# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat May 30 10:18:26 2020
#   Inital geometry file: a 196 line input string
#   Ligand name: N-acetyl-L-leucyl-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(C)C[C@H](NC(C)=O)C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc2ccc(cc2)c3scnc3C)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
 3JH  3JH  N-acetyl-L-leucyl-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_3JH
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
 3JH  CD1  C  CH3   0  -0.652   1.4127   4.6020  -1.1529
 3JH  CG   C  CH1   0  -0.231   2.7400   4.1287  -0.5679
 3JH  CD2  C  CH3   0  -0.664   3.1103   4.9663   0.6518
 3JH  CB   C  CH2   0  -0.461   2.6514   2.6371  -0.2447
 3JH  CA   C  CH1   0  -0.211   3.9379   2.0243   0.3225
 3JH  N    N  NH1   0  -0.622   5.1144   2.3664  -0.4362
 3JH  CAA  C  C     0   0.531   5.3601   1.8512  -1.6522
 3JH  OAC  O  O     0  -0.500   4.5681   1.1089  -2.2164
 3JH  CAD  C  CH3   0  -0.775   6.6835   2.2316  -2.2654
 3JH  C    C  C     0   0.586   3.9032   0.5018   0.5454
 3JH  O    O  O     0  -0.493   4.9358  -0.1291   0.6946
 3JH  NAH  N  NH1   0  -0.652   2.6797  -0.0385   0.6493
 3JH  CAI  C  CH1   0  -0.170   2.4128  -1.4413   0.8629
 3JH  CAJ  C  CT    0  -0.078   1.9052  -1.7214   2.3092
 3JH  CAL  C  CH3   0  -0.670   1.6506  -3.2164   2.5024
 3JH  CAM  C  CH3   0  -0.643   2.9939  -1.2783   3.2896
 3JH  CAK  C  CH3   0  -0.665   0.6176  -0.9543   2.6155
 3JH  CAQ  C  C     0   0.594   1.3975  -1.8447  -0.2042
 3JH  OAR  O  O     0  -0.480   0.5079  -1.0627  -0.5197
 3JH  NAS  N  NT    0  -0.481   1.4884  -3.0518  -0.7806
 3JH  CAW  C  CH2   0  -0.300   2.5429  -4.0484  -0.6580
 3JH  CAV  C  CH1   0  -0.002   2.3977  -4.8613  -1.9411
 3JH  OAZ  O  OH1   0  -0.667   2.9802  -4.2181  -3.0499
 3JH  CAU  C  CH2   0  -0.494   0.8908  -4.8618  -2.1397
 3JH  CAT  C  CH1   0  -0.171   0.4777  -3.4385  -1.7535
 3JH  CAX  C  C     0   0.582  -0.9103  -3.3961  -1.1233
 3JH  OAY  O  O     0  -0.487  -1.1131  -3.8719  -0.0175
 3JH  NBA  N  NH1   0  -0.618  -1.8663  -2.8691  -1.9026
 3JH  CBB  C  CH2   0  -0.405  -3.2075  -2.5873  -1.4301
 3JH  CBC  C  CR6   0   0.121  -3.2907  -1.2071  -0.8287
 3JH  CBH  C  CR16  0  -0.288  -3.7711  -0.1343  -1.5718
 3JH  CBG  C  CR16  0  -0.299  -3.7584   1.1523  -1.0552
 3JH  CBD  C  CR16  0  -0.249  -2.8191  -0.9665   0.4587
 3JH  CBE  C  CR16  0  -0.290  -2.8108   0.3139   0.9826
 3JH  CBF  C  CR6   0   0.086  -3.2649   1.3970   0.2267
 3JH  CBI  C  CR5   0  -0.309  -3.2177   2.7554   0.7681
 3JH  SBM  S  S2    0   0.223  -4.5367   3.8493   0.5600
 3JH  CBL  C  CR15  0  -0.224  -3.6598   5.0452   1.4161
 3JH  NBK  N  N     0  -0.372  -2.4916   4.6729   1.8244
 3JH  CBJ  C  CR5   0   0.336  -2.2191   3.3803   1.4680
 3JH  CBN  C  CH3   0  -0.769  -0.8973   2.7928   1.8345
 3JH  H1   H  HCH3  0   0.231   1.4706   5.6450  -1.4675
 3JH  H2   H  HCH3  0   0.228   1.1205   4.0082  -2.0209
 3JH  H3   H  HCH3  0   0.211   0.6095   4.5266  -0.4157
 3JH  H4   H  HCH1  0   0.228   3.5112   4.2697  -1.3316
 3JH  H5   H  HCH3  0   0.227   4.0877   4.7057   1.0610
 3JH  H6   H  HCH3  0   0.233   3.1400   6.0271   0.3984
 3JH  H7   H  HCH3  0   0.215   2.3728   4.8393   1.4490
 3JH  H8   H  HCH2  0   0.218   1.8544   2.5081   0.4973
 3JH  H9   H  HCH2  0   0.250   2.3459   2.0976  -1.1440
 3JH  H10  H  HCH1  0   0.301   4.0977   2.4411   1.3214
 3JH  H11  H  HNH1  0   0.403   5.8194   2.9277   0.0094
 3JH  H12  H  HCH3  0   0.250   7.1862   3.0440  -1.7436
 3JH  H13  H  HCH3  0   0.268   7.3427   1.3627  -2.2545
 3JH  H14  H  HCH3  0   0.263   6.5398   2.5190  -3.3057
 3JH  H15  H  HNH1  0   0.400   1.8762   0.5158   0.4038
 3JH  H16  H  HCH1  0   0.269   3.3520  -1.9801   0.7318
 3JH  H17  H  HCH3  0   0.226   2.5548  -3.8074   2.3432
 3JH  H18  H  HCH3  0   0.237   1.3234  -3.3993   3.5275
 3JH  H19  H  HCH3  0   0.244   0.8686  -3.5946   1.8418
 3JH  H20  H  HCH3  0   0.229   3.1499  -0.1992   3.2627
 3JH  H21  H  HCH3  0   0.231   2.7046  -1.5423   4.3086
 3JH  H22  H  HCH3  0   0.227   3.9481  -1.7644   3.0783
 3JH  H23  H  HCH3  0   0.249  -0.2267  -1.3110   2.0268
 3JH  H24  H  HCH3  0   0.229   0.3604  -1.0798   3.6692
 3JH  H25  H  HCH3  0   0.220   0.7249   0.1168   2.4346
 3JH  H26  H  HCH2  0   0.265   3.5302  -3.5948  -0.5686
 3JH  H27  H  HCH2  0   0.252   2.3865  -4.6938   0.2087
 3JH  H28  H  HCH1  0   0.247   2.7945  -5.8733  -1.8045
 3JH  H29  H  HOH1  0   0.454   3.9320  -4.1748  -2.9151
 3JH  H30  H  HCH2  0   0.274   0.5948  -5.1189  -3.1557
 3JH  H31  H  HCH2  0   0.263   0.4414  -5.5884  -1.4604
 3JH  H32  H  HCH1  0   0.277   0.5222  -2.7762  -2.6236
 3JH  H33  H  HNH1  0   0.399  -1.5770  -2.3906  -2.7410
 3JH  H34  H  HCH2  0   0.272  -3.8921  -2.6780  -2.2733
 3JH  H35  H  HCH2  0   0.268  -3.4857  -3.3464  -0.7005
 3JH  H36  H  HCR6  0   0.255  -4.1486  -0.3005  -2.5740
 3JH  H37  H  HCR6  0   0.254  -4.1155   1.9732  -1.6657
 3JH  H38  H  HCR6  0   0.249  -2.4513  -1.7900   1.0568
 3JH  H39  H  HCR6  0   0.255  -2.4611   0.4715   1.9947
 3JH  H40  H  HCR5  0   0.301  -4.0762   6.0285   1.5859
 3JH  H41  H  HCH3  0   0.261  -0.9056   2.3831   2.8466
 3JH  H42  H  HCH3  0   0.245  -0.6141   1.9876   1.1577
 3JH  H43  H  HCH3  0   0.255  -0.1249   3.5605   1.8032

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
 3JH  NBK  CBL  aromatic  1.292  0.020  1.292
 3JH  NBK  CBJ  aromatic  1.368  0.020  1.368
 3JH  CBL  SBM  aromatic  1.712  0.020  1.712
 3JH  CBN  CBJ  single    1.492  0.020  1.492
 3JH  CBJ  CBI  aromatic  1.370  0.020  1.370
 3JH  SBM  CBI  aromatic  1.726  0.020  1.726
 3JH  CBI  CBF  single    1.463  0.020  1.463
 3JH  CBF  CBE  aromatic  1.397  0.020  1.397
 3JH  CBF  CBG  aromatic  1.395  0.020  1.395
 3JH  CBE  CBD  aromatic  1.383  0.020  1.383
 3JH  CBG  CBH  aromatic  1.386  0.020  1.386
 3JH  CBD  CBC  aromatic  1.392  0.020  1.392
 3JH  CBH  CBC  aromatic  1.391  0.020  1.391
 3JH  CBC  CBB  single    1.508  0.020  1.508
 3JH  CBB  NBA  single    1.450  0.020  1.450
 3JH  NBA  CAX  single    1.341  0.020  1.341
 3JH  CAX  OAY  double    1.221  0.020  1.221
 3JH  CAX  CAT  single    1.525  0.020  1.525
 3JH  CAU  CAT  single    1.532  0.020  1.532
 3JH  CAU  CAV  single    1.520  0.020  1.520
 3JH  CAT  NAS  single    1.455  0.020  1.455
 3JH  CAV  OAZ  single    1.408  0.020  1.408
 3JH  CAV  CAW  single    1.526  0.020  1.526
 3JH  NAS  CAW  single    1.456  0.020  1.456
 3JH  NAS  CAQ  single    1.341  0.020  1.341
 3JH  OAR  CAQ  double    1.226  0.020  1.226
 3JH  CAQ  CAI  single    1.527  0.020  1.527
 3JH  CAM  CAJ  single    1.531  0.020  1.531
 3JH  CAI  CAJ  single    1.558  0.020  1.558
 3JH  CAI  NAH  single    1.444  0.020  1.444
 3JH  CAJ  CAK  single    1.530  0.020  1.530
 3JH  CAJ  CAL  single    1.529  0.020  1.529
 3JH  NAH  C    single    1.342  0.020  1.342
 3JH  O    C    double    1.219  0.020  1.219
 3JH  C    CA   single    1.539  0.020  1.539
 3JH  CB   CA   single    1.534  0.020  1.534
 3JH  CB   CG   single    1.529  0.020  1.529
 3JH  CA   N    single    1.441  0.020  1.441
 3JH  CD2  CG   single    1.525  0.020  1.525
 3JH  CG   CD1  single    1.526  0.020  1.526
 3JH  N    CAA  single    1.343  0.020  1.343
 3JH  CAD  CAA  single    1.507  0.020  1.507
 3JH  CAA  OAC  double    1.223  0.020  1.223
 3JH  CD1  H1   single    0.970  0.020  1.090
 3JH  CD1  H2   single    0.970  0.020  1.090
 3JH  CD1  H3   single    0.970  0.020  1.090
 3JH  CG   H4   single    0.970  0.020  1.090
 3JH  CD2  H5   single    0.970  0.020  1.090
 3JH  CD2  H6   single    0.970  0.020  1.090
 3JH  CD2  H7   single    0.970  0.020  1.090
 3JH  CB   H8   single    0.970  0.020  1.090
 3JH  CB   H9   single    0.970  0.020  1.090
 3JH  CA   H10  single    0.970  0.020  1.090
 3JH  N    H11  single    0.860  0.020  1.020
 3JH  CAD  H12  single    0.970  0.020  1.090
 3JH  CAD  H13  single    0.970  0.020  1.090
 3JH  CAD  H14  single    0.970  0.020  1.090
 3JH  NAH  H15  single    0.860  0.020  1.020
 3JH  CAI  H16  single    0.970  0.020  1.090
 3JH  CAL  H17  single    0.970  0.020  1.090
 3JH  CAL  H18  single    0.970  0.020  1.090
 3JH  CAL  H19  single    0.970  0.020  1.090
 3JH  CAM  H20  single    0.970  0.020  1.090
 3JH  CAM  H21  single    0.970  0.020  1.090
 3JH  CAM  H22  single    0.970  0.020  1.090
 3JH  CAK  H23  single    0.970  0.020  1.090
 3JH  CAK  H24  single    0.970  0.020  1.090
 3JH  CAK  H25  single    0.970  0.020  1.090
 3JH  CAW  H26  single    0.970  0.020  1.090
 3JH  CAW  H27  single    0.970  0.020  1.090
 3JH  CAV  H28  single    0.970  0.020  1.090
 3JH  OAZ  H29  single    0.850  0.020  0.980
 3JH  CAU  H30  single    0.970  0.020  1.090
 3JH  CAU  H31  single    0.970  0.020  1.090
 3JH  CAT  H32  single    0.970  0.020  1.090
 3JH  NBA  H33  single    0.860  0.020  1.020
 3JH  CBB  H34  single    0.970  0.020  1.090
 3JH  CBB  H35  single    0.970  0.020  1.090
 3JH  CBH  H36  single    0.930  0.020  1.080
 3JH  CBG  H37  single    0.930  0.020  1.080
 3JH  CBD  H38  single    0.930  0.020  1.080
 3JH  CBE  H39  single    0.930  0.020  1.080
 3JH  CBL  H40  single    0.930  0.020  1.080
 3JH  CBN  H41  single    0.970  0.020  1.090
 3JH  CBN  H42  single    0.970  0.020  1.090
 3JH  CBN  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
 3JH  H3   CD1  H2   107.58  3.000
 3JH  H3   CD1  H1   107.43  3.000
 3JH  H2   CD1  H1   107.76  3.000
 3JH  H3   CD1  CG   111.06  3.000
 3JH  H2   CD1  CG   111.65  3.000
 3JH  H1   CD1  CG   111.16  3.000
 3JH  H4   CG   CB   108.30  3.000
 3JH  H4   CG   CD2  108.43  3.000
 3JH  CB   CG   CD2  112.38  3.000
 3JH  H4   CG   CD1  107.79  3.000
 3JH  CD2  CG   CD1  110.33  3.000
 3JH  CB   CG   CD1  109.47  3.000
 3JH  H7   CD2  H6   107.49  3.000
 3JH  H7   CD2  H5   107.64  3.000
 3JH  H6   CD2  H5   107.15  3.000
 3JH  H7   CD2  CG   110.83  3.000
 3JH  H6   CD2  CG   110.78  3.000
 3JH  H5   CD2  CG   112.72  3.000
 3JH  H9   CB   H8   107.19  3.000
 3JH  H9   CB   CA   109.99  3.000
 3JH  H8   CB   CA   108.21  3.000
 3JH  H9   CB   CG   108.91  3.000
 3JH  H8   CB   CG   107.45  3.000
 3JH  CA   CB   CG   114.80  3.000
 3JH  H10  CA   C    104.35  3.000
 3JH  H10  CA   N    105.72  3.000
 3JH  C    CA   N    109.24  3.000
 3JH  H10  CA   CB   107.94  3.000
 3JH  N    CA   CB   113.28  3.000
 3JH  C    CA   CB   115.46  3.000
 3JH  H11  N    CAA  119.15  3.000
 3JH  H11  N    CA   118.15  3.000
 3JH  CAA  N    CA   122.33  3.000
 3JH  CAD  CAA  OAC  122.27  3.000
 3JH  OAC  CAA  N    122.12  3.000
 3JH  CAD  CAA  N    115.60  3.000
 3JH  H14  CAD  H13  107.43  3.000
 3JH  H14  CAD  H12  108.78  3.000
 3JH  H13  CAD  H12  108.10  3.000
 3JH  H14  CAD  CAA  109.84  3.000
 3JH  H13  CAD  CAA  109.00  3.000
 3JH  H12  CAD  CAA  113.51  3.000
 3JH  NAH  C    O    123.68  3.000
 3JH  O    C    CA   120.70  3.000
 3JH  NAH  C    CA   115.48  3.000
 3JH  H15  NAH  CAI  115.06  3.000
 3JH  H15  NAH  C    119.17  3.000
 3JH  CAI  NAH  C    124.84  3.000
 3JH  H16  CAI  CAQ  110.98  3.000
 3JH  H16  CAI  CAJ  107.66  3.000
 3JH  CAQ  CAI  CAJ  112.62  3.000
 3JH  H16  CAI  NAH  107.63  3.000
 3JH  CAJ  CAI  NAH  111.85  3.000
 3JH  CAQ  CAI  NAH  106.03  3.000
 3JH  CAK  CAJ  CAM  108.98  3.000
 3JH  CAK  CAJ  CAL  108.96  3.000
 3JH  CAM  CAJ  CAL  108.70  3.000
 3JH  CAL  CAJ  CAI  110.32  3.000
 3JH  CAK  CAJ  CAI  111.71  3.000
 3JH  CAM  CAJ  CAI  108.11  3.000
 3JH  H19  CAL  H18  107.20  3.000
 3JH  H19  CAL  H17  108.51  3.000
 3JH  H18  CAL  H17  107.13  3.000
 3JH  H19  CAL  CAJ  112.44  3.000
 3JH  H18  CAL  CAJ  109.42  3.000
 3JH  H17  CAL  CAJ  111.90  3.000
 3JH  H22  CAM  H21  107.74  3.000
 3JH  H22  CAM  H20  108.11  3.000
 3JH  H21  CAM  H20  107.48  3.000
 3JH  H22  CAM  CAJ  111.65  3.000
 3JH  H21  CAM  CAJ  109.84  3.000
 3JH  H20  CAM  CAJ  111.86  3.000
 3JH  H25  CAK  H24  107.21  3.000
 3JH  H25  CAK  H23  107.93  3.000
 3JH  H24  CAK  H23  107.53  3.000
 3JH  H25  CAK  CAJ  112.10  3.000
 3JH  H24  CAK  CAJ  109.51  3.000
 3JH  H23  CAK  CAJ  112.33  3.000
 3JH  NAS  CAQ  OAR  120.86  3.000
 3JH  OAR  CAQ  CAI  119.60  3.000
 3JH  NAS  CAQ  CAI  119.55  3.000
 3JH  CAT  NAS  CAW  112.18  3.000
 3JH  CAW  NAS  CAQ  128.98  3.000
 3JH  CAT  NAS  CAQ  118.66  3.000
 3JH  H27  CAW  H26  108.09  3.000
 3JH  H27  CAW  CAV  109.81  3.000
 3JH  H26  CAW  CAV  112.14  3.000
 3JH  H27  CAW  NAS  111.57  3.000
 3JH  H26  CAW  NAS  112.21  3.000
 3JH  CAV  CAW  NAS  103.00  3.000
 3JH  H28  CAV  CAU  112.02  3.000
 3JH  H28  CAV  OAZ  111.74  3.000
 3JH  CAU  CAV  OAZ  107.90  3.000
 3JH  H28  CAV  CAW  110.66  3.000
 3JH  OAZ  CAV  CAW  112.30  3.000
 3JH  CAU  CAV  CAW  101.80  3.000
 3JH  H29  OAZ  CAV  108.63  3.000
 3JH  H31  CAU  H30  108.16  3.000
 3JH  H31  CAU  CAT  110.52  3.000
 3JH  H30  CAU  CAT  112.41  3.000
 3JH  H31  CAU  CAV  109.09  3.000
 3JH  H30  CAU  CAV  113.05  3.000
 3JH  CAT  CAU  CAV  103.54  3.000
 3JH  H32  CAT  CAX  110.41  3.000
 3JH  H32  CAT  CAU  110.55  3.000
 3JH  CAX  CAT  CAU  112.06  3.000
 3JH  H32  CAT  NAS  110.03  3.000
 3JH  CAU  CAT  NAS  103.19  3.000
 3JH  CAX  CAT  NAS  110.39  3.000
 3JH  NBA  CAX  OAY  124.13  3.000
 3JH  OAY  CAX  CAT  120.98  3.000
 3JH  NBA  CAX  CAT  114.80  3.000
 3JH  H33  NBA  CBB  116.39  3.000
 3JH  H33  NBA  CAX  117.73  3.000
 3JH  CBB  NBA  CAX  123.12  3.000
 3JH  H35  CBB  H34  107.45  3.000
 3JH  H35  CBB  CBC  110.90  3.000
 3JH  H34  CBB  CBC  110.49  3.000
 3JH  H35  CBB  NBA  108.62  3.000
 3JH  H34  CBB  NBA  108.23  3.000
 3JH  CBC  CBB  NBA  111.04  3.000
 3JH  CBD  CBC  CBH  118.55  3.000
 3JH  CBH  CBC  CBB  120.80  3.000
 3JH  CBD  CBC  CBB  120.56  3.000
 3JH  H36  CBH  CBG  119.35  3.000
 3JH  H36  CBH  CBC  119.75  3.000
 3JH  CBG  CBH  CBC  120.90  3.000
 3JH  H37  CBG  CBF  120.09  3.000
 3JH  H37  CBG  CBH  119.35  3.000
 3JH  CBF  CBG  CBH  120.55  3.000
 3JH  H38  CBD  CBE  119.53  3.000
 3JH  H38  CBD  CBC  119.65  3.000
 3JH  CBE  CBD  CBC  120.81  3.000
 3JH  H39  CBE  CBF  119.88  3.000
 3JH  H39  CBE  CBD  119.39  3.000
 3JH  CBF  CBE  CBD  120.72  3.000
 3JH  CBI  CBF  CBE  120.61  3.000
 3JH  CBE  CBF  CBG  118.44  3.000
 3JH  CBI  CBF  CBG  120.94  3.000
 3JH  CBJ  CBI  SBM  109.23  3.000
 3JH  SBM  CBI  CBF  121.27  3.000
 3JH  CBJ  CBI  CBF  129.49  3.000
 3JH  CBL  SBM  CBI   89.48  3.000
 3JH  H40  CBL  NBK  124.09  3.000
 3JH  H40  CBL  SBM  121.09  3.000
 3JH  NBK  CBL  SBM  114.82  3.000
 3JH  CBJ  NBK  CBL  111.70  3.000
 3JH  CBN  CBJ  NBK  118.97  3.000
 3JH  CBN  CBJ  CBI  126.26  3.000
 3JH  NBK  CBJ  CBI  114.76  3.000
 3JH  H43  CBN  H42  108.59  3.000
 3JH  H43  CBN  H41  107.24  3.000
 3JH  H42  CBN  H41  107.49  3.000
 3JH  H43  CBN  CBJ  110.09  3.000
 3JH  H42  CBN  CBJ  111.63  3.000
 3JH  H41  CBN  CBJ  111.63  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
 3JH  CONST_01  CBF  CBE  CBD  CBC     0.00   0.0  0
 3JH  CONST_02  CBF  CBG  CBH  CBC     0.00   0.0  0
 3JH  CONST_03  CBI  CBF  CBG  CBH   180.00   0.0  0
 3JH  CONST_04  CBE  CBF  CBG  CBH     0.00   0.0  0
 3JH  CONST_05  CBE  CBD  CBC  CBH     0.00   0.0  0
 3JH  CONST_08  CBD  CBE  CBF  CBG     0.00   0.0  0
 3JH  CONST_09  CBD  CBC  CBH  CBG     0.00   0.0  0
 3JH  CONST_10  CBI  CBF  CBE  CBD   180.00   0.0  0
 3JH  CONST_13  NBK  CBJ  CBI  CBF   180.00   0.0  0
 3JH  CONST_14  CBL  SBM  CBI  CBF   180.00   0.0  0
 3JH  CONST_15  CBL  NBK  CBJ  CBI     0.00   0.0  0
 3JH  CONST_16  NBK  CBL  SBM  CBI     0.00   0.0  0
 3JH  CONST_17  CBJ  NBK  CBL  SBM     0.00   0.0  0
 3JH  CONST_18  NBK  CBJ  CBI  SBM     0.00   0.0  0
 3JH  CONST_19  CBJ  CBI  SBM  CBL     0.00   0.0  0
 3JH  CONST_20  CBE  CBD  CBC  CBB   180.00   0.0  0
 3JH  CONST_21  CBG  CBH  CBC  CBB   180.00   0.0  0
 3JH  CONST_22  CBN  CBJ  CBI  CBF     0.00   0.0  0
 3JH  CONST_23  CBN  CBJ  CBI  SBM   180.00   0.0  0
 3JH  CONST_24  CBN  CBJ  NBK  CBL   180.00   0.0  0
 3JH  CONST_25  H39  CBE  CBD  CBC   180.00   0.0  0
 3JH  CONST_26  H37  CBG  CBH  CBC   180.00   0.0  0
 3JH  CONST_27  H38  CBD  CBC  CBH   180.00   0.0  0
 3JH  CONST_28  H36  CBH  CBC  CBD   180.00   0.0  0
 3JH  CONST_29  H40  CBL  SBM  CBI   180.00   0.0  0
 3JH  CONST_30  CAT  NAS  CAQ  CAI   180.00   0.0  0
 3JH  CONST_31  CAW  NAS  CAQ  CAI     0.00   0.0  0
 3JH  CONST_32  CAT  NAS  CAQ  OAR     0.00   0.0  0
 3JH  CONST_33  CAW  NAS  CAQ  OAR   180.00   0.0  0
 3JH  CONST_34  CBB  NBA  CAX  CAT   180.00   0.0  0
 3JH  CONST_35  H33  NBA  CAX  CAT     0.00   0.0  0
 3JH  CONST_36  CAI  NAH  C    CA    180.00   0.0  0
 3JH  CONST_37  CAD  CAA  N    CA    180.00   0.0  0
 3JH  CONST_38  OAC  CAA  N    CA      0.00   0.0  0
 3JH  CONST_39  CAI  NAH  C    O       0.00   0.0  0
 3JH  CONST_40  CBB  NBA  CAX  OAY     0.00   0.0  0
 3JH  CONST_41  H15  NAH  C    CA      0.00   0.0  0
 3JH  CONST_42  H11  N    CAA  OAC   180.00   0.0  0
 3JH  Var_01    CAT  NAS  CAW  CAV    18.69  30.0  1
 3JH  Var_02    CBD  CBC  CBB  NBA   -78.45  30.0  2
 3JH  Var_03    H41  CBN  CBJ  CBI   -96.03  30.0  2
 3JH  Var_04    CBC  CBB  NBA  CAX    87.88  30.0  2
 3JH  Var_05    CA   CB   CG   CD1   178.62  30.0  2
 3JH  Var_06    H5   CD2  CG   CD1  -176.05  30.0  3
 3JH  Var_07    H1   CD1  CG   CD2    60.34  30.0  3
 3JH  Var_08    H12  CAD  CAA  N     -12.32  30.0  3
 3JH  Var_09    H20  CAM  CAJ  CAI    65.69  30.0  3
 3JH  Var_10    H23  CAK  CAJ  CAI    67.36  30.0  3
 3JH  Var_11    H17  CAL  CAJ  CAI    59.82  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
 3JH  chir_01  CA   C    CB   N    positiv
 3JH  chir_02  CAI  NAH  CAJ  CAQ  negativ
 3JH  chir_03  CAV  OAZ  CAU  CAW  positiv
 3JH  chir_04  CAT  NAS  CAU  CAX  negativ

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
 3JH  plan-1  CBF  0.020
 3JH  plan-1  CBI  0.020
 3JH  plan-1  SBM  0.020
 3JH  plan-1  CBL  0.020
 3JH  plan-1  NBK  0.020
 3JH  plan-1  CBJ  0.020
 3JH  plan-1  CBN  0.020
 3JH  plan-1  H40  0.020
 3JH  plan-2  CBB  0.020
 3JH  plan-2  CBC  0.020
 3JH  plan-2  CBH  0.020
 3JH  plan-2  CBG  0.020
 3JH  plan-2  CBD  0.020
 3JH  plan-2  CBE  0.020
 3JH  plan-2  CBF  0.020
 3JH  plan-2  CBI  0.020
 3JH  plan-2  H36  0.020
 3JH  plan-2  H37  0.020
 3JH  plan-2  H38  0.020
 3JH  plan-2  H39  0.020
 3JH  plan-3  CA   0.020
 3JH  plan-3  C    0.020
 3JH  plan-3  O    0.020
 3JH  plan-3  NAH  0.020
 3JH  plan-3  CAI  0.020
 3JH  plan-3  H15  0.020
 3JH  plan-4  CAI  0.020
 3JH  plan-4  CAQ  0.020
 3JH  plan-4  OAR  0.020
 3JH  plan-4  NAS  0.020
 3JH  plan-4  CAW  0.020
 3JH  plan-4  CAT  0.020
 3JH  plan-5  CAT  0.020
 3JH  plan-5  CAX  0.020
 3JH  plan-5  OAY  0.020
 3JH  plan-5  NBA  0.020
 3JH  plan-5  CBB  0.020
 3JH  plan-5  H33  0.020
 3JH  plan-6  CA   0.020
 3JH  plan-6  N    0.020
 3JH  plan-6  CAA  0.020
 3JH  plan-6  OAC  0.020
 3JH  plan-6  CAD  0.020
 3JH  plan-6  H11  0.020

