# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun  4 11:27:13 2020
#   Inital geometry file: a 242 line input string
#   Ligand name: methyl {(5S,8S,10S,11S,14S)-8-benzyl-5-tert-butyl-10-hydroxy-15,15-dimethyl-3,6,13-trioxo-11-[4-(pyridin-3-yl)benzyl]-2-oxa-4,7,12-triazahexadecan-14-yl}carbamate (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)N[C@H](C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccc(cc1)c2cccnc2)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc3ccccc3)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
 LK0  LK0  'methyl {(5S,8S,10S,11S,14S)-8-benzyl-5-tert-butyl-10-hydroxy-15,15-dimethyl-3,6,13-trioxo-11-[4-(pyridin-3-yl)benzyl]-2-oxa-4,7,12-triazahexadecan-14-yl}carbamate (non-preferred name)'  peptide  104  51  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LK0
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
 LK0  C24   C  C     0   0.766   -7.3066   0.0252  -1.1852
 LK0  O31   O  O     0  -0.517   -7.2858  -1.1864  -1.2477
 LK0  O25   O  O2    0  -0.480   -8.4226   0.7419  -1.0180
 LK0  C26   C  CH3   0  -0.417   -9.6355   0.0144  -0.8716
 LK0  N23   N  NH1   0  -0.652   -6.2369   0.8375  -1.2978
 LK0  C22   C  CH1   0  -0.181   -4.8810   0.3460  -1.2771
 LK0  C28   C  CT    0  -0.080   -4.1702   0.4750  -2.6531
 LK0  C29   C  CH3   0  -0.659   -2.8284  -0.2578  -2.6026
 LK0  C30   C  CH3   0  -0.645   -5.0425  -0.2095  -3.7083
 LK0  C50   C  CH3   0  -0.650   -3.9488   1.9348  -3.0456
 LK0  C21   C  C     0   0.585   -4.1656   1.0862  -0.1428
 LK0  O27   O  O     0  -0.476   -4.4118   2.2572   0.0923
 LK0  N1    N  NH1   0  -0.645    1.3204   0.2648   0.2247
 LK0  C4    C  CH2   0  -0.503   -1.2177   0.5375   1.8957
 LK0  C5    C  CH2   0  -0.526    2.0076   2.4870   0.9689
 LK0  C7    C  CH1   0  -0.076   -2.7279   0.7644   1.8379
 LK0  C8    C  CH2   0  -0.528   -3.4461  -0.0054   2.9596
 LK0  C10   C  CR16  0  -0.318   -5.7027  -0.8938   2.2833
 LK0  C13   C  CR16  0  -0.240   -6.9595   1.4171   3.1413
 LK0  C15   C  CR6   0   0.127    3.4389   2.0566   0.8231
 LK0  C17   C  CR16  0  -0.293    5.4659   1.1674   1.7961
 LK0  C20   C  CR16  0  -0.304    4.0351   1.9586  -0.4302
 LK0  C2    C  CH1   0  -0.103    1.0974   1.2782   1.2348
 LK0  C3    C  CH1   0   0.034   -0.3856   1.6656   1.2939
 LK0  N6    N  NH1   0  -0.645   -3.2676   0.3593   0.5499
 LK0  C9    C  CR6   0   0.139   -4.9402   0.1161   2.8629
 LK0  C11   C  CR16  0  -0.234   -7.0765  -0.7553   2.1310
 LK0  C12   C  CR16  0  -0.268   -7.7089   0.4041   2.5554
 LK0  C14   C  CR16  0  -0.292   -5.5882   1.2729   3.2915
 LK0  C16   C  CR16  0  -0.270    4.1789   1.6586   1.9339
 LK0  C18   C  CR6   0   0.073    6.0580   1.0606   0.5370
 LK0  C19   C  CR16  0  -0.286    5.3255   1.4718  -0.5740
 LK0  C44   C  CR6   0  -0.011    7.4231   0.5301   0.3851
 LK0  C45   C  CR16  0  -0.094    7.8434  -0.5871   1.1077
 LK0  N46   N  N     0  -0.400    9.0534  -1.1190   1.0159
 LK0  C47   C  CR16  0  -0.076    9.9208  -0.5578   0.1801
 LK0  C48   C  CR16  0  -0.311    9.6118   0.5493  -0.5951
 LK0  C49   C  CR16  0  -0.198    8.3458   1.1009  -0.4876
 LK0  O51   O  OH1   0  -0.664   -0.8478   2.1029   0.0339
 LK0  N34   N  NH1   0  -0.656    3.7277  -2.0882  -0.6532
 LK0  C33   C  CH1   0  -0.176    2.3512  -1.6828  -0.7965
 LK0  C38   C  CT    0  -0.084    1.3921  -2.8744  -1.0646
 LK0  C39   C  CH3   0  -0.647    1.4505  -3.9324   0.0367
 LK0  C40   C  CH3   0  -0.671   -0.0394  -2.3499  -1.1936
 LK0  C43   C  CH3   0  -0.645    1.7998  -3.5168  -2.3927
 LK0  C32   C  C     0   0.586    1.9843  -0.8838   0.4524
 LK0  O37   O  O     0  -0.478    2.2882  -1.2818   1.5655
 LK0  O41   O  O     0  -0.518    4.4930  -1.2609  -2.6352
 LK0  O36   O  O2    0  -0.477    5.8797  -2.1855  -1.1241
 LK0  C42   C  CH3   0  -0.418    6.9774  -1.9925  -2.0064
 LK0  H26   H  HCH3  0   0.247  -10.4196   0.7593  -0.7689
 LK0  H26A  H  HCH3  0   0.234   -9.8449  -0.6068  -1.7425
 LK0  H26B  H  HCH3  0   0.231   -9.6236  -0.6138   0.0198
 LK0  HN23  H  HNH1  0   0.394   -6.3663   1.8203  -1.1101
 LK0  H22   H  HCH1  0   0.269   -4.9224  -0.7205  -1.0396
 LK0  H29   H  HCH3  0   0.235   -2.9494  -1.2930  -2.2743
 LK0  H29A  H  HCH3  0   0.245   -2.3697  -0.2791  -3.5919
 LK0  H29B  H  HCH3  0   0.209   -2.1112   0.2197  -1.9344
 LK0  H30   H  HCH3  0   0.233   -5.9778   0.3244  -3.8747
 LK0  H30A  H  HCH3  0   0.231   -4.5109  -0.2436  -4.6609
 LK0  H30B  H  HCH3  0   0.228   -5.2835  -1.2355  -3.4248
 LK0  H50   H  HCH3  0   0.228   -3.2275   2.4320  -2.3959
 LK0  H50A  H  HCH3  0   0.231   -3.5623   1.9911  -4.0648
 LK0  H50B  H  HCH3  0   0.228   -4.8765   2.5093  -3.0195
 LK0  HN1   H  HNH1  0   0.393    1.2280   0.5601  -0.7354
 LK0  H4    H  HCH2  0   0.262   -0.9114   0.4327   2.9396
 LK0  H4A   H  HCH2  0   0.246   -0.9772  -0.4196   1.4186
 LK0  H5    H  HCH2  0   0.260    1.8949   3.1898   1.7980
 LK0  H5A   H  HCH2  0   0.254    1.6729   3.0005   0.0644
 LK0  H7    H  HCH1  0   0.269   -2.9458   1.8264   1.9558
 LK0  H8    H  HCH2  0   0.252   -3.1504  -1.0584   2.9184
 LK0  H8A   H  HCH2  0   0.261   -3.0905   0.3853   3.9159
 LK0  H10   H  HCR6  0   0.245   -5.2172  -1.8025   1.9464
 LK0  H13   H  HCR6  0   0.250   -7.4446   2.3228   3.4827
 LK0  H17   H  HCR6  0   0.250    6.0207   0.8802   2.6811
 LK0  H20   H  HCR6  0   0.248    3.4835   2.2600  -1.3129
 LK0  H2    H  HCH1  0   0.269    1.3707   0.8439   2.1976
 LK0  H3    H  HCH1  0   0.245   -0.4680   2.5341   1.9566
 LK0  HN6   H  HNH1  0   0.390   -3.2370  -0.6315   0.3581
 LK0  H11   H  HCR6  0   0.249   -7.6475  -1.5543   1.6765
 LK0  H12   H  HCR6  0   0.247   -8.7793   0.5166   2.4376
 LK0  H14   H  HCR6  0   0.243   -5.0137   2.0719   3.7466
 LK0  H16   H  HCR6  0   0.246    3.7453   1.7342   2.9244
 LK0  H19   H  HCR6  0   0.249    5.7523   1.3865  -1.5657
 LK0  H45   H  HCR6  0   0.258    7.1513  -1.0825   1.7811
 LK0  H47   H  HCR6  0   0.265   10.9051  -1.0091   0.1246
 LK0  H48   H  HCR6  0   0.272   10.3501   0.9743  -1.2609
 LK0  H49   H  HCR6  0   0.269    8.0835   1.9776  -1.0671
 LK0  HO51  H  HOH1  0   0.446   -1.1156   1.3386  -0.4843
 LK0  HN34  H  HNH1  0   0.395    4.0179  -2.4417   0.2456
 LK0  H33   H  HCH1  0   0.271    2.2948  -1.0331  -1.6721
 LK0  H39   H  HCH3  0   0.233    1.0861  -3.5607   0.9933
 LK0  H39A  H  HCH3  0   0.228    0.8274  -4.7832  -0.2451
 LK0  H39B  H  HCH3  0   0.225    2.4635  -4.3107   0.1833
 LK0  H40   H  HCH3  0   0.231   -0.1107  -1.5465  -1.9312
 LK0  H40A  H  HCH3  0   0.240   -0.7041  -3.1517  -1.5194
 LK0  H40B  H  HCH3  0   0.233   -0.4325  -1.9722  -0.2480
 LK0  H43   H  HCH3  0   0.233    2.8067  -3.9334  -2.3492
 LK0  H43A  H  HCH3  0   0.231    1.1192  -4.3346  -2.6364
 LK0  H43B  H  HCH3  0   0.227    1.7663  -2.7996  -3.2151
 LK0  H42   H  HCH3  0   0.239    6.8420  -2.5347  -2.9427
 LK0  H42A  H  HCH3  0   0.230    7.1436  -0.9377  -2.2233
 LK0  H42B  H  HCH3  0   0.244    7.8475  -2.3868  -1.4893
 LK0  C35   C  C     0   0.766    4.6801  -1.7906  -1.5593

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
 LK0  N1   C32   single    1.346  0.020  1.346
 LK0  N1   C2    single    1.448  0.020  1.448
 LK0  N1   HN1   single    0.860  0.020  1.020
 LK0  C3   C4    single    1.525  0.020  1.525
 LK0  C4   C7    single    1.528  0.020  1.528
 LK0  C4   H4    single    0.970  0.020  1.090
 LK0  C4   H4A   single    0.970  0.020  1.090
 LK0  C5   C15   single    1.502  0.020  1.502
 LK0  C5   C2    single    1.536  0.020  1.536
 LK0  C5   H5    single    0.970  0.020  1.090
 LK0  C5   H5A   single    0.970  0.020  1.090
 LK0  C7   C8    single    1.538  0.020  1.538
 LK0  C7   N6    single    1.454  0.020  1.454
 LK0  C7   H7    single    0.970  0.020  1.090
 LK0  C8   C9    single    1.502  0.020  1.502
 LK0  C8   H8    single    0.970  0.020  1.090
 LK0  C8   H8A   single    0.970  0.020  1.090
 LK0  C9   C10   aromatic  1.392  0.020  1.392
 LK0  C10  C11   aromatic  1.389  0.020  1.389
 LK0  C10  H10   single    0.930  0.020  1.080
 LK0  C14  C13   aromatic  1.387  0.020  1.387
 LK0  C13  C12   aromatic  1.390  0.020  1.390
 LK0  C13  H13   single    0.930  0.020  1.080
 LK0  C16  C15   aromatic  1.393  0.020  1.393
 LK0  C15  C20   aromatic  1.391  0.020  1.391
 LK0  C17  C16   aromatic  1.384  0.020  1.384
 LK0  C17  C18   aromatic  1.396  0.020  1.396
 LK0  C17  H17   single    0.930  0.020  1.080
 LK0  C19  C20   aromatic  1.387  0.020  1.387
 LK0  C20  H20   single    0.930  0.020  1.080
 LK0  N6   C21   single    1.347  0.020  1.347
 LK0  C21  O27   double    1.219  0.020  1.219
 LK0  C21  C22   single    1.532  0.020  1.532
 LK0  C22  C28   single    1.554  0.020  1.554
 LK0  C22  N23   single    1.442  0.020  1.442
 LK0  C22  H22   single    0.970  0.020  1.090
 LK0  O31  C24   double    1.213  0.020  1.213
 LK0  N23  C24   single    1.348  0.020  1.348
 LK0  C24  O25   single    1.337  0.020  1.337
 LK0  C26  O25   single    1.422  0.020  1.422
 LK0  C26  H26   single    0.970  0.020  1.090
 LK0  C26  H26A  single    0.970  0.020  1.090
 LK0  C26  H26B  single    0.970  0.020  1.090
 LK0  C30  C28   single    1.531  0.020  1.531
 LK0  C28  C29   single    1.530  0.020  1.530
 LK0  C28  C50   single    1.528  0.020  1.528
 LK0  C2   C3    single    1.534  0.020  1.534
 LK0  C2   H2    single    0.970  0.020  1.090
 LK0  O51  C3    single    1.412  0.020  1.412
 LK0  C3   H3    single    0.970  0.020  1.090
 LK0  N6   HN6   single    0.890  0.020  1.040
 LK0  C9   C14   aromatic  1.393  0.020  1.393
 LK0  C11  C12   aromatic  1.387  0.020  1.387
 LK0  C11  H11   single    0.930  0.020  1.080
 LK0  C12  H12   single    0.930  0.020  1.080
 LK0  C14  H14   single    0.930  0.020  1.080
 LK0  C16  H16   single    0.930  0.020  1.080
 LK0  C44  C18   single    1.472  0.020  1.472
 LK0  C18  C19   aromatic  1.393  0.020  1.393
 LK0  C19  H19   single    0.930  0.020  1.080
 LK0  N23  HN23  single    0.860  0.020  1.020
 LK0  C29  H29   single    0.970  0.020  1.090
 LK0  C29  H29A  single    0.970  0.020  1.090
 LK0  C29  H29B  single    0.970  0.020  1.090
 LK0  C30  H30   single    0.970  0.020  1.090
 LK0  C30  H30A  single    0.970  0.020  1.090
 LK0  C30  H30B  single    0.970  0.020  1.090
 LK0  C33  C32   single    1.527  0.020  1.527
 LK0  C32  O37   double    1.221  0.020  1.221
 LK0  C33  N34   single    1.442  0.020  1.442
 LK0  C33  C38   single    1.553  0.020  1.553
 LK0  C33  H33   single    0.970  0.020  1.090
 LK0  C35  N34   single    1.348  0.020  1.348
 LK0  N34  HN34  single    0.860  0.020  1.020
 LK0  O41  C35   double    1.214  0.020  1.214
 LK0  C35  O36   single    1.336  0.020  1.336
 LK0  C42  O36   single    1.421  0.020  1.421
 LK0  C39  C38   single    1.528  0.020  1.528
 LK0  C38  C40   single    1.530  0.020  1.530
 LK0  C38  C43   single    1.531  0.020  1.531
 LK0  C39  H39   single    0.970  0.020  1.090
 LK0  C39  H39A  single    0.970  0.020  1.090
 LK0  C39  H39B  single    0.970  0.020  1.090
 LK0  C40  H40   single    0.970  0.020  1.090
 LK0  C40  H40A  single    0.970  0.020  1.090
 LK0  C40  H40B  single    0.970  0.020  1.090
 LK0  C42  H42   single    0.970  0.020  1.090
 LK0  C42  H42A  single    0.970  0.020  1.090
 LK0  C42  H42B  single    0.970  0.020  1.090
 LK0  C43  H43   single    0.970  0.020  1.090
 LK0  C43  H43A  single    0.970  0.020  1.090
 LK0  C43  H43B  single    0.970  0.020  1.090
 LK0  C45  C44   aromatic  1.395  0.020  1.395
 LK0  C44  C49   aromatic  1.392  0.020  1.392
 LK0  N46  C45   aromatic  1.325  0.020  1.325
 LK0  C45  H45   single    0.930  0.020  1.080
 LK0  N46  C47   aromatic  1.329  0.020  1.329
 LK0  C47  C48   aromatic  1.386  0.020  1.386
 LK0  C47  H47   single    0.930  0.020  1.080
 LK0  C48  C49   aromatic  1.385  0.020  1.385
 LK0  C48  H48   single    0.930  0.020  1.080
 LK0  C49  H49   single    0.930  0.020  1.080
 LK0  C50  H50   single    0.970  0.020  1.090
 LK0  C50  H50A  single    0.970  0.020  1.090
 LK0  C50  H50B  single    0.970  0.020  1.090
 LK0  O51  HO51  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
 LK0  N23   C24  O25   110.48  3.000
 LK0  O25   C24  O31   123.78  3.000
 LK0  N23   C24  O31   125.73  3.000
 LK0  C26   O25  C24   116.79  3.000
 LK0  H26B  C26  H26A  109.08  3.000
 LK0  H26B  C26  H26   109.00  3.000
 LK0  H26A  C26  H26   109.13  3.000
 LK0  H26B  C26  O25   111.69  3.000
 LK0  H26A  C26  O25   111.91  3.000
 LK0  H26   C26  O25   105.94  3.000
 LK0  HN23  N23  C22   116.73  3.000
 LK0  HN23  N23  C24   118.02  3.000
 LK0  C22   N23  C24   122.65  3.000
 LK0  H22   C22  C21   109.16  3.000
 LK0  H22   C22  C28   106.89  3.000
 LK0  C21   C22  C28   113.70  3.000
 LK0  H22   C22  N23   107.45  3.000
 LK0  C28   C22  N23   112.89  3.000
 LK0  C21   C22  N23   106.56  3.000
 LK0  C50   C28  C30   109.44  3.000
 LK0  C50   C28  C29   109.82  3.000
 LK0  C30   C28  C29   107.96  3.000
 LK0  C50   C28  C22   111.91  3.000
 LK0  C29   C28  C22   109.40  3.000
 LK0  C30   C28  C22   108.22  3.000
 LK0  H29B  C29  H29A  106.72  3.000
 LK0  H29B  C29  H29   107.68  3.000
 LK0  H29A  C29  H29   107.49  3.000
 LK0  H29B  C29  C28   112.79  3.000
 LK0  H29A  C29  C28   110.39  3.000
 LK0  H29   C29  C28   111.51  3.000
 LK0  H30B  C30  H30A  107.75  3.000
 LK0  H30B  C30  H30   108.10  3.000
 LK0  H30A  C30  H30   107.46  3.000
 LK0  H30B  C30  C28   111.54  3.000
 LK0  H30A  C30  C28   109.77  3.000
 LK0  H30   C30  C28   112.04  3.000
 LK0  H50B  C50  H50A  107.23  3.000
 LK0  H50B  C50  H50   107.93  3.000
 LK0  H50A  C50  H50   107.37  3.000
 LK0  H50B  C50  C28   111.94  3.000
 LK0  H50A  C50  C28   109.91  3.000
 LK0  H50   C50  C28   112.23  3.000
 LK0  N6    C21  O27   123.61  3.000
 LK0  O27   C21  C22   120.83  3.000
 LK0  N6    C21  C22   115.55  3.000
 LK0  HN1   N1   C32   117.13  3.000
 LK0  HN1   N1   C2    116.42  3.000
 LK0  C32   N1   C2    123.72  3.000
 LK0  H4A   C4   H4    105.69  3.000
 LK0  H4A   C4   C3    110.75  3.000
 LK0  H4    C4   C3    107.15  3.000
 LK0  H4A   C4   C7    109.27  3.000
 LK0  H4    C4   C7    109.10  3.000
 LK0  C3    C4   C7    114.48  3.000
 LK0  H5A   C5   H5    107.11  3.000
 LK0  H5A   C5   C2    109.37  3.000
 LK0  H5    C5   C2    108.28  3.000
 LK0  H5A   C5   C15   110.26  3.000
 LK0  H5    C5   C15   110.87  3.000
 LK0  C2    C5   C15   110.86  3.000
 LK0  H7    C7   N6    107.03  3.000
 LK0  H7    C7   C8    108.38  3.000
 LK0  N6    C7   C8    109.47  3.000
 LK0  H7    C7   C4    109.75  3.000
 LK0  N6    C7   C4    111.03  3.000
 LK0  C8    C7   C4    111.07  3.000
 LK0  H8A   C8   H8    106.80  3.000
 LK0  H8A   C8   C9    110.56  3.000
 LK0  H8    C8   C9    110.13  3.000
 LK0  H8A   C8   C7    107.90  3.000
 LK0  H8    C8   C7    109.14  3.000
 LK0  C9    C8   C7    112.14  3.000
 LK0  H10   C10  C11   119.51  3.000
 LK0  H10   C10  C9    119.50  3.000
 LK0  C11   C10  C9    121.00  3.000
 LK0  H13   C13  C14   119.73  3.000
 LK0  H13   C13  C12   120.07  3.000
 LK0  C14   C13  C12   120.20  3.000
 LK0  C16   C15  C20   118.07  3.000
 LK0  C20   C15  C5    121.07  3.000
 LK0  C16   C15  C5    120.72  3.000
 LK0  H17   C17  C18   119.96  3.000
 LK0  H17   C17  C16   119.27  3.000
 LK0  C18   C17  C16   120.76  3.000
 LK0  H20   C20  C19   119.13  3.000
 LK0  H20   C20  C15   119.74  3.000
 LK0  C19   C20  C15   121.13  3.000
 LK0  H2    C2   C3    107.98  3.000
 LK0  H2    C2   C5    108.52  3.000
 LK0  C3    C2   C5    112.38  3.000
 LK0  H2    C2   N1    107.36  3.000
 LK0  C3    C2   N1    110.64  3.000
 LK0  C5    C2   N1    109.79  3.000
 LK0  H3    C3   O51   105.65  3.000
 LK0  H3    C3   C2    107.23  3.000
 LK0  O51   C3   C2    111.13  3.000
 LK0  H3    C3   C4    107.85  3.000
 LK0  O51   C3   C4    113.74  3.000
 LK0  C2    C3   C4    110.84  3.000
 LK0  HN6   N6   C7    115.49  3.000
 LK0  HN6   N6   C21   116.88  3.000
 LK0  C7    N6   C21   123.55  3.000
 LK0  C14   C9   C10   118.41  3.000
 LK0  C14   C9   C8    120.65  3.000
 LK0  C10   C9   C8    120.86  3.000
 LK0  H11   C11  C12   120.34  3.000
 LK0  H11   C11  C10   119.62  3.000
 LK0  C12   C11  C10   120.04  3.000
 LK0  H12   C12  C11   120.28  3.000
 LK0  H12   C12  C13   120.22  3.000
 LK0  C11   C12  C13   119.50  3.000
 LK0  H14   C14  C9    119.64  3.000
 LK0  H14   C14  C13   119.51  3.000
 LK0  C9    C14  C13   120.85  3.000
 LK0  H16   C16  C17   119.18  3.000
 LK0  H16   C16  C15   119.76  3.000
 LK0  C17   C16  C15   121.06  3.000
 LK0  C44   C18  C19   120.78  3.000
 LK0  C19   C18  C17   118.29  3.000
 LK0  C44   C18  C17   120.93  3.000
 LK0  H19   C19  C18   119.99  3.000
 LK0  H19   C19  C20   119.30  3.000
 LK0  C18   C19  C20   120.69  3.000
 LK0  C49   C44  C45   116.95  3.000
 LK0  C49   C44  C18   122.10  3.000
 LK0  C45   C44  C18   120.95  3.000
 LK0  H45   C45  N46   116.24  3.000
 LK0  H45   C45  C44   119.66  3.000
 LK0  N46   C45  C44   124.10  3.000
 LK0  C47   N46  C45   118.05  3.000
 LK0  H47   C47  C48   120.40  3.000
 LK0  H47   C47  N46   116.68  3.000
 LK0  C48   C47  N46   122.92  3.000
 LK0  H48   C48  C49   121.03  3.000
 LK0  H48   C48  C47   120.39  3.000
 LK0  C49   C48  C47   118.58  3.000
 LK0  H49   C49  C48   120.14  3.000
 LK0  H49   C49  C44   120.44  3.000
 LK0  C48   C49  C44   119.41  3.000
 LK0  HO51  O51  C3    109.03  3.000
 LK0  HN34  N34  C35   118.24  3.000
 LK0  HN34  N34  C33   117.50  3.000
 LK0  C35   N34  C33   123.07  3.000
 LK0  H33   C33  C32   109.39  3.000
 LK0  H33   C33  C38   106.63  3.000
 LK0  C32   C33  C38   113.21  3.000
 LK0  H33   C33  N34   107.24  3.000
 LK0  C38   C33  N34   113.02  3.000
 LK0  C32   C33  N34   107.16  3.000
 LK0  C43   C38  C40   108.66  3.000
 LK0  C43   C38  C39   108.94  3.000
 LK0  C40   C38  C39   109.51  3.000
 LK0  C43   C38  C33   107.89  3.000
 LK0  C40   C38  C33   109.23  3.000
 LK0  C39   C38  C33   112.53  3.000
 LK0  H39B  C39  H39A  107.12  3.000
 LK0  H39B  C39  H39   108.11  3.000
 LK0  H39A  C39  H39   107.56  3.000
 LK0  H39B  C39  C38   111.86  3.000
 LK0  H39A  C39  C38   109.37  3.000
 LK0  H39   C39  C38   112.58  3.000
 LK0  H40B  C40  H40A  107.07  3.000
 LK0  H40B  C40  H40   107.87  3.000
 LK0  H40A  C40  H40   107.39  3.000
 LK0  H40B  C40  C38   112.49  3.000
 LK0  H40A  C40  C38   110.07  3.000
 LK0  H40   C40  C38   111.71  3.000
 LK0  H43B  C43  H43A  107.75  3.000
 LK0  H43B  C43  H43   108.02  3.000
 LK0  H43A  C43  H43   107.36  3.000
 LK0  H43B  C43  C38   111.70  3.000
 LK0  H43A  C43  C38   110.00  3.000
 LK0  H43   C43  C38   111.82  3.000
 LK0  O37   C32  C33   121.02  3.000
 LK0  O37   C32  N1    123.74  3.000
 LK0  C33   C32  N1    115.25  3.000
 LK0  C42   O36  C35   116.82  3.000
 LK0  H42B  C42  H42A  108.90  3.000
 LK0  H42B  C42  H42   109.13  3.000
 LK0  H42A  C42  H42   109.23  3.000
 LK0  H42B  C42  O36   105.90  3.000
 LK0  H42A  C42  O36   111.89  3.000
 LK0  H42   C42  O36   111.69  3.000
 LK0  O36   C35  O41   123.80  3.000
 LK0  O36   C35  N34   110.51  3.000
 LK0  O41   C35  N34   125.68  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
 LK0  CONST_01  C13  C14  C9   C10     0.00   0.0  0
 LK0  CONST_02  C13  C12  C11  C10     0.00   0.0  0
 LK0  CONST_03  C18  C17  C16  C15     0.00   0.0  0
 LK0  CONST_04  C18  C19  C20  C15     0.00   0.0  0
 LK0  CONST_05  C20  C15  C16  C17     0.00   0.0  0
 LK0  CONST_08  C20  C19  C18  C17     0.00   0.0  0
 LK0  CONST_09  C44  C18  C19  C20   180.00   0.0  0
 LK0  CONST_10  C12  C11  C10  C9      0.00   0.0  0
 LK0  CONST_11  C12  C13  C14  C9      0.00   0.0  0
 LK0  CONST_12  C14  C9   C10  C11     0.00   0.0  0
 LK0  CONST_13  C14  C13  C12  C11     0.00   0.0  0
 LK0  CONST_14  C19  C20  C15  C16     0.00   0.0  0
 LK0  CONST_15  C44  C18  C17  C16   180.00   0.0  0
 LK0  CONST_16  C19  C18  C17  C16     0.00   0.0  0
 LK0  CONST_17  N46  C45  C44  C18   180.00   0.0  0
 LK0  CONST_18  C48  C49  C44  C18   180.00   0.0  0
 LK0  CONST_21  C47  N46  C45  C44     0.00   0.0  0
 LK0  CONST_22  C47  C48  C49  C44     0.00   0.0  0
 LK0  CONST_23  C48  C49  C44  C45     0.00   0.0  0
 LK0  CONST_24  C48  C47  N46  C45     0.00   0.0  0
 LK0  CONST_25  C49  C44  C45  N46     0.00   0.0  0
 LK0  CONST_26  C49  C48  C47  N46     0.00   0.0  0
 LK0  CONST_27  C17  C16  C15  C5    180.00   0.0  0
 LK0  CONST_28  C19  C20  C15  C5    180.00   0.0  0
 LK0  CONST_29  C11  C10  C9   C8    180.00   0.0  0
 LK0  CONST_30  C13  C14  C9   C8    180.00   0.0  0
 LK0  CONST_31  H14  C14  C9   C10   180.00   0.0  0
 LK0  CONST_32  H12  C12  C11  C10   180.00   0.0  0
 LK0  CONST_33  H11  C11  C12  C13   180.00   0.0  0
 LK0  CONST_34  H17  C17  C16  C15   180.00   0.0  0
 LK0  CONST_35  H19  C19  C20  C15   180.00   0.0  0
 LK0  CONST_36  H16  C16  C15  C20   180.00   0.0  0
 LK0  CONST_37  H13  C13  C14  C9    180.00   0.0  0
 LK0  CONST_38  H10  C10  C11  C12   180.00   0.0  0
 LK0  CONST_39  H20  C20  C15  C16   180.00   0.0  0
 LK0  CONST_40  H45  C45  C44  C18     0.00   0.0  0
 LK0  CONST_41  H49  C49  C44  C18     0.00   0.0  0
 LK0  CONST_42  H48  C48  C49  C44   180.00   0.0  0
 LK0  CONST_43  H47  C47  N46  C45   180.00   0.0  0
 LK0  CONST_46  C33  C32  N1   C2    180.00   0.0  0
 LK0  CONST_47  O37  C32  N1   C2      0.00   0.0  0
 LK0  CONST_48  HN6  N6   C21  C22     0.00   0.0  0
 LK0  CONST_49  HN1  N1   C32  C33     0.00   0.0  0
 LK0  Var_01    C10  C9   C8   C7     98.81  30.0  2
 LK0  Var_02    C2   C5   C15  C20   102.31  30.0  2
 LK0  Var_03    C22  N23  C24  O31   -11.18  30.0  1
 LK0  Var_04    N23  C24  O25  C26  -179.43  30.0  1
 LK0  Var_05    O41  C35  N34  C33    -6.57  30.0  1
 LK0  Var_06    H26  C26  O25  C24  -178.89  30.0  3
 LK0  Var_07    H30  C30  C28  C22    67.70  30.0  3
 LK0  Var_08    H29  C29  C28  C22    53.90  30.0  3
 LK0  Var_09    H50  C50  C28  C22    67.53  30.0  3
 LK0  Var_10    H39  C39  C38  C33    65.48  30.0  3
 LK0  Var_11    H40  C40  C38  C33    52.91  30.0  3
 LK0  Var_12    H43  C43  C38  C33    63.21  30.0  3
 LK0  Var_13    H42  C42  O36  C35   -60.29  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
 LK0  chir_01  C22  C21  C28  N23  positiv
 LK0  chir_02  C7   N6   C4   C8   positiv
 LK0  chir_03  C2   N1   C5   C3   negativ
 LK0  chir_04  C3   O51  C2   C4   positiv
 LK0  chir_05  C33  N34  C32  C38  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 LK0  plan-1  C8   0.020
 LK0  plan-1  C10  0.020
 LK0  plan-1  C13  0.020
 LK0  plan-1  C9   0.020
 LK0  plan-1  C11  0.020
 LK0  plan-1  C12  0.020
 LK0  plan-1  C14  0.020
 LK0  plan-1  H10  0.020
 LK0  plan-1  H13  0.020
 LK0  plan-1  H11  0.020
 LK0  plan-1  H12  0.020
 LK0  plan-1  H14  0.020
 LK0  plan-2  N34  0.020
 LK0  plan-2  O41  0.020
 LK0  plan-2  O36  0.020
 LK0  plan-2  C35  0.020
 LK0  plan-3  C5   0.020
 LK0  plan-3  C15  0.020
 LK0  plan-3  C17  0.020
 LK0  plan-3  C20  0.020
 LK0  plan-3  C16  0.020
 LK0  plan-3  C18  0.020
 LK0  plan-3  C19  0.020
 LK0  plan-3  C44  0.020
 LK0  plan-3  H17  0.020
 LK0  plan-3  H20  0.020
 LK0  plan-3  H16  0.020
 LK0  plan-3  H19  0.020
 LK0  plan-4  C18  0.020
 LK0  plan-4  C44  0.020
 LK0  plan-4  C45  0.020
 LK0  plan-4  N46  0.020
 LK0  plan-4  C47  0.020
 LK0  plan-4  C48  0.020
 LK0  plan-4  C49  0.020
 LK0  plan-4  H45  0.020
 LK0  plan-4  H47  0.020
 LK0  plan-4  H48  0.020
 LK0  plan-4  H49  0.020
 LK0  plan-5  C22  0.020
 LK0  plan-5  C21  0.020
 LK0  plan-5  O27  0.020
 LK0  plan-5  C7   0.020
 LK0  plan-5  N6   0.020
 LK0  plan-5  HN6  0.020
 LK0  plan-6  N1   0.020
 LK0  plan-6  C2   0.020
 LK0  plan-6  C33  0.020
 LK0  plan-6  C32  0.020
 LK0  plan-6  O37  0.020
 LK0  plan-6  HN1  0.020
 LK0  plan-7  C24  0.020
 LK0  plan-7  O31  0.020
 LK0  plan-7  O25  0.020
 LK0  plan-7  N23  0.020

