# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun  7 08:18:12 2020
#   Inital geometry file: a 202 line input string
#   Ligand name: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]butan-2-yl}carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](CC23CC4CC(CC(C4)C2)C3)NC(=O)O[C@H]5CO[C@H]6OCC[C@@H]56
#
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
 6KK  6KK  '(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]butan-2-yl}carbamate'  ligand  91  43  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_6KK
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
 6KK  C2   C  CR6   0   0.402   -7.0925  -0.8080   1.5500
 6KK  C3   C  CR16  0  -0.373   -7.0146  -1.7306   0.5082
 6KK  C4   C  CR16  0  -0.231   -5.7761  -2.0873  -0.0067
 6KK  C5   C  CR6   0  -0.196   -4.6204  -1.5281   0.5111
 6KK  C6   C  CR16  0  -0.218   -4.6910  -0.6138   1.5612
 6KK  C7   C  CR16  0  -0.330   -5.9166  -0.2574   2.0762
 6KK  S8   S  S     0   1.368   -3.0446  -1.9057  -0.1844
 6KK  O9   O  OS    0  -0.656   -2.0735  -1.9579   0.9007
 6KK  O10  O  OS    0  -0.654   -3.2165  -3.0729  -1.0384
 6KK  N11  N  N     0  -0.595   -2.6528  -0.6096  -1.1086
 6KK  C12  C  CH2   0  -0.255   -3.3173  -0.4359  -2.3986
 6KK  C13  C  CH1   0  -0.271   -3.9349   0.9453  -2.6174
 6KK  C14  C  CH3   0  -0.650   -4.6349   0.9447  -3.9733
 6KK  C15  C  CH3   0  -0.651   -4.8953   1.3349  -1.5021
 6KK  C16  C  CH2   0  -0.334   -1.5879   0.2883  -0.6925
 6KK  C17  C  CH1   0   0.042   -0.1911  -0.1795  -1.0964
 6KK  O18  O  OH1   0  -0.660   -0.0369  -0.2849  -2.4934
 6KK  C19  C  CH1   0  -0.113    0.9079   0.6774  -0.4404
 6KK  N20  N  NH1   0  -0.657    2.1894   0.0208  -0.5827
 6KK  C21  C  C     0   0.764    2.7598  -0.6941   0.3987
 6KK  O22  O  O     0  -0.513    2.3089  -0.8536   1.5151
 6KK  O23  O  O2    0  -0.494    3.9294  -1.2115  -0.0099
 6KK  C24  C  CH1   0   0.033    4.6903  -1.9403   0.9372
 6KK  C25  C  CH2   0  -0.207    4.1456  -3.3292   1.2678
 6KK  O26  O  O2    0  -0.496    5.2799  -4.0180   1.7612
 6KK  C27  C  CR15  0   0.336    6.4374  -3.5563   1.1160
 6KK  O28  O  O     0  -0.503    6.8860  -4.4868   0.1695
 6KK  C29  C  CH2   0  -0.175    7.0705  -3.8505  -1.0868
 6KK  C30  C  CH2   0  -0.475    6.0606  -2.7166  -1.1078
 6KK  C31  C  CR15  0  -0.440    6.0577  -2.2730   0.3568
 6KK  C32  C  CH2   0  -0.454    0.9507   2.1084  -0.9787
 6KK  C51  C  CT    0  -0.068    1.8180   3.1398  -0.2360
 6KK  C52  C  CH2   0  -0.403    1.3831   4.5354  -0.7203
 6KK  C53  C  CH1   0  -0.248    2.1793   5.6412  -0.0285
 6KK  C54  C  CH2   0  -0.417    3.6671   5.4620  -0.3344
 6KK  C55  C  CH1   0  -0.243    4.1222   4.0895   0.1623
 6KK  C56  C  CH2   0  -0.419    3.8999   3.9970   1.6740
 6KK  C57  C  CH1   0  -0.241    2.4126   4.1807   1.9822
 6KK  C58  C  CH2   0  -0.423    1.6159   3.0749   1.2840
 6KK  C59  C  CH2   0  -0.409    3.3184   2.9894  -0.5368
 6KK  C60  C  CH2   0  -0.417    1.9543   5.5516   1.4819
 6KK  O39  O  O2    0  -0.460   -8.2353  -0.3946   2.1079
 6KK  C40  C  CH3   0  -0.441   -9.4610  -0.9004   1.6094
 6KK  H1   H  HCR6  0   0.293   -7.9000  -2.1832   0.0842
 6KK  H2   H  HCR6  0   0.284   -5.7318  -2.8057  -0.8133
 6KK  H3   H  HCR6  0   0.283   -3.7953  -0.1749   1.9811
 6KK  H4   H  HCR6  0   0.278   -5.9790   0.4517   2.8914
 6KK  H5   H  HCH2  0   0.253   -2.6131  -0.6565  -3.2045
 6KK  H6   H  HCH2  0   0.248   -4.1176  -1.1744  -2.4756
 6KK  H7   H  HCH1  0   0.228   -3.1371   1.6945  -2.6676
 6KK  H8   H  HCH3  0   0.219   -5.4724   0.2431  -3.9835
 6KK  H9   H  HCH3  0   0.235   -5.0287   1.9345  -4.2062
 6KK  H10  H  HCH3  0   0.229   -3.9531   0.6631  -4.7779
 6KK  H11  H  HCH3  0   0.235   -4.3972   1.4062  -0.5353
 6KK  H12  H  HCH3  0   0.233   -5.3496   2.3046  -1.7098
 6KK  H13  H  HCH3  0   0.217   -5.7002   0.6030  -1.4037
 6KK  H14  H  HCH2  0   0.261   -1.8115   1.2673  -1.1201
 6KK  H15  H  HCH2  0   0.272   -1.6220   0.4361   0.3875
 6KK  H16  H  HCH1  0   0.246   -0.0597  -1.1947  -0.7132
 6KK  H17  H  HOH1  0   0.449   -0.2402   0.5633  -2.9015
 6KK  H18  H  HCH1  0   0.263    0.6811   0.7021   0.6259
 6KK  H19  H  HNH1  0   0.397    2.6419   0.0540  -1.4832
 6KK  H20  H  HCH1  0   0.267    4.8049  -1.3581   1.8556
 6KK  H21  H  HCH2  0   0.251    3.3805  -3.3248   2.0417
 6KK  H22  H  HCH2  0   0.218    3.7277  -3.8058   0.3712
 6KK  H23  H  HCR5  0   0.225    7.2046  -3.4174   1.8836
 6KK  H24  H  HCH2  0   0.212    8.0936  -3.4673  -1.1769
 6KK  H25  H  HCH2  0   0.239    6.9149  -4.5852  -1.8773
 6KK  H26  H  HCH2  0   0.261    6.3446  -1.9164  -1.7894
 6KK  H27  H  HCH2  0   0.247    5.0841  -3.0898  -1.4221
 6KK  H28  H  HCR5  0   0.289    6.7849  -1.4774   0.5234
 6KK  H29  H  HCH2  0   0.231    1.2578   2.0996  -2.0317
 6KK  H30  H  HCH2  0   0.241   -0.0762   2.4872  -0.9709
 6KK  H31  H  HCH2  0   0.220    1.5126   4.6022  -1.8069
 6KK  H32  H  HCH2  0   0.220    0.3127   4.6703  -0.5267
 6KK  H33  H  HCH1  0   0.221    1.8399   6.6142  -0.3969
 6KK  H34  H  HCH2  0   0.219    3.8442   5.5530  -1.4112
 6KK  H35  H  HCH2  0   0.219    4.2501   6.2529   0.1495
 6KK  H36  H  HCH1  0   0.220    5.1847   3.9515  -0.0611
 6KK  H37  H  HCH2  0   0.219    4.2444   3.0272   2.0488
 6KK  H38  H  HCH2  0   0.220    4.4902   4.7625   2.1884
 6KK  H39  H  HCH1  0   0.221    2.2502   4.1115   3.0623
 6KK  H40  H  HCH2  0   0.220    0.5498   3.1656   1.5246
 6KK  H41  H  HCH2  0   0.225    1.9441   2.1043   1.6719
 6KK  H42  H  HCH2  0   0.228    3.6838   2.0139  -0.2075
 6KK  H43  H  HCH2  0   0.215    3.4808   3.0358  -1.6200
 6KK  H44  H  HCH2  0   0.220    2.5096   6.3445   1.9934
 6KK  H45  H  HCH2  0   0.219    0.8960   5.7060   1.7161
 6KK  H46  H  HCH3  0   0.265  -10.2472  -0.4285   2.1924
 6KK  H47  H  HCH3  0   0.235   -9.6030  -0.6501   0.5557
 6KK  H48  H  HCH3  0   0.235   -9.5325  -1.9836   1.7312

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
 6KK  C56  C57  single    1.530  0.020  1.530
 6KK  C56  C55  single    1.531  0.020  1.531
 6KK  C57  C60  single    1.530  0.020  1.530
 6KK  C57  C58  single    1.531  0.020  1.531
 6KK  C60  C53  single    1.530  0.020  1.530
 6KK  C55  C54  single    1.529  0.020  1.529
 6KK  C55  C59  single    1.531  0.020  1.531
 6KK  C58  C51  single    1.535  0.020  1.535
 6KK  C54  C53  single    1.529  0.020  1.529
 6KK  C53  C52  single    1.528  0.020  1.528
 6KK  C59  C51  single    1.538  0.020  1.538
 6KK  C3   C4   aromatic  1.388  0.020  1.388
 6KK  C3   C2   aromatic  1.394  0.020  1.394
 6KK  O39  C2   single    1.337  0.020  1.337
 6KK  O39  C40  single    1.417  0.020  1.417
 6KK  C51  C52  single    1.540  0.020  1.540
 6KK  C51  C32  single    1.539  0.020  1.539
 6KK  C4   C5   aromatic  1.384  0.020  1.384
 6KK  O9   S8   double    1.457  0.020  1.457
 6KK  C2   C7   aromatic  1.401  0.020  1.401
 6KK  C5   C6   aromatic  1.394  0.020  1.394
 6KK  C5   S8   single    1.763  0.020  1.763
 6KK  C7   C6   aromatic  1.376  0.020  1.376
 6KK  C32  C19  single    1.530  0.020  1.530
 6KK  S8   O10  double    1.456  0.020  1.456
 6KK  S8   N11  single    1.639  0.020  1.639
 6KK  C30  C29  single    1.519  0.020  1.519
 6KK  C30  C31  single    1.530  0.020  1.530
 6KK  C19  N20  single    1.447  0.020  1.447
 6KK  C19  C17  single    1.540  0.020  1.540
 6KK  N11  C16  single    1.454  0.020  1.454
 6KK  N11  C12  single    1.461  0.020  1.461
 6KK  C29  O28  single    1.420  0.020  1.420
 6KK  C16  C17  single    1.527  0.020  1.527
 6KK  N20  C21  single    1.342  0.020  1.342
 6KK  C17  O18  single    1.409  0.020  1.409
 6KK  O22  C21  double    1.215  0.020  1.215
 6KK  C21  O23  single    1.343  0.020  1.343
 6KK  C12  C13  single    1.529  0.020  1.529
 6KK  C31  C24  single    1.522  0.020  1.522
 6KK  C31  C27  single    1.539  0.020  1.539
 6KK  O28  C27  single    1.401  0.020  1.401
 6KK  O23  C24  single    1.417  0.020  1.417
 6KK  C24  C25  single    1.528  0.020  1.528
 6KK  C27  O26  single    1.403  0.020  1.403
 6KK  C14  C13  single    1.526  0.020  1.526
 6KK  C13  C15  single    1.522  0.020  1.522
 6KK  O26  C25  single    1.416  0.020  1.416
 6KK  C3   H1   single    0.930  0.020  1.080
 6KK  C4   H2   single    0.930  0.020  1.080
 6KK  C6   H3   single    0.930  0.020  1.080
 6KK  C7   H4   single    0.930  0.020  1.080
 6KK  C12  H5   single    0.970  0.020  1.090
 6KK  C12  H6   single    0.970  0.020  1.090
 6KK  C13  H7   single    0.970  0.020  1.090
 6KK  C14  H8   single    0.970  0.020  1.090
 6KK  C14  H9   single    0.970  0.020  1.090
 6KK  C14  H10  single    0.970  0.020  1.090
 6KK  C15  H11  single    0.970  0.020  1.090
 6KK  C15  H12  single    0.970  0.020  1.090
 6KK  C15  H13  single    0.970  0.020  1.090
 6KK  C16  H14  single    0.970  0.020  1.090
 6KK  C16  H15  single    0.970  0.020  1.090
 6KK  C17  H16  single    0.970  0.020  1.090
 6KK  O18  H17  single    0.850  0.020  0.980
 6KK  C19  H18  single    0.970  0.020  1.090
 6KK  N20  H19  single    0.860  0.020  1.020
 6KK  C24  H20  single    0.970  0.020  1.090
 6KK  C25  H21  single    0.970  0.020  1.090
 6KK  C25  H22  single    0.970  0.020  1.090
 6KK  C27  H23  single    0.970  0.020  1.090
 6KK  C29  H24  single    0.970  0.020  1.090
 6KK  C29  H25  single    0.970  0.020  1.090
 6KK  C30  H26  single    0.970  0.020  1.090
 6KK  C30  H27  single    0.970  0.020  1.090
 6KK  C31  H28  single    0.970  0.020  1.090
 6KK  C32  H29  single    0.970  0.020  1.090
 6KK  C32  H30  single    0.970  0.020  1.090
 6KK  C52  H31  single    0.970  0.020  1.090
 6KK  C52  H32  single    0.970  0.020  1.090
 6KK  C53  H33  single    0.970  0.020  1.090
 6KK  C54  H34  single    0.970  0.020  1.090
 6KK  C54  H35  single    0.970  0.020  1.090
 6KK  C55  H36  single    0.970  0.020  1.090
 6KK  C56  H37  single    0.970  0.020  1.090
 6KK  C56  H38  single    0.970  0.020  1.090
 6KK  C57  H39  single    0.970  0.020  1.090
 6KK  C58  H40  single    0.970  0.020  1.090
 6KK  C58  H41  single    0.970  0.020  1.090
 6KK  C59  H42  single    0.970  0.020  1.090
 6KK  C59  H43  single    0.970  0.020  1.090
 6KK  C60  H44  single    0.970  0.020  1.090
 6KK  C60  H45  single    0.970  0.020  1.090
 6KK  C40  H46  single    0.970  0.020  1.090
 6KK  C40  H47  single    0.970  0.020  1.090
 6KK  C40  H48  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
 6KK  O39  C2   C7   116.05  3.000
 6KK  C7   C2   C3   119.60  3.000
 6KK  O39  C2   C3   124.35  3.000
 6KK  H1   C3   C4   118.54  3.000
 6KK  H1   C3   C2   121.64  3.000
 6KK  C4   C3   C2   119.82  3.000
 6KK  H2   C4   C5   120.88  3.000
 6KK  H2   C4   C3   118.96  3.000
 6KK  C5   C4   C3   120.16  3.000
 6KK  S8   C5   C6   118.86  3.000
 6KK  S8   C5   C4   120.80  3.000
 6KK  C6   C5   C4   120.29  3.000
 6KK  H3   C6   C7   119.13  3.000
 6KK  H3   C6   C5   121.08  3.000
 6KK  C7   C6   C5   119.78  3.000
 6KK  H4   C7   C6   120.19  3.000
 6KK  H4   C7   C2   119.47  3.000
 6KK  C6   C7   C2   120.34  3.000
 6KK  N11  S8   O10  109.35  3.000
 6KK  N11  S8   O9   106.79  3.000
 6KK  O10  S8   O9   119.12  3.000
 6KK  N11  S8   C5   105.46  3.000
 6KK  O10  S8   C5   107.30  3.000
 6KK  O9   S8   C5   108.03  3.000
 6KK  C16  N11  C12  120.82  3.000
 6KK  C12  N11  S8   118.88  3.000
 6KK  C16  N11  S8   120.13  3.000
 6KK  H6   C12  H5   106.48  3.000
 6KK  H6   C12  C13  107.75  3.000
 6KK  H5   C12  C13  109.71  3.000
 6KK  H6   C12  N11  108.37  3.000
 6KK  H5   C12  N11  109.51  3.000
 6KK  C13  C12  N11  114.68  3.000
 6KK  H7   C13  C15  108.53  3.000
 6KK  H7   C13  C14  107.07  3.000
 6KK  C15  C13  C14  111.20  3.000
 6KK  H7   C13  C12  109.28  3.000
 6KK  C15  C13  C12  112.41  3.000
 6KK  C14  C13  C12  108.19  3.000
 6KK  H10  C14  H9   107.60  3.000
 6KK  H10  C14  H8   107.83  3.000
 6KK  H9   C14  H8   107.70  3.000
 6KK  H10  C14  C13  111.63  3.000
 6KK  H9   C14  C13  110.80  3.000
 6KK  H8   C14  C13  111.11  3.000
 6KK  H13  C15  H12  107.82  3.000
 6KK  H13  C15  H11  107.50  3.000
 6KK  H12  C15  H11  107.52  3.000
 6KK  H13  C15  C13  111.06  3.000
 6KK  H12  C15  C13  110.53  3.000
 6KK  H11  C15  C13  112.23  3.000
 6KK  H15  C16  H14  105.07  3.000
 6KK  H15  C16  C17  109.38  3.000
 6KK  H14  C16  C17  111.00  3.000
 6KK  H15  C16  N11  110.14  3.000
 6KK  H14  C16  N11  106.97  3.000
 6KK  C17  C16  N11  113.89  3.000
 6KK  H16  C17  C19  106.36  3.000
 6KK  H16  C17  O18  105.36  3.000
 6KK  C19  C17  O18  112.69  3.000
 6KK  H16  C17  C16  107.55  3.000
 6KK  O18  C17  C16  112.64  3.000
 6KK  C19  C17  C16  111.68  3.000
 6KK  H17  O18  C17  109.33  3.000
 6KK  H18  C19  C32  109.20  3.000
 6KK  H18  C19  N20  106.90  3.000
 6KK  C32  C19  N20  111.41  3.000
 6KK  H18  C19  C17  106.31  3.000
 6KK  N20  C19  C17  109.73  3.000
 6KK  C32  C19  C17  112.99  3.000
 6KK  H19  N20  C21  118.69  3.000
 6KK  H19  N20  C19  118.06  3.000
 6KK  C21  N20  C19  123.12  3.000
 6KK  O23  C21  O22  123.54  3.000
 6KK  O23  C21  N20  110.68  3.000
 6KK  O22  C21  N20  125.77  3.000
 6KK  C24  O23  C21  117.55  3.000
 6KK  H20  C24  C31  110.02  3.000
 6KK  H20  C24  C25  109.85  3.000
 6KK  C31  C24  C25  101.77  3.000
 6KK  H20  C24  O23  110.12  3.000
 6KK  C25  C24  O23  114.88  3.000
 6KK  C31  C24  O23  109.88  3.000
 6KK  H22  C25  H21  108.35  3.000
 6KK  H22  C25  O26  112.23  3.000
 6KK  H21  C25  O26  108.51  3.000
 6KK  H22  C25  C24  110.70  3.000
 6KK  H21  C25  C24  113.62  3.000
 6KK  O26  C25  C24  103.42  3.000
 6KK  C27  O26  C25  109.91  3.000
 6KK  H23  C27  C31  114.42  3.000
 6KK  H23  C27  O28  109.50  3.000
 6KK  C31  C27  O28  107.44  3.000
 6KK  H23  C27  O26  107.31  3.000
 6KK  O28  C27  O26  110.86  3.000
 6KK  C31  C27  O26  107.32  3.000
 6KK  C29  O28  C27  109.97  3.000
 6KK  H25  C29  H24  108.01  3.000
 6KK  H25  C29  C30  113.46  3.000
 6KK  H24  C29  C30  111.01  3.000
 6KK  H25  C29  O28  108.71  3.000
 6KK  H24  C29  O28  110.52  3.000
 6KK  C30  C29  O28  105.10  3.000
 6KK  H27  C30  H26  107.72  3.000
 6KK  H27  C30  C31  111.90  3.000
 6KK  H26  C30  C31  112.74  3.000
 6KK  H27  C30  C29  110.10  3.000
 6KK  H26  C30  C29  112.58  3.000
 6KK  C31  C30  C29  101.79  3.000
 6KK  H28  C31  C30  110.88  3.000
 6KK  H28  C31  C27  111.63  3.000
 6KK  C30  C31  C27  103.30  3.000
 6KK  H28  C31  C24  112.41  3.000
 6KK  C27  C31  C24  102.47  3.000
 6KK  C30  C31  C24  115.46  3.000
 6KK  H30  C32  H29  105.81  3.000
 6KK  H30  C32  C51  107.06  3.000
 6KK  H29  C32  C51  108.11  3.000
 6KK  H30  C32  C19  107.16  3.000
 6KK  H29  C32  C19  109.77  3.000
 6KK  C51  C32  C19  118.23  3.000
 6KK  C59  C51  C58  108.55  3.000
 6KK  C59  C51  C52  107.62  3.000
 6KK  C58  C51  C52  108.21  3.000
 6KK  C52  C51  C32  107.24  3.000
 6KK  C59  C51  C32  112.96  3.000
 6KK  C58  C51  C32  112.05  3.000
 6KK  H32  C52  H31  106.43  3.000
 6KK  H32  C52  C53  109.86  3.000
 6KK  H31  C52  C53  110.07  3.000
 6KK  H32  C52  C51  109.38  3.000
 6KK  H31  C52  C51  109.48  3.000
 6KK  C53  C52  C51  111.49  3.000
 6KK  H33  C53  C60  109.81  3.000
 6KK  H33  C53  C54  109.79  3.000
 6KK  C60  C53  C54  109.49  3.000
 6KK  H33  C53  C52  109.23  3.000
 6KK  C54  C53  C52  109.36  3.000
 6KK  C60  C53  C52  109.14  3.000
 6KK  H35  C54  H34  106.75  3.000
 6KK  H35  C54  C55  110.26  3.000
 6KK  H34  C54  C55  110.24  3.000
 6KK  H35  C54  C53  110.17  3.000
 6KK  H34  C54  C53  110.14  3.000
 6KK  C55  C54  C53  109.26  3.000
 6KK  H36  C55  C59  109.01  3.000
 6KK  H36  C55  C56  109.57  3.000
 6KK  C59  C55  C56  109.35  3.000
 6KK  H36  C55  C54  109.62  3.000
 6KK  C59  C55  C54  109.90  3.000
 6KK  C56  C55  C54  109.38  3.000
 6KK  H38  C56  H37  106.78  3.000
 6KK  H38  C56  C57  110.21  3.000
 6KK  H37  C56  C57  110.07  3.000
 6KK  H38  C56  C55  110.09  3.000
 6KK  H37  C56  C55  110.23  3.000
 6KK  C57  C56  C55  109.44  3.000
 6KK  H39  C57  C60  109.58  3.000
 6KK  H39  C57  C58  109.09  3.000
 6KK  C60  C57  C58  110.01  3.000
 6KK  H39  C57  C56  109.60  3.000
 6KK  C58  C57  C56  109.10  3.000
 6KK  C60  C57  C56  109.45  3.000
 6KK  H41  C58  H40  106.66  3.000
 6KK  H41  C58  C57  108.82  3.000
 6KK  H40  C58  C57  110.25  3.000
 6KK  H41  C58  C51  110.40  3.000
 6KK  H40  C58  C51  109.99  3.000
 6KK  C57  C58  C51  110.64  3.000
 6KK  H43  C59  H42  106.62  3.000
 6KK  H43  C59  C55  110.06  3.000
 6KK  H42  C59  C55  109.16  3.000
 6KK  H43  C59  C51  109.50  3.000
 6KK  H42  C59  C51  110.77  3.000
 6KK  C55  C59  C51  110.65  3.000
 6KK  H45  C60  H44  106.75  3.000
 6KK  H45  C60  C57  110.24  3.000
 6KK  H44  C60  C57  110.14  3.000
 6KK  H45  C60  C53  110.19  3.000
 6KK  H44  C60  C53  110.14  3.000
 6KK  C57  C60  C53  109.36  3.000
 6KK  C40  O39  C2   118.84  3.000
 6KK  H48  C40  H47  109.04  3.000
 6KK  H48  C40  H46  108.87  3.000
 6KK  H47  C40  H46  108.91  3.000
 6KK  H48  C40  O39  111.80  3.000
 6KK  H47  C40  O39  111.72  3.000
 6KK  H46  C40  O39  106.39  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
 6KK  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 6KK  CONST_02  C5   C6   C7   C2      0.00   0.0  0
 6KK  CONST_03  C6   C5   C4   C3      0.00   0.0  0
 6KK  CONST_04  C6   C7   C2   C3      0.00   0.0  0
 6KK  CONST_05  C7   C2   C3   C4      0.00   0.0  0
 6KK  CONST_06  C7   C6   C5   C4      0.00   0.0  0
 6KK  CONST_07  S8   C5   C4   C3    180.00   0.0  0
 6KK  CONST_08  O39  C2   C3   C4    180.00   0.0  0
 6KK  CONST_09  O39  C2   C7   C6    180.00   0.0  0
 6KK  CONST_10  S8   C5   C6   C7    180.00   0.0  0
 6KK  CONST_11  H2   C4   C3   C2    180.00   0.0  0
 6KK  CONST_12  H3   C6   C7   C2    180.00   0.0  0
 6KK  CONST_13  H4   C7   C2   C3    180.00   0.0  0
 6KK  CONST_14  H1   C3   C4   C5    180.00   0.0  0
 6KK  Var_01    C30  C29  O28  C27   -29.68  30.0  1
 6KK  Var_02    C31  C30  C29  O28    35.43  30.0  1
 6KK  Var_03    H21  C25  O26  C27  -153.43  30.0  1
 6KK  Var_04    O9   S8   C5   C4   -144.14  30.0  2
 6KK  Var_05    C16  N11  S8   C5    109.31  30.0  3
 6KK  Var_06    H46  C40  O39  C2   -179.37  30.0  3
 6KK  Var_07    C17  C16  N11  S8     84.35  30.0  3
 6KK  Var_08    C13  C12  N11  S8    128.64  30.0  3
 6KK  Var_09    C14  C13  C12  N11  -177.63  30.0  3
 6KK  Var_10    O22  C21  N20  C19    -1.96  30.0  2
 6KK  Var_11    H8   C14  C13  C12    64.50  30.0  3
 6KK  Var_12    H11  C15  C13  C12    62.38  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
 6KK  chir_01  C17  C19  C16  O18  negativ
 6KK  chir_02  C19  N20  C32  C17  negativ
 6KK  chir_03  C24  O23  C25  C31  negativ
 6KK  chir_04  C27  O26  O28  C31  negativ
 6KK  chir_05  C31  C30  C24  C27  negativ
 6KK  chir_06  C51  C59  C52  C32  negativ
 6KK  chir_07  C53  C52  C54  C60  positiv
 6KK  chir_08  C55  C59  C54  C56  negativ
 6KK  chir_09  C57  C56  C60  C58  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
 6KK  plan-1  C2   0.020
 6KK  plan-1  C3   0.020
 6KK  plan-1  C4   0.020
 6KK  plan-1  C5   0.020
 6KK  plan-1  C6   0.020
 6KK  plan-1  C7   0.020
 6KK  plan-1  S8   0.020
 6KK  plan-1  O39  0.020
 6KK  plan-1  H1   0.020
 6KK  plan-1  H2   0.020
 6KK  plan-1  H3   0.020
 6KK  plan-1  H4   0.020
 6KK  plan-2  N20  0.020
 6KK  plan-2  C21  0.020
 6KK  plan-2  O22  0.020
 6KK  plan-2  O23  0.020

