# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun  9 20:51:43 2020
#   Inital geometry file: a 240 line input string
#   Ligand name: (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1~3,32~.1~3,33~.1~6,9~.1~12,16~.0~18,22~.0~29,36~.0~31,35~]hentetracontan-24-one (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@H]1[C@@H](C[C@H](O)CN)O[C@H]2C[C@H]3O[C@@H](CC[C@@H]4O[C@@H](CC[C@@]56C[C@H]7O[C@@H]8[C@@H](O[C@H]9CC[C@H](CC(=O)C[C@H]12)O[C@@H]9[C@@H]8O5)[C@H]7O6)CC4=C)C[C@@H](C)C3=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
 6K9  6K9  '(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1~3,32~.1~3,33~.1~6,9~.1~12,16~.0~18,22~.0~29,36~.0~31,35~]hentetracontan-24-one (non-preferred name)'  ligand  111  52  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6K9
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
 6K9  C10   C  CR15  0   0.021   5.4285   2.7915   1.6096
 6K9  O10   O  O2    0  -0.504   4.0668   3.1273   1.6447
 6K9  C11   C  CR15  0  -0.069   5.8719   1.5842   2.4425
 6K9  O11   O  O2    0  -0.503   4.9493   0.5188   2.3179
 6K9  C12   C  CR15  0  -0.044   7.1595   1.1193   1.7243
 6K9  O12   O  O     0  -0.485   7.2529   1.8888   0.5282
 6K9  C13   C  CH2   0  -0.458   6.8720  -0.3405   1.4198
 6K9  C14   C  CT    0   0.504   5.3503  -0.3393   1.2784
 6K9  C15   C  CH2   0  -0.495   4.6549  -1.6782   1.4909
 6K9  C16   C  CH2   0  -0.471   4.7199  -2.6319   0.2942
 6K9  C17   C  CR15  0   0.063   3.5250  -2.5521  -0.6455
 6K9  C18   C  CH2   0  -0.540   3.7082  -3.3475  -1.9334
 6K9  C19   C  CR5   0   0.116   2.3045  -3.7563  -2.2489
 6K9  C20   C  CR15  0   0.059   1.6208  -3.9199  -0.9154
 6K9  C21   C  CH2   0  -0.452   0.1452  -3.5615  -0.8951
 6K9  C22   C  CH2   0  -0.440  -0.4717  -3.6739   0.4970
 6K9  C23   C  CH1   0   0.058  -1.9803  -3.8458   0.4976
 6K9  C24   C  CH2   0  -0.415  -2.5394  -4.0102   1.9015
 6K9  C25   C  CH1   0  -0.301  -4.0657  -4.1184   1.8810
 6K9  C26   C  C     0   0.187  -4.6303  -2.9634   1.0882
 6K9  C27   C  CH1   0  -0.003  -3.9816  -2.8233  -0.2740
 6K9  C28   C  CH2   0  -0.540  -4.4364  -1.6547  -1.1367
 6K9  C29   C  CR15  0   0.124  -4.0651  -0.2670  -0.6141
 6K9  C30   C  CR15  0  -0.310  -3.1783   0.5807  -1.5368
 6K9  C31   C  CR15  0   0.070  -3.5595   2.0321  -1.1830
 6K9  C32   C  CR15  0   0.040  -4.7375   1.8469  -0.1967
 6K9  C33   C  CH2   0  -0.508  -5.8689   2.8499  -0.2758
 6K9  C34   C  CH1   0   0.048  -6.9943   2.5784   0.7240
 6K9  C35   C  CH2   0  -0.283  -7.9755   3.7401   0.7414
 6K9  C36   C  C2    0  -0.630   1.7581  -3.8939  -3.4491
 6K9  C37   C  CH3   0  -0.677  -4.6273  -4.2743   3.2848
 6K9  C04   C  CH2   0  -0.495   0.8945   2.1478  -0.0217
 6K9  C03   C  CH1   0   0.082   1.4938   1.7454  -1.3678
 6K9  C05   C  CH2   0  -0.479   1.8315   3.0498   0.7760
 6K9  C02   C  CH2   0  -0.586   0.7176   0.6065  -2.0258
 6K9  C01   C  C     0   0.403  -0.7365   0.9637  -2.2420
 6K9  C39   C  CH2   0  -0.614  -1.7147   0.2303  -1.3714
 6K9  O01   O  O     0  -0.387  -1.0630   1.7912  -3.0622
 6K9  O32   O  O     0  -0.540  -5.2225   0.5383  -0.4580
 6K9  C38   C  C2    0  -0.630  -5.6082  -2.1784   1.5303
 6K9  N35   N  NH2   0  -0.801  -9.0032   3.5631   1.7540
 6K9  O31   O  O2    0  -0.490  -3.9077   2.7337  -2.3490
 6K9  O34   O  OH1   0  -0.692  -7.7089   1.3969   0.4249
 6K9  O27   O  O2    0  -0.488  -2.5732  -2.7305  -0.1400
 6K9  O20   O  O     0  -0.521   2.3725  -3.1198  -0.0132
 6K9  C06   C  CH1   0   0.060   3.1651   2.3395   0.8844
 6K9  C07   C  CH1   0   0.043   3.6909   2.0877  -0.5252
 6K9  O07   O  O2    0  -0.488   2.8141   1.2566  -1.2366
 6K9  C08   C  CH1   0  -0.027   5.0627   1.4294  -0.4934
 6K9  O14   O  O2    0  -0.504   4.9446   0.1143   0.0105
 6K9  C09   C  CR15  0  -0.072   5.9813   2.4075   0.2385
 6K9  C40   C  CH3   0  -0.407  -3.5348   4.0888  -2.3508
 6K9  H101  H  HCR5  0   0.271   5.9665   3.6746   1.9673
 6K9  H111  H  HCR5  0   0.269   6.0033   1.8111   3.5012
 6K9  H121  H  HCR5  0   0.265   8.0725   1.2721   2.3000
 6K9  H131  H  HCH2  0   0.264   7.4004  -0.7015   0.5376
 6K9  H132  H  HCH2  0   0.251   7.1637  -0.9626   2.2691
 6K9  H151  H  HCH2  0   0.244   5.1016  -2.1491   2.3690
 6K9  H152  H  HCH2  0   0.248   3.6091  -1.4869   1.7470
 6K9  H161  H  HCH2  0   0.237   5.6307  -2.4623  -0.2870
 6K9  H162  H  HCH2  0   0.233   4.7910  -3.6621   0.6546
 6K9  H171  H  HCR5  0   0.245   3.3086  -1.5065  -0.8865
 6K9  H181  H  HCH2  0   0.258   4.1809  -2.7666  -2.7249
 6K9  H182  H  HCH2  0   0.248   4.3306  -4.2322  -1.7530
 6K9  H201  H  HCR5  0   0.221   1.7105  -4.9726  -0.6006
 6K9  H211  H  HCH2  0   0.231   0.0010  -2.5581  -1.3021
 6K9  H212  H  HCH2  0   0.225  -0.3658  -4.2493  -1.5764
 6K9  H222  H  HCH2  0   0.227  -0.0561  -4.5470   1.0105
 6K9  H221  H  HCH2  0   0.227  -0.2007  -2.8045   1.1019
 6K9  H231  H  HCH1  0   0.191  -2.2260  -4.7563  -0.0769
 6K9  H242  H  HCH2  0   0.234  -2.1126  -4.9067   2.3593
 6K9  H241  H  HCH2  0   0.221  -2.2381  -3.1567   2.5193
 6K9  HBN   H  HCH1  0   0.237  -4.3129  -5.0316   1.3207
 6K9  H271  H  HCH1  0   0.224  -4.2263  -3.7434  -0.8331
 6K9  H282  H  HCH2  0   0.260  -4.0133  -1.8031  -2.1337
 6K9  H281  H  HCH2  0   0.261  -5.5187  -1.7210  -1.2671
 6K9  H291  H  HCR5  0   0.221  -3.5699  -0.3576   0.3653
 6K9  H301  H  HCR5  0   0.261  -3.4867   0.4040  -2.5724
 6K9  H311  H  HCR5  0   0.221  -2.7380   2.5413  -0.6611
 6K9  H321  H  HCR5  0   0.216  -4.3192   1.8674   0.8227
 6K9  H332  H  HCH2  0   0.239  -5.4542   3.8374  -0.0589
 6K9  H331  H  HCH2  0   0.236  -6.2772   2.8903  -1.2896
 6K9  H341  H  HCH1  0   0.183  -6.5383   2.5071   1.7275
 6K9  H351  H  HCH2  0   0.196  -7.3961   4.6664   0.8602
 6K9  H352  H  HCH2  0   0.216  -8.4593   3.8029  -0.2381
 6K9  H361  H  H     0   0.239   2.3376  -3.7401  -4.3508
 6K9  H362  H  H     0   0.236   0.7191  -4.1675  -3.5828
 6K9  H371  H  HCH3  0   0.221  -4.4318  -3.3924   3.8978
 6K9  H373  H  HCH3  0   0.232  -5.7045  -4.4440   3.2776
 6K9  H372  H  HCH3  0   0.236  -4.1659  -5.1306   3.7787
 6K9  H042  H  HCH2  0   0.252  -0.0590   2.6559  -0.1880
 6K9  H041  H  HCH2  0   0.232   0.6756   1.2472   0.5625
 6K9  H031  H  HCH1  0   0.216   1.4905   2.6248  -2.0291
 6K9  H052  H  HCH2  0   0.229   1.9535   4.0157   0.2751
 6K9  H051  H  HCH2  0   0.253   1.4095   3.2451   1.7643
 6K9  H022  H  HCH2  0   0.283   1.1686   0.3674  -2.9924
 6K9  H021  H  HCH2  0   0.252   0.8040  -0.2782  -1.3899
 6K9  H391  H  HCH2  0   0.271  -1.4034   0.3711  -0.3282
 6K9  H392  H  HCH2  0   0.303  -1.5586  -0.8401  -1.5470
 6K9  H381  H  H     0   0.242  -6.0575  -2.3217   2.5039
 6K9  H382  H  H     0   0.239  -6.0059  -1.3601   0.9484
 6K9  H353  H  HNH2  0   0.337  -8.5890   3.6688   2.6723
 6K9  H354  H  HNH2  0   0.347  -9.6797   4.3110   1.6748
 6K9  H342  H  HOH1  0   0.453  -7.0599   0.7248   0.1844
 6K9  H061  H  HCH1  0   0.230   2.9886   1.3736   1.3665
 6K9  H071  H  HCH1  0   0.213   3.7974   3.0622  -1.0336
 6K9  H081  H  HCH1  0   0.255   5.4303   1.3199  -1.5202
 6K9  H091  H  HCR5  0   0.277   6.1044   3.2782  -0.4110
 6K9  H413  H  HCH3  0   0.209  -2.4552   4.2127  -2.2126
 6K9  H412  H  HCH3  0   0.231  -3.8043   4.5034  -3.3220
 6K9  H411  H  HCH3  0   0.205  -4.0463   4.6749  -1.5797

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
 6K9  C18  C17   single  1.525  0.020  1.525
 6K9  C18  C19   single  1.496  0.020  1.496
 6K9  C17  C16   single  1.522  0.020  1.522
 6K9  C17  O20   single  1.432  0.020  1.432
 6K9  C36  C19   double  1.326  0.020  1.326
 6K9  C19  C20   single  1.507  0.020  1.507
 6K9  C16  C15   single  1.532  0.020  1.532
 6K9  O20  C20   single  1.421  0.020  1.421
 6K9  C05  C04   single  1.526  0.020  1.526
 6K9  C05  C06   single  1.515  0.020  1.515
 6K9  O11  C11   single  1.415  0.020  1.415
 6K9  O11  C14   single  1.406  0.020  1.406
 6K9  C04  C03   single  1.527  0.020  1.527
 6K9  C15  C14   single  1.524  0.020  1.524
 6K9  C20  C21   single  1.519  0.020  1.519
 6K9  O10  C06   single  1.418  0.020  1.418
 6K9  O10  C10   single  1.403  0.020  1.403
 6K9  C06  C07   single  1.525  0.020  1.525
 6K9  C11  C10   single  1.532  0.020  1.532
 6K9  C11  C12   single  1.546  0.020  1.546
 6K9  C21  C22   single  1.527  0.020  1.527
 6K9  C14  C13   single  1.528  0.020  1.528
 6K9  C14  O14   single  1.406  0.020  1.406
 6K9  C10  C09   single  1.527  0.020  1.527
 6K9  C02  C03   single  1.527  0.020  1.527
 6K9  C02  C01   single  1.513  0.020  1.513
 6K9  C03  O07   single  1.414  0.020  1.414
 6K9  C13  C12   single  1.519  0.020  1.519
 6K9  C22  C23   single  1.518  0.020  1.518
 6K9  C12  O12   single  1.425  0.020  1.425
 6K9  C07  O07   single  1.402  0.020  1.402
 6K9  C07  C08   single  1.522  0.020  1.522
 6K9  O14  C08   single  1.413  0.020  1.413
 6K9  O34  C34   single  1.413  0.020  1.413
 6K9  C08  C09   single  1.528  0.020  1.528
 6K9  C01  C39   single  1.501  0.020  1.501
 6K9  C01  O01   double  1.210  0.020  1.210
 6K9  C09  O12   single  1.404  0.020  1.404
 6K9  C39  C30   single  1.514  0.020  1.514
 6K9  C23  O27   single  1.415  0.020  1.415
 6K9  C23  C24   single  1.520  0.020  1.520
 6K9  C32  O32   single  1.420  0.020  1.420
 6K9  C32  C33   single  1.514  0.020  1.514
 6K9  C32  C31   single  1.548  0.020  1.548
 6K9  C34  C35   single  1.521  0.020  1.521
 6K9  C34  C33   single  1.530  0.020  1.530
 6K9  O27  C27   single  1.418  0.020  1.418
 6K9  C35  N35   single  1.454  0.020  1.454
 6K9  C29  C30   single  1.535  0.020  1.535
 6K9  C29  O32   single  1.419  0.020  1.419
 6K9  C29  C28   single  1.529  0.020  1.529
 6K9  C30  C31   single  1.542  0.020  1.542
 6K9  C31  O31   single  1.405  0.020  1.405
 6K9  C24  C25   single  1.530  0.020  1.530
 6K9  C27  C28   single  1.522  0.020  1.522
 6K9  C27  C26   single  1.515  0.020  1.515
 6K9  O31  C40   single  1.405  0.020  1.405
 6K9  C25  C26   single  1.510  0.020  1.510
 6K9  C25  C37   single  1.520  0.020  1.520
 6K9  C26  C38   double  1.330  0.020  1.330
 6K9  C10  H101  single  0.970  0.020  1.090
 6K9  C11  H111  single  0.970  0.020  1.090
 6K9  C12  H121  single  0.970  0.020  1.090
 6K9  C13  H131  single  0.970  0.020  1.090
 6K9  C13  H132  single  0.970  0.020  1.090
 6K9  C15  H151  single  0.970  0.020  1.090
 6K9  C15  H152  single  0.970  0.020  1.090
 6K9  C16  H161  single  0.970  0.020  1.090
 6K9  C16  H162  single  0.970  0.020  1.090
 6K9  C17  H171  single  0.970  0.020  1.090
 6K9  C18  H181  single  0.970  0.020  1.090
 6K9  C18  H182  single  0.970  0.020  1.090
 6K9  C20  H201  single  0.970  0.020  1.090
 6K9  C21  H211  single  0.970  0.020  1.090
 6K9  C21  H212  single  0.970  0.020  1.090
 6K9  C22  H222  single  0.970  0.020  1.090
 6K9  C22  H221  single  0.970  0.020  1.090
 6K9  C23  H231  single  0.970  0.020  1.090
 6K9  C24  H242  single  0.970  0.020  1.090
 6K9  C24  H241  single  0.970  0.020  1.090
 6K9  C25  HBN   single  0.970  0.020  1.090
 6K9  C27  H271  single  0.970  0.020  1.090
 6K9  C28  H282  single  0.970  0.020  1.090
 6K9  C28  H281  single  0.970  0.020  1.090
 6K9  C29  H291  single  0.970  0.020  1.090
 6K9  C30  H301  single  0.970  0.020  1.090
 6K9  C31  H311  single  0.970  0.020  1.090
 6K9  C32  H321  single  0.970  0.020  1.090
 6K9  C33  H332  single  0.970  0.020  1.090
 6K9  C33  H331  single  0.970  0.020  1.090
 6K9  C34  H341  single  0.970  0.020  1.090
 6K9  C35  H351  single  0.970  0.020  1.090
 6K9  C35  H352  single  0.970  0.020  1.090
 6K9  C36  H361  single  0.930  0.020  1.080
 6K9  C36  H362  single  0.930  0.020  1.080
 6K9  C37  H371  single  0.970  0.020  1.090
 6K9  C37  H373  single  0.970  0.020  1.090
 6K9  C37  H372  single  0.970  0.020  1.090
 6K9  C04  H042  single  0.970  0.020  1.090
 6K9  C04  H041  single  0.970  0.020  1.090
 6K9  C03  H031  single  0.970  0.020  1.090
 6K9  C05  H052  single  0.970  0.020  1.090
 6K9  C05  H051  single  0.970  0.020  1.090
 6K9  C02  H022  single  0.970  0.020  1.090
 6K9  C02  H021  single  0.970  0.020  1.090
 6K9  C39  H391  single  0.970  0.020  1.090
 6K9  C39  H392  single  0.970  0.020  1.090
 6K9  C38  H381  single  0.930  0.020  1.080
 6K9  C38  H382  single  0.930  0.020  1.080
 6K9  N35  H353  single  0.890  0.020  1.040
 6K9  N35  H354  single  0.890  0.020  1.040
 6K9  O34  H342  single  0.850  0.020  0.980
 6K9  C06  H061  single  0.970  0.020  1.090
 6K9  C07  H071  single  0.970  0.020  1.090
 6K9  C08  H081  single  0.970  0.020  1.090
 6K9  C09  H091  single  0.970  0.020  1.090
 6K9  C40  H413  single  0.970  0.020  1.090
 6K9  C40  H412  single  0.970  0.020  1.090
 6K9  C40  H411  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
 6K9  H101  C10  C09   108.57  3.000
 6K9  H101  C10  C11   108.42  3.000
 6K9  C09   C10  C11   100.67  3.000
 6K9  H101  C10  O10   106.01  3.000
 6K9  C09   C10  O10   115.72  3.000
 6K9  C11   C10  O10   117.12  3.000
 6K9  C06   O10  C10   118.08  3.000
 6K9  H111  C11  C12   114.40  3.000
 6K9  H111  C11  O11   108.71  3.000
 6K9  C12   C11  O11   106.01  3.000
 6K9  H111  C11  C10   113.48  3.000
 6K9  C12   C11  C10   103.03  3.000
 6K9  O11   C11  C10   110.90  3.000
 6K9  C14   O11  C11   109.79  3.000
 6K9  H121  C12  C13   113.53  3.000
 6K9  H121  C12  O12   108.21  3.000
 6K9  C13   C12  O12   111.29  3.000
 6K9  H121  C12  C11   114.21  3.000
 6K9  O12   C12  C11   106.38  3.000
 6K9  C13   C12  C11   102.97  3.000
 6K9  C09   O12  C12   108.26  3.000
 6K9  H132  C13  H131  108.14  3.000
 6K9  H132  C13  C14   109.77  3.000
 6K9  H131  C13  C14   114.09  3.000
 6K9  H132  C13  C12   109.94  3.000
 6K9  H131  C13  C12   112.89  3.000
 6K9  C14   C13  C12   101.90  3.000
 6K9  O14   C14  C15   106.11  3.000
 6K9  O14   C14  C13   111.77  3.000
 6K9  C15   C14  C13   116.16  3.000
 6K9  O14   C14  O11   112.79  3.000
 6K9  C13   C14  O11   102.48  3.000
 6K9  C15   C14  O11   107.64  3.000
 6K9  H152  C15  H151  106.16  3.000
 6K9  H152  C15  C16   109.42  3.000
 6K9  H151  C15  C16   110.03  3.000
 6K9  H152  C15  C14   108.39  3.000
 6K9  H151  C15  C14   107.72  3.000
 6K9  C16   C15  C14   114.76  3.000
 6K9  H162  C16  H161  105.49  3.000
 6K9  H162  C16  C17   107.68  3.000
 6K9  H161  C16  C17   108.51  3.000
 6K9  H162  C16  C15   109.38  3.000
 6K9  H161  C16  C15   110.73  3.000
 6K9  C17   C16  C15   114.61  3.000
 6K9  H171  C17  O20   108.47  3.000
 6K9  H171  C17  C18   109.64  3.000
 6K9  O20   C17  C18   105.24  3.000
 6K9  H171  C17  C16   109.94  3.000
 6K9  O20   C17  C16   109.78  3.000
 6K9  C18   C17  C16   113.57  3.000
 6K9  H182  C18  H181  107.66  3.000
 6K9  H182  C18  C19   110.30  3.000
 6K9  H181  C18  C19   113.56  3.000
 6K9  H182  C18  C17   110.49  3.000
 6K9  H181  C18  C17   112.80  3.000
 6K9  C19   C18  C17   102.00  3.000
 6K9  C36   C19  C20   127.05  3.000
 6K9  C20   C19  C18   105.59  3.000
 6K9  C36   C19  C18   127.31  3.000
 6K9  H201  C20  O20   108.26  3.000
 6K9  H201  C20  C21   107.50  3.000
 6K9  O20   C20  C21   111.88  3.000
 6K9  H201  C20  C19   108.62  3.000
 6K9  C21   C20  C19   115.27  3.000
 6K9  O20   C20  C19   105.11  3.000
 6K9  H212  C21  H211  106.47  3.000
 6K9  H212  C21  C22   109.42  3.000
 6K9  H211  C21  C22   110.73  3.000
 6K9  H212  C21  C20   107.28  3.000
 6K9  H211  C21  C20   109.88  3.000
 6K9  C22   C21  C20   112.79  3.000
 6K9  H221  C22  H222  106.29  3.000
 6K9  H221  C22  C23   109.64  3.000
 6K9  H222  C22  C23   106.66  3.000
 6K9  H221  C22  C21   110.23  3.000
 6K9  H222  C22  C21   109.45  3.000
 6K9  C23   C22  C21   114.22  3.000
 6K9  H231  C23  O27   108.80  3.000
 6K9  H231  C23  C24   108.03  3.000
 6K9  O27   C23  C24   110.32  3.000
 6K9  H231  C23  C22   108.32  3.000
 6K9  C24   C23  C22   112.21  3.000
 6K9  O27   C23  C22   109.08  3.000
 6K9  H241  C24  H242  107.17  3.000
 6K9  H241  C24  C25   109.69  3.000
 6K9  H242  C24  C25   109.69  3.000
 6K9  H241  C24  C23   109.59  3.000
 6K9  H242  C24  C23   109.38  3.000
 6K9  C25   C24  C23   111.23  3.000
 6K9  HBN   C25  C37   107.60  3.000
 6K9  HBN   C25  C26   106.48  3.000
 6K9  C37   C25  C26   115.16  3.000
 6K9  HBN   C25  C24   106.84  3.000
 6K9  C37   C25  C24   111.31  3.000
 6K9  C26   C25  C24   109.01  3.000
 6K9  C38   C26  C27   124.00  3.000
 6K9  C38   C26  C25   123.49  3.000
 6K9  C27   C26  C25   112.49  3.000
 6K9  H271  C27  O27   108.82  3.000
 6K9  H271  C27  C28   106.65  3.000
 6K9  O27   C27  C28   107.47  3.000
 6K9  H271  C27  C26   106.45  3.000
 6K9  C28   C27  C26   116.91  3.000
 6K9  O27   C27  C26   110.26  3.000
 6K9  H281  C28  H282  105.45  3.000
 6K9  H281  C28  C29   109.67  3.000
 6K9  H282  C28  C29   109.94  3.000
 6K9  H281  C28  C27   108.49  3.000
 6K9  H282  C28  C27   107.27  3.000
 6K9  C29   C28  C27   115.51  3.000
 6K9  H291  C29  O32   108.41  3.000
 6K9  H291  C29  C30   108.68  3.000
 6K9  O32   C29  C30   102.94  3.000
 6K9  H291  C29  C28   109.79  3.000
 6K9  O32   C29  C28   110.78  3.000
 6K9  C30   C29  C28   115.86  3.000
 6K9  H301  C30  C39   109.77  3.000
 6K9  H301  C30  C31   107.42  3.000
 6K9  C39   C30  C31   115.58  3.000
 6K9  H301  C30  C29   108.46  3.000
 6K9  C31   C30  C29   103.83  3.000
 6K9  C39   C30  C29   111.41  3.000
 6K9  H311  C31  O31   110.38  3.000
 6K9  H311  C31  C32   108.78  3.000
 6K9  O31   C31  C32   113.58  3.000
 6K9  H311  C31  C30   111.13  3.000
 6K9  O31   C31  C30   109.94  3.000
 6K9  C32   C31  C30   102.82  3.000
 6K9  H321  C32  O32   108.48  3.000
 6K9  H321  C32  C33   108.64  3.000
 6K9  O32   C32  C33   110.23  3.000
 6K9  H321  C32  C31   107.36  3.000
 6K9  C33   C32  C31   117.15  3.000
 6K9  O32   C32  C31   104.65  3.000
 6K9  H331  C33  H332  106.99  3.000
 6K9  H331  C33  C34   109.74  3.000
 6K9  H332  C33  C34   108.05  3.000
 6K9  H331  C33  C32   110.61  3.000
 6K9  H332  C33  C32   107.74  3.000
 6K9  C34   C33  C32   113.46  3.000
 6K9  H341  C34  O34   110.32  3.000
 6K9  H341  C34  C35   107.77  3.000
 6K9  O34   C34  C35   108.35  3.000
 6K9  H341  C34  C33   107.55  3.000
 6K9  C35   C34  C33   110.28  3.000
 6K9  O34   C34  C33   112.47  3.000
 6K9  H352  C35  H351  106.35  3.000
 6K9  H352  C35  N35   108.54  3.000
 6K9  H351  C35  N35   113.59  3.000
 6K9  H352  C35  C34   108.59  3.000
 6K9  H351  C35  C34   107.75  3.000
 6K9  N35   C35  C34   111.78  3.000
 6K9  H362  C36  H361  116.53  3.000
 6K9  H362  C36  C19   122.24  3.000
 6K9  H361  C36  C19   121.23  3.000
 6K9  H372  C37  H373  107.37  3.000
 6K9  H372  C37  H371  107.71  3.000
 6K9  H373  C37  H371  107.83  3.000
 6K9  H372  C37  C25   110.03  3.000
 6K9  H373  C37  C25   112.01  3.000
 6K9  H371  C37  C25   111.70  3.000
 6K9  H041  C04  H042  106.79  3.000
 6K9  H041  C04  C05   109.26  3.000
 6K9  H042  C04  C05   109.90  3.000
 6K9  H041  C04  C03   109.38  3.000
 6K9  H042  C04  C03   109.31  3.000
 6K9  C05   C04  C03   112.06  3.000
 6K9  H031  C03  O07   109.56  3.000
 6K9  H031  C03  C02   109.60  3.000
 6K9  O07   C03  C02   104.88  3.000
 6K9  H031  C03  C04   108.54  3.000
 6K9  O07   C03  C04   112.07  3.000
 6K9  C02   C03  C04   112.13  3.000
 6K9  H051  C05  H052  107.42  3.000
 6K9  H051  C05  C06   111.05  3.000
 6K9  H052  C05  C06   110.38  3.000
 6K9  H051  C05  C04   109.97  3.000
 6K9  H052  C05  C04   110.53  3.000
 6K9  C06   C05  C04   107.51  3.000
 6K9  H021  C02  H022  107.74  3.000
 6K9  H021  C02  C01   110.50  3.000
 6K9  H022  C02  C01   108.78  3.000
 6K9  H021  C02  C03   108.22  3.000
 6K9  H022  C02  C03   109.54  3.000
 6K9  C01   C02  C03   111.96  3.000
 6K9  O01   C01  C39   123.47  3.000
 6K9  O01   C01  C02   121.18  3.000
 6K9  C39   C01  C02   115.35  3.000
 6K9  H392  C39  H391  103.72  3.000
 6K9  H392  C39  C01   106.95  3.000
 6K9  H391  C39  C01   107.68  3.000
 6K9  H392  C39  C30   110.26  3.000
 6K9  H391  C39  C30   110.38  3.000
 6K9  C01   C39  C30   116.97  3.000
 6K9  C32   O32  C29   105.35  3.000
 6K9  H382  C38  H381  115.61  3.000
 6K9  H382  C38  C26   122.62  3.000
 6K9  H381  C38  C26   121.77  3.000
 6K9  H354  N35  H353  105.50  3.000
 6K9  H354  N35  C35   109.16  3.000
 6K9  H353  N35  C35   109.25  3.000
 6K9  C40   O31  C31   114.64  3.000
 6K9  H342  O34  C34   107.16  3.000
 6K9  C27   O27  C23   114.04  3.000
 6K9  C20   O20  C17   111.63  3.000
 6K9  H061  C06  C07   108.49  3.000
 6K9  H061  C06  C05   107.67  3.000
 6K9  C07   C06  C05   108.34  3.000
 6K9  H061  C06  O10   110.90  3.000
 6K9  C07   C06  O10   111.59  3.000
 6K9  C05   C06  O10   109.73  3.000
 6K9  H071  C07  C08   107.72  3.000
 6K9  H071  C07  O07   110.48  3.000
 6K9  C08   C07  O07   108.54  3.000
 6K9  H071  C07  C06   108.24  3.000
 6K9  C08   C07  C06   111.27  3.000
 6K9  O07   C07  C06   110.56  3.000
 6K9  C07   O07  C03   115.22  3.000
 6K9  H081  C08  C09   108.12  3.000
 6K9  H081  C08  O14   105.60  3.000
 6K9  C09   C08  O14   118.36  3.000
 6K9  H081  C08  C07   109.02  3.000
 6K9  C09   C08  C07   105.96  3.000
 6K9  O14   C08  C07   109.55  3.000
 6K9  C08   O14  C14   126.68  3.000
 6K9  H091  C09  C08   107.03  3.000
 6K9  H091  C09  O12   108.35  3.000
 6K9  C08   C09  O12   114.01  3.000
 6K9  H091  C09  C10   111.95  3.000
 6K9  O12   C09  C10   103.62  3.000
 6K9  C08   C09  C10   111.92  3.000
 6K9  H411  C40  H412  107.96  3.000
 6K9  H411  C40  H413  108.11  3.000
 6K9  H412  C40  H413  108.25  3.000
 6K9  H411  C40  O31   113.02  3.000
 6K9  H412  C40  O31   107.60  3.000
 6K9  H413  C40  O31   111.74  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
 6K9  Var_01  C17   C16  C15  C14   -93.59  30.0  1
 6K9  Var_02  C20   C19  C18  C17   -31.78  30.0  1
 6K9  Var_03  C23   C22  C21  C20  -158.04  30.0  1
 6K9  Var_04  C02   C01  C39  C30   178.75  30.0  1
 6K9  Var_05  C06   C05  C04  C03   -54.05  30.0  1
 6K9  Var_06  C39   C01  C02  C03  -109.92  30.0  1
 6K9  Var_07  H361  C36  C19  C18     2.11  30.0  2
 6K9  Var_08  H381  C38  C26  C25     0.45  30.0  2
 6K9  Var_09  H413  C40  O31  C31    58.03  30.0  3
 6K9  Var_10  H353  N35  C35  C34    70.26  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
 6K9  chir_01  C10  O10  C11  C09  negativ
 6K9  chir_02  C11  O11  C12  C10  negativ
 6K9  chir_03  C12  O12  C13  C11  positiv
 6K9  chir_04  C14  O14  C15  C13  negativ
 6K9  chir_05  C17  O20  C18  C16  positiv
 6K9  chir_06  C20  O20  C19  C21  positiv
 6K9  chir_07  C23  O27  C24  C22  positiv
 6K9  chir_08  C25  C37  C26  C24  negativ
 6K9  chir_09  C27  O27  C26  C28  negativ
 6K9  chir_10  C29  O32  C30  C28  positiv
 6K9  chir_11  C30  C39  C29  C31  negativ
 6K9  chir_12  C31  O31  C32  C30  negativ
 6K9  chir_13  C32  O32  C31  C33  negativ
 6K9  chir_14  C34  O34  C35  C33  positiv
 6K9  chir_15  C03  C04  C02  O07  positiv
 6K9  chir_16  C06  O10  C05  C07  negativ
 6K9  chir_17  C07  O07  C08  C06  positiv
 6K9  chir_18  C08  O14  C09  C07  positiv
 6K9  chir_19  C09  O12  C10  C08  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
 6K9  plan-1  C02  0.020
 6K9  plan-1  C01  0.020
 6K9  plan-1  C39  0.020
 6K9  plan-1  O01  0.020

