# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon May 25 16:23:55 2020
#   Inital geometry file: a 277 line input string
#   Ligand name: 2-{2-[2-(2-{4-[(alpha-D-mannopyranosyloxy)methyl]-1H-1,2,3-triazol-1-yl}ethoxy)ethoxy]ethoxy}ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)c1ccc2C(c3ccc(cc3Oc2c1)N(CC)CC)c4ccccc4C(=O)OCCOCCOCCOCCn5cc(CO[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)nn5
#
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
 2KO  2KO  '2-{2-[2-(2-{4-[(alpha-D-mannopyranosyloxy)methyl]-1H-1,2,3-triazol-1-yl}ethoxy)ethoxy]ethoxy}ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate'  ligand  123  62  .  2022-07-22  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_2KO
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
 2KO  C5   C  CH2   0  -0.172    0.1474  -3.8803  -3.2418
 2KO  C3   C  CH2   0  -0.169    0.9354  -2.1355  -4.5920
 2KO  C2   C  CH2   0  -0.213    1.8098  -0.9110  -4.5539
 2KO  C1   C  CH2   0  -0.223   -8.4486   0.5205   2.3022
 2KO  C6   C  CH2   0  -0.165    0.1979  -4.4279  -1.8395
 2KO  C8   C  CH2   0  -0.177   -0.5717  -4.0925   0.3405
 2KO  C9   C  CH2   0  -0.175   -1.4471  -3.2099   1.1920
 2KO  C11  C  CH2   0  -0.332    1.7655  -2.9951   3.5210
 2KO  C12  C  CH3   0  -0.678    2.2071  -4.3764   3.0500
 2KO  C13  C  CH2   0  -0.330    9.2791   5.4521  -0.5941
 2KO  C14  C  CH3   0  -0.665    8.2900   6.6031  -0.7450
 2KO  O1   O  O2    0  -0.441    3.0847  -1.3242  -4.0480
 2KO  O7P  O  O     0  -0.438    3.8328   0.7793  -3.9643
 2KO  C7P  C  C     0   0.514    3.9864  -0.4011  -3.7657
 2KO  C1P  C  CR6   0  -0.095    5.2073  -1.0172  -3.1738
 2KO  C2P  C  CR6   0   0.216    5.7125  -0.5949  -1.9430
 2KO  C2C  C  CR16  0  -0.478    5.0244   0.4472  -1.0720
 2KO  C1C  C  CR66  0   0.043    5.9823   1.5380  -0.6803
 2KO  C6C  C  CR16  0  -0.298    6.4653   2.4555  -1.6080
 2KO  C5C  C  CR16  0  -0.357    7.3911   3.4244  -1.2827
 2KO  C4C  C  CR6   0   0.410    7.9090   3.5178   0.0289
 2KO  N1C  N  NT    0  -0.511    8.8809   4.4275   0.3521
 2KO  C23  C  CH2   0  -0.329    9.3828   4.5349   1.7077
 2KO  C24  C  CH3   0  -0.665    8.5104   5.3488   2.6573
 2KO  C3C  C  CR16  0  -0.499    7.3974   2.6175   0.9767
 2KO  C4B  C  CR66  0   0.362    6.4638   1.6569   0.6131
 2KO  O1B  O  O     0  -0.513    6.0493   0.8346   1.6182
 2KO  C1A  C  CR66  0   0.359    4.9812   0.0139   1.4157
 2KO  C6A  C  CR16  0  -0.495    4.4778  -0.5946   2.5565
 2KO  C5A  C  CR6   0   0.410    3.3659  -1.4485   2.4890
 2KO  N1A  N  NT    0  -0.512    2.8252  -2.0110   3.6155
 2KO  C21  C  CH2   0  -0.332    3.4499  -1.8238   4.9111
 2KO  C22  C  CH3   0  -0.666    4.6592  -2.7154   5.1707
 2KO  C4A  C  CR16  0  -0.343    2.8124  -1.6680   1.2081
 2KO  C3A  C  CR16  0  -0.297    3.3435  -1.0533   0.0929
 2KO  C2A  C  CR66  0   0.071    4.4392  -0.1979   0.1577
 2KO  C3P  C  CR16  0  -0.295    6.8667  -1.2113  -1.4618
 2KO  C4P  C  CR16  0  -0.235    7.5109  -2.2021  -2.1807
 2KO  C5P  C  CR16  0  -0.264    6.9990  -2.6171  -3.4048
 2KO  C6P  C  CR16  0  -0.249    5.8415  -2.0364  -3.8887
 2KO  O4   O  O2    0  -0.479    0.7956  -2.6342  -3.2885
 2KO  O7   O  O2    0  -0.482   -0.5799  -3.6304  -0.9831
 2KO  O0A  O  O2    0  -0.483   -2.7861  -3.3669   0.7947
 2KO  C0B  C  CH2   0  -0.127   -3.6787  -2.5587   1.5107
 2KO  C0C  C  CH2   0  -0.343   -5.0791  -2.9495   1.0621
 2KO  N3T  N  NR5   0  -0.253   -6.0830  -2.1284   1.7043
 2KO  C4T  C  CR15  0  -0.070   -6.6748  -1.0186   1.2353
 2KO  C5T  C  CR5   0   0.128   -7.5089  -0.6297   2.2526
 2KO  N1T  N  N     0  -0.316   -7.3682  -1.5152   3.2608
 2KO  N2T  N  N     0  -0.105   -6.5029  -2.4093   2.9254
 2KO  O1M  O  O2    0  -0.503   -9.2696   0.4511   1.1511
 2KO  C1M  C  CH1   0   0.248  -10.2812   1.4082   1.0952
 2KO  O5M  O  O2    0  -0.500   -9.7917   2.7155   1.0596
 2KO  C5M  C  CH1   0  -0.015   -8.9901   3.0391  -0.0655
 2KO  C6M  C  CH2   0  -0.159   -8.5434   4.4753   0.1044
 2KO  O6M  O  OH1   0  -0.670   -7.7629   4.5723   1.2724
 2KO  C4M  C  CH1   0   0.033   -9.7829   2.8336  -1.3568
 2KO  O4M  O  OH1   0  -0.676   -8.9158   3.0811  -2.4377
 2KO  C3M  C  CH1   0   0.002  -10.3175   1.4060  -1.3968
 2KO  O3M  O  OH1   0  -0.673  -11.0724   1.2640  -2.5766
 2KO  C2M  C  CH1   0  -0.032  -11.1306   1.0994  -0.1414
 2KO  O2M  O  OH1   0  -0.669  -12.2839   1.9020  -0.1494
 2KO  H1   H  HCH2  0   0.210    0.6424  -4.6047  -3.9032
 2KO  H2   H  HCH2  0   0.208   -0.8956  -3.8008  -3.5801
 2KO  H3   H  HCH2  0   0.219   -0.0319  -1.8506  -5.0280
 2KO  H4   H  HCH2  0   0.214    1.3761  -2.8893  -5.2594
 2KO  H5   H  HCH2  0   0.253    1.9114  -0.4956  -5.5586
 2KO  H6   H  HCH2  0   0.247    1.3820  -0.1422  -3.9069
 2KO  H7   H  HCH2  0   0.239   -9.0472   0.4653   3.2198
 2KO  H8   H  HCH2  0   0.239   -7.8963   1.4654   2.3311
 2KO  H9   H  HCH2  0   0.210   -0.1756  -5.4608  -1.8626
 2KO  H10  H  HCH2  0   0.203    1.2420  -4.4732  -1.4975
 2KO  H11  H  HCH2  0   0.197    0.4466  -4.0790   0.7567
 2KO  H12  H  HCH2  0   0.219   -0.9172  -5.1347   0.4029
 2KO  H13  H  HCH2  0   0.211   -1.3148  -3.4965   2.2447
 2KO  H14  H  HCH2  0   0.211   -1.1271  -2.1619   1.1008
 2KO  H15  H  HCH2  0   0.230    0.9663  -2.6130   2.8784
 2KO  H16  H  HCH2  0   0.257    1.3160  -3.0813   4.5103
 2KO  H17  H  HCH3  0   0.242    2.9468  -4.8051   3.7258
 2KO  H18  H  HCH3  0   0.233    1.3530  -5.0545   3.0214
 2KO  H19  H  HCH3  0   0.228    2.6460  -4.3482   2.0521
 2KO  H20  H  HCH2  0   0.241    9.4735   4.9983  -1.5689
 2KO  H21  H  HCH2  0   0.251   10.2406   5.8449  -0.2618
 2KO  H22  H  HCH3  0   0.231    8.1571   7.1343   0.1969
 2KO  H23  H  HCH3  0   0.231    8.6567   7.3179  -1.4828
 2KO  H24  H  HCH3  0   0.229    7.3111   6.2558  -1.0767
 2KO  H25  H  HCR6  0   0.249    6.1038   2.4018  -2.6290
 2KO  H26  H  HCR6  0   0.259    7.7124   4.1013  -2.0606
 2KO  H27  H  HCH2  0   0.243    9.5477   3.5347   2.1150
 2KO  H28  H  HCH2  0   0.252   10.3722   4.9903   1.6514
 2KO  H29  H  HCH3  0   0.230    8.4180   6.3819   2.3221
 2KO  H30  H  HCH3  0   0.229    7.5066   4.9332   2.7476
 2KO  H31  H  HCH3  0   0.231    8.9550   5.3622   3.6532
 2KO  H32  H  HCR6  0   0.269    7.7063   2.6472   2.0122
 2KO  H33  H  HCR6  0   0.270    4.9701  -0.3790   3.4942
 2KO  H34  H  HCH2  0   0.244    3.7264  -0.7744   5.0343
 2KO  H35  H  HCH2  0   0.254    2.6906  -2.0134   5.6707
 2KO  H36  H  HCH3  0   0.232    5.0984  -2.4798   6.1407
 2KO  H37  H  HCH3  0   0.230    4.3782  -3.7681   5.1790
 2KO  H38  H  HCH3  0   0.230    5.4309  -2.5789   4.4128
 2KO  H39  H  HCR6  0   0.242    1.9627  -2.3201   1.0717
 2KO  H40  H  HCR6  0   0.236    2.8905  -1.2576  -0.8721
 2KO  H42  H  HCR6  0   0.259    7.2688  -0.9128  -0.5012
 2KO  H43  H  HCR6  0   0.263    8.4105  -2.6557  -1.7856
 2KO  H44  H  HCR6  0   0.263    7.4959  -3.3906  -3.9748
 2KO  H45  H  HCR6  0   0.263    5.4375  -2.3608  -4.8391
 2KO  H46  H  HCH2  0   0.216   -3.5795  -2.7103   2.5936
 2KO  H47  H  HCH2  0   0.217   -3.5046  -1.4925   1.3111
 2KO  H48  H  HCH2  0   0.280   -5.1837  -2.8233  -0.0144
 2KO  H49  H  HCH2  0   0.286   -5.2859  -3.9905   1.3060
 2KO  H50  H  HCR5  0   0.310   -6.4726  -0.6150   0.2577
 2KO  H51  H  HCH1  0   0.238  -10.9008   1.3631   2.0030
 2KO  H52  H  HCH1  0   0.225   -8.0982   2.3954  -0.1002
 2KO  H53  H  HCH2  0   0.212   -7.9777   4.7691  -0.7857
 2KO  H54  H  HCH2  0   0.194   -9.4312   5.1218   0.1506
 2KO  H55  H  HOH1  0   0.456   -7.3972   5.4603   1.3116
 2KO  H56  H  HCH1  0   0.213  -10.6301   3.5357  -1.3654
 2KO  H57  H  HOH1  0   0.452   -9.4020   2.9049  -3.2501
 2KO  H58  H  HCH1  0   0.228   -9.4521   0.7303  -1.4065
 2KO  H59  H  HOH1  0   0.457  -11.1193   0.3304  -2.8029
 2KO  H60  H  HCH1  0   0.234  -11.3890   0.0316  -0.1281
 2KO  H61  H  HOH1  0   0.456  -12.8780   1.5891   0.5397
 2KO  H62  H  HCR6  0   0.287    4.2073   0.9017  -1.6319

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
 2KO  C24  C23  single    1.525  0.020  1.525
 2KO  C23  N1C  single    1.449  0.020  1.449
 2KO  C12  C11  single    1.525  0.020  1.525
 2KO  C0B  O0A  single    1.401  0.020  1.401
 2KO  C0B  C0C  single    1.522  0.020  1.522
 2KO  C11  N1A  single    1.449  0.020  1.449
 2KO  C8   C9   single    1.507  0.020  1.507
 2KO  C8   O7   single    1.402  0.020  1.402
 2KO  N1C  C13  single    1.450  0.020  1.450
 2KO  N1C  C4C  single    1.370  0.020  1.370
 2KO  O0A  C9   single    1.405  0.020  1.405
 2KO  C0C  N3T  single    1.447  0.020  1.447
 2KO  C14  C13  single    1.525  0.020  1.525
 2KO  C3C  C4C  aromatic  1.404  0.020  1.404
 2KO  C3C  C4B  aromatic  1.388  0.020  1.388
 2KO  O7   C6   single    1.405  0.020  1.405
 2KO  C6   C5   single    1.506  0.020  1.506
 2KO  C4C  C5C  aromatic  1.413  0.020  1.413
 2KO  O1B  C4B  single    1.363  0.020  1.363
 2KO  O1B  C1A  single    1.362  0.020  1.362
 2KO  C6A  C1A  aromatic  1.387  0.020  1.387
 2KO  C6A  C5A  aromatic  1.404  0.020  1.404
 2KO  N1A  C5A  single    1.370  0.020  1.370
 2KO  N1A  C21  single    1.450  0.020  1.450
 2KO  C4B  C1C  aromatic  1.385  0.020  1.385
 2KO  N3T  N2T  aromatic  1.321  0.020  1.321
 2KO  N3T  C4T  aromatic  1.342  0.020  1.342
 2KO  C1A  C2A  aromatic  1.386  0.020  1.386
 2KO  C5A  C4A  aromatic  1.413  0.020  1.413
 2KO  C5   O4   single    1.405  0.020  1.405
 2KO  N2T  N1T  aromatic  1.289  0.020  1.289
 2KO  C21  C22  single    1.525  0.020  1.525
 2KO  C5C  C6C  aromatic  1.379  0.020  1.379
 2KO  C4T  C5T  aromatic  1.372  0.020  1.372
 2KO  O4   C3   single    1.403  0.020  1.403
 2KO  C1C  C6C  aromatic  1.391  0.020  1.391
 2KO  C1C  C2C  single    1.504  0.020  1.504
 2KO  C2A  C2C  single    1.507  0.020  1.507
 2KO  C2A  C3A  aromatic  1.392  0.020  1.392
 2KO  C4A  C3A  aromatic  1.380  0.020  1.380
 2KO  N1T  C5T  aromatic  1.349  0.020  1.349
 2KO  C2C  C2P  single    1.523  0.020  1.523
 2KO  C3   C2   single    1.505  0.020  1.505
 2KO  C5T  C1   single    1.486  0.020  1.486
 2KO  C2   O1   single    1.432  0.020  1.432
 2KO  O1   C7P  single    1.321  0.020  1.321
 2KO  C2P  C3P  aromatic  1.394  0.020  1.394
 2KO  C2P  C1P  aromatic  1.396  0.020  1.396
 2KO  C1   O1M  single    1.416  0.020  1.416
 2KO  C3P  C4P  aromatic  1.383  0.020  1.383
 2KO  O1M  C1M  single    1.394  0.020  1.394
 2KO  C7P  C1P  single    1.490  0.020  1.490
 2KO  C7P  O7P  double    1.207  0.020  1.207
 2KO  C1P  C6P  aromatic  1.397  0.020  1.397
 2KO  C4P  C5P  aromatic  1.390  0.020  1.390
 2KO  C3M  C2M  single    1.527  0.020  1.527
 2KO  C3M  O3M  single    1.408  0.020  1.408
 2KO  C3M  C4M  single    1.525  0.020  1.525
 2KO  C1M  C2M  single    1.532  0.020  1.532
 2KO  C1M  O5M  single    1.396  0.020  1.396
 2KO  O4M  C4M  single    1.408  0.020  1.408
 2KO  C2M  O2M  single    1.405  0.020  1.405
 2KO  C5M  C4M  single    1.529  0.020  1.529
 2KO  C5M  O5M  single    1.419  0.020  1.419
 2KO  C5M  C6M  single    1.514  0.020  1.514
 2KO  C6P  C5P  aromatic  1.382  0.020  1.382
 2KO  C6M  O6M  single    1.408  0.020  1.408
 2KO  C5   H1   single    0.970  0.020  1.090
 2KO  C5   H2   single    0.970  0.020  1.090
 2KO  C3   H3   single    0.970  0.020  1.090
 2KO  C3   H4   single    0.970  0.020  1.090
 2KO  C2   H5   single    0.970  0.020  1.090
 2KO  C2   H6   single    0.970  0.020  1.090
 2KO  C1   H7   single    0.970  0.020  1.090
 2KO  C1   H8   single    0.970  0.020  1.090
 2KO  C6   H9   single    0.970  0.020  1.090
 2KO  C6   H10  single    0.970  0.020  1.090
 2KO  C8   H11  single    0.970  0.020  1.090
 2KO  C8   H12  single    0.970  0.020  1.090
 2KO  C9   H13  single    0.970  0.020  1.090
 2KO  C9   H14  single    0.970  0.020  1.090
 2KO  C11  H15  single    0.970  0.020  1.090
 2KO  C11  H16  single    0.970  0.020  1.090
 2KO  C12  H17  single    0.970  0.020  1.090
 2KO  C12  H18  single    0.970  0.020  1.090
 2KO  C12  H19  single    0.970  0.020  1.090
 2KO  C13  H20  single    0.970  0.020  1.090
 2KO  C13  H21  single    0.970  0.020  1.090
 2KO  C14  H22  single    0.970  0.020  1.090
 2KO  C14  H23  single    0.970  0.020  1.090
 2KO  C14  H24  single    0.970  0.020  1.090
 2KO  C6C  H25  single    0.930  0.020  1.080
 2KO  C5C  H26  single    0.930  0.020  1.080
 2KO  C23  H27  single    0.970  0.020  1.090
 2KO  C23  H28  single    0.970  0.020  1.090
 2KO  C24  H29  single    0.970  0.020  1.090
 2KO  C24  H30  single    0.970  0.020  1.090
 2KO  C24  H31  single    0.970  0.020  1.090
 2KO  C3C  H32  single    0.930  0.020  1.080
 2KO  C6A  H33  single    0.930  0.020  1.080
 2KO  C21  H34  single    0.970  0.020  1.090
 2KO  C21  H35  single    0.970  0.020  1.090
 2KO  C22  H36  single    0.970  0.020  1.090
 2KO  C22  H37  single    0.970  0.020  1.090
 2KO  C22  H38  single    0.970  0.020  1.090
 2KO  C4A  H39  single    0.930  0.020  1.080
 2KO  C3A  H40  single    0.930  0.020  1.080
 2KO  C3P  H42  single    0.930  0.020  1.080
 2KO  C4P  H43  single    0.930  0.020  1.080
 2KO  C5P  H44  single    0.930  0.020  1.080
 2KO  C6P  H45  single    0.930  0.020  1.080
 2KO  C0B  H46  single    0.970  0.020  1.090
 2KO  C0B  H47  single    0.970  0.020  1.090
 2KO  C0C  H48  single    0.970  0.020  1.090
 2KO  C0C  H49  single    0.970  0.020  1.090
 2KO  C4T  H50  single    0.930  0.020  1.080
 2KO  C1M  H51  single    0.970  0.020  1.090
 2KO  C5M  H52  single    0.970  0.020  1.090
 2KO  C6M  H53  single    0.970  0.020  1.090
 2KO  C6M  H54  single    0.970  0.020  1.090
 2KO  O6M  H55  single    0.850  0.020  0.980
 2KO  C4M  H56  single    0.970  0.020  1.090
 2KO  O4M  H57  single    0.850  0.020  0.980
 2KO  C3M  H58  single    0.970  0.020  1.090
 2KO  O3M  H59  single    0.850  0.020  0.980
 2KO  C2M  H60  single    0.970  0.020  1.090
 2KO  O2M  H61  single    0.850  0.020  0.980
 2KO  C2C  H62  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
 2KO  H2   C5   H1   106.85  3.000
 2KO  H2   C5   O4   111.30  3.000
 2KO  H1   C5   O4   110.90  3.000
 2KO  H2   C5   C6   110.16  3.000
 2KO  H1   C5   C6   107.80  3.000
 2KO  O4   C5   C6   109.74  3.000
 2KO  H4   C3   H3   106.86  3.000
 2KO  H4   C3   O4   111.12  3.000
 2KO  H3   C3   O4   111.92  3.000
 2KO  H4   C3   C2   109.90  3.000
 2KO  H3   C3   C2   108.10  3.000
 2KO  O4   C3   C2   108.88  3.000
 2KO  H6   C2   H5   108.29  3.000
 2KO  H6   C2   O1   110.03  3.000
 2KO  H5   C2   O1   110.60  3.000
 2KO  H6   C2   C3   111.10  3.000
 2KO  H5   C2   C3   109.89  3.000
 2KO  O1   C2   C3   106.94  3.000
 2KO  H8   C1   H7   107.25  3.000
 2KO  H8   C1   O1M  110.88  3.000
 2KO  H7   C1   O1M  111.18  3.000
 2KO  H8   C1   C5T  110.48  3.000
 2KO  H7   C1   C5T  109.51  3.000
 2KO  O1M  C1   C5T  107.56  3.000
 2KO  H10  C6   H9   106.90  3.000
 2KO  H10  C6   O7   111.07  3.000
 2KO  H9   C6   O7   111.00  3.000
 2KO  H10  C6   C5   109.65  3.000
 2KO  H9   C6   C5   108.10  3.000
 2KO  O7   C6   C5   110.03  3.000
 2KO  H12  C8   H11  106.32  3.000
 2KO  H12  C8   O7   111.35  3.000
 2KO  H11  C8   O7   111.01  3.000
 2KO  H12  C8   C9   109.91  3.000
 2KO  H11  C8   C9   108.46  3.000
 2KO  O7   C8   C9   109.70  3.000
 2KO  H14  C9   H13  107.04  3.000
 2KO  H14  C9   O0A  111.12  3.000
 2KO  H13  C9   O0A  110.88  3.000
 2KO  H14  C9   C8   110.02  3.000
 2KO  H13  C9   C8   108.57  3.000
 2KO  O0A  C9   C8   109.17  3.000
 2KO  H16  C11  H15  105.03  3.000
 2KO  H16  C11  N1A  107.22  3.000
 2KO  H15  C11  N1A  109.58  3.000
 2KO  H16  C11  C12  109.16  3.000
 2KO  H15  C11  C12  110.27  3.000
 2KO  N1A  C11  C12  115.06  3.000
 2KO  H19  C12  H18  107.89  3.000
 2KO  H19  C12  H17  107.72  3.000
 2KO  H18  C12  H17  107.64  3.000
 2KO  H19  C12  C11  112.07  3.000
 2KO  H18  C12  C11  110.15  3.000
 2KO  H17  C12  C11  111.19  3.000
 2KO  H21  C13  H20  105.35  3.000
 2KO  H21  C13  N1C  107.32  3.000
 2KO  H20  C13  N1C  109.73  3.000
 2KO  H21  C13  C14  109.28  3.000
 2KO  H20  C13  C14  109.91  3.000
 2KO  N1C  C13  C14  114.81  3.000
 2KO  H24  C14  H23  107.75  3.000
 2KO  H24  C14  H22  107.99  3.000
 2KO  H23  C14  H22  107.84  3.000
 2KO  H24  C14  C13  111.83  3.000
 2KO  H23  C14  C13  110.09  3.000
 2KO  H22  C14  C13  111.19  3.000
 2KO  C7P  O1   C2   118.78  3.000
 2KO  C1P  C7P  O7P  125.04  3.000
 2KO  O7P  C7P  O1   124.15  3.000
 2KO  C1P  C7P  O1   110.81  3.000
 2KO  C6P  C1P  C2P  120.50  3.000
 2KO  C6P  C1P  C7P  118.05  3.000
 2KO  C2P  C1P  C7P  121.44  3.000
 2KO  C3P  C2P  C2C  118.64  3.000
 2KO  C3P  C2P  C1P  118.05  3.000
 2KO  C2C  C2P  C1P  123.22  3.000
 2KO  H62  C2C  C2A  107.86  3.000
 2KO  H62  C2C  C1C  108.00  3.000
 2KO  C2A  C2C  C1C  110.21  3.000
 2KO  H62  C2C  C2P  109.29  3.000
 2KO  C2A  C2C  C2P  110.45  3.000
 2KO  C1C  C2C  C2P  110.95  3.000
 2KO  C4B  C1C  C6C  116.45  3.000
 2KO  C6C  C1C  C2C  121.73  3.000
 2KO  C4B  C1C  C2C  121.80  3.000
 2KO  H25  C6C  C5C  118.73  3.000
 2KO  H25  C6C  C1C  118.65  3.000
 2KO  C5C  C6C  C1C  122.62  3.000
 2KO  H26  C5C  C4C  121.19  3.000
 2KO  H26  C5C  C6C  118.05  3.000
 2KO  C4C  C5C  C6C  120.76  3.000
 2KO  C3C  C4C  N1C  121.68  3.000
 2KO  C3C  C4C  C5C  116.79  3.000
 2KO  N1C  C4C  C5C  121.53  3.000
 2KO  C23  N1C  C4C  121.03  3.000
 2KO  C4C  N1C  C13  120.66  3.000
 2KO  C23  N1C  C13  117.56  3.000
 2KO  H28  C23  H27  105.35  3.000
 2KO  H28  C23  C24  109.16  3.000
 2KO  H27  C23  C24  110.05  3.000
 2KO  H28  C23  N1C  107.27  3.000
 2KO  H27  C23  N1C  109.46  3.000
 2KO  C24  C23  N1C  115.07  3.000
 2KO  H31  C24  H30  107.72  3.000
 2KO  H31  C24  H29  107.68  3.000
 2KO  H30  C24  H29  107.98  3.000
 2KO  H31  C24  C23  109.99  3.000
 2KO  H30  C24  C23  112.02  3.000
 2KO  H29  C24  C23  111.28  3.000
 2KO  H32  C3C  C4B  117.52  3.000
 2KO  H32  C3C  C4C  121.67  3.000
 2KO  C4B  C3C  C4C  120.80  3.000
 2KO  O1B  C4B  C3C  115.39  3.000
 2KO  O1B  C4B  C1C  122.08  3.000
 2KO  C3C  C4B  C1C  122.53  3.000
 2KO  C1A  O1B  C4B  119.49  3.000
 2KO  C2A  C1A  C6A  122.50  3.000
 2KO  C2A  C1A  O1B  122.25  3.000
 2KO  C6A  C1A  O1B  115.25  3.000
 2KO  H33  C6A  C5A  121.59  3.000
 2KO  H33  C6A  C1A  117.43  3.000
 2KO  C5A  C6A  C1A  120.98  3.000
 2KO  C4A  C5A  N1A  121.81  3.000
 2KO  C4A  C5A  C6A  116.65  3.000
 2KO  N1A  C5A  C6A  121.52  3.000
 2KO  C21  N1A  C5A  120.76  3.000
 2KO  C21  N1A  C11  117.44  3.000
 2KO  C5A  N1A  C11  120.91  3.000
 2KO  H35  C21  H34  105.35  3.000
 2KO  H35  C21  C22  109.39  3.000
 2KO  H34  C21  C22  109.99  3.000
 2KO  H35  C21  N1A  107.45  3.000
 2KO  H34  C21  N1A  109.50  3.000
 2KO  C22  C21  N1A  114.72  3.000
 2KO  H38  C22  H37  107.99  3.000
 2KO  H38  C22  H36  107.83  3.000
 2KO  H37  C22  H36  107.81  3.000
 2KO  H38  C22  C21  111.71  3.000
 2KO  H37  C22  C21  111.20  3.000
 2KO  H36  C22  C21  110.15  3.000
 2KO  H39  C4A  C3A  118.03  3.000
 2KO  H39  C4A  C5A  121.12  3.000
 2KO  C3A  C4A  C5A  120.85  3.000
 2KO  H40  C3A  C2A  119.06  3.000
 2KO  H40  C3A  C4A  118.30  3.000
 2KO  C2A  C3A  C4A  122.64  3.000
 2KO  C3A  C2A  C1A  116.36  3.000
 2KO  C3A  C2A  C2C  122.07  3.000
 2KO  C1A  C2A  C2C  121.56  3.000
 2KO  H42  C3P  C4P  119.04  3.000
 2KO  H42  C3P  C2P  119.44  3.000
 2KO  C4P  C3P  C2P  121.52  3.000
 2KO  H43  C4P  C5P  120.16  3.000
 2KO  H43  C4P  C3P  119.84  3.000
 2KO  C5P  C4P  C3P  119.99  3.000
 2KO  H44  C5P  C6P  120.04  3.000
 2KO  H44  C5P  C4P  120.55  3.000
 2KO  C6P  C5P  C4P  119.41  3.000
 2KO  H45  C6P  C5P  119.60  3.000
 2KO  H45  C6P  C1P  119.90  3.000
 2KO  C5P  C6P  C1P  120.49  3.000
 2KO  C3   O4   C5   113.09  3.000
 2KO  C8   O7   C6   112.65  3.000
 2KO  C0B  O0A  C9   113.46  3.000
 2KO  H47  C0B  H46  107.40  3.000
 2KO  H47  C0B  C0C  109.97  3.000
 2KO  H46  C0B  C0C  109.78  3.000
 2KO  H47  C0B  O0A  111.48  3.000
 2KO  H46  C0B  O0A  111.52  3.000
 2KO  C0C  C0B  O0A  106.71  3.000
 2KO  H49  C0C  H48  108.30  3.000
 2KO  H49  C0C  N3T  108.13  3.000
 2KO  H48  C0C  N3T  107.84  3.000
 2KO  H49  C0C  C0B  110.75  3.000
 2KO  H48  C0C  C0B  110.49  3.000
 2KO  N3T  C0C  C0B  111.22  3.000
 2KO  N2T  N3T  C4T  111.01  3.000
 2KO  C4T  N3T  C0C  128.31  3.000
 2KO  N2T  N3T  C0C  120.65  3.000
 2KO  H50  C4T  C5T  132.93  3.000
 2KO  H50  C4T  N3T  122.98  3.000
 2KO  C5T  C4T  N3T  104.09  3.000
 2KO  N1T  C5T  C4T  107.74  3.000
 2KO  N1T  C5T  C1   123.30  3.000
 2KO  C4T  C5T  C1   128.95  3.000
 2KO  N2T  N1T  C5T  109.32  3.000
 2KO  N1T  N2T  N3T  107.84  3.000
 2KO  C1M  O1M  C1   114.83  3.000
 2KO  H51  C1M  C2M  110.22  3.000
 2KO  H51  C1M  O5M  104.88  3.000
 2KO  C2M  C1M  O5M  111.25  3.000
 2KO  H51  C1M  O1M  110.34  3.000
 2KO  O5M  C1M  O1M  112.92  3.000
 2KO  C2M  C1M  O1M  107.25  3.000
 2KO  C5M  O5M  C1M  115.59  3.000
 2KO  H52  C5M  C4M  108.36  3.000
 2KO  H52  C5M  C6M  108.63  3.000
 2KO  C4M  C5M  C6M  112.05  3.000
 2KO  H52  C5M  O5M  110.45  3.000
 2KO  C6M  C5M  O5M  107.11  3.000
 2KO  C4M  C5M  O5M  110.25  3.000
 2KO  H54  C6M  H53  107.08  3.000
 2KO  H54  C6M  O6M  111.86  3.000
 2KO  H53  C6M  O6M  111.68  3.000
 2KO  H54  C6M  C5M  108.93  3.000
 2KO  H53  C6M  C5M  108.41  3.000
 2KO  O6M  C6M  C5M  108.79  3.000
 2KO  H55  O6M  C6M  107.96  3.000
 2KO  H56  C4M  C3M  109.10  3.000
 2KO  H56  C4M  O4M  110.86  3.000
 2KO  C3M  C4M  O4M  111.12  3.000
 2KO  H56  C4M  C5M  108.67  3.000
 2KO  O4M  C4M  C5M  107.79  3.000
 2KO  C3M  C4M  C5M  109.26  3.000
 2KO  H57  O4M  C4M  107.74  3.000
 2KO  H58  C3M  C2M  107.66  3.000
 2KO  H58  C3M  O3M  110.68  3.000
 2KO  C2M  C3M  O3M  112.53  3.000
 2KO  H58  C3M  C4M  107.46  3.000
 2KO  O3M  C3M  C4M  107.72  3.000
 2KO  C2M  C3M  C4M  110.68  3.000
 2KO  H59  O3M  C3M  108.74  3.000
 2KO  H60  C2M  O2M  111.23  3.000
 2KO  H60  C2M  C3M  109.29  3.000
 2KO  O2M  C2M  C3M  108.53  3.000
 2KO  H60  C2M  C1M  108.45  3.000
 2KO  O2M  C2M  C1M  110.16  3.000
 2KO  C3M  C2M  C1M  109.15  3.000
 2KO  H61  O2M  C2M  108.48  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
 2KO  CONST_01  C4P  C3P  C2P  C1P     0.00   0.0  0
 2KO  CONST_02  C4P  C5P  C6P  C1P     0.00   0.0  0
 2KO  CONST_03  C5P  C4P  C3P  C2P     0.00   0.0  0
 2KO  CONST_04  C5P  C6P  C1P  C2P     0.00   0.0  0
 2KO  CONST_05  C4C  C3C  C4B  C1C     0.00   0.0  0
 2KO  CONST_06  C4C  C5C  C6C  C1C     0.00   0.0  0
 2KO  CONST_07  C3C  C4C  C5C  C6C     0.00   0.0  0
 2KO  CONST_08  C3C  C4B  C1C  C6C     0.00   0.0  0
 2KO  CONST_09  C4B  C3C  C4C  C5C     0.00   0.0  0
 2KO  CONST_10  C4B  C1C  C6C  C5C     0.00   0.0  0
 2KO  CONST_11  C4A  C5A  C6A  C1A     0.00   0.0  0
 2KO  CONST_12  C4A  C3A  C2A  C1A     0.00   0.0  0
 2KO  CONST_13  C3A  C2A  C1A  C6A     0.00   0.0  0
 2KO  CONST_14  C3A  C4A  C5A  C6A     0.00   0.0  0
 2KO  CONST_15  C2A  C1A  C6A  C5A     0.00   0.0  0
 2KO  CONST_16  C2A  C3A  C4A  C5A     0.00   0.0  0
 2KO  CONST_17  C6P  C1P  C2P  C3P     0.00   0.0  0
 2KO  CONST_18  C6P  C5P  C4P  C3P     0.00   0.0  0
 2KO  CONST_19  C5T  N1T  N2T  N3T     0.00   0.0  0
 2KO  CONST_20  N1T  C5T  C4T  N3T     0.00   0.0  0
 2KO  CONST_21  N1T  N2T  N3T  C4T     0.00   0.0  0
 2KO  CONST_22  N2T  N1T  C5T  C4T     0.00   0.0  0
 2KO  CONST_23  N2T  N3T  C4T  C5T     0.00   0.0  0
 2KO  CONST_24  C4P  C3P  C2P  C2C   180.00   0.0  0
 2KO  CONST_25  C6P  C1P  C2P  C2C   180.00   0.0  0
 2KO  CONST_26  N3T  C4T  C5T  C1    180.00   0.0  0
 2KO  CONST_27  N2T  N1T  C5T  C1    180.00   0.0  0
 2KO  CONST_28  C2C  C2P  C1P  C7P     0.00   0.0  0
 2KO  CONST_29  C3P  C2P  C1P  C7P   180.00   0.0  0
 2KO  CONST_30  C5P  C6P  C1P  C7P   180.00   0.0  0
 2KO  CONST_31  N1C  C4C  C5C  C6C   180.00   0.0  0
 2KO  CONST_32  C4B  C3C  C4C  N1C   180.00   0.0  0
 2KO  CONST_33  N1A  C5A  C6A  C1A   180.00   0.0  0
 2KO  CONST_34  C3A  C4A  C5A  N1A   180.00   0.0  0
 2KO  CONST_35  N1T  N2T  N3T  C0C   180.00   0.0  0
 2KO  CONST_36  C5T  C4T  N3T  C0C   180.00   0.0  0
 2KO  CONST_37  H42  C3P  C2P  C1P   180.00   0.0  0
 2KO  CONST_38  H44  C5P  C6P  C1P   180.00   0.0  0
 2KO  CONST_39  H43  C4P  C3P  C2P   180.00   0.0  0
 2KO  CONST_40  H45  C6P  C1P  C2P   180.00   0.0  0
 2KO  CONST_41  H25  C6C  C1C  C2C     0.00   0.0  0
 2KO  CONST_42  H40  C3A  C2A  C2C     0.00   0.0  0
 2KO  CONST_43  H32  C3C  C4B  C1C   180.00   0.0  0
 2KO  CONST_44  H26  C5C  C6C  C1C   180.00   0.0  0
 2KO  CONST_45  H33  C6A  C1A  O1B     0.00   0.0  0
 2KO  CONST_46  H39  C4A  C5A  C6A   180.00   0.0  0
 2KO  CONST_47  H50  C4T  C5T  N1T   180.00   0.0  0
 2KO  CONST_48  C6A  C5A  N1A  C11   180.00   0.0  0
 2KO  CONST_49  C4A  C5A  N1A  C11     0.00   0.0  0
 2KO  CONST_50  C3C  C4C  N1C  C13   180.00   0.0  0
 2KO  CONST_51  C5C  C4C  N1C  C13     0.00   0.0  0
 2KO  CONST_52  C23  N1C  C4C  C5C   180.00   0.0  0
 2KO  CONST_53  C3C  C4C  N1C  C23     0.00   0.0  0
 2KO  CONST_54  C21  N1A  C5A  C6A     0.00   0.0  0
 2KO  CONST_55  C4A  C5A  N1A  C21   180.00   0.0  0
 2KO  Var_01    C6A  C1A  O1B  C4B  -168.38  30.0  1
 2KO  Var_02    C2P  C1P  C7P  O1   -125.37  30.0  2
 2KO  Var_03    N2T  N3T  C0C  C0B   -82.13  30.0  2
 2KO  Var_04    O1M  C1   C5T  C4T    52.25  30.0  2
 2KO  Var_05    C1P  C7P  O1   C2    176.40  30.0  3
 2KO  Var_06    C5A  N1A  C11  C12    74.02  30.0  3
 2KO  Var_07    C4C  N1C  C13  C14    75.44  30.0  3
 2KO  Var_08    C24  C23  N1C  C4C   -80.88  30.0  2
 2KO  Var_09    C22  C21  N1A  C5A   -79.15  30.0  3
 2KO  Var_10    N3T  C0C  C0B  O0A  -177.54  30.0  3
 2KO  Var_11    C2   C3   O4   C5   -171.82  30.0  3
 2KO  Var_12    C6   C5   O4   C3    172.61  30.0  2
 2KO  Var_13    C9   C8   O7   C6   -178.77  30.0  2
 2KO  Var_14    C0C  C0B  O0A  C9   -174.39  30.0  2
 2KO  Var_15    O4   C3   C2   O1     61.18  30.0  2
 2KO  Var_16    O7   C6   C5   O4     67.15  30.0  2
 2KO  Var_17    O0A  C9   C8   O7     67.09  30.0  3
 2KO  Var_18    H9   C6   O7   C8     60.37  30.0  3
 2KO  Var_19    H5   C2   O1   C7P    68.40  30.0  1
 2KO  Var_20    H29  C24  C23  N1C   -61.67  30.0  3
 2KO  Var_21    H22  C14  C13  N1C    61.42  30.0  3
 2KO  Var_22    H17  C12  C11  N1A    59.97  30.0  3
 2KO  Var_23    H36  C22  C21  N1A   177.22  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
 2KO  chir_01  C2C  C1C  C2A  C2P  positiv
 2KO  chir_02  C1M  O1M  C2M  O5M  positiv
 2KO  chir_03  C5M  O5M  C6M  C4M  positiv
 2KO  chir_04  C4M  O4M  C5M  C3M  positiv
 2KO  chir_05  C3M  O3M  C2M  C4M  positiv
 2KO  chir_06  C2M  O2M  C3M  C1M  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
 2KO  plan-1  C1   0.020
 2KO  plan-1  C0C  0.020
 2KO  plan-1  N3T  0.020
 2KO  plan-1  C4T  0.020
 2KO  plan-1  C5T  0.020
 2KO  plan-1  N1T  0.020
 2KO  plan-1  N2T  0.020
 2KO  plan-1  H50  0.020
 2KO  plan-2  C7P  0.020
 2KO  plan-2  C1P  0.020
 2KO  plan-2  C2P  0.020
 2KO  plan-2  C2C  0.020
 2KO  plan-2  C3P  0.020
 2KO  plan-2  C4P  0.020
 2KO  plan-2  C5P  0.020
 2KO  plan-2  C6P  0.020
 2KO  plan-2  H42  0.020
 2KO  plan-2  H43  0.020
 2KO  plan-2  H44  0.020
 2KO  plan-2  H45  0.020
 2KO  plan-3  C2C  0.020
 2KO  plan-3  C1C  0.020
 2KO  plan-3  C6C  0.020
 2KO  plan-3  C5C  0.020
 2KO  plan-3  C4C  0.020
 2KO  plan-3  N1C  0.020
 2KO  plan-3  C3C  0.020
 2KO  plan-3  C4B  0.020
 2KO  plan-3  O1B  0.020
 2KO  plan-3  H25  0.020
 2KO  plan-3  H26  0.020
 2KO  plan-3  H32  0.020
 2KO  plan-4  C2C  0.020
 2KO  plan-4  O1B  0.020
 2KO  plan-4  C1A  0.020
 2KO  plan-4  C6A  0.020
 2KO  plan-4  C5A  0.020
 2KO  plan-4  N1A  0.020
 2KO  plan-4  C4A  0.020
 2KO  plan-4  C3A  0.020
 2KO  plan-4  C2A  0.020
 2KO  plan-4  H33  0.020
 2KO  plan-4  H39  0.020
 2KO  plan-4  H40  0.020
 2KO  plan-5  C13  0.020
 2KO  plan-5  C4C  0.020
 2KO  plan-5  N1C  0.020
 2KO  plan-5  C23  0.020
 2KO  plan-6  C11  0.020
 2KO  plan-6  C5A  0.020
 2KO  plan-6  N1A  0.020
 2KO  plan-6  C21  0.020
 2KO  plan-7  O1   0.020
 2KO  plan-7  O7P  0.020
 2KO  plan-7  C7P  0.020
 2KO  plan-7  C1P  0.020

