# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun  7 15:38:34 2020
#   Inital geometry file: a 210 line input string
#   Ligand name: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-{benzyl[(4-methoxyphenyl)sulfonyl]amino}-3-hydroxy-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(C[C@@H](O)[C@H](CC23CC4CC(CC(C4)C2)C3)NC(=O)O[C@H]5CO[C@H]6OCC[C@@H]56)Cc7ccccc7
#
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
 6KQ  6KQ  '(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-{benzyl[(4-methoxyphenyl)sulfonyl]amino}-3-hydroxy-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]butan-2-yl}carbamate'  ligand  92  46  .  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_6KQ
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
 6KQ  C2   C  CR6   0   0.404   5.9124   1.4944  -0.6832
 6KQ  C4   C  CR16  0  -0.228   4.0740   1.4151   0.8672
 6KQ  C6   C  CR16  0  -0.226   5.4424  -0.5364   0.5262
 6KQ  C7   C  CR16  0  -0.328   6.2123   0.1625  -0.3779
 6KQ  O10  O  OS    0  -0.654   2.8373   0.1260   3.2424
 6KQ  N11  N  N     0  -0.561   2.0214  -1.3629   1.4233
 6KQ  C16  C  CH2   0  -0.337   1.0974  -0.3673   0.9119
 6KQ  C17  C  CH1   0   0.012  -0.3504  -0.6617   1.2963
 6KQ  O18  O  OH1   0  -0.654  -0.5269  -0.8392   2.6766
 6KQ  C21  C  C     0   0.767  -3.1763  -0.7739  -0.2281
 6KQ  O28  O  O2    0  -0.503  -7.5582  -4.2074  -0.0573
 6KQ  C29  C  CH2   0  -0.176  -7.8056  -3.4461   1.1153
 6KQ  C30  C  CH2   0  -0.474  -6.7434  -2.3606   1.1133
 6KQ  C31  C  CH1   0  -0.439  -6.5964  -2.0640  -0.3814
 6KQ  C32  C  CH2   0  -0.454  -1.1180   1.7851   1.4004
 6KQ  O39  O  O2    0  -0.459   6.7077   2.0894  -1.5770
 6KQ  C40  C  CH3   0  -0.442   6.4621   3.4429  -1.9185
 6KQ  C3   C  CR16  0  -0.372   4.8387   2.1200  -0.0479
 6KQ  C5   C  CR6   0  -0.203   4.3592   0.0847   1.1429
 6KQ  S8   S  S     0   1.370   3.3352  -0.8249   2.2579
 6KQ  O9   O  OS    0  -0.649   4.0720  -1.9988   2.6991
 6KQ  C42  C  CH2   0  -0.433   1.9820  -2.6933   0.8133
 6KQ  C43  C  CR16  0  -0.301   1.2807  -2.5196  -1.6051
 6KQ  C44  C  CR16  0  -0.243   1.5761  -2.4953  -2.9619
 6KQ  C45  C  CR16  0  -0.264   2.8850  -2.6665  -3.3924
 6KQ  C46  C  CR16  0  -0.240   3.8949  -2.8698  -2.4610
 6KQ  C47  C  CR16  0  -0.287   3.5951  -2.8899  -1.1065
 6KQ  C48  C  CR6   0   0.133   2.2897  -2.7049  -0.6615
 6KQ  C19  C  CH1   0  -0.070  -1.2633   0.4240   0.7059
 6KQ  N20  N  NH1   0  -0.667  -2.6462  -0.0016   0.7338
 6KQ  O22  O  O     0  -0.513  -2.6120  -1.1110  -1.2500
 6KQ  O23  O  O2    0  -0.490  -4.4333  -1.1227   0.0806
 6KQ  C24  C  CH1   0   0.033  -5.1648  -1.8758  -0.8711
 6KQ  C25  C  CH2   0  -0.208  -4.7036  -3.3222  -1.0495
 6KQ  O26  O  O2    0  -0.495  -5.8464  -3.9643  -1.5847
 6KQ  C27  C  CH1   0   0.335  -7.0072  -3.3876  -1.0512
 6KQ  C51  C  CT    0  -0.091  -1.1041   2.9990   0.4653
 6KQ  C52  C  CH2   0  -0.402  -1.1100   4.2760   1.3186
 6KQ  C53  C  CH1   0  -0.247  -1.0782   5.5215   0.4319
 6KQ  C54  C  CH2   0  -0.419  -2.3061   5.5243  -0.4809
 6KQ  C55  C  CH1   0  -0.243  -2.2948   4.2690  -1.3554
 6KQ  C56  C  CH2   0  -0.420  -1.0246   4.2478  -2.2083
 6KQ  C57  C  CH1   0  -0.240   0.2028   4.2493  -1.2943
 6KQ  C58  C  CH2   0  -0.415   0.1694   3.0116  -0.3945
 6KQ  C59  C  CH2   0  -0.404  -2.3259   3.0255  -0.4635
 6KQ  C60  C  CH2   0  -0.420   0.1904   5.5069  -0.4233
 6KQ  H1   H  HCR6  0   0.280   3.2666   1.9317   1.3688
 6KQ  H2   H  HCR6  0   0.291   5.7037  -1.5585   0.7607
 6KQ  H3   H  HCR6  0   0.278   7.0588  -0.3162  -0.8525
 6KQ  H4   H  HCH2  0   0.260   1.3729   0.6167   1.2916
 6KQ  H5   H  HCH2  0   0.266   1.1793  -0.2961  -0.1770
 6KQ  H6   H  HCH1  0   0.245  -0.6509  -1.6084   0.8364
 6KQ  H7   H  HOH1  0   0.446  -0.0402  -0.1592   3.1547
 6KQ  H9   H  HCH2  0   0.240  -7.7473  -4.1079   1.9801
 6KQ  H10  H  HCH2  0   0.260  -7.0403  -1.4853   1.6890
 6KQ  H11  H  HCH2  0   0.247  -5.8162  -2.7427   1.5452
 6KQ  H12  H  HCH1  0   0.289  -7.2454  -1.2417  -0.6844
 6KQ  H13  H  HCH2  0   0.248  -1.9223   1.9056   2.1334
 6KQ  H14  H  HCH2  0   0.228  -0.1936   1.8200   1.9879
 6KQ  H15  H  HCH3  0   0.236   6.5550   4.1016  -1.0520
 6KQ  H16  H  HCH3  0   0.266   7.2166   3.7156  -2.6513
 6KQ  H17  H  HCH3  0   0.235   5.4736   3.5747  -2.3640
 6KQ  H18  H  HCR6  0   0.293   4.5894   3.1539  -0.2414
 6KQ  H19  H  HCH2  0   0.297   2.6644  -3.3454   1.3534
 6KQ  H20  H  HCH2  0   0.284   0.9824  -3.0946   0.9900
 6KQ  H21  H  HCR6  0   0.256   0.2507  -2.3972  -1.2852
 6KQ  H22  H  HCR6  0   0.259   0.7826  -2.3483  -3.6830
 6KQ  H23  H  HCR6  0   0.258   3.1147  -2.6513  -4.4500
 6KQ  H24  H  HCR6  0   0.256   4.9155  -3.0195  -2.7884
 6KQ  H25  H  HCR6  0   0.249   4.3855  -3.0688  -0.3886
 6KQ  H26  H  HCH1  0   0.253  -0.9870   0.5210  -0.3467
 6KQ  H27  H  HNH1  0   0.398  -3.1816   0.1633   1.5718
 6KQ  H28  H  HCH1  0   0.268  -5.1617  -1.3628  -1.8370
 6KQ  H29  H  HCH2  0   0.252  -3.8836  -3.4373  -1.7555
 6KQ  H30  H  HCH2  0   0.218  -4.3963  -3.7544  -0.0880
 6KQ  H31  H  HCH1  0   0.225  -7.7221  -3.2745  -1.8717
 6KQ  H32  H  HCH2  0   0.222  -2.0041   4.2908   1.9518
 6KQ  H33  H  HCH2  0   0.221  -0.2443   4.2717   1.9907
 6KQ  H34  H  HCH1  0   0.222  -1.0865   6.4146   1.0641
 6KQ  H35  H  HCH2  0   0.220  -3.2219   5.5536   0.1189
 6KQ  H36  H  HCH2  0   0.221  -2.3080   6.4228  -1.1071
 6KQ  H37  H  HCH1  0   0.222  -3.1739   4.2664  -2.0070
 6KQ  H38  H  HCH2  0   0.221  -1.0166   3.3592  -2.8475
 6KQ  H39  H  HCH2  0   0.222  -0.9999   5.1191  -2.8701
 6KQ  H40  H  HCH1  0   0.223   1.1133   4.2296  -1.9011
 6KQ  H41  H  HCH2  0   0.213   1.0519   3.0019   0.2584
 6KQ  H42  H  HCH2  0   0.225   0.2282   2.1091  -1.0128
 6KQ  H43  H  HCH2  0   0.226  -2.3445   2.1290  -1.0922
 6KQ  H44  H  HCH2  0   0.220  -3.2457   3.0104   0.1320
 6KQ  H45  H  HCH2  0   0.222   0.2304   6.4026  -1.0522
 6KQ  H46  H  HCH2  0   0.221   1.0791   5.5287   0.2166
 6KQ  H8   H  HCH2  0   0.212  -8.8120  -3.0119   1.0879

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
 6KQ  C56  C57  single    1.530  0.020  1.530
 6KQ  C56  C55  single    1.530  0.020  1.530
 6KQ  C57  C60  single    1.530  0.020  1.530
 6KQ  C57  C58  single    1.531  0.020  1.531
 6KQ  C60  C53  single    1.530  0.020  1.530
 6KQ  C58  C51  single    1.537  0.020  1.537
 6KQ  C55  C54  single    1.530  0.020  1.530
 6KQ  C55  C59  single    1.531  0.020  1.531
 6KQ  C54  C53  single    1.530  0.020  1.530
 6KQ  C53  C52  single    1.529  0.020  1.529
 6KQ  C59  C51  single    1.535  0.020  1.535
 6KQ  C51  C52  single    1.536  0.020  1.536
 6KQ  C51  C32  single    1.532  0.020  1.532
 6KQ  C3   C4   aromatic  1.385  0.020  1.385
 6KQ  C3   C2   aromatic  1.396  0.020  1.396
 6KQ  O39  C2   single    1.336  0.020  1.336
 6KQ  O39  C40  single    1.417  0.020  1.417
 6KQ  C4   C5   aromatic  1.388  0.020  1.388
 6KQ  C2   C7   aromatic  1.399  0.020  1.399
 6KQ  O9   S8   double    1.454  0.020  1.454
 6KQ  C7   C6   aromatic  1.378  0.020  1.378
 6KQ  C32  C19  single    1.535  0.020  1.535
 6KQ  C5   C6   aromatic  1.393  0.020  1.393
 6KQ  C5   S8   single    1.766  0.020  1.766
 6KQ  S8   O10  double    1.457  0.020  1.457
 6KQ  S8   N11  single    1.647  0.020  1.647
 6KQ  C19  N20  single    1.447  0.020  1.447
 6KQ  C19  C17  single    1.536  0.020  1.536
 6KQ  C30  C29  single    1.519  0.020  1.519
 6KQ  C30  C31  single    1.531  0.020  1.531
 6KQ  C16  N11  single    1.451  0.020  1.451
 6KQ  C16  C17  single    1.527  0.020  1.527
 6KQ  C29  O28  single    1.420  0.020  1.420
 6KQ  N11  C42  single    1.464  0.020  1.464
 6KQ  N20  C21  single    1.343  0.020  1.343
 6KQ  C17  O18  single    1.403  0.020  1.403
 6KQ  O22  C21  double    1.215  0.020  1.215
 6KQ  C21  O23  single    1.341  0.020  1.341
 6KQ  C31  C24  single    1.525  0.020  1.525
 6KQ  C31  C27  single    1.539  0.020  1.539
 6KQ  O28  C27  single    1.401  0.020  1.401
 6KQ  C42  C48  single    1.507  0.020  1.507
 6KQ  O23  C24  single    1.417  0.020  1.417
 6KQ  C24  C25  single    1.529  0.020  1.529
 6KQ  C27  O26  single    1.402  0.020  1.402
 6KQ  C48  C47  aromatic  1.392  0.020  1.392
 6KQ  C48  C43  aromatic  1.394  0.020  1.394
 6KQ  C47  C46  aromatic  1.387  0.020  1.387
 6KQ  C43  C44  aromatic  1.389  0.020  1.389
 6KQ  O26  C25  single    1.416  0.020  1.416
 6KQ  C46  C45  aromatic  1.389  0.020  1.389
 6KQ  C44  C45  aromatic  1.389  0.020  1.389
 6KQ  C4   H1   single    0.930  0.020  1.080
 6KQ  C6   H2   single    0.930  0.020  1.080
 6KQ  C7   H3   single    0.930  0.020  1.080
 6KQ  C16  H4   single    0.970  0.020  1.090
 6KQ  C16  H5   single    0.970  0.020  1.090
 6KQ  C17  H6   single    0.970  0.020  1.090
 6KQ  O18  H7   single    0.850  0.020  0.980
 6KQ  C29  H8   single    0.970  0.020  1.090
 6KQ  C29  H9   single    0.970  0.020  1.090
 6KQ  C30  H10  single    0.970  0.020  1.090
 6KQ  C30  H11  single    0.970  0.020  1.090
 6KQ  C31  H12  single    0.970  0.020  1.090
 6KQ  C32  H13  single    0.970  0.020  1.090
 6KQ  C32  H14  single    0.970  0.020  1.090
 6KQ  C40  H15  single    0.970  0.020  1.090
 6KQ  C40  H16  single    0.970  0.020  1.090
 6KQ  C40  H17  single    0.970  0.020  1.090
 6KQ  C3   H18  single    0.930  0.020  1.080
 6KQ  C42  H19  single    0.970  0.020  1.090
 6KQ  C42  H20  single    0.970  0.020  1.090
 6KQ  C43  H21  single    0.930  0.020  1.080
 6KQ  C44  H22  single    0.930  0.020  1.080
 6KQ  C45  H23  single    0.930  0.020  1.080
 6KQ  C46  H24  single    0.930  0.020  1.080
 6KQ  C47  H25  single    0.930  0.020  1.080
 6KQ  C19  H26  single    0.970  0.020  1.090
 6KQ  N20  H27  single    0.860  0.020  1.020
 6KQ  C24  H28  single    0.970  0.020  1.090
 6KQ  C25  H29  single    0.970  0.020  1.090
 6KQ  C25  H30  single    0.970  0.020  1.090
 6KQ  C27  H31  single    0.970  0.020  1.090
 6KQ  C52  H32  single    0.970  0.020  1.090
 6KQ  C52  H33  single    0.970  0.020  1.090
 6KQ  C53  H34  single    0.970  0.020  1.090
 6KQ  C54  H35  single    0.970  0.020  1.090
 6KQ  C54  H36  single    0.970  0.020  1.090
 6KQ  C55  H37  single    0.970  0.020  1.090
 6KQ  C56  H38  single    0.970  0.020  1.090
 6KQ  C56  H39  single    0.970  0.020  1.090
 6KQ  C57  H40  single    0.970  0.020  1.090
 6KQ  C58  H41  single    0.970  0.020  1.090
 6KQ  C58  H42  single    0.970  0.020  1.090
 6KQ  C59  H43  single    0.970  0.020  1.090
 6KQ  C59  H44  single    0.970  0.020  1.090
 6KQ  C60  H45  single    0.970  0.020  1.090
 6KQ  C60  H46  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
 6KQ  C3   C2   O39  124.25  3.000
 6KQ  O39  C2   C7   116.25  3.000
 6KQ  C3   C2   C7   119.50  3.000
 6KQ  H1   C4   C5   121.26  3.000
 6KQ  H1   C4   C3   118.38  3.000
 6KQ  C5   C4   C3   120.35  3.000
 6KQ  H2   C6   C5   120.92  3.000
 6KQ  H2   C6   C7   119.14  3.000
 6KQ  C5   C6   C7   119.93  3.000
 6KQ  H3   C7   C6   120.03  3.000
 6KQ  H3   C7   C2   119.55  3.000
 6KQ  C6   C7   C2   120.42  3.000
 6KQ  C42  N11  S8   121.97  3.000
 6KQ  C42  N11  C16  117.35  3.000
 6KQ  S8   N11  C16  117.54  3.000
 6KQ  H5   C16  H4   105.60  3.000
 6KQ  H5   C16  C17  109.52  3.000
 6KQ  H4   C16  C17  109.03  3.000
 6KQ  H5   C16  N11  110.34  3.000
 6KQ  H4   C16  N11  109.60  3.000
 6KQ  C17  C16  N11  112.51  3.000
 6KQ  H6   C17  C19  106.65  3.000
 6KQ  H6   C17  O18  105.63  3.000
 6KQ  C19  C17  O18  113.12  3.000
 6KQ  H6   C17  C16  108.74  3.000
 6KQ  O18  C17  C16  113.04  3.000
 6KQ  C19  C17  C16  109.30  3.000
 6KQ  H7   O18  C17  109.61  3.000
 6KQ  O23  C21  O22  123.84  3.000
 6KQ  O23  C21  N20  110.79  3.000
 6KQ  O22  C21  N20  125.37  3.000
 6KQ  C27  O28  C29  109.92  3.000
 6KQ  H9   C29  H8   108.02  3.000
 6KQ  H9   C29  C30  113.42  3.000
 6KQ  H8   C29  C30  111.03  3.000
 6KQ  H9   C29  O28  108.68  3.000
 6KQ  H8   C29  O28  110.59  3.000
 6KQ  C30  C29  O28  105.08  3.000
 6KQ  H11  C30  H10  107.68  3.000
 6KQ  H11  C30  C31  111.87  3.000
 6KQ  H10  C30  C31  112.75  3.000
 6KQ  H11  C30  C29  110.08  3.000
 6KQ  H10  C30  C29  112.52  3.000
 6KQ  C31  C30  C29  101.95  3.000
 6KQ  H12  C31  C27  111.63  3.000
 6KQ  H12  C31  C24  112.12  3.000
 6KQ  C27  C31  C24  102.53  3.000
 6KQ  H12  C31  C30  111.11  3.000
 6KQ  C27  C31  C30  103.45  3.000
 6KQ  C24  C31  C30  115.32  3.000
 6KQ  H14  C32  H13  104.91  3.000
 6KQ  H14  C32  C51  107.11  3.000
 6KQ  H13  C32  C51  109.14  3.000
 6KQ  H14  C32  C19  110.53  3.000
 6KQ  H13  C32  C19  109.33  3.000
 6KQ  C51  C32  C19  115.29  3.000
 6KQ  C40  O39  C2   118.90  3.000
 6KQ  H17  C40  H16  108.85  3.000
 6KQ  H17  C40  H15  109.13  3.000
 6KQ  H16  C40  H15  108.94  3.000
 6KQ  H17  C40  O39  111.73  3.000
 6KQ  H16  C40  O39  106.37  3.000
 6KQ  H15  C40  O39  111.72  3.000
 6KQ  H18  C3   C4   118.53  3.000
 6KQ  H18  C3   C2   121.65  3.000
 6KQ  C4   C3   C2   119.82  3.000
 6KQ  S8   C5   C6   120.05  3.000
 6KQ  S8   C5   C4   119.99  3.000
 6KQ  C6   C5   C4   119.96  3.000
 6KQ  O9   S8   C5   108.27  3.000
 6KQ  C5   S8   N11  108.11  3.000
 6KQ  O9   S8   N11  107.11  3.000
 6KQ  N11  S8   O10  106.45  3.000
 6KQ  C5   S8   O10  106.78  3.000
 6KQ  O9   S8   O10  119.67  3.000
 6KQ  H20  C42  H19  105.89  3.000
 6KQ  H20  C42  C48  110.04  3.000
 6KQ  H19  C42  C48  110.70  3.000
 6KQ  H20  C42  N11  106.93  3.000
 6KQ  H19  C42  N11  108.73  3.000
 6KQ  C48  C42  N11  114.16  3.000
 6KQ  H21  C43  C48  120.16  3.000
 6KQ  H21  C43  C44  119.20  3.000
 6KQ  C48  C43  C44  120.65  3.000
 6KQ  H22  C44  C45  120.09  3.000
 6KQ  H22  C44  C43  119.83  3.000
 6KQ  C45  C44  C43  120.08  3.000
 6KQ  H23  C45  C46  120.20  3.000
 6KQ  H23  C45  C44  120.08  3.000
 6KQ  C46  C45  C44  119.71  3.000
 6KQ  H24  C46  C47  119.81  3.000
 6KQ  H24  C46  C45  120.21  3.000
 6KQ  C47  C46  C45  119.99  3.000
 6KQ  H25  C47  C48  119.65  3.000
 6KQ  H25  C47  C46  119.48  3.000
 6KQ  C48  C47  C46  120.86  3.000
 6KQ  C47  C48  C43  118.70  3.000
 6KQ  C43  C48  C42  120.92  3.000
 6KQ  C47  C48  C42  120.38  3.000
 6KQ  H26  C19  N20  106.64  3.000
 6KQ  H26  C19  C32  109.46  3.000
 6KQ  N20  C19  C32  110.03  3.000
 6KQ  H26  C19  C17  106.42  3.000
 6KQ  N20  C19  C17  110.64  3.000
 6KQ  C32  C19  C17  113.36  3.000
 6KQ  H27  N20  C19  118.39  3.000
 6KQ  H27  N20  C21  118.69  3.000
 6KQ  C19  N20  C21  122.18  3.000
 6KQ  C24  O23  C21  117.89  3.000
 6KQ  H28  C24  C25  109.86  3.000
 6KQ  H28  C24  O23  110.02  3.000
 6KQ  C25  C24  O23  115.19  3.000
 6KQ  H28  C24  C31  110.14  3.000
 6KQ  C25  C24  C31  101.77  3.000
 6KQ  O23  C24  C31  109.55  3.000
 6KQ  H30  C25  H29  108.40  3.000
 6KQ  H30  C25  O26  112.23  3.000
 6KQ  H29  C25  O26  108.36  3.000
 6KQ  H30  C25  C24  110.77  3.000
 6KQ  H29  C25  C24  113.78  3.000
 6KQ  O26  C25  C24  103.28  3.000
 6KQ  C27  O26  C25  109.76  3.000
 6KQ  H31  C27  O26  107.35  3.000
 6KQ  H31  C27  C31  114.32  3.000
 6KQ  O26  C27  C31  107.36  3.000
 6KQ  H31  C27  O28  109.61  3.000
 6KQ  O26  C27  O28  110.79  3.000
 6KQ  C31  C27  O28  107.42  3.000
 6KQ  C59  C51  C58  108.72  3.000
 6KQ  C59  C51  C52  108.59  3.000
 6KQ  C58  C51  C52  107.90  3.000
 6KQ  C52  C51  C32  108.64  3.000
 6KQ  C59  C51  C32  112.07  3.000
 6KQ  C58  C51  C32  110.82  3.000
 6KQ  H33  C52  H32  106.87  3.000
 6KQ  H33  C52  C53  110.02  3.000
 6KQ  H32  C52  C53  109.94  3.000
 6KQ  H33  C52  C51  109.53  3.000
 6KQ  H32  C52  C51  109.60  3.000
 6KQ  C53  C52  C51  110.79  3.000
 6KQ  H34  C53  C60  109.69  3.000
 6KQ  H34  C53  C54  109.70  3.000
 6KQ  C60  C53  C54  109.39  3.000
 6KQ  H34  C53  C52  109.24  3.000
 6KQ  C54  C53  C52  109.32  3.000
 6KQ  C60  C53  C52  109.49  3.000
 6KQ  H36  C54  H35  106.85  3.000
 6KQ  H36  C54  C55  110.27  3.000
 6KQ  H35  C54  C55  109.94  3.000
 6KQ  H36  C54  C53  110.12  3.000
 6KQ  H35  C54  C53  110.15  3.000
 6KQ  C55  C54  C53  109.49  3.000
 6KQ  H37  C55  C59  109.19  3.000
 6KQ  H37  C55  C56  109.57  3.000
 6KQ  C59  C55  C56  109.30  3.000
 6KQ  H37  C55  C54  109.66  3.000
 6KQ  C59  C55  C54  109.48  3.000
 6KQ  C56  C55  C54  109.63  3.000
 6KQ  H39  C56  H38  107.04  3.000
 6KQ  H39  C56  C57  110.02  3.000
 6KQ  H38  C56  C57  110.10  3.000
 6KQ  H39  C56  C55  110.17  3.000
 6KQ  H38  C56  C55  110.04  3.000
 6KQ  C57  C56  C55  109.44  3.000
 6KQ  H40  C57  C60  109.71  3.000
 6KQ  H40  C57  C58  109.24  3.000
 6KQ  C60  C57  C58  109.26  3.000
 6KQ  H40  C57  C56  109.63  3.000
 6KQ  C58  C57  C56  109.44  3.000
 6KQ  C60  C57  C56  109.53  3.000
 6KQ  H42  C58  H41  106.58  3.000
 6KQ  H42  C58  C57  109.46  3.000
 6KQ  H41  C58  C57  109.83  3.000
 6KQ  H42  C58  C51  110.70  3.000
 6KQ  H41  C58  C51  109.47  3.000
 6KQ  C57  C58  C51  110.71  3.000
 6KQ  H44  C59  H43  106.64  3.000
 6KQ  H44  C59  C55  110.18  3.000
 6KQ  H43  C59  C55  109.32  3.000
 6KQ  H44  C59  C51  109.82  3.000
 6KQ  H43  C59  C51  110.29  3.000
 6KQ  C55  C59  C51  110.52  3.000
 6KQ  H46  C60  H45  106.83  3.000
 6KQ  H46  C60  C57  110.02  3.000
 6KQ  H45  C60  C57  110.19  3.000
 6KQ  H46  C60  C53  110.24  3.000
 6KQ  H45  C60  C53  110.09  3.000
 6KQ  C57  C60  C53  109.44  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
 6KQ  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 6KQ  CONST_02  C5   C6   C7   C2      0.00   0.0  0
 6KQ  CONST_03  C7   C2   C3   C4      0.00   0.0  0
 6KQ  CONST_04  C7   C6   C5   C4      0.00   0.0  0
 6KQ  CONST_05  C3   C2   C7   C6      0.00   0.0  0
 6KQ  CONST_06  C3   C4   C5   C6      0.00   0.0  0
 6KQ  CONST_07  C46  C47  C48  C43     0.00   0.0  0
 6KQ  CONST_08  C46  C45  C44  C43     0.00   0.0  0
 6KQ  CONST_09  C47  C48  C43  C44     0.00   0.0  0
 6KQ  CONST_10  C47  C46  C45  C44     0.00   0.0  0
 6KQ  CONST_11  C48  C47  C46  C45     0.00   0.0  0
 6KQ  CONST_12  C48  C43  C44  C45     0.00   0.0  0
 6KQ  CONST_13  O39  C2   C3   C4    180.00   0.0  0
 6KQ  CONST_14  O39  C2   C7   C6    180.00   0.0  0
 6KQ  CONST_15  S8   C5   C6   C7    180.00   0.0  0
 6KQ  CONST_16  S8   C5   C4   C3    180.00   0.0  0
 6KQ  CONST_17  C46  C47  C48  C42   180.00   0.0  0
 6KQ  CONST_18  C44  C43  C48  C42   180.00   0.0  0
 6KQ  CONST_19  H1   C4   C3   C2    180.00   0.0  0
 6KQ  CONST_20  H2   C6   C7   C2    180.00   0.0  0
 6KQ  CONST_21  H18  C3   C2   C7    180.00   0.0  0
 6KQ  CONST_22  H3   C7   C2   C3    180.00   0.0  0
 6KQ  CONST_23  H25  C47  C48  C43   180.00   0.0  0
 6KQ  CONST_24  H23  C45  C44  C43   180.00   0.0  0
 6KQ  CONST_25  H24  C46  C45  C44   180.00   0.0  0
 6KQ  CONST_26  H21  C43  C44  C45   180.00   0.0  0
 6KQ  CONST_27  H22  C44  C45  C46   180.00   0.0  0
 6KQ  Var_01    C31  C30  C29  O28    35.08  30.0  1
 6KQ  Var_02    H29  C25  O26  C27  -154.78  30.0  1
 6KQ  Var_03    O9   S8   C5   C4   -161.74  30.0  2
 6KQ  Var_04    C47  C48  C42  N11    91.59  30.0  2
 6KQ  Var_05    C3   C2   O39  C40    -0.10  30.0  2
 6KQ  Var_06    C5   S8   N11  C16   -65.44  30.0  1
 6KQ  Var_07    C48  C42  N11  C16    60.62  30.0  3
 6KQ  Var_08    H15  C40  O39  C2     61.32  30.0  3
 6KQ  Var_09    S8   N11  C16  C17  -128.95  30.0  3
 6KQ  Var_10    O22  C21  N20  C19    -5.79  30.0  2

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
 6KQ  chir_01  C17  C19  C16  O18  negativ
 6KQ  chir_02  C31  C30  C24  C27  negativ
 6KQ  chir_03  C19  N20  C32  C17  negativ
 6KQ  chir_04  C24  O23  C25  C31  negativ
 6KQ  chir_05  C27  O26  O28  C31  negativ
 6KQ  chir_06  C51  C59  C52  C32  negativ
 6KQ  chir_07  C53  C52  C54  C60  positiv
 6KQ  chir_08  C55  C56  C54  C59  positiv
 6KQ  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
 6KQ  plan-1  C2   0.020
 6KQ  plan-1  C4   0.020
 6KQ  plan-1  C6   0.020
 6KQ  plan-1  C7   0.020
 6KQ  plan-1  O39  0.020
 6KQ  plan-1  C3   0.020
 6KQ  plan-1  C5   0.020
 6KQ  plan-1  S8   0.020
 6KQ  plan-1  H1   0.020
 6KQ  plan-1  H2   0.020
 6KQ  plan-1  H3   0.020
 6KQ  plan-1  H18  0.020
 6KQ  plan-2  C42  0.020
 6KQ  plan-2  C43  0.020
 6KQ  plan-2  C44  0.020
 6KQ  plan-2  C45  0.020
 6KQ  plan-2  C46  0.020
 6KQ  plan-2  C47  0.020
 6KQ  plan-2  C48  0.020
 6KQ  plan-2  H21  0.020
 6KQ  plan-2  H22  0.020
 6KQ  plan-2  H23  0.020
 6KQ  plan-2  H24  0.020
 6KQ  plan-2  H25  0.020
 6KQ  plan-3  C21  0.020
 6KQ  plan-3  N20  0.020
 6KQ  plan-3  O22  0.020
 6KQ  plan-3  O23  0.020

