# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu May 28 08:07:32 2020
#   Inital geometry file: a 204 line input string
#   Ligand name: (3aS,4R,5S,6R,8R,9R,9aR,10R)-6-ethyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl {[(3S)-1-(L-valyl)piperidin-3-yl]sulfanyl}acetate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@]1(C)C[C@@H](OC(=O)CS[C@H]2CCCN(C2)C(=O)[C@@H](N)C(C)C)[C@]3(C)[C@H](C)CC[C@]4(CCC(=O)[C@@H]34)[C@@H](C)[C@@H]1O
#
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
 3LK  3LK  '(3aS,4R,5S,6R,8R,9R,9aR,10R)-6-ethyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl {[(3S)-1-(L-valyl)piperidin-3-yl]sulfanyl}acetate'  ligand  94  40  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_3LK
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
 3LK  C4   C  CR15  0  -0.366    4.8023   0.8963   0.6348
 3LK  C14  C  CH1   0   0.095    2.4624   0.0496   0.2101
 3LK  C5   C  CT    0  -0.094    3.3303   1.3254   0.4031
 3LK  C6   C  CH1   0  -0.216    3.3218   2.2280  -0.8606
 3LK  C11  C  CH1   0   0.099    4.8353  -2.1301   0.4828
 3LK  C7   C  CH2   0  -0.432    3.9807   1.5325  -2.0532
 3LK  C8   C  CH2   0  -0.434    5.3983   1.0588  -1.7665
 3LK  C9   C  CR5   0  -0.078    5.5230   0.1565  -0.5248
 3LK  C10  C  CH1   0  -0.281    5.0462  -1.2906  -0.8176
 3LK  C12  C  CT    0  -0.098    3.3604  -2.3683   0.8827
 3LK  C13  C  CH2   0  -0.492    2.6562  -1.0491   1.2671
 3LK  N1   N  NT    0  -0.464   -6.3447   0.4070  -0.8126
 3LK  C3   C  CR5   0   0.425    5.8184   1.9793   1.0027
 3LK  O4   O  O     0  -0.433    0.4217  -0.6627  -1.5435
 3LK  C29  C  CH1   0  -0.194   -8.5578   0.0005   0.2898
 3LK  C30  C  CH1   0  -0.241   -8.5827  -0.0293   1.8313
 3LK  C31  C  CH3   0  -0.672   -7.5334   0.9094   2.4202
 3LK  C19  C  CH2   0  -0.424    2.6022  -3.1122  -0.2332
 3LK  C20  C  CH3   0  -0.670    1.2196  -3.6285   0.1503
 3LK  C18  C  CH3   0  -0.654    3.3579  -3.2111   2.1692
 3LK  O3   O  O2    0  -0.468    1.0793   0.4652   0.2864
 3LK  C15  C  CH3   0  -0.678    2.8095   2.0885   1.6295
 3LK  C16  C  CH3   0  -0.672    1.9778   2.8171  -1.2894
 3LK  C17  C  CH3   0  -0.677    5.9874  -1.9953  -1.8014
 3LK  C28  C  C     0   0.572   -7.1882  -0.4611  -0.2099
 3LK  C26  C  CH2   0  -0.316   -6.5035   1.8489  -0.9331
 3LK  C27  C  CH2   0  -0.290   -5.0874  -0.0762  -1.3589
 3LK  C24  C  CH2   0  -0.423   -4.0040   2.0993  -0.7655
 3LK  C25  C  CH2   0  -0.438   -5.3553   2.5753  -0.2450
 3LK  C23  C  CH1   0  -0.389   -3.9050   0.5847  -0.6532
 3LK  C22  C  CH2   0  -0.686   -1.1755   0.5684  -0.2448
 3LK  O2   O  OH1   0  -0.665    5.4439  -3.4045   0.4157
 3LK  O1   O  O     0  -0.396    5.6159   3.0486   1.5256
 3LK  S    S  S2    0   0.012   -2.3912  -0.0899  -1.4085
 3LK  C1   C  CH2   0  -0.444    6.9908   0.1501  -0.0524
 3LK  C2   C  CH2   0  -0.563    7.2022   1.4903   0.6350
 3LK  O5   O  O     0  -0.508   -6.9033  -1.6455  -0.0682
 3LK  N2   N  NH2   0  -0.791   -9.5265  -0.8569  -0.3773
 3LK  C32  C  CH3   0  -0.665   -9.9652   0.3341   2.3621
 3LK  H1   H  HCR5  0   0.293    4.8429   0.2598   1.5323
 3LK  H2   H  HCH1  0   0.249    2.6188  -0.3463  -0.7886
 3LK  H3   H  HCH1  0   0.229    3.9510   3.0854  -0.5945
 3LK  H4   H  HCH1  0   0.204    5.2888  -1.5865   1.3235
 3LK  H5   H  HCH2  0   0.216    3.3586   0.6975  -2.3927
 3LK  H6   H  HCH2  0   0.240    4.0077   2.2299  -2.8951
 3LK  H7   H  HCH2  0   0.245    5.8056   0.5535  -2.6443
 3LK  H8   H  HCH2  0   0.233    6.0316   1.9441  -1.6375
 3LK  H9   H  HCH1  0   0.233    4.0996  -1.2353  -1.3556
 3LK  H10  H  HCH2  0   0.251    3.1575  -0.6436   2.1513
 3LK  H11  H  HCH2  0   0.259    1.6640  -1.3248   1.6279
 3LK  H12  H  HCH1  0   0.244   -8.7871   1.0188  -0.0257
 3LK  H13  H  HCH1  0   0.223   -8.3499  -1.0530   2.1459
 3LK  H14  H  HCH3  0   0.220   -7.7193   1.9432   2.1175
 3LK  H15  H  HCH3  0   0.239   -7.5561   0.8789   3.5102
 3LK  H16  H  HCH3  0   0.230   -6.5189   0.6523   2.1109
 3LK  H17  H  HCH2  0   0.225    2.4975  -2.4673  -1.1090
 3LK  H18  H  HCH3  0   0.224    1.2747  -4.4311   0.8855
 3LK  H19  H  HCH3  0   0.215    0.5815  -2.8476   0.5651
 3LK  H20  H  HCH3  0   0.224    4.0275  -2.7779   2.9165
 3LK  H21  H  HCH3  0   0.225    2.3623  -3.2455   2.6148
 3LK  H22  H  HCH3  0   0.235    3.6721  -4.2386   1.9924
 3LK  H23  H  HCH3  0   0.251    3.3634   3.0073   1.7876
 3LK  H24  H  HCH3  0   0.238    1.7612   2.3563   1.5245
 3LK  H25  H  HCH3  0   0.227    2.9020   1.4905   2.5392
 3LK  H26  H  HCH3  0   0.234    1.4064   3.2319  -0.4601
 3LK  H27  H  HCH3  0   0.233    2.1591   3.6304  -1.9943
 3LK  H28  H  HCH3  0   0.213    1.3498   2.0959  -1.8129
 3LK  H29  H  HCH3  0   0.244    5.5754  -2.9565  -2.1034
 3LK  H30  H  HCH3  0   0.234    6.1110  -1.4061  -2.7084
 3LK  H31  H  HCH3  0   0.218    6.9867  -2.1735  -1.4012
 3LK  H32  H  HCH2  0   0.247   -6.5223   2.1096  -1.9966
 3LK  H33  H  HCH2  0   0.268   -7.4471   2.1733  -0.5090
 3LK  H34  H  HCH2  0   0.278   -5.0429  -1.1567  -1.2583
 3LK  H35  H  HCH2  0   0.251   -5.0569   0.1633  -2.4283
 3LK  H36  H  HCH2  0   0.230   -3.8862   2.3849  -1.8155
 3LK  H37  H  HCH2  0   0.255   -3.2001   2.5855  -0.2101
 3LK  H38  H  HCH2  0   0.251   -5.4653   3.6487  -0.4106
 3LK  H39  H  HCH2  0   0.233   -5.4166   2.4111   0.8344
 3LK  H40  H  HCH1  0   0.277   -3.9166   0.2846   0.4003
 3LK  H41  H  HCH2  0   0.309   -1.4332   0.2844   0.7785
 3LK  H42  H  HCH2  0   0.305   -1.1469   1.6602  -0.2777
 3LK  H43  H  HOH1  0   0.448    6.3977  -3.2887   0.4125
 3LK  H44  H  HCH2  0   0.243    7.1508  -0.6625   0.6614
 3LK  H45  H  HCH2  0   0.253    7.6849  -0.0056  -0.8789
 3LK  H46  H  HCH2  0   0.277    7.6706   2.2310  -0.0176
 3LK  H47  H  HCH2  0   0.285    7.8254   1.4325   1.5296
 3LK  H48  H  HNH2  0   0.341   -9.4397  -1.8057  -0.0337
 3LK  H49  H  HNH2  0   0.355  -10.4636  -0.5524  -0.1489
 3LK  H51  H  HCH3  0   0.226  -10.7368  -0.3552   2.0175
 3LK  H52  H  HCH3  0   0.234   -9.9764   0.3080   3.4526
 3LK  H53  H  HCH3  0   0.218  -10.2516   1.3428   2.0540
 3LK  H50  H  HCH2  0   0.230    3.2059  -3.9612  -0.5629
 3LK  H54  H  HCH3  0   0.231    0.7078  -4.0256  -0.7266
 3LK  C21  C  C     0   0.613    0.1916   0.0368  -0.5901

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
 3LK  O2   C11  single  1.414  0.020  1.414
 3LK  C17  C10  single  1.533  0.020  1.533
 3LK  C20  C19  single  1.525  0.020  1.525
 3LK  C31  C30  single  1.526  0.020  1.526
 3LK  C19  C12  single  1.541  0.020  1.541
 3LK  C11  C10  single  1.562  0.020  1.562
 3LK  C11  C12  single  1.547  0.020  1.547
 3LK  C10  C9   single  1.551  0.020  1.551
 3LK  C32  C30  single  1.525  0.020  1.525
 3LK  C18  C12  single  1.538  0.020  1.538
 3LK  C30  C29  single  1.542  0.020  1.542
 3LK  C12  C13  single  1.544  0.020  1.544
 3LK  C1   C9   single  1.542  0.020  1.542
 3LK  C1   C2   single  1.521  0.020  1.521
 3LK  C9   C8   single  1.540  0.020  1.540
 3LK  C9   C4   single  1.553  0.020  1.553
 3LK  O4   C21  double  1.205  0.020  1.205
 3LK  C8   C7   single  1.522  0.020  1.522
 3LK  O5   C28  double  1.226  0.020  1.226
 3LK  C29  C28  single  1.529  0.020  1.529
 3LK  C29  N2   single  1.455  0.020  1.455
 3LK  C13  C14  single  1.537  0.020  1.537
 3LK  C7   C6   single  1.530  0.020  1.530
 3LK  C24  C25  single  1.524  0.020  1.524
 3LK  C24  C23  single  1.522  0.020  1.522
 3LK  C28  N1   single  1.352  0.020  1.352
 3LK  C14  O3   single  1.446  0.020  1.446
 3LK  C14  C5   single  1.555  0.020  1.555
 3LK  C21  O3   single  1.319  0.020  1.319
 3LK  C21  C22  single  1.507  0.020  1.507
 3LK  S    C23  single  1.821  0.020  1.821
 3LK  S    C22  single  1.807  0.020  1.807
 3LK  C2   C3   single  1.513  0.020  1.513
 3LK  C25  C26  single  1.523  0.020  1.523
 3LK  C4   C5   single  1.551  0.020  1.551
 3LK  C4   C3   single  1.530  0.020  1.530
 3LK  N1   C26  single  1.456  0.020  1.456
 3LK  N1   C27  single  1.454  0.020  1.454
 3LK  C23  C27  single  1.527  0.020  1.527
 3LK  C5   C6   single  1.553  0.020  1.553
 3LK  C5   C15  single  1.535  0.020  1.535
 3LK  C6   C16  single  1.529  0.020  1.529
 3LK  C3   O1   double  1.207  0.020  1.207
 3LK  C4   H1   single  0.970  0.020  1.090
 3LK  C14  H2   single  0.970  0.020  1.090
 3LK  C6   H3   single  0.970  0.020  1.090
 3LK  C11  H4   single  0.970  0.020  1.090
 3LK  C7   H5   single  0.970  0.020  1.090
 3LK  C7   H6   single  0.970  0.020  1.090
 3LK  C8   H7   single  0.970  0.020  1.090
 3LK  C8   H8   single  0.970  0.020  1.090
 3LK  C10  H9   single  0.970  0.020  1.090
 3LK  C13  H10  single  0.970  0.020  1.090
 3LK  C13  H11  single  0.970  0.020  1.090
 3LK  C29  H12  single  0.970  0.020  1.090
 3LK  C30  H13  single  0.970  0.020  1.090
 3LK  C31  H14  single  0.970  0.020  1.090
 3LK  C31  H15  single  0.970  0.020  1.090
 3LK  C31  H16  single  0.970  0.020  1.090
 3LK  C19  H17  single  0.970  0.020  1.090
 3LK  C20  H18  single  0.970  0.020  1.090
 3LK  C20  H19  single  0.970  0.020  1.090
 3LK  C18  H20  single  0.970  0.020  1.090
 3LK  C18  H21  single  0.970  0.020  1.090
 3LK  C18  H22  single  0.970  0.020  1.090
 3LK  C15  H23  single  0.970  0.020  1.090
 3LK  C15  H24  single  0.970  0.020  1.090
 3LK  C15  H25  single  0.970  0.020  1.090
 3LK  C16  H26  single  0.970  0.020  1.090
 3LK  C16  H27  single  0.970  0.020  1.090
 3LK  C16  H28  single  0.970  0.020  1.090
 3LK  C17  H29  single  0.970  0.020  1.090
 3LK  C17  H30  single  0.970  0.020  1.090
 3LK  C17  H31  single  0.970  0.020  1.090
 3LK  C26  H32  single  0.970  0.020  1.090
 3LK  C26  H33  single  0.970  0.020  1.090
 3LK  C27  H34  single  0.970  0.020  1.090
 3LK  C27  H35  single  0.970  0.020  1.090
 3LK  C24  H36  single  0.970  0.020  1.090
 3LK  C24  H37  single  0.970  0.020  1.090
 3LK  C25  H38  single  0.970  0.020  1.090
 3LK  C25  H39  single  0.970  0.020  1.090
 3LK  C23  H40  single  0.970  0.020  1.090
 3LK  C22  H41  single  0.970  0.020  1.090
 3LK  C22  H42  single  0.970  0.020  1.090
 3LK  O2   H43  single  0.850  0.020  0.980
 3LK  C1   H44  single  0.970  0.020  1.090
 3LK  C1   H45  single  0.970  0.020  1.090
 3LK  C2   H46  single  0.970  0.020  1.090
 3LK  C2   H47  single  0.970  0.020  1.090
 3LK  N2   H48  single  0.890  0.020  1.040
 3LK  N2   H49  single  0.890  0.020  1.040
 3LK  C32  H51  single  0.970  0.020  1.090
 3LK  C32  H52  single  0.970  0.020  1.090
 3LK  C32  H53  single  0.970  0.020  1.090
 3LK  C19  H50  single  0.970  0.020  1.090
 3LK  C20  H54  single  0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 3LK  H1   C4   C3   100.87  3.000
 3LK  H1   C4   C9   108.43  3.000
 3LK  C3   C4   C9   102.04  3.000
 3LK  H1   C4   C5   108.47  3.000
 3LK  C3   C4   C5   118.07  3.000
 3LK  C9   C4   C5   117.44  3.000
 3LK  H2   C14  O3   106.93  3.000
 3LK  H2   C14  C13  110.72  3.000
 3LK  O3   C14  C13  106.84  3.000
 3LK  H2   C14  C5   109.45  3.000
 3LK  O3   C14  C5   106.95  3.000
 3LK  C13  C14  C5   115.52  3.000
 3LK  C15  C5   C6   111.05  3.000
 3LK  C15  C5   C14  108.52  3.000
 3LK  C6   C5   C14  111.89  3.000
 3LK  C15  C5   C4   109.89  3.000
 3LK  C6   C5   C4   106.71  3.000
 3LK  C14  C5   C4   108.74  3.000
 3LK  H3   C6   C16  105.74  3.000
 3LK  H3   C6   C7   107.31  3.000
 3LK  C16  C6   C7   109.58  3.000
 3LK  H3   C6   C5   104.71  3.000
 3LK  C16  C6   C5   117.20  3.000
 3LK  C7   C6   C5   111.58  3.000
 3LK  H4   C11  O2   107.73  3.000
 3LK  H4   C11  C12  105.77  3.000
 3LK  O2   C11  C12  106.50  3.000
 3LK  H4   C11  C10  108.37  3.000
 3LK  C12  C11  C10  115.26  3.000
 3LK  O2   C11  C10  112.76  3.000
 3LK  H6   C7   H5   105.16  3.000
 3LK  H6   C7   C8   108.69  3.000
 3LK  H5   C7   C8   110.50  3.000
 3LK  H6   C7   C6   108.72  3.000
 3LK  H5   C7   C6   110.10  3.000
 3LK  C8   C7   C6   113.32  3.000
 3LK  H8   C8   H7   104.64  3.000
 3LK  H8   C8   C9   109.36  3.000
 3LK  H7   C8   C9   110.30  3.000
 3LK  H8   C8   C7   108.00  3.000
 3LK  H7   C8   C7   109.89  3.000
 3LK  C9   C8   C7   114.19  3.000
 3LK  C1   C9   C10  110.28  3.000
 3LK  C1   C9   C8   109.06  3.000
 3LK  C10  C9   C8   111.68  3.000
 3LK  C8   C9   C4   106.58  3.000
 3LK  C1   C9   C4   102.41  3.000
 3LK  C10  C9   C4   116.27  3.000
 3LK  H9   C10  C17  103.87  3.000
 3LK  H9   C10  C9   108.22  3.000
 3LK  C17  C10  C9   111.17  3.000
 3LK  H9   C10  C11  108.71  3.000
 3LK  C9   C10  C11  112.69  3.000
 3LK  C17  C10  C11  111.72  3.000
 3LK  C18  C12  C19  109.91  3.000
 3LK  C18  C12  C13  105.02  3.000
 3LK  C19  C12  C13  111.62  3.000
 3LK  C13  C12  C11  111.58  3.000
 3LK  C18  C12  C11  107.60  3.000
 3LK  C19  C12  C11  110.88  3.000
 3LK  H11  C13  H10  104.06  3.000
 3LK  H11  C13  C12  106.33  3.000
 3LK  H10  C13  C12  107.99  3.000
 3LK  H11  C13  C14  107.06  3.000
 3LK  H10  C13  C14  110.40  3.000
 3LK  C12  C13  C14  119.81  3.000
 3LK  C27  N1   C26  113.11  3.000
 3LK  C27  N1   C28  119.59  3.000
 3LK  C26  N1   C28  127.21  3.000
 3LK  C2   C3   O1   123.01  3.000
 3LK  O1   C3   C4   128.29  3.000
 3LK  C2   C3   C4   108.68  3.000
 3LK  H12  C29  N2   106.12  3.000
 3LK  H12  C29  C28  112.06  3.000
 3LK  N2   C29  C28  105.58  3.000
 3LK  H12  C29  C30  107.69  3.000
 3LK  N2   C29  C30  115.85  3.000
 3LK  C28  C29  C30  109.59  3.000
 3LK  H13  C30  C32  108.38  3.000
 3LK  H13  C30  C31  108.53  3.000
 3LK  C32  C30  C31  110.03  3.000
 3LK  H13  C30  C29  107.55  3.000
 3LK  C32  C30  C29  110.98  3.000
 3LK  C31  C30  C29  111.27  3.000
 3LK  H16  C31  H15  107.22  3.000
 3LK  H16  C31  H14  107.60  3.000
 3LK  H15  C31  H14  107.44  3.000
 3LK  H16  C31  C30  112.63  3.000
 3LK  H15  C31  C30  110.74  3.000
 3LK  H14  C31  C30  110.98  3.000
 3LK  H50  C19  H17  105.64  3.000
 3LK  H50  C19  C20  108.28  3.000
 3LK  H17  C19  C20  108.33  3.000
 3LK  H50  C19  C12  108.77  3.000
 3LK  H17  C19  C12  110.05  3.000
 3LK  C20  C19  C12  115.31  3.000
 3LK  H54  C20  H19  106.99  3.000
 3LK  H54  C20  H18  107.34  3.000
 3LK  H19  C20  H18  107.48  3.000
 3LK  H54  C20  C19  110.28  3.000
 3LK  H19  C20  C19  112.57  3.000
 3LK  H18  C20  C19  111.91  3.000
 3LK  H22  C18  H21  107.45  3.000
 3LK  H22  C18  H20  107.95  3.000
 3LK  H21  C18  H20  106.99  3.000
 3LK  H22  C18  C12  112.38  3.000
 3LK  H21  C18  C12  111.13  3.000
 3LK  H20  C18  C12  110.72  3.000
 3LK  C21  O3   C14  121.02  3.000
 3LK  H25  C15  H24  107.27  3.000
 3LK  H25  C15  H23  107.41  3.000
 3LK  H24  C15  H23  107.33  3.000
 3LK  H25  C15  C5   111.37  3.000
 3LK  H24  C15  C5   111.86  3.000
 3LK  H23  C15  C5   111.36  3.000
 3LK  H28  C16  H27  106.17  3.000
 3LK  H28  C16  H26  108.38  3.000
 3LK  H27  C16  H26  107.16  3.000
 3LK  H28  C16  C6   112.72  3.000
 3LK  H27  C16  C6   108.80  3.000
 3LK  H26  C16  C6   113.23  3.000
 3LK  H31  C17  H30  106.86  3.000
 3LK  H31  C17  H29  107.71  3.000
 3LK  H30  C17  H29  106.84  3.000
 3LK  H31  C17  C10  113.70  3.000
 3LK  H30  C17  C10  110.82  3.000
 3LK  H29  C17  C10  110.58  3.000
 3LK  O5   C28  C29  117.51  3.000
 3LK  C29  C28  N1   120.70  3.000
 3LK  O5   C28  N1   121.77  3.000
 3LK  H33  C26  H32  107.08  3.000
 3LK  H33  C26  C25  109.68  3.000
 3LK  H32  C26  C25  109.76  3.000
 3LK  H33  C26  N1   111.03  3.000
 3LK  H32  C26  N1   108.55  3.000
 3LK  C25  C26  N1   110.66  3.000
 3LK  H35  C27  H34  107.86  3.000
 3LK  H35  C27  C23  109.55  3.000
 3LK  H34  C27  C23  110.85  3.000
 3LK  H35  C27  N1   108.54  3.000
 3LK  H34  C27  N1   109.35  3.000
 3LK  C23  C27  N1   110.62  3.000
 3LK  H37  C24  H36  107.02  3.000
 3LK  H37  C24  C23  110.97  3.000
 3LK  H36  C24  C23  108.87  3.000
 3LK  H37  C24  C25  109.88  3.000
 3LK  H36  C24  C25  109.96  3.000
 3LK  C23  C24  C25  110.07  3.000
 3LK  H39  C25  H38  106.96  3.000
 3LK  H39  C25  C24  109.86  3.000
 3LK  H38  C25  C24  110.16  3.000
 3LK  H39  C25  C26  109.39  3.000
 3LK  H38  C25  C26  108.94  3.000
 3LK  C24  C25  C26  111.42  3.000
 3LK  H40  C23  S    107.83  3.000
 3LK  H40  C23  C24  110.05  3.000
 3LK  S    C23  C24  113.08  3.000
 3LK  H40  C23  C27  108.52  3.000
 3LK  S    C23  C27  106.95  3.000
 3LK  C24  C23  C27  110.25  3.000
 3LK  H42  C22  H41  107.10  3.000
 3LK  H42  C22  S    111.23  3.000
 3LK  H41  C22  S    110.47  3.000
 3LK  H42  C22  C21  108.77  3.000
 3LK  H41  C22  C21  109.68  3.000
 3LK  S    C22  C21  109.53  3.000
 3LK  H43  O2   C11  108.59  3.000
 3LK  C22  S    C23   99.04  3.000
 3LK  H45  C1   H44  107.19  3.000
 3LK  H45  C1   C2   112.33  3.000
 3LK  H44  C1   C2   109.85  3.000
 3LK  H45  C1   C9   111.98  3.000
 3LK  H44  C1   C9   110.02  3.000
 3LK  C2   C1   C9   105.49  3.000
 3LK  H47  C2   H46  106.29  3.000
 3LK  H47  C2   C1   113.76  3.000
 3LK  H46  C2   C1   112.76  3.000
 3LK  H47  C2   C3   109.88  3.000
 3LK  H46  C2   C3   108.55  3.000
 3LK  C1   C2   C3   105.51  3.000
 3LK  H49  N2   H48  106.55  3.000
 3LK  H49  N2   C29  109.62  3.000
 3LK  H48  N2   C29  109.84  3.000
 3LK  H53  C32  H52  107.53  3.000
 3LK  H53  C32  H51  107.99  3.000
 3LK  H52  C32  H51  107.07  3.000
 3LK  H53  C32  C30  111.07  3.000
 3LK  H52  C32  C30  110.59  3.000
 3LK  H51  C32  C30  112.39  3.000
 3LK  C22  C21  O3   110.11  3.000
 3LK  C22  C21  O4   124.02  3.000
 3LK  O3   C21  O4   125.87  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
 3LK  CONST_01  C26  N1   C28  C29    0.00   0.0  0
 3LK  CONST_02  C27  N1   C28  C29  180.00   0.0  0
 3LK  CONST_03  O5   C28  N1   C26  180.00   0.0  0
 3LK  CONST_04  O5   C28  N1   C27    0.00   0.0  0
 3LK  Var_01    C1   C2   C3   C4     4.19  30.0  1
 3LK  Var_02    C9   C8   C7   C6    54.25  30.0  1
 3LK  Var_03    C3   C2   C1   C9    20.64  30.0  1
 3LK  Var_04    C24  C25  C26  N1    54.44  30.0  1
 3LK  Var_05    C23  C24  C25  C26  -53.70  30.0  1
 3LK  Var_06    C23  C27  N1   C26   58.94  30.0  1
 3LK  Var_07    C25  C26  N1   C27  -57.51  30.0  1
 3LK  Var_08    O4   C21  O3   C14   -3.50  30.0  2
 3LK  Var_09    H18  C20  C19  C12  -67.76  30.0  3
 3LK  Var_10    H41  C22  S    C23   54.06  30.0  3
 3LK  Var_11    S    C22  C21  O4     3.53  30.0  3
 3LK  Var_12    H14  C31  C30  C29   60.97  30.0  3
 3LK  Var_13    H51  C32  C30  C29   60.23  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
 3LK  chir_01  C4   C9   C5   C3   positiv
 3LK  chir_02  C14  O3   C5   C13  negativ
 3LK  chir_03  C5   C6   C4   C14  positiv
 3LK  chir_04  C6   C7   C5   C16  positiv
 3LK  chir_05  C11  O2   C10  C12  negativ
 3LK  chir_06  C9   C8   C1   C4   negativ
 3LK  chir_07  C10  C9   C11  C17  positiv
 3LK  chir_08  C12  C11  C18  C13  negativ
 3LK  chir_09  C29  C30  C28  N2   negativ
 3LK  chir_10  C23  S    C24  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
 3LK  plan-1  N1   0.020
 3LK  plan-1  C29  0.020
 3LK  plan-1  C28  0.020
 3LK  plan-1  C26  0.020
 3LK  plan-1  C27  0.020
 3LK  plan-1  O5   0.020
 3LK  plan-2  C4   0.020
 3LK  plan-2  C3   0.020
 3LK  plan-2  O1   0.020
 3LK  plan-2  C2   0.020
 3LK  plan-3  O4   0.020
 3LK  plan-3  O3   0.020
 3LK  plan-3  C22  0.020
 3LK  plan-3  C21  0.020

