# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 22 19:09:06 2020
#   Inital geometry file: a 264 line input string
#   Ligand name: (2~{S})-2-[[(2~{S})-1-[[(2~{S},3~{S})-3-[[(2~{S})-2-azanyl-3-(3-hydroxyphenyl)propanoyl]-methyl-amino]-1-[[(~{Z})-[(3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-ylidene]methyl]amino]-1-oxidanylidene-butan-2-yl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CSCC[C@H](NC(=O)N[C@@H](Cc1cccc(O)c1)C(O)=O)C(=O)N[C@@H]([C@H](C)N(C)C(=O)[C@@H](N)Cc2cccc(O)c2)C(=O)N\C=C\3O[C@H]([C@H](O)[C@@H]\3O)N4C=CC(=O)NC4=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
 NKD  NKD  '(2~{S})-2-[[(2~{S})-1-[[(2~{S},3~{S})-3-[[(2~{S})-2-azanyl-3-(3-hydroxyphenyl)propanoyl]-methyl-amino]-1-[[(~{Z})-[(3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-ylidene]methyl]amino]-1-oxidanylidene-butan-2-yl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid'  ligand  107  60  .  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_NKD
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
 NKD  C10   C  CH1    0  -0.187  -6.9293   0.3971   0.6168
 NKD  C13   C  CR16   0  -0.404  -7.4763   2.2645  -2.2582
 NKD  C15   C  CR16   0  -0.347  -7.8892   4.6266  -2.0174
 NKD  C17   C  CR16   0  -0.336  -8.4756   3.0999  -0.2421
 NKD  C22   C  C      0   0.572  -0.9996   1.1423   0.1622
 NKD  C26   C  CH1    0  -0.143   1.8534   2.9113   1.7479
 NKD  C01   C  CH3    0  -0.765  -3.7278  -4.5388   2.0354
 NKD  C04   C  CH2    0  -0.442  -1.7422  -1.1617   0.6992
 NKD  C05   C  CH1    0  -0.204  -2.1135   0.3270   0.7972
 NKD  C07   C  C      0   0.706  -4.5350   0.6965   0.8143
 NKD  C11   C  CH2    0  -0.554  -8.0260   0.6334  -0.4302
 NKD  C12   C  CR6    0   0.197  -8.0009   2.0258  -0.9949
 NKD  C14   C  CR6    0   0.352  -7.4171   3.5583  -2.7733
 NKD  C16   C  CR16   0  -0.182  -8.4162   4.3860  -0.7549
 NKD  C19   C  C      0   0.383  -7.0494  -1.0464   1.1737
 NKD  C25   C  CH1    0  -0.224   1.0814   2.3462   0.5344
 NKD  C27   C  CH3    0  -0.634   1.0613   3.9933   2.4731
 NKD  C32   C  CH1    0  -0.316   5.6274   3.2567   1.3432
 NKD  C34   C  CH2    0  -0.490   5.9945   2.4492   0.0724
 NKD  C35   C  CR6    0   0.034   7.2629   2.9539  -0.5496
 NKD  C36   C  CR16   0  -0.376   8.4787   2.3447  -0.2655
 NKD  C37   C  CR6    0   0.332   9.6651   2.8363  -0.8086
 NKD  C38   C  CR16   0  -0.295   9.6360   3.9525  -1.6388
 NKD  C39   C  CR16   0  -0.248   8.4202   4.5630  -1.9176
 NKD  C40   C  CR16   0  -0.314   7.2399   4.0743  -1.3807
 NKD  C42   C  C      0   0.629   1.9957   1.4831  -0.3360
 NKD  C45   C  C1     0  -0.189   2.8892  -0.7463  -0.6010
 NKD  C46   C  CR5    0   0.172   2.6907  -2.0501  -0.4556
 NKD  C48   C  CR15   0   0.066   1.6408  -3.9229   0.2974
 NKD  C49   C  CR15   0  -0.007   3.0324  -4.3596  -0.1612
 NKD  C51   C  CR15   0   0.034   3.4245  -3.1953  -1.0925
 NKD  C54   C  CR16   0   0.020   0.0554  -3.5389  -1.5877
 NKD  C55   C  CR16   0  -0.459  -0.9554  -3.9102  -2.3890
 NKD  C56   C  CR6    0   0.561  -1.5452  -5.2174  -2.2420
 NKD  C59   C  CR6    0   0.718   0.0922  -5.6320  -0.4372
 NKD  N06   N  NH1    0  -0.590  -3.3517   0.6222   0.1301
 NKD  N09   N  NH1    0  -0.683  -5.6421   0.6790   0.0267
 NKD  N24   N  NH1    0  -0.727  -0.0653   1.6111   1.0125
 NKD  N33   N  NH2    0  -0.813   6.5740   3.1487   2.4319
 NKD  N53   N  NR6    0  -0.502   0.5819  -4.3560  -0.6291
 NKD  N58   N  NR16   0  -0.725  -0.9356  -5.9879  -1.2645
 NKD  O08   O  O      0  -0.577  -4.5833   0.8339   2.0307
 NKD  O18   O  OH1    0  -0.673  -6.8913   3.7158  -4.0061
 NKD  O20   O  OC    -1  -0.682  -8.0417  -1.2507   1.9000
 NKD  O21   O  O      0  -0.524  -6.1819  -1.8700   0.8310
 NKD  O23   O  O      0  -0.364  -0.9277   1.3128  -1.0425
 NKD  O31   O  O      0  -0.392   4.2148   1.7992   2.5811
 NKD  O41   O  OH1    0  -0.678  10.8072   2.1909  -0.4967
 NKD  O43   O  O      0  -0.478   2.5840   1.9447  -1.2970
 NKD  O47   O  O      0  -0.404   1.6820  -2.5256   0.3426
 NKD  O50   O  OH1    0  -0.675   3.8551  -4.3899   0.9676
 NKD  O52   O  OH1    0  -0.605   4.7981  -2.9482  -1.1361
 NKD  O57   O  O      0  -0.477  -2.4768  -5.6596  -2.8878
 NKD  O60   O  O      0  -0.402   0.5507  -6.3813   0.4005
 NKD  S02   S  S2     0  -0.016  -2.3131  -3.7909   1.1957
 NKD  H101  H  HCH1   0   0.253  -7.0912   1.1004   1.4373
 NKD  H131  H  HCR6   0   0.240  -7.1063   1.4397  -2.8578
 NKD  H151  H  HCR6   0   0.231  -7.8468   5.6376  -2.4068
 NKD  H171  H  HCR6   0   0.227  -8.8900   2.9262   0.7439
 NKD  H261  H  HCH1   0   0.266   2.0235   2.0899   2.4443
 NKD  H013  H  HCH3   0   0.266  -3.6880  -4.3661   3.1100
 NKD  H011  H  HCH3   0   0.213  -4.6607  -4.1364   1.6419
 NKD  H012  H  HCH3   0   0.282  -3.6980  -5.6114   1.8529
 NKD  H032  H  HCH2   0   0.274  -2.6663  -1.8186   2.5332
 NKD  H031  H  HCH2   0   0.261  -3.7425  -1.8819   1.1336
 NKD  H042  H  HCH2   0   0.244  -0.7308  -1.3139   1.0849
 NKD  H041  H  HCH2   0   0.206  -1.7283  -1.4508  -0.3558
 NKD  H051  H  HCH1   0   0.295  -2.2279   0.6024   1.8470
 NKD  H112  H  HCH2   0   0.247  -7.9200  -0.0970  -1.2388
 NKD  H111  H  HCH2   0   0.265  -8.9882   0.4376   0.0446
 NKD  H161  H  HCR6   0   0.244  -8.7859   5.2189  -0.1702
 NKD  H251  H  HCH1   0   0.290   0.7445   3.1699  -0.1023
 NKD  H272  H  HCH3   0   0.170   0.8738   4.8622   1.8419
 NKD  H273  H  HCH3   0   0.297   0.0947   3.6183   2.8077
 NKD  H271  H  HCH3   0   0.255   1.6095   4.3220   3.3554
 NKD  H293  H  HCH3   0   0.181   3.6125   5.4312   1.0226
 NKD  H291  H  HCH3   0   0.282   3.8664   4.3828  -0.3847
 NKD  H292  H  HCH3   0   0.285   2.2506   4.7977   0.1170
 NKD  H321  H  HCH1   0   0.310   5.5771   4.3126   1.0722
 NKD  H341  H  HCH2   0   0.270   6.0978   1.3970   0.3511
 NKD  H342  H  HCH2   0   0.302   5.1784   2.4992  -0.6525
 NKD  H361  H  HCR6   0   0.258   8.5121   1.4710   0.3758
 NKD  H381  H  HCR6   0   0.268  10.5518   4.3426  -2.0683
 NKD  H391  H  HCR6   0   0.250   8.4004   5.4293  -2.5666
 NKD  H401  H  HCR6   0   0.248   6.2977   4.5591  -1.6094
 NKD  H451  H  H      0   0.291   3.6746  -0.3789  -1.2440
 NKD  H481  H  HCR5   0   0.331   1.3889  -4.3014   1.2871
 NKD  H491  H  HCR5   0   0.294   3.0124  -5.3210  -0.6857
 NKD  H511  H  HCR5   0   0.214   3.0264  -3.3879  -2.0973
 NKD  H541  H  HCR6   0   0.342   0.4824  -2.5522  -1.6823
 NKD  H551  H  HCR6   0   0.290  -1.3422  -3.2285  -3.1303
 NKD  H061  H  HNH1   0   0.413  -3.3815   0.4042  -0.8544
 NKD  H091  H  HNH1   0   0.352  -5.5156   0.3262  -0.9102
 NKD  H241  H  HNH1   0   0.389  -0.1935   1.4783   2.0042
 NKD  H331  H  HNH2   0   0.354   6.7230   2.1762   2.6716
 NKD  H2    H  HNH2   0   0.344   7.4702   3.5134   2.1355
 NKD  H581  H  HNR6   0   0.420  -1.3017  -6.9208  -1.1193
 NKD  H181  H  HOH1   0   0.463  -6.8890   4.6472  -4.2520
 NKD  H4    H  HOH1   0   0.466  11.5595   2.6100  -0.9297
 NKD  H501  H  HOH1   0   0.456   4.7323  -4.0821   0.7039
 NKD  H521  H  HOH1   0   0.482   5.1877  -3.4840  -1.8353
 NKD  H441  H  HNH1   0   0.374   1.5669  -0.1033   0.8549
 NKD  N28   N  NT     0  -0.479   3.1679   3.3831   1.3465
 NKD  C03   C  CH2    0  -0.535  -2.7160  -2.0406   1.4652
 NKD  C29   C  CH3    0  -0.532   3.2416   4.5555   0.4890
 NKD  C30   C  C      0   0.587   4.2702   2.7581   1.8243
 NKD  N44   N  NH1    0  -0.670   2.1138   0.2005   0.0633

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
 NKD  O21  C19   deloc     1.244  0.020  1.244
 NKD  C19  O20   deloc     1.247  0.020  1.247
 NKD  C19  C10   single    1.552  0.020  1.552
 NKD  C10  C11   single    1.535  0.020  1.535
 NKD  C10  N09   single    1.444  0.020  1.444
 NKD  C11  C12   single    1.503  0.020  1.503
 NKD  N09  C07   single    1.359  0.020  1.359
 NKD  O08  C07   double    1.225  0.020  1.225
 NKD  C07  N06   single    1.369  0.020  1.369
 NKD  C12  C13   aromatic  1.389  0.020  1.389
 NKD  C12  C17   aromatic  1.395  0.020  1.395
 NKD  N06  C05   single    1.437  0.020  1.437
 NKD  C04  C05   single    1.537  0.020  1.537
 NKD  C04  C03   single    1.519  0.020  1.519
 NKD  C13  C14   aromatic  1.394  0.020  1.394
 NKD  C17  C16   aromatic  1.386  0.020  1.386
 NKD  C05  C22   single    1.520  0.020  1.520
 NKD  C03  S02   single    1.816  0.020  1.816
 NKD  S02  C01   single    1.807  0.020  1.807
 NKD  C14  O18   single    1.350  0.020  1.350
 NKD  C14  C15   aromatic  1.391  0.020  1.391
 NKD  C16  C15   aromatic  1.389  0.020  1.389
 NKD  O23  C22   double    1.219  0.020  1.219
 NKD  C22  N24   single    1.347  0.020  1.347
 NKD  N24  C25   single    1.444  0.020  1.444
 NKD  O43  C42   double    1.218  0.020  1.218
 NKD  C25  C42   single    1.529  0.020  1.529
 NKD  C25  C26   single    1.545  0.020  1.545
 NKD  C42  N44   single    1.349  0.020  1.349
 NKD  O52  C51   single    1.396  0.020  1.396
 NKD  N44  C45   single    1.392  0.020  1.392
 NKD  C45  C46   double    1.327  0.020  1.327
 NKD  C26  C27   single    1.525  0.020  1.525
 NKD  C26  N28   single    1.453  0.020  1.453
 NKD  C46  C51   single    1.502  0.020  1.502
 NKD  C46  O47   single    1.371  0.020  1.371
 NKD  O50  C49   single    1.397  0.020  1.397
 NKD  C51  C49   single    1.542  0.020  1.542
 NKD  O31  C30   double    1.223  0.020  1.223
 NKD  O47  C48   single    1.399  0.020  1.399
 NKD  N28  C30   single    1.354  0.020  1.354
 NKD  N28  C29   single    1.454  0.020  1.454
 NKD  C49  C48   single    1.529  0.020  1.529
 NKD  C48  N53   single    1.472  0.020  1.472
 NKD  C30  C32   single    1.524  0.020  1.524
 NKD  C34  C32   single    1.550  0.020  1.550
 NKD  C34  C35   single    1.500  0.020  1.500
 NKD  O60  C59   double    1.214  0.020  1.214
 NKD  C32  N33   single    1.447  0.020  1.447
 NKD  N53  C59   single    1.380  0.020  1.380
 NKD  N53  C54   single    1.365  0.020  1.365
 NKD  C59  N58   single    1.367  0.020  1.367
 NKD  C54  C55   double    1.342  0.020  1.342
 NKD  C35  C36   aromatic  1.389  0.020  1.389
 NKD  C35  C40   aromatic  1.395  0.020  1.395
 NKD  C36  C37   aromatic  1.394  0.020  1.394
 NKD  N58  C56   single    1.386  0.020  1.386
 NKD  C40  C39   aromatic  1.386  0.020  1.386
 NKD  C55  C56   single    1.442  0.020  1.442
 NKD  C37  O41   single    1.348  0.020  1.348
 NKD  C37  C38   aromatic  1.391  0.020  1.391
 NKD  C56  O57   double    1.217  0.020  1.217
 NKD  C39  C38   aromatic  1.389  0.020  1.389
 NKD  C10  H101  single    0.970  0.020  1.090
 NKD  C13  H131  single    0.930  0.020  1.080
 NKD  C15  H151  single    0.930  0.020  1.080
 NKD  C17  H171  single    0.930  0.020  1.080
 NKD  C26  H261  single    0.970  0.020  1.090
 NKD  C01  H013  single    0.970  0.020  1.090
 NKD  C01  H011  single    0.970  0.020  1.090
 NKD  C01  H012  single    0.970  0.020  1.090
 NKD  C03  H032  single    0.970  0.020  1.090
 NKD  C03  H031  single    0.970  0.020  1.090
 NKD  C04  H042  single    0.970  0.020  1.090
 NKD  C04  H041  single    0.970  0.020  1.090
 NKD  C05  H051  single    0.970  0.020  1.090
 NKD  C11  H112  single    0.970  0.020  1.090
 NKD  C11  H111  single    0.970  0.020  1.090
 NKD  C16  H161  single    0.930  0.020  1.080
 NKD  C25  H251  single    0.970  0.020  1.090
 NKD  C27  H272  single    0.970  0.020  1.090
 NKD  C27  H273  single    0.970  0.020  1.090
 NKD  C27  H271  single    0.970  0.020  1.090
 NKD  C29  H293  single    0.970  0.020  1.090
 NKD  C29  H291  single    0.970  0.020  1.090
 NKD  C29  H292  single    0.970  0.020  1.090
 NKD  C32  H321  single    0.970  0.020  1.090
 NKD  C34  H341  single    0.970  0.020  1.090
 NKD  C34  H342  single    0.970  0.020  1.090
 NKD  C36  H361  single    0.930  0.020  1.080
 NKD  C38  H381  single    0.930  0.020  1.080
 NKD  C39  H391  single    0.930  0.020  1.080
 NKD  C40  H401  single    0.930  0.020  1.080
 NKD  C45  H451  single    0.930  0.020  1.080
 NKD  C48  H481  single    0.970  0.020  1.090
 NKD  C49  H491  single    0.970  0.020  1.090
 NKD  C51  H511  single    0.970  0.020  1.090
 NKD  C54  H541  single    0.930  0.020  1.080
 NKD  C55  H551  single    0.930  0.020  1.080
 NKD  N06  H061  single    0.890  0.020  1.040
 NKD  N09  H091  single    0.890  0.020  1.040
 NKD  N24  H241  single    0.860  0.020  1.020
 NKD  N33  H331  single    0.890  0.020  1.040
 NKD  N33  H2    single    0.890  0.020  1.040
 NKD  N58  H581  single    0.860  0.020  1.020
 NKD  O18  H181  single    0.850  0.020  0.980
 NKD  O41  H4    single    0.850  0.020  0.980
 NKD  O50  H501  single    0.850  0.020  0.980
 NKD  O52  H521  single    0.850  0.020  0.980
 NKD  N44  H441  single    0.860  0.020  1.020

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
 NKD  H101  C10  N09   108.26  3.000
 NKD  H101  C10  C19   108.52  3.000
 NKD  N09   C10  C19   113.41  3.000
 NKD  H101  C10  C11   107.90  3.000
 NKD  N09   C10  C11   109.16  3.000
 NKD  C19   C10  C11   109.44  3.000
 NKD  H131  C13  C14   119.15  3.000
 NKD  H131  C13  C12   120.07  3.000
 NKD  C14   C13  C12   120.78  3.000
 NKD  H151  C15  C16   120.19  3.000
 NKD  H151  C15  C14   120.50  3.000
 NKD  C16   C15  C14   119.31  3.000
 NKD  H171  C17  C16   120.13  3.000
 NKD  H171  C17  C12   119.85  3.000
 NKD  C16   C17  C12   120.02  3.000
 NKD  O23   C22  N24   122.29  3.000
 NKD  N24   C22  C05   115.54  3.000
 NKD  O23   C22  C05   122.10  3.000
 NKD  H261  C26  N28   106.26  3.000
 NKD  H261  C26  C27   108.18  3.000
 NKD  N28   C26  C27   111.78  3.000
 NKD  H261  C26  C25   107.70  3.000
 NKD  N28   C26  C25   110.72  3.000
 NKD  C27   C26  C25   111.93  3.000
 NKD  H012  C01  H011  109.08  3.000
 NKD  H012  C01  H013  108.71  3.000
 NKD  H011  C01  H013  109.21  3.000
 NKD  H012  C01  S02   107.97  3.000
 NKD  H011  C01  S02   110.47  3.000
 NKD  H013  C01  S02   111.36  3.000
 NKD  H041  C04  H042  106.96  3.000
 NKD  H041  C04  C05   108.69  3.000
 NKD  H042  C04  C05   109.62  3.000
 NKD  H041  C04  C03   109.97  3.000
 NKD  H042  C04  C03   109.55  3.000
 NKD  C05   C04  C03   111.92  3.000
 NKD  H051  C05  N06   107.72  3.000
 NKD  H051  C05  C04   109.33  3.000
 NKD  N06   C05  C04   112.17  3.000
 NKD  H051  C05  C22   110.09  3.000
 NKD  C04   C05  C22   108.42  3.000
 NKD  N06   C05  C22   109.11  3.000
 NKD  O08   C07  N09   123.01  3.000
 NKD  O08   C07  N06   122.44  3.000
 NKD  N09   C07  N06   114.45  3.000
 NKD  H111  C11  H112  106.69  3.000
 NKD  H111  C11  C12   110.17  3.000
 NKD  H112  C11  C12   109.82  3.000
 NKD  H111  C11  C10   107.80  3.000
 NKD  H112  C11  C10   109.39  3.000
 NKD  C12   C11  C10   112.78  3.000
 NKD  C11   C12  C17   120.33  3.000
 NKD  C17   C12  C13   119.16  3.000
 NKD  C11   C12  C13   120.50  3.000
 NKD  O18   C14  C15   122.61  3.000
 NKD  C15   C14  C13   119.84  3.000
 NKD  O18   C14  C13   117.54  3.000
 NKD  H161  C16  C17   119.96  3.000
 NKD  H161  C16  C15   119.15  3.000
 NKD  C17   C16  C15   120.89  3.000
 NKD  O21   C19  O20   127.37  3.000
 NKD  O20   C19  C10   115.03  3.000
 NKD  O21   C19  C10   117.57  3.000
 NKD  H251  C25  N24   109.36  3.000
 NKD  H251  C25  C42   106.13  3.000
 NKD  N24   C25  C42   112.09  3.000
 NKD  H251  C25  C26   109.60  3.000
 NKD  C42   C25  C26   110.77  3.000
 NKD  N24   C25  C26   108.84  3.000
 NKD  H271  C27  H273  107.55  3.000
 NKD  H271  C27  H272  108.36  3.000
 NKD  H273  C27  H272  107.44  3.000
 NKD  H271  C27  C26   109.75  3.000
 NKD  H273  C27  C26   111.27  3.000
 NKD  H272  C27  C26   112.31  3.000
 NKD  H321  C32  N33   106.81  3.000
 NKD  H321  C32  C34   108.15  3.000
 NKD  N33   C32  C34   115.04  3.000
 NKD  H321  C32  C30   110.73  3.000
 NKD  N33   C32  C30   108.70  3.000
 NKD  C34   C32  C30   107.42  3.000
 NKD  H342  C34  H341  106.48  3.000
 NKD  H342  C34  C35   109.94  3.000
 NKD  H341  C34  C35   110.47  3.000
 NKD  H342  C34  C32   110.07  3.000
 NKD  H341  C34  C32   108.35  3.000
 NKD  C35   C34  C32   111.40  3.000
 NKD  C40   C35  C36   119.23  3.000
 NKD  C40   C35  C34   120.22  3.000
 NKD  C36   C35  C34   120.50  3.000
 NKD  H361  C36  C37   119.22  3.000
 NKD  H361  C36  C35   120.08  3.000
 NKD  C37   C36  C35   120.69  3.000
 NKD  O41   C37  C38   122.66  3.000
 NKD  C38   C37  C36   119.84  3.000
 NKD  O41   C37  C36   117.50  3.000
 NKD  H381  C38  C39   120.12  3.000
 NKD  H381  C38  C37   120.49  3.000
 NKD  C39   C38  C37   119.38  3.000
 NKD  H391  C39  C40   119.92  3.000
 NKD  H391  C39  C38   119.21  3.000
 NKD  C40   C39  C38   120.86  3.000
 NKD  H401  C40  C39   120.06  3.000
 NKD  H401  C40  C35   119.94  3.000
 NKD  C39   C40  C35   120.00  3.000
 NKD  O43   C42  N44   123.50  3.000
 NKD  N44   C42  C25   114.88  3.000
 NKD  O43   C42  C25   121.61  3.000
 NKD  H451  C45  N44   117.25  3.000
 NKD  H451  C45  C46   120.56  3.000
 NKD  N44   C45  C46   122.18  3.000
 NKD  O47   C46  C51   109.99  3.000
 NKD  O47   C46  C45   120.97  3.000
 NKD  C51   C46  C45   129.03  3.000
 NKD  H481  C48  O47   108.94  3.000
 NKD  H481  C48  N53   107.66  3.000
 NKD  O47   C48  N53   109.60  3.000
 NKD  H481  C48  C49   112.57  3.000
 NKD  N53   C48  C49   112.45  3.000
 NKD  O47   C48  C49   105.55  3.000
 NKD  H491  C49  O50   112.24  3.000
 NKD  H491  C49  C51   112.23  3.000
 NKD  O50   C49  C51   110.78  3.000
 NKD  H491  C49  C48   112.19  3.000
 NKD  C51   C49  C48   101.36  3.000
 NKD  O50   C49  C48   107.45  3.000
 NKD  H511  C51  O52   111.05  3.000
 NKD  H511  C51  C49   109.16  3.000
 NKD  O52   C51  C49   113.75  3.000
 NKD  H511  C51  C46   110.17  3.000
 NKD  C49   C51  C46   101.27  3.000
 NKD  O52   C51  C46   111.04  3.000
 NKD  H541  C54  N53   117.14  3.000
 NKD  H541  C54  C55   119.90  3.000
 NKD  N53   C54  C55   122.95  3.000
 NKD  H551  C55  C56   119.76  3.000
 NKD  H551  C55  C54   120.36  3.000
 NKD  C56   C55  C54   119.87  3.000
 NKD  O57   C56  N58   120.60  3.000
 NKD  O57   C56  C55   126.06  3.000
 NKD  N58   C56  C55   113.34  3.000
 NKD  O60   C59  N58   122.76  3.000
 NKD  N58   C59  N53   115.06  3.000
 NKD  O60   C59  N53   122.18  3.000
 NKD  H061  N06  C07   118.29  3.000
 NKD  H061  N06  C05   115.73  3.000
 NKD  C07   N06  C05   121.60  3.000
 NKD  H091  N09  C07   116.14  3.000
 NKD  H091  N09  C10   115.02  3.000
 NKD  C07   N09  C10   119.47  3.000
 NKD  H241  N24  C25   119.58  3.000
 NKD  H241  N24  C22   119.11  3.000
 NKD  C25   N24  C22   121.26  3.000
 NKD  H2    N33  H331  106.56  3.000
 NKD  H2    N33  C32   109.40  3.000
 NKD  H331  N33  C32   110.25  3.000
 NKD  C59   N53  C54   120.94  3.000
 NKD  C54   N53  C48   122.90  3.000
 NKD  C59   N53  C48   116.08  3.000
 NKD  H581  N58  C59   115.16  3.000
 NKD  H581  N58  C56   117.02  3.000
 NKD  C59   N58  C56   127.80  3.000
 NKD  H181  O18  C14   110.30  3.000
 NKD  H4    O41  C37   110.43  3.000
 NKD  C48   O47  C46   110.44  3.000
 NKD  H501  O50  C49   107.89  3.000
 NKD  H521  O52  C51   108.79  3.000
 NKD  C03   S02  C01    98.99  3.000
 NKD  C30   N28  C29   122.60  3.000
 NKD  C29   N28  C26   118.07  3.000
 NKD  C30   N28  C26   119.27  3.000
 NKD  H031  C03  H032  108.10  3.000
 NKD  H031  C03  S02   107.70  3.000
 NKD  H032  C03  S02   109.33  3.000
 NKD  H031  C03  C04   111.47  3.000
 NKD  H032  C03  C04   110.27  3.000
 NKD  S02   C03  C04   109.91  3.000
 NKD  H292  C29  H291  106.52  3.000
 NKD  H292  C29  H293  107.39  3.000
 NKD  H291  C29  H293  108.97  3.000
 NKD  H292  C29  N28   109.61  3.000
 NKD  H291  C29  N28   112.01  3.000
 NKD  H293  C29  N28   112.09  3.000
 NKD  O31   C30  N28   122.91  3.000
 NKD  N28   C30  C32   117.55  3.000
 NKD  O31   C30  C32   119.50  3.000
 NKD  H441  N44  C45   118.12  3.000
 NKD  H441  N44  C42   118.11  3.000
 NKD  C45   N44  C42   123.66  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
 NKD  CONST_01  C16   C17  C12  C13     0.00   0.0  0
 NKD  CONST_02  C16   C15  C14  C13     0.00   0.0  0
 NKD  CONST_03  C12   C13  C14  C15     0.00   0.0  0
 NKD  CONST_04  C12   C17  C16  C15     0.00   0.0  0
 NKD  CONST_05  C14   C13  C12  C17     0.00   0.0  0
 NKD  CONST_06  C14   C15  C16  C17     0.00   0.0  0
 NKD  CONST_07  C38   C37  C36  C35     0.00   0.0  0
 NKD  CONST_08  C38   C39  C40  C35     0.00   0.0  0
 NKD  CONST_09  C39   C40  C35  C36     0.00   0.0  0
 NKD  CONST_10  C39   C38  C37  C36     0.00   0.0  0
 NKD  CONST_11  C40   C35  C36  C37     0.00   0.0  0
 NKD  CONST_12  C40   C39  C38  C37     0.00   0.0  0
 NKD  CONST_13  N58   C59  N53  C48   180.00   0.0  0
 NKD  CONST_14  N58   C59  N53  C54     0.00   0.0  0
 NKD  CONST_15  C59   N58  C56  C55     0.00   0.0  0
 NKD  CONST_16  N53   C59  N58  C56     0.00   0.0  0
 NKD  CONST_17  C14   C13  C12  C11   180.00   0.0  0
 NKD  CONST_18  C16   C17  C12  C11   180.00   0.0  0
 NKD  CONST_19  O18   C14  C13  C12   180.00   0.0  0
 NKD  CONST_20  O18   C14  C15  C16   180.00   0.0  0
 NKD  CONST_21  C37   C36  C35  C34   180.00   0.0  0
 NKD  CONST_22  C39   C40  C35  C34   180.00   0.0  0
 NKD  CONST_23  O41   C37  C36  C35   180.00   0.0  0
 NKD  CONST_24  O41   C37  C38  C39   180.00   0.0  0
 NKD  CONST_25  O60   C59  N53  C48     0.00   0.0  0
 NKD  CONST_26  O60   C59  N53  C54   180.00   0.0  0
 NKD  CONST_27  O60   C59  N58  C56   180.00   0.0  0
 NKD  CONST_28  O57   C56  N58  C59   180.00   0.0  0
 NKD  CONST_29  H171  C17  C12  C13   180.00   0.0  0
 NKD  CONST_30  H151  C15  C14  C13   180.00   0.0  0
 NKD  CONST_31  H131  C13  C14  C15   180.00   0.0  0
 NKD  CONST_32  H161  C16  C17  C12   180.00   0.0  0
 NKD  CONST_33  H391  C39  C40  C35   180.00   0.0  0
 NKD  CONST_34  H401  C40  C35  C36   180.00   0.0  0
 NKD  CONST_35  H381  C38  C37  C36   180.00   0.0  0
 NKD  CONST_36  H361  C36  C37  C38   180.00   0.0  0
 NKD  CONST_37  H581  N58  C56  C55   180.00   0.0  0
 NKD  CONST_39  O31   C30  N28  C26     0.00   0.0  0
 NKD  CONST_40  C32   C30  N28  C26   180.00   0.0  0
 NKD  CONST_42  C25   N24  C22  C05   180.00   0.0  0
 NKD  CONST_43  O23   C22  N24  C25     0.00   0.0  0
 NKD  CONST_44  C45   N44  C42  C25   180.00   0.0  0
 NKD  CONST_45  O31   C30  N28  C29   180.00   0.0  0
 NKD  CONST_46  C32   C30  N28  C29     0.00   0.0  0
 NKD  CONST_47  O43   C42  N44  C45     0.00   0.0  0
 NKD  CONST_49  N09   C07  N06  C05   180.00   0.0  0
 NKD  CONST_50  H241  N24  C22  C05     0.00   0.0  0
 NKD  CONST_51  H441  N44  C42  C25     0.00   0.0  0
 NKD  CONST_53  H061  N06  C07  O08   180.00   0.0  0
 NKD  Var_01    C51   C46  O47  C48    -0.88  30.0  1
 NKD  Var_02    C13   C12  C11  C10   103.15  30.0  2
 NKD  Var_03    C36   C35  C34  C32    95.93  30.0  2
 NKD  Var_04    N44   C45  C46  C51   179.84  30.0  2
 NKD  Var_05    C46   C45  N44  C42  -159.25  30.0  2
 NKD  Var_06    C04   C03  S02  C01  -173.33  30.0  1
 NKD  Var_07    S02   C03  C04  C05   175.11  30.0  3
 NKD  Var_08    H293  C29  N28  C26   108.26  30.0  3
 NKD  Var_09    H013  C01  S02  C03   -67.77  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
 NKD  chir_01  C10  C19  C11  N09  positiv
 NKD  chir_02  C26  C25  C27  N28  positiv
 NKD  chir_03  C05  N06  C04  C22  negativ
 NKD  chir_04  C25  N24  C42  C26  positiv
 NKD  chir_05  C32  N33  C30  C34  positiv
 NKD  chir_06  C48  O47  C49  N53  positiv
 NKD  chir_07  C49  O50  C48  C51  negativ
 NKD  chir_08  C51  O52  C49  C46  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
 NKD  plan-1  C10   0.020
 NKD  plan-1  C19   0.020
 NKD  plan-1  O20   0.020
 NKD  plan-1  O21   0.020
 NKD  plan-2  C13   0.020
 NKD  plan-2  C15   0.020
 NKD  plan-2  C17   0.020
 NKD  plan-2  C11   0.020
 NKD  plan-2  C12   0.020
 NKD  plan-2  C14   0.020
 NKD  plan-2  C16   0.020
 NKD  plan-2  O18   0.020
 NKD  plan-2  H131  0.020
 NKD  plan-2  H151  0.020
 NKD  plan-2  H171  0.020
 NKD  plan-2  H161  0.020
 NKD  plan-3  C34   0.020
 NKD  plan-3  C35   0.020
 NKD  plan-3  C36   0.020
 NKD  plan-3  C37   0.020
 NKD  plan-3  C38   0.020
 NKD  plan-3  C39   0.020
 NKD  plan-3  C40   0.020
 NKD  plan-3  O41   0.020
 NKD  plan-3  H361  0.020
 NKD  plan-3  H381  0.020
 NKD  plan-3  H391  0.020
 NKD  plan-3  H401  0.020
 NKD  plan-4  C48   0.020
 NKD  plan-4  C54   0.020
 NKD  plan-4  C55   0.020
 NKD  plan-4  C56   0.020
 NKD  plan-4  C59   0.020
 NKD  plan-4  N53   0.020
 NKD  plan-4  N58   0.020
 NKD  plan-4  O57   0.020
 NKD  plan-4  O60   0.020
 NKD  plan-4  H541  0.020
 NKD  plan-4  H551  0.020
 NKD  plan-4  H581  0.020
 NKD  plan-5  C10   0.020
 NKD  plan-5  C05   0.020
 NKD  plan-5  C07   0.020
 NKD  plan-5  N06   0.020
 NKD  plan-5  N09   0.020
 NKD  plan-5  O08   0.020
 NKD  plan-5  H061  0.020
 NKD  plan-5  H091  0.020
 NKD  plan-6  C25   0.020
 NKD  plan-6  C42   0.020
 NKD  plan-6  C45   0.020
 NKD  plan-6  O43   0.020
 NKD  plan-6  H441  0.020
 NKD  plan-6  N44   0.020
 NKD  plan-7  C26   0.020
 NKD  plan-7  C32   0.020
 NKD  plan-7  O31   0.020
 NKD  plan-7  N28   0.020
 NKD  plan-7  C29   0.020
 NKD  plan-7  C30   0.020
 NKD  plan-8  C22   0.020
 NKD  plan-8  C05   0.020
 NKD  plan-8  C25   0.020
 NKD  plan-8  N24   0.020
 NKD  plan-8  O23   0.020
 NKD  plan-8  H241  0.020

