# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu May 28 04:38:34 2020
#   Inital geometry file: a 196 line input string
#   Ligand name: N-acetyl-3-methyl-L-valyl-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](C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc2ccc(cc2)c3scnc3C)C(C)(C)C)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
 3JJ  3JJ  N-acetyl-3-methyl-L-valyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide  ligand  84  41  .  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_3JJ
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
 3JJ  CAD  C  CH3   0  -0.778    9.6820   1.2532   0.8062
 3JJ  CAA  C  C     0   0.524    8.2122   1.5391   0.9873
 3JJ  OAC  O  O     0  -0.501    7.7892   2.1479   1.9600
 3JJ  N    N  NH1   0  -0.628    7.4222   1.0961  -0.0098
 3JJ  CA   C  CH1   0  -0.181    5.9900   1.2574  -0.0461
 3JJ  CB   C  CT    0  -0.090    5.5289   2.2815  -1.1241
 3JJ  CG1  C  CH3   0  -0.640    6.0804   3.6565  -0.7411
 3JJ  CBO  C  CH3   0  -0.651    6.0325   1.9135  -2.5201
 3JJ  CG2  C  CH3   0  -0.657    4.0002   2.3594  -1.1472
 3JJ  C    C  C     0   0.571    5.3642  -0.1210  -0.2437
 3JJ  O    O  O     0  -0.484    5.8382  -0.9268  -1.0311
 3JJ  NAH  N  NH1   0  -0.628    4.2761  -0.3614   0.5053
 3JJ  CAI  C  CH1   0  -0.182    3.4311  -1.5222   0.3482
 3JJ  CAJ  C  CT    0  -0.089    3.4848  -2.4701   1.5817
 3JJ  CAL  C  CH3   0  -0.641    4.9413  -2.8868   1.7964
 3JJ  CAM  C  CH3   0  -0.654    2.9688  -1.7990   2.8554
 3JJ  CAK  C  CH3   0  -0.669    2.6503  -3.7209   1.3018
 3JJ  CAO  C  C     0   0.599    2.0225  -1.0093   0.0591
 3JJ  OAP  O  O     0  -0.494    1.5900  -0.0351   0.6643
 3JJ  NAQ  N  NT    0  -0.479    1.2727  -1.6388  -0.8559
 3JJ  CAU  C  CH2   0  -0.305    1.6539  -2.7019  -1.7771
 3JJ  CAT  C  CH1   0  -0.001    0.6177  -2.5824  -2.8897
 3JJ  OAX  O  OH1   0  -0.666    0.9234  -1.5461  -3.7928
 3JJ  CAS  C  CH2   0  -0.495   -0.6248  -2.1747  -2.1160
 3JJ  CAR  C  CH1   0  -0.175   -0.0884  -1.1817  -1.0789
 3JJ  CAV  C  C     0   0.567   -0.9037  -1.2341   0.2075
 3JJ  OAW  O  O     0  -0.482   -0.8173  -2.1770   0.9774
 3JJ  NAY  N  NH1   0  -0.634   -1.7605  -0.2130   0.3585
 3JJ  CAZ  C  CH2   0  -0.334   -2.6689  -0.0731   1.4697
 3JJ  CBA  C  CR6   0   0.082   -4.0836   0.1983   1.0272
 3JJ  CBF  C  CR16  0  -0.270   -4.6527  -0.4902  -0.0413
 3JJ  CBE  C  CR16  0  -0.294   -5.9636  -0.2549  -0.4183
 3JJ  CBB  C  CR16  0  -0.291   -4.8634   1.1264   1.7076
 3JJ  CBC  C  CR16  0  -0.291   -6.1811   1.3571   1.3421
 3JJ  CBD  C  CR6   0   0.086   -6.7503   0.6746   0.2672
 3JJ  CBG  C  CR5   0  -0.310   -8.1386   0.9182  -0.1262
 3JJ  SBK  S  S2    0   0.222   -9.1902  -0.3930  -0.5228
 3JJ  CBJ  C  CR15  0  -0.223  -10.4514   0.7271  -0.8142
 3JJ  NBI  N  N     0  -0.373  -10.1295   1.9656  -0.6335
 3JJ  CBH  C  CR5   0   0.322   -8.8240   2.0987  -0.2444
 3JJ  CBL  C  CH3   0  -0.748   -8.2748   3.4681  -0.0192
 3JJ  H1   H  HCH3  0   0.264   10.0975   0.8678   1.7358
 3JJ  H2   H  HCH3  0   0.249    9.8937   0.5451   0.0071
 3JJ  H3   H  HCH3  0   0.269   10.2011   2.1855   0.5793
 3JJ  H4   H  HNH1  0   0.399    7.8435   0.5610  -0.7520
 3JJ  H5   H  HCH1  0   0.275    5.6912   1.6550   0.9264
 3JJ  H6   H  HCH3  0   0.230    7.1707   3.6771  -0.7492
 3JJ  H7   H  HCH3  0   0.232    5.7349   4.4057  -1.4559
 3JJ  H8   H  HCH3  0   0.227    5.7429   3.9618   0.2511
 3JJ  H9   H  HCH3  0   0.234    5.6397   0.9577  -2.8655
 3JJ  H10  H  HCH3  0   0.231    5.7151   2.6769  -3.2328
 3JJ  H11  H  HCH3  0   0.224    7.1221   1.8696  -2.5645
 3JJ  H12  H  HCH3  0   0.230    3.5874   2.5970  -0.1640
 3JJ  H13  H  HCH3  0   0.238    3.6839   3.1476  -1.8324
 3JJ  H14  H  HCH3  0   0.231    3.5362   1.4326  -1.4877
 3JJ  H15  H  HNH1  0   0.400    3.9320   0.3727   1.1046
 3JJ  H16  H  HCH1  0   0.274    3.8237  -2.0814  -0.5008
 3JJ  H17  H  HCH3  0   0.230    5.5652  -2.0416   2.0890
 3JJ  H18  H  HCH3  0   0.233    5.0014  -3.6285   2.5952
 3JJ  H19  H  HCH3  0   0.227    5.3724  -3.3310   0.8975
 3JJ  H20  H  HCH3  0   0.237    1.9121  -1.5420   2.7917
 3JJ  H21  H  HCH3  0   0.229    3.0887  -2.4841   3.6969
 3JJ  H22  H  HCH3  0   0.224    3.5257  -0.8922   3.0999
 3JJ  H23  H  HCH3  0   0.227    3.0129  -4.2554   0.4212
 3JJ  H24  H  HCH3  0   0.238    2.7208  -4.4054   2.1485
 3JJ  H25  H  HCH3  0   0.243    1.5936  -3.4913   1.1541
 3JJ  H26  H  HCH2  0   0.267    2.6715  -2.5778  -2.1489
 3JJ  H27  H  HCH2  0   0.254    1.5858  -3.6838  -1.3043
 3JJ  H28  H  HCH1  0   0.248    0.4888  -3.5423  -3.4017
 3JJ  H29  H  HOH1  0   0.454    1.7653  -1.7448  -4.2142
 3JJ  H30  H  HCH2  0   0.275   -1.3993  -1.7402  -2.7467
 3JJ  H31  H  HCH2  0   0.265   -1.0394  -3.0547  -1.6209
 3JJ  H32  H  HCH1  0   0.278   -0.0828  -0.1658  -1.4861
 3JJ  H33  H  HNH1  0   0.404   -1.7060   0.5574  -0.2888
 3JJ  H34  H  HCH2  0   0.273   -2.6305  -0.9953   2.0504
 3JJ  H35  H  HCH2  0   0.263   -2.3318   0.7278   2.1328
 3JJ  H36  H  HCR6  0   0.252   -4.0655  -1.2126  -0.5946
 3JJ  H37  H  HCR6  0   0.257   -6.3745  -0.7914  -1.2652
 3JJ  H38  H  HCR6  0   0.258   -4.4428   1.6747   2.5423
 3JJ  H39  H  HCR6  0   0.261   -6.7728   2.0636   1.9092
 3JJ  H40  H  HCR5  0   0.302  -11.4319   0.3945  -1.1261
 3JJ  H41  H  HCH3  0   0.255   -8.5057   3.8307   0.9846
 3JJ  H42  H  HCH3  0   0.250   -7.1932   3.4967  -0.1386
 3JJ  H43  H  HCH3  0   0.258   -8.7151   4.1693  -0.7272

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
 3JJ  NBI  CBJ  aromatic  1.292  0.020  1.292
 3JJ  NBI  CBH  aromatic  1.369  0.020  1.369
 3JJ  CBJ  SBK  aromatic  1.712  0.020  1.712
 3JJ  CBL  CBH  single    1.492  0.020  1.492
 3JJ  CBH  CBG  aromatic  1.370  0.020  1.370
 3JJ  SBK  CBG  aromatic  1.727  0.020  1.727
 3JJ  CBG  CBD  single    1.463  0.020  1.463
 3JJ  CBD  CBC  aromatic  1.395  0.020  1.395
 3JJ  CBD  CBE  aromatic  1.397  0.020  1.397
 3JJ  CBC  CBB  aromatic  1.387  0.020  1.387
 3JJ  CBE  CBF  aromatic  1.384  0.020  1.384
 3JJ  CBB  CBA  aromatic  1.390  0.020  1.390
 3JJ  CBF  CBA  aromatic  1.393  0.020  1.393
 3JJ  CBA  CAZ  single    1.507  0.020  1.507
 3JJ  CAZ  NAY  single    1.442  0.020  1.442
 3JJ  NAY  CAV  single    1.342  0.020  1.342
 3JJ  CAS  CAR  single    1.533  0.020  1.533
 3JJ  CAS  CAT  single    1.519  0.020  1.519
 3JJ  CAV  OAW  double    1.220  0.020  1.220
 3JJ  CAV  CAR  single    1.524  0.020  1.524
 3JJ  CAR  NAQ  single    1.453  0.020  1.453
 3JJ  CAT  OAX  single    1.408  0.020  1.408
 3JJ  CAT  CAU  single    1.525  0.020  1.525
 3JJ  NAQ  CAU  single    1.457  0.020  1.457
 3JJ  NAQ  CAO  single    1.340  0.020  1.340
 3JJ  OAP  CAO  double    1.226  0.020  1.226
 3JJ  CAO  CAI  single    1.527  0.020  1.527
 3JJ  CAL  CAJ  single    1.530  0.020  1.530
 3JJ  CAI  CAJ  single    1.557  0.020  1.557
 3JJ  CAI  NAH  single    1.444  0.020  1.444
 3JJ  CAJ  CAM  single    1.529  0.020  1.529
 3JJ  CAJ  CAK  single    1.529  0.020  1.529
 3JJ  NAH  C    single    1.343  0.020  1.343
 3JJ  CG2  CB   single    1.531  0.020  1.531
 3JJ  O    C    double    1.222  0.020  1.222
 3JJ  C    CA   single    1.527  0.020  1.527
 3JJ  CG1  CB   single    1.530  0.020  1.530
 3JJ  CB   CA   single    1.557  0.020  1.557
 3JJ  CB   CBO  single    1.529  0.020  1.529
 3JJ  CA   N    single    1.442  0.020  1.442
 3JJ  N    CAA  single    1.347  0.020  1.347
 3JJ  CAD  CAA  single    1.508  0.020  1.508
 3JJ  CAA  OAC  double    1.223  0.020  1.223
 3JJ  CAD  H1   single    0.970  0.020  1.090
 3JJ  CAD  H2   single    0.970  0.020  1.090
 3JJ  CAD  H3   single    0.970  0.020  1.090
 3JJ  N    H4   single    0.860  0.020  1.020
 3JJ  CA   H5   single    0.970  0.020  1.090
 3JJ  CG1  H6   single    0.970  0.020  1.090
 3JJ  CG1  H7   single    0.970  0.020  1.090
 3JJ  CG1  H8   single    0.970  0.020  1.090
 3JJ  CBO  H9   single    0.970  0.020  1.090
 3JJ  CBO  H10  single    0.970  0.020  1.090
 3JJ  CBO  H11  single    0.970  0.020  1.090
 3JJ  CG2  H12  single    0.970  0.020  1.090
 3JJ  CG2  H13  single    0.970  0.020  1.090
 3JJ  CG2  H14  single    0.970  0.020  1.090
 3JJ  NAH  H15  single    0.860  0.020  1.020
 3JJ  CAI  H16  single    0.970  0.020  1.090
 3JJ  CAL  H17  single    0.970  0.020  1.090
 3JJ  CAL  H18  single    0.970  0.020  1.090
 3JJ  CAL  H19  single    0.970  0.020  1.090
 3JJ  CAM  H20  single    0.970  0.020  1.090
 3JJ  CAM  H21  single    0.970  0.020  1.090
 3JJ  CAM  H22  single    0.970  0.020  1.090
 3JJ  CAK  H23  single    0.970  0.020  1.090
 3JJ  CAK  H24  single    0.970  0.020  1.090
 3JJ  CAK  H25  single    0.970  0.020  1.090
 3JJ  CAU  H26  single    0.970  0.020  1.090
 3JJ  CAU  H27  single    0.970  0.020  1.090
 3JJ  CAT  H28  single    0.970  0.020  1.090
 3JJ  OAX  H29  single    0.850  0.020  0.980
 3JJ  CAS  H30  single    0.970  0.020  1.090
 3JJ  CAS  H31  single    0.970  0.020  1.090
 3JJ  CAR  H32  single    0.970  0.020  1.090
 3JJ  NAY  H33  single    0.860  0.020  1.020
 3JJ  CAZ  H34  single    0.970  0.020  1.090
 3JJ  CAZ  H35  single    0.970  0.020  1.090
 3JJ  CBF  H36  single    0.930  0.020  1.080
 3JJ  CBE  H37  single    0.930  0.020  1.080
 3JJ  CBB  H38  single    0.930  0.020  1.080
 3JJ  CBC  H39  single    0.930  0.020  1.080
 3JJ  CBJ  H40  single    0.930  0.020  1.080
 3JJ  CBL  H41  single    0.970  0.020  1.090
 3JJ  CBL  H42  single    0.970  0.020  1.090
 3JJ  CBL  H43  single    0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 3JJ  H3   CAD  H2   108.10  3.000
 3JJ  H3   CAD  H1   107.37  3.000
 3JJ  H2   CAD  H1   108.80  3.000
 3JJ  H3   CAD  CAA  109.07  3.000
 3JJ  H2   CAD  CAA  113.64  3.000
 3JJ  H1   CAD  CAA  109.67  3.000
 3JJ  N    CAA  OAC  123.34  3.000
 3JJ  OAC  CAA  CAD  121.79  3.000
 3JJ  N    CAA  CAD  114.86  3.000
 3JJ  H4   N    CA   117.16  3.000
 3JJ  H4   N    CAA  118.34  3.000
 3JJ  CA   N    CAA  124.36  3.000
 3JJ  H5   CA   C    109.38  3.000
 3JJ  H5   CA   CB   107.22  3.000
 3JJ  C    CA   CB   112.52  3.000
 3JJ  H5   CA   N    106.86  3.000
 3JJ  CB   CA   N    112.66  3.000
 3JJ  C    CA   N    108.02  3.000
 3JJ  CG2  CB   CBO  109.11  3.000
 3JJ  CBO  CB   CG1  109.03  3.000
 3JJ  CG2  CB   CG1  108.54  3.000
 3JJ  CBO  CB   CA   112.11  3.000
 3JJ  CG1  CB   CA   108.12  3.000
 3JJ  CG2  CB   CA   109.86  3.000
 3JJ  H8   CG1  H7   107.78  3.000
 3JJ  H8   CG1  H6   108.09  3.000
 3JJ  H7   CG1  H6   107.37  3.000
 3JJ  H8   CG1  CB   111.56  3.000
 3JJ  H7   CG1  CB   109.80  3.000
 3JJ  H6   CG1  CB   112.05  3.000
 3JJ  H11  CBO  H10  106.97  3.000
 3JJ  H11  CBO  H9   108.16  3.000
 3JJ  H10  CBO  H9   107.56  3.000
 3JJ  H11  CBO  CB   112.07  3.000
 3JJ  H10  CBO  CB   109.39  3.000
 3JJ  H9   CBO  CB   112.44  3.000
 3JJ  H14  CG2  H13  107.11  3.000
 3JJ  H14  CG2  H12  107.75  3.000
 3JJ  H13  CG2  H12  107.37  3.000
 3JJ  H14  CG2  CB   112.72  3.000
 3JJ  H13  CG2  CB   109.62  3.000
 3JJ  H12  CG2  CB   112.01  3.000
 3JJ  NAH  C    O    123.75  3.000
 3JJ  O    C    CA   121.31  3.000
 3JJ  NAH  C    CA   114.93  3.000
 3JJ  H15  NAH  CAI  116.75  3.000
 3JJ  H15  NAH  C    118.55  3.000
 3JJ  CAI  NAH  C    123.87  3.000
 3JJ  H16  CAI  CAO  110.93  3.000
 3JJ  H16  CAI  CAJ  107.01  3.000
 3JJ  CAO  CAI  CAJ  112.73  3.000
 3JJ  H16  CAI  NAH  106.64  3.000
 3JJ  CAJ  CAI  NAH  112.52  3.000
 3JJ  CAO  CAI  NAH  106.88  3.000
 3JJ  CAK  CAJ  CAM  109.10  3.000
 3JJ  CAK  CAJ  CAL  108.80  3.000
 3JJ  CAM  CAJ  CAL  108.90  3.000
 3JJ  CAK  CAJ  CAI  109.52  3.000
 3JJ  CAM  CAJ  CAI  112.40  3.000
 3JJ  CAL  CAJ  CAI  108.05  3.000
 3JJ  H19  CAL  H18  107.72  3.000
 3JJ  H19  CAL  H17  108.08  3.000
 3JJ  H18  CAL  H17  107.38  3.000
 3JJ  H19  CAL  CAJ  111.80  3.000
 3JJ  H18  CAL  CAJ  109.89  3.000
 3JJ  H17  CAL  CAJ  111.79  3.000
 3JJ  H22  CAM  H21  107.01  3.000
 3JJ  H22  CAM  H20  108.17  3.000
 3JJ  H21  CAM  H20  107.44  3.000
 3JJ  H22  CAM  CAJ  112.26  3.000
 3JJ  H21  CAM  CAJ  109.24  3.000
 3JJ  H20  CAM  CAJ  112.47  3.000
 3JJ  H25  CAK  H24  107.43  3.000
 3JJ  H25  CAK  H23  108.38  3.000
 3JJ  H24  CAK  H23  107.29  3.000
 3JJ  H25  CAK  CAJ  112.40  3.000
 3JJ  H24  CAK  CAJ  109.62  3.000
 3JJ  H23  CAK  CAJ  111.51  3.000
 3JJ  NAQ  CAO  OAP  120.86  3.000
 3JJ  OAP  CAO  CAI  119.94  3.000
 3JJ  NAQ  CAO  CAI  119.19  3.000
 3JJ  CAR  NAQ  CAU  112.18  3.000
 3JJ  CAU  NAQ  CAO  128.89  3.000
 3JJ  CAR  NAQ  CAO  118.76  3.000
 3JJ  H27  CAU  H26  107.95  3.000
 3JJ  H27  CAU  CAT  110.11  3.000
 3JJ  H26  CAU  CAT  112.11  3.000
 3JJ  H27  CAU  NAQ  111.46  3.000
 3JJ  H26  CAU  NAQ  112.13  3.000
 3JJ  CAT  CAU  NAQ  103.08  3.000
 3JJ  H28  CAT  CAS  112.14  3.000
 3JJ  H28  CAT  OAX  111.75  3.000
 3JJ  CAS  CAT  OAX  107.86  3.000
 3JJ  H28  CAT  CAU  110.62  3.000
 3JJ  OAX  CAT  CAU  112.21  3.000
 3JJ  CAS  CAT  CAU  101.84  3.000
 3JJ  H29  OAX  CAT  108.60  3.000
 3JJ  H31  CAS  H30  108.31  3.000
 3JJ  H31  CAS  CAR  110.39  3.000
 3JJ  H30  CAS  CAR  112.47  3.000
 3JJ  H31  CAS  CAT  108.98  3.000
 3JJ  H30  CAS  CAT  113.18  3.000
 3JJ  CAR  CAS  CAT  103.42  3.000
 3JJ  H32  CAR  CAV  110.41  3.000
 3JJ  H32  CAR  CAS  110.57  3.000
 3JJ  CAV  CAR  CAS  111.20  3.000
 3JJ  H32  CAR  NAQ  110.14  3.000
 3JJ  CAV  CAR  NAQ  111.14  3.000
 3JJ  CAS  CAR  NAQ  103.17  3.000
 3JJ  NAY  CAV  OAW  124.22  3.000
 3JJ  OAW  CAV  CAR  121.42  3.000
 3JJ  NAY  CAV  CAR  114.24  3.000
 3JJ  H33  NAY  CAZ  117.06  3.000
 3JJ  H33  NAY  CAV  118.36  3.000
 3JJ  CAZ  NAY  CAV  124.26  3.000
 3JJ  H35  CAZ  H34  106.60  3.000
 3JJ  H35  CAZ  CBA  109.62  3.000
 3JJ  H34  CAZ  CBA  109.98  3.000
 3JJ  H35  CAZ  NAY  110.14  3.000
 3JJ  H34  CAZ  NAY  107.83  3.000
 3JJ  CBA  CAZ  NAY  112.49  3.000
 3JJ  CBB  CBA  CBF  118.44  3.000
 3JJ  CBF  CBA  CAZ  121.33  3.000
 3JJ  CBB  CBA  CAZ  120.21  3.000
 3JJ  H36  CBF  CBE  119.19  3.000
 3JJ  H36  CBF  CBA  120.01  3.000
 3JJ  CBE  CBF  CBA  120.79  3.000
 3JJ  H37  CBE  CBD  119.95  3.000
 3JJ  H37  CBE  CBF  119.20  3.000
 3JJ  CBD  CBE  CBF  120.84  3.000
 3JJ  H38  CBB  CBC  119.19  3.000
 3JJ  H38  CBB  CBA  119.81  3.000
 3JJ  CBC  CBB  CBA  121.01  3.000
 3JJ  H39  CBC  CBD  120.02  3.000
 3JJ  H39  CBC  CBB  119.34  3.000
 3JJ  CBD  CBC  CBB  120.64  3.000
 3JJ  CBG  CBD  CBC  120.86  3.000
 3JJ  CBC  CBD  CBE  118.28  3.000
 3JJ  CBG  CBD  CBE  120.86  3.000
 3JJ  CBH  CBG  SBK  109.26  3.000
 3JJ  SBK  CBG  CBD  120.86  3.000
 3JJ  CBH  CBG  CBD  129.88  3.000
 3JJ  CBJ  SBK  CBG   89.48  3.000
 3JJ  H40  CBJ  NBI  124.13  3.000
 3JJ  H40  CBJ  SBK  121.06  3.000
 3JJ  NBI  CBJ  SBK  114.81  3.000
 3JJ  CBH  NBI  CBJ  111.75  3.000
 3JJ  CBL  CBH  NBI  118.88  3.000
 3JJ  CBL  CBH  CBG  126.40  3.000
 3JJ  NBI  CBH  CBG  114.70  3.000
 3JJ  H43  CBL  H42  108.25  3.000
 3JJ  H43  CBL  H41  107.35  3.000
 3JJ  H42  CBL  H41  107.59  3.000
 3JJ  H43  CBL  CBH  110.11  3.000
 3JJ  H42  CBL  CBH  111.91  3.000
 3JJ  H41  CBL  CBH  111.45  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
 3JJ  CONST_01  CBD  CBC  CBB  CBA     0.00   0.0  0
 3JJ  CONST_02  CBD  CBE  CBF  CBA     0.00   0.0  0
 3JJ  CONST_03  CBG  CBD  CBE  CBF   180.00   0.0  0
 3JJ  CONST_04  CBC  CBD  CBE  CBF     0.00   0.0  0
 3JJ  CONST_05  CBC  CBB  CBA  CBF     0.00   0.0  0
 3JJ  CONST_08  CBB  CBC  CBD  CBE     0.00   0.0  0
 3JJ  CONST_09  CBB  CBA  CBF  CBE     0.00   0.0  0
 3JJ  CONST_10  CBG  CBD  CBC  CBB   180.00   0.0  0
 3JJ  CONST_13  NBI  CBH  CBG  CBD   180.00   0.0  0
 3JJ  CONST_14  CBJ  SBK  CBG  CBD   180.00   0.0  0
 3JJ  CONST_15  CBJ  NBI  CBH  CBG     0.00   0.0  0
 3JJ  CONST_16  NBI  CBJ  SBK  CBG     0.00   0.0  0
 3JJ  CONST_17  CBH  NBI  CBJ  SBK     0.00   0.0  0
 3JJ  CONST_18  NBI  CBH  CBG  SBK     0.00   0.0  0
 3JJ  CONST_19  CBH  CBG  SBK  CBJ     0.00   0.0  0
 3JJ  CONST_20  CBC  CBB  CBA  CAZ   180.00   0.0  0
 3JJ  CONST_21  CBE  CBF  CBA  CAZ   180.00   0.0  0
 3JJ  CONST_22  CBL  CBH  CBG  CBD     0.00   0.0  0
 3JJ  CONST_23  CBL  CBH  CBG  SBK   180.00   0.0  0
 3JJ  CONST_24  CBL  CBH  NBI  CBJ   180.00   0.0  0
 3JJ  CONST_25  H39  CBC  CBB  CBA   180.00   0.0  0
 3JJ  CONST_26  H37  CBE  CBF  CBA   180.00   0.0  0
 3JJ  CONST_27  H38  CBB  CBA  CBF   180.00   0.0  0
 3JJ  CONST_28  H36  CBF  CBA  CBB   180.00   0.0  0
 3JJ  CONST_29  H40  CBJ  SBK  CBG   180.00   0.0  0
 3JJ  CONST_30  CAR  NAQ  CAO  CAI   180.00   0.0  0
 3JJ  CONST_31  CAU  NAQ  CAO  CAI     0.00   0.0  0
 3JJ  CONST_32  CAR  NAQ  CAO  OAP     0.00   0.0  0
 3JJ  CONST_33  CAU  NAQ  CAO  OAP   180.00   0.0  0
 3JJ  CONST_34  CAZ  NAY  CAV  CAR   180.00   0.0  0
 3JJ  CONST_35  H33  NAY  CAV  CAR     0.00   0.0  0
 3JJ  CONST_36  CA   N    CAA  CAD   180.00   0.0  0
 3JJ  CONST_37  CA   N    CAA  OAC     0.00   0.0  0
 3JJ  CONST_38  CAI  NAH  C    CA    180.00   0.0  0
 3JJ  CONST_39  CAI  NAH  C    O       0.00   0.0  0
 3JJ  CONST_40  CAZ  NAY  CAV  OAW     0.00   0.0  0
 3JJ  CONST_41  H4   N    CAA  CAD     0.00   0.0  0
 3JJ  CONST_42  H15  NAH  C    CA      0.00   0.0  0
 3JJ  Var_01    CAR  NAQ  CAU  CAT    17.87  30.0  1
 3JJ  Var_02    CBB  CBA  CAZ  NAY  -139.02  30.0  2
 3JJ  Var_03    H41  CBL  CBH  CBG   -97.33  30.0  2
 3JJ  Var_04    CBA  CAZ  NAY  CAV  -129.75  30.0  1
 3JJ  Var_05    H1   CAD  CAA  OAC    46.77  30.0  3
 3JJ  Var_06    H12  CG2  CB   CA     55.36  30.0  3
 3JJ  Var_07    H6   CG1  CB   CA     63.34  30.0  3
 3JJ  Var_08    H9   CBO  CB   CA     62.57  30.0  3
 3JJ  Var_09    H17  CAL  CAJ  CAI    66.32  30.0  3
 3JJ  Var_10    H20  CAM  CAJ  CAI    64.40  30.0  3
 3JJ  Var_11    H23  CAK  CAJ  CAI    58.97  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
 3JJ  chir_01  CA   C    CB   N    positiv
 3JJ  chir_02  CAI  NAH  CAJ  CAO  negativ
 3JJ  chir_03  CAT  OAX  CAS  CAU  positiv
 3JJ  chir_04  CAR  NAQ  CAV  CAS  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
 3JJ  plan-1  CBD  0.020
 3JJ  plan-1  CBG  0.020
 3JJ  plan-1  SBK  0.020
 3JJ  plan-1  CBJ  0.020
 3JJ  plan-1  NBI  0.020
 3JJ  plan-1  CBH  0.020
 3JJ  plan-1  CBL  0.020
 3JJ  plan-1  H40  0.020
 3JJ  plan-2  CAZ  0.020
 3JJ  plan-2  CBA  0.020
 3JJ  plan-2  CBF  0.020
 3JJ  plan-2  CBE  0.020
 3JJ  plan-2  CBB  0.020
 3JJ  plan-2  CBC  0.020
 3JJ  plan-2  CBD  0.020
 3JJ  plan-2  CBG  0.020
 3JJ  plan-2  H36  0.020
 3JJ  plan-2  H37  0.020
 3JJ  plan-2  H38  0.020
 3JJ  plan-2  H39  0.020
 3JJ  plan-3  CA   0.020
 3JJ  plan-3  C    0.020
 3JJ  plan-3  O    0.020
 3JJ  plan-3  NAH  0.020
 3JJ  plan-3  CAI  0.020
 3JJ  plan-3  H15  0.020
 3JJ  plan-4  CAI  0.020
 3JJ  plan-4  CAO  0.020
 3JJ  plan-4  OAP  0.020
 3JJ  plan-4  NAQ  0.020
 3JJ  plan-4  CAU  0.020
 3JJ  plan-4  CAR  0.020
 3JJ  plan-5  CAR  0.020
 3JJ  plan-5  CAV  0.020
 3JJ  plan-5  OAW  0.020
 3JJ  plan-5  NAY  0.020
 3JJ  plan-5  CAZ  0.020
 3JJ  plan-5  H33  0.020
 3JJ  plan-6  CAD  0.020
 3JJ  plan-6  CAA  0.020
 3JJ  plan-6  OAC  0.020
 3JJ  plan-6  N    0.020
 3JJ  plan-6  CA   0.020
 3JJ  plan-6  H4   0.020

