.1744
 378  CAO  C  C1    0  -0.140  -3.7979   7.8078   0.0308
 378  CAP  C  CR16  0  -0.284   4.4979   0.5233   1.8982
 378  CAQ  C  CR6   0   0.077   3.4918  -0.3745   2.2318
 378  CAR  C  CR16  0  -0.296   5.6505   0.1008   1.2536
 378  CAS  C  CH2   0  -0.356   2.2106   0.1000   2.8549
 378  CAT  C  CR16  0  -0.271  -4.8108   4.8474   0.6489
 378  CAU  C  CR16  0  -0.303  -2.4326   4.7675   0.8368
 378  CAV  C  CR16  0  -0.305  -4.8311   3.5032   0.3091
 378  CAW  C  CR16  0  -0.277  -2.4530   3.4234   0.4903
 378  CAY  C  CR5   0  -0.212   7.0289  -1.7123   0.2408
 378  CAZ  C  CR15  0  -0.228   7.1472  -2.7428  -0.6497
 378  CBA  C  CR6   0   0.136   5.8285  -1.2429   0.9293
 378  CBF  C  CH2   0  -0.463  -2.6574   0.4828   2.0787
 378  CBG  C  CR15  0  -0.464   9.3419  -2.0092  -0.6095
 378  CBH  C  CH2   0  -0.529  -3.6810   1.3035  -0.1264
 378  NBJ  N  NH1   0  -0.613  -5.3884  -4.2178  -0.9360
 378  NBK  N  NH1   0  -0.657   3.4108   0.1605  -2.0705
 378  NBM  N  NH1   0  -0.518   1.4310   0.6722   0.7346
 378  OBN  O  O2    0  -0.477   5.5144  -0.2701  -2.5697
 378  CBO  C  C     0   0.765   4.6645   0.6545  -2.1175
 378  CBQ  C  C     0   0.597   1.7042   0.0123  -0.4101
 378  CBS  C  CR6   0   0.119  -3.6116   5.4994   0.9239
 378  CBT  C  CR15  0  -0.177   8.4698  -2.9129  -1.1351
 378  CBU  C  CR6   0   0.098  -3.6507   2.7647   0.2224
 378  CBV  C  CR16  0  -0.232   3.6674  -1.7169   1.9065
 378  CBW  C  CR16  0  -0.309   4.8194  -2.1472   1.2744
 378  CBZ  C  CH1   0  -0.177   2.3017   0.8903  -1.5110
 378  NCA  N  NT    0  -0.273   1.1130  -0.0033   1.8952
 378  CCB  C  CT    0  -0.082   1.2698   1.3443  -2.5790
 378  CCC  C  CT    0   0.111  -3.8522   0.4001   1.1118
 378  CG1  C  CH3   0  -0.665  -5.7309  -5.4272   2.1855
 378  CG2  C  CH3   0  -0.652  -4.3883  -3.8772   3.6172
 378  H1   H  HNH1  0   0.402  -5.1857  -1.4336   2.2579
 378  H2   H  HCH1  0   0.254  -3.8862  -3.7028   0.9821
 378  H3   H  HCH1  0   0.241  -6.3223  -3.4565   2.7768
 378  H4   H  H     0   0.237  -5.1866  -4.5941  -4.7441
 378  H5   H  H     0   0.242  -5.2189  -2.7851  -5.0983
 378  H6   H  H     0   0.238  -4.9050   9.2166  -1.0764
 378  H7   H  H     0   0.233  -5.5870   8.7813   0.5811
 378  H8   H  HCH3  0   0.243   7.4046  -0.7667  -3.0435
 378  H9   H  HCH3  0   0.235   6.9814   0.9015  -3.4790
 378  H10  H  HCH3  0   0.228   7.3032   0.4707  -1.7848
 378  H11  H  HCH3  0   0.226  -0.4523   1.5253  -1.2447
 378  H12  H  HCH3  0   0.228   0.5777   2.9591  -1.2834
 378  H13  H  HCH3  0   0.243  -0.4977   2.5996  -2.6292
 378  H14  H  HCH3  0   0.227   1.4139  -0.4477  -3.8173
 378  H15  H  HCH3  0   0.233   0.0703  -0.4849  -2.6743
 378  H16  H  HCH3  0   0.229  -0.0151   0.5325  -4.1080
 378  H17  H  HCH3  0   0.230   1.2836   2.6495  -4.3049
 378  H18  H  HCH3  0   0.227   2.4668   3.0989  -3.0763
 378  H19  H  HCH3  0   0.231   2.7625   1.7138  -4.1304
 378  H20  H  HOH1  0   0.457  -4.9036   1.5590   2.2734
 378  H21  H  H     0   0.250  -6.0552  -2.3373  -2.8551
 378  H22  H  H     0   0.248  -3.0438   7.6929  -0.7429
 378  H23  H  HCR6  0   0.249   4.3751   1.5754   2.1268
 378  H24  H  HCR6  0   0.246   6.4015   0.8326   0.9827
 378  H25  H  HCH2  0   0.261   1.9447  -0.5166   3.7164
 378  H26  H  HCH2  0   0.227   2.3351   1.1296   3.2244
 378  H27  H  HCR6  0   0.246  -5.7427   5.3992   0.6991
 378  H28  H  HCR6  0   0.248  -1.4838   5.2499   1.0414
 378  H29  H  HCR6  0   0.251  -5.7790   3.0265   0.0898
 378  H30  H  HCR6  0   0.232  -1.5153   2.8837   0.4235
 378  H31  H  HCR5  0   0.259   6.3089  -3.3475  -0.9673
 378  H32  H  HCH2  0   0.259  -7.1957  -4.4505  -1.9135
 378  H33  H  HCH2  0   0.262  -5.8713  -5.4071  -2.5588
 378  H34  H  HCH2  0   0.231  -1.1552   0.3493   0.5271
 378  H35  H  HCH2  0   0.242  -1.3174  -1.1096   1.4707
 378  H36  H  HCH2  0   0.259  -2.6439   7.2265   1.7222
 378  H37  H  HCH2  0   0.256  -4.3809   7.1955   1.9904
 378  H38  H  HCH2  0   0.203  -0.2064   1.5100   2.5827
 378  H39  H  HCH2  0   0.241  -0.2788  -0.0346   3.4172
 378  H40  H  HCH2  0   0.253  -2.9197  -0.0688   2.9864
 378  H41  H  HCH2  0   0.242  -2.5514   1.5303   2.3821
 378  H42  H  HCR5  0   0.295  10.3989  -1.9111  -0.8027
 378  H44  H  HCH2  0   0.265  -4.5111   1.1098  -0.8101
 378  H45  H  HCH2  0   0.253  -2.7736   1.0242  -0.6615
 378  H46  H  HNH1  0   0.398  -4.4238  -4.5074  -0.9309
 378  H47  H  HNH1  0   0.394   3.2744  -0.8199  -2.2639
 378  H48  H  HNH1  0   0.386   1.6863   1.6513   0.8093
 378  H49  H  HCR5  0   0.266   8.7568  -3.6700  -1.8509
 378  H51  H  HCR6  0   0.244   2.8945  -2.4349   2.1517
 378  H52  H  HCR6  0   0.249   4.9447  -3.1996   1.0528
 378  H53  H  HCH1  0   0.271   2.7094   1.7985  -1.0595
 378  H54  H  HCH3  0   0.222  -4.8538  -5.9645   1.8177
 378  H55  H  HCH3  0   0.239  -6.0619  -5.9254   3.0970
 378  H56  H  HCH3  0   0.240  -6.5270  -5.5415   1.4498
 378  H57  H  HCH3  0   0.232  -4.1499  -2.8489   3.8887
 378  H58  H  HCH3  0   0.237  -4.7738  -4.3703   4.5099
 378  H59  H  HCH3  0   0.221  -3.4550  -4.3725   3.3394
 378  CBR  C  C     0   0.586  -3.9962  -1.0569   0.6597
 378  CBB  C  CH2   0  -0.361  -6.1334  -4.4265  -2.1605
 378  CBC  C  CH2   0  -0.461  -1.3233  -0.0205   1.5402
 378  CBD  C  CH2   0  -0.585  -3.6010   6.9700   1.2592
 378  CBE  C  CH2   0  -0.258  -0.1719   0.4192   2.4291

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
 378  CAB  CAO  double    1.328  0.020  1.328
 378  CAO  CBD  single    1.500  0.020  1.500
 378  CAU  CBS  aromatic  1.390  0.020  1.390
 378  CAU  CAW  aromatic  1.388  0.020  1.388
 378  CBD  CBS  single    1.508  0.020  1.508
 378  CBS  CAT  aromatic  1.392  0.020  1.392
 378  CAW  CBU  aromatic  1.393  0.020  1.393
 378  CAG  CCB  single    1.528  0.020  1.528
 378  CAH  CCB  single    1.530  0.020  1.530
 378  CAT  CAV  aromatic  1.387  0.020  1.387
 378  CBU  CAV  aromatic  1.395  0.020  1.395
 378  CBU  CBH  single    1.503  0.020  1.503
 378  CBH  CCC  single    1.542  0.020  1.542
 378  CCB  CAF  single    1.529  0.020  1.529
 378  CCB  CBZ  single    1.553  0.020  1.553
 378  OAM  CCC  single    1.412  0.020  1.412
 378  CCC  CBF  single    1.539  0.020  1.539
 378  CCC  CBR  single    1.532  0.020  1.532
 378  CBZ  NBK  single    1.441  0.020  1.441
 378  CBZ  CBQ  single    1.530  0.020  1.530
 378  OAI  CBO  double    1.214  0.020  1.214
 378  CBB  NBJ  single    1.448  0.020  1.448
 378  CBB  CAN  single    1.500  0.020  1.500
 378  CBF  CBC  single    1.524  0.020  1.524
 378  O    C    double    1.222  0.020  1.222
 378  CBR  N    single    1.341  0.020  1.341
 378  CBR  OAL  double    1.221  0.020  1.221
 378  NBK  CBO  single    1.348  0.020  1.348
 378  CBQ  OAK  double    1.215  0.020  1.215
 378  CBQ  NBM  single    1.349  0.020  1.349
 378  CBO  OBN  single    1.335  0.020  1.335
 378  NBJ  C    single    1.340  0.020  1.340
 378  N    CA   single    1.443  0.020  1.443
 378  C    CA   single    1.529  0.020  1.529
 378  CAN  CAA  double    1.327  0.020  1.327
 378  OBN  CAC  single    1.421  0.020  1.421
 378  NBM  NCA  single    1.380  0.020  1.380
 378  CBC  CBE  single    1.520  0.020  1.520
 378  CBE  NCA  single    1.454  0.020  1.454
 378  CA   CB   single    1.536  0.020  1.536
 378  NCA  CAS  single    1.462  0.020  1.462
 378  CB   CG1  single    1.525  0.020  1.525
 378  CB   CG2  single    1.526  0.020  1.526
 378  CAS  CAQ  single    1.502  0.020  1.502
 378  CAP  CAQ  aromatic  1.389  0.020  1.389
 378  CAP  CAR  aromatic  1.387  0.020  1.387
 378  CAQ  CBV  aromatic  1.392  0.020  1.392
 378  CAR  CBA  aromatic  1.394  0.020  1.394
 378  CBV  CBW  aromatic  1.383  0.020  1.383
 378  CBA  CBW  aromatic  1.398  0.020  1.398
 378  CBA  CAY  single    1.461  0.020  1.461
 378  CAY  SAI  aromatic  1.728  0.020  1.728
 378  CAY  CAZ  aromatic  1.367  0.020  1.367
 378  SAI  CBG  aromatic  1.713  0.020  1.713
 378  CAZ  CBT  aromatic  1.419  0.020  1.419
 378  CBG  CBT  aromatic  1.361  0.020  1.361
 378  N    H1   single    0.860  0.020  1.020
 378  CA   H2   single    0.970  0.020  1.090
 378  CB   H3   single    0.970  0.020  1.090
 378  CAA  H4   single    0.930  0.020  1.080
 378  CAA  H5   single    0.930  0.020  1.080
 378  CAB  H6   single    0.930  0.020  1.080
 378  CAB  H7   single    0.930  0.020  1.080
 378  CAC  H8   single    0.970  0.020  1.090
 378  CAC  H9   single    0.970  0.020  1.090
 378  CAC  H10  single    0.970  0.020  1.090
 378  CAF  H11  single    0.970  0.020  1.090
 378  CAF  H12  single    0.970  0.020  1.090
 378  CAF  H13  single    0.970  0.020  1.090
 378  CAG  H14  single    0.970  0.020  1.090
 378  CAG  H15  single    0.970  0.020  1.090
 378  CAG  H16  single    0.970  0.020  1.090
 378  CAH  H17  single    0.970  0.020  1.090
 378  CAH  H18  single    0.970  0.020  1.090
 378  CAH  H19  single    0.970  0.020  1.090
 378  OAM  H20  single    0.850  0.020  0.980
 378  CAN  H21  single    0.930  0.020  1.080
 378  CAO  H22  single    0.930  0.020  1.080
 378  CAP  H23  single    0.930  0.020  1.080
 378  CAR  H24  single    0.930  0.020  1.080
 378  CAS  H25  single    0.970  0.020  1.090
 378  CAS  H26  single    0.970  0.020  1.090
 378  CAT  H27  single    0.930  0.020  1.080
 378  CAU  H28  single    0.930  0.020  1.080
 378  CAV  H29  single    0.930  0.020  1.080
 378  CAW  H30  single    0.930  0.020  1.080
 378  CAZ  H31  single    0.930  0.020  1.080
 378  CBB  H32  single    0.970  0.020  1.090
 378  CBB  H33  single    0.970  0.020  1.090
 378  CBC  H34  single    0.970  0.020  1.090
 378  CBC  H35  single    0.970  0.020  1.090
 378  CBD  H36  single    0.970  0.020  1.090
 378  CBD  H37  single    0.970  0.020  1.090
 378  CBE  H38  single    0.970  0.020  1.090
 378  CBE  H39  single    0.970  0.020  1.090
 378  CBF  H40  single    0.970  0.020  1.090
 378  CBF  H41  single    0.970  0.020  1.090
 378  CBG  H42  single    0.930  0.020  1.080
 378  CBH  H44  single    0.970  0.020  1.090
 378  CBH  H45  single    0.970  0.020  1.090
 378  NBJ  H46  single    0.860  0.020  1.020
 378  NBK  H47  single    0.860  0.020  1.020
 378  NBM  H48  single    0.860  0.020  1.020
 378  CBT  H49  single    0.930  0.020  1.080
 378  CBV  H51  single    0.930  0.020  1.080
 378  CBW  H52  single    0.930  0.020  1.080
 378  CBZ  H53  single    0.970  0.020  1.090
 378  CG1  H54  single    0.970  0.020  1.090
 378  CG1  H55  single    0.970  0.020  1.090
 378  CG1  H56  single    0.970  0.020  1.090
 378  CG2  H57  single    0.970  0.020  1.090
 378  CG2  H58  single    0.970  0.020  1.090
 378  CG2  H59  single    0.970  0.020  1.090

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
 378  NBJ  C    CA   115.34  3.000
 378  CA   C    O    120.94  3.000
 378  NBJ  C    O    123.70  3.000
 378  H1   N    CBR  118.66  3.000
 378  H1   N    CA   118.77  3.000
 378  CBR  N    CA   121.62  3.000
 378  H2   CA   CB   107.96  3.000
 378  H2   CA   N    108.68  3.000
 378  CB   CA   N    109.87  3.000
 378  H2   CA   C    109.94  3.000
 378  CB   CA   C    111.06  3.000
 378  N    CA   C    109.29  3.000
 378  H3   CB   CG2  109.05  3.000
 378  H3   CB   CG1  108.41  3.000
 378  CG2  CB   CG1  110.09  3.000
 378  H3   CB   CA   107.72  3.000
 378  CG2  CB   CA   110.22  3.000
 378  CG1  CB   CA   111.27  3.000
 378  H5   CAA  H4   116.68  3.000
 378  H5   CAA  CAN  121.60  3.000
 378  H4   CAA  CAN  121.72  3.000
 378  H7   CAB  H6   116.74  3.000
 378  H7   CAB  CAO  121.73  3.000
 378  H6   CAB  CAO  121.53  3.000
 378  H10  CAC  H9   109.25  3.000
 378  H10  CAC  H8   108.74  3.000
 378  H9   CAC  H8   109.28  3.000
 378  H10  CAC  OBN  111.98  3.000
 378  H9   CAC  OBN  111.61  3.000
 378  H8   CAC  OBN  105.87  3.000
 378  H13  CAF  H12  107.38  3.000
 378  H13  CAF  H11  106.95  3.000
 378  H12  CAF  H11  107.93  3.000
 378  H13  CAF  CCB  110.63  3.000
 378  H12  CAF  CCB  111.66  3.000
 378  H11  CAF  CCB  112.05  3.000
 378  H16  CAG  H15  107.59  3.000
 378  H16  CAG  H14  107.19  3.000
 378  H15  CAG  H14  107.98  3.000
 378  H16  CAG  CCB  109.63  3.000
 378  H15  CAG  CCB  112.43  3.000
 378  H14  CAG  CCB  111.78  3.000
 378  H19  CAH  H18  107.99  3.000
 378  H19  CAH  H17  107.42  3.000
 378  H18  CAH  H17  107.79  3.000
 378  H19  CAH  CCB  111.82  3.000
 378  H18  CAH  CCB  111.51  3.000
 378  H17  CAH  CCB  110.14  3.000
 378  CBG  SAI  CAY   92.34  3.000
 378  H20  OAM  CCC  108.75  3.000
 378  H21  CAN  CBB  115.95  3.000
 378  H21  CAN  CAA  119.93  3.000
 378  CBB  CAN  CAA  124.12  3.000
 378  H22  CAO  CBD  115.66  3.000
 378  H22  CAO  CAB  119.48  3.000
 378  CBD  CAO  CAB  124.85  3.000
 378  H23  CAP  CAR  119.22  3.000
 378  H23  CAP  CAQ  119.66  3.000
 378  CAR  CAP  CAQ  121.12  3.000
 378  CBV  CAQ  CAS  120.61  3.000
 378  CBV  CAQ  CAP  118.40  3.000
 378  CAS  CAQ  CAP  120.89  3.000
 378  H24  CAR  CBA  120.31  3.000
 378  H24  CAR  CAP  119.14  3.000
 378  CBA  CAR  CAP  120.54  3.000
 378  H26  CAS  H25  106.91  3.000
 378  H26  CAS  NCA  111.80  3.000
 378  H25  CAS  NCA  107.17  3.000
 378  H26  CAS  CAQ  109.77  3.000
 378  H25  CAS  CAQ  110.89  3.000
 378  NCA  CAS  CAQ  110.24  3.000
 378  H27  CAT  CBS  119.52  3.000
 378  H27  CAT  CAV  119.49  3.000
 378  CBS  CAT  CAV  120.99  3.000
 378  H28  CAU  CBS  119.75  3.000
 378  H28  CAU  CAW  119.40  3.000
 378  CBS  CAU  CAW  120.85  3.000
 378  H29  CAV  CBU  119.66  3.000
 378  H29  CAV  CAT  119.27  3.000
 378  CBU  CAV  CAT  121.06  3.000
 378  H30  CAW  CBU  119.77  3.000
 378  H30  CAW  CAU  118.99  3.000
 378  CBU  CAW  CAU  121.24  3.000
 378  CBA  CAY  CAZ  128.32  3.000
 378  CAZ  CAY  SAI  110.39  3.000
 378  CBA  CAY  SAI  121.29  3.000
 378  H31  CAZ  CBT  123.71  3.000
 378  H31  CAZ  CAY  123.08  3.000
 378  CBT  CAZ  CAY  113.19  3.000
 378  CBW  CBA  CAY  120.10  3.000
 378  CAY  CBA  CAR  121.61  3.000
 378  CBW  CBA  CAR  118.29  3.000
 378  H41  CBF  H40  105.99  3.000
 378  H41  CBF  CCC  107.49  3.000
 378  H40  CBF  CCC  107.94  3.000
 378  H41  CBF  CBC  109.20  3.000
 378  H40  CBF  CBC  109.66  3.000
 378  CCC  CBF  CBC  116.09  3.000
 378  H42  CBG  CBT  128.23  3.000
 378  H42  CBG  SAI  120.36  3.000
 378  CBT  CBG  SAI  111.41  3.000
 378  H45  CBH  H44  106.26  3.000
 378  H45  CBH  CCC  109.66  3.000
 378  H44  CBH  CCC  108.31  3.000
 378  H45  CBH  CBU  110.26  3.000
 378  H44  CBH  CBU  109.45  3.000
 378  CCC  CBH  CBU  112.67  3.000
 378  H46  NBJ  CBB  117.10  3.000
 378  H46  NBJ  C    118.29  3.000
 378  CBB  NBJ  C    122.88  3.000
 378  H47  NBK  CBZ  117.57  3.000
 378  H47  NBK  CBO  118.38  3.000
 378  CBZ  NBK  CBO  122.93  3.000
 378  H48  NBM  NCA  117.93  3.000
 378  H48  NBM  CBQ  118.92  3.000
 378  NCA  NBM  CBQ  121.38  3.000
 378  CBO  OBN  CAC  116.91  3.000
 378  OBN  CBO  NBK  110.49  3.000
 378  OBN  CBO  OAI  123.95  3.000
 378  NBK  CBO  OAI  125.54  3.000
 378  CBZ  CBQ  NBM  114.14  3.000
 378  NBM  CBQ  OAK  124.16  3.000
 378  CBZ  CBQ  OAK  121.70  3.000
 378  CBD  CBS  CAU  121.41  3.000
 378  CBD  CBS  CAT  120.43  3.000
 378  CAU  CBS  CAT  118.13  3.000
 378  H49  CBT  CBG  123.41  3.000
 378  H49  CBT  CAZ  123.92  3.000
 378  CBG  CBT  CAZ  112.67  3.000
 378  CBH  CBU  CAW  121.46  3.000
 378  CBH  CBU  CAV  120.80  3.000
 378  CAW  CBU  CAV  117.73  3.000
 378  H51  CBV  CBW  119.46  3.000
 378  H51  CBV  CAQ  119.75  3.000
 378  CBW  CBV  CAQ  120.79  3.000
 378  H52  CBW  CBV  119.50  3.000
 378  H52  CBW  CBA  119.64  3.000
 378  CBV  CBW  CBA  120.86  3.000
 378  H53  CBZ  CCB  106.80  3.000
 378  H53  CBZ  CBQ  108.99  3.000
 378  CCB  CBZ  CBQ  113.77  3.000
 378  H53  CBZ  NBK  107.11  3.000
 378  CBQ  CBZ  NBK  106.82  3.000
 378  CCB  CBZ  NBK  113.11  3.000
 378  NBM  NCA  CBE  111.72  3.000
 378  CBE  NCA  CAS  113.70  3.000
 378  NBM  NCA  CAS  110.16  3.000
 378  CBZ  CCB  CAH  107.93  3.000
 378  CBZ  CCB  CAG  112.29  3.000
 378  CAH  CCB  CAG  109.24  3.000
 378  CBZ  CCB  CAF  108.89  3.000
 378  CAH  CCB  CAF  108.79  3.000
 378  CAG  CCB  CAF  109.64  3.000
 378  CBR  CCC  CBH  109.30  3.000
 378  CBR  CCC  CBF  108.02  3.000
 378  CBH  CCC  CBF  112.75  3.000
 378  CBR  CCC  OAM  106.69  3.000
 378  CBF  CCC  OAM  109.51  3.000
 378  CBH  CCC  OAM  110.36  3.000
 378  H56  CG1  H55  107.13  3.000
 378  H56  CG1  H54  107.92  3.000
 378  H55  CG1  H54  107.49  3.000
 378  H56  CG1  CB   112.84  3.000
 378  H55  CG1  CB   110.06  3.000
 378  H54  CG1  CB   111.17  3.000
 378  H59  CG2  H58  107.77  3.000
 378  H59  CG2  H57  107.71  3.000
 378  H58  CG2  H57  107.46  3.000
 378  H59  CG2  CB   110.46  3.000
 378  H58  CG2  CB   110.49  3.000
 378  H57  CG2  CB   112.74  3.000
 378  CCC  CBR  OAL  121.98  3.000
 378  OAL  CBR  N    122.65  3.000
 378  CCC  CBR  N    115.28  3.000
 378  H33  CBB  H32  107.28  3.000
 378  H33  CBB  NBJ  108.35  3.000
 378  H32  CBB  NBJ  108.21  3.000
 378  H33  CBB  CAN  110.54  3.000
 378  H32  CBB  CAN  110.33  3.000
 378  NBJ  CBB  CAN  111.98  3.000
 378  H35  CBC  H34  106.15  3.000
 378  H35  CBC  CBF  110.90  3.000
 378  H34  CBC  CBF  110.53  3.000
 378  H35  CBC  CBE  108.78  3.000
 378  H34  CBC  CBE  109.16  3.000
 378  CBF  CBC  CBE  111.16  3.000
 378  H37  CBD  H36  107.03  3.000
 378  H37  CBD  CBS  110.18  3.000
 378  H36  CBD  CBS  109.20  3.000
 378  H37  CBD  CAO  109.83  3.000
 378  H36  CBD  CAO  109.30  3.000
 378  CBS  CBD  CAO  111.20  3.000
 378  H39  CBE  H38  106.38  3.000
 378  H39  CBE  NCA  107.32  3.000
 378  H38  CBE  NCA  111.49  3.000
 378  H39  CBE  CBC  109.56  3.000
 378  H38  CBE  CBC  110.14  3.000
 378  NCA  CBE  CBC  111.76  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
 378  CONST_03  CBT  CAZ  CAY  SAI     0.00   0.0  0
 378  CONST_04  CAZ  CBT  CBG  SAI     0.00   0.0  0
 378  CONST_05  CBW  CBV  CAQ  CAP     0.00   0.0  0
 378  CONST_06  CBW  CBA  CAR  CAP     0.00   0.0  0
 378  CONST_07  CAY  CBA  CAR  CAP   180.00   0.0  0
 378  CONST_08  CBA  CAR  CAP  CAQ     0.00   0.0  0
 378  CONST_09  CBA  CBW  CBV  CAQ     0.00   0.0  0
 378  CONST_10  CBV  CAQ  CAP  CAR     0.00   0.0  0
 378  CONST_11  CBV  CBW  CBA  CAR     0.00   0.0  0
 378  CONST_13  CAW  CAU  CBS  CAT     0.00   0.0  0
 378  CONST_14  CAW  CBU  CAV  CAT     0.00   0.0  0
 378  CONST_15  CAV  CAT  CBS  CAU     0.00   0.0  0
 378  CONST_16  CAV  CBU  CAW  CAU     0.00   0.0  0
 378  CONST_17  CBV  CBW  CBA  CAY   180.00   0.0  0
 378  CONST_18  CBT  CBG  SAI  CAY     0.00   0.0  0
 378  CONST_19  CBG  CBT  CAZ  CAY     0.00   0.0  0
 378  CONST_21  CBG  SAI  CAY  CAZ     0.00   0.0  0
 378  CONST_22  CBG  SAI  CAY  CBA   180.00   0.0  0
 378  CONST_23  CBT  CAZ  CAY  CBA   180.00   0.0  0
 378  CONST_24  CBU  CAW  CAU  CBS     0.00   0.0  0
 378  CONST_25  CBU  CAV  CAT  CBS     0.00   0.0  0
 378  CONST_26  CAS  CAQ  CAP  CAR   180.00   0.0  0
 378  CONST_27  CBW  CBV  CAQ  CAS   180.00   0.0  0
 378  CONST_28  CBH  CBU  CAV  CAT   180.00   0.0  0
 378  CONST_29  CBH  CBU  CAW  CAU   180.00   0.0  0
 378  CONST_30  CBD  CBS  CAT  CAV   180.00   0.0  0
 378  CONST_31  CBD  CBS  CAU  CAW   180.00   0.0  0
 378  CONST_32  H31  CAZ  CAY  SAI   180.00   0.0  0
 378  CONST_33  H49  CBT  CBG  SAI   180.00   0.0  0
 378  CONST_34  H51  CBV  CAQ  CAP   180.00   0.0  0
 378  CONST_35  H24  CAR  CAP  CAQ   180.00   0.0  0
 378  CONST_36  H52  CBW  CBV  CAQ   180.00   0.0  0
 378  CONST_37  H28  CAU  CBS  CAT   180.00   0.0  0
 378  CONST_38  H27  CAT  CBS  CAU   180.00   0.0  0
 378  CONST_39  H30  CAW  CBU  CAV   180.00   0.0  0
 378  CONST_40  H29  CAV  CBU  CAW   180.00   0.0  0
 378  CONST_41  H42  CBG  SAI  CAY   180.00   0.0  0
 378  CONST_42  H23  CAP  CAR  CBA   180.00   0.0  0
 378  CONST_43  CBB  NBJ  C    O       0.00   0.0  0
 378  CONST_44  CCC  CBR  N    CA    180.00   0.0  0
 378  CONST_45  OAL  CBR  N    CA      0.00   0.0  0
 378  CONST_46  CBB  NBJ  C    CA    180.00   0.0  0
 378  CONST_47  NCA  NBM  CBQ  OAK     0.00   0.0  0
 378  CONST_48  NCA  NBM  CBQ  CBZ   180.00   0.0  0
 378  CONST_49  H46  NBJ  C    O     180.00   0.0  0
 378  CONST_50  H48  NBM  CBQ  OAK   180.00   0.0  0
 378  CONST_51  H1   N    CBR  OAL   180.00   0.0  0
 378  Var_01    CAU  CBS  CBD  CAO   102.01  30.0  2
 378  Var_02    NCA  CAS  CAQ  CAP   108.41  30.0  2
 378  Var_03    CCC  CBH  CBU  CAV   -87.75  30.0  2
 378  Var_04    CBS  CBD  CAO  CAB   118.76  30.0  3
 378  Var_05    NBM  NCA  CAS  CAQ   -54.61  30.0  3
 378  Var_06    CAN  CBB  NBJ  C      84.35  30.0  1
 378  Var_07    NBJ  CBB  CAN  CAA   122.84  30.0  1
 378  Var_08    OAI  CBO  OBN  CAC    -1.05  30.0  1
 378  Var_09    CBZ  NBK  CBO  OAI    -7.01  30.0  1
 378  Var_10    CBQ  NBM  NCA  CAS   108.94  30.0  2
 378  Var_11    CBC  CBE  NCA  CAS  -165.81  30.0  1
 378  Var_12    CCC  CBF  CBC  CBE   165.92  30.0  2
 378  Var_13    NCA  CBE  CBC  CBF  -177.44  30.0  3
 378  Var_14    H4   CAA  CAN  CBB    -0.17   0.0  2
 378  Var_15    H6   CAB  CAO  CBD  -179.54   0.0  2
 378  Var_16    H54  CG1  CB   CA     57.91  30.0  3
 378  Var_17    H57  CG2  CB   CA     59.14  30.0  3
 378  Var_18    H14  CAG  CCB  CAF  -178.88  30.0  3
 378  Var_19    H17  CAH  CCB  CAF   -58.02  30.0  3
 378  Var_20    H11  CAF  CCB  CAG    54.53  30.0  3
 378  Var_21    H8   CAC  OBN  CBO   177.06  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
 378  chir_01  CA   N    C    CB   positiv
 378  chir_02  CBZ  CCB  NBK  CBQ  positiv
 378  chir_03  CCC  OAM  CBF  CBR  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
 378  plan-1  SAI  0.020
 378  plan-1  CAY  0.020
 378  plan-1  CAZ  0.020
 378  plan-1  CBA  0.020
 378  plan-1  CBG  0.020
 378  plan-1  CBT  0.020
 378  plan-1  H31  0.020
 378  plan-1  H42  0.020
 378  plan-1  H49  0.020
 378  plan-2  CAB  0.020
 378  plan-2  CAO  0.020
 378  plan-2  H6   0.020
 378  plan-2  H7   0.020
 378  plan-2  H22  0.020
 378  plan-2  CBD  0.020
 378  plan-3  OAI  0.020
 378  plan-3  NBK  0.020
 378  plan-3  OBN  0.020
 378  plan-3  CBO  0.020
 378  plan-4  CAA  0.020
 378  plan-4  CAN  0.020
 378  plan-4  H4   0.020
 378  plan-4  H5   0.020
 378  plan-4  H21  0.020
 378  plan-4  CBB  0.020
 378  plan-5  CAP  0.020
 378  plan-5  CAQ  0.020
 378  plan-5  CAR  0.020
 378  plan-5  CAS  0.020
 378  plan-5  CAY  0.020
 378  plan-5  CBA  0.020
 378  plan-5  CBV  0.020
 378  plan-5  CBW  0.020
 378  plan-5  H23  0.020
 378  plan-5  H24  0.020
 378  plan-5  H51  0.020
 378  plan-5  H52  0.020
 378  plan-6  CAT  0.020
 378  plan-6  CAU  0.020
 378  plan-6  CAV  0.020
 378  plan-6  CAW  0.020
 378  plan-6  CBH  0.020
 378  plan-6  CBS  0.020
 378  plan-6  CBU  0.020
 378  plan-6  H27  0.020
 378  plan-6  H28  0.020
 378  plan-6  H29  0.020
 378  plan-6  H30  0.020
 378  plan-6  CBD  0.020
 378  plan-7  C    0.020
 378  plan-7  O    0.020
 378  plan-7  CA   0.020
 378  plan-7  NBJ  0.020
 378  plan-7  H46  0.020
 378  plan-7  CBB  0.020
 378  plan-8  OAK  0.020
 378  plan-8  NBM  0.020
 378  plan-8  CBQ  0.020
 378  plan-8  CBZ  0.020
 378  plan-8  NCA  0.020
 378  plan-8  H48  0.020
 378  plan-9  N    0.020
 378  plan-9  CA   0.020
 378  plan-9  OAL  0.020
 378  plan-9  CCC  0.020
 378  plan-9  H1   0.020
 378  plan-9  CBR  0.020

