# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 18 15:20:07 2020
#   Inital geometry file: a 270 line input string
#   Ligand name: methyl [(2S)-1-(2-{(4R)-4-hydroxy-5-{[(2S)-3-methyl-1-oxo-1-(prop-2-en-1-ylamino)butan-2-yl]amino}-5-oxo-4-[4-(prop-2-en-1-yl)benzyl]pentyl}-2-[4-(pyridin-4-yl)benzyl]hydrazinyl)-3,3-dimethyl-1-oxobutan-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)c3ccncc3)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
 9MW  9MW  'methyl [(2S)-1-(2-{(4R)-4-hydroxy-5-{[(2S)-3-methyl-1-oxo-1-(prop-2-en-1-ylamino)butan-2-yl]amino}-5-oxo-4-[4-(prop-2-en-1-yl)benzyl]pentyl}-2-[4-(pyridin-4-yl)benzyl]hydrazinyl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate'  ligand  113  55  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_9MW
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
 9MW  CAB   C  C2    0  -0.541   -7.3712  -4.7642   1.0828
 9MW  CAO   C  C1    0  -0.149   -7.2820  -3.4503   1.2520
 9MW  CBD   C  CH2   0  -0.581   -6.8772  -2.7788   2.5302
 9MW  CBS   C  CR6   0   0.133   -5.7275  -1.8276   2.3147
 9MW  CAT   C  CR16  0  -0.311   -5.8561  -0.4675   2.5656
 9MW  CAV   C  CR16  0  -0.277   -4.8070   0.4074   2.3183
 9MW  CAU   C  CR16  0  -0.273   -4.5079  -2.2931   1.8289
 9MW  CAW   C  CR16  0  -0.284   -3.4620  -1.4204   1.5779
 9MW  CBU   C  CR6   0   0.119   -3.5986  -0.0524   1.8055
 9MW  CBH   C  CH2   0  -0.536   -2.4868   0.8976   1.4606
 9MW  CBR   C  C     0   0.560   -3.8904   2.0837  -0.1982
 9MW  OAL   O  O     0  -0.498   -4.1089   3.1662   0.3299
 9MW  N     N  NH1   0  -0.621   -4.7814   1.4161  -0.9409
 9MW  CA    C  CH1   0  -0.211   -6.1595   1.8122  -1.0741
 9MW  CB    C  CH1   0  -0.220   -6.4630   2.4832  -2.4336
 9MW  CG1   C  CH3   0  -0.655   -5.6570   3.7666  -2.5957
 9MW  CG2   C  CH3   0  -0.666   -6.2307   1.5483  -3.6154
 9MW  C     C  C     0   0.579   -7.0381   0.5765  -0.8823
 9MW  O     O  O     0  -0.478   -6.6217  -0.5482  -1.1107
 9MW  NBJ   N  NH1   0  -0.631   -8.2970   0.8517  -0.5057
 9MW  CBB   C  CH2   0  -0.352   -9.3355  -0.1393  -0.3234
 9MW  CAN   C  C1    0  -0.172   -9.7778  -0.2198   1.1052
 9MW  CAA   C  C2    0  -0.525  -11.0355  -0.0854   1.5058
 9MW  OAM   O  OH1   0  -0.656   -2.4180   0.2361  -0.8170
 9MW  CBF   C  CH2   0  -0.460   -1.4097   2.3815  -0.2978
 9MW  CBC   C  CH2   0  -0.462   -0.0162   1.8547   0.0188
 9MW  CBE   C  CH2   0  -0.259    1.0707   2.7269  -0.5863
 9MW  NCA   N  NT    0  -0.277    2.3930   2.1813  -0.3208
 9MW  NBM   N  NH1   0  -0.514    2.6063   1.0020  -1.0039
 9MW  CBQ   C  C     0   0.597    2.9285  -0.1366  -0.3585
 9MW  CCC   C  CT    0   0.115   -2.5346   1.3805  -0.0021
 9MW  OAK   O  O     0  -0.464    2.8911  -0.2721   0.8491
 9MW  CBZ   C  CH1   0  -0.180    3.3728  -1.2733  -1.2797
 9MW  CCB   C  CT    0  -0.085    2.2531  -2.3057  -1.5790
 9MW  CAG   C  CH3   0  -0.667    1.0856  -1.5954  -2.2672
 9MW  CAH   C  CH3   0  -0.642    2.8218  -3.3540  -2.5387
 9MW  CAF   C  CH3   0  -0.649    1.7575  -2.9993  -0.3112
 9MW  NBK   N  NH1   0  -0.655    4.5411  -1.8660  -0.6768
 9MW  CBO   C  C     0   0.765    5.7316  -1.9382  -1.3051
 9MW  OAI   O  O     0  -0.518    5.9368  -1.6459  -2.4649
 9MW  OBN   O  O2    0  -0.477    6.6710  -2.4051  -0.4781
 9MW  CAC   C  CH3   0  -0.417    7.9723  -2.5844  -1.0221
 9MW  CBG   C  CH2   0  -0.356    3.4890   3.1120  -0.5751
 9MW  CBT   C  CR6   0   0.084    4.7943   2.4669  -0.2045
 9MW  CAX   C  CR16  0  -0.285    5.6884   2.0457  -1.1806
 9MW  CAZ   C  CR16  0  -0.288    6.8494   1.3679  -0.8398
 9MW  CAY   C  CR16  0  -0.240    5.0871   2.1944   1.1287
 9MW  CBA   C  CR16  0  -0.298    6.2407   1.5145   1.4739
 9MW  CBW   C  CR6   0   0.088    7.1368   1.0850   0.4930
 9MW  CBV   C  CR6   0   0.159    8.3568   0.3462   0.8614
 9MW  CAR   C  CR16  0  -0.373    9.5602   0.5393   0.1860
 9MW  CAP   C  CR16  0  -0.062   10.6758  -0.1897   0.5650
 9MW  NBI   N  N     0  -0.408   10.6746  -1.0796   1.5509
 9MW  CAQ   C  CR16  0  -0.067    9.5281  -1.2635   2.1972
 9MW  CAS   C  CR16  0  -0.360    8.3577  -0.5873   1.8959
 9MW  HAR   H  HCR6  0   0.267    9.6423   1.2602  -0.6167
 9MW  HAP   H  HCR6  0   0.264   11.6167  -0.0404   0.0469
 9MW  HAQ   H  HCR6  0   0.264    9.5341  -1.9962   2.9965
 9MW  HAS   H  HCR6  0   0.265    7.4562  -0.8078   2.4520
 9MW  HBA   H  HCR6  0   0.253    6.4533   1.3253   2.5188
 9MW  HAZ   H  HCR6  0   0.251    7.5149   1.0297  -1.6242
 9MW  HAY   H  HCR6  0   0.246    4.4003   2.5100   1.9041
 9MW  HAX   H  HCR6  0   0.252    5.4696   2.2328  -2.2252
 9MW  HBG1  H  HCH2  0   0.228    3.5153   3.4404  -1.6255
 9MW  HBG2  H  HCH2  0   0.263    3.3087   4.0007   0.0336
 9MW  HBM   H  HNH1  0   0.387    2.7207   1.0487  -2.0110
 9MW  HBE1  H  HCH2  0   0.206    0.8984   2.8611  -1.6662
 9MW  HBE2  H  HCH2  0   0.240    1.0373   3.7231  -0.1397
 9MW  HBZ   H  HCH1  0   0.270    3.6854  -0.8558  -2.2402
 9MW  HBK   H  HNH1  0   0.395    4.5115  -2.0461   0.3152
 9MW  HAG1  H  HCH3  0   0.228    1.4196  -1.0332  -3.1431
 9MW  HAG2  H  HCH3  0   0.238    0.3504  -2.3253  -2.6090
 9MW  HAG3  H  HCH3  0   0.237    0.5637  -0.9059  -1.6017
 9MW  HAH1  H  HCH3  0   0.231    3.6450  -3.9121  -2.0912
 9MW  HAH2  H  HCH3  0   0.230    2.0465  -4.0749  -2.8047
 9MW  HAH3  H  HCH3  0   0.226    3.1842  -2.8965  -3.4616
 9MW  HAF1  H  HCH3  0   0.230    1.2564  -2.3102   0.3686
 9MW  HAF2  H  HCH3  0   0.229    1.0404  -3.7789  -0.5743
 9MW  HAF3  H  HCH3  0   0.225    2.5723  -3.4800   0.2328
 9MW  HAC1  H  HCH3  0   0.245    8.5831  -2.9689  -0.2103
 9MW  HAC2  H  HCH3  0   0.239    7.9712  -3.3033  -1.8419
 9MW  HAC3  H  HCH3  0   0.230    8.3994  -1.6445  -1.3702
 9MW  HBC1  H  HCH2  0   0.235    0.1369   1.8078   1.0986
 9MW  HBC2  H  HCH2  0   0.241    0.0908   0.8339  -0.3545
 9MW  HBF1  H  HCH2  0   0.248   -1.5937   3.3020   0.2576
 9MW  HBF2  H  HCH2  0   0.239   -1.4680   2.6543  -1.3595
 9MW  HBH1  H  HCH2  0   0.260   -2.5174   1.7749   2.1095
 9MW  HBH2  H  HCH2  0   0.267   -1.5225   0.4131   1.6268
 9MW  HAM   H  HOH1  0   0.453   -2.1899   0.5101  -1.7124
 9MW  HAW   H  HCR6  0   0.234   -2.5249  -1.8071   1.1962
 9MW  HAV   H  HCR6  0   0.241   -4.9402   1.4640   2.5189
 9MW  HAU   H  HCR6  0   0.239   -4.3772  -3.3518   1.6343
 9MW  HAT   H  HCR6  0   0.238   -6.7893  -0.0784   2.9570
 9MW  HBD1  H  HCH2  0   0.251   -7.7270  -2.2225   2.9376
 9MW  HBD2  H  HCH2  0   0.256   -6.6197  -3.5360   3.2762
 9MW  HAO1  H  H     0   0.254   -7.4886  -2.7871   0.4166
 9MW  HAB1  H  H     0   0.236   -7.6688  -5.1941   0.1353
 9MW  HAB2  H  H     0   0.233   -7.1509  -5.4581   1.8859
 9MW  H     H  HNH1  0   0.396   -4.5474   0.4717  -1.2102
 9MW  HA    H  HCH1  0   0.277   -6.3800   2.5385  -0.2866
 9MW  HB    H  HCH1  0   0.233   -7.5229   2.7570  -2.4138
 9MW  HG11  H  HCH3  0   0.230   -5.7875   4.4360  -1.7457
 9MW  HG12  H  HCH3  0   0.220   -4.5905   3.5592  -2.6990
 9MW  HG13  H  HCH3  0   0.232   -5.9758   4.2967  -3.4942
 9MW  HG21  H  HCH3  0   0.234   -6.9006   0.6883  -3.6109
 9MW  HG22  H  HCH3  0   0.234   -6.3951   2.0815  -4.5523
 9MW  HG23  H  HCH3  0   0.220   -5.2047   1.1757  -3.6296
 9MW  HBJ   H  HNH1  0   0.404   -8.5368   1.8072  -0.2934
 9MW  HBB1  H  HCH2  0   0.261  -10.1849   0.0926  -0.9702
 9MW  HBB2  H  HCH2  0   0.265   -8.9375  -1.1004  -0.6490
 9MW  HAN1  H  H     0   0.246   -8.9956  -0.4011   1.8364
 9MW  HAA1  H  H     0   0.241  -11.8396   0.1050   0.8044
 9MW  HAA2  H  H     0   0.245  -11.3084  -0.1659   2.5497

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
 9MW  CAR  CAP   aromatic  1.386  0.020  1.386
 9MW  CAR  CBV   aromatic  1.393  0.020  1.393
 9MW  CAP  NBI   aromatic  1.328  0.020  1.328
 9MW  NBI  CAQ   aromatic  1.329  0.020  1.329
 9MW  CAQ  CAS   aromatic  1.385  0.020  1.385
 9MW  CAS  CBV   aromatic  1.393  0.020  1.393
 9MW  CBV  CBW   single    1.473  0.020  1.473
 9MW  CBW  CBA   aromatic  1.396  0.020  1.396
 9MW  CBW  CAZ   aromatic  1.393  0.020  1.393
 9MW  CBA  CAY   aromatic  1.383  0.020  1.383
 9MW  CAY  CBT   aromatic  1.392  0.020  1.392
 9MW  CAZ  CAX   aromatic  1.387  0.020  1.387
 9MW  CAX  CBT   aromatic  1.389  0.020  1.389
 9MW  CBT  CBG   single    1.502  0.020  1.502
 9MW  CBG  NCA   single    1.460  0.020  1.460
 9MW  NCA  NBM   single    1.379  0.020  1.379
 9MW  NCA  CBE   single    1.455  0.020  1.455
 9MW  NBM  CBQ   single    1.348  0.020  1.348
 9MW  CBQ  OAK   double    1.216  0.020  1.216
 9MW  CBQ  CBZ   single    1.529  0.020  1.529
 9MW  CBZ  CCB   single    1.552  0.020  1.552
 9MW  CBZ  NBK   single    1.442  0.020  1.442
 9MW  CCB  CAG   single    1.530  0.020  1.530
 9MW  CCB  CAH   single    1.531  0.020  1.531
 9MW  CCB  CAF   single    1.528  0.020  1.528
 9MW  NBK  CBO   single    1.348  0.020  1.348
 9MW  CBO  OAI   double    1.214  0.020  1.214
 9MW  CBO  OBN   single    1.336  0.020  1.336
 9MW  OBN  CAC   single    1.422  0.020  1.422
 9MW  CBE  CBC   single    1.519  0.020  1.519
 9MW  CBC  CBF   single    1.523  0.020  1.523
 9MW  CBF  CCC   single    1.535  0.020  1.535
 9MW  CCC  CBH   single    1.541  0.020  1.541
 9MW  CCC  OAM   single    1.410  0.020  1.410
 9MW  CCC  CBR   single    1.540  0.020  1.540
 9MW  CBH  CBU   single    1.502  0.020  1.502
 9MW  CBU  CAW   aromatic  1.394  0.020  1.394
 9MW  CBU  CAV   aromatic  1.391  0.020  1.391
 9MW  CAW  CAU   aromatic  1.385  0.020  1.385
 9MW  CAU  CBS   aromatic  1.393  0.020  1.393
 9MW  CAV  CAT   aromatic  1.388  0.020  1.388
 9MW  CAT  CBS   aromatic  1.389  0.020  1.389
 9MW  CBS  CBD   single    1.508  0.020  1.508
 9MW  CBD  CAO   single    1.500  0.020  1.500
 9MW  CAO  CAB   double    1.328  0.020  1.328
 9MW  CBR  OAL   double    1.224  0.020  1.224
 9MW  CBR  N     single    1.338  0.020  1.338
 9MW  N    CA    single    1.440  0.020  1.440
 9MW  CA   CB    single    1.546  0.020  1.546
 9MW  CA   C     single    1.528  0.020  1.528
 9MW  CB   CG1   single    1.524  0.020  1.524
 9MW  CB   CG2   single    1.525  0.020  1.525
 9MW  C    O     double    1.221  0.020  1.221
 9MW  C    NBJ   single    1.343  0.020  1.343
 9MW  NBJ  CBB   single    1.447  0.020  1.447
 9MW  CBB  CAN   single    1.498  0.020  1.498
 9MW  CAN  CAA   double    1.327  0.020  1.327
 9MW  CAR  HAR   single    0.930  0.020  1.080
 9MW  CAP  HAP   single    0.930  0.020  1.080
 9MW  CAQ  HAQ   single    0.930  0.020  1.080
 9MW  CAS  HAS   single    0.930  0.020  1.080
 9MW  CBA  HBA   single    0.930  0.020  1.080
 9MW  CAZ  HAZ   single    0.930  0.020  1.080
 9MW  CAY  HAY   single    0.930  0.020  1.080
 9MW  CAX  HAX   single    0.930  0.020  1.080
 9MW  CBG  HBG1  single    0.970  0.020  1.090
 9MW  CBG  HBG2  single    0.970  0.020  1.090
 9MW  NBM  HBM   single    0.860  0.020  1.020
 9MW  CBE  HBE1  single    0.970  0.020  1.090
 9MW  CBE  HBE2  single    0.970  0.020  1.090
 9MW  CBZ  HBZ   single    0.970  0.020  1.090
 9MW  NBK  HBK   single    0.860  0.020  1.020
 9MW  CAG  HAG1  single    0.970  0.020  1.090
 9MW  CAG  HAG2  single    0.970  0.020  1.090
 9MW  CAG  HAG3  single    0.970  0.020  1.090
 9MW  CAH  HAH1  single    0.970  0.020  1.090
 9MW  CAH  HAH2  single    0.970  0.020  1.090
 9MW  CAH  HAH3  single    0.970  0.020  1.090
 9MW  CAF  HAF1  single    0.970  0.020  1.090
 9MW  CAF  HAF2  single    0.970  0.020  1.090
 9MW  CAF  HAF3  single    0.970  0.020  1.090
 9MW  CAC  HAC1  single    0.970  0.020  1.090
 9MW  CAC  HAC2  single    0.970  0.020  1.090
 9MW  CAC  HAC3  single    0.970  0.020  1.090
 9MW  CBC  HBC1  single    0.970  0.020  1.090
 9MW  CBC  HBC2  single    0.970  0.020  1.090
 9MW  CBF  HBF1  single    0.970  0.020  1.090
 9MW  CBF  HBF2  single    0.970  0.020  1.090
 9MW  CBH  HBH1  single    0.970  0.020  1.090
 9MW  CBH  HBH2  single    0.970  0.020  1.090
 9MW  OAM  HAM   single    0.850  0.020  0.980
 9MW  CAW  HAW   single    0.930  0.020  1.080
 9MW  CAV  HAV   single    0.930  0.020  1.080
 9MW  CAU  HAU   single    0.930  0.020  1.080
 9MW  CAT  HAT   single    0.930  0.020  1.080
 9MW  CBD  HBD1  single    0.970  0.020  1.090
 9MW  CBD  HBD2  single    0.970  0.020  1.090
 9MW  CAO  HAO1  single    0.930  0.020  1.080
 9MW  CAB  HAB1  single    0.930  0.020  1.080
 9MW  CAB  HAB2  single    0.930  0.020  1.080
 9MW  N    H     single    0.860  0.020  1.020
 9MW  CA   HA    single    0.970  0.020  1.090
 9MW  CB   HB    single    0.970  0.020  1.090
 9MW  CG1  HG11  single    0.970  0.020  1.090
 9MW  CG1  HG12  single    0.970  0.020  1.090
 9MW  CG1  HG13  single    0.970  0.020  1.090
 9MW  CG2  HG21  single    0.970  0.020  1.090
 9MW  CG2  HG22  single    0.970  0.020  1.090
 9MW  CG2  HG23  single    0.970  0.020  1.090
 9MW  NBJ  HBJ   single    0.860  0.020  1.020
 9MW  CBB  HBB1  single    0.970  0.020  1.090
 9MW  CBB  HBB2  single    0.970  0.020  1.090
 9MW  CAN  HAN1  single    0.930  0.020  1.080
 9MW  CAA  HAA1  single    0.930  0.020  1.080
 9MW  CAA  HAA2  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
 9MW  HAB2  CAB  HAB1  116.76  3.000
 9MW  HAB2  CAB  CAO   121.69  3.000
 9MW  HAB1  CAB  CAO   121.55  3.000
 9MW  HAO1  CAO  CBD   115.69  3.000
 9MW  HAO1  CAO  CAB   119.56  3.000
 9MW  CBD   CAO  CAB   124.74  3.000
 9MW  HBD2  CBD  HBD1  106.31  3.000
 9MW  HBD2  CBD  CBS   110.78  3.000
 9MW  HBD1  CBD  CBS   108.95  3.000
 9MW  HBD2  CBD  CAO   109.57  3.000
 9MW  HBD1  CBD  CAO   109.59  3.000
 9MW  CBS   CBD  CAO   111.50  3.000
 9MW  CAU   CBS  CAT   118.12  3.000
 9MW  CAT   CBS  CBD   121.42  3.000
 9MW  CAU   CBS  CBD   120.44  3.000
 9MW  HAT   CAT  CAV   119.25  3.000
 9MW  HAT   CAT  CBS   119.76  3.000
 9MW  CAV   CAT  CBS   120.99  3.000
 9MW  HAV   CAV  CBU   119.82  3.000
 9MW  HAV   CAV  CAT   119.25  3.000
 9MW  CBU   CAV  CAT   120.93  3.000
 9MW  HAU   CAU  CAW   119.45  3.000
 9MW  HAU   CAU  CBS   119.64  3.000
 9MW  CAW   CAU  CBS   120.92  3.000
 9MW  HAW   CAW  CBU   119.52  3.000
 9MW  HAW   CAW  CAU   119.48  3.000
 9MW  CBU   CAW  CAU   120.99  3.000
 9MW  CBH   CBU  CAW   120.71  3.000
 9MW  CAW   CBU  CAV   118.02  3.000
 9MW  CBH   CBU  CAV   121.23  3.000
 9MW  HBH2  CBH  HBH1  106.91  3.000
 9MW  HBH2  CBH  CCC   108.12  3.000
 9MW  HBH1  CBH  CCC   108.15  3.000
 9MW  HBH2  CBH  CBU   109.76  3.000
 9MW  HBH1  CBH  CBU   110.54  3.000
 9MW  CCC   CBH  CBU   113.15  3.000
 9MW  CCC   CBR  N     115.40  3.000
 9MW  N     CBR  OAL   124.17  3.000
 9MW  CCC   CBR  OAL   120.41  3.000
 9MW  H     N    CA    117.03  3.000
 9MW  H     N    CBR   117.41  3.000
 9MW  CA    N    CBR   123.45  3.000
 9MW  HA    CA   C     109.31  3.000
 9MW  HA    CA   CB    107.78  3.000
 9MW  C     CA   CB    110.39  3.000
 9MW  HA    CA   N     108.00  3.000
 9MW  C     CA   N     108.43  3.000
 9MW  CB    CA   N     112.86  3.000
 9MW  HB    CB   CG2   108.35  3.000
 9MW  HB    CB   CG1   107.65  3.000
 9MW  CG2   CB   CG1   110.69  3.000
 9MW  HB    CB   CA    106.41  3.000
 9MW  CG2   CB   CA    112.68  3.000
 9MW  CG1   CB   CA    110.80  3.000
 9MW  HG13  CG1  HG12  107.46  3.000
 9MW  HG13  CG1  HG11  107.99  3.000
 9MW  HG12  CG1  HG11  107.92  3.000
 9MW  HG13  CG1  CB    110.01  3.000
 9MW  HG12  CG1  CB    111.52  3.000
 9MW  HG11  CG1  CB    111.77  3.000
 9MW  HG23  CG2  HG22  107.30  3.000
 9MW  HG23  CG2  HG21  107.96  3.000
 9MW  HG22  CG2  HG21  107.26  3.000
 9MW  HG23  CG2  CB    111.26  3.000
 9MW  HG22  CG2  CB    110.07  3.000
 9MW  HG21  CG2  CB    112.77  3.000
 9MW  NBJ   C    O     124.13  3.000
 9MW  NBJ   C    CA    114.12  3.000
 9MW  O     C    CA    121.69  3.000
 9MW  HBJ   NBJ  CBB   116.88  3.000
 9MW  HBJ   NBJ  C     118.46  3.000
 9MW  CBB   NBJ  C     124.61  3.000
 9MW  HBB2  CBB  HBB1  107.11  3.000
 9MW  HBB2  CBB  CAN   110.20  3.000
 9MW  HBB1  CBB  CAN   110.27  3.000
 9MW  HBB2  CBB  NBJ   107.71  3.000
 9MW  HBB1  CBB  NBJ   109.75  3.000
 9MW  CAN   CBB  NBJ   111.65  3.000
 9MW  HAN1  CAN  CAA   119.76  3.000
 9MW  HAN1  CAN  CBB   116.01  3.000
 9MW  CAA   CAN  CBB   124.23  3.000
 9MW  HAA2  CAA  HAA1  116.76  3.000
 9MW  HAA2  CAA  CAN   121.53  3.000
 9MW  HAA1  CAA  CAN   121.71  3.000
 9MW  HAM   OAM  CCC   109.01  3.000
 9MW  HBF2  CBF  HBF1  105.89  3.000
 9MW  HBF2  CBF  CCC   108.03  3.000
 9MW  HBF1  CBF  CCC   109.19  3.000
 9MW  HBF2  CBF  CBC   109.61  3.000
 9MW  HBF1  CBF  CBC   109.90  3.000
 9MW  CCC   CBF  CBC   113.89  3.000
 9MW  HBC2  CBC  HBC1  106.51  3.000
 9MW  HBC2  CBC  CBE   109.29  3.000
 9MW  HBC1  CBC  CBE   108.56  3.000
 9MW  HBC2  CBC  CBF   109.99  3.000
 9MW  HBC1  CBC  CBF   110.42  3.000
 9MW  CBE   CBC  CBF   111.91  3.000
 9MW  HBE2  CBE  HBE1  106.55  3.000
 9MW  HBE2  CBE  NCA   107.17  3.000
 9MW  HBE1  CBE  NCA   111.51  3.000
 9MW  HBE2  CBE  CBC   109.81  3.000
 9MW  HBE1  CBE  CBC   110.39  3.000
 9MW  NCA   CBE  CBC   111.24  3.000
 9MW  CBG   NCA  NBM   110.04  3.000
 9MW  NBM   NCA  CBE   111.77  3.000
 9MW  CBG   NCA  CBE   114.29  3.000
 9MW  HBM   NBM  CBQ   119.16  3.000
 9MW  HBM   NBM  NCA   118.01  3.000
 9MW  CBQ   NBM  NCA   121.47  3.000
 9MW  CBZ   CBQ  OAK   121.63  3.000
 9MW  CBZ   CBQ  NBM   114.14  3.000
 9MW  OAK   CBQ  NBM   124.22  3.000
 9MW  CBF   CCC  OAM   110.95  3.000
 9MW  OAM   CCC  CBR   111.71  3.000
 9MW  CBF   CCC  CBR   108.84  3.000
 9MW  CBR   CCC  CBH   106.93  3.000
 9MW  OAM   CCC  CBH   106.96  3.000
 9MW  CBF   CCC  CBH   111.38  3.000
 9MW  HBZ   CBZ  NBK   107.02  3.000
 9MW  HBZ   CBZ  CCB   106.91  3.000
 9MW  NBK   CBZ  CCB   113.06  3.000
 9MW  HBZ   CBZ  CBQ   109.18  3.000
 9MW  NBK   CBZ  CBQ   106.80  3.000
 9MW  CCB   CBZ  CBQ   113.64  3.000
 9MW  CAF   CCB  CAH   109.27  3.000
 9MW  CAF   CCB  CAG   109.66  3.000
 9MW  CAH   CCB  CAG   108.62  3.000
 9MW  CAF   CCB  CBZ   112.08  3.000
 9MW  CAH   CCB  CBZ   107.96  3.000
 9MW  CAG   CCB  CBZ   109.17  3.000
 9MW  HAG3  CAG  HAG2  106.95  3.000
 9MW  HAG3  CAG  HAG1  108.05  3.000
 9MW  HAG2  CAG  HAG1  107.40  3.000
 9MW  HAG3  CAG  CCB   112.58  3.000
 9MW  HAG2  CAG  CCB   110.16  3.000
 9MW  HAG1  CAG  CCB   111.47  3.000
 9MW  HAH3  CAH  HAH2  107.84  3.000
 9MW  HAH3  CAH  HAH1  108.10  3.000
 9MW  HAH2  CAH  HAH1  107.34  3.000
 9MW  HAH3  CAH  CCB   111.49  3.000
 9MW  HAH2  CAH  CCB   109.95  3.000
 9MW  HAH1  CAH  CCB   111.94  3.000
 9MW  HAF3  CAF  HAF2  107.23  3.000
 9MW  HAF3  CAF  HAF1  108.11  3.000
 9MW  HAF2  CAF  HAF1  107.45  3.000
 9MW  HAF3  CAF  CCB   111.80  3.000
 9MW  HAF2  CAF  CCB   109.72  3.000
 9MW  HAF1  CAF  CCB   112.32  3.000
 9MW  HBK   NBK  CBO   118.34  3.000
 9MW  HBK   NBK  CBZ   117.44  3.000
 9MW  CBO   NBK  CBZ   122.86  3.000
 9MW  OBN   CBO  OAI   123.85  3.000
 9MW  OBN   CBO  NBK   110.57  3.000
 9MW  OAI   CBO  NBK   125.58  3.000
 9MW  CAC   OBN  CBO   116.80  3.000
 9MW  HAC3  CAC  HAC2  109.21  3.000
 9MW  HAC3  CAC  HAC1  108.88  3.000
 9MW  HAC2  CAC  HAC1  109.21  3.000
 9MW  HAC3  CAC  OBN   111.86  3.000
 9MW  HAC2  CAC  OBN   111.71  3.000
 9MW  HAC1  CAC  OBN   105.86  3.000
 9MW  HBG2  CBG  HBG1  107.04  3.000
 9MW  HBG2  CBG  CBT   110.82  3.000
 9MW  HBG1  CBG  CBT   110.04  3.000
 9MW  HBG2  CBG  NCA   107.32  3.000
 9MW  HBG1  CBG  NCA   111.98  3.000
 9MW  CBT   CBG  NCA   109.60  3.000
 9MW  CAY   CBT  CAX   118.57  3.000
 9MW  CAX   CBT  CBG   121.07  3.000
 9MW  CAY   CBT  CBG   120.20  3.000
 9MW  HAX   CAX  CAZ   119.36  3.000
 9MW  HAX   CAX  CBT   119.67  3.000
 9MW  CAZ   CAX  CBT   120.95  3.000
 9MW  HAZ   CAZ  CBW   120.20  3.000
 9MW  HAZ   CAZ  CAX   119.28  3.000
 9MW  CBW   CAZ  CAX   120.48  3.000
 9MW  HAY   CAY  CBA   119.58  3.000
 9MW  HAY   CAY  CBT   119.70  3.000
 9MW  CBA   CAY  CBT   120.72  3.000
 9MW  HBA   CBA  CBW   119.87  3.000
 9MW  HBA   CBA  CAY   119.38  3.000
 9MW  CBW   CBA  CAY   120.75  3.000
 9MW  CBV   CBW  CBA   120.67  3.000
 9MW  CBA   CBW  CAZ   118.52  3.000
 9MW  CBV   CBW  CAZ   120.81  3.000
 9MW  CAS   CBV  CAR   116.88  3.000
 9MW  CAS   CBV  CBW   121.48  3.000
 9MW  CAR   CBV  CBW   121.64  3.000
 9MW  HAR   CAR  CAP   119.50  3.000
 9MW  HAR   CAR  CBV   121.16  3.000
 9MW  CAP   CAR  CBV   119.33  3.000
 9MW  HAP   CAP  NBI   116.60  3.000
 9MW  HAP   CAP  CAR   119.70  3.000
 9MW  NBI   CAP  CAR   123.70  3.000
 9MW  CAQ   NBI  CAP   117.04  3.000
 9MW  HAQ   CAQ  CAS   119.67  3.000
 9MW  HAQ   CAQ  NBI   116.57  3.000
 9MW  CAS   CAQ  NBI   123.76  3.000
 9MW  HAS   CAS  CAQ   119.53  3.000
 9MW  HAS   CAS  CBV   121.17  3.000
 9MW  CAQ   CAS  CBV   119.29  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
 9MW  CONST_01  CBU   CAW  CAU  CBS     0.00   0.0  0
 9MW  CONST_02  CBU   CAV  CAT  CBS     0.00   0.0  0
 9MW  CONST_03  CAW   CBU  CAV  CAT     0.00   0.0  0
 9MW  CONST_04  CAW   CAU  CBS  CAT     0.00   0.0  0
 9MW  CONST_05  CAU   CAW  CBU  CAV     0.00   0.0  0
 9MW  CONST_06  CAU   CBS  CAT  CAV     0.00   0.0  0
 9MW  CONST_07  CBW   CBA  CAY  CBT     0.00   0.0  0
 9MW  CONST_08  CBW   CAZ  CAX  CBT     0.00   0.0  0
 9MW  CONST_09  CBV   CBW  CAZ  CAX   180.00   0.0  0
 9MW  CONST_10  CBA   CBW  CAZ  CAX     0.00   0.0  0
 9MW  CONST_11  CBA   CAY  CBT  CAX     0.00   0.0  0
 9MW  CONST_14  CAY   CBA  CBW  CAZ     0.00   0.0  0
 9MW  CONST_15  CAY   CBT  CAX  CAZ     0.00   0.0  0
 9MW  CONST_16  CBV   CBW  CBA  CAY   180.00   0.0  0
 9MW  CONST_19  CAP   CAR  CBV  CBW   180.00   0.0  0
 9MW  CONST_20  CAQ   CAS  CBV  CBW   180.00   0.0  0
 9MW  CONST_21  NBI   CAP  CAR  CBV     0.00   0.0  0
 9MW  CONST_22  NBI   CAQ  CAS  CBV     0.00   0.0  0
 9MW  CONST_23  CAQ   NBI  CAP  CAR     0.00   0.0  0
 9MW  CONST_24  CAQ   CAS  CBV  CAR     0.00   0.0  0
 9MW  CONST_25  CAS   CBV  CAR  CAP     0.00   0.0  0
 9MW  CONST_26  CAS   CAQ  NBI  CAP     0.00   0.0  0
 9MW  CONST_27  CAW   CAU  CBS  CBD   180.00   0.0  0
 9MW  CONST_28  CAV   CAT  CBS  CBD   180.00   0.0  0
 9MW  CONST_29  CBH   CBU  CAV  CAT   180.00   0.0  0
 9MW  CONST_30  CBH   CBU  CAW  CAU   180.00   0.0  0
 9MW  CONST_31  CBA   CAY  CBT  CBG   180.00   0.0  0
 9MW  CONST_32  CAZ   CAX  CBT  CBG   180.00   0.0  0
 9MW  CONST_33  HAW   CAW  CAU  CBS   180.00   0.0  0
 9MW  CONST_34  HAV   CAV  CAT  CBS   180.00   0.0  0
 9MW  CONST_35  HAU   CAU  CBS  CAT   180.00   0.0  0
 9MW  CONST_36  HAT   CAT  CBS  CAU   180.00   0.0  0
 9MW  CONST_37  HBA   CBA  CAY  CBT   180.00   0.0  0
 9MW  CONST_38  HAZ   CAZ  CAX  CBT   180.00   0.0  0
 9MW  CONST_39  HAY   CAY  CBT  CAX   180.00   0.0  0
 9MW  CONST_40  HAX   CAX  CBT  CAY   180.00   0.0  0
 9MW  CONST_41  HAR   CAR  CBV  CBW     0.00   0.0  0
 9MW  CONST_42  HAS   CAS  CBV  CBW     0.00   0.0  0
 9MW  CONST_43  HAP   CAP  CAR  CBV   180.00   0.0  0
 9MW  CONST_44  HAQ   CAQ  CAS  CBV   180.00   0.0  0
 9MW  CONST_45  CA    N    CBR  OAL     0.00   0.0  0
 9MW  CONST_46  CCC   CBR  N    CA    180.00   0.0  0
 9MW  CONST_47  CBB   NBJ  C    CA    180.00   0.0  0
 9MW  CONST_48  CBB   NBJ  C    O       0.00   0.0  0
 9MW  CONST_49  OAK   CBQ  NBM  NCA     0.00   0.0  0
 9MW  CONST_50  CBZ   CBQ  NBM  NCA   180.00   0.0  0
 9MW  CONST_51  H     N    CBR  OAL   180.00   0.0  0
 9MW  CONST_52  HBJ   NBJ  C    CA      0.00   0.0  0
 9MW  CONST_53  HBM   NBM  CBQ  OAK   180.00   0.0  0
 9MW  Var_01    CAU   CBS  CBD  CAO   -60.39  30.0  1
 9MW  Var_02    CCC   CBH  CBU  CAV   -91.14  30.0  2
 9MW  Var_03    CAY   CBT  CBG  NCA   -68.19  30.0  3
 9MW  Var_04    CBS   CBD  CAO  CAB   125.91  30.0  1
 9MW  Var_05    CBT   CBG  NCA  CBE   177.25  30.0  1
 9MW  Var_06    CAN   CBB  NBJ  C     115.06  30.0  3
 9MW  Var_07    CAA   CAN  CBB  NBJ   125.06  30.0  3
 9MW  Var_08    NCA   CBE  CBC  CBF  -177.70  30.0  1
 9MW  Var_09    CBG   NCA  CBE  CBC  -165.70  30.0  2
 9MW  Var_10    CBQ   NBM  NCA  CBE  -122.69  30.0  2
 9MW  Var_11    CCC   CBF  CBC  CBE   166.41  30.0  3
 9MW  Var_12    OAI   CBO  NBK  CBZ    -7.51  30.0  2
 9MW  Var_13    HAB1  CAB  CAO  CBD  -179.97   0.0  2
 9MW  Var_14    HAA1  CAA  CAN  CBB    -0.58   0.0  2
 9MW  Var_15    HG11  CG1  CB   CA    -52.58  30.0  3
 9MW  Var_16    HG21  CG2  CB   CA     63.88  30.0  3
 9MW  Var_17    HAG1  CAG  CCB  CBZ    53.06  30.0  3
 9MW  Var_18    HAH1  CAH  CCB  CBZ    63.16  30.0  3
 9MW  Var_19    HAF1  CAF  CCB  CBZ    65.77  30.0  3
 9MW  Var_20    HAC1  CAC  OBN  CBO  -179.74  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
 9MW  chir_01  CA   N    CB   C    negativ
 9MW  chir_02  CCC  CBR  CBH  CBF  positiv
 9MW  chir_03  CBZ  CBQ  CCB  NBK  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
 9MW  plan-1  CBD   0.020
 9MW  plan-1  CBS   0.020
 9MW  plan-1  CAT   0.020
 9MW  plan-1  CAV   0.020
 9MW  plan-1  CAU   0.020
 9MW  plan-1  CAW   0.020
 9MW  plan-1  CBU   0.020
 9MW  plan-1  CBH   0.020
 9MW  plan-1  HAW   0.020
 9MW  plan-1  HAV   0.020
 9MW  plan-1  HAU   0.020
 9MW  plan-1  HAT   0.020
 9MW  plan-2  NBK   0.020
 9MW  plan-2  CBO   0.020
 9MW  plan-2  OAI   0.020
 9MW  plan-2  OBN   0.020
 9MW  plan-3  CAB   0.020
 9MW  plan-3  CAO   0.020
 9MW  plan-3  CBD   0.020
 9MW  plan-3  HAO1  0.020
 9MW  plan-3  HAB1  0.020
 9MW  plan-3  HAB2  0.020
 9MW  plan-4  CBB   0.020
 9MW  plan-4  CAN   0.020
 9MW  plan-4  CAA   0.020
 9MW  plan-4  HAN1  0.020
 9MW  plan-4  HAA1  0.020
 9MW  plan-4  HAA2  0.020
 9MW  plan-5  CBG   0.020
 9MW  plan-5  CBT   0.020
 9MW  plan-5  CAX   0.020
 9MW  plan-5  CAZ   0.020
 9MW  plan-5  CAY   0.020
 9MW  plan-5  CBA   0.020
 9MW  plan-5  CBW   0.020
 9MW  plan-5  CBV   0.020
 9MW  plan-5  HBA   0.020
 9MW  plan-5  HAZ   0.020
 9MW  plan-5  HAY   0.020
 9MW  plan-5  HAX   0.020
 9MW  plan-6  CBW   0.020
 9MW  plan-6  CBV   0.020
 9MW  plan-6  CAR   0.020
 9MW  plan-6  CAP   0.020
 9MW  plan-6  NBI   0.020
 9MW  plan-6  CAQ   0.020
 9MW  plan-6  CAS   0.020
 9MW  plan-6  HAR   0.020
 9MW  plan-6  HAP   0.020
 9MW  plan-6  HAQ   0.020
 9MW  plan-6  HAS   0.020
 9MW  plan-7  CBR   0.020
 9MW  plan-7  OAL   0.020
 9MW  plan-7  N     0.020
 9MW  plan-7  CA    0.020
 9MW  plan-7  CCC   0.020
 9MW  plan-7  H     0.020
 9MW  plan-8  CA    0.020
 9MW  plan-8  C     0.020
 9MW  plan-8  O     0.020
 9MW  plan-8  NBJ   0.020
 9MW  plan-8  CBB   0.020
 9MW  plan-8  HBJ   0.020
 9MW  plan-9  NCA   0.020
 9MW  plan-9  NBM   0.020
 9MW  plan-9  CBQ   0.020
 9MW  plan-9  OAK   0.020
 9MW  plan-9  CBZ   0.020
 9MW  plan-9  HBM   0.020

