# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun May 31 16:29:39 2020
#   Inital geometry file: a 204 line input string
#   Ligand name: N-acetyl-L-phenylalanyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc3ccc(cc3)c4scnc4C)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
 3JO  3JO  N-acetyl-L-phenylalanyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide  ligand  85  44  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_3JO
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
 3JO  CAB  C  CH3   0  -0.751  -3.1178  -1.9288  -3.3116
 3JO  CBJ  C  CR5   0   0.327  -4.4287  -2.4372  -2.8118
 3JO  NAY  N  N     0  -0.374  -5.0533  -3.4426  -3.5000
 3JO  CAT  C  CR15  0  -0.224  -6.1882  -3.7542  -2.9668
 3JO  SBC  S  S2    0   0.220  -6.5985  -2.8513  -1.5705
 3JO  CBL  C  CR5   0  -0.313  -5.1165  -1.9772  -1.7200
 3JO  CBK  C  CR6   0   0.085  -4.7644  -0.9243  -0.7659
 3JO  CAS  C  CR16  0  -0.297  -5.7071   0.0234  -0.3609
 3JO  CAQ  C  CR16  0  -0.279  -5.3618   1.0265   0.5283
 3JO  CAR  C  CR16  0  -0.306  -3.4766  -0.8381  -0.2385
 3JO  CAP  C  CR16  0  -0.276  -3.1332   0.1729   0.6468
 3JO  CBH  C  CR6   0   0.076  -4.0702   1.1198   1.0405
 3JO  CAU  C  CH2   0  -0.333  -3.7507   2.2205   2.0244
 3JO  NAZ  N  NH1   0  -0.638  -2.3478   2.5021   2.1902
 3JO  CBE  C  C     0   0.571  -1.6162   3.0822   1.2290
 3JO  OAG  O  O     0  -0.475  -2.0727   3.3994   0.1432
 3JO  CBO  C  CH1   0  -0.184  -0.1773   3.4082   1.6097
 3JO  CAW  C  CH2   0  -0.495   0.0067   4.9207   1.8002
 3JO  CBM  C  CH1   0   0.004   1.4176   5.1759   1.2992
 3JO  OAJ  O  OH1   0  -0.666   2.3139   4.7705   2.3062
 3JO  CAX  C  CH2   0  -0.307   1.4753   4.2668   0.0770
 3JO  NBQ  N  NT    0  -0.471   0.7294   3.0945   0.5150
 3JO  CBG  C  C     0   0.598   0.8791   1.8163   0.1433
 3JO  OAI  O  O     0  -0.495   0.3016   0.9127   0.7396
 3JO  CBP  C  CH1   0  -0.170   1.7671   1.4805  -1.0519
 3JO  CBR  C  CT    0  -0.084   0.9541   1.3500  -2.3753
 3JO  CAD  C  CH3   0  -0.661  -0.1365   0.2837  -2.2821
 3JO  CAE  C  CH3   0  -0.667   0.3167   2.6966  -2.7194
 3JO  CAC  C  CH3   0  -0.644   1.9282   0.9709  -3.4937
 3JO  NBB  N  NH1   0  -0.656   2.4727   0.2655  -0.7178
 3JO  C    C  C     0   0.580   3.8058   0.1279  -0.7999
 3JO  O    O  O     0  -0.489   4.5493   0.9904  -1.2341
 3JO  CA   C  CH1   0  -0.182   4.3640  -1.2492  -0.4058
 3JO  N    N  NH1   0  -0.620   5.6675  -1.0858   0.1792
 3JO  CBD  C  C     0   0.534   5.8722  -0.3345   1.2730
 3JO  OAF  O  O     0  -0.500   4.9604   0.2638   1.8289
 3JO  CAA  C  CH3   0  -0.773   7.2947  -0.2680   1.7641
 3JO  CB   C  CH2   0  -0.591   3.4358  -2.1337   0.4476
 3JO  CG   C  CR6   0   0.167   4.1048  -3.4233   0.8290
 3JO  CD1  C  CR16  0  -0.308   4.1490  -4.4888  -0.0673
 3JO  CE1  C  CR16  0  -0.240   4.7957  -5.6716   0.2645
 3JO  CZ   C  CR16  0  -0.272   5.4087  -5.8063   1.5038
 3JO  CE2  C  CR16  0  -0.241   5.3674  -4.7518   2.4065
 3JO  CD2  C  CR16  0  -0.310   4.7212  -3.5699   2.0686
 3JO  H1   H  HCH3  0   0.253  -2.3074  -2.6221  -3.0773
 3JO  H2   H  HCH3  0   0.256  -3.1439  -1.8169  -4.3954
 3JO  H3   H  HCH3  0   0.251  -2.8646  -0.9655  -2.8746
 3JO  H4   H  HCR5  0   0.301  -6.8479  -4.5203  -3.3504
 3JO  H5   H  HCR6  0   0.254  -6.7136  -0.0073  -0.7608
 3JO  H6   H  HCR6  0   0.252  -6.1092   1.7569   0.8161
 3JO  H7   H  HCR6  0   0.259  -2.7324  -1.5756  -0.5109
 3JO  H8   H  HCR6  0   0.265  -2.1188   0.2215   1.0189
 3JO  H9   H  HCH2  0   0.259  -4.2769   3.1306   1.7271
 3JO  H10  H  HCH2  0   0.280  -4.1385   1.9488   3.0070
 3JO  H11  H  HNH1  0   0.408  -1.8951   2.1926   3.0337
 3JO  H12  H  HCH1  0   0.281   0.1209   2.8671   2.5121
 3JO  H13  H  HCH2  0   0.264  -0.6953   5.4730   1.1734
 3JO  H14  H  HCH2  0   0.276  -0.1448   5.2304   2.8334
 3JO  H15  H  HCH1  0   0.246   1.5723   6.2221   1.0133
 3JO  H16  H  HOH1  0   0.454   3.2123   4.8491   1.9703
 3JO  H17  H  HCH2  0   0.254   0.9916   4.7540  -0.7733
 3JO  H18  H  HCH2  0   0.267   2.4968   4.0212  -0.2110
 3JO  H19  H  HCH1  0   0.272   2.5174   2.2541  -1.2135
 3JO  H20  H  HCH3  0   0.243  -0.9240   0.5502  -1.5772
 3JO  H21  H  HCH3  0   0.229  -0.6025   0.1575  -3.2614
 3JO  H22  H  HCH3  0   0.222   0.2613  -0.6904  -1.9908
 3JO  H23  H  HCH3  0   0.226   1.0705   3.4807  -2.8219
 3JO  H24  H  HCH3  0   0.237  -0.2051   2.6257  -3.6756
 3JO  H25  H  HCH3  0   0.245  -0.4122   3.0151  -1.9730
 3JO  H26  H  HCH3  0   0.230   2.3689  -0.0137  -3.3341
 3JO  H27  H  HCH3  0   0.232   1.3994   0.9391  -4.4482
 3JO  H28  H  HCH3  0   0.228   2.7391   1.6959  -3.5833
 3JO  H29  H  HNH1  0   0.408   1.9298  -0.4445  -0.2542
 3JO  H30  H  HCH1  0   0.305   4.5239  -1.7689  -1.3558
 3JO  H31  H  HNH1  0   0.404   6.4419  -1.5688  -0.2419
 3JO  H32  H  HCH3  0   0.250   7.9696  -0.9371   1.2339
 3JO  H33  H  HCH3  0   0.268   7.6649   0.7518   1.6543
 3JO  H34  H  HCH3  0   0.264   7.3263  -0.5122   2.8253
 3JO  H35  H  HCH2  0   0.272   3.1189  -1.5974   1.3432
 3JO  H36  H  HCH2  0   0.262   2.5395  -2.3672  -0.1325
 3JO  H37  H  HCR6  0   0.247   3.6678  -4.3963  -1.0350
 3JO  H38  H  HCR6  0   0.254   4.8168  -6.4898  -0.4438
 3JO  H39  H  HCR6  0   0.254   5.9117  -6.7282   1.7660
 3JO  H40  H  HCR6  0   0.254   5.8385  -4.8488   3.3764
 3JO  H41  H  HCR6  0   0.245   4.6890  -2.7535   2.7803

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
 3JO  NAY  CAT  aromatic  1.292  0.020  1.292
 3JO  NAY  CBJ  aromatic  1.369  0.020  1.369
 3JO  CAT  SBC  aromatic  1.713  0.020  1.713
 3JO  CAB  CBJ  single    1.492  0.020  1.492
 3JO  CBJ  CBL  aromatic  1.370  0.020  1.370
 3JO  SBC  CBL  aromatic  1.727  0.020  1.727
 3JO  CBL  CBK  single    1.464  0.020  1.464
 3JO  CBK  CAR  aromatic  1.394  0.020  1.394
 3JO  CBK  CAS  aromatic  1.397  0.020  1.397
 3JO  CAR  CAP  aromatic  1.387  0.020  1.387
 3JO  CAS  CAQ  aromatic  1.384  0.020  1.384
 3JO  CAP  CBH  aromatic  1.389  0.020  1.389
 3JO  CAQ  CBH  aromatic  1.393  0.020  1.393
 3JO  CBH  CAU  single    1.510  0.020  1.510
 3JO  CAU  NAZ  single    1.440  0.020  1.440
 3JO  NAZ  CBE  single    1.340  0.020  1.340
 3JO  CAW  CBO  single    1.535  0.020  1.535
 3JO  CAW  CBM  single    1.519  0.020  1.519
 3JO  CBE  OAG  double    1.220  0.020  1.220
 3JO  CBE  CBO  single    1.524  0.020  1.524
 3JO  CBO  NBQ  single    1.456  0.020  1.456
 3JO  CBM  OAJ  single    1.408  0.020  1.408
 3JO  CBM  CAX  single    1.524  0.020  1.524
 3JO  NBQ  CAX  single    1.457  0.020  1.457
 3JO  NBQ  CBG  single    1.340  0.020  1.340
 3JO  OAI  CBG  double    1.227  0.020  1.227
 3JO  CBG  CBP  single    1.526  0.020  1.526
 3JO  CAC  CBR  single    1.531  0.020  1.531
 3JO  CBP  CBR  single    1.559  0.020  1.559
 3JO  CBP  NBB  single    1.444  0.020  1.444
 3JO  CAD  CBR  single    1.528  0.020  1.528
 3JO  CBR  CAE  single    1.529  0.020  1.529
 3JO  NBB  C    single    1.343  0.020  1.343
 3JO  C    O    double    1.219  0.020  1.219
 3JO  C    CA   single    1.537  0.020  1.537
 3JO  CA   CB   single    1.540  0.020  1.540
 3JO  CA   N    single    1.438  0.020  1.438
 3JO  OAF  CBD  double    1.224  0.020  1.224
 3JO  CD1  CE1  aromatic  1.388  0.020  1.388
 3JO  CD1  CG   aromatic  1.393  0.020  1.393
 3JO  CB   CG   single    1.502  0.020  1.502
 3JO  CE1  CZ   aromatic  1.389  0.020  1.389
 3JO  CG   CD2  aromatic  1.392  0.020  1.392
 3JO  CBD  N    single    1.343  0.020  1.343
 3JO  CBD  CAA  single    1.506  0.020  1.506
 3JO  CZ   CE2  aromatic  1.389  0.020  1.389
 3JO  CD2  CE2  aromatic  1.389  0.020  1.389
 3JO  CAB  H1   single    0.970  0.020  1.090
 3JO  CAB  H2   single    0.970  0.020  1.090
 3JO  CAB  H3   single    0.970  0.020  1.090
 3JO  CAT  H4   single    0.930  0.020  1.080
 3JO  CAS  H5   single    0.930  0.020  1.080
 3JO  CAQ  H6   single    0.930  0.020  1.080
 3JO  CAR  H7   single    0.930  0.020  1.080
 3JO  CAP  H8   single    0.930  0.020  1.080
 3JO  CAU  H9   single    0.970  0.020  1.090
 3JO  CAU  H10  single    0.970  0.020  1.090
 3JO  NAZ  H11  single    0.860  0.020  1.020
 3JO  CBO  H12  single    0.970  0.020  1.090
 3JO  CAW  H13  single    0.970  0.020  1.090
 3JO  CAW  H14  single    0.970  0.020  1.090
 3JO  CBM  H15  single    0.970  0.020  1.090
 3JO  OAJ  H16  single    0.850  0.020  0.980
 3JO  CAX  H17  single    0.970  0.020  1.090
 3JO  CAX  H18  single    0.970  0.020  1.090
 3JO  CBP  H19  single    0.970  0.020  1.090
 3JO  CAD  H20  single    0.970  0.020  1.090
 3JO  CAD  H21  single    0.970  0.020  1.090
 3JO  CAD  H22  single    0.970  0.020  1.090
 3JO  CAE  H23  single    0.970  0.020  1.090
 3JO  CAE  H24  single    0.970  0.020  1.090
 3JO  CAE  H25  single    0.970  0.020  1.090
 3JO  CAC  H26  single    0.970  0.020  1.090
 3JO  CAC  H27  single    0.970  0.020  1.090
 3JO  CAC  H28  single    0.970  0.020  1.090
 3JO  NBB  H29  single    0.860  0.020  1.020
 3JO  CA   H30  single    0.970  0.020  1.090
 3JO  N    H31  single    0.860  0.020  1.020
 3JO  CAA  H32  single    0.970  0.020  1.090
 3JO  CAA  H33  single    0.970  0.020  1.090
 3JO  CAA  H34  single    0.970  0.020  1.090
 3JO  CB   H35  single    0.970  0.020  1.090
 3JO  CB   H36  single    0.970  0.020  1.090
 3JO  CD1  H37  single    0.930  0.020  1.080
 3JO  CE1  H38  single    0.930  0.020  1.080
 3JO  CZ   H39  single    0.930  0.020  1.080
 3JO  CE2  H40  single    0.930  0.020  1.080
 3JO  CD2  H41  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
 3JO  H3   CAB  H2   108.32  3.000
 3JO  H3   CAB  H1   107.66  3.000
 3JO  H2   CAB  H1   107.24  3.000
 3JO  H3   CAB  CBJ  111.82  3.000
 3JO  H2   CAB  CBJ  110.30  3.000
 3JO  H1   CAB  CBJ  111.33  3.000
 3JO  CBL  CBJ  NAY  114.72  3.000
 3JO  CBL  CBJ  CAB  126.41  3.000
 3JO  NAY  CBJ  CAB  118.86  3.000
 3JO  CAT  NAY  CBJ  111.74  3.000
 3JO  H4   CAT  SBC  121.11  3.000
 3JO  H4   CAT  NAY  124.08  3.000
 3JO  SBC  CAT  NAY  114.82  3.000
 3JO  CBL  SBC  CAT   89.47  3.000
 3JO  CBK  CBL  SBC  120.93  3.000
 3JO  CBK  CBL  CBJ  129.81  3.000
 3JO  SBC  CBL  CBJ  109.26  3.000
 3JO  CAR  CBK  CAS  118.15  3.000
 3JO  CAS  CBK  CBL  120.98  3.000
 3JO  CAR  CBK  CBL  120.87  3.000
 3JO  H5   CAS  CAQ  119.30  3.000
 3JO  H5   CAS  CBK  120.05  3.000
 3JO  CAQ  CAS  CBK  120.63  3.000
 3JO  H6   CAQ  CBH  119.78  3.000
 3JO  H6   CAQ  CAS  119.13  3.000
 3JO  CBH  CAQ  CAS  121.08  3.000
 3JO  H7   CAR  CAP  119.14  3.000
 3JO  H7   CAR  CBK  119.85  3.000
 3JO  CAP  CAR  CBK  121.01  3.000
 3JO  H8   CAP  CBH  120.29  3.000
 3JO  H8   CAP  CAR  118.99  3.000
 3JO  CBH  CAP  CAR  120.72  3.000
 3JO  CAU  CBH  CAP  122.59  3.000
 3JO  CAU  CBH  CAQ  118.99  3.000
 3JO  CAP  CBH  CAQ  118.40  3.000
 3JO  H10  CAU  H9   106.34  3.000
 3JO  H10  CAU  NAZ  106.94  3.000
 3JO  H9   CAU  NAZ  109.72  3.000
 3JO  H10  CAU  CBH  109.27  3.000
 3JO  H9   CAU  CBH  109.14  3.000
 3JO  NAZ  CAU  CBH  115.05  3.000
 3JO  H11  NAZ  CBE  119.26  3.000
 3JO  H11  NAZ  CAU  118.33  3.000
 3JO  CBE  NAZ  CAU  122.27  3.000
 3JO  CBO  CBE  OAG  121.35  3.000
 3JO  CBO  CBE  NAZ  115.41  3.000
 3JO  OAG  CBE  NAZ  123.14  3.000
 3JO  H12  CBO  NBQ  110.12  3.000
 3JO  H12  CBO  CAW  110.63  3.000
 3JO  NBQ  CBO  CAW  103.35  3.000
 3JO  H12  CBO  CBE  110.96  3.000
 3JO  NBQ  CBO  CBE  110.75  3.000
 3JO  CAW  CBO  CBE  110.79  3.000
 3JO  H14  CAW  H13  108.15  3.000
 3JO  H14  CAW  CBM  113.22  3.000
 3JO  H13  CAW  CBM  108.85  3.000
 3JO  H14  CAW  CBO  112.40  3.000
 3JO  H13  CAW  CBO  110.50  3.000
 3JO  CBM  CAW  CBO  103.64  3.000
 3JO  H15  CBM  CAX  110.79  3.000
 3JO  H15  CBM  OAJ  111.83  3.000
 3JO  CAX  CBM  OAJ  112.19  3.000
 3JO  H15  CBM  CAW  112.19  3.000
 3JO  CAX  CBM  CAW  101.50  3.000
 3JO  OAJ  CBM  CAW  107.88  3.000
 3JO  H16  OAJ  CBM  108.73  3.000
 3JO  H18  CAX  H17  108.05  3.000
 3JO  H18  CAX  NBQ  112.22  3.000
 3JO  H17  CAX  NBQ  111.47  3.000
 3JO  H18  CAX  CBM  112.45  3.000
 3JO  H17  CAX  CBM  109.95  3.000
 3JO  NBQ  CAX  CBM  102.68  3.000
 3JO  CBG  NBQ  CAX  128.84  3.000
 3JO  CBG  NBQ  CBO  118.94  3.000
 3JO  CAX  NBQ  CBO  111.81  3.000
 3JO  CBP  CBG  OAI  119.50  3.000
 3JO  CBP  CBG  NBQ  119.48  3.000
 3JO  OAI  CBG  NBQ  121.01  3.000
 3JO  H19  CBP  NBB  107.16  3.000
 3JO  H19  CBP  CBR  107.02  3.000
 3JO  NBB  CBP  CBR  112.38  3.000
 3JO  H19  CBP  CBG  111.13  3.000
 3JO  NBB  CBP  CBG  106.75  3.000
 3JO  CBR  CBP  CBG  112.32  3.000
 3JO  CAC  CBR  CAE  108.60  3.000
 3JO  CAE  CBR  CAD  109.31  3.000
 3JO  CAC  CBR  CAD  109.02  3.000
 3JO  CAE  CBR  CBP  109.56  3.000
 3JO  CAD  CBR  CBP  112.27  3.000
 3JO  CAC  CBR  CBP  108.01  3.000
 3JO  H22  CAD  H21  106.96  3.000
 3JO  H22  CAD  H20  107.99  3.000
 3JO  H21  CAD  H20  107.46  3.000
 3JO  H22  CAD  CBR  112.26  3.000
 3JO  H21  CAD  CBR  109.30  3.000
 3JO  H20  CAD  CBR  112.61  3.000
 3JO  H25  CAE  H24  107.40  3.000
 3JO  H25  CAE  H23  108.40  3.000
 3JO  H24  CAE  H23  107.11  3.000
 3JO  H25  CAE  CBR  112.44  3.000
 3JO  H24  CAE  CBR  109.82  3.000
 3JO  H23  CAE  CBR  111.44  3.000
 3JO  H28  CAC  H27  107.90  3.000
 3JO  H28  CAC  H26  108.14  3.000
 3JO  H27  CAC  H26  107.30  3.000
 3JO  H28  CAC  CBR  111.61  3.000
 3JO  H27  CAC  CBR  109.74  3.000
 3JO  H26  CAC  CBR  111.96  3.000
 3JO  H29  NBB  C    119.42  3.000
 3JO  H29  NBB  CBP  115.87  3.000
 3JO  C    NBB  CBP  123.86  3.000
 3JO  CA   C    O    120.25  3.000
 3JO  CA   C    NBB  115.89  3.000
 3JO  O    C    NBB  123.71  3.000
 3JO  H30  CA   CB   107.23  3.000
 3JO  H30  CA   N    105.94  3.000
 3JO  CB   CA   N    112.71  3.000
 3JO  H30  CA   C    104.82  3.000
 3JO  N    CA   C    109.37  3.000
 3JO  CB   CA   C    115.95  3.000
 3JO  H31  N    CBD  119.52  3.000
 3JO  H31  N    CA   118.25  3.000
 3JO  CBD  N    CA   122.22  3.000
 3JO  CAA  CBD  OAF  122.27  3.000
 3JO  CAA  CBD  N    115.73  3.000
 3JO  OAF  CBD  N    122.00  3.000
 3JO  H34  CAA  H33  107.32  3.000
 3JO  H34  CAA  H32  108.59  3.000
 3JO  H33  CAA  H32  108.39  3.000
 3JO  H34  CAA  CBD  109.57  3.000
 3JO  H33  CAA  CBD  109.21  3.000
 3JO  H32  CAA  CBD  113.56  3.000
 3JO  H36  CB   H35  107.61  3.000
 3JO  H36  CB   CG   108.46  3.000
 3JO  H35  CB   CG   110.06  3.000
 3JO  H36  CB   CA   108.84  3.000
 3JO  H35  CB   CA   110.34  3.000
 3JO  CG   CB   CA   111.43  3.000
 3JO  CD2  CG   CD1  118.58  3.000
 3JO  CD2  CG   CB   120.91  3.000
 3JO  CD1  CG   CB   120.49  3.000
 3JO  H37  CD1  CE1  119.51  3.000
 3JO  H37  CD1  CG   119.65  3.000
 3JO  CE1  CD1  CG   120.84  3.000
 3JO  H38  CE1  CZ   120.13  3.000
 3JO  H38  CE1  CD1  119.78  3.000
 3JO  CZ   CE1  CD1  120.09  3.000
 3JO  H39  CZ   CE2  120.21  3.000
 3JO  H39  CZ   CE1  120.25  3.000
 3JO  CE2  CZ   CE1  119.55  3.000
 3JO  H40  CE2  CD2  119.79  3.000
 3JO  H40  CE2  CZ   120.08  3.000
 3JO  CD2  CE2  CZ   120.12  3.000
 3JO  H41  CD2  CE2  119.68  3.000
 3JO  H41  CD2  CG   119.50  3.000
 3JO  CE2  CD2  CG   120.82  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
 3JO  CONST_01  SBC  CAT  NAY  CBJ     0.00   0.0  0
 3JO  CONST_02  CAT  SBC  CBL  CBJ     0.00   0.0  0
 3JO  CONST_05  CBL  SBC  CAT  NAY     0.00   0.0  0
 3JO  CONST_06  SBC  CBL  CBJ  NAY     0.00   0.0  0
 3JO  CONST_07  CBK  CBL  CBJ  NAY   180.00   0.0  0
 3JO  CONST_08  CBL  CBJ  NAY  CAT     0.00   0.0  0
 3JO  CONST_09  CBK  CBL  SBC  CAT   180.00   0.0  0
 3JO  CONST_12  CAP  CAR  CBK  CBL   180.00   0.0  0
 3JO  CONST_13  CAQ  CAS  CBK  CBL   180.00   0.0  0
 3JO  CONST_14  CBH  CAP  CAR  CBK     0.00   0.0  0
 3JO  CONST_15  CBH  CAQ  CAS  CBK     0.00   0.0  0
 3JO  CONST_16  CAP  CAR  CBK  CAS     0.00   0.0  0
 3JO  CONST_17  CAP  CBH  CAQ  CAS     0.00   0.0  0
 3JO  CONST_18  CAR  CBK  CAS  CAQ     0.00   0.0  0
 3JO  CONST_19  CAR  CAP  CBH  CAQ     0.00   0.0  0
 3JO  CONST_20  CZ   CE1  CD1  CG      0.00   0.0  0
 3JO  CONST_21  CZ   CE2  CD2  CG      0.00   0.0  0
 3JO  CONST_22  CE2  CZ   CE1  CD1     0.00   0.0  0
 3JO  CONST_23  CE2  CD2  CG   CD1     0.00   0.0  0
 3JO  CONST_24  CD2  CG   CD1  CE1     0.00   0.0  0
 3JO  CONST_25  CD2  CE2  CZ   CE1     0.00   0.0  0
 3JO  CONST_26  CAT  NAY  CBJ  CAB   180.00   0.0  0
 3JO  CONST_27  SBC  CBL  CBJ  CAB   180.00   0.0  0
 3JO  CONST_28  CBK  CBL  CBJ  CAB     0.00   0.0  0
 3JO  CONST_29  CAU  CBH  CAQ  CAS   180.00   0.0  0
 3JO  CONST_30  CAU  CBH  CAP  CAR   180.00   0.0  0
 3JO  CONST_31  CE1  CD1  CG   CB    180.00   0.0  0
 3JO  CONST_32  CE2  CD2  CG   CB    180.00   0.0  0
 3JO  CONST_33  H4   CAT  NAY  CBJ   180.00   0.0  0
 3JO  CONST_34  H7   CAR  CBK  CBL     0.00   0.0  0
 3JO  CONST_35  H5   CAS  CBK  CBL     0.00   0.0  0
 3JO  CONST_36  H8   CAP  CAR  CBK   180.00   0.0  0
 3JO  CONST_37  H6   CAQ  CAS  CBK   180.00   0.0  0
 3JO  CONST_38  H38  CE1  CD1  CG    180.00   0.0  0
 3JO  CONST_39  H40  CE2  CD2  CG    180.00   0.0  0
 3JO  CONST_40  H39  CZ   CE1  CD1   180.00   0.0  0
 3JO  CONST_41  H41  CD2  CG   CD1   180.00   0.0  0
 3JO  CONST_42  H37  CD1  CE1  CZ    180.00   0.0  0
 3JO  CONST_43  OAI  CBG  NBQ  CBO     0.00   0.0  0
 3JO  CONST_44  CBP  CBG  NBQ  CBO   180.00   0.0  0
 3JO  CONST_45  OAI  CBG  NBQ  CAX   180.00   0.0  0
 3JO  CONST_46  CBP  CBG  NBQ  CAX     0.00   0.0  0
 3JO  CONST_47  CBO  CBE  NAZ  CAU   180.00   0.0  0
 3JO  CONST_48  H11  NAZ  CBE  CBO     0.00   0.0  0
 3JO  CONST_49  OAG  CBE  NAZ  CAU     0.00   0.0  0
 3JO  CONST_50  O    C    NBB  CBP     0.00   0.0  0
 3JO  CONST_51  CA   C    NBB  CBP   180.00   0.0  0
 3JO  CONST_52  OAF  CBD  N    CA      0.00   0.0  0
 3JO  CONST_53  CAA  CBD  N    CA    180.00   0.0  0
 3JO  CONST_54  H29  NBB  C    O     180.00   0.0  0
 3JO  CONST_55  H31  N    CBD  OAF   180.00   0.0  0
 3JO  Var_01    CBM  CAX  NBQ  CBO    22.53  30.0  1
 3JO  Var_02    NAZ  CAU  CBH  CAQ  -161.97  30.0  2
 3JO  Var_03    CD1  CG   CB   CA    -81.26  30.0  2
 3JO  Var_04    H1   CAB  CBJ  NAY   -76.14  30.0  2
 3JO  Var_05    CBE  NAZ  CAU  CBH    69.97  30.0  3
 3JO  Var_06    H26  CAC  CBR  CBP    64.84  30.0  3
 3JO  Var_07    H20  CAD  CBR  CBP    66.66  30.0  3
 3JO  Var_08    H23  CAE  CBR  CBP    58.16  30.0  3
 3JO  Var_09    H32  CAA  CBD  N      -6.78  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
 3JO  chir_01  CBO  CAW  CBE  NBQ  negativ
 3JO  chir_02  CBM  OAJ  CAX  CAW  negativ
 3JO  chir_03  CBP  NBB  CBR  CBG  negativ
 3JO  chir_04  CA   N    C    CB   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
 3JO  plan-1  CAB  0.020
 3JO  plan-1  CBJ  0.020
 3JO  plan-1  NAY  0.020
 3JO  plan-1  CAT  0.020
 3JO  plan-1  SBC  0.020
 3JO  plan-1  CBL  0.020
 3JO  plan-1  CBK  0.020
 3JO  plan-1  H4   0.020
 3JO  plan-2  CBL  0.020
 3JO  plan-2  CBK  0.020
 3JO  plan-2  CAS  0.020
 3JO  plan-2  CAQ  0.020
 3JO  plan-2  CAR  0.020
 3JO  plan-2  CAP  0.020
 3JO  plan-2  CBH  0.020
 3JO  plan-2  CAU  0.020
 3JO  plan-2  H5   0.020
 3JO  plan-2  H6   0.020
 3JO  plan-2  H7   0.020
 3JO  plan-2  H8   0.020
 3JO  plan-3  CB   0.020
 3JO  plan-3  CG   0.020
 3JO  plan-3  CD1  0.020
 3JO  plan-3  CE1  0.020
 3JO  plan-3  CZ   0.020
 3JO  plan-3  CE2  0.020
 3JO  plan-3  CD2  0.020
 3JO  plan-3  H37  0.020
 3JO  plan-3  H38  0.020
 3JO  plan-3  H39  0.020
 3JO  plan-3  H40  0.020
 3JO  plan-3  H41  0.020
 3JO  plan-4  CBO  0.020
 3JO  plan-4  CAX  0.020
 3JO  plan-4  NBQ  0.020
 3JO  plan-4  CBG  0.020
 3JO  plan-4  OAI  0.020
 3JO  plan-4  CBP  0.020
 3JO  plan-5  CBP  0.020
 3JO  plan-5  NBB  0.020
 3JO  plan-5  C    0.020
 3JO  plan-5  O    0.020
 3JO  plan-5  CA   0.020
 3JO  plan-5  H29  0.020
 3JO  plan-6  CA   0.020
 3JO  plan-6  N    0.020
 3JO  plan-6  CBD  0.020
 3JO  plan-6  OAF  0.020
 3JO  plan-6  CAA  0.020
 3JO  plan-6  H31  0.020
 3JO  plan-7  CAU  0.020
 3JO  plan-7  NAZ  0.020
 3JO  plan-7  CBE  0.020
 3JO  plan-7  OAG  0.020
 3JO  plan-7  CBO  0.020
 3JO  plan-7  H11  0.020

