# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun  5 08:27:45 2020
#   Inital geometry file: a 273 line input string
#   Ligand name: methyl {(2S)-1-[2-(biphenyl-4-ylmethyl)-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}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)c3ccccc3)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
 M17  M17  'methyl {(2S)-1-[2-(biphenyl-4-ylmethyl)-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}hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate'  ligand  114  55  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_M17
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
 M17  CAB   C  C2    0  -0.535  -11.1961  -2.9560  -1.7094
 M17  CAO   C  C1    0  -0.142  -10.0591  -3.5996  -1.9450
 M17  CBD   C  CH2   0  -0.584   -8.8668  -3.0033  -2.6321
 M17  CBS   C  CR6   0   0.116   -7.6770  -2.9451  -1.7059
 M17  CAT   C  CR16  0  -0.304   -6.6529  -3.8843  -1.7810
 M17  CAV   C  CR16  0  -0.292   -5.5791  -3.8446  -0.9028
 M17  CAU   C  CR16  0  -0.273   -7.5984  -1.9691  -0.7173
 M17  CAW   C  CR16  0  -0.300   -6.5228  -1.9267   0.1572
 M17  CBU   C  CR6   0   0.150   -5.4920  -2.8605   0.0790
 M17  CBH   C  CH2   0  -0.552   -4.3307  -2.8122   1.0299
 M17  CCC   C  CT    0   0.104   -3.0334  -2.2165   0.4375
 M17  CBR   C  C     0   0.556   -3.2476  -0.7880  -0.0977
 M17  OAL   O  O     0  -0.463   -2.9427  -0.4663  -1.2301
 M17  N     N  NH1   0  -0.640   -3.7507   0.0743   0.8066
 M17  CA    C  CH1   0  -0.183   -3.8778   1.5004   0.6115
 M17  CB    C  CH1   0  -0.225   -5.3363   1.9212   0.3273
 M17  CG2   C  CH3   0  -0.677   -5.5273   3.4346   0.3898
 M17  CG1   C  CH3   0  -0.663   -5.7888   1.3976  -1.0304
 M17  C     C  C     0   0.564   -3.3619   2.1659   1.8858
 M17  O     O  O     0  -0.490   -3.6535   1.7195   2.9869
 M17  NBJ   N  NH1   0  -0.634   -2.6000   3.2519   1.7106
 M17  CBB   C  CH2   0  -0.316   -2.1297   4.0745   2.8105
 M17  CAN   C  C1    0  -0.212   -0.9824   4.9250   2.3683
 M17  CAA   C  C2    0  -0.512   -0.9867   6.2508   2.4083
 M17  OAM   O  OH1   0  -0.652   -2.6094  -2.9636  -0.6697
 M17  CBF   C  CH2   0  -0.460   -1.9504  -2.1866   1.5295
 M17  CBC   C  CH2   0  -0.447   -0.5865  -1.7207   1.0396
 M17  CBE   C  CH2   0  -0.258    0.3778  -1.5183   2.1972
 M17  NCA   N  NT    0  -0.276    1.7323  -1.2663   1.7314
 M17  NBM   N  NH1   0  -0.516    1.8277  -0.1110   0.9845
 M17  CBQ   C  C     0   0.597    2.1736  -0.1463  -0.3171
 M17  OAK   O  O     0  -0.469    2.3053  -1.1717  -0.9572
 M17  CBZ   C  CH1   0  -0.183    2.3898   1.2283  -0.9586
 M17  CCB   C  CT    0  -0.082    1.0751   1.8749  -1.4869
 M17  CAH   C  CH3   0  -0.683    0.1520   2.2193  -0.3167
 M17  CAF   C  CH3   0  -0.645    1.4348   3.1772  -2.2050
 M17  CAG   C  CH3   0  -0.649    0.3369   0.9447  -2.4498
 M17  NBK   N  NH1   0  -0.653    3.3736   1.0586  -1.9954
 M17  CBO   C  C     0   0.756    4.5041   1.7849  -2.0755
 M17  OAI   O  O     0  -0.516    4.8120   2.7055  -1.3472
 M17  OBN   O  O2    0  -0.482    5.2561   1.3602  -3.0976
 M17  CAC   C  CH3   0  -0.419    6.4476   2.0878  -3.3686
 M17  CBG   C  CH2   0  -0.354    2.7352  -1.2712   2.7897
 M17  CBT   C  CR6   0   0.087    4.1041  -1.0895   2.1995
 M17  CAX   C  CR16  0  -0.286    4.8100   0.0928   2.3820
 M17  CAZ   C  CR16  0  -0.294    6.0369   0.2931   1.7679
 M17  CAY   C  CR16  0  -0.245    4.6594  -2.0748   1.3886
 M17  CBA   C  CR16  0  -0.305    5.8868  -1.8816   0.7794
 M17  CBW   C  CR6   0   0.086    6.5941  -0.6894   0.9517
 M17  CBV   C  CR6   0   0.088    7.8914  -0.4699   0.2824
 M17  CAR   C  CR16  0  -0.314    8.8076  -1.5116   0.1262
 M17  CAP   C  CR16  0  -0.240   10.0252  -1.2989  -0.5041
 M17  CXX   C  CR16  0  -0.268   10.3517  -0.0390  -0.9887
 M17  CAQ   C  CR16  0  -0.240    9.4484   1.0054  -0.8398
 M17  CAS   C  CR16  0  -0.312    8.2301   0.7910  -0.2122
 M17  HAB1  H  H     0   0.233  -11.3422  -1.9279  -2.0199
 M17  HAB2  H  H     0   0.237  -12.0214  -3.4318  -1.1961
 M17  HAO1  H  H     0   0.247   -9.9493  -4.6286  -1.6141
 M17  HBD1  H  HCH2  0   0.259   -8.6113  -3.6051  -3.5085
 M17  HBD2  H  HCH2  0   0.255   -9.1141  -2.0021  -2.9936
 M17  HAT   H  HCR6  0   0.245   -6.6932  -4.6611  -2.5359
 M17  HAU   H  HCR6  0   0.243   -8.3843  -1.2275  -0.6284
 M17  HAV   H  HCR6  0   0.237   -4.8104  -4.6028  -0.9789
 M17  HAW   H  HCR6  0   0.244   -6.4898  -1.1543   0.9163
 M17  HBH1  H  HCH2  0   0.253   -4.6157  -2.2697   1.9341
 M17  HBH2  H  HCH2  0   0.267   -4.0876  -3.8241   1.3688
 M17  HAM   H  HOH1  0   0.450   -2.3643  -3.8427  -0.3613
 M17  HBF1  H  HCH2  0   0.230   -2.2849  -1.5581   2.3601
 M17  HBF2  H  HCH2  0   0.248   -1.8618  -3.1949   1.9491
 M17  H     H  HNH1  0   0.392   -3.9830  -0.2552   1.7311
 M17  HA    H  HCH1  0   0.267   -3.2567   1.7845  -0.2423
 M17  HB    H  HCH1  0   0.232   -5.9581   1.4649   1.1059
 M17  HG21  H  HCH3  0   0.223   -4.8716   3.9466  -0.3180
 M17  HG22  H  HCH3  0   0.241   -6.5535   3.6895   0.1244
 M17  HG23  H  HCH3  0   0.237   -5.3399   3.8465   1.3817
 M17  HG11  H  HCH3  0   0.250   -5.6638   0.3211  -1.1231
 M17  HG12  H  HCH3  0   0.229   -6.8465   1.6157  -1.1850
 M17  HG13  H  HCH3  0   0.219   -5.2283   1.8743  -1.8375
 M17  HBJ   H  HNH1  0   0.403   -2.4715   3.6075   0.7769
 M17  HBB1  H  HCH2  0   0.250   -2.9382   4.6984   3.2023
 M17  HBB2  H  HCH2  0   0.260   -1.8096   3.4147   3.6195
 M17  HAN1  H  H     0   0.260   -0.1037   4.3986   2.0077
 M17  HAA1  H  H     0   0.245   -1.8474   6.8071   2.7607
 M17  HAA2  H  H     0   0.248   -0.1273   6.8278   2.0939
 M17  HBC1  H  HCH2  0   0.235   -0.1593  -2.4489   0.3495
 M17  HBC2  H  HCH2  0   0.240   -0.6819  -0.7864   0.4816
 M17  HBE1  H  HCH2  0   0.203    0.0129  -0.7143   2.8560
 M17  HBE2  H  HCH2  0   0.239    0.4179  -2.4264   2.8043
 M17  HBM   H  HNH1  0   0.390    1.7614   0.7805   1.4637
 M17  HBG1  H  HCH2  0   0.227    2.5453  -0.4890   3.5407
 M17  HBG2  H  HCH2  0   0.260    2.6578  -2.2316   3.3046
 M17  HBZ   H  HCH1  0   0.276    2.8138   1.9105  -0.2172
 M17  HBK   H  HNH1  0   0.395    3.2708   0.2652  -2.6089
 M17  HAH1  H  HCH3  0   0.235    0.6535   2.8454   0.4256
 M17  HAH2  H  HCH3  0   0.234   -0.7089   2.7797  -0.6859
 M17  HAH3  H  HCH3  0   0.236   -0.2369   1.3362   0.1898
 M17  HAF1  H  HCH3  0   0.233    2.0486   3.0008  -3.0880
 M17  HAF2  H  HCH3  0   0.233    0.5259   3.6823  -2.5364
 M17  HAF3  H  HCH3  0   0.227    1.9756   3.8596  -1.5461
 M17  HAG1  H  HCH3  0   0.236   -0.0135   0.0370  -1.9569
 M17  HAG2  H  HCH3  0   0.231   -0.5426   1.4524  -2.8486
 M17  HAG3  H  HCH3  0   0.225    0.9577   0.6556  -3.3001
 M17  HAC1  H  HCH3  0   0.248    6.8996   1.6062  -4.2312
 M17  HAC2  H  HCH3  0   0.234    6.2383   3.1299  -3.6106
 M17  HAC3  H  HCH3  0   0.232    7.1464   2.0484  -2.5341
 M17  HAX   H  HCR6  0   0.248    4.3948   0.8734   3.0092
 M17  HAY   H  HCR6  0   0.243    4.1181  -2.9972   1.2176
 M17  HAZ   H  HCR6  0   0.249    6.5668   1.2220   1.9384
 M17  HBA   H  HCR6  0   0.249    6.2866  -2.6570   0.1375
 M17  HAR   H  HCR6  0   0.253    8.5763  -2.4955   0.5153
 M17  HAS   H  HCR6  0   0.251    7.5225   1.6069  -0.1280
 M17  HAP   H  HCR6  0   0.257   10.7229  -2.1194  -0.6106
 M17  HXX   H  HCR6  0   0.257   11.3014   0.1279  -1.4802
 M17  HAQ   H  HCR6  0   0.259    9.6895   1.9898  -1.2204

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
 M17  CAB  CAO   double    1.328  0.020  1.328
 M17  CAO  CBD   single    1.500  0.020  1.500
 M17  CBD  CBS   single    1.509  0.020  1.509
 M17  CBS  CAT   aromatic  1.392  0.020  1.392
 M17  CBS  CAU   aromatic  1.391  0.020  1.391
 M17  CAT  CAV   aromatic  1.388  0.020  1.388
 M17  CAV  CBU   aromatic  1.393  0.020  1.393
 M17  CAU  CAW   aromatic  1.387  0.020  1.387
 M17  CAW  CBU   aromatic  1.393  0.020  1.393
 M17  CBU  CBH   single    1.502  0.020  1.502
 M17  CBH  CCC   single    1.546  0.020  1.546
 M17  CCC  CBR   single    1.540  0.020  1.540
 M17  CCC  OAM   single    1.401  0.020  1.401
 M17  CCC  CBF   single    1.538  0.020  1.538
 M17  CBR  OAL   double    1.216  0.020  1.216
 M17  CBR  N     single    1.347  0.020  1.347
 M17  N    CA    single    1.445  0.020  1.445
 M17  CA   CB    single    1.544  0.020  1.544
 M17  CA   C     single    1.527  0.020  1.527
 M17  CB   CG2   single    1.527  0.020  1.527
 M17  CB   CG1   single    1.524  0.020  1.524
 M17  C    O     double    1.223  0.020  1.223
 M17  C    NBJ   single    1.338  0.020  1.338
 M17  NBJ  CBB   single    1.452  0.020  1.452
 M17  CBB  CAN   single    1.495  0.020  1.495
 M17  CAN  CAA   double    1.326  0.020  1.326
 M17  CBF  CBC   single    1.522  0.020  1.522
 M17  CBC  CBE   single    1.520  0.020  1.520
 M17  CBE  NCA   single    1.454  0.020  1.454
 M17  NCA  NBM   single    1.379  0.020  1.379
 M17  NCA  CBG   single    1.458  0.020  1.458
 M17  NBM  CBQ   single    1.347  0.020  1.347
 M17  CBQ  OAK   double    1.216  0.020  1.216
 M17  CBQ  CBZ   single    1.532  0.020  1.532
 M17  CBZ  CCB   single    1.557  0.020  1.557
 M17  CBZ  NBK   single    1.439  0.020  1.439
 M17  CCB  CAH   single    1.530  0.020  1.530
 M17  CCB  CAF   single    1.530  0.020  1.530
 M17  CCB  CAG   single    1.529  0.020  1.529
 M17  NBK  CBO   single    1.346  0.020  1.346
 M17  CBO  OAI   double    1.214  0.020  1.214
 M17  CBO  OBN   single    1.338  0.020  1.338
 M17  OBN  CAC   single    1.422  0.020  1.422
 M17  CBG  CBT   single    1.502  0.020  1.502
 M17  CBT  CAX   aromatic  1.389  0.020  1.389
 M17  CBT  CAY   aromatic  1.392  0.020  1.392
 M17  CAX  CAZ   aromatic  1.387  0.020  1.387
 M17  CAZ  CBW   aromatic  1.394  0.020  1.394
 M17  CAY  CBA   aromatic  1.384  0.020  1.384
 M17  CBA  CBW   aromatic  1.397  0.020  1.397
 M17  CBW  CBV   single    1.476  0.020  1.476
 M17  CBV  CAR   aromatic  1.396  0.020  1.396
 M17  CBV  CAS   aromatic  1.396  0.020  1.396
 M17  CAR  CAP   aromatic  1.387  0.020  1.387
 M17  CAP  CXX   aromatic  1.389  0.020  1.389
 M17  CXX  CAQ   aromatic  1.389  0.020  1.389
 M17  CAQ  CAS   aromatic  1.387  0.020  1.387
 M17  CAB  HAB1  single    0.930  0.020  1.080
 M17  CAB  HAB2  single    0.930  0.020  1.080
 M17  CAO  HAO1  single    0.930  0.020  1.080
 M17  CBD  HBD1  single    0.970  0.020  1.090
 M17  CBD  HBD2  single    0.970  0.020  1.090
 M17  CAT  HAT   single    0.930  0.020  1.080
 M17  CAU  HAU   single    0.930  0.020  1.080
 M17  CAV  HAV   single    0.930  0.020  1.080
 M17  CAW  HAW   single    0.930  0.020  1.080
 M17  CBH  HBH1  single    0.970  0.020  1.090
 M17  CBH  HBH2  single    0.970  0.020  1.090
 M17  OAM  HAM   single    0.850  0.020  0.980
 M17  CBF  HBF1  single    0.970  0.020  1.090
 M17  CBF  HBF2  single    0.970  0.020  1.090
 M17  N    H     single    0.860  0.020  1.020
 M17  CA   HA    single    0.970  0.020  1.090
 M17  CB   HB    single    0.970  0.020  1.090
 M17  CG2  HG21  single    0.970  0.020  1.090
 M17  CG2  HG22  single    0.970  0.020  1.090
 M17  CG2  HG23  single    0.970  0.020  1.090
 M17  CG1  HG11  single    0.970  0.020  1.090
 M17  CG1  HG12  single    0.970  0.020  1.090
 M17  CG1  HG13  single    0.970  0.020  1.090
 M17  NBJ  HBJ   single    0.860  0.020  1.020
 M17  CBB  HBB1  single    0.970  0.020  1.090
 M17  CBB  HBB2  single    0.970  0.020  1.090
 M17  CAN  HAN1  single    0.930  0.020  1.080
 M17  CAA  HAA1  single    0.930  0.020  1.080
 M17  CAA  HAA2  single    0.930  0.020  1.080
 M17  CBC  HBC1  single    0.970  0.020  1.090
 M17  CBC  HBC2  single    0.970  0.020  1.090
 M17  CBE  HBE1  single    0.970  0.020  1.090
 M17  CBE  HBE2  single    0.970  0.020  1.090
 M17  NBM  HBM   single    0.860  0.020  1.020
 M17  CBG  HBG1  single    0.970  0.020  1.090
 M17  CBG  HBG2  single    0.970  0.020  1.090
 M17  CBZ  HBZ   single    0.970  0.020  1.090
 M17  NBK  HBK   single    0.860  0.020  1.020
 M17  CAH  HAH1  single    0.970  0.020  1.090
 M17  CAH  HAH2  single    0.970  0.020  1.090
 M17  CAH  HAH3  single    0.970  0.020  1.090
 M17  CAF  HAF1  single    0.970  0.020  1.090
 M17  CAF  HAF2  single    0.970  0.020  1.090
 M17  CAF  HAF3  single    0.970  0.020  1.090
 M17  CAG  HAG1  single    0.970  0.020  1.090
 M17  CAG  HAG2  single    0.970  0.020  1.090
 M17  CAG  HAG3  single    0.970  0.020  1.090
 M17  CAC  HAC1  single    0.970  0.020  1.090
 M17  CAC  HAC2  single    0.970  0.020  1.090
 M17  CAC  HAC3  single    0.970  0.020  1.090
 M17  CAX  HAX   single    0.930  0.020  1.080
 M17  CAY  HAY   single    0.930  0.020  1.080
 M17  CAZ  HAZ   single    0.930  0.020  1.080
 M17  CBA  HBA   single    0.930  0.020  1.080
 M17  CAR  HAR   single    0.930  0.020  1.080
 M17  CAS  HAS   single    0.930  0.020  1.080
 M17  CAP  HAP   single    0.930  0.020  1.080
 M17  CXX  HXX   single    0.930  0.020  1.080
 M17  CAQ  HAQ   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
 M17  HAB2  CAB  HAB1  116.75  3.000
 M17  HAB2  CAB  CAO   121.62  3.000
 M17  HAB1  CAB  CAO   121.63  3.000
 M17  HAO1  CAO  CBD   115.84  3.000
 M17  HAO1  CAO  CAB   119.45  3.000
 M17  CBD   CAO  CAB   124.71  3.000
 M17  HBD2  CBD  HBD1  106.98  3.000
 M17  HBD2  CBD  CBS   110.25  3.000
 M17  HBD1  CBD  CBS   109.21  3.000
 M17  HBD2  CBD  CAO   109.63  3.000
 M17  HBD1  CBD  CAO   109.52  3.000
 M17  CBS   CBD  CAO   111.16  3.000
 M17  CAU   CBS  CAT   118.05  3.000
 M17  CAU   CBS  CBD   120.51  3.000
 M17  CAT   CBS  CBD   121.40  3.000
 M17  HAT   CAT  CAV   119.34  3.000
 M17  HAT   CAT  CBS   119.60  3.000
 M17  CAV   CAT  CBS   121.06  3.000
 M17  HAV   CAV  CBU   120.01  3.000
 M17  HAV   CAV  CAT   119.01  3.000
 M17  CBU   CAV  CAT   120.98  3.000
 M17  HAU   CAU  CAW   119.31  3.000
 M17  HAU   CAU  CBS   119.81  3.000
 M17  CAW   CAU  CBS   120.88  3.000
 M17  HAW   CAW  CBU   119.65  3.000
 M17  HAW   CAW  CAU   119.16  3.000
 M17  CBU   CAW  CAU   121.19  3.000
 M17  CBH   CBU  CAW   121.00  3.000
 M17  CBH   CBU  CAV   121.16  3.000
 M17  CAW   CBU  CAV   117.84  3.000
 M17  HBH2  CBH  HBH1  105.12  3.000
 M17  HBH2  CBH  CCC   106.77  3.000
 M17  HBH1  CBH  CCC   110.17  3.000
 M17  HBH2  CBH  CBU   109.76  3.000
 M17  HBH1  CBH  CBU   109.78  3.000
 M17  CCC   CBH  CBU   114.75  3.000
 M17  CBF   CCC  OAM   110.99  3.000
 M17  CBF   CCC  CBR   109.06  3.000
 M17  OAM   CCC  CBR   105.19  3.000
 M17  CBF   CCC  CBH   109.05  3.000
 M17  OAM   CCC  CBH   110.57  3.000
 M17  CBR   CCC  CBH   111.95  3.000
 M17  N     CBR  OAL   123.33  3.000
 M17  N     CBR  CCC   114.35  3.000
 M17  OAL   CBR  CCC   122.27  3.000
 M17  H     N    CA    115.21  3.000
 M17  H     N    CBR   119.49  3.000
 M17  CA    N    CBR   125.03  3.000
 M17  HA    CA   C     110.27  3.000
 M17  HA    CA   CB    108.78  3.000
 M17  C     CA   CB    110.72  3.000
 M17  HA    CA   N     108.17  3.000
 M17  C     CA   N     106.72  3.000
 M17  CB    CA   N     112.14  3.000
 M17  HB    CB   CG1   108.75  3.000
 M17  HB    CB   CG2   108.22  3.000
 M17  CG1   CB   CG2   109.87  3.000
 M17  HB    CB   CA    106.95  3.000
 M17  CG1   CB   CA    110.53  3.000
 M17  CG2   CB   CA    112.38  3.000
 M17  HG23  CG2  HG22  107.16  3.000
 M17  HG23  CG2  HG21  108.01  3.000
 M17  HG22  CG2  HG21  107.31  3.000
 M17  HG23  CG2  CB    112.98  3.000
 M17  HG22  CG2  CB    109.85  3.000
 M17  HG21  CG2  CB    111.29  3.000
 M17  HG13  CG1  HG12  107.80  3.000
 M17  HG13  CG1  HG11  108.06  3.000
 M17  HG12  CG1  HG11  107.28  3.000
 M17  HG13  CG1  CB    110.86  3.000
 M17  HG12  CG1  CB    110.21  3.000
 M17  HG11  CG1  CB    112.45  3.000
 M17  NBJ   C    O     123.34  3.000
 M17  NBJ   C    CA    115.90  3.000
 M17  O     C    CA    120.76  3.000
 M17  HBJ   NBJ  CBB   117.44  3.000
 M17  HBJ   NBJ  C     118.71  3.000
 M17  CBB   NBJ  C     123.04  3.000
 M17  HBB2  CBB  HBB1  107.21  3.000
 M17  HBB2  CBB  CAN   109.75  3.000
 M17  HBB1  CBB  CAN   110.41  3.000
 M17  HBB2  CBB  NBJ   108.30  3.000
 M17  HBB1  CBB  NBJ   110.80  3.000
 M17  CAN   CBB  NBJ   110.30  3.000
 M17  HAN1  CAN  CAA   119.81  3.000
 M17  HAN1  CAN  CBB   116.32  3.000
 M17  CAA   CAN  CBB   123.86  3.000
 M17  HAA2  CAA  HAA1  116.85  3.000
 M17  HAA2  CAA  CAN   121.45  3.000
 M17  HAA1  CAA  CAN   121.69  3.000
 M17  HAM   OAM  CCC   108.09  3.000
 M17  HBF2  CBF  HBF1  105.23  3.000
 M17  HBF2  CBF  CBC   109.42  3.000
 M17  HBF1  CBF  CBC   110.03  3.000
 M17  HBF2  CBF  CCC   108.11  3.000
 M17  HBF1  CBF  CCC   109.56  3.000
 M17  CBC   CBF  CCC   114.10  3.000
 M17  HBC2  CBC  HBC1  106.38  3.000
 M17  HBC2  CBC  CBE   109.30  3.000
 M17  HBC1  CBC  CBE   108.80  3.000
 M17  HBC2  CBC  CBF   110.36  3.000
 M17  HBC1  CBC  CBF   110.51  3.000
 M17  CBE   CBC  CBF   111.35  3.000
 M17  HBE2  CBE  HBE1  106.64  3.000
 M17  HBE2  CBE  NCA   106.73  3.000
 M17  HBE1  CBE  NCA   111.94  3.000
 M17  HBE2  CBE  CBC   109.61  3.000
 M17  HBE1  CBE  CBC   110.02  3.000
 M17  NCA   CBE  CBC   111.71  3.000
 M17  CBG   NCA  NBM   110.39  3.000
 M17  CBG   NCA  CBE   114.05  3.000
 M17  NBM   NCA  CBE   112.53  3.000
 M17  HBM   NBM  CBQ   119.76  3.000
 M17  HBM   NBM  NCA   118.42  3.000
 M17  CBQ   NBM  NCA   121.27  3.000
 M17  CBZ   CBQ  OAK   121.39  3.000
 M17  CBZ   CBQ  NBM   114.66  3.000
 M17  OAK   CBQ  NBM   123.95  3.000
 M17  HBZ   CBZ  NBK   107.28  3.000
 M17  HBZ   CBZ  CCB   107.36  3.000
 M17  NBK   CBZ  CCB   112.43  3.000
 M17  HBZ   CBZ  CBQ   109.31  3.000
 M17  NBK   CBZ  CBQ   106.99  3.000
 M17  CCB   CBZ  CBQ   113.29  3.000
 M17  CAG   CCB  CAF   109.62  3.000
 M17  CAG   CCB  CAH   109.11  3.000
 M17  CAF   CCB  CAH   108.02  3.000
 M17  CAG   CCB  CBZ   111.63  3.000
 M17  CAF   CCB  CBZ   108.31  3.000
 M17  CAH   CCB  CBZ   110.09  3.000
 M17  HAH3  CAH  HAH2  106.97  3.000
 M17  HAH3  CAH  HAH1  108.20  3.000
 M17  HAH2  CAH  HAH1  107.31  3.000
 M17  HAH3  CAH  CCB   112.85  3.000
 M17  HAH2  CAH  CCB   109.44  3.000
 M17  HAH1  CAH  CCB   111.81  3.000
 M17  HAF3  CAF  HAF2  107.85  3.000
 M17  HAF3  CAF  HAF1  108.13  3.000
 M17  HAF2  CAF  HAF1  107.34  3.000
 M17  HAF3  CAF  CCB   111.42  3.000
 M17  HAF2  CAF  CCB   109.92  3.000
 M17  HAF1  CAF  CCB   112.02  3.000
 M17  HAG3  CAG  HAG2  107.27  3.000
 M17  HAG3  CAG  HAG1  108.31  3.000
 M17  HAG2  CAG  HAG1  107.07  3.000
 M17  HAG3  CAG  CCB   112.15  3.000
 M17  HAG2  CAG  CCB   109.65  3.000
 M17  HAG1  CAG  CCB   112.14  3.000
 M17  HBK   NBK  CBO   118.29  3.000
 M17  HBK   NBK  CBZ   117.49  3.000
 M17  CBO   NBK  CBZ   123.59  3.000
 M17  OBN   CBO  OAI   123.82  3.000
 M17  OBN   CBO  NBK   110.26  3.000
 M17  OAI   CBO  NBK   125.92  3.000
 M17  CAC   OBN  CBO   117.00  3.000
 M17  HAC3  CAC  HAC2  109.14  3.000
 M17  HAC3  CAC  HAC1  108.98  3.000
 M17  HAC2  CAC  HAC1  109.11  3.000
 M17  HAC3  CAC  OBN   111.91  3.000
 M17  HAC2  CAC  OBN   111.75  3.000
 M17  HAC1  CAC  OBN   105.85  3.000
 M17  HBG2  CBG  HBG1  106.91  3.000
 M17  HBG2  CBG  CBT   110.87  3.000
 M17  HBG1  CBG  CBT   109.84  3.000
 M17  HBG2  CBG  NCA   107.24  3.000
 M17  HBG1  CBG  NCA   111.97  3.000
 M17  CBT   CBG  NCA   109.96  3.000
 M17  CAY   CBT  CAX   118.45  3.000
 M17  CAY   CBT  CBG   120.47  3.000
 M17  CAX   CBT  CBG   120.97  3.000
 M17  HAX   CAX  CAZ   119.41  3.000
 M17  HAX   CAX  CBT   119.63  3.000
 M17  CAZ   CAX  CBT   120.96  3.000
 M17  HAZ   CAZ  CBW   120.09  3.000
 M17  HAZ   CAZ  CAX   119.15  3.000
 M17  CBW   CAZ  CAX   120.76  3.000
 M17  HAY   CAY  CBA   119.51  3.000
 M17  HAY   CAY  CBT   119.71  3.000
 M17  CBA   CAY  CBT   120.77  3.000
 M17  HBA   CBA  CBW   119.81  3.000
 M17  HBA   CBA  CAY   119.23  3.000
 M17  CBW   CBA  CAY   120.93  3.000
 M17  CBV   CBW  CBA   121.06  3.000
 M17  CBV   CBW  CAZ   120.81  3.000
 M17  CBA   CBW  CAZ   118.13  3.000
 M17  CAS   CBV  CAR   118.36  3.000
 M17  CAS   CBV  CBW   120.54  3.000
 M17  CAR   CBV  CBW   121.10  3.000
 M17  HAR   CAR  CAP   119.34  3.000
 M17  HAR   CAR  CBV   119.83  3.000
 M17  CAP   CAR  CBV   120.82  3.000
 M17  HAP   CAP  CXX   120.12  3.000
 M17  HAP   CAP  CAR   119.62  3.000
 M17  CXX   CAP  CAR   120.26  3.000
 M17  HXX   CXX  CAQ   120.23  3.000
 M17  HXX   CXX  CAP   120.31  3.000
 M17  CAQ   CXX  CAP   119.46  3.000
 M17  HAQ   CAQ  CAS   119.69  3.000
 M17  HAQ   CAQ  CXX   120.08  3.000
 M17  CAS   CAQ  CXX   120.23  3.000
 M17  HAS   CAS  CAQ   119.50  3.000
 M17  HAS   CAS  CBV   119.62  3.000
 M17  CAQ   CAS  CBV   120.86  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
 M17  CONST_01  CBU   CAV  CAT  CBS     0.00   0.0  0
 M17  CONST_02  CBU   CAW  CAU  CBS     0.00   0.0  0
 M17  CONST_03  CAW   CAU  CBS  CAT     0.00   0.0  0
 M17  CONST_04  CAW   CBU  CAV  CAT     0.00   0.0  0
 M17  CONST_05  CAU   CBS  CAT  CAV     0.00   0.0  0
 M17  CONST_06  CAU   CAW  CBU  CAV     0.00   0.0  0
 M17  CONST_07  CBW   CAZ  CAX  CBT     0.00   0.0  0
 M17  CONST_08  CBW   CBA  CAY  CBT     0.00   0.0  0
 M17  CONST_09  CBA   CAY  CBT  CAX     0.00   0.0  0
 M17  CONST_10  CBA   CBW  CAZ  CAX     0.00   0.0  0
 M17  CONST_11  CBV   CBW  CAZ  CAX   180.00   0.0  0
 M17  CONST_12  CAY   CBT  CAX  CAZ     0.00   0.0  0
 M17  CONST_13  CAY   CBA  CBW  CAZ     0.00   0.0  0
 M17  CONST_16  CBV   CBW  CBA  CAY   180.00   0.0  0
 M17  CONST_19  CAP   CAR  CBV  CBW   180.00   0.0  0
 M17  CONST_20  CAQ   CAS  CBV  CBW   180.00   0.0  0
 M17  CONST_21  CXX   CAP  CAR  CBV     0.00   0.0  0
 M17  CONST_22  CXX   CAQ  CAS  CBV     0.00   0.0  0
 M17  CONST_23  CAQ   CAS  CBV  CAR     0.00   0.0  0
 M17  CONST_24  CAQ   CXX  CAP  CAR     0.00   0.0  0
 M17  CONST_25  CAS   CBV  CAR  CAP     0.00   0.0  0
 M17  CONST_26  CAS   CAQ  CXX  CAP     0.00   0.0  0
 M17  CONST_27  CAV   CAT  CBS  CBD   180.00   0.0  0
 M17  CONST_28  CAW   CAU  CBS  CBD   180.00   0.0  0
 M17  CONST_29  CBH   CBU  CAV  CAT   180.00   0.0  0
 M17  CONST_30  CBH   CBU  CAW  CAU   180.00   0.0  0
 M17  CONST_31  CAZ   CAX  CBT  CBG   180.00   0.0  0
 M17  CONST_32  CBA   CAY  CBT  CBG   180.00   0.0  0
 M17  CONST_33  HAV   CAV  CAT  CBS   180.00   0.0  0
 M17  CONST_34  HAW   CAW  CAU  CBS   180.00   0.0  0
 M17  CONST_35  HAU   CAU  CBS  CAT   180.00   0.0  0
 M17  CONST_36  HAT   CAT  CBS  CAU   180.00   0.0  0
 M17  CONST_37  HAZ   CAZ  CAX  CBT   180.00   0.0  0
 M17  CONST_38  HBA   CBA  CAY  CBT   180.00   0.0  0
 M17  CONST_39  HAY   CAY  CBT  CAX   180.00   0.0  0
 M17  CONST_40  HAX   CAX  CBT  CAY   180.00   0.0  0
 M17  CONST_41  HAR   CAR  CBV  CBW     0.00   0.0  0
 M17  CONST_42  HAS   CAS  CBV  CBW     0.00   0.0  0
 M17  CONST_43  HAP   CAP  CAR  CBV   180.00   0.0  0
 M17  CONST_44  HAQ   CAQ  CAS  CBV   180.00   0.0  0
 M17  CONST_45  HXX   CXX  CAP  CAR   180.00   0.0  0
 M17  CONST_46  CA    N    CBR  CCC   180.00   0.0  0
 M17  CONST_47  CA    N    CBR  OAL     0.00   0.0  0
 M17  CONST_48  CBB   NBJ  C    CA    180.00   0.0  0
 M17  CONST_49  CBB   NBJ  C    O       0.00   0.0  0
 M17  CONST_50  OAK   CBQ  NBM  NCA     0.00   0.0  0
 M17  CONST_51  CBZ   CBQ  NBM  NCA   180.00   0.0  0
 M17  CONST_52  H     N    CBR  CCC     0.00   0.0  0
 M17  CONST_53  HBJ   NBJ  C    CA      0.00   0.0  0
 M17  CONST_54  HBM   NBM  CBQ  OAK   180.00   0.0  0
 M17  Var_01    CAT   CBS  CBD  CAO   101.11  30.0  2
 M17  Var_02    CCC   CBH  CBU  CAV    77.96  30.0  2
 M17  Var_03    CAX   CBT  CBG  NCA   109.30  30.0  2
 M17  Var_04    CBS   CBD  CAO  CAB   116.50  30.0  3
 M17  Var_05    CBT   CBG  NCA  CBE   176.44  30.0  3
 M17  Var_06    CBE   CBC  CBF  CCC   171.62  30.0  3
 M17  Var_07    CAN   CBB  NBJ  C     162.11  30.0  3
 M17  Var_08    CAA   CAN  CBB  NBJ   120.46  30.0  3
 M17  Var_09    NCA   CBE  CBC  CBF   171.54  30.0  3
 M17  Var_10    NBM   NCA  CBE  CBC    62.31  30.0  3
 M17  Var_11    CBQ   NBM  NCA  CBE  -115.92  30.0  2
 M17  Var_12    OAI   CBO  NBK  CBZ    -4.00  30.0  2
 M17  Var_13    HAB1  CAB  CAO  CBD     0.74   0.0  2
 M17  Var_14    HAA1  CAA  CAN  CBB    -0.79   0.0  2
 M17  Var_15    HG21  CG2  CB   CA     57.88  30.0  3
 M17  Var_16    HG11  CG1  CB   CA     55.00  30.0  3
 M17  Var_17    HAH1  CAH  CCB  CBZ    54.40  30.0  3
 M17  Var_18    HAF1  CAF  CCB  CBZ    64.01  30.0  3
 M17  Var_19    HAG1  CAG  CCB  CBZ    64.81  30.0  3
 M17  Var_20    HAC1  CAC  OBN  CBO  -178.97  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
 M17  chir_01  CCC  CBR  OAM  CBF  negativ
 M17  chir_02  CA   N    CB   C    negativ
 M17  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
 M17  plan-1  CBD   0.020
 M17  plan-1  CBS   0.020
 M17  plan-1  CAT   0.020
 M17  plan-1  CAV   0.020
 M17  plan-1  CAU   0.020
 M17  plan-1  CAW   0.020
 M17  plan-1  CBU   0.020
 M17  plan-1  CBH   0.020
 M17  plan-1  HAT   0.020
 M17  plan-1  HAU   0.020
 M17  plan-1  HAV   0.020
 M17  plan-1  HAW   0.020
 M17  plan-2  CAB   0.020
 M17  plan-2  CAO   0.020
 M17  plan-2  CBD   0.020
 M17  plan-2  HAB1  0.020
 M17  plan-2  HAB2  0.020
 M17  plan-2  HAO1  0.020
 M17  plan-3  CBB   0.020
 M17  plan-3  CAN   0.020
 M17  plan-3  CAA   0.020
 M17  plan-3  HAN1  0.020
 M17  plan-3  HAA1  0.020
 M17  plan-3  HAA2  0.020
 M17  plan-4  NBK   0.020
 M17  plan-4  CBO   0.020
 M17  plan-4  OAI   0.020
 M17  plan-4  OBN   0.020
 M17  plan-5  CBG   0.020
 M17  plan-5  CBT   0.020
 M17  plan-5  CAX   0.020
 M17  plan-5  CAZ   0.020
 M17  plan-5  CAY   0.020
 M17  plan-5  CBA   0.020
 M17  plan-5  CBW   0.020
 M17  plan-5  CBV   0.020
 M17  plan-5  HAX   0.020
 M17  plan-5  HAY   0.020
 M17  plan-5  HAZ   0.020
 M17  plan-5  HBA   0.020
 M17  plan-6  CBW   0.020
 M17  plan-6  CBV   0.020
 M17  plan-6  CAR   0.020
 M17  plan-6  CAP   0.020
 M17  plan-6  CXX   0.020
 M17  plan-6  CAQ   0.020
 M17  plan-6  CAS   0.020
 M17  plan-6  HAR   0.020
 M17  plan-6  HAS   0.020
 M17  plan-6  HAP   0.020
 M17  plan-6  HXX   0.020
 M17  plan-6  HAQ   0.020
 M17  plan-7  CCC   0.020
 M17  plan-7  CBR   0.020
 M17  plan-7  OAL   0.020
 M17  plan-7  N     0.020
 M17  plan-7  CA    0.020
 M17  plan-7  H     0.020
 M17  plan-8  CA    0.020
 M17  plan-8  C     0.020
 M17  plan-8  O     0.020
 M17  plan-8  NBJ   0.020
 M17  plan-8  CBB   0.020
 M17  plan-8  HBJ   0.020
 M17  plan-9  NCA   0.020
 M17  plan-9  NBM   0.020
 M17  plan-9  CBQ   0.020
 M17  plan-9  OAK   0.020
 M17  plan-9  CBZ   0.020
 M17  plan-9  HBM   0.020

