# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 15 16:48:59 2020
#   Inital geometry file: a 277 line input string
#   Ligand name: (2~{S},4~{R})-4-[[2-[(1~{R},3~{R})-1-acetyloxy-3-[hexyl-[(2~{S},3~{S})-3-methyl-2-[[(2~{R})-1-methylpiperidin-2-yl]carbonylamino]pentanoyl]amino]-4-methyl-pentyl]-1,3-thiazol-4-yl]carbonylamino]-5-(4-fluorophenyl)-2-methyl-pentanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCN([C@H](C[C@@H](OC(C)=O)c1scc(n1)C(=O)N[C@H](C[C@H](C)C(O)=O)Cc2ccc(F)cc2)C(C)C)C(=O)[C@@H](NC(=O)[C@H]3CCCCN3C)[C@@H](C)CC
#
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
 7LG  7LG  '(2~{S},4~{R})-4-[[2-[(1~{R},3~{R})-1-acetyloxy-3-[hexyl-[(2~{S},3~{S})-3-methyl-2-[[(2~{R})-1-methylpiperidin-2-yl]carbonylamino]pentanoyl]amino]-4-methyl-pentyl]-1,3-thiazol-4-yl]carbonylamino]-5-(4-fluorophenyl)-2-methyl-pentanoic acid'  ligand  122  57  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_7LG
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
 7LG  CBI  C  CH3    0  -0.534   -6.6996  -1.6966  -3.0994
 7LG  NBE  N  NT     0  -0.413   -7.6210  -2.0291  -2.0316
 7LG  CBD  C  CH2    0  -0.280   -8.2393  -3.3205  -2.2931
 7LG  CBC  C  CH2    0  -0.437   -9.2574  -3.6941  -1.2304
 7LG  CBH  C  CH2    0  -0.445   -8.6088  -3.6948   0.1452
 7LG  CBG  C  CH2    0  -0.434   -7.9404  -2.3515   0.3922
 7LG  CBF  C  CH1    0  -0.165   -6.9667  -2.0034  -0.7357
 7LG  CBJ  C  C      0   0.532   -6.4067  -0.6108  -0.4646
 7LG  OBK  O  O      0  -0.488   -7.1150   0.3840  -0.4891
 7LG  N    N  NH1    0  -0.622   -5.0993  -0.5919  -0.1569
 7LG  CA   C  CH1    0  -0.235   -4.3578   0.6040   0.1463
 7LG  CB   C  CH1    0  -0.229   -3.8944   0.6213   1.6186
 7LG  CG2  C  CH3    0  -0.662   -5.1018   0.6692   2.5470
 7LG  CG1  C  CH2    0  -0.449   -2.9493  -0.5331   1.9575
 7LG  CD1  C  CH3    0  -0.659   -2.2397  -0.3536   3.2938
 7LG  C    C  C      0   0.589   -3.1922   0.7088  -0.8525
 7LG  O    O  O      0  -0.480   -2.8217  -0.3050  -1.4271
 7LG  NAA  N  NT     0  -0.486   -2.6199   1.9207  -1.0757
 7LG  CAL  C  CH2    0  -0.329   -2.9710   3.1244  -0.3313
 7LG  CAM  C  CH2    0  -0.464   -2.0284   3.4992   0.8188
 7LG  CAN  C  CH2    0  -0.421   -2.7223   4.3600   1.8668
 7LG  CAO  C  CH2    0  -0.406   -1.8189   4.6815   3.0492
 7LG  CAP  C  CH2    0  -0.420   -2.5080   5.5188   4.1194
 7LG  CAQ  C  CH3    0  -0.663   -1.6060   5.8062   5.3113
 7LG  CAB  C  CH1    0  -0.075   -1.6267   2.0244  -2.1552
 7LG  CAJ  C  CH1    0  -0.259   -2.0104   3.0999  -3.1884
 7LG  CAS  C  CH3    0  -0.662   -1.0521   3.0695  -4.3790
 7LG  CAR  C  CH3    0  -0.656   -3.4410   2.8907  -3.6781
 7LG  CAC  C  CH2    0  -0.475   -0.2072   2.2115  -1.6100
 7LG  CAD  C  CH1    0  -0.025    0.2173   1.1096  -0.6472
 7LG  OAK  O  O2     0  -0.449    0.3315  -0.0804  -1.4065
 7LG  CCC  C  C      0   0.582    0.3394  -1.2467  -0.7555
 7LG  OCE  O  O      0  -0.433    0.2897  -1.3318   0.4439
 7LG  CCD  C  CH3    0  -0.773    0.4098  -2.3960  -1.7120
 7LG  CAE  C  CR5    0   0.047    1.5383   1.4113   0.0008
 7LG  NAI  N  N      0  -0.400    2.6512   0.8545  -0.3249
 7LG  SAF  S  S2     0   0.265    1.6771   2.5676   1.2814
 7LG  CAG  C  CR15   0  -0.514    3.3547   2.2530   1.3620
 7LG  CAH  C  CR5    0   0.232    3.6868   1.3130   0.4394
 7LG  CAT  C  C      0   0.517    5.0429   0.7203   0.3044
 7LG  OBL  O  O      0  -0.476    5.9562   1.0663   1.0389
 7LG  NBM  N  NH1    0  -0.641    5.1397  -0.2053  -0.6650
 7LG  CBN  C  CH1    0  -0.075    6.1896  -1.2029  -0.7306
 7LG  CBP  C  CH2    0  -0.414    6.6119  -1.3963  -2.1860
 7LG  CBR  C  CH1    0  -0.393    7.6960  -2.4519  -2.4199
 7LG  CBS  C  CH3    0  -0.654    8.9646  -2.1529  -1.6351
 7LG  CBT  C  C      0   0.430    7.9439  -2.6221  -3.9392
 7LG  OCB  O  O      0  -0.621    6.9282  -2.7899  -4.6472
 7LG  OCA  O  OC    -1  -0.600    9.1221  -2.5982  -4.3447
 7LG  CBO  C  CH2    0  -0.534    5.6917  -2.5159  -0.0913
 7LG  CBQ  C  CR6    0   0.143    5.0763  -2.2945   1.2596
 7LG  CBU  C  CR16   0  -0.278    5.8652  -2.2470   2.4055
 7LG  CBV  C  CR16   0  -0.400    5.3172  -1.9645   3.6485
 7LG  CBW  C  CR6    0   0.510    3.9599  -1.7194   3.7308
 7LG  FBZ  F  F      0  -0.321    3.4214  -1.4351   4.9311
 7LG  CBX  C  CR16   0  -0.394    3.1400  -1.7599   2.6214
 7LG  CBY  C  CR16   0  -0.291    3.7112  -2.0544   1.3919
 7LG  H1   H  HCH3   0   0.240   -7.2194  -1.7385  -4.0571
 7LG  H2   H  HCH3   0   0.238   -6.3132  -0.6825  -2.9902
 7LG  H3   H  HCH3   0   0.197   -5.8386  -2.3809  -3.1536
 7LG  H5   H  HCH2   0   0.237   -8.7229  -3.2708  -3.2718
 7LG  H6   H  HCH2   0   0.187   -7.4781  -4.1197  -2.3604
 7LG  H7   H  HCH2   0   0.218  -10.0837  -2.9771  -1.2497
 7LG  H8   H  HCH2   0   0.234   -9.6771  -4.6744  -1.4658
 7LG  H9   H  HCH2   0   0.237   -9.3465  -3.8959   0.9248
 7LG  H10  H  HCH2   0   0.216   -7.8623  -4.4942   0.2010
 7LG  H11  H  HCH2   0   0.229   -8.7004  -1.5685   0.4597
 7LG  H12  H  HCH2   0   0.240   -7.3961  -2.3581   1.3400
 7LG  H13  H  HCH1   0   0.213   -6.1382  -2.7384  -0.7079
 7LG  H14  H  HNH1   0   0.398   -4.5746  -1.4449  -0.2644
 7LG  H15  H  HCH1   0   0.283   -5.0483   1.4361  -0.0001
 7LG  H16  H  HCH1   0   0.234   -3.3381   1.5490   1.7642
 7LG  H17  H  HCH3   0   0.224   -5.7066  -0.2355   2.4633
 7LG  H18  H  HCH3   0   0.241   -4.7908   0.7624   3.5872
 7LG  H19  H  HCH3   0   0.232   -5.7439   1.5226   2.3234
 7LG  H20  H  HCH2   0   0.224   -3.5065  -1.4751   1.9630
 7LG  H21  H  HCH2   0   0.244   -2.1843  -0.6354   1.1850
 7LG  H22  H  HCH3   0   0.235   -1.5077  -1.1460   3.4507
 7LG  H23  H  HCH3   0   0.208   -1.7011   0.5966   3.3266
 7LG  H24  H  HCH3   0   0.224   -2.9282  -0.3703   4.1387
 7LG  H25  H  HCH2   0   0.277   -3.0324   3.9623  -1.0257
 7LG  H26  H  HCH2   0   0.262   -3.9826   3.0199   0.0581
 7LG  H27  H  HCH2   0   0.207   -1.6409   2.5969   1.3033
 7LG  H28  H  HCH2   0   0.249   -1.1566   4.0401   0.4442
 7LG  H29  H  HCH2   0   0.229   -3.0762   5.2881   1.4062
 7LG  H30  H  HCH2   0   0.215   -3.6180   3.8385   2.2248
 7LG  H31  H  HCH2   0   0.207   -1.4624   3.7455   3.4954
 7LG  H32  H  HCH2   0   0.214   -0.9236   5.2061   2.6980
 7LG  H33  H  HCH2   0   0.213   -2.8469   6.4610   3.6779
 7LG  H34  H  HCH2   0   0.212   -3.4107   4.9994   4.4552
 7LG  H35  H  HCH3   0   0.227   -2.1177   6.3999   6.0695
 7LG  H36  H  HCH3   0   0.216   -1.2721   4.8805   5.7842
 7LG  H37  H  HCH3   0   0.217   -0.7146   6.3582   5.0066
 7LG  H38  H  HCH1   0   0.271   -1.6580   1.0707  -2.6821
 7LG  H39  H  HCH1   0   0.229   -1.9356   4.0947  -2.7338
 7LG  H40  H  HCH3   0   0.221   -0.9963   2.0688  -4.8143
 7LG  H41  H  HCH3   0   0.237   -1.4013   3.7470  -5.1591
 7LG  H42  H  HCH3   0   0.235   -0.0406   3.3778  -4.1170
 7LG  H43  H  HCH3   0   0.235   -4.1809   2.9988  -2.8850
 7LG  H44  H  HCH3   0   0.234   -3.6875   3.6172  -4.4533
 7LG  H45  H  HCH3   0   0.220   -3.5609   1.8937  -4.1087
 7LG  H46  H  HCH2   0   0.283    0.5054   2.2254  -2.4359
 7LG  H47  H  HCH2   0   0.252   -0.1131   3.1813  -1.1187
 7LG  H48  H  HCH1   0   0.263   -0.5335   0.9823   0.1392
 7LG  H49  H  HCH3   0   0.265    0.4993  -3.3345  -1.1726
 7LG  H50  H  HCH3   0   0.278   -0.4939  -2.4220  -2.3224
 7LG  H51  H  HCH3   0   0.271    1.2562  -2.2857  -2.3897
 7LG  H52  H  HCR5   0   0.317    3.9909   2.7502   2.0765
 7LG  H53  H  HNH1   0   0.391    4.2904  -0.4041  -1.1762
 7LG  H54  H  HCH1   0   0.251    7.0269  -0.8223  -0.1437
 7LG  H55  H  HCH2   0   0.222    5.7286  -1.6677  -2.7704
 7LG  H56  H  HCH2   0   0.227    6.9596  -0.4299  -2.5671
 7LG  H57  H  HCH1   0   0.226    7.3024  -3.4182  -2.0767
 7LG  H58  H  HCH3   0   0.210    9.3858  -1.1849  -1.9146
 7LG  H59  H  HCH3   0   0.208    8.7778  -2.1290  -0.5590
 7LG  H60  H  HCH3   0   0.223    9.7279  -2.9091  -1.8116
 7LG  H62  H  HCH2   0   0.244    4.9664  -2.9821  -0.7660
 7LG  H63  H  HCH2   0   0.261    6.5309  -3.2101  -0.0117
 7LG  H64  H  HCR6   0   0.253    6.9307  -2.4291   2.3311
 7LG  H65  H  HCR6   0   0.274    5.9376  -1.9324   4.5346
 7LG  H66  H  HCR6   0   0.270    2.0795  -1.5606   2.7035
 7LG  H67  H  HCR6   0   0.242    3.0705  -2.0826   0.5201

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
 7LG  CAQ  CAP  single    1.522  0.020  1.522
 7LG  CD1  CG1  single    1.524  0.020  1.524
 7LG  CAP  CAO  single    1.524  0.020  1.524
 7LG  CBS  CBR  single    1.521  0.020  1.521
 7LG  CBU  CBV  aromatic  1.387  0.020  1.387
 7LG  CBU  CBQ  aromatic  1.392  0.020  1.392
 7LG  CBP  CBR  single    1.531  0.020  1.531
 7LG  CBP  CBN  single    1.528  0.020  1.528
 7LG  CAG  SAF  aromatic  1.709  0.020  1.709
 7LG  CAG  CAH  aromatic  1.358  0.020  1.358
 7LG  CCD  CCC  single    1.497  0.020  1.497
 7LG  CG2  CB   single    1.524  0.020  1.524
 7LG  SAF  CAE  aromatic  1.731  0.020  1.731
 7LG  CG1  CB   single    1.530  0.020  1.530
 7LG  CBO  CBN  single    1.543  0.020  1.543
 7LG  CBO  CBQ  single    1.501  0.020  1.501
 7LG  CAO  CAN  single    1.522  0.020  1.522
 7LG  NBM  CBN  single    1.450  0.020  1.450
 7LG  NBM  CAT  single    1.344  0.020  1.344
 7LG  CBV  CBW  aromatic  1.382  0.020  1.382
 7LG  CBR  CBT  single    1.549  0.020  1.549
 7LG  CBQ  CBY  aromatic  1.392  0.020  1.392
 7LG  CB   CA   single    1.544  0.020  1.544
 7LG  CAH  CAT  single    1.486  0.020  1.486
 7LG  CAH  NAI  aromatic  1.366  0.020  1.366
 7LG  CAT  OBL  double    1.222  0.020  1.222
 7LG  CAE  NAI  aromatic  1.286  0.020  1.286
 7LG  CAE  CAD  single    1.502  0.020  1.502
 7LG  CCC  OCE  double    1.203  0.020  1.203
 7LG  CCC  OAK  single    1.336  0.020  1.336
 7LG  CAN  CAM  single    1.523  0.020  1.523
 7LG  CBW  FBZ  single    1.346  0.020  1.346
 7LG  CBW  CBX  aromatic  1.380  0.020  1.380
 7LG  CAM  CAL  single    1.533  0.020  1.533
 7LG  CBY  CBX  aromatic  1.387  0.020  1.387
 7LG  CBT  OCB  deloc     1.249  0.020  1.249
 7LG  CBT  OCA  deloc     1.246  0.020  1.246
 7LG  CA   N    single    1.439  0.020  1.439
 7LG  CA   C    single    1.539  0.020  1.539
 7LG  CAD  OAK  single    1.416  0.020  1.416
 7LG  CAD  CAC  single    1.524  0.020  1.524
 7LG  N    CBJ  single    1.343  0.020  1.343
 7LG  C    O    double    1.223  0.020  1.223
 7LG  C    NAA  single    1.359  0.020  1.359
 7LG  OBK  CBJ  double    1.221  0.020  1.221
 7LG  CAL  NAA  single    1.458  0.020  1.458
 7LG  CBJ  CBF  single    1.525  0.020  1.525
 7LG  CBG  CBH  single    1.521  0.020  1.521
 7LG  CBG  CBF  single    1.530  0.020  1.530
 7LG  NAA  CAB  single    1.471  0.020  1.471
 7LG  CAC  CAB  single    1.532  0.020  1.532
 7LG  CBH  CBC  single    1.521  0.020  1.521
 7LG  CAB  CAJ  single    1.540  0.020  1.540
 7LG  CBF  NBE  single    1.452  0.020  1.452
 7LG  NBE  CBI  single    1.449  0.020  1.449
 7LG  NBE  CBD  single    1.455  0.020  1.455
 7LG  CBC  CBD  single    1.518  0.020  1.518
 7LG  CAJ  CAS  single    1.529  0.020  1.529
 7LG  CAJ  CAR  single    1.526  0.020  1.526
 7LG  CBI  H1   single    0.970  0.020  1.090
 7LG  CBI  H2   single    0.970  0.020  1.090
 7LG  CBI  H3   single    0.970  0.020  1.090
 7LG  CBD  H5   single    0.970  0.020  1.090
 7LG  CBD  H6   single    0.970  0.020  1.090
 7LG  CBC  H7   single    0.970  0.020  1.090
 7LG  CBC  H8   single    0.970  0.020  1.090
 7LG  CBH  H9   single    0.970  0.020  1.090
 7LG  CBH  H10  single    0.970  0.020  1.090
 7LG  CBG  H11  single    0.970  0.020  1.090
 7LG  CBG  H12  single    0.970  0.020  1.090
 7LG  CBF  H13  single    0.970  0.020  1.090
 7LG  N    H14  single    0.860  0.020  1.020
 7LG  CA   H15  single    0.970  0.020  1.090
 7LG  CB   H16  single    0.970  0.020  1.090
 7LG  CG2  H17  single    0.970  0.020  1.090
 7LG  CG2  H18  single    0.970  0.020  1.090
 7LG  CG2  H19  single    0.970  0.020  1.090
 7LG  CG1  H20  single    0.970  0.020  1.090
 7LG  CG1  H21  single    0.970  0.020  1.090
 7LG  CD1  H22  single    0.970  0.020  1.090
 7LG  CD1  H23  single    0.970  0.020  1.090
 7LG  CD1  H24  single    0.970  0.020  1.090
 7LG  CAL  H25  single    0.970  0.020  1.090
 7LG  CAL  H26  single    0.970  0.020  1.090
 7LG  CAM  H27  single    0.970  0.020  1.090
 7LG  CAM  H28  single    0.970  0.020  1.090
 7LG  CAN  H29  single    0.970  0.020  1.090
 7LG  CAN  H30  single    0.970  0.020  1.090
 7LG  CAO  H31  single    0.970  0.020  1.090
 7LG  CAO  H32  single    0.970  0.020  1.090
 7LG  CAP  H33  single    0.970  0.020  1.090
 7LG  CAP  H34  single    0.970  0.020  1.090
 7LG  CAQ  H35  single    0.970  0.020  1.090
 7LG  CAQ  H36  single    0.970  0.020  1.090
 7LG  CAQ  H37  single    0.970  0.020  1.090
 7LG  CAB  H38  single    0.970  0.020  1.090
 7LG  CAJ  H39  single    0.970  0.020  1.090
 7LG  CAS  H40  single    0.970  0.020  1.090
 7LG  CAS  H41  single    0.970  0.020  1.090
 7LG  CAS  H42  single    0.970  0.020  1.090
 7LG  CAR  H43  single    0.970  0.020  1.090
 7LG  CAR  H44  single    0.970  0.020  1.090
 7LG  CAR  H45  single    0.970  0.020  1.090
 7LG  CAC  H46  single    0.970  0.020  1.090
 7LG  CAC  H47  single    0.970  0.020  1.090
 7LG  CAD  H48  single    0.970  0.020  1.090
 7LG  CCD  H49  single    0.970  0.020  1.090
 7LG  CCD  H50  single    0.970  0.020  1.090
 7LG  CCD  H51  single    0.970  0.020  1.090
 7LG  CAG  H52  single    0.930  0.020  1.080
 7LG  NBM  H53  single    0.890  0.020  1.040
 7LG  CBN  H54  single    0.970  0.020  1.090
 7LG  CBP  H55  single    0.970  0.020  1.090
 7LG  CBP  H56  single    0.970  0.020  1.090
 7LG  CBR  H57  single    0.970  0.020  1.090
 7LG  CBS  H58  single    0.970  0.020  1.090
 7LG  CBS  H59  single    0.970  0.020  1.090
 7LG  CBS  H60  single    0.970  0.020  1.090
 7LG  CBO  H62  single    0.970  0.020  1.090
 7LG  CBO  H63  single    0.970  0.020  1.090
 7LG  CBU  H64  single    0.930  0.020  1.080
 7LG  CBV  H65  single    0.930  0.020  1.080
 7LG  CBX  H66  single    0.930  0.020  1.080
 7LG  CBY  H67  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
 7LG  H3   CBI  H2   107.80  3.000
 7LG  H3   CBI  H1   107.79  3.000
 7LG  H2   CBI  H1   107.01  3.000
 7LG  H3   CBI  NBE  113.01  3.000
 7LG  H2   CBI  NBE  111.40  3.000
 7LG  H1   CBI  NBE  109.59  3.000
 7LG  CBF  NBE  CBD  111.56  3.000
 7LG  CBD  NBE  CBI  109.96  3.000
 7LG  CBF  NBE  CBI  111.54  3.000
 7LG  H6   CBD  H5   106.44  3.000
 7LG  H6   CBD  CBC  109.05  3.000
 7LG  H5   CBD  CBC  109.95  3.000
 7LG  H6   CBD  NBE  111.09  3.000
 7LG  H5   CBD  NBE  107.97  3.000
 7LG  CBC  CBD  NBE  112.18  3.000
 7LG  H8   CBC  H7   107.11  3.000
 7LG  H8   CBC  CBH  111.01  3.000
 7LG  H7   CBC  CBH  109.77  3.000
 7LG  H8   CBC  CBD  109.13  3.000
 7LG  H7   CBC  CBD  109.44  3.000
 7LG  CBH  CBC  CBD  110.31  3.000
 7LG  H10  CBH  H9   106.84  3.000
 7LG  H10  CBH  CBG  109.69  3.000
 7LG  H9   CBH  CBG  110.10  3.000
 7LG  H10  CBH  CBC  109.70  3.000
 7LG  H9   CBH  CBC  110.96  3.000
 7LG  CBG  CBH  CBC  109.51  3.000
 7LG  H12  CBG  H11  107.27  3.000
 7LG  H12  CBG  CBF  108.89  3.000
 7LG  H11  CBG  CBF  108.96  3.000
 7LG  H12  CBG  CBH  110.76  3.000
 7LG  H11  CBG  CBH  109.71  3.000
 7LG  CBF  CBG  CBH  111.16  3.000
 7LG  H13  CBF  CBJ  109.06  3.000
 7LG  H13  CBF  CBG  107.84  3.000
 7LG  CBJ  CBF  CBG  108.08  3.000
 7LG  H13  CBF  NBE  110.35  3.000
 7LG  CBG  CBF  NBE  111.54  3.000
 7LG  CBJ  CBF  NBE  109.89  3.000
 7LG  N    CBJ  OBK  123.89  3.000
 7LG  OBK  CBJ  CBF  121.81  3.000
 7LG  N    CBJ  CBF  114.26  3.000
 7LG  H14  N    CA   117.24  3.000
 7LG  H14  N    CBJ  118.08  3.000
 7LG  CA   N    CBJ  124.14  3.000
 7LG  H15  CA   C    109.90  3.000
 7LG  H15  CA   CB   108.02  3.000
 7LG  C    CA   CB   113.01  3.000
 7LG  H15  CA   N    106.22  3.000
 7LG  C    CA   N    108.07  3.000
 7LG  CB   CA   N    111.40  3.000
 7LG  H16  CB   CG1  107.27  3.000
 7LG  H16  CB   CG2  107.21  3.000
 7LG  CG1  CB   CG2  112.23  3.000
 7LG  H16  CB   CA   106.84  3.000
 7LG  CG1  CB   CA   112.85  3.000
 7LG  CG2  CB   CA   110.09  3.000
 7LG  H19  CG2  H18  107.26  3.000
 7LG  H19  CG2  H17  107.85  3.000
 7LG  H18  CG2  H17  107.59  3.000
 7LG  H19  CG2  CB   111.47  3.000
 7LG  H18  CG2  CB   110.98  3.000
 7LG  H17  CG2  CB   111.48  3.000
 7LG  H21  CG1  H20  106.23  3.000
 7LG  H21  CG1  CD1  107.77  3.000
 7LG  H20  CG1  CD1  109.52  3.000
 7LG  H21  CG1  CB   110.29  3.000
 7LG  H20  CG1  CB   109.63  3.000
 7LG  CD1  CG1  CB   113.14  3.000
 7LG  H24  CD1  H23  107.54  3.000
 7LG  H24  CD1  H22  107.54  3.000
 7LG  H23  CD1  H22  107.26  3.000
 7LG  H24  CD1  CG1  112.57  3.000
 7LG  H23  CD1  CG1  111.00  3.000
 7LG  H22  CD1  CG1  110.69  3.000
 7LG  NAA  C    O    122.32  3.000
 7LG  NAA  C    CA   119.12  3.000
 7LG  O    C    CA   118.56  3.000
 7LG  CAB  NAA  CAL  118.63  3.000
 7LG  CAB  NAA  C    117.91  3.000
 7LG  CAL  NAA  C    123.43  3.000
 7LG  H26  CAL  H25  104.42  3.000
 7LG  H26  CAL  CAM  109.05  3.000
 7LG  H25  CAL  CAM  108.94  3.000
 7LG  H26  CAL  NAA  109.09  3.000
 7LG  H25  CAL  NAA  108.84  3.000
 7LG  CAM  CAL  NAA  115.89  3.000
 7LG  H28  CAM  H27  106.11  3.000
 7LG  H28  CAM  CAN  108.64  3.000
 7LG  H27  CAM  CAN  108.81  3.000
 7LG  H28  CAM  CAL  110.76  3.000
 7LG  H27  CAM  CAL  110.35  3.000
 7LG  CAN  CAM  CAL  111.97  3.000
 7LG  H30  CAN  H29  106.05  3.000
 7LG  H30  CAN  CAO  109.36  3.000
 7LG  H29  CAN  CAO  109.85  3.000
 7LG  H30  CAN  CAM  109.14  3.000
 7LG  H29  CAN  CAM  109.68  3.000
 7LG  CAO  CAN  CAM  112.54  3.000
 7LG  H32  CAO  H31  105.88  3.000
 7LG  H32  CAO  CAP  109.37  3.000
 7LG  H31  CAO  CAP  109.29  3.000
 7LG  H32  CAO  CAN  109.70  3.000
 7LG  H31  CAO  CAN  109.19  3.000
 7LG  CAP  CAO  CAN  113.16  3.000
 7LG  H34  CAP  H33  106.08  3.000
 7LG  H34  CAP  CAQ  109.77  3.000
 7LG  H33  CAP  CAQ  109.69  3.000
 7LG  H34  CAP  CAO  109.14  3.000
 7LG  H33  CAP  CAO  109.26  3.000
 7LG  CAQ  CAP  CAO  112.69  3.000
 7LG  H37  CAQ  H36  107.45  3.000
 7LG  H37  CAQ  H35  107.58  3.000
 7LG  H36  CAQ  H35  107.69  3.000
 7LG  H37  CAQ  CAP  111.14  3.000
 7LG  H36  CAQ  CAP  111.12  3.000
 7LG  H35  CAQ  CAP  111.66  3.000
 7LG  H38  CAB  CAC  107.79  3.000
 7LG  H38  CAB  CAJ  106.24  3.000
 7LG  CAC  CAB  CAJ  112.60  3.000
 7LG  H38  CAB  NAA  105.88  3.000
 7LG  CAJ  CAB  NAA  111.93  3.000
 7LG  CAC  CAB  NAA  111.91  3.000
 7LG  H39  CAJ  CAR  108.74  3.000
 7LG  H39  CAJ  CAS  107.36  3.000
 7LG  CAR  CAJ  CAS  109.57  3.000
 7LG  H39  CAJ  CAB  109.79  3.000
 7LG  CAR  CAJ  CAB  110.67  3.000
 7LG  CAS  CAJ  CAB  110.64  3.000
 7LG  H42  CAS  H41  107.07  3.000
 7LG  H42  CAS  H40  107.91  3.000
 7LG  H41  CAS  H40  107.47  3.000
 7LG  H42  CAS  CAJ  112.90  3.000
 7LG  H41  CAS  CAJ  110.12  3.000
 7LG  H40  CAS  CAJ  111.13  3.000
 7LG  H45  CAR  H44  107.63  3.000
 7LG  H45  CAR  H43  107.62  3.000
 7LG  H44  CAR  H43  107.32  3.000
 7LG  H45  CAR  CAJ  110.75  3.000
 7LG  H44  CAR  CAJ  110.40  3.000
 7LG  H43  CAR  CAJ  112.90  3.000
 7LG  H47  CAC  H46  105.85  3.000
 7LG  H47  CAC  CAD  109.52  3.000
 7LG  H46  CAC  CAD  107.79  3.000
 7LG  H47  CAC  CAB  110.41  3.000
 7LG  H46  CAC  CAB  109.72  3.000
 7LG  CAD  CAC  CAB  113.25  3.000
 7LG  H48  CAD  CAE  108.46  3.000
 7LG  H48  CAD  OAK  110.05  3.000
 7LG  CAE  CAD  OAK  109.22  3.000
 7LG  H48  CAD  CAC  110.30  3.000
 7LG  OAK  CAD  CAC  106.94  3.000
 7LG  CAE  CAD  CAC  111.86  3.000
 7LG  CCC  OAK  CAD  118.22  3.000
 7LG  CCD  CCC  OCE  125.77  3.000
 7LG  OCE  CCC  OAK  123.18  3.000
 7LG  CCD  CCC  OAK  111.06  3.000
 7LG  H51  CCD  H50  107.33  3.000
 7LG  H51  CCD  H49  109.41  3.000
 7LG  H50  CCD  H49  109.00  3.000
 7LG  H51  CCD  CCC  110.86  3.000
 7LG  H50  CCD  CCC  109.69  3.000
 7LG  H49  CCD  CCC  110.49  3.000
 7LG  SAF  CAE  NAI  114.02  3.000
 7LG  NAI  CAE  CAD  124.38  3.000
 7LG  SAF  CAE  CAD  121.59  3.000
 7LG  CAH  NAI  CAE  111.64  3.000
 7LG  CAG  SAF  CAE   89.46  3.000
 7LG  H52  CAG  CAH  128.68  3.000
 7LG  H52  CAG  SAF  121.71  3.000
 7LG  CAH  CAG  SAF  109.59  3.000
 7LG  CAT  CAH  CAG  124.11  3.000
 7LG  CAT  CAH  NAI  120.46  3.000
 7LG  CAG  CAH  NAI  115.27  3.000
 7LG  NBM  CAT  OBL  125.09  3.000
 7LG  OBL  CAT  CAH  120.96  3.000
 7LG  NBM  CAT  CAH  113.95  3.000
 7LG  H53  NBM  CBN  116.75  3.000
 7LG  H53  NBM  CAT  116.08  3.000
 7LG  CBN  NBM  CAT  123.97  3.000
 7LG  H54  CBN  CBO  108.76  3.000
 7LG  H54  CBN  CBP  110.15  3.000
 7LG  CBO  CBN  CBP  112.10  3.000
 7LG  H54  CBN  NBM  106.94  3.000
 7LG  CBO  CBN  NBM  109.46  3.000
 7LG  CBP  CBN  NBM  109.29  3.000
 7LG  H56  CBP  H55  106.83  3.000
 7LG  H56  CBP  CBR  109.29  3.000
 7LG  H55  CBP  CBR  108.62  3.000
 7LG  H56  CBP  CBN  107.91  3.000
 7LG  H55  CBP  CBN  108.50  3.000
 7LG  CBR  CBP  CBN  115.37  3.000
 7LG  H57  CBR  CBT  105.50  3.000
 7LG  H57  CBR  CBS  108.10  3.000
 7LG  CBT  CBR  CBS  113.22  3.000
 7LG  H57  CBR  CBP  107.76  3.000
 7LG  CBT  CBR  CBP  109.81  3.000
 7LG  CBS  CBR  CBP  112.09  3.000
 7LG  H60  CBS  H59  107.14  3.000
 7LG  H60  CBS  H58  107.68  3.000
 7LG  H59  CBS  H58  107.38  3.000
 7LG  H60  CBS  CBR  111.37  3.000
 7LG  H59  CBS  CBR  111.71  3.000
 7LG  H58  CBS  CBR  111.33  3.000
 7LG  OCA  CBT  OCB  125.93  3.000
 7LG  OCA  CBT  CBR  117.93  3.000
 7LG  OCB  CBT  CBR  116.14  3.000
 7LG  H63  CBO  H62  106.46  3.000
 7LG  H63  CBO  CBQ  110.08  3.000
 7LG  H62  CBO  CBQ  110.23  3.000
 7LG  H63  CBO  CBN  108.86  3.000
 7LG  H62  CBO  CBN  108.71  3.000
 7LG  CBQ  CBO  CBN  112.32  3.000
 7LG  CBY  CBQ  CBU  118.13  3.000
 7LG  CBY  CBQ  CBO  120.87  3.000
 7LG  CBU  CBQ  CBO  120.90  3.000
 7LG  H64  CBU  CBV  118.96  3.000
 7LG  H64  CBU  CBQ  119.67  3.000
 7LG  CBV  CBU  CBQ  121.37  3.000
 7LG  H65  CBV  CBW  120.60  3.000
 7LG  H65  CBV  CBU  120.87  3.000
 7LG  CBW  CBV  CBU  118.52  3.000
 7LG  CBX  CBW  FBZ  119.04  3.000
 7LG  CBX  CBW  CBV  122.04  3.000
 7LG  FBZ  CBW  CBV  118.92  3.000
 7LG  H66  CBX  CBY  120.65  3.000
 7LG  H66  CBX  CBW  121.05  3.000
 7LG  CBY  CBX  CBW  118.30  3.000
 7LG  H67  CBY  CBX  118.41  3.000
 7LG  H67  CBY  CBQ  119.95  3.000
 7LG  CBX  CBY  CBQ  121.63  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
 7LG  CONST_01  CAH  CAG  SAF  CAE     0.00   0.0  0
 7LG  CONST_02  CAG  CAH  NAI  CAE     0.00   0.0  0
 7LG  CONST_03  SAF  CAG  CAH  NAI     0.00   0.0  0
 7LG  CONST_04  CAG  SAF  CAE  NAI     0.00   0.0  0
 7LG  CONST_05  CAH  NAI  CAE  SAF     0.00   0.0  0
 7LG  CONST_06  CBW  CBV  CBU  CBQ     0.00   0.0  0
 7LG  CONST_07  CBW  CBX  CBY  CBQ     0.00   0.0  0
 7LG  CONST_08  CBX  CBW  CBV  CBU     0.00   0.0  0
 7LG  CONST_09  CBX  CBY  CBQ  CBU     0.00   0.0  0
 7LG  CONST_10  CBY  CBQ  CBU  CBV     0.00   0.0  0
 7LG  CONST_11  CBY  CBX  CBW  CBV     0.00   0.0  0
 7LG  CONST_12  CAG  SAF  CAE  CAD   180.00   0.0  0
 7LG  CONST_13  CAH  NAI  CAE  CAD   180.00   0.0  0
 7LG  CONST_14  CAT  CAH  NAI  CAE   180.00   0.0  0
 7LG  CONST_15  CAT  CAH  CAG  SAF   180.00   0.0  0
 7LG  CONST_16  CBV  CBU  CBQ  CBO   180.00   0.0  0
 7LG  CONST_17  CBX  CBY  CBQ  CBO   180.00   0.0  0
 7LG  CONST_18  FBZ  CBW  CBV  CBU   180.00   0.0  0
 7LG  CONST_19  CBY  CBX  CBW  FBZ   180.00   0.0  0
 7LG  CONST_20  H52  CAG  SAF  CAE   180.00   0.0  0
 7LG  CONST_21  H65  CBV  CBU  CBQ   180.00   0.0  0
 7LG  CONST_22  H66  CBX  CBY  CBQ   180.00   0.0  0
 7LG  CONST_23  H67  CBY  CBQ  CBU   180.00   0.0  0
 7LG  CONST_24  H64  CBU  CBV  CBW   180.00   0.0  0
 7LG  CONST_25  CA   N    CBJ  CBF   180.00   0.0  0
 7LG  CONST_27  H14  N    CBJ  CBF     0.00   0.0  0
 7LG  CONST_28  H53  NBM  CAT  CAH     0.00   0.0  0
 7LG  CONST_29  CA   N    CBJ  OBK     0.00   0.0  0
 7LG  CONST_30  CAL  NAA  C    CA      0.00   0.0  0
 7LG  CONST_31  CAB  NAA  C    CA    180.00   0.0  0
 7LG  CONST_32  CAL  NAA  C    O     180.00   0.0  0
 7LG  CONST_33  CAB  NAA  C    O       0.00   0.0  0
 7LG  Var_01    CBH  CBC  CBD  NBE   -56.90  30.0  1
 7LG  Var_02    CBG  CBH  CBC  CBD    54.42  30.0  1
 7LG  Var_03    CBF  CBG  CBH  CBC   -54.06  30.0  1
 7LG  Var_04    CBF  NBE  CBD  CBC    57.97  30.0  1
 7LG  Var_05    NBM  CAT  CAH  NAI     3.91  30.0  2
 7LG  Var_06    CBU  CBQ  CBO  CBN   -85.24  30.0  2
 7LG  Var_07    H1   CBI  NBE  CBD    54.93  30.0  3
 7LG  Var_08    CAM  CAL  NAA  C      98.67  30.0  2
 7LG  Var_09    CAN  CAM  CAL  NAA  -156.30  30.0  1
 7LG  Var_10    CAO  CAN  CAM  CAL   177.11  30.0  2
 7LG  Var_11    CAP  CAO  CAN  CAM  -178.85  30.0  1
 7LG  Var_12    CAQ  CAP  CAO  CAN   178.64  30.0  2
 7LG  Var_13    CCD  CCC  OAK  CAD   177.69  30.0  1
 7LG  Var_14    H22  CD1  CG1  CB   -174.53  30.0  3
 7LG  Var_15    H35  CAQ  CAP  CAO  -179.59  30.0  3
 7LG  Var_16    H40  CAS  CAJ  CAB    54.08  30.0  3
 7LG  Var_17    H43  CAR  CAJ  CAB    63.31  30.0  3
 7LG  Var_18    H49  CCD  CCC  OAK   175.28  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
 7LG  chir_01  CBF  CBJ  CBG  NBE  negativ
 7LG  chir_02  CA   N    CB   C    negativ
 7LG  chir_03  CB   CA   CG1  CG2  positiv
 7LG  chir_04  CAB  NAA  CAJ  CAC  negativ
 7LG  chir_05  CAD  OAK  CAE  CAC  negativ
 7LG  chir_06  CBN  NBM  CBP  CBO  positiv
 7LG  chir_07  CBR  CBS  CBP  CBT  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
 7LG  plan-1  CAD  0.020
 7LG  plan-1  CAE  0.020
 7LG  plan-1  NAI  0.020
 7LG  plan-1  SAF  0.020
 7LG  plan-1  CAG  0.020
 7LG  plan-1  CAH  0.020
 7LG  plan-1  CAT  0.020
 7LG  plan-1  H52  0.020
 7LG  plan-2  OAK  0.020
 7LG  plan-2  CCC  0.020
 7LG  plan-2  OCE  0.020
 7LG  plan-2  CCD  0.020
 7LG  plan-3  CBO  0.020
 7LG  plan-3  CBQ  0.020
 7LG  plan-3  CBU  0.020
 7LG  plan-3  CBV  0.020
 7LG  plan-3  CBW  0.020
 7LG  plan-3  FBZ  0.020
 7LG  plan-3  CBX  0.020
 7LG  plan-3  CBY  0.020
 7LG  plan-3  H64  0.020
 7LG  plan-3  H65  0.020
 7LG  plan-3  H66  0.020
 7LG  plan-3  H67  0.020
 7LG  plan-4  CA   0.020
 7LG  plan-4  C    0.020
 7LG  plan-4  O    0.020
 7LG  plan-4  NAA  0.020
 7LG  plan-4  CAL  0.020
 7LG  plan-4  CAB  0.020
 7LG  plan-5  CAH  0.020
 7LG  plan-5  CAT  0.020
 7LG  plan-5  OBL  0.020
 7LG  plan-5  NBM  0.020
 7LG  plan-5  CBN  0.020
 7LG  plan-5  H53  0.020
 7LG  plan-6  CBF  0.020
 7LG  plan-6  CBJ  0.020
 7LG  plan-6  OBK  0.020
 7LG  plan-6  N    0.020
 7LG  plan-6  CA   0.020
 7LG  plan-6  H14  0.020
 7LG  plan-7  CBR  0.020
 7LG  plan-7  CBT  0.020
 7LG  plan-7  OCB  0.020
 7LG  plan-7  OCA  0.020

