# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat May 30 14:27:00 2020
#   Inital geometry file: a 249 line input string
#   Ligand name: methyl ~{N}-[(2~{S})-3,3-dimethyl-1-[2-[3-[(3~{R},6~{S},10~{Z})-3-oxidanyl-4,7-bis(oxidanylidene)-6-propan-2-yl-5,8-diazabicyclo[11.2.2]heptadeca-1(16),10,13(17),14-tetraen-3-yl]propyl]-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@@]1(O)Cc2ccc(C\C=C/CNC(=O)[C@@H](NC1=O)C(C)C)cc2)Cc3ccc(cc3)c4sccc4)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
 J3W  J3W  'methyl ~{N}-[(2~{S})-3,3-dimethyl-1-[2-[3-[(3~{R},6~{S},10~{Z})-3-oxidanyl-4,7-bis(oxidanylidene)-6-propan-2-yl-5,8-diazabicyclo[11.2.2]heptadeca-1(16),10,13(17),14-tetraen-3-yl]propyl]-2-[(4-thiophen-2-ylphenyl)methyl]hydrazinyl]-1-oxidanylidene-butan-2-yl]carbamate'  ligand  105  52  .  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_J3W
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
 J3W  CAR  C  CR16  0  -0.284  -5.8781   0.3465   2.2946
 J3W  CAT  C  CR16  0  -0.291  -5.1789  -0.7325   1.7777
 J3W  CBS  C  CR6   0   0.067  -3.9624  -0.5647   1.1152
 J3W  CBF  C  CH2   0  -0.531  -3.2764  -1.7602   0.5121
 J3W  CAU  C  CR16  0  -0.297  -3.4478   0.7277   1.0393
 J3W  CAS  C  CR16  0  -0.286  -4.1554   1.8128   1.5440
 J3W  CBQ  C  CR6   0   0.084  -5.3893   1.6455   2.1616
 J3W  CBB  C  CH2   0  -0.559  -6.1928   2.8276   2.6470
 J3W  CAM  C  C1    0  -0.213  -7.6276   2.8054   2.1762
 J3W  CAL  C  C1    0  -0.240  -8.0273   2.7951   0.9068
 J3W  CAZ  C  CH2   0  -0.342  -7.1103   2.8211  -0.2813
 J3W  NBH  N  NH1   0  -0.628  -6.8594   1.4733  -0.7633
 J3W  C    C  C     0   0.507  -6.8664   1.1041  -2.0544
 J3W  O    O  O     0  -0.479  -7.1421   1.8573  -2.9743
 J3W  CA   C  CH1   0  -0.145  -6.5081  -0.3616  -2.3167
 J3W  CB   C  CH1   0  -0.252  -7.6921  -1.3158  -2.0247
 J3W  CG1  C  CH3   0  -0.682  -7.9579  -1.5735  -0.5477
 J3W  CG2  C  CH3   0  -0.666  -8.9569  -0.8254  -2.7246
 J3W  N    N  NH1   0  -0.665  -5.2869  -0.6741  -1.5828
 J3W  CBP  C  C     0   0.550  -4.5905  -1.8098  -1.7066
 J3W  OAJ  O  O     0  -0.484  -4.9790  -2.7764  -2.3494
 J3W  CCA  C  CT    0   0.120  -3.1996  -1.8657  -1.0337
 J3W  OAK  O  OH1   0  -0.676  -2.6604  -3.1314  -1.3126
 J3W  CBD  C  CH2   0  -0.451  -2.3044  -0.8000  -1.6908
 J3W  CBA  C  CH2   0  -0.469  -0.8632  -0.8103  -1.1929
 J3W  CBC  C  CH2   0  -0.258   0.0447  -0.0593  -2.1531
 J3W  NBY  N  NT    0  -0.281   1.3350   0.2539  -1.5605
 J3W  NBK  N  NH1   0  -0.510   1.9820  -0.8561  -1.0610
 J3W  CBO  C  C     0   0.593   2.3611  -0.9071   0.2320
 J3W  OAI  O  O     0  -0.466   2.0180  -0.1003   1.0759
 J3W  CBX  C  CH1   0  -0.171   3.3064  -2.0602   0.5616
 J3W  CBZ  C  CT    0  -0.087   2.6535  -3.1754   1.4176
 J3W  CAD  C  CH3   0  -0.661   1.3740  -3.6481   0.7261
 J3W  CAE  C  CH3   0  -0.644   3.6393  -4.3433   1.4978
 J3W  CAF  C  CH3   0  -0.650   2.3234  -2.7101   2.8356
 J3W  NBI  N  NH1   0  -0.658   4.4725  -1.4755   1.1787
 J3W  CBM  C  C     0   0.766   5.7211  -1.6336   0.6937
 J3W  OAG  O  O     0  -0.520   6.0344  -2.3602  -0.2268
 J3W  OBL  O  O2    0  -0.474   6.5877  -0.8940   1.3879
 J3W  CAA  C  CH3   0  -0.415   7.9548  -0.9824   1.0112
 J3W  CBE  C  CH2   0  -0.349   2.2095   0.9915  -2.4651
 J3W  CXQ  C  CR6   0   0.079   3.5044   1.3413  -1.7886
 J3W  CXV  C  CR16  0  -0.284   4.7029   0.7740  -2.2014
 J3W  CXW  C  CR16  0  -0.305   5.8933   1.0637  -1.5512
 J3W  CXP  C  CR16  0  -0.237   3.5218   2.2054  -0.6967
 J3W  CXR  C  CR16  0  -0.308   4.7052   2.5017  -0.0461
 J3W  CXA  C  CR6   0   0.137   5.9125   1.9320  -0.4613
 J3W  CXY  C  CR15  0  -0.179   8.6872   2.7469   1.9190
 J3W  CXZ  C  CR15  0  -0.230   7.3328   2.4993   1.5747
 J3W  CXT  C  CR5   0  -0.215   7.1538   2.2467   0.2432
 J3W  SAI  S  S2    0   0.206   8.6627   2.3276  -0.5934
 J3W  CXG  C  CR15  0  -0.466   9.5219   2.6816   0.8450
 J3W  H1   H  HCR6  0   0.257  -6.8301   0.1723   2.7821
 J3W  H2   H  HCR6  0   0.257  -5.5953  -1.7279   1.8774
 J3W  H3   H  HCH2  0   0.269  -2.2499  -1.8290   0.8827
 J3W  H4   H  HCH2  0   0.269  -3.7839  -2.6616   0.8624
 J3W  H5   H  HCR6  0   0.259  -2.4893   0.9119   0.5704
 J3W  H6   H  HCR6  0   0.256  -3.7419   2.8086   1.4348
 J3W  H7   H  HCH2  0   0.272  -6.1816   2.8494   3.7389
 J3W  H8   H  HCH2  0   0.268  -5.7017   3.7504   2.3267
 J3W  H9   H  H     0   0.254  -8.3886   2.7748   2.9474
 J3W  H10  H  H     0   0.253  -9.0896   2.7412   0.6942
 J3W  H11  H  HCH2  0   0.273  -7.5609   3.3923  -1.0910
 J3W  H12  H  HCH2  0   0.256  -6.1626   3.3060  -0.0343
 J3W  H13  H  HNH1  0   0.415  -6.6556   0.7826  -0.0553
 J3W  H14  H  HCH1  0   0.287  -6.3038  -0.4272  -3.3890
 J3W  H15  H  HCH1  0   0.257  -7.4148  -2.2685  -2.4782
 J3W  H16  H  HCH3  0   0.214  -8.3390  -0.6905  -0.0320
 J3W  H17  H  HCH3  0   0.246  -8.7144  -2.3523  -0.4438
 J3W  H18  H  HCH3  0   0.238  -7.0678  -1.9171  -0.0210
 J3W  H19  H  HCH3  0   0.240  -9.7299  -1.5919  -2.6684
 J3W  H20  H  HCH3  0   0.223  -9.3585   0.0748  -2.2549
 J3W  H21  H  HCH3  0   0.235  -8.7849  -0.6073  -3.7795
 J3W  H22  H  HNH1  0   0.405  -4.8304   0.0893  -1.1086
 J3W  H23  H  HOH1  0   0.446  -3.3035  -3.5850  -1.8804
 J3W  H24  H  HCH2  0   0.255  -2.3198  -0.9877  -2.7701
 J3W  H25  H  HCH2  0   0.232  -2.7144   0.2040  -1.5600
 J3W  H26  H  HCH2  0   0.230  -0.7901  -0.3440  -0.2067
 J3W  H27  H  HCH2  0   0.250  -0.5105  -1.8370  -1.0853
 J3W  H28  H  HCH2  0   0.207   0.1494  -0.6345  -3.0872
 J3W  H29  H  HCH2  0   0.239  -0.4091   0.8971  -2.4273
 J3W  H30  H  HNH1  0   0.390   2.3460  -1.5407  -1.7149
 J3W  H31  H  HCH1  0   0.269   3.6398  -2.5295  -0.3671
 J3W  H32  H  HCH3  0   0.231   0.5994  -2.8789   0.7254
 J3W  H33  H  HCH3  0   0.229   1.5543  -3.9404  -0.3111
 J3W  H34  H  HCH3  0   0.239   0.9663  -4.5162   1.2466
 J3W  H35  H  HCH3  0   0.230   3.2013  -5.1681   2.0628
 J3W  H36  H  HCH3  0   0.226   3.8996  -4.7186   0.5063
 J3W  H37  H  HCH3  0   0.231   4.5635  -4.0566   2.0014
 J3W  H38  H  HCH3  0   0.235   1.5752  -1.9194   2.8516
 J3W  H39  H  HCH3  0   0.227   1.9298  -3.5495   3.4123
 J3W  H40  H  HCH3  0   0.224   3.2107  -2.3486   3.3585
 J3W  H41  H  HNH1  0   0.395   4.3242  -0.7691   1.8833
 J3W  H42  H  HCH3  0   0.246   8.4812  -0.2581   1.6265
 J3W  H43  H  HCH3  0   0.237   8.3581  -1.9780   1.2006
 J3W  H44  H  HCH3  0   0.226   8.1055  -0.7299  -0.0375
 J3W  H45  H  HCH2  0   0.227   2.4142   0.4232  -3.3856
 J3W  H46  H  HCH2  0   0.261   1.6734   1.8954  -2.7649
 J3W  H47  H  HCR6  0   0.251   4.7106   0.0832  -3.0363
 J3W  H48  H  HCR6  0   0.250   6.8071   0.5903  -1.8893
 J3W  H49  H  HCR6  0   0.245   2.5975   2.6519  -0.3526
 J3W  H50  H  HCR6  0   0.248   4.6970   3.1977   0.7832
 J3W  H53  H  HCR5  0   0.260   6.5258   2.4763   2.2932
 J3W  H56  H  HCR5  0   0.295  10.5906   2.8278   0.8200
 J3W  H51  H  HCR5  0   0.267   9.0258   2.9555   2.9237

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
 J3W  CBB  CBQ  single    1.509  0.020  1.509
 J3W  CBB  CAM  single    1.510  0.020  1.510
 J3W  CAR  CBQ  aromatic  1.394  0.020  1.394
 J3W  CAR  CAT  aromatic  1.386  0.020  1.386
 J3W  CBQ  CAS  aromatic  1.390  0.020  1.390
 J3W  CAT  CBS  aromatic  1.395  0.020  1.395
 J3W  CAE  CBZ  single    1.531  0.020  1.531
 J3W  CAM  CAL  double    1.331  0.020  1.331
 J3W  CAS  CAU  aromatic  1.390  0.020  1.390
 J3W  CAD  CBZ  single    1.529  0.020  1.529
 J3W  CBS  CAU  aromatic  1.393  0.020  1.393
 J3W  CBS  CBF  single    1.505  0.020  1.505
 J3W  CBF  CCA  single    1.551  0.020  1.551
 J3W  CBZ  CAF  single    1.528  0.020  1.528
 J3W  CBZ  CBX  single    1.550  0.020  1.550
 J3W  CAL  CAZ  single    1.501  0.020  1.501
 J3W  OAK  CCA  single    1.404  0.020  1.404
 J3W  CAZ  NBH  single    1.453  0.020  1.453
 J3W  CCA  CBD  single    1.539  0.020  1.539
 J3W  CCA  CBP  single    1.546  0.020  1.546
 J3W  CBX  NBI  single    1.443  0.020  1.443
 J3W  CBX  CBO  single    1.527  0.020  1.527
 J3W  CBD  CBA  single    1.525  0.020  1.525
 J3W  OAG  CBM  double    1.214  0.020  1.214
 J3W  O    C    double    1.220  0.020  1.220
 J3W  NBH  C    single    1.343  0.020  1.343
 J3W  CBP  N    single    1.338  0.020  1.338
 J3W  CBP  OAJ  double    1.224  0.020  1.224
 J3W  N    CA   single    1.459  0.020  1.459
 J3W  NBI  CBM  single    1.349  0.020  1.349
 J3W  C    CA   single    1.531  0.020  1.531
 J3W  CBO  OAI  double    1.217  0.020  1.217
 J3W  CBO  NBK  single    1.348  0.020  1.348
 J3W  CBM  OBL  single    1.334  0.020  1.334
 J3W  NBK  NBY  single    1.379  0.020  1.379
 J3W  CA   CB   single    1.548  0.020  1.548
 J3W  CBA  CBC  single    1.520  0.020  1.520
 J3W  CAA  OBL  single    1.421  0.020  1.421
 J3W  CBC  NBY  single    1.454  0.020  1.454
 J3W  NBY  CBE  single    1.458  0.020  1.458
 J3W  CB   CG2  single    1.527  0.020  1.527
 J3W  CB   CG1  single    1.523  0.020  1.523
 J3W  CBE  CXQ  single    1.502  0.020  1.502
 J3W  CXQ  CXV  aromatic  1.389  0.020  1.389
 J3W  CXQ  CXP  aromatic  1.393  0.020  1.393
 J3W  CXV  CXW  aromatic  1.387  0.020  1.387
 J3W  CXP  CXR  aromatic  1.383  0.020  1.383
 J3W  CXW  CXA  aromatic  1.394  0.020  1.394
 J3W  SAI  CXT  aromatic  1.727  0.020  1.727
 J3W  SAI  CXG  aromatic  1.712  0.020  1.712
 J3W  CXR  CXA  aromatic  1.398  0.020  1.398
 J3W  CXA  CXT  single    1.462  0.020  1.462
 J3W  CXT  CXZ  aromatic  1.367  0.020  1.367
 J3W  CXG  CXY  aromatic  1.362  0.020  1.362
 J3W  CXZ  CXY  aromatic  1.419  0.020  1.419
 J3W  CAR  H1   single    0.930  0.020  1.080
 J3W  CAT  H2   single    0.930  0.020  1.080
 J3W  CBF  H3   single    0.970  0.020  1.090
 J3W  CBF  H4   single    0.970  0.020  1.090
 J3W  CAU  H5   single    0.930  0.020  1.080
 J3W  CAS  H6   single    0.930  0.020  1.080
 J3W  CBB  H7   single    0.970  0.020  1.090
 J3W  CBB  H8   single    0.970  0.020  1.090
 J3W  CAM  H9   single    0.930  0.020  1.080
 J3W  CAL  H10  single    0.930  0.020  1.080
 J3W  CAZ  H11  single    0.970  0.020  1.090
 J3W  CAZ  H12  single    0.970  0.020  1.090
 J3W  NBH  H13  single    0.860  0.020  1.020
 J3W  CA   H14  single    0.970  0.020  1.090
 J3W  CB   H15  single    0.970  0.020  1.090
 J3W  CG1  H16  single    0.970  0.020  1.090
 J3W  CG1  H17  single    0.970  0.020  1.090
 J3W  CG1  H18  single    0.970  0.020  1.090
 J3W  CG2  H19  single    0.970  0.020  1.090
 J3W  CG2  H20  single    0.970  0.020  1.090
 J3W  CG2  H21  single    0.970  0.020  1.090
 J3W  N    H22  single    0.860  0.020  1.020
 J3W  OAK  H23  single    0.850  0.020  0.980
 J3W  CBD  H24  single    0.970  0.020  1.090
 J3W  CBD  H25  single    0.970  0.020  1.090
 J3W  CBA  H26  single    0.970  0.020  1.090
 J3W  CBA  H27  single    0.970  0.020  1.090
 J3W  CBC  H28  single    0.970  0.020  1.090
 J3W  CBC  H29  single    0.970  0.020  1.090
 J3W  NBK  H30  single    0.860  0.020  1.020
 J3W  CBX  H31  single    0.970  0.020  1.090
 J3W  CAD  H32  single    0.970  0.020  1.090
 J3W  CAD  H33  single    0.970  0.020  1.090
 J3W  CAD  H34  single    0.970  0.020  1.090
 J3W  CAE  H35  single    0.970  0.020  1.090
 J3W  CAE  H36  single    0.970  0.020  1.090
 J3W  CAE  H37  single    0.970  0.020  1.090
 J3W  CAF  H38  single    0.970  0.020  1.090
 J3W  CAF  H39  single    0.970  0.020  1.090
 J3W  CAF  H40  single    0.970  0.020  1.090
 J3W  NBI  H41  single    0.860  0.020  1.020
 J3W  CAA  H42  single    0.970  0.020  1.090
 J3W  CAA  H43  single    0.970  0.020  1.090
 J3W  CAA  H44  single    0.970  0.020  1.090
 J3W  CBE  H45  single    0.970  0.020  1.090
 J3W  CBE  H46  single    0.970  0.020  1.090
 J3W  CXV  H47  single    0.930  0.020  1.080
 J3W  CXW  H48  single    0.930  0.020  1.080
 J3W  CXP  H49  single    0.930  0.020  1.080
 J3W  CXR  H50  single    0.930  0.020  1.080
 J3W  CXY  H51  single    0.930  0.020  1.080
 J3W  CXZ  H53  single    0.930  0.020  1.080
 J3W  CXG  H56  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
 J3W  H1   CAR  CBQ  120.04  3.000
 J3W  H1   CAR  CAT  119.08  3.000
 J3W  CBQ  CAR  CAT  120.86  3.000
 J3W  H2   CAT  CBS  119.29  3.000
 J3W  H2   CAT  CAR  119.14  3.000
 J3W  CBS  CAT  CAR  121.56  3.000
 J3W  CAU  CBS  CBF  123.15  3.000
 J3W  CBF  CBS  CAT  119.49  3.000
 J3W  CAU  CBS  CAT  117.36  3.000
 J3W  H4   CBF  H3   106.00  3.000
 J3W  H4   CBF  CCA  106.65  3.000
 J3W  H3   CBF  CCA  106.68  3.000
 J3W  H4   CBF  CBS  108.38  3.000
 J3W  H3   CBF  CBS  110.01  3.000
 J3W  CCA  CBF  CBS  118.43  3.000
 J3W  H5   CAU  CAS  118.36  3.000
 J3W  H5   CAU  CBS  120.56  3.000
 J3W  CAS  CAU  CBS  121.08  3.000
 J3W  H6   CAS  CBQ  119.60  3.000
 J3W  H6   CAS  CAU  119.11  3.000
 J3W  CBQ  CAS  CAU  121.28  3.000
 J3W  CBB  CBQ  CAS  121.41  3.000
 J3W  CAS  CBQ  CAR  117.76  3.000
 J3W  CBB  CBQ  CAR  120.82  3.000
 J3W  H8   CBB  H7   105.75  3.000
 J3W  H8   CBB  CAM  110.36  3.000
 J3W  H7   CBB  CAM  108.77  3.000
 J3W  H8   CBB  CBQ  109.13  3.000
 J3W  H7   CBB  CBQ  109.37  3.000
 J3W  CAM  CBB  CBQ  113.20  3.000
 J3W  H9   CAM  CAL  117.87  3.000
 J3W  H9   CAM  CBB  116.47  3.000
 J3W  CAL  CAM  CBB  125.65  3.000
 J3W  H10  CAL  CAZ  116.37  3.000
 J3W  H10  CAL  CAM  118.78  3.000
 J3W  CAZ  CAL  CAM  124.84  3.000
 J3W  H12  CAZ  H11  107.12  3.000
 J3W  H12  CAZ  NBH  109.68  3.000
 J3W  H11  CAZ  NBH  108.14  3.000
 J3W  H12  CAZ  CAL  111.01  3.000
 J3W  H11  CAZ  CAL  110.18  3.000
 J3W  NBH  CAZ  CAL  110.60  3.000
 J3W  H13  NBH  C    119.14  3.000
 J3W  H13  NBH  CAZ  115.89  3.000
 J3W  C    NBH  CAZ  124.96  3.000
 J3W  CA   C    O    120.96  3.000
 J3W  CA   C    NBH  115.25  3.000
 J3W  O    C    NBH  123.79  3.000
 J3W  H14  CA   N    108.91  3.000
 J3W  H14  CA   CB   106.91  3.000
 J3W  N    CA   CB   114.41  3.000
 J3W  H14  CA   C    105.61  3.000
 J3W  CB   CA   C    112.25  3.000
 J3W  N    CA   C    108.35  3.000
 J3W  H15  CB   CG2  107.49  3.000
 J3W  H15  CB   CG1  107.45  3.000
 J3W  CG2  CB   CG1  110.76  3.000
 J3W  H15  CB   CA   105.39  3.000
 J3W  CG1  CB   CA   114.88  3.000
 J3W  CG2  CB   CA   110.44  3.000
 J3W  H18  CG1  H17  107.18  3.000
 J3W  H18  CG1  H16  108.17  3.000
 J3W  H17  CG1  H16  106.90  3.000
 J3W  H18  CG1  CB   112.30  3.000
 J3W  H17  CG1  CB   109.53  3.000
 J3W  H16  CG1  CB   112.48  3.000
 J3W  H21  CG2  H20  108.01  3.000
 J3W  H21  CG2  H19  107.60  3.000
 J3W  H20  CG2  H19  107.27  3.000
 J3W  H21  CG2  CB   112.15  3.000
 J3W  H20  CG2  CB   111.86  3.000
 J3W  H19  CG2  CB   109.75  3.000
 J3W  H22  N    CBP  116.78  3.000
 J3W  H22  N    CA   116.97  3.000
 J3W  CBP  N    CA   124.83  3.000
 J3W  CCA  CBP  OAJ  119.05  3.000
 J3W  OAJ  CBP  N    123.61  3.000
 J3W  CCA  CBP  N    117.30  3.000
 J3W  CBD  CCA  OAK  108.42  3.000
 J3W  CBD  CCA  CBP  108.20  3.000
 J3W  OAK  CCA  CBP  106.96  3.000
 J3W  CBP  CCA  CBF  112.75  3.000
 J3W  CBD  CCA  CBF  114.03  3.000
 J3W  OAK  CCA  CBF  106.16  3.000
 J3W  H23  OAK  CCA  106.45  3.000
 J3W  H25  CBD  H24  105.67  3.000
 J3W  H25  CBD  CBA  108.78  3.000
 J3W  H24  CBD  CBA  109.50  3.000
 J3W  H25  CBD  CCA  111.52  3.000
 J3W  H24  CBD  CCA  107.09  3.000
 J3W  CBA  CBD  CCA  113.94  3.000
 J3W  H27  CBA  H26  106.90  3.000
 J3W  H27  CBA  CBC  109.52  3.000
 J3W  H26  CBA  CBC  108.61  3.000
 J3W  H27  CBA  CBD  110.13  3.000
 J3W  H26  CBA  CBD  110.79  3.000
 J3W  CBC  CBA  CBD  110.79  3.000
 J3W  H29  CBC  H28  106.46  3.000
 J3W  H29  CBC  NBY  106.38  3.000
 J3W  H28  CBC  NBY  111.93  3.000
 J3W  H29  CBC  CBA  110.04  3.000
 J3W  H28  CBC  CBA  109.53  3.000
 J3W  NBY  CBC  CBA  112.28  3.000
 J3W  CBE  NBY  NBK  110.52  3.000
 J3W  CBE  NBY  CBC  112.85  3.000
 J3W  NBK  NBY  CBC  113.00  3.000
 J3W  H30  NBK  CBO  119.46  3.000
 J3W  H30  NBK  NBY  118.58  3.000
 J3W  CBO  NBK  NBY  120.65  3.000
 J3W  CBX  CBO  OAI  121.70  3.000
 J3W  OAI  CBO  NBK  124.11  3.000
 J3W  CBX  CBO  NBK  114.17  3.000
 J3W  H31  CBX  NBI  106.91  3.000
 J3W  H31  CBX  CBZ  106.79  3.000
 J3W  NBI  CBX  CBZ  113.32  3.000
 J3W  H31  CBX  CBO  109.25  3.000
 J3W  NBI  CBX  CBO  106.65  3.000
 J3W  CBZ  CBX  CBO  113.68  3.000
 J3W  CAF  CBZ  CAE  108.83  3.000
 J3W  CAF  CBZ  CAD  109.44  3.000
 J3W  CAE  CBZ  CAD  109.07  3.000
 J3W  CAF  CBZ  CBX  112.60  3.000
 J3W  CAD  CBZ  CBX  108.98  3.000
 J3W  CAE  CBZ  CBX  107.86  3.000
 J3W  H34  CAD  H33  107.56  3.000
 J3W  H34  CAD  H32  107.20  3.000
 J3W  H33  CAD  H32  107.76  3.000
 J3W  H34  CAD  CBZ  110.05  3.000
 J3W  H33  CAD  CBZ  111.95  3.000
 J3W  H32  CAD  CBZ  112.10  3.000
 J3W  H37  CAE  H36  107.92  3.000
 J3W  H37  CAE  H35  107.44  3.000
 J3W  H36  CAE  H35  107.82  3.000
 J3W  H37  CAE  CBZ  111.68  3.000
 J3W  H36  CAE  CBZ  111.61  3.000
 J3W  H35  CAE  CBZ  110.20  3.000
 J3W  H40  CAF  H39  107.13  3.000
 J3W  H40  CAF  H38  108.12  3.000
 J3W  H39  CAF  H38  107.63  3.000
 J3W  H40  CAF  CBZ  111.70  3.000
 J3W  H39  CAF  CBZ  109.50  3.000
 J3W  H38  CAF  CBZ  112.53  3.000
 J3W  H41  NBI  CBM  117.99  3.000
 J3W  H41  NBI  CBX  117.62  3.000
 J3W  CBM  NBI  CBX  123.15  3.000
 J3W  OBL  CBM  OAG  123.97  3.000
 J3W  OBL  CBM  NBI  110.44  3.000
 J3W  OAG  CBM  NBI  125.58  3.000
 J3W  CAA  OBL  CBM  116.91  3.000
 J3W  H44  CAA  H43  109.12  3.000
 J3W  H44  CAA  H42  108.89  3.000
 J3W  H43  CAA  H42  109.33  3.000
 J3W  H44  CAA  OBL  111.96  3.000
 J3W  H43  CAA  OBL  111.50  3.000
 J3W  H42  CAA  OBL  105.93  3.000
 J3W  H46  CBE  H45  106.78  3.000
 J3W  H46  CBE  CXQ  110.72  3.000
 J3W  H45  CBE  CXQ  109.66  3.000
 J3W  H46  CBE  NBY  107.11  3.000
 J3W  H45  CBE  NBY  111.66  3.000
 J3W  CXQ  CBE  NBY  110.81  3.000
 J3W  CXP  CXQ  CXV  118.41  3.000
 J3W  CXP  CXQ  CBE  120.56  3.000
 J3W  CXV  CXQ  CBE  120.99  3.000
 J3W  H47  CXV  CXW  119.23  3.000
 J3W  H47  CXV  CXQ  119.70  3.000
 J3W  CXW  CXV  CXQ  121.06  3.000
 J3W  H48  CXW  CXA  120.32  3.000
 J3W  H48  CXW  CXV  119.10  3.000
 J3W  CXA  CXW  CXV  120.57  3.000
 J3W  H49  CXP  CXR  119.52  3.000
 J3W  H49  CXP  CXQ  119.63  3.000
 J3W  CXR  CXP  CXQ  120.84  3.000
 J3W  H50  CXR  CXA  119.74  3.000
 J3W  H50  CXR  CXP  119.45  3.000
 J3W  CXA  CXR  CXP  120.80  3.000
 J3W  CXT  CXA  CXR  120.17  3.000
 J3W  CXT  CXA  CXW  121.52  3.000
 J3W  CXR  CXA  CXW  118.31  3.000
 J3W  H51  CXY  CXG  123.40  3.000
 J3W  H51  CXY  CXZ  123.94  3.000
 J3W  CXG  CXY  CXZ  112.66  3.000
 J3W  H53  CXZ  CXT  123.08  3.000
 J3W  H53  CXZ  CXY  123.72  3.000
 J3W  CXT  CXZ  CXY  113.17  3.000
 J3W  SAI  CXT  CXZ  110.41  3.000
 J3W  CXZ  CXT  CXA  128.35  3.000
 J3W  SAI  CXT  CXA  121.24  3.000
 J3W  CXG  SAI  CXT   92.36  3.000
 J3W  H56  CXG  SAI  120.36  3.000
 J3W  H56  CXG  CXY  128.24  3.000
 J3W  SAI  CXG  CXY  111.40  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
 J3W  CONST_01  CAU  CAS  CBQ  CAR     0.00   0.0  0
 J3W  CONST_02  CAU  CBS  CAT  CAR     0.00   0.0  0
 J3W  CONST_03  CAS  CBQ  CAR  CAT     0.00   0.0  0
 J3W  CONST_04  CAS  CAU  CBS  CAT     0.00   0.0  0
 J3W  CONST_05  CBQ  CAR  CAT  CBS     0.00   0.0  0
 J3W  CONST_06  CBQ  CAS  CAU  CBS     0.00   0.0  0
 J3W  CONST_07  CXA  CXW  CXV  CXQ     0.00   0.0  0
 J3W  CONST_08  CXA  CXR  CXP  CXQ     0.00   0.0  0
 J3W  CONST_09  CXR  CXP  CXQ  CXV     0.00   0.0  0
 J3W  CONST_10  CXR  CXA  CXW  CXV     0.00   0.0  0
 J3W  CONST_11  CXT  CXA  CXW  CXV   180.00   0.0  0
 J3W  CONST_12  CXP  CXQ  CXV  CXW     0.00   0.0  0
 J3W  CONST_13  CXP  CXR  CXA  CXW     0.00   0.0  0
 J3W  CONST_16  CXT  CXA  CXR  CXP   180.00   0.0  0
 J3W  CONST_19  CXG  SAI  CXT  CXA   180.00   0.0  0
 J3W  CONST_20  CXY  CXZ  CXT  CXA   180.00   0.0  0
 J3W  CONST_21  CXT  SAI  CXG  CXY     0.00   0.0  0
 J3W  CONST_22  SAI  CXT  CXZ  CXY     0.00   0.0  0
 J3W  CONST_23  CXG  SAI  CXT  CXZ     0.00   0.0  0
 J3W  CONST_24  SAI  CXG  CXY  CXZ     0.00   0.0  0
 J3W  CONST_25  CXG  CXY  CXZ  CXT     0.00   0.0  0
 J3W  CONST_26  CA   C    NBH  CAZ   180.00   0.0  0
 J3W  CONST_27  CCA  CBP  N    CA    180.00   0.0  0
 J3W  CONST_28  CXW  CXV  CXQ  CBE   180.00   0.0  0
 J3W  CONST_29  CXR  CXP  CXQ  CBE   180.00   0.0  0
 J3W  CONST_30  O    C    NBH  CAZ     0.00   0.0  0
 J3W  CONST_31  OAJ  CBP  N    CA      0.00   0.0  0
 J3W  CONST_32  H6   CAS  CBQ  CAR   180.00   0.0  0
 J3W  CONST_33  H5   CAU  CBS  CAT   180.00   0.0  0
 J3W  CONST_34  H1   CAR  CAT  CBS   180.00   0.0  0
 J3W  CONST_35  H2   CAT  CBS  CBF     0.00   0.0  0
 J3W  CONST_36  H48  CXW  CXV  CXQ   180.00   0.0  0
 J3W  CONST_37  H50  CXR  CXP  CXQ   180.00   0.0  0
 J3W  CONST_38  H49  CXP  CXQ  CXV   180.00   0.0  0
 J3W  CONST_39  H47  CXV  CXQ  CXP   180.00   0.0  0
 J3W  CONST_40  H53  CXZ  CXT  CXA     0.00   0.0  0
 J3W  CONST_41  H56  CXG  CXY  CXZ   180.00   0.0  0
 J3W  CONST_42  H51  CXY  CXZ  CXT   180.00   0.0  0
 J3W  CONST_43  H13  NBH  C    CA      0.00   0.0  0
 J3W  CONST_44  H22  N    CBP  CCA     0.00   0.0  0
 J3W  CONST_45  CBX  CBO  NBK  NBY   180.00   0.0  0
 J3W  CONST_46  OAI  CBO  NBK  NBY     0.00   0.0  0
 J3W  CONST_47  H30  NBK  CBO  OAI   180.00   0.0  0
 J3W  Var_01    CAZ  CAL  CAM  CBB    -0.80   0.0  0
 J3W  Var_02    CAM  CBB  CBQ  CAR   -48.90  30.0  1
 J3W  Var_03    CCA  CBF  CBS  CAT   110.95  30.0  1
 J3W  Var_04    CAL  CAM  CBB  CBQ   -59.20  30.0  1
 J3W  Var_05    NBH  CAZ  CAL  CAM    95.28  30.0  1
 J3W  Var_06    C    NBH  CAZ  CAL   135.95  30.0  1
 J3W  Var_07    H9   CAM  CAL  CAZ  -179.46   0.0  0
 J3W  Var_08    CXV  CXQ  CBE  NBY   112.94  30.0  2
 J3W  Var_09    CBC  CBA  CBD  CCA   162.57  30.0  3
 J3W  Var_10    CXQ  CBE  NBY  CBC   177.59  30.0  3
 J3W  Var_11    H19  CG2  CB   CA    169.55  30.0  3
 J3W  Var_12    H16  CG1  CB   CA     68.78  30.0  3
 J3W  Var_13    NBY  CBC  CBA  CBD   165.05  30.0  3
 J3W  Var_14    NBK  NBY  CBC  CBA    54.51  30.0  3
 J3W  Var_15    CBO  NBK  NBY  CBC  -123.14  30.0  2
 J3W  Var_16    OAG  CBM  NBI  CBX    -6.69  30.0  2
 J3W  Var_17    H35  CAE  CBZ  CBX  -177.87  30.0  3
 J3W  Var_18    H32  CAD  CBZ  CBX   -67.82  30.0  3
 J3W  Var_19    H38  CAF  CBZ  CBX    64.13  30.0  3
 J3W  Var_20    H42  CAA  OBL  CBM   175.44  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
 J3W  chir_01  CA   N    C    CB   positiv
 J3W  chir_02  CCA  CBP  CBD  CBF  negativ
 J3W  chir_03  CBX  CBZ  NBI  CBO  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
 J3W  plan-1  CAR  0.020
 J3W  plan-1  CAT  0.020
 J3W  plan-1  CBS  0.020
 J3W  plan-1  CBF  0.020
 J3W  plan-1  CAU  0.020
 J3W  plan-1  CAS  0.020
 J3W  plan-1  CBQ  0.020
 J3W  plan-1  CBB  0.020
 J3W  plan-1  H1   0.020
 J3W  plan-1  H2   0.020
 J3W  plan-1  H5   0.020
 J3W  plan-1  H6   0.020
 J3W  plan-2  CBB  0.020
 J3W  plan-2  CAM  0.020
 J3W  plan-2  CAL  0.020
 J3W  plan-2  CAZ  0.020
 J3W  plan-2  H9   0.020
 J3W  plan-2  H10  0.020
 J3W  plan-3  NBI  0.020
 J3W  plan-3  CBM  0.020
 J3W  plan-3  OAG  0.020
 J3W  plan-3  OBL  0.020
 J3W  plan-4  CXA  0.020
 J3W  plan-4  CXY  0.020
 J3W  plan-4  CXZ  0.020
 J3W  plan-4  CXT  0.020
 J3W  plan-4  SAI  0.020
 J3W  plan-4  CXG  0.020
 J3W  plan-4  H53  0.020
 J3W  plan-4  H56  0.020
 J3W  plan-4  H51  0.020
 J3W  plan-5  CBE  0.020
 J3W  plan-5  CXQ  0.020
 J3W  plan-5  CXV  0.020
 J3W  plan-5  CXW  0.020
 J3W  plan-5  CXP  0.020
 J3W  plan-5  CXR  0.020
 J3W  plan-5  CXA  0.020
 J3W  plan-5  CXT  0.020
 J3W  plan-5  H47  0.020
 J3W  plan-5  H48  0.020
 J3W  plan-5  H49  0.020
 J3W  plan-5  H50  0.020
 J3W  plan-6  CAZ  0.020
 J3W  plan-6  NBH  0.020
 J3W  plan-6  C    0.020
 J3W  plan-6  O    0.020
 J3W  plan-6  CA   0.020
 J3W  plan-6  H13  0.020
 J3W  plan-7  CA   0.020
 J3W  plan-7  N    0.020
 J3W  plan-7  CBP  0.020
 J3W  plan-7  OAJ  0.020
 J3W  plan-7  CCA  0.020
 J3W  plan-7  H22  0.020
 J3W  plan-8  NBY  0.020
 J3W  plan-8  NBK  0.020
 J3W  plan-8  CBO  0.020
 J3W  plan-8  OAI  0.020
 J3W  plan-8  CBX  0.020
 J3W  plan-8  H30  0.020

