# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun  1 06:41:41 2020
#   Inital geometry file: a 310 line input string
#   Ligand name: (10R,11S,12S,14R,16S,20S,21R,22S,24E)-16-[(R)-amino(hydroxy)methoxy]-12-hydroxy-20-{(2S,3S,7R,8R,9R,10E)-11-[(hydroxymethyl)(methyl)amino]-2,8-dimethoxy-3,7,9-trimethyl-6-oxoundec-10-en-1-yl}-10,22-dimethoxy-11,14,21-trimethyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.1~2,5~.1~6,9~]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-18-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@H]1C/C=C/c2occ(n2)c3occ(n3)c4occ(n4)[C@H](OC)[C@@H](C)[C@@H](O)C[C@@H](C)C[C@@H](CC(=O)O[C@@H](C[C@H](OC)[C@@H](C)CCC(=O)[C@H](C)[C@H](OC)[C@H](C)\C=C\N(C)CO)[C@@H]1C)O[C@H](N)O
#
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
 KAB  KAB  (10R,11S,12S,14R,16S,20S,21R,22S,24E)-16-[(R)-amino(hydroxy)methoxy]-12-hydroxy-20-{(2S,3S,7R,8R,9R,10E)-11-[(hydroxymethyl)(methyl)amino]-2,8-dimethoxy-3,7,9-trimethyl-6-oxoundec-10-en-1-yl}-10,22-dimethoxy-11,14,21-trimethyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.1~2,5~.1~6,9~]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-18-one  ligand  142  67  .  2022-07-25  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_KAB
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
 KAB  O5    O  OH1   0  -0.666   2.1437  -12.6946   -9.4871
 KAB  C7    C  CH1   0   0.044   1.7086  -11.3817   -9.1767
 KAB  C6    C  CH2   0  -0.465   2.2126  -10.3281  -10.1616
 KAB  C5    C  CH1   0  -0.224   3.7145   -9.9964  -10.1153
 KAB  C36   C  CH3   0  -0.665   4.5737  -11.1354  -10.6616
 KAB  C4    C  CH2   0  -0.422   3.8991   -8.6674  -10.8657
 KAB  C3    C  CH1   0   0.027   5.3097   -8.1159  -11.0971
 KAB  O3    O  O2    0  -0.492   6.0341   -8.9111  -12.0187
 KAB  C48   C  CH1   0   0.358   6.1944   -8.4052  -13.3223
 KAB  N1    N  NH2   0  -0.820   4.9810   -8.0943  -14.0232
 KAB  O4    O  OH1   0  -0.658   6.9294   -9.3571  -14.0135
 KAB  C2    C  CH2   0  -0.608   6.0865   -8.0024   -9.7903
 KAB  C1    C  C     0   0.656   7.3756   -7.2148   -9.7856
 KAB  O1    O  O     0  -0.476   8.0228   -7.0420   -8.7803
 KAB  O2    O  O2    0  -0.454   7.6880   -6.7079  -10.9639
 KAB  C8    C  CH1   0  -0.271   0.1737  -11.3848   -9.0100
 KAB  C37   C  CH3   0  -0.690  -0.5520  -11.7144  -10.3124
 KAB  C9    C  CH1   0  -0.008  -0.3860  -10.0829   -8.4118
 KAB  O6    O  O2    0  -0.486  -1.7231  -10.3331   -8.0522
 KAB  C47   C  CH3   0  -0.405  -2.4816   -9.1664   -7.8363
 KAB  C10   C  CR5   0   0.099   0.4001   -9.6078   -7.2282
 KAB  C11   C  CR15  0  -0.047   0.3110   -9.9828   -5.9334
 KAB  O7    O  O     0  -0.409   1.2716   -9.3115   -5.2461
 KAB  N2    N  N     0  -0.405   1.4200   -8.6910   -7.3511
 KAB  C12   C  CR5   0   0.405   1.8974   -8.5648   -6.1610
 KAB  C13   C  CR5   0   0.069   3.0045   -7.7412   -5.7440
 KAB  C14   C  CR15  0  -0.012   3.5580   -7.5941   -4.5167
 KAB  O8    O  O     0  -0.402   4.5844   -6.7272   -4.6473
 KAB  N3    N  N     0  -0.398   3.6893   -6.9616   -6.6463
 KAB  C15   C  CR5   0   0.431   4.6053   -6.3909   -5.9461
 KAB  C16   C  CR5   0   0.062   5.6284   -5.4882   -6.4075
 KAB  N4    N  N     0  -0.433   5.6733   -5.0697   -7.7127
 KAB  C17   C  CR15  0  -0.016   6.6761   -4.9605   -5.7303
 KAB  O9    O  O     0  -0.407   7.3773   -4.2205   -6.6108
 KAB  C18   C  CR5   0   0.528   6.7307   -4.3345   -7.7866
 KAB  C19   C  C1    0  -0.373   7.3141   -3.6914   -8.9411
 KAB  C20   C  C1    0  -0.153   6.8151   -3.8539  -10.1671
 KAB  C21   C  CH2   0  -0.568   7.4185   -3.2757  -11.3999
 KAB  C22   C  CH1   0   0.080   7.5655   -4.2695  -12.5686
 KAB  O10   O  O2    0  -0.472   6.3794   -4.9956  -12.7890
 KAB  C46   C  CH3   0  -0.408   5.3358   -4.2299  -13.3371
 KAB  C23   C  CH1   0  -0.295   8.7766   -5.2238  -12.4673
 KAB  C38   C  CH3   0  -0.696  10.0494   -4.4154  -12.7428
 KAB  C24   C  CH1   0   0.043   8.9077   -5.9805  -11.1381
 KAB  C25   C  CH2   0  -0.515  10.1273   -6.9038  -11.0402
 KAB  C26   C  CH1   0   0.096  10.0071   -8.2752  -11.7008
 KAB  O11   O  O2    0  -0.488   9.3294   -9.0993  -10.7737
 KAB  C45   C  CH3   0  -0.404   8.9414  -10.3611  -11.2548
 KAB  C27   C  CH1   0  -0.284  11.3763   -8.8586  -12.0998
 KAB  C39   C  CH3   0  -0.674  11.9957   -8.0573  -13.2409
 KAB  C28   C  CH2   0  -0.414  12.3126   -8.9920  -10.8980
 KAB  C29   C  CH2   0  -0.579  13.5445   -9.8315  -11.1913
 KAB  C30   C  C     0   0.455  14.4581  -10.0465  -10.0183
 KAB  O12   O  O     0  -0.415  14.2672   -9.5345   -8.9377
 KAB  C31   C  CH1   0  -0.392  15.6337  -10.9891  -10.2419
 KAB  C40   C  CH3   0  -0.669  15.3958  -12.2580   -9.4236
 KAB  C32   C  CH1   0   0.120  16.9131  -10.2265   -9.8994
 KAB  O13   O  O2    0  -0.499  16.8590   -9.0559  -10.7021
 KAB  C44   C  CH3   0  -0.402  17.4627   -7.9304  -10.1172
 KAB  C33   C  CH1   0  -0.325  18.2477  -10.9699  -10.1273
 KAB  C41   C  CH3   0  -0.670  18.3338  -11.6122  -11.5101
 KAB  C34   C  C1    0  -0.280  18.5668  -11.9511   -9.0345
 KAB  C35   C  C1    0  -0.010  19.4033  -11.6534   -8.0334
 KAB  N5    N  NT    0  -0.454  19.6694  -12.3954   -6.8982
 KAB  C43   C  CH3   0  -0.517  20.9832  -12.2641   -6.3055
 KAB  C42   C  CH2   0  -0.043  18.9699  -13.6095   -6.6741
 KAB  O14   O  OH1   0  -0.675  19.4802  -14.6478   -7.4875
 KAB  H7    H  HCH1  0   0.227   2.1523  -11.1670   -8.1995
 KAB  H61   H  HCH2  0   0.238   1.6699   -9.4021   -9.9575
 KAB  H62   H  HCH2  0   0.220   1.9425  -10.6099  -11.1876
 KAB  H5    H  HCH1  0   0.218   3.9770   -9.8305   -9.0632
 KAB  H361  H  HCH3  0   0.203   4.3444  -11.3226  -11.7139
 KAB  H362  H  HCH3  0   0.232   5.6380  -10.9183  -10.5971
 KAB  H363  H  HCH3  0   0.225   4.3903  -12.0559  -10.1120
 KAB  H41   H  HCH2  0   0.211   3.4099   -8.7508  -11.8413
 KAB  H42   H  HCH2  0   0.227   3.3389   -7.9013  -10.3193
 KAB  H3    H  HCH1  0   0.229   5.1821   -7.1023  -11.4982
 KAB  H48   H  HCH1  0   0.221   6.7976   -7.4947  -13.3032
 KAB  HN11  H  HNH2  0   0.346   4.2827   -8.8226  -13.9235
 KAB  HN12  H  HNH2  0   0.359   4.5701   -7.2316  -13.6926
 KAB  H21   H  HCH2  0   0.266   6.3241   -8.9956   -9.3984
 KAB  H22A  H  HCH2  0   0.283   5.4435   -7.5347   -9.0378
 KAB  H8    H  HCH1  0   0.236  -0.0413  -12.1726   -8.2771
 KAB  H371  H  HCH3  0   0.244  -1.6221  -11.8277  -10.1471
 KAB  H372  H  HCH3  0   0.225  -0.4155  -10.9276  -11.0571
 KAB  H373  H  HCH3  0   0.227  -0.2007  -12.6509  -10.7483
 KAB  H9    H  HCH1  0   0.217  -0.3415   -9.2907   -9.1763
 KAB  H471  H  HCH3  0   0.209  -2.4733   -8.5111   -8.7145
 KAB  H472  H  HCH3  0   0.208  -2.1252   -8.5881   -6.9775
 KAB  H473  H  HCH3  0   0.237  -3.5085   -9.4715   -7.6406
 KAB  H111  H  HCR5  0   0.299  -0.3238  -10.6512   -5.3773
 KAB  H14   H  HCR5  0   0.315   3.3598   -7.9992   -3.5388
 KAB  H17   H  HCR5  0   0.312   7.0294   -5.0139   -4.7143
 KAB  H19   H  H     0   0.277   8.2199   -3.1190   -8.7750
 KAB  H20   H  H     0   0.270   5.9142   -4.4465  -10.2881
 KAB  H211  H  HCH2  0   0.271   6.7809   -2.4509  -11.7380
 KAB  H212  H  HCH2  0   0.267   8.3863   -2.8193  -11.1794
 KAB  H22   H  HCH1  0   0.219   7.7591   -3.6552  -13.4613
 KAB  H461  H  HCH3  0   0.210   5.6525   -3.6959  -14.2413
 KAB  H462  H  HCH3  0   0.210   4.9275   -3.4928  -12.6372
 KAB  H463  H  HCH3  0   0.231   4.5295   -4.9109  -13.6079
 KAB  H23   H  HCH1  0   0.245   8.6596   -5.9501  -13.2812
 KAB  H381  H  HCH3  0   0.230  10.3729   -3.8435  -11.8707
 KAB  H382  H  HCH3  0   0.245  10.8814   -5.0507  -13.0421
 KAB  H383  H  HCH3  0   0.246   9.8892   -3.7079  -13.5566
 KAB  H24   H  HCH1  0   0.252   9.0070   -5.2424  -10.3375
 KAB  H251  H  HCH2  0   0.256  10.3656   -7.0577   -9.9871
 KAB  H252  H  HCH2  0   0.253  10.9808   -6.3631  -11.4481
 KAB  H26   H  HCH1  0   0.209   9.4081   -8.2067  -12.6243
 KAB  H451  H  HCH3  0   0.213   8.5426  -10.3071  -12.2700
 KAB  H452  H  HCH3  0   0.225   8.1493  -10.7333  -10.6045
 KAB  H453  H  HCH3  0   0.192   9.7620  -11.0872  -11.2397
 KAB  H27   H  HCH1  0   0.231  11.1887   -9.8649  -12.4943
 KAB  H391  H  HCH3  0   0.241  12.8822   -8.5525  -13.6369
 KAB  H392  H  HCH3  0   0.220  12.2986   -7.0582  -12.9211
 KAB  H393  H  HCH3  0   0.230  11.2923   -7.9411  -14.0678
 KAB  H281  H  HCH2  0   0.233  11.7662   -9.4407  -10.0654
 KAB  H282  H  HCH2  0   0.226  12.6241   -7.9992  -10.5611
 KAB  H291  H  HCH2  0   0.269  14.1598   -9.3886  -11.9829
 KAB  H292  H  HCH2  0   0.260  13.2652  -10.8195  -11.5785
 KAB  H31   H  HCH1  0   0.255  15.6582  -11.2620  -11.3016
 KAB  H401  H  HCH3  0   0.231  15.5350  -12.0809   -8.3568
 KAB  H402  H  HCH3  0   0.244  14.3805  -12.6289   -9.5742
 KAB  H403  H  HCH3  0   0.243  16.0699  -13.0573   -9.7246
 KAB  H32   H  HCH1  0   0.209  16.8713   -9.9472   -8.8366
 KAB  H441  H  HCH3  0   0.204  18.5242   -8.0844   -9.8928
 KAB  H442  H  HCH3  0   0.206  16.9613   -7.6398   -9.1871
 KAB  H443  H  HCH3  0   0.232  17.3861   -7.1043  -10.8235
 KAB  H33   H  HCH1  0   0.235  19.0175  -10.1887  -10.0796
 KAB  H411  H  HCH3  0   0.219  17.6496  -12.4568  -11.6096
 KAB  H412  H  HCH3  0   0.235  19.3416  -11.9859  -11.6931
 KAB  H413  H  HCH3  0   0.228  18.0983  -10.8964  -12.2991
 KAB  H34   H  H     0   0.233  18.0919  -12.9244   -9.0750
 KAB  H35   H  H     0   0.242  19.9254  -10.6987   -8.0478
 KAB  H431  H  HCH3  0   0.235  20.9559  -12.6102   -5.2724
 KAB  H432  H  HCH3  0   0.239  21.2790  -11.2147   -6.2955
 KAB  H433  H  HCH3  0   0.222  21.7597  -12.8266   -6.8331
 KAB  H421  H  HCH2  0   0.209  17.9069  -13.4358   -6.8801
 KAB  H422  H  HCH2  0   0.218  19.0685  -13.8654   -5.6124
 KAB  HO1   H  HOH1  0   0.441   6.4739  -10.2062  -13.9617
 KAB  HO2   H  HOH1  0   0.441   2.0163  -12.8459  -10.4286
 KAB  HO3   H  HOH1  0   0.451  18.9412  -15.4317   -7.3415

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
 KAB  O5   C7    single    1.418  0.020  1.418
 KAB  C7   C6    single    1.528  0.020  1.528
 KAB  C7   C8    single    1.544  0.020  1.544
 KAB  C7   H7    single    0.970  0.020  1.090
 KAB  C6   C5    single    1.539  0.020  1.539
 KAB  C6   H61   single    0.970  0.020  1.090
 KAB  C6   H62   single    0.970  0.020  1.090
 KAB  C5   C36   single    1.528  0.020  1.528
 KAB  C5   C4    single    1.537  0.020  1.537
 KAB  C5   H5    single    0.970  0.020  1.090
 KAB  C36  H361  single    0.970  0.020  1.090
 KAB  C36  H362  single    0.970  0.020  1.090
 KAB  C36  H363  single    0.970  0.020  1.090
 KAB  C4   C3    single    1.532  0.020  1.532
 KAB  C4   H41   single    0.970  0.020  1.090
 KAB  C4   H42   single    0.970  0.020  1.090
 KAB  C3   O3    single    1.416  0.020  1.416
 KAB  C3   C2    single    1.525  0.020  1.525
 KAB  C3   H3    single    0.970  0.020  1.090
 KAB  O3   C48   single    1.408  0.020  1.408
 KAB  C48  N1    single    1.435  0.020  1.435
 KAB  C48  O4    single    1.387  0.020  1.387
 KAB  C48  H48   single    0.970  0.020  1.090
 KAB  N1   HN11  single    0.890  0.020  1.040
 KAB  N1   HN12  single    0.890  0.020  1.040
 KAB  C2   C1    single    1.511  0.020  1.511
 KAB  C2   H21   single    0.970  0.020  1.090
 KAB  C2   H22A  single    0.970  0.020  1.090
 KAB  C1   O1    double    1.208  0.020  1.208
 KAB  C1   O2    single    1.320  0.020  1.320
 KAB  O2   C24   single    1.431  0.020  1.431
 KAB  C8   C37   single    1.527  0.020  1.527
 KAB  C8   C9    single    1.538  0.020  1.538
 KAB  C8   H8    single    0.970  0.020  1.090
 KAB  C37  H371  single    0.970  0.020  1.090
 KAB  C37  H372  single    0.970  0.020  1.090
 KAB  C37  H373  single    0.970  0.020  1.090
 KAB  C9   O6    single    1.407  0.020  1.407
 KAB  C9   C10   single    1.498  0.020  1.498
 KAB  C9   H9    single    0.970  0.020  1.090
 KAB  O6   C47   single    1.408  0.020  1.408
 KAB  C47  H471  single    0.970  0.020  1.090
 KAB  C47  H472  single    0.970  0.020  1.090
 KAB  C47  H473  single    0.970  0.020  1.090
 KAB  C10  C11   aromatic  1.351  0.020  1.351
 KAB  C10  N2    aromatic  1.377  0.020  1.377
 KAB  C11  O7    aromatic  1.359  0.020  1.359
 KAB  C11  H111  single    0.930  0.020  1.080
 KAB  O7   C12   aromatic  1.336  0.020  1.336
 KAB  N2   C12   aromatic  1.289  0.020  1.289
 KAB  C12  C13   aromatic  1.441  0.020  1.441
 KAB  C13  C14   aromatic  1.354  0.020  1.354
 KAB  C13  N3    aromatic  1.375  0.020  1.375
 KAB  C14  O8    aromatic  1.350  0.020  1.350
 KAB  C14  H14   single    0.930  0.020  1.080
 KAB  O8   C15   aromatic  1.342  0.020  1.342
 KAB  N3   C15   aromatic  1.286  0.020  1.286
 KAB  C15  C16   aromatic  1.440  0.020  1.440
 KAB  C16  N4    aromatic  1.371  0.020  1.371
 KAB  C16  C17   aromatic  1.354  0.020  1.354
 KAB  N4   C18   aromatic  1.290  0.020  1.290
 KAB  C17  O9    aromatic  1.347  0.020  1.347
 KAB  C17  H17   single    0.930  0.020  1.080
 KAB  O9   C18   aromatic  1.347  0.020  1.347
 KAB  C18  C19   single    1.445  0.020  1.445
 KAB  C19  C20   double    1.334  0.020  1.334
 KAB  C19  H19   single    0.930  0.020  1.080
 KAB  C20  C21   single    1.489  0.020  1.489
 KAB  C20  H20   single    0.930  0.020  1.080
 KAB  C21  C22   single    1.541  0.020  1.541
 KAB  C21  H211  single    0.970  0.020  1.090
 KAB  C21  H212  single    0.970  0.020  1.090
 KAB  C22  O10   single    1.408  0.020  1.408
 KAB  C22  C23   single    1.545  0.020  1.545
 KAB  C22  H22   single    0.970  0.020  1.090
 KAB  O10  C46   single    1.406  0.020  1.406
 KAB  C46  H461  single    0.970  0.020  1.090
 KAB  C46  H462  single    0.970  0.020  1.090
 KAB  C46  H463  single    0.970  0.020  1.090
 KAB  C23  C38   single    1.533  0.020  1.533
 KAB  C23  C24   single    1.535  0.020  1.535
 KAB  C23  H23   single    0.970  0.020  1.090
 KAB  C38  H381  single    0.970  0.020  1.090
 KAB  C38  H382  single    0.970  0.020  1.090
 KAB  C38  H383  single    0.970  0.020  1.090
 KAB  C24  C25   single    1.533  0.020  1.533
 KAB  C24  H24   single    0.970  0.020  1.090
 KAB  C25  C26   single    1.527  0.020  1.527
 KAB  C25  H251  single    0.970  0.020  1.090
 KAB  C25  H252  single    0.970  0.020  1.090
 KAB  C26  O11   single    1.413  0.020  1.413
 KAB  C26  C27   single    1.541  0.020  1.541
 KAB  C26  H26   single    0.970  0.020  1.090
 KAB  O11  C45   single    1.405  0.020  1.405
 KAB  C45  H451  single    0.970  0.020  1.090
 KAB  C45  H452  single    0.970  0.020  1.090
 KAB  C45  H453  single    0.970  0.020  1.090
 KAB  C27  C39   single    1.526  0.020  1.526
 KAB  C27  C28   single    1.529  0.020  1.529
 KAB  C27  H27   single    0.970  0.020  1.090
 KAB  C39  H391  single    0.970  0.020  1.090
 KAB  C39  H392  single    0.970  0.020  1.090
 KAB  C39  H393  single    0.970  0.020  1.090
 KAB  C28  C29   single    1.519  0.020  1.519
 KAB  C28  H281  single    0.970  0.020  1.090
 KAB  C28  H282  single    0.970  0.020  1.090
 KAB  C29  C30   single    1.502  0.020  1.502
 KAB  C29  H291  single    0.970  0.020  1.090
 KAB  C29  H292  single    0.970  0.020  1.090
 KAB  C30  O12   double    1.211  0.020  1.211
 KAB  C30  C31   single    1.523  0.020  1.523
 KAB  C31  C40   single    1.529  0.020  1.529
 KAB  C31  C32   single    1.528  0.020  1.528
 KAB  C31  H31   single    0.970  0.020  1.090
 KAB  C40  H401  single    0.970  0.020  1.090
 KAB  C40  H402  single    0.970  0.020  1.090
 KAB  C40  H403  single    0.970  0.020  1.090
 KAB  C32  O13   single    1.420  0.020  1.420
 KAB  C32  C33   single    1.545  0.020  1.545
 KAB  C32  H32   single    0.970  0.020  1.090
 KAB  O13  C44   single    1.405  0.020  1.405
 KAB  C44  H441  single    0.970  0.020  1.090
 KAB  C44  H442  single    0.970  0.020  1.090
 KAB  C44  H443  single    0.970  0.020  1.090
 KAB  C33  C41   single    1.527  0.020  1.527
 KAB  C33  C34   single    1.503  0.020  1.503
 KAB  C33  H33   single    0.970  0.020  1.090
 KAB  C41  H411  single    0.970  0.020  1.090
 KAB  C41  H412  single    0.970  0.020  1.090
 KAB  C41  H413  single    0.970  0.020  1.090
 KAB  C34  C35   double    1.338  0.020  1.338
 KAB  C34  H34   single    0.930  0.020  1.080
 KAB  C35  N5    single    1.382  0.020  1.382
 KAB  C35  H35   single    0.930  0.020  1.080
 KAB  N5   C43   single    1.447  0.020  1.447
 KAB  N5   C42   single    1.419  0.020  1.419
 KAB  C43  H431  single    0.970  0.020  1.090
 KAB  C43  H432  single    0.970  0.020  1.090
 KAB  C43  H433  single    0.970  0.020  1.090
 KAB  C42  O14   single    1.414  0.020  1.414
 KAB  C42  H421  single    0.970  0.020  1.090
 KAB  C42  H422  single    0.970  0.020  1.090
 KAB  HO1  O4    single    0.850  0.020  0.980
 KAB  HO2  O5    single    0.850  0.020  0.980
 KAB  HO3  O14   single    0.850  0.020  0.980

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
 KAB  HO2   O5   C7    108.62  3.000
 KAB  H7    C7   C8    107.88  3.000
 KAB  H7    C7   C6    107.85  3.000
 KAB  C8    C7   C6    113.51  3.000
 KAB  H7    C7   O5    104.64  3.000
 KAB  C8    C7   O5    109.08  3.000
 KAB  C6    C7   O5    113.35  3.000
 KAB  H62   C6   H61   105.66  3.000
 KAB  H62   C6   C5    108.88  3.000
 KAB  H61   C6   C5    107.25  3.000
 KAB  H62   C6   C7    110.14  3.000
 KAB  H61   C6   C7    107.47  3.000
 KAB  C5    C6   C7    116.82  3.000
 KAB  H5    C5   C4    107.98  3.000
 KAB  H5    C5   C36   108.73  3.000
 KAB  C4    C5   C36   113.73  3.000
 KAB  H5    C5   C6    107.16  3.000
 KAB  C4    C5   C6    106.79  3.000
 KAB  C36   C5   C6    112.17  3.000
 KAB  H363  C36  H362  107.68  3.000
 KAB  H363  C36  H361  107.82  3.000
 KAB  H362  C36  H361  107.24  3.000
 KAB  H363  C36  C5    110.82  3.000
 KAB  H362  C36  C5    112.34  3.000
 KAB  H361  C36  C5    110.73  3.000
 KAB  H42   C4   H41   105.63  3.000
 KAB  H42   C4   C3    107.13  3.000
 KAB  H41   C4   C3    107.71  3.000
 KAB  H42   C4   C5    107.45  3.000
 KAB  H41   C4   C5    108.39  3.000
 KAB  C3    C4   C5    119.70  3.000
 KAB  H3    C3   C2    107.68  3.000
 KAB  H3    C3   O3    109.89  3.000
 KAB  C2    C3   O3    109.81  3.000
 KAB  H3    C3   C4    106.29  3.000
 KAB  C2    C3   C4    111.50  3.000
 KAB  O3    C3   C4    111.53  3.000
 KAB  C48   O3   C3    117.33  3.000
 KAB  H48   C48  O4    106.74  3.000
 KAB  H48   C48  N1    107.14  3.000
 KAB  O4    C48  N1    110.69  3.000
 KAB  H48   C48  O3    110.26  3.000
 KAB  O4    C48  O3    105.98  3.000
 KAB  N1    C48  O3    115.71  3.000
 KAB  HN12  N1   HN11  107.51  3.000
 KAB  HN12  N1   C48   111.63  3.000
 KAB  HN11  N1   C48   112.24  3.000
 KAB  HO1   O4   C48   109.08  3.000
 KAB  H22A  C2   H21   105.62  3.000
 KAB  H22A  C2   C1    106.04  3.000
 KAB  H21   C2   C1    106.67  3.000
 KAB  H22A  C2   C3    108.77  3.000
 KAB  H21   C2   C3    110.50  3.000
 KAB  C1    C2   C3    118.44  3.000
 KAB  O2    C1   O1    124.13  3.000
 KAB  O2    C1   C2    113.53  3.000
 KAB  O1    C1   C2    122.30  3.000
 KAB  C24   O2   C1    120.37  3.000
 KAB  H8    C8   C9    106.06  3.000
 KAB  H8    C8   C37   108.76  3.000
 KAB  C9    C8   C37   109.96  3.000
 KAB  H8    C8   C7    105.57  3.000
 KAB  C9    C8   C7    113.70  3.000
 KAB  C37   C8   C7    112.39  3.000
 KAB  H373  C37  H372  107.81  3.000
 KAB  H373  C37  H371  106.73  3.000
 KAB  H372  C37  H371  107.55  3.000
 KAB  H373  C37  C8    111.90  3.000
 KAB  H372  C37  C8    111.51  3.000
 KAB  H371  C37  C8    111.10  3.000
 KAB  H9    C9   C10   107.39  3.000
 KAB  H9    C9   O6    110.09  3.000
 KAB  C10   C9   O6    110.68  3.000
 KAB  H9    C9   C8    108.91  3.000
 KAB  C10   C9   C8    112.62  3.000
 KAB  O6    C9   C8    107.14  3.000
 KAB  C47   O6   C9    113.81  3.000
 KAB  H473  C47  H472  108.30  3.000
 KAB  H473  C47  H471  108.58  3.000
 KAB  H472  C47  H471  108.07  3.000
 KAB  H473  C47  O6    107.66  3.000
 KAB  H472  C47  O6    112.49  3.000
 KAB  H471  C47  O6    111.63  3.000
 KAB  N2    C10  C11   108.61  3.000
 KAB  N2    C10  C9    121.96  3.000
 KAB  C11   C10  C9    129.39  3.000
 KAB  H111  C11  O7    117.54  3.000
 KAB  H111  C11  C10   134.93  3.000
 KAB  O7    C11  C10   107.53  3.000
 KAB  C12   O7   C11   105.12  3.000
 KAB  C12   N2   C10   104.90  3.000
 KAB  C13   C12  N2    127.42  3.000
 KAB  C13   C12  O7    118.74  3.000
 KAB  N2    C12  O7    113.83  3.000
 KAB  N3    C13  C14   109.24  3.000
 KAB  N3    C13  C12   121.11  3.000
 KAB  C14   C13  C12   129.65  3.000
 KAB  H14   C14  O8    118.00  3.000
 KAB  H14   C14  C13   134.98  3.000
 KAB  O8    C14  C13   107.02  3.000
 KAB  C15   O8   C14   105.45  3.000
 KAB  C15   N3   C13   104.42  3.000
 KAB  C16   C15  N3    127.55  3.000
 KAB  C16   C15  O8    118.57  3.000
 KAB  N3    C15  O8    113.87  3.000
 KAB  C17   C16  N4    109.37  3.000
 KAB  C17   C16  C15   129.31  3.000
 KAB  N4    C16  C15   121.29  3.000
 KAB  C18   N4   C16   104.79  3.000
 KAB  H17   C17  O9    118.23  3.000
 KAB  H17   C17  C16   134.91  3.000
 KAB  O9    C17  C16   106.85  3.000
 KAB  C18   O9   C17   105.92  3.000
 KAB  C19   C18  O9    117.79  3.000
 KAB  C19   C18  N4    129.09  3.000
 KAB  O9    C18  N4    113.06  3.000
 KAB  H19   C19  C20   121.18  3.000
 KAB  H19   C19  C18   116.75  3.000
 KAB  C20   C19  C18   121.96  3.000
 KAB  H20   C20  C21   117.14  3.000
 KAB  H20   C20  C19   118.66  3.000
 KAB  C21   C20  C19   124.20  3.000
 KAB  H212  C21  H211  105.26  3.000
 KAB  H212  C21  C22   109.75  3.000
 KAB  H211  C21  C22   107.87  3.000
 KAB  H212  C21  C20   110.73  3.000
 KAB  H211  C21  C20   108.17  3.000
 KAB  C22   C21  C20   114.58  3.000
 KAB  H22   C22  C23   105.07  3.000
 KAB  H22   C22  O10   108.00  3.000
 KAB  C23   C22  O10   110.61  3.000
 KAB  H22   C22  C21   105.78  3.000
 KAB  C23   C22  C21   115.04  3.000
 KAB  O10   C22  C21   111.77  3.000
 KAB  C46   O10  C22   113.92  3.000
 KAB  H463  C46  H462  107.67  3.000
 KAB  H463  C46  H461  108.25  3.000
 KAB  H462  C46  H461  107.87  3.000
 KAB  H463  C46  O10   107.80  3.000
 KAB  H462  C46  O10   113.21  3.000
 KAB  H461  C46  O10   111.86  3.000
 KAB  H23   C23  C24   108.98  3.000
 KAB  H23   C23  C38   107.72  3.000
 KAB  C24   C23  C38   110.16  3.000
 KAB  H23   C23  C22   106.06  3.000
 KAB  C24   C23  C22   115.35  3.000
 KAB  C38   C23  C22   108.26  3.000
 KAB  H383  C38  H382  106.61  3.000
 KAB  H383  C38  H381  107.45  3.000
 KAB  H382  C38  H381  107.38  3.000
 KAB  H383  C38  C23   110.76  3.000
 KAB  H382  C38  C23   112.10  3.000
 KAB  H381  C38  C23   112.25  3.000
 KAB  H24   C24  C25   106.71  3.000
 KAB  H24   C24  C23   108.00  3.000
 KAB  C25   C24  C23   114.85  3.000
 KAB  H24   C24  O2    109.36  3.000
 KAB  C25   C24  O2    111.36  3.000
 KAB  C23   C24  O2    106.45  3.000
 KAB  H252  C25  H251  105.09  3.000
 KAB  H252  C25  C26   110.21  3.000
 KAB  H251  C25  C26   107.95  3.000
 KAB  H252  C25  C24   107.48  3.000
 KAB  H251  C25  C24   108.69  3.000
 KAB  C26   C25  C24   116.79  3.000
 KAB  H26   C26  C27   106.82  3.000
 KAB  H26   C26  O11   108.97  3.000
 KAB  C27   C26  O11   112.03  3.000
 KAB  H26   C26  C25   110.45  3.000
 KAB  C27   C26  C25   112.46  3.000
 KAB  O11   C26  C25   106.12  3.000
 KAB  C45   O11  C26   115.56  3.000
 KAB  H453  C45  H452  108.04  3.000
 KAB  H453  C45  H451  108.60  3.000
 KAB  H452  C45  H451  107.82  3.000
 KAB  H453  C45  O11   112.55  3.000
 KAB  H452  C45  O11   107.64  3.000
 KAB  H451  C45  O11   112.01  3.000
 KAB  H27   C27  C28   107.89  3.000
 KAB  H27   C27  C39   106.39  3.000
 KAB  C28   C27  C39   112.64  3.000
 KAB  H27   C27  C26   106.77  3.000
 KAB  C28   C27  C26   111.94  3.000
 KAB  C39   C27  C26   110.83  3.000
 KAB  H393  C39  H392  107.65  3.000
 KAB  H393  C39  H391  107.29  3.000
 KAB  H392  C39  H391  107.25  3.000
 KAB  H393  C39  C27   111.15  3.000
 KAB  H392  C39  C27   111.97  3.000
 KAB  H391  C39  C27   111.30  3.000
 KAB  H282  C28  H281  106.30  3.000
 KAB  H282  C28  C29   109.28  3.000
 KAB  H281  C28  C29   109.01  3.000
 KAB  H282  C28  C27   109.71  3.000
 KAB  H281  C28  C27   109.18  3.000
 KAB  C29   C28  C27   113.13  3.000
 KAB  H292  C29  H291  104.59  3.000
 KAB  H292  C29  C30   107.55  3.000
 KAB  H291  C29  C30   106.28  3.000
 KAB  H292  C29  C28   111.06  3.000
 KAB  H291  C29  C28   111.80  3.000
 KAB  C30   C29  C28   114.92  3.000
 KAB  C31   C30  O12   120.95  3.000
 KAB  C31   C30  C29   116.31  3.000
 KAB  O12   C30  C29   122.71  3.000
 KAB  H31   C31  C32   108.83  3.000
 KAB  H31   C31  C40   108.35  3.000
 KAB  C32   C31  C40   115.12  3.000
 KAB  H31   C31  C30   108.28  3.000
 KAB  C32   C31  C30   107.72  3.000
 KAB  C40   C31  C30   108.36  3.000
 KAB  H403  C40  H402  106.77  3.000
 KAB  H403  C40  H401  108.12  3.000
 KAB  H402  C40  H401  108.00  3.000
 KAB  H403  C40  C31   111.43  3.000
 KAB  H402  C40  C31   110.67  3.000
 KAB  H401  C40  C31   111.66  3.000
 KAB  H32   C32  C33   107.32  3.000
 KAB  H32   C32  O13   109.59  3.000
 KAB  C33   C32  O13   110.25  3.000
 KAB  H32   C32  C31   108.15  3.000
 KAB  C33   C32  C31   116.75  3.000
 KAB  O13   C32  C31   104.64  3.000
 KAB  C44   O13  C32   114.11  3.000
 KAB  H443  C44  H442  108.48  3.000
 KAB  H443  C44  H441  107.90  3.000
 KAB  H442  C44  H441  107.86  3.000
 KAB  H443  C44  O13   107.90  3.000
 KAB  H442  C44  O13   111.67  3.000
 KAB  H441  C44  O13   112.89  3.000
 KAB  H33   C33  C34   106.50  3.000
 KAB  H33   C33  C41   107.41  3.000
 KAB  C34   C33  C41   111.83  3.000
 KAB  H33   C33  C32   104.89  3.000
 KAB  C34   C33  C32   112.98  3.000
 KAB  C41   C33  C32   112.63  3.000
 KAB  H413  C41  H412  107.63  3.000
 KAB  H413  C41  H411  107.85  3.000
 KAB  H412  C41  H411  107.39  3.000
 KAB  H413  C41  C33   111.51  3.000
 KAB  H412  C41  C33   110.38  3.000
 KAB  H411  C41  C33   111.88  3.000
 KAB  H34   C34  C35   120.11  3.000
 KAB  H34   C34  C33   117.78  3.000
 KAB  C35   C34  C33   122.11  3.000
 KAB  H35   C35  N5    112.92  3.000
 KAB  H35   C35  C34   119.03  3.000
 KAB  N5    C35  C34   127.98  3.000
 KAB  C42   N5   C43   117.42  3.000
 KAB  C42   N5   C35   119.62  3.000
 KAB  C43   N5   C35   117.54  3.000
 KAB  H433  C43  H432  107.85  3.000
 KAB  H433  C43  H431  108.15  3.000
 KAB  H432  C43  H431  107.69  3.000
 KAB  H433  C43  N5    113.58  3.000
 KAB  H432  C43  N5    109.72  3.000
 KAB  H431  C43  N5    109.67  3.000
 KAB  H422  C42  H421  107.83  3.000
 KAB  H422  C42  O14   110.68  3.000
 KAB  H421  C42  O14   110.98  3.000
 KAB  H422  C42  N5    107.95  3.000
 KAB  H421  C42  N5    108.22  3.000
 KAB  O14   C42  N5    111.06  3.000
 KAB  HO3   O14  C42   107.97  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
 KAB  CONST_01  C12   O7   C11  C10     0.00   0.0  0
 KAB  CONST_02  O7    C12  N2   C10     0.00   0.0  0
 KAB  CONST_03  C13   C12  N2   C10   180.00   0.0  0
 KAB  CONST_04  C12   N2   C10  C11     0.00   0.0  0
 KAB  CONST_05  N2    C12  O7   C11     0.00   0.0  0
 KAB  CONST_06  C13   C12  O7   C11   180.00   0.0  0
 KAB  CONST_07  N2    C10  C11  O7      0.00   0.0  0
 KAB  CONST_08  C14   C13  C12  O7      0.00   0.0  0
 KAB  CONST_09  N3    C13  C12  O7    180.00   0.0  0
 KAB  CONST_10  C14   C13  C12  N2    180.00   0.0  0
 KAB  CONST_11  N3    C13  C12  N2      0.00   0.0  0
 KAB  CONST_12  O8    C14  C13  C12   180.00   0.0  0
 KAB  CONST_13  C15   N3   C13  C12   180.00   0.0  0
 KAB  CONST_14  C15   O8   C14  C13     0.00   0.0  0
 KAB  CONST_15  O8    C15  N3   C13     0.00   0.0  0
 KAB  CONST_16  C16   C15  N3   C13   180.00   0.0  0
 KAB  CONST_17  C15   N3   C13  C14     0.00   0.0  0
 KAB  CONST_18  N3    C15  O8   C14     0.00   0.0  0
 KAB  CONST_19  C16   C15  O8   C14   180.00   0.0  0
 KAB  CONST_20  N3    C13  C14  O8      0.00   0.0  0
 KAB  CONST_21  N4    C16  C15  O8    180.00   0.0  0
 KAB  CONST_22  C17   C16  C15  O8      0.00   0.0  0
 KAB  CONST_23  N4    C16  C15  N3      0.00   0.0  0
 KAB  CONST_24  C17   C16  C15  N3    180.00   0.0  0
 KAB  CONST_25  C18   N4   C16  C15   180.00   0.0  0
 KAB  CONST_26  O9    C17  C16  C15   180.00   0.0  0
 KAB  CONST_27  O9    C18  N4   C16     0.00   0.0  0
 KAB  CONST_28  C18   O9   C17  C16     0.00   0.0  0
 KAB  CONST_29  O9    C17  C16  N4      0.00   0.0  0
 KAB  CONST_30  C17   O9   C18  N4      0.00   0.0  0
 KAB  CONST_31  C18   N4   C16  C17     0.00   0.0  0
 KAB  CONST_32  H111  C11  C10  C9      0.00   0.0  0
 KAB  CONST_33  H14   C14  C13  C12     0.00   0.0  0
 KAB  CONST_34  H17   C17  C16  C15     0.00   0.0  0
 KAB  Var_01    C21   C20  C19  C18  -176.55   0.0  0
 KAB  Var_02    O2    C1   C2   C3     -0.41  30.0  1
 KAB  Var_03    C20   C19  C18  N4     -3.47  30.0  1
 KAB  Var_04    C22   C21  C20  C19   132.30  30.0  1
 KAB  Var_05    H19   C19  C20  C21    -0.61   0.0  0
 KAB  Var_06    H471  C47  O6   C9     56.69  30.0  3
 KAB  Var_07    H461  C46  O10  C22    52.52  30.0  3
 KAB  Var_08    N5    C35  C34  C33   172.25   0.0  2
 KAB  Var_09    C30   C29  C28  C27  -177.06  30.0  3
 KAB  Var_10    O12   C30  C29  C28    -3.65  30.0  3
 KAB  Var_11    C43   N5   C35  C34   150.70  30.0  2
 KAB  Var_12    O14   C42  N5   C35    76.72  30.0  3
 KAB  Var_13    H451  C45  O11  C26   -41.63  30.0  3
 KAB  Var_14    H441  C44  O13  C32    59.46  30.0  3
 KAB  Var_15    H431  C43  N5   C35   160.83  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
 KAB  chir_01  C7   O5   C6   C8   negativ
 KAB  chir_02  C5   C4   C36  C6   positiv
 KAB  chir_03  C3   O3   C2   C4   positiv
 KAB  chir_04  C48  O3   O4   N1   negativ
 KAB  chir_05  C8   C7   C37  C9   positiv
 KAB  chir_06  C9   O6   C10  C8   negativ
 KAB  chir_07  C22  C21  O10  C23  positiv
 KAB  chir_08  C23  C24  C38  C22  positiv
 KAB  chir_09  C24  O2   C25  C23  negativ
 KAB  chir_10  C26  O11  C27  C25  positiv
 KAB  chir_11  C27  C28  C39  C26  positiv
 KAB  chir_12  C31  C30  C40  C32  positiv
 KAB  chir_13  C32  O13  C31  C33  negativ
 KAB  chir_14  C33  C32  C41  C34  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
 KAB  plan-1  C9    0.020
 KAB  plan-1  C10   0.020
 KAB  plan-1  C11   0.020
 KAB  plan-1  O7    0.020
 KAB  plan-1  N2    0.020
 KAB  plan-1  C12   0.020
 KAB  plan-1  C13   0.020
 KAB  plan-1  H111  0.020
 KAB  plan-2  C12   0.020
 KAB  plan-2  C13   0.020
 KAB  plan-2  C14   0.020
 KAB  plan-2  O8    0.020
 KAB  plan-2  N3    0.020
 KAB  plan-2  C15   0.020
 KAB  plan-2  C16   0.020
 KAB  plan-2  H14   0.020
 KAB  plan-3  C15   0.020
 KAB  plan-3  C16   0.020
 KAB  plan-3  N4    0.020
 KAB  plan-3  C17   0.020
 KAB  plan-3  O9    0.020
 KAB  plan-3  C18   0.020
 KAB  plan-3  C19   0.020
 KAB  plan-3  H17   0.020
 KAB  plan-4  C29   0.020
 KAB  plan-4  C30   0.020
 KAB  plan-4  O12   0.020
 KAB  plan-4  C31   0.020
 KAB  plan-5  C2    0.020
 KAB  plan-5  C1    0.020
 KAB  plan-5  O1    0.020
 KAB  plan-5  O2    0.020
 KAB  plan-6  C18   0.020
 KAB  plan-6  C19   0.020
 KAB  plan-6  C20   0.020
 KAB  plan-6  C21   0.020
 KAB  plan-6  H19   0.020
 KAB  plan-6  H20   0.020
 KAB  plan-7  C33   0.020
 KAB  plan-7  C34   0.020
 KAB  plan-7  C35   0.020
 KAB  plan-7  N5    0.020
 KAB  plan-7  H34   0.020
 KAB  plan-7  H35   0.020

