# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 11:02:41 2022
#   Inital geometry file: a 241 line input string
#   Ligand name: (2S,4R)-6-(4'-fluorobiphenyl-4-yl)-4-{[(1S)-3-methyl-1-(phenylcarbamoyl)butyl]carbamoyl}-2-[4-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)butyl]hexanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)[C@H](CCc1ccc(cc1)c2ccc(F)cc2)C[C@H](CCCCN3Cc4ccccc4C3=O)C(O)=O)C(=O)Nc5ccccc5
#
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
 L04  L04  '(2S,4R)-6-(4'-fluorobiphenyl-4-yl)-4-{[(1S)-3-methyl-1-(phenylcarbamoyl)butyl]carbamoyl}-2-[4-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)butyl]hexanoic acid'  ligand  99  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 PERFECT
;

data_comp_L04
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
 L04  C1    C  CH2    0  -0.400  -0.6121  -0.1052   -2.8813
 L04  C2    C  CH1    0  -0.344  -0.1137  -0.5757   -1.5147
 L04  C3    C  C      0   0.417  -0.2277  -2.1055   -1.3796
 L04  C4    C  CH3    0  -0.651  -6.0505   1.7360    0.0696
 L04  C5    C  C      0   0.077   6.9887  -0.2382    3.5654
 L04  C6    C  C1     0  -0.294   7.7250  -1.3000    4.0936
 L04  C7    C  CH1    0  -0.406  -0.5801  -0.3002    1.0202
 L04  C8    C  CH2    0  -0.410   0.9014  -0.1741    1.3529
 L04  C9    C  CH2    0  -0.515   1.2553  -0.6331    2.7700
 L04  C10   C  CR6    0   0.130   2.7344  -0.5478    3.0170
 L04  C11   C  CR16   0  -0.293   3.3205   0.6452    3.4343
 L04  C12   C  CR16   0  -0.296   4.6908   0.7478    3.6130
 L04  C13   C  CR6    0   0.073   5.5283  -0.3443    3.3801
 L04  C14   C  CR16   0  -0.295   4.9422  -1.5402    2.9650
 L04  C15   C  CR16   0  -0.301   3.5706  -1.6370    2.7865
 L04  C16   C  C      0   0.580  -1.4367   0.5478    1.9450
 L04  C17   C  C1     0  -0.397   9.0985  -1.2128    4.2629
 L04  C18   C  CH2    0  -0.390  -0.9081   0.1362   -0.4195
 L04  C19   C  CH1    0  -0.257  -3.6693   0.6959    2.9768
 L04  C20   C  CH2    0  -0.401  -4.9395   0.8885    2.1357
 L04  C21   C  CH1    0  -0.242  -4.7440   1.7049    0.8573
 L04  C22   C  CH3    0  -0.668  -4.2567   3.1227    1.1405
 L04  C23   C  CH2    0  -0.427   0.1513  -0.6920   -4.0622
 L04  C24   C  CH2    0  -0.430  -0.3136  -0.1139   -5.3925
 L04  C25   C  CH2    0  -0.288   0.4365  -0.7115   -6.5777
 L04  C26   C  CR5    0   0.546  -0.9252  -0.6515   -8.6385
 L04  C27   C  C      0   0.565  -4.0288  -0.1062    4.2257
 L04  C28   C  CH2    0  -0.278   0.5603   1.1321   -8.3021
 L04  C29   C  CR5    0  -0.071  -1.0714   0.2966   -9.7640
 L04  C30   C  CR6    0   0.377  -4.8736   0.2946    6.5365
 L04  C31   C  CR16   0  -0.317  -5.0886  -1.0235    6.9416
 L04  C32   C  CR16   0  -0.245  -5.5826  -1.2750    8.2156
 L04  C33   C  CR16   0  -0.272  -5.8661  -0.2433    9.0976
 L04  C34   C  CR16   0  -0.243  -5.6491   1.0673    8.6916
 L04  C35   C  CR16   0  -0.350  -5.1582   1.3344    7.4256
 L04  C36   C  CR5    0   0.086  -0.2004   1.3560   -9.5708
 L04  C37   C  C1     0  -0.303  -1.9112   0.2299  -10.8633
 L04  C38   C  C1     0  -0.320  -0.1404   2.3939  -10.4847
 L04  C39   C  C1     0  -0.243  -0.9787   2.3365  -11.5927
 L04  C40   C  C1     0  -0.260  -1.8555   1.2679  -11.7829
 L04  C41   C  C      0   0.514   9.7367  -0.0433    3.8981
 L04  C42   C  C1     0  -0.397   9.0465   1.0322    3.3740
 L04  C43   C  C1     0  -0.294   7.6738   0.9253    3.2113
 L04  N1    N  NR5    0  -0.504   0.0403  -0.1383   -7.8415
 L04  N18   N  NH1    0  -0.622  -2.6379   0.0134    2.2429
 L04  O4    O  O      0  -0.617  -1.3833  -2.5780   -1.4275
 L04  O5    O  OC    -1  -0.614   0.8278  -2.7550   -1.2319
 L04  O17   O  O      0  -0.493  -1.0802   1.6497    2.3392
 L04  O28   O  O      0  -0.460  -4.0271  -1.3228    4.2226
 L04  F1    F  F      0  -0.315  11.0669   0.0515    4.0568
 L04  H11A  H  HCH2   0   0.206  -1.6751  -0.3476   -2.9794
 L04  H12A  H  HCH2   0   0.208  -0.5439   0.9880   -2.9254
 L04  H2    H  HCH1   0   0.202   0.9404  -0.2911   -1.4293
 L04  H41   H  HCH3   0   0.228  -5.9258   2.2706   -0.8736
 L04  H42A  H  HCH3   0   0.226  -6.4039   0.7301   -0.1642
 L04  H43A  H  HCH3   0   0.215  -6.8369   2.2418    0.6347
 L04  H6    H  H      0   0.265   7.2202  -2.2078    4.3982
 L04  H7    H  HCH1   0   0.249  -0.8748  -1.3504    1.1319
 L04  H81   H  HCH2   0   0.246   1.4626  -0.7872    0.6455
 L04  H82   H  HCH2   0   0.224   1.2290   0.8588    1.2051
 L04  H91   H  HCH2   0   0.244   0.7280  -0.0238    3.5072
 L04  H92   H  HCH2   0   0.238   0.9149  -1.6629    2.9107
 L04  H11   H  HCR6   0   0.245   2.6947   1.5080    3.6321
 L04  H12   H  HCR6   0   0.251   5.1080   1.6849    3.9608
 L04  H14   H  HCR6   0   0.252   5.5638  -2.4034    2.7594
 L04  H15   H  HCR6   0   0.245   3.1462  -2.5776    2.4549
 L04  H17   H  H      0   0.281   9.6582  -2.0395    4.6803
 L04  H181  H  HCH2   0   0.225  -1.9743  -0.0319   -0.5980
 L04  H182  H  HCH2   0   0.221  -0.7437   1.2153   -0.5092
 L04  H19   H  HCH1   0   0.284  -3.2675   1.6666    3.2688
 L04  H201  H  HCH2   0   0.237  -5.6990   1.3734    2.7584
 L04  H202  H  HCH2   0   0.241  -5.3370  -0.0983    1.8764
 L04  H21   H  HCH1   0   0.228  -3.9942   1.1990    0.2396
 L04  H221  H  HCH3   0   0.214  -4.9430   3.6449    1.8122
 L04  H222  H  HCH3   0   0.234  -3.2651   3.1366    1.5931
 L04  H223  H  HCH3   0   0.230  -4.1974   3.7007    0.2170
 L04  H231  H  HCH2   0   0.211   1.2233  -0.5044   -3.9379
 L04  H232  H  HCH2   0   0.220   0.0317  -1.7801   -4.0799
 L04  H241  H  HCH2   0   0.225  -1.3852  -0.2936   -5.5194
 L04  H242  H  HCH2   0   0.221  -0.1789   0.9726   -5.3837
 L04  H251  H  HCH2   0   0.245   1.5125  -0.5612   -6.4574
 L04  H252  H  HCH2   0   0.251   0.2709  -1.7889   -6.6233
 L04  H281  H  HCH2   0   0.269   0.3840   1.9274   -7.5710
 L04  H282  H  HCH2   0   0.273   1.6398   1.0780   -8.4714
 L04  H31   H  HCR6   0   0.280  -4.8783  -1.8499    6.2833
 L04  H32   H  HCR6   0   0.259  -5.7450  -2.3020    8.5164
 L04  H33   H  HCR6   0   0.256  -6.2511  -0.4568   10.0857
 L04  H34   H  HCR6   0   0.260  -5.8620   1.8903    9.3614
 L04  H35   H  HCR6   0   0.271  -4.9952   2.3613    7.1195
 L04  H37   H  H      0   0.259  -2.5883  -0.6036  -11.0010
 L04  H38   H  H      0   0.260   0.5362   3.2277  -10.3470
 L04  H39   H  H      0   0.265  -0.9513   3.1355  -12.3220
 L04  H40   H  H      0   0.263  -2.4948   1.2521  -12.6555
 L04  H42   H  H      0   0.281   9.5691   1.9347    3.0855
 L04  H43   H  H      0   0.265   7.1359   1.7603    2.7812
 L04  HN8   H  HNH1   0   0.396  -2.8564  -0.9021    1.8817
 L04  HN9   H  HNH1   0   0.417  -4.2924   1.6620    5.1443
 L04  N29   N  NH1    0  -0.741  -4.3865   0.6662    5.2780
 L04  O1    O  O      0  -0.488  -1.5421  -1.6896   -8.4551

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
 L04  C1   C2    single    1.529  0.020  1.529
 L04  C1   C23   single    1.524  0.020  1.524
 L04  C1   H11A  single    0.970  0.020  1.090
 L04  C1   H12A  single    0.970  0.020  1.090
 L04  C2   C3    single    1.540  0.020  1.540
 L04  C2   C18   single    1.529  0.020  1.529
 L04  C2   H2    single    0.970  0.020  1.090
 L04  C3   O4    deloc     1.249  0.020  1.249
 L04  C3   O5    deloc     1.248  0.020  1.248
 L04  C4   C21   single    1.526  0.020  1.526
 L04  C4   H41   single    0.970  0.020  1.090
 L04  C4   H42A  single    0.970  0.020  1.090
 L04  C4   H43A  single    0.970  0.020  1.090
 L04  C5   C6    aromatic  1.396  0.020  1.396
 L04  C5   C13   single    1.476  0.020  1.476
 L04  C5   C43   aromatic  1.396  0.020  1.396
 L04  C6   C17   aromatic  1.387  0.020  1.387
 L04  C6   H6    single    0.930  0.020  1.080
 L04  C7   C8    single    1.524  0.020  1.524
 L04  C7   C16   single    1.519  0.020  1.519
 L04  C7   C18   single    1.540  0.020  1.540
 L04  C7   H7    single    0.970  0.020  1.090
 L04  C8   C9    single    1.531  0.020  1.531
 L04  C8   H81   single    0.970  0.020  1.090
 L04  C8   H82   single    0.970  0.020  1.090
 L04  C9   C10   single    1.502  0.020  1.502
 L04  C9   H91   single    0.970  0.020  1.090
 L04  C9   H92   single    0.970  0.020  1.090
 L04  C10  C11   aromatic  1.393  0.020  1.393
 L04  C10  C15   aromatic  1.392  0.020  1.392
 L04  C11  C12   aromatic  1.386  0.020  1.386
 L04  C11  H11   single    0.930  0.020  1.080
 L04  C12  C13   aromatic  1.396  0.020  1.396
 L04  C12  H12   single    0.930  0.020  1.080
 L04  C13  C14   aromatic  1.395  0.020  1.395
 L04  C14  C15   aromatic  1.387  0.020  1.387
 L04  C14  H14   single    0.930  0.020  1.080
 L04  C15  H15   single    0.930  0.020  1.080
 L04  C16  N18   single    1.348  0.020  1.348
 L04  C16  O17   double    1.223  0.020  1.223
 L04  C17  C41   aromatic  1.381  0.020  1.381
 L04  C17  H17   single    0.930  0.020  1.080
 L04  C18  H181  single    0.970  0.020  1.090
 L04  C18  H182  single    0.970  0.020  1.090
 L04  C19  C20   single    1.536  0.020  1.536
 L04  C19  C27   single    1.527  0.020  1.527
 L04  C19  N18   single    1.438  0.020  1.438
 L04  C19  H19   single    0.970  0.020  1.090
 L04  C20  C21   single    1.529  0.020  1.529
 L04  C20  H201  single    0.970  0.020  1.090
 L04  C20  H202  single    0.970  0.020  1.090
 L04  C21  C22   single    1.526  0.020  1.526
 L04  C21  H21   single    0.970  0.020  1.090
 L04  C22  H221  single    0.970  0.020  1.090
 L04  C22  H222  single    0.970  0.020  1.090
 L04  C22  H223  single    0.970  0.020  1.090
 L04  C23  C24   single    1.523  0.020  1.523
 L04  C23  H231  single    0.970  0.020  1.090
 L04  C23  H232  single    0.970  0.020  1.090
 L04  C24  C25   single    1.525  0.020  1.525
 L04  C24  H241  single    0.970  0.020  1.090
 L04  C24  H242  single    0.970  0.020  1.090
 L04  C25  N1    single    1.443  0.020  1.443
 L04  C25  H251  single    0.970  0.020  1.090
 L04  C25  H252  single    0.970  0.020  1.090
 L04  C26  C29   single    1.479  0.020  1.479
 L04  C26  N1    single    1.353  0.020  1.353
 L04  C26  O1    double    1.221  0.020  1.221
 L04  C27  N29   single    1.353  0.020  1.353
 L04  C27  O28   double    1.217  0.020  1.217
 L04  C28  C36   single    1.496  0.020  1.496
 L04  C28  N1    single    1.448  0.020  1.448
 L04  C28  H281  single    0.970  0.020  1.090
 L04  C28  H282  single    0.970  0.020  1.090
 L04  C29  C36   aromatic  1.385  0.020  1.385
 L04  C29  C37   aromatic  1.385  0.020  1.385
 L04  C30  C31   aromatic  1.396  0.020  1.396
 L04  C30  C35   aromatic  1.397  0.020  1.397
 L04  C30  N29   single    1.400  0.020  1.400
 L04  C31  C32   aromatic  1.389  0.020  1.389
 L04  C31  H31   single    0.930  0.020  1.080
 L04  C32  C33   aromatic  1.387  0.020  1.387
 L04  C32  H32   single    0.930  0.020  1.080
 L04  C33  C34   aromatic  1.389  0.020  1.389
 L04  C33  H33   single    0.930  0.020  1.080
 L04  C34  C35   aromatic  1.384  0.020  1.384
 L04  C34  H34   single    0.930  0.020  1.080
 L04  C35  H35   single    0.930  0.020  1.080
 L04  C36  C38   aromatic  1.384  0.020  1.384
 L04  C37  C40   aromatic  1.388  0.020  1.388
 L04  C37  H37   single    0.930  0.020  1.080
 L04  C38  C39   aromatic  1.391  0.020  1.391
 L04  C38  H38   single    0.930  0.020  1.080
 L04  C39  C40   aromatic  1.395  0.020  1.395
 L04  C39  H39   single    0.930  0.020  1.080
 L04  C40  H40   single    0.930  0.020  1.080
 L04  C41  C42   aromatic  1.381  0.020  1.381
 L04  C41  F1    single    1.343  0.020  1.343
 L04  C42  C43   aromatic  1.386  0.020  1.386
 L04  C42  H42   single    0.930  0.020  1.080
 L04  C43  H43   single    0.930  0.020  1.080
 L04  N18  HN8   single    0.860  0.020  1.020
 L04  N29  HN9   single    0.860  0.020  1.020

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
 L04  H12A  C1   H11A  106.12  3.000
 L04  H12A  C1   C23   108.77  3.000
 L04  H11A  C1   C23   109.38  3.000
 L04  H12A  C1   C2    108.82  3.000
 L04  H11A  C1   C2    109.18  3.000
 L04  C23   C1   C2    114.26  3.000
 L04  H2    C2   C18   108.86  3.000
 L04  H2    C2   C3    108.82  3.000
 L04  C18   C2   C3    111.18  3.000
 L04  H2    C2   C1    107.67  3.000
 L04  C18   C2   C1    109.12  3.000
 L04  C3    C2   C1    111.10  3.000
 L04  O5    C3   O4    126.15  3.000
 L04  O5    C3   C2    117.69  3.000
 L04  O4    C3   C2    116.16  3.000
 L04  H43A  C4   H42A  107.73  3.000
 L04  H43A  C4   H41   107.60  3.000
 L04  H42A  C4   H41   107.66  3.000
 L04  H43A  C4   C21   111.02  3.000
 L04  H42A  C4   C21   111.65  3.000
 L04  H41   C4   C21   111.00  3.000
 L04  C43   C5   C13   120.91  3.000
 L04  C43   C5   C6    118.11  3.000
 L04  C13   C5   C6    120.98  3.000
 L04  H6    C6   C17   118.70  3.000
 L04  H6    C6   C5    119.90  3.000
 L04  C17   C6   C5    121.39  3.000
 L04  H7    C7   C18   108.03  3.000
 L04  H7    C7   C16   108.73  3.000
 L04  C18   C7   C16   106.91  3.000
 L04  H7    C7   C8    108.56  3.000
 L04  C18   C7   C8    112.82  3.000
 L04  C16   C7   C8    111.66  3.000
 L04  H82   C8   H81   106.79  3.000
 L04  H82   C8   C9    109.81  3.000
 L04  H81   C8   C9    108.22  3.000
 L04  H82   C8   C7    109.88  3.000
 L04  H81   C8   C7    108.18  3.000
 L04  C9    C8   C7    113.71  3.000
 L04  H92   C9   H91   106.75  3.000
 L04  H92   C9   C10   109.81  3.000
 L04  H91   C9   C10   109.44  3.000
 L04  H92   C9   C8    109.23  3.000
 L04  H91   C9   C8    110.24  3.000
 L04  C10   C9   C8    111.27  3.000
 L04  C15   C10  C11   117.83  3.000
 L04  C15   C10  C9    121.32  3.000
 L04  C11   C10  C9    120.81  3.000
 L04  H11   C11  C12   119.24  3.000
 L04  H11   C11  C10   119.56  3.000
 L04  C12   C11  C10   121.20  3.000
 L04  H12   C12  C13   119.96  3.000
 L04  H12   C12  C11   119.10  3.000
 L04  C13   C12  C11   120.92  3.000
 L04  C14   C13  C12   117.93  3.000
 L04  C14   C13  C5    120.98  3.000
 L04  C12   C13  C5    121.10  3.000
 L04  H14   C14  C15   119.18  3.000
 L04  H14   C14  C13   119.89  3.000
 L04  C15   C14  C13   120.91  3.000
 L04  H15   C15  C14   119.16  3.000
 L04  H15   C15  C10   119.63  3.000
 L04  C14   C15  C10   121.21  3.000
 L04  O17   C16  N18   123.06  3.000
 L04  O17   C16  C7    122.32  3.000
 L04  N18   C16  C7    114.56  3.000
 L04  H17   C17  C41   120.65  3.000
 L04  H17   C17  C6    120.75  3.000
 L04  C41   C17  C6    118.60  3.000
 L04  H182  C18  H181  106.52  3.000
 L04  H182  C18  C7    108.90  3.000
 L04  H181  C18  C7    108.45  3.000
 L04  H182  C18  C2    108.79  3.000
 L04  H181  C18  C2    108.54  3.000
 L04  C7    C18  C2    115.29  3.000
 L04  H19   C19  N18   107.15  3.000
 L04  H19   C19  C27   109.59  3.000
 L04  N18   C19  C27   109.69  3.000
 L04  H19   C19  C20   109.87  3.000
 L04  N18   C19  C20   111.91  3.000
 L04  C27   C19  C20   108.61  3.000
 L04  H202  C20  H201  106.37  3.000
 L04  H202  C20  C21   109.24  3.000
 L04  H201  C20  C21   109.12  3.000
 L04  H202  C20  C19   108.48  3.000
 L04  H201  C20  C19   108.52  3.000
 L04  C21   C20  C19   114.78  3.000
 L04  H21   C21  C22   108.37  3.000
 L04  H21   C21  C20   108.20  3.000
 L04  C22   C21  C20   112.44  3.000
 L04  H21   C21  C4    107.72  3.000
 L04  C22   C21  C4    110.51  3.000
 L04  C20   C21  C4    109.45  3.000
 L04  H223  C22  H222  107.17  3.000
 L04  H223  C22  H221  107.52  3.000
 L04  H222  C22  H221  108.05  3.000
 L04  H223  C22  C21   110.64  3.000
 L04  H222  C22  C21   112.30  3.000
 L04  H221  C22  C21   110.94  3.000
 L04  H232  C23  H231  106.20  3.000
 L04  H232  C23  C24   109.25  3.000
 L04  H231  C23  C24   109.44  3.000
 L04  H232  C23  C1    109.91  3.000
 L04  H231  C23  C1    109.66  3.000
 L04  C24   C23  C1    112.20  3.000
 L04  H242  C24  H241  106.53  3.000
 L04  H242  C24  C25   109.55  3.000
 L04  H241  C24  C25   109.11  3.000
 L04  H242  C24  C23   109.39  3.000
 L04  H241  C24  C23   109.75  3.000
 L04  C25   C24  C23   112.33  3.000
 L04  H252  C25  H251  106.85  3.000
 L04  H252  C25  N1    108.30  3.000
 L04  H251  C25  N1    108.18  3.000
 L04  H252  C25  C24   110.17  3.000
 L04  H251  C25  C24   110.17  3.000
 L04  N1    C25  C24   112.95  3.000
 L04  O1    C26  N1    126.46  3.000
 L04  O1    C26  C29   127.54  3.000
 L04  N1    C26  C29   106.00  3.000
 L04  O28   C27  N29   124.96  3.000
 L04  O28   C27  C19   121.52  3.000
 L04  N29   C27  C19   113.47  3.000
 L04  H282  C28  H281  107.35  3.000
 L04  H282  C28  N1    111.11  3.000
 L04  H281  C28  N1    111.55  3.000
 L04  H282  C28  C36   112.20  3.000
 L04  H281  C28  C36   112.07  3.000
 L04  N1    C28  C36   102.62  3.000
 L04  C37   C29  C36   121.92  3.000
 L04  C37   C29  C26   129.29  3.000
 L04  C36   C29  C26   108.79  3.000
 L04  N29   C30  C35   116.45  3.000
 L04  N29   C30  C31   124.42  3.000
 L04  C35   C30  C31   119.13  3.000
 L04  H31   C31  C32   119.40  3.000
 L04  H31   C31  C30   121.14  3.000
 L04  C32   C31  C30   119.47  3.000
 L04  H32   C32  C33   119.90  3.000
 L04  H32   C32  C31   118.68  3.000
 L04  C33   C32  C31   121.42  3.000
 L04  H33   C33  C34   120.58  3.000
 L04  H33   C33  C32   120.46  3.000
 L04  C34   C33  C32   118.96  3.000
 L04  H34   C34  C35   119.29  3.000
 L04  H34   C34  C33   120.39  3.000
 L04  C35   C34  C33   120.32  3.000
 L04  H35   C35  C34   119.64  3.000
 L04  H35   C35  C30   119.65  3.000
 L04  C34   C35  C30   120.71  3.000
 L04  C38   C36  C29   120.58  3.000
 L04  C38   C36  C28   130.54  3.000
 L04  C29   C36  C28   108.88  3.000
 L04  H37   C37  C40   121.11  3.000
 L04  H37   C37  C29   121.14  3.000
 L04  C40   C37  C29   117.75  3.000
 L04  H38   C38  C39   120.66  3.000
 L04  H38   C38  C36   121.37  3.000
 L04  C39   C38  C36   117.97  3.000
 L04  H39   C39  C40   119.31  3.000
 L04  H39   C39  C38   119.42  3.000
 L04  C40   C39  C38   121.27  3.000
 L04  H40   C40  C39   119.50  3.000
 L04  H40   C40  C37   119.98  3.000
 L04  C39   C40  C37   120.51  3.000
 L04  F1    C41  C42   119.00  3.000
 L04  F1    C41  C17   119.09  3.000
 L04  C42   C41  C17   121.91  3.000
 L04  H42   C42  C43   120.74  3.000
 L04  H42   C42  C41   120.61  3.000
 L04  C43   C42  C41   118.64  3.000
 L04  H43   C43  C42   118.63  3.000
 L04  H43   C43  C5    119.99  3.000
 L04  C42   C43  C5    121.36  3.000
 L04  C28   N1   C26   113.69  3.000
 L04  C28   N1   C25   121.90  3.000
 L04  C26   N1   C25   124.13  3.000
 L04  HN8   N18  C19   117.28  3.000
 L04  HN8   N18  C16   118.29  3.000
 L04  C19   N18  C16   124.31  3.000
 L04  HN9   N29  C30   114.43  3.000
 L04  HN9   N29  C27   115.81  3.000
 L04  C30   N29  C27   129.76  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
 L04  CONST_01  C41   C17  C6   C5      0.00   0.0  0
 L04  CONST_02  C11   C12  C13  C5    180.00   0.0  0
 L04  CONST_03  C15   C14  C13  C5    180.00   0.0  0
 L04  CONST_04  C41   C42  C43  C5      0.00   0.0  0
 L04  CONST_07  C42   C43  C5   C6      0.00   0.0  0
 L04  CONST_08  C42   C41  C17  C6      0.00   0.0  0
 L04  CONST_09  C13   C12  C11  C10     0.00   0.0  0
 L04  CONST_10  C13   C14  C15  C10     0.00   0.0  0
 L04  CONST_11  C14   C15  C10  C11     0.00   0.0  0
 L04  CONST_12  C14   C13  C12  C11     0.00   0.0  0
 L04  CONST_13  C15   C10  C11  C12     0.00   0.0  0
 L04  CONST_15  C15   C14  C13  C12     0.00   0.0  0
 L04  CONST_16  C17   C6   C5   C13   180.00   0.0  0
 L04  CONST_17  C42   C43  C5   C13   180.00   0.0  0
 L04  CONST_19  C43   C5   C6   C17     0.00   0.0  0
 L04  CONST_20  C43   C42  C41  C17     0.00   0.0  0
 L04  CONST_21  C39   C38  C36  C29     0.00   0.0  0
 L04  CONST_22  C39   C40  C37  C29     0.00   0.0  0
 L04  CONST_23  C33   C32  C31  C30     0.00   0.0  0
 L04  CONST_24  C33   C34  C35  C30     0.00   0.0  0
 L04  CONST_25  C34   C35  C30  C31     0.00   0.0  0
 L04  CONST_26  C34   C33  C32  C31     0.00   0.0  0
 L04  CONST_27  C35   C30  C31  C32     0.00   0.0  0
 L04  CONST_28  C35   C34  C33  C32     0.00   0.0  0
 L04  CONST_29  C40   C37  C29  C36     0.00   0.0  0
 L04  CONST_30  C40   C39  C38  C36     0.00   0.0  0
 L04  CONST_31  C38   C36  C29  C37     0.00   0.0  0
 L04  CONST_32  C38   C39  C40  C37     0.00   0.0  0
 L04  CONST_33  C29   C26  N1   C28     0.00   0.0  0
 L04  CONST_34  F1    C41  C17  C6    180.00   0.0  0
 L04  CONST_35  C12   C11  C10  C9    180.00   0.0  0
 L04  CONST_36  C14   C15  C10  C9    180.00   0.0  0
 L04  CONST_37  N29   C30  C31  C32   180.00   0.0  0
 L04  CONST_38  N29   C30  C35  C34   180.00   0.0  0
 L04  CONST_39  F1    C41  C42  C43   180.00   0.0  0
 L04  CONST_40  C29   C26  N1   C25   180.00   0.0  0
 L04  CONST_41  O1    C26  N1   C28   180.00   0.0  0
 L04  CONST_42  H17   C17  C6   C5    180.00   0.0  0
 L04  CONST_43  H12   C12  C13  C5      0.00   0.0  0
 L04  CONST_44  H14   C14  C13  C5      0.00   0.0  0
 L04  CONST_45  H42   C42  C43  C5    180.00   0.0  0
 L04  CONST_46  H43   C43  C5   C6    180.00   0.0  0
 L04  CONST_47  H15   C15  C10  C11   180.00   0.0  0
 L04  CONST_48  H6    C6   C5   C13     0.00   0.0  0
 L04  CONST_49  H11   C11  C12  C13   180.00   0.0  0
 L04  CONST_50  H37   C37  C29  C26     0.00   0.0  0
 L04  CONST_51  H38   C38  C36  C28     0.00   0.0  0
 L04  CONST_52  H40   C40  C37  C29   180.00   0.0  0
 L04  CONST_53  H32   C32  C31  C30   180.00   0.0  0
 L04  CONST_54  H34   C34  C35  C30   180.00   0.0  0
 L04  CONST_55  H35   C35  C30  C31   180.00   0.0  0
 L04  CONST_56  H33   C33  C32  C31   180.00   0.0  0
 L04  CONST_57  H31   C31  C32  C33   180.00   0.0  0
 L04  CONST_58  H39   C39  C38  C36   180.00   0.0  0
 L04  CONST_59  C31   C30  N29  C27     0.00   0.0  0
 L04  CONST_60  C35   C30  N29  C27   180.00   0.0  0
 L04  CONST_61  O1    C26  N1   C25     0.00   0.0  0
 L04  CONST_62  HN9   N29  C30  C31   180.00   0.0  0
 L04  CONST_63  C30   N29  C27  C19   180.00   0.0  0
 L04  CONST_64  O28   C27  N29  C30     0.00   0.0  0
 L04  CONST_65  C19   N18  C16  C7    180.00   0.0  0
 L04  CONST_66  O17   C16  N18  C19     0.00   0.0  0
 L04  CONST_67  HN8   N18  C16  C7      0.00   0.0  0
 L04  Var_01    H281  C28  N1   C26   118.51  30.0  1
 L04  Var_02    C11   C10  C9   C8     85.13  30.0  2
 L04  Var_03    C26   N1   C25  C24   -92.76  30.0  3
 L04  Var_04    C10   C9   C8   C7    177.27  30.0  3
 L04  Var_05    N1    C25  C24  C23  -177.90  30.0  3
 L04  Var_06    C25   C24  C23  C1   -179.30  30.0  3
 L04  Var_07    C24   C23  C1   C2   -175.72  30.0  3
 L04  Var_08    C19   C20  C21  C4    175.97  30.0  3
 L04  Var_09    H221  C22  C21  C4     66.04  30.0  3
 L04  Var_10    H41   C4   C21  C20  -177.14  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
 L04  chir_01  C2   C1   C3   C18  positiv
 L04  chir_02  C7   C8   C16  C18  negativ
 L04  chir_03  C19  N18  C20  C27  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
 L04  plan-1  C5   0.020
 L04  plan-1  C6   0.020
 L04  plan-1  C13  0.020
 L04  plan-1  C17  0.020
 L04  plan-1  C41  0.020
 L04  plan-1  C42  0.020
 L04  plan-1  C43  0.020
 L04  plan-1  F1   0.020
 L04  plan-1  H6   0.020
 L04  plan-1  H17  0.020
 L04  plan-1  H42  0.020
 L04  plan-1  H43  0.020
 L04  plan-2  C25  0.020
 L04  plan-2  C26  0.020
 L04  plan-2  C28  0.020
 L04  plan-2  C29  0.020
 L04  plan-2  C36  0.020
 L04  plan-2  C37  0.020
 L04  plan-2  C38  0.020
 L04  plan-2  C39  0.020
 L04  plan-2  C40  0.020
 L04  plan-2  N1   0.020
 L04  plan-2  H37  0.020
 L04  plan-2  H38  0.020
 L04  plan-2  H39  0.020
 L04  plan-2  H40  0.020
 L04  plan-2  O1   0.020
 L04  plan-3  C2   0.020
 L04  plan-3  C3   0.020
 L04  plan-3  O4   0.020
 L04  plan-3  O5   0.020
 L04  plan-4  C5   0.020
 L04  plan-4  C9   0.020
 L04  plan-4  C10  0.020
 L04  plan-4  C11  0.020
 L04  plan-4  C12  0.020
 L04  plan-4  C13  0.020
 L04  plan-4  C14  0.020
 L04  plan-4  C15  0.020
 L04  plan-4  H11  0.020
 L04  plan-4  H12  0.020
 L04  plan-4  H14  0.020
 L04  plan-4  H15  0.020
 L04  plan-5  C30  0.020
 L04  plan-5  C31  0.020
 L04  plan-5  C32  0.020
 L04  plan-5  C33  0.020
 L04  plan-5  C34  0.020
 L04  plan-5  C35  0.020
 L04  plan-5  H31  0.020
 L04  plan-5  H32  0.020
 L04  plan-5  H33  0.020
 L04  plan-5  H34  0.020
 L04  plan-5  H35  0.020
 L04  plan-5  N29  0.020
 L04  plan-6  C7   0.020
 L04  plan-6  C16  0.020
 L04  plan-6  C19  0.020
 L04  plan-6  N18  0.020
 L04  plan-6  O17  0.020
 L04  plan-6  HN8  0.020
 L04  plan-7  C19  0.020
 L04  plan-7  C27  0.020
 L04  plan-7  C30  0.020
 L04  plan-7  O28  0.020
 L04  plan-7  HN9  0.020
 L04  plan-7  N29  0.020

