# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  1 09:57:59 2021
#   Inital geometry file: a 241 line input string
#   Ligand name: a 2 line input string
#   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  100  52  .  2022-03-22  2022-11-17
;
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  -0.426  33.0233  37.6222  23.7215
 L04  C2    C  CH1   0  -0.359  32.7048  36.4591  24.6596
 L04  C3    C  C     0   0.551  32.4577  36.8580  26.0988
 L04  C4    C  CH3   0  -0.652  36.3626  41.0921  21.4600
 L04  C5    C  CR6   0   0.079  38.5323  31.0655  30.4196
 L04  C6    C  CR16  0  -0.294  39.1793  31.4554  31.5936
 L04  C7    C  CH1   0  -0.383  35.2160  35.8257  24.8944
 L04  C8    C  CH2   0  -0.421  35.9977  34.8344  25.7709
 L04  C9    C  CH2   0  -0.525  35.5712  34.9071  27.2378
 L04  C10   C  CR6   0   0.132  36.3235  33.9204  28.0839
 L04  C11   C  CR16  0  -0.295  35.8799  32.6070  28.2186
 L04  C12   C  CR16  0  -0.296  36.5912  31.6836  28.9682
 L04  C13   C  CR6   0   0.076  37.7774  32.0426  29.6104
 L04  C14   C  CR16  0  -0.296  38.2235  33.3574  29.4718
 L04  C15   C  CR16  0  -0.298  37.5077  34.2782  28.7225
 L04  C16   C  C     0   0.578  35.9820  35.9980  23.5964
 L04  C17   C  CR16  0  -0.397  39.8898  30.5463  32.3621
 L04  C18   C  CH2   0  -0.461  33.7762  35.3523  24.6339
 L04  C19   C  CH1   0  -0.245  37.4587  37.4595  22.3255
 L04  C20   C  CH2   0  -0.429  37.5275  38.9628  22.0439
 L04  C21   C  CH1   0  -0.237  36.1796  39.5944  21.6842
 L04  C22   C  CH3   0  -0.670  35.5453  38.9408  20.4613
 L04  C23   C  CH2   0  -0.416  31.8742  38.6105  23.5634
 L04  C24   C  CH2   0  -0.446  32.2361  39.7809  22.6585
 L04  C25   C  CH2   0  -0.305  31.1295  40.8237  22.5450
 L04  C26   C  CR5   0   0.547  28.7821  40.0528  22.7236
 L04  C27   C  C     0   0.558  38.8546  36.9056  22.6316
 L04  C28   C  CH2   0  -0.278  29.7822  39.9362  20.6040
 L04  C29   C  CR56  0  -0.070  27.7973  39.4950  21.7716
 L04  C30   C  CR6   0   0.378  40.9048  36.2038  21.4000
 L04  C31   C  CR16  0  -0.350  41.3855  36.0117  20.1019
 L04  C32   C  CR16  0  -0.244  42.6744  35.5560  19.8865
 L04  C33   C  CR16  0  -0.272  43.5116  35.2818  20.9606
 L04  C34   C  CR16  0  -0.244  43.0351  35.4740  22.2486
 L04  C35   C  CR16  0  -0.319  41.7440  35.9310  22.4814
 L04  C36   C  CR56  0   0.088  28.3790  39.4251  20.5169
 L04  C37   C  CR16  0  -0.302  26.4943  39.0833  21.9987
 L04  C38   C  CR16  0  -0.320  27.6646  38.9394  19.4356
 L04  C39   C  CR16  0  -0.243  26.3548  38.5256  19.6518
 L04  C40   C  CR16  0  -0.260  25.7735  38.5943  20.9184
 L04  C41   C  CR6   0   0.515  39.9488  29.2307  31.9455
 L04  C42   C  CR16  0  -0.397  39.3226  28.8016  30.7916
 L04  C43   C  CR16  0  -0.294  38.6182  29.7261  30.0354
 L04  N1    N  NR5   0  -0.499  29.9015  40.2972  22.0008
 L04  N18   N  NH1   0  -0.624  36.5739  37.1934  23.4232
 L04  O1    O  O     0  -0.485  28.6251  40.2591  23.9165
 L04  O4    O  O     0  -0.450  31.7379  36.2415  26.8474
 L04  O5    O  OH1   0  -0.587  33.1484  37.9237  26.4883
 L04  O17   O  O     0  -0.491  36.0735  35.0970  22.7747
 L04  O28   O  O     0  -0.452  39.2397  36.7314  23.7706
 L04  F1    F  F     0  -0.315  40.6352  28.3441  32.6844
 L04  H11A  H  HCH2  0   0.227  33.9181  38.1500  24.0585
 L04  H12A  H  HCH2  0   0.237  33.2706  37.2051  22.7400
 L04  H2    H  HCH1  0   0.277  31.7728  35.9925  24.3272
 L04  H41   H  HCH3  0   0.228  35.4090  41.5729  21.2351
 L04  H42A  H  HCH3  0   0.227  36.7797  41.5823  22.3413
 L04  H43A  H  HCH3  0   0.217  37.0371  41.2844  20.6221
 L04  H6    H  HCR6  0   0.265  39.1158  32.4817  31.9320
 L04  H7    H  HCH1  0   0.259  35.2022  36.7815  25.4266
 L04  H81   H  HCH2  0   0.243  35.8620  33.8183  25.3902
 L04  H82   H  HCH2  0   0.250  37.0681  35.0525  25.7083
 L04  H91   H  HCH2  0   0.248  35.7449  35.9212  27.6072
 L04  H92   H  HCH2  0   0.245  34.4972  34.7206  27.3284
 L04  H11   H  HCR6  0   0.248  34.9549  32.3040  27.7417
 L04  H12   H  HCR6  0   0.252  36.2021  30.6784  29.0734
 L04  H14   H  HCR6  0   0.252  39.1498  33.6654  29.9407
 L04  H15   H  HCR6  0   0.248  37.8793  35.2923  28.6326
 L04  H17   H  HCR6  0   0.281  40.3803  30.8575  33.2748
 L04  H181  H  HCH2  0   0.255  33.5026  34.5821  25.3596
 L04  H182  H  HCH2  0   0.266  33.7263  34.8577  23.6620
 L04  H19   H  HCH1  0   0.283  37.0702  36.9467  21.4424
 L04  H201  H  HCH2  0   0.248  37.9503  39.4722  22.9164
 L04  H202  H  HCH2  0   0.245  38.2291  39.1319  21.2217
 L04  H21   H  HCH1  0   0.229  35.4986  39.4646  22.5320
 L04  H221  H  HCH3  0   0.230  35.2667  37.9011  20.6381
 L04  H222  H  HCH3  0   0.234  34.6350  39.4683  20.1725
 L04  H223  H  HCH3  0   0.221  36.2261  38.9624  19.6064
 L04  H231  H  HCH2  0   0.223  31.0053  38.0829  23.1587
 L04  H232  H  HCH2  0   0.222  31.5697  39.0006  24.5392
 L04  H241  H  HCH2  0   0.236  33.1230  40.2885  23.0494
 L04  H242  H  HCH2  0   0.227  32.5134  39.4157  21.6641
 L04  H251  H  HCH2  0   0.255  30.9057  41.2382  23.5283
 L04  H252  H  HCH2  0   0.254  31.4636  41.6526  21.9155
 L04  H281  H  HCH2  0   0.269  30.5125  39.1719  20.3216
 L04  H282  H  HCH2  0   0.272  29.9492  40.8025  19.9569
 L04  H31   H  HCR6  0   0.270  40.7425  36.2205  19.2548
 L04  H32   H  HCR6  0   0.261  43.0232  35.4148  18.8719
 L04  H33   H  HCR6  0   0.256  44.5187  34.9240  20.7936
 L04  H34   H  HCR6  0   0.258  43.6734  35.2665  23.0979
 L04  H35   H  HCR6  0   0.280  41.4056  36.0685  23.4947
 L04  H37   H  HCR6  0   0.260  26.0535  39.1407  22.9860
 L04  H38   H  HCR6  0   0.260  28.1045  38.8814  18.4480
 L04  H39   H  HCR6  0   0.265  25.7747  38.1431  18.8220
 L04  H40   H  HCR6  0   0.263  24.7526  38.2635  21.0564
 L04  H42   H  HCR6  0   0.281  39.3898  27.7672  30.4810
 L04  H43   H  HCR6  0   0.265  38.1444  29.3951  29.1203
 L04  HN8   H  HNH1  0   0.401  36.5482  37.8590  24.1794
 L04  HN9   H  HNH1  0   0.417  39.1184  36.8153  20.6387
 L04  HO5   H  HOH1  0   0.480  32.9788  38.1025  27.4260
 L04  N29   N  NH1   0  -0.742  39.5887  36.6640  21.5191

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    1.528  0.020  1.528
 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    1.514  0.020  1.514
 L04  C2   C18   single    1.541  0.020  1.541
 L04  C2   H2    single    0.970  0.020  1.090
 L04  C3   O4    double    1.208  0.020  1.208
 L04  C3   O5    single    1.328  0.020  1.328
 L04  C4   C21   single    1.525  0.020  1.525
 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  1.386  0.020  1.386
 L04  C6   H6    single    0.930  0.020  1.080
 L04  C7   C8    single    1.537  0.020  1.537
 L04  C7   C16   single    1.517  0.020  1.517
 L04  C7   C18   single    1.538  0.020  1.538
 L04  C7   H7    single    0.970  0.020  1.090
 L04  C8   C9    single    1.529  0.020  1.529
 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  1.386  0.020  1.386
 L04  C14  H14   single    0.930  0.020  1.080
 L04  C15  H15   single    0.930  0.020  1.080
 L04  C16  N18   single    1.345  0.020  1.345
 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    1.531  0.020  1.531
 L04  C19  C27   single    1.533  0.020  1.533
 L04  C19  N18   single    1.435  0.020  1.435
 L04  C19  H19   single    0.970  0.020  1.090
 L04  C20  C21   single    1.531  0.020  1.531
 L04  C20  H201  single    0.970  0.020  1.090
 L04  C20  H202  single    0.970  0.020  1.090
 L04  C21  C22   single    1.525  0.020  1.525
 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    1.355  0.020  1.355
 L04  C26  O1    double    1.221  0.020  1.221
 L04  C27  N29   single    1.355  0.020  1.355
 L04  C27  O28   double    1.215  0.020  1.215
 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  1.397  0.020  1.397
 L04  C30  C35   aromatic  1.396  0.020  1.396
 L04  C30  N29   single    1.399  0.020  1.399
 L04  C31  C32   aromatic  1.384  0.020  1.384
 L04  C31  H31   single    0.930  0.020  1.080
 L04  C32  C33   aromatic  1.389  0.020  1.389
 L04  C32  H32   single    0.930  0.020  1.080
 L04  C33  C34   aromatic  1.387  0.020  1.387
 L04  C33  H33   single    0.930  0.020  1.080
 L04  C34  C35   aromatic  1.389  0.020  1.389
 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  1.387  0.020  1.387
 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
 L04  O5   HO5   single    0.850  0.020  0.980

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  106.00  3.000
 L04  H12A  C1   C23   108.93  3.000
 L04  H11A  C1   C23   109.66  3.000
 L04  H12A  C1   C2    107.91  3.000
 L04  H11A  C1   C2    110.44  3.000
 L04  C23   C1   C2    113.59  3.000
 L04  H2    C2   C18   106.32  3.000
 L04  H2    C2   C3    105.20  3.000
 L04  C18   C2   C3    108.58  3.000
 L04  H2    C2   C1    108.40  3.000
 L04  C18   C2   C1    113.06  3.000
 L04  C3    C2   C1    114.66  3.000
 L04  O5    C3   O4    122.53  3.000
 L04  O5    C3   C2    113.91  3.000
 L04  O4    C3   C2    123.51  3.000
 L04  H43A  C4   H42A  107.71  3.000
 L04  H43A  C4   H41   107.68  3.000
 L04  H42A  C4   H41   107.61  3.000
 L04  H43A  C4   C21   111.07  3.000
 L04  H42A  C4   C21   111.60  3.000
 L04  H41   C4   C21   110.98  3.000
 L04  C43   C5   C13   121.04  3.000
 L04  C43   C5   C6    118.09  3.000
 L04  C13   C5   C6    120.87  3.000
 L04  H6    C6   C17   118.59  3.000
 L04  H6    C6   C5    120.03  3.000
 L04  C17   C6   C5    121.37  3.000
 L04  H7    C7   C18   109.85  3.000
 L04  H7    C7   C16   108.87  3.000
 L04  C18   C7   C16   111.27  3.000
 L04  H7    C7   C8    107.00  3.000
 L04  C18   C7   C8    111.97  3.000
 L04  C16   C7   C8    107.72  3.000
 L04  H82   C8   H81   106.66  3.000
 L04  H82   C8   C9    108.56  3.000
 L04  H81   C8   C9    110.09  3.000
 L04  H82   C8   C7    109.66  3.000
 L04  H81   C8   C7    109.74  3.000
 L04  C9    C8   C7    111.99  3.000
 L04  H92   C9   H91   106.64  3.000
 L04  H92   C9   C10   109.46  3.000
 L04  H91   C9   C10   109.85  3.000
 L04  H92   C9   C8    110.19  3.000
 L04  H91   C9   C8    108.90  3.000
 L04  C10   C9   C8    111.68  3.000
 L04  C15   C10  C11   117.96  3.000
 L04  C15   C10  C9    121.04  3.000
 L04  C11   C10  C9    120.97  3.000
 L04  H11   C11  C12   119.32  3.000
 L04  H11   C11  C10   119.53  3.000
 L04  C12   C11  C10   121.15  3.000
 L04  H12   C12  C13   119.96  3.000
 L04  H12   C12  C11   119.12  3.000
 L04  C13   C12  C11   120.90  3.000
 L04  C14   C13  C12   117.93  3.000
 L04  C14   C13  C5    120.97  3.000
 L04  C12   C13  C5    121.10  3.000
 L04  H14   C14  C15   119.13  3.000
 L04  H14   C14  C13   119.90  3.000
 L04  C15   C14  C13   120.96  3.000
 L04  H15   C15  C14   119.29  3.000
 L04  H15   C15  C10   119.61  3.000
 L04  C14   C15  C10   121.10  3.000
 L04  O17   C16  N18   122.36  3.000
 L04  O17   C16  C7    121.95  3.000
 L04  N18   C16  C7    115.68  3.000
 L04  H17   C17  C41   120.60  3.000
 L04  H17   C17  C6    120.75  3.000
 L04  C41   C17  C6    118.64  3.000
 L04  H182  C18  H181  105.10  3.000
 L04  H182  C18  C7    109.46  3.000
 L04  H181  C18  C7    109.81  3.000
 L04  H182  C18  C2    107.97  3.000
 L04  H181  C18  C2    108.73  3.000
 L04  C7    C18  C2    115.28  3.000
 L04  H19   C19  N18   108.19  3.000
 L04  H19   C19  C27   108.40  3.000
 L04  N18   C19  C27   109.99  3.000
 L04  H19   C19  C20   109.15  3.000
 L04  N18   C19  C20   110.52  3.000
 L04  C27   C19  C20   110.53  3.000
 L04  H202  C20  H201  106.22  3.000
 L04  H202  C20  C21   108.91  3.000
 L04  H201  C20  C21   109.57  3.000
 L04  H202  C20  C19   108.60  3.000
 L04  H201  C20  C19   109.12  3.000
 L04  C21   C20  C19   114.12  3.000
 L04  H21   C21  C22   108.14  3.000
 L04  H21   C21  C20   108.45  3.000
 L04  C22   C21  C20   112.19  3.000
 L04  H21   C21  C4    107.74  3.000
 L04  C22   C21  C4    110.67  3.000
 L04  C20   C21  C4    109.51  3.000
 L04  H223  C22  H222  107.65  3.000
 L04  H223  C22  H221  107.74  3.000
 L04  H222  C22  H221  106.89  3.000
 L04  H223  C22  C21   111.08  3.000
 L04  H222  C22  C21   110.62  3.000
 L04  H221  C22  C21   112.64  3.000
 L04  H232  C23  H231  106.31  3.000
 L04  H232  C23  C24   108.78  3.000
 L04  H231  C23  C24   109.85  3.000
 L04  H232  C23  C1    110.40  3.000
 L04  H231  C23  C1    108.93  3.000
 L04  C24   C23  C1    112.39  3.000
 L04  H242  C24  H241  105.90  3.000
 L04  H242  C24  C25   110.14  3.000
 L04  H241  C24  C25   107.31  3.000
 L04  H242  C24  C23   110.08  3.000
 L04  H241  C24  C23   109.68  3.000
 L04  C25   C24  C23   113.41  3.000
 L04  H252  C25  H251  107.09  3.000
 L04  H252  C25  N1    108.64  3.000
 L04  H251  C25  N1    107.71  3.000
 L04  H252  C25  C24   109.86  3.000
 L04  H251  C25  C24   109.99  3.000
 L04  N1    C25  C24   113.34  3.000
 L04  O1    C26  N1    126.66  3.000
 L04  O1    C26  C29   127.38  3.000
 L04  N1    C26  C29   105.95  3.000
 L04  O28   C27  N29   124.93  3.000
 L04  O28   C27  C19   121.85  3.000
 L04  N29   C27  C19   113.21  3.000
 L04  H282  C28  H281  107.37  3.000
 L04  H282  C28  N1    111.14  3.000
 L04  H281  C28  N1    111.61  3.000
 L04  H282  C28  C36   112.29  3.000
 L04  H281  C28  C36   111.86  3.000
 L04  N1    C28  C36   102.64  3.000
 L04  C37   C29  C36   121.92  3.000
 L04  C37   C29  C26   129.27  3.000
 L04  C36   C29  C26   108.82  3.000
 L04  N29   C30  C35   124.32  3.000
 L04  N29   C30  C31   116.60  3.000
 L04  C35   C30  C31   119.08  3.000
 L04  H31   C31  C32   119.62  3.000
 L04  H31   C31  C30   119.69  3.000
 L04  C32   C31  C30   120.68  3.000
 L04  H32   C32  C33   120.32  3.000
 L04  H32   C32  C31   119.29  3.000
 L04  C33   C32  C31   120.39  3.000
 L04  H33   C33  C34   120.61  3.000
 L04  H33   C33  C32   120.46  3.000
 L04  C34   C33  C32   118.93  3.000
 L04  H34   C34  C35   118.66  3.000
 L04  H34   C34  C33   119.97  3.000
 L04  C35   C34  C33   121.37  3.000
 L04  H35   C35  C34   119.45  3.000
 L04  H35   C35  C30   121.00  3.000
 L04  C34   C35  C30   119.55  3.000
 L04  C38   C36  C29   120.58  3.000
 L04  C38   C36  C28   130.51  3.000
 L04  C29   C36  C28   108.90  3.000
 L04  H37   C37  C40   121.13  3.000
 L04  H37   C37  C29   121.11  3.000
 L04  C40   C37  C29   117.75  3.000
 L04  H38   C38  C39   120.57  3.000
 L04  H38   C38  C36   121.45  3.000
 L04  C39   C38  C36   117.98  3.000
 L04  H39   C39  C40   119.35  3.000
 L04  H39   C39  C38   119.39  3.000
 L04  C40   C39  C38   121.26  3.000
 L04  H40   C40  C39   119.59  3.000
 L04  H40   C40  C37   119.90  3.000
 L04  C39   C40  C37   120.51  3.000
 L04  F1    C41  C42   119.10  3.000
 L04  F1    C41  C17   118.99  3.000
 L04  C42   C41  C17   121.90  3.000
 L04  H42   C42  C43   120.82  3.000
 L04  H42   C42  C41   120.57  3.000
 L04  C43   C42  C41   118.60  3.000
 L04  H43   C43  C42   118.66  3.000
 L04  H43   C43  C5    119.94  3.000
 L04  C42   C43  C5    121.39  3.000
 L04  C28   N1   C26   113.68  3.000
 L04  C28   N1   C25   121.68  3.000
 L04  C26   N1   C25   124.61  3.000
 L04  HN8   N18  C19   117.86  3.000
 L04  HN8   N18  C16   118.63  3.000
 L04  C19   N18  C16   122.32  3.000
 L04  HO5   O5   C3    109.91  3.000
 L04  HN9   N29  C30   114.40  3.000
 L04  HN9   N29  C27   115.92  3.000
 L04  C30   N29  C27   129.66  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   180.00   0.0  0
 L04  CONST_60  C35   C30  N29  C27     0.00   0.0  0
 L04  CONST_61  O1    C26  N1   C25     0.00   0.0  0
 L04  CONST_62  HN9   N29  C30  C31     0.00   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  CONST_68  HO5   O5   C3   C2    180.00   0.0  0
 L04  Var_01    H281  C28  N1   C26  -119.20  30.0  1
 L04  Var_02    C11   C10  C9   C8    -86.16  30.0  2
 L04  Var_03    C26   N1   C25  C24   106.26  30.0  3
 L04  Var_04    C10   C9   C8   C7    179.08  30.0  3
 L04  Var_05    N1    C25  C24  C23   -60.41  30.0  3
 L04  Var_06    C25   C24  C23  C1   -176.83  30.0  3
 L04  Var_07    C24   C23  C1   C2    178.18  30.0  3
 L04  Var_08    C19   C20  C21  C4    178.60  30.0  2
 L04  Var_09    H221  C22  C21  C4   -171.67  30.0  3
 L04  Var_10    H41   C4   C21  C20  -178.07  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  O1   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-3  C2   0.020
 L04  plan-3  C3   0.020
 L04  plan-3  O4   0.020
 L04  plan-3  O5   0.020
 L04  plan-3  HO5  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

