# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun 16 00:04:53 2020
#   Inital geometry file: a 269 line input string
#   Ligand name: (5S)-5'-O-(5-amino-5-deoxy-beta-D-ribofuranosyl)-5'-C-[(2S,5S,6S)-5-carboxy-6-heptadecyl-1,4-dimethyl-3-oxo-1,4-diazepan-2-yl]uridine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCC[C@H]1CN(C)[C@@H]([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]3O[C@H]([C@H](O)[C@@H]3O)N4C=CC(=O)NC4=O)C(=O)N(C)[C@@H]1C(O)=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
 NK4  NK4  (5S)-5'-O-(5-amino-5-deoxy-beta-D-ribofuranosyl)-5'-C-[(2S,5S,6S)-5-carboxy-6-heptadecyl-1,4-dimethyl-3-oxo-1,4-diazepan-2-yl]uridine  ligand  122  56  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NK4
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
 NK4  C10   C  CR15   0  -0.035    2.9546   4.9978  -0.1547
 NK4  C13   C  CR15   0  -0.065    4.0306   3.8569  -1.8960
 NK4  C15   C  CH2    0  -0.313    1.5742   4.3401  -0.1695
 NK4  C17   C  CH1    0  -0.255    3.7833   0.0854   0.9168
 NK4  C20   C  CH2    0  -0.248    1.7540  -0.0013   2.2901
 NK4  C21   C  CH1    0  -0.282    1.3266  -1.1220   1.3565
 NK4  C22   C  CH2    0  -0.429   -0.0957  -1.5723   1.7079
 NK4  C26   C  CH2    0  -0.412   -5.0702  -0.5661   1.3270
 NK4  C28   C  CH2    0  -0.412   -7.5613  -0.1251   1.0546
 NK4  C02   C  CH1    0  -0.020    4.9871   0.0716  -2.1525
 NK4  C03   C  CH1    0  -0.039    5.5822  -1.3245  -2.4206
 NK4  C05   C  CH1    0   0.068    5.6893   0.5040  -0.8491
 NK4  C06   C  CH1    0  -0.022    4.7806   1.0470   0.2636
 NK4  C08   C  CR15   0   0.294    4.4868   3.3153  -0.5255
 NK4  C11   C  CR15   0   0.012    3.4870   5.2454  -1.5606
 NK4  C23   C  CH2    0  -0.423   -1.1683  -0.6453   1.1482
 NK4  C25   C  CH2    0  -0.412   -3.6559  -0.1808   0.9113
 NK4  C27   C  CH2    0  -0.412   -6.1478   0.2608   0.6366
 NK4  C29   C  CH2    0  -0.412   -8.6431   0.6801   0.3455
 NK4  C30   C  CH2    0  -0.412  -10.0543   0.2885   0.7658
 NK4  C31   C  CH2    0  -0.412  -11.1417   1.0782   0.0480
 NK4  C32   C  CH2    0  -0.412  -12.5500   0.6794   0.4714
 NK4  C33   C  CH2    0  -0.412  -13.6432   1.4568  -0.2508
 NK4  C34   C  CH2    0  -0.411  -15.0486   1.0506   0.1754
 NK4  C35   C  CH2    0  -0.412  -16.1471   1.8180  -0.5493
 NK4  C36   C  CH2    0  -0.406  -17.5499   1.4053  -0.1211
 NK4  C37   C  CH2    0  -0.421  -18.6529   2.1660  -0.8467
 NK4  C38   C  CH3    0  -0.661  -20.0488   1.7423  -0.4106
 NK4  C39   C  CH1    0  -0.207    2.3201  -2.3221   1.4079
 NK4  C40   C  C      0   0.445    2.4573  -2.9869   0.0168
 NK4  C45   C  C      0   0.587    4.4230  -1.0244   1.7374
 NK4  C48   C  CH1    0   0.169    6.8682  -1.2727  -1.5998
 NK4  C50   C  CR6    0   0.734    8.6914  -2.8989  -1.5872
 NK4  C53   C  CR16   0   0.085    6.6559  -3.3831  -0.4161
 NK4  C54   C  CR16   0  -0.535    7.0994  -4.5725   0.0221
 NK4  C55   C  CR6    0   0.570    8.4202  -5.0224  -0.3364
 NK4  N16   N  NH2    0  -0.826    1.2724   3.7301   1.1126
 NK4  N18   N  NT     0  -0.398    2.8480   0.8153   1.7763
 NK4  N43   N  NT     0  -0.450    3.6057  -2.0559   2.0471
 NK4  N49   N  NR6    0  -0.575    7.4068  -2.5564  -1.2077
 NK4  N51   N  NR16   0  -0.734    9.1112  -4.1201  -1.1320
 NK4  O01   O  OH1    0  -0.680    5.3356   0.9857  -3.1693
 NK4  O04   O  OH1    0  -0.662    5.8535  -1.5714  -3.7714
 NK4  O07   O  O2     0  -0.495    3.9888   2.0216  -0.3821
 NK4  O09   O  O      0  -0.493    3.9491   4.1700   0.4406
 NK4  O12   O  OH1    0  -0.672    4.5034   6.2132  -1.4966
 NK4  O14   O  OH1    0  -0.690    5.0384   3.9002  -2.8632
 NK4  O41   O  OC    -1  -0.585    1.3979  -3.3854  -0.4969
 NK4  O42   O  O      0  -0.563    3.6007  -3.0661  -0.4746
 NK4  O46   O  O      0  -0.503    5.5464  -0.9102   2.2112
 NK4  O47   O  O2     0  -0.480    6.5057  -0.5754  -0.4408
 NK4  O52   O  O      0  -0.478    9.3997  -2.1902  -2.2713
 NK4  O56   O  O      0  -0.466    8.9346  -6.0760  -0.0094
 NK4  H101  H  HCR5   0   0.248    2.9078   5.9170   0.4358
 NK4  H131  H  HCR5   0   0.227    3.1914   3.2358  -2.2345
 NK4  H152  H  HCH2   0   0.233    0.8449   5.1296  -0.3691
 NK4  H151  H  HCH2   0   0.198    1.4913   3.6375  -1.0114
 NK4  H171  H  HCH1   0   0.265    3.2059  -0.3511   0.1001
 NK4  H202  H  HCH2   0   0.234    0.9083   0.6685   2.4770
 NK4  H201  H  HCH2   0   0.200    2.0069  -0.4452   3.2664
 NK4  H211  H  HCH1   0   0.238    1.2820  -0.7247   0.3368
 NK4  H222  H  HCH2   0   0.235   -0.2616  -2.5749   1.3105
 NK4  H221  H  HCH2   0   0.209   -0.1946  -1.6498   2.7977
 NK4  H241  H  HCH2   0   0.207   -2.7509  -2.0916   1.3027
 NK4  H242  H  HCH2   0   0.208   -2.6706  -0.9792   2.6523
 NK4  H261  H  HCH2   0   0.206   -5.2331  -1.6273   1.1087
 NK4  H262  H  HCH2   0   0.206   -5.1704  -0.4616   2.4132
 NK4  H281  H  HCH2   0   0.206   -7.7161  -1.1918   0.8577
 NK4  H282  H  HCH2   0   0.206   -7.6657   0.0008   2.1381
 NK4  H021  H  HCH1   0   0.239    3.8995   0.0139  -2.0459
 NK4  H031  H  HCH1   0   0.286    4.9040  -2.0702  -1.9965
 NK4  H051  H  HCH1   0   0.237    6.3449   1.3455  -1.1192
 NK4  H061  H  HCH1   0   0.252    5.4236   1.4977   1.0280
 NK4  H081  H  HCR5   0   0.222    5.5803   3.3303  -0.4215
 NK4  H111  H  HCR5   0   0.232    2.6866   5.5431  -2.2514
 NK4  H191  H  HCH3   0   0.237    2.6640   2.0890   3.3983
 NK4  H192  H  HCH3   0   0.213    3.9741   0.9264   3.5985
 NK4  H193  H  HCH3   0   0.245    4.1463   2.3117   2.5011
 NK4  H231  H  HCH2   0   0.210   -0.9820   0.3890   1.4563
 NK4  H232  H  HCH2   0   0.211   -1.0968  -0.6499   0.0549
 NK4  H251  H  HCH2   0   0.207   -3.4811   0.8726   1.1563
 NK4  H252  H  HCH2   0   0.206   -3.5657  -0.2567  -0.1783
 NK4  H271  H  HCH2   0   0.206   -5.9855   1.3235   0.8480
 NK4  H272  H  HCH2   0   0.206   -6.0483   0.1494  -0.4490
 NK4  H292  H  HCH2   0   0.206   -8.4908   1.7475   0.5397
 NK4  H291  H  HCH2   0   0.206   -8.5391   0.5514  -0.7378
 NK4  H301  H  HCH2   0   0.206  -10.2011  -0.7814   0.5806
 NK4  H302  H  HCH2   0   0.206  -10.1606   0.4252   1.8479
 NK4  H312  H  HCH2   0   0.206  -10.9979   2.1486   0.2324
 NK4  H311  H  HCH2   0   0.206  -11.0360   0.9404  -1.0339
 NK4  H321  H  HCH2   0   0.206  -12.6894  -0.3928   0.2934
 NK4  H322  H  HCH2   0   0.206  -12.6568   0.8225   1.5525
 NK4  H331  H  HCH2   0   0.206  -13.5068   2.5292  -0.0728
 NK4  H332  H  HCH2   0   0.206  -13.5370   1.3135  -1.3320
 NK4  H341  H  HCH2   0   0.206  -15.1813  -0.0232   0.0023
 NK4  H342  H  HCH2   0   0.206  -15.1554   1.1978   1.2560
 NK4  H351  H  HCH2   0   0.206  -16.0169   2.8920  -0.3757
 NK4  H352  H  HCH2   0   0.206  -16.0404   1.6714  -1.6300
 NK4  H361  H  HCH2   0   0.205  -17.6781   0.3305  -0.2917
 NK4  H362  H  HCH2   0   0.205  -17.6573   1.5543   0.9592
 NK4  H371  H  HCH2   0   0.210  -18.5255   3.2395  -0.6751
 NK4  H372  H  HCH2   0   0.210  -18.5448   2.0176  -1.9257
 NK4  H383  H  HCH3   0   0.215  -20.2148   0.6805  -0.6010
 NK4  H381  H  HCH3   0   0.215  -20.1950   1.9107   0.6580
 NK4  H382  H  HCH3   0   0.225  -20.8227   2.2982  -0.9413
 NK4  H391  H  HCH1   0   0.256    1.8454  -3.0629   2.0573
 NK4  H443  H  HCH3   0   0.230    4.7068  -3.8513   2.2307
 NK4  H441  H  HCH3   0   0.247    4.8302  -2.7464   3.6050
 NK4  H442  H  HCH3   0   0.239    3.3502  -3.6641   3.3441
 NK4  H481  H  HCH1   0   0.274    7.6481  -0.7515  -2.1636
 NK4  H531  H  HCR6   0   0.356    5.6588  -3.0368  -0.1699
 NK4  H541  H  HCR6   0   0.285    6.4737  -5.1962   0.6423
 NK4  H161  H  HNH2   0   0.340    0.3062   3.4288   1.1081
 NK4  H1    H  HNH2   0   0.379    1.8261   2.8844   1.2096
 NK4  H511  H  HNR6   0   0.426   10.0480  -4.3827  -1.4137
 NK4  H011  H  HOH1   0   0.458    5.2326   0.5418  -4.0205
 NK4  H041  H  HOH1   0   0.470    5.2156  -2.2073  -4.1055
 NK4  H121  H  HOH1   0   0.451    5.0003   6.1847  -2.3211
 NK4  H141  H  HOH1   0   0.460    5.2252   2.9849  -3.1232
 NK4  C19   C  CH3    0  -0.557    3.4530   1.5571   2.8648
 NK4  C44   C  CH3    0  -0.529    4.1572  -3.1324   2.8443
 NK4  C24   C  CH2    0  -0.413   -2.5799  -1.0409   1.5622

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
 NK4  C44  N43   single  1.449  0.020  1.449
 NK4  C26  C25   single  1.524  0.020  1.524
 NK4  C26  C27   single  1.524  0.020  1.524
 NK4  C25  C24   single  1.524  0.020  1.524
 NK4  C23  C24   single  1.523  0.020  1.523
 NK4  C23  C22   single  1.524  0.020  1.524
 NK4  N43  C39   single  1.460  0.020  1.460
 NK4  N43  C45   single  1.352  0.020  1.352
 NK4  O46  C45   double  1.225  0.020  1.225
 NK4  C39  C40   single  1.548  0.020  1.548
 NK4  C39  C21   single  1.559  0.020  1.559
 NK4  C28  C27   single  1.524  0.020  1.524
 NK4  C28  C29   single  1.524  0.020  1.524
 NK4  O42  C40   deloc   1.247  0.020  1.247
 NK4  C45  C17   single  1.521  0.020  1.521
 NK4  C22  C21   single  1.533  0.020  1.533
 NK4  C40  O41   deloc   1.243  0.020  1.243
 NK4  C21  C20   single  1.520  0.020  1.520
 NK4  C30  C29   single  1.524  0.020  1.524
 NK4  C30  C31   single  1.524  0.020  1.524
 NK4  O01  C02   single  1.411  0.020  1.411
 NK4  O04  C03   single  1.400  0.020  1.400
 NK4  C17  N18   single  1.465  0.020  1.465
 NK4  C17  C06   single  1.532  0.020  1.532
 NK4  C05  C02   single  1.542  0.020  1.542
 NK4  C05  C06   single  1.536  0.020  1.536
 NK4  C05  O47   single  1.414  0.020  1.414
 NK4  C31  C32   single  1.524  0.020  1.524
 NK4  N18  C20   single  1.459  0.020  1.459
 NK4  N18  C19   single  1.450  0.020  1.450
 NK4  C02  C03   single  1.541  0.020  1.541
 NK4  C06  O07   single  1.412  0.020  1.412
 NK4  O47  C48   single  1.400  0.020  1.400
 NK4  C03  C48   single  1.526  0.020  1.526
 NK4  C32  C33   single  1.523  0.020  1.523
 NK4  C48  N49   single  1.446  0.020  1.446
 NK4  O52  C50   double  1.213  0.020  1.213
 NK4  C33  C34   single  1.524  0.020  1.524
 NK4  O07  C08   single  1.394  0.020  1.394
 NK4  N49  C50   single  1.383  0.020  1.383
 NK4  N49  C53   single  1.369  0.020  1.369
 NK4  C35  C34   single  1.523  0.020  1.523
 NK4  C35  C36   single  1.524  0.020  1.524
 NK4  C50  N51   single  1.369  0.020  1.369
 NK4  C08  O09   single  1.397  0.020  1.397
 NK4  C08  C13   single  1.543  0.020  1.543
 NK4  C53  C54   double  1.343  0.020  1.343
 NK4  O09  C10   single  1.424  0.020  1.424
 NK4  C36  C37   single  1.524  0.020  1.524
 NK4  C37  C38   single  1.523  0.020  1.523
 NK4  C13  O14   single  1.397  0.020  1.397
 NK4  C13  C11   single  1.528  0.020  1.528
 NK4  N51  C55   single  1.387  0.020  1.387
 NK4  C54  C55   single  1.441  0.020  1.441
 NK4  C10  C15   single  1.529  0.020  1.529
 NK4  C10  C11   single  1.524  0.020  1.524
 NK4  C55  O56   double  1.217  0.020  1.217
 NK4  N16  C15   single  1.452  0.020  1.452
 NK4  C11  O12   single  1.405  0.020  1.405
 NK4  C10  H101  single  0.970  0.020  1.090
 NK4  C13  H131  single  0.970  0.020  1.090
 NK4  C15  H152  single  0.970  0.020  1.090
 NK4  C15  H151  single  0.970  0.020  1.090
 NK4  C17  H171  single  0.970  0.020  1.090
 NK4  C20  H202  single  0.970  0.020  1.090
 NK4  C20  H201  single  0.970  0.020  1.090
 NK4  C21  H211  single  0.970  0.020  1.090
 NK4  C22  H222  single  0.970  0.020  1.090
 NK4  C22  H221  single  0.970  0.020  1.090
 NK4  C24  H241  single  0.970  0.020  1.090
 NK4  C24  H242  single  0.970  0.020  1.090
 NK4  C26  H261  single  0.970  0.020  1.090
 NK4  C26  H262  single  0.970  0.020  1.090
 NK4  C28  H281  single  0.970  0.020  1.090
 NK4  C28  H282  single  0.970  0.020  1.090
 NK4  C02  H021  single  0.970  0.020  1.090
 NK4  C03  H031  single  0.970  0.020  1.090
 NK4  C05  H051  single  0.970  0.020  1.090
 NK4  C06  H061  single  0.970  0.020  1.090
 NK4  C08  H081  single  0.970  0.020  1.090
 NK4  C11  H111  single  0.970  0.020  1.090
 NK4  C19  H191  single  0.970  0.020  1.090
 NK4  C19  H192  single  0.970  0.020  1.090
 NK4  C19  H193  single  0.970  0.020  1.090
 NK4  C23  H231  single  0.970  0.020  1.090
 NK4  C23  H232  single  0.970  0.020  1.090
 NK4  C25  H251  single  0.970  0.020  1.090
 NK4  C25  H252  single  0.970  0.020  1.090
 NK4  C27  H271  single  0.970  0.020  1.090
 NK4  C27  H272  single  0.970  0.020  1.090
 NK4  C29  H292  single  0.970  0.020  1.090
 NK4  C29  H291  single  0.970  0.020  1.090
 NK4  C30  H301  single  0.970  0.020  1.090
 NK4  C30  H302  single  0.970  0.020  1.090
 NK4  C31  H312  single  0.970  0.020  1.090
 NK4  C31  H311  single  0.970  0.020  1.090
 NK4  C32  H321  single  0.970  0.020  1.090
 NK4  C32  H322  single  0.970  0.020  1.090
 NK4  C33  H331  single  0.970  0.020  1.090
 NK4  C33  H332  single  0.970  0.020  1.090
 NK4  C34  H341  single  0.970  0.020  1.090
 NK4  C34  H342  single  0.970  0.020  1.090
 NK4  C35  H351  single  0.970  0.020  1.090
 NK4  C35  H352  single  0.970  0.020  1.090
 NK4  C36  H361  single  0.970  0.020  1.090
 NK4  C36  H362  single  0.970  0.020  1.090
 NK4  C37  H371  single  0.970  0.020  1.090
 NK4  C37  H372  single  0.970  0.020  1.090
 NK4  C38  H383  single  0.970  0.020  1.090
 NK4  C38  H381  single  0.970  0.020  1.090
 NK4  C38  H382  single  0.970  0.020  1.090
 NK4  C39  H391  single  0.970  0.020  1.090
 NK4  C44  H443  single  0.970  0.020  1.090
 NK4  C44  H441  single  0.970  0.020  1.090
 NK4  C44  H442  single  0.970  0.020  1.090
 NK4  C48  H481  single  0.970  0.020  1.090
 NK4  C53  H531  single  0.930  0.020  1.080
 NK4  C54  H541  single  0.930  0.020  1.080
 NK4  N16  H161  single  0.890  0.020  1.040
 NK4  N16  H1    single  0.890  0.020  1.040
 NK4  N51  H511  single  0.860  0.020  1.020
 NK4  O01  H011  single  0.850  0.020  0.980
 NK4  O04  H041  single  0.850  0.020  0.980
 NK4  O12  H121  single  0.850  0.020  0.980
 NK4  O14  H141  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
 NK4  H101  C10  O09   107.03  3.000
 NK4  H101  C10  C11   112.12  3.000
 NK4  O09   C10  C11   103.66  3.000
 NK4  H101  C10  C15   109.15  3.000
 NK4  C11   C10  C15   112.11  3.000
 NK4  O09   C10  C15   112.61  3.000
 NK4  H131  C13  O14   110.82  3.000
 NK4  H131  C13  C11   108.05  3.000
 NK4  O14   C13  C11   112.35  3.000
 NK4  H131  C13  C08   107.55  3.000
 NK4  C11   C13  C08   103.25  3.000
 NK4  O14   C13  C08   114.36  3.000
 NK4  H151  C15  H152  105.75  3.000
 NK4  H151  C15  N16   113.08  3.000
 NK4  H152  C15  N16   109.03  3.000
 NK4  H151  C15  C10   110.50  3.000
 NK4  H152  C15  C10   107.06  3.000
 NK4  N16   C15  C10   111.09  3.000
 NK4  H171  C17  N18   107.49  3.000
 NK4  H171  C17  C45   109.54  3.000
 NK4  N18   C17  C45   108.39  3.000
 NK4  H171  C17  C06   106.05  3.000
 NK4  N18   C17  C06   110.68  3.000
 NK4  C45   C17  C06   114.47  3.000
 NK4  H201  C20  H202  105.81  3.000
 NK4  H201  C20  N18   111.43  3.000
 NK4  H202  C20  N18   107.28  3.000
 NK4  H201  C20  C21   108.16  3.000
 NK4  H202  C20  C21   109.80  3.000
 NK4  N18   C20  C21   114.03  3.000
 NK4  H211  C21  C39   109.63  3.000
 NK4  H211  C21  C22   106.39  3.000
 NK4  C39   C21  C22   110.96  3.000
 NK4  H211  C21  C20   108.41  3.000
 NK4  C22   C21  C20   109.67  3.000
 NK4  C39   C21  C20   111.60  3.000
 NK4  H221  C22  H222  106.45  3.000
 NK4  H221  C22  C23   110.14  3.000
 NK4  H222  C22  C23   108.55  3.000
 NK4  H221  C22  C21   109.40  3.000
 NK4  H222  C22  C21   109.11  3.000
 NK4  C23   C22  C21   112.97  3.000
 NK4  H262  C26  H261  106.04  3.000
 NK4  H262  C26  C27   109.44  3.000
 NK4  H261  C26  C27   109.28  3.000
 NK4  H262  C26  C25   109.35  3.000
 NK4  H261  C26  C25   109.18  3.000
 NK4  C27   C26  C25   113.30  3.000
 NK4  H282  C28  H281  106.02  3.000
 NK4  H282  C28  C29   109.38  3.000
 NK4  H281  C28  C29   109.31  3.000
 NK4  H282  C28  C27   109.30  3.000
 NK4  H281  C28  C27   109.17  3.000
 NK4  C29   C28  C27   113.40  3.000
 NK4  H021  C02  O01   110.47  3.000
 NK4  H021  C02  C05   112.64  3.000
 NK4  O01   C02  C05   108.36  3.000
 NK4  H021  C02  C03   110.66  3.000
 NK4  C05   C02  C03   103.01  3.000
 NK4  O01   C02  C03   111.48  3.000
 NK4  H031  C03  O04   111.97  3.000
 NK4  H031  C03  C48   109.70  3.000
 NK4  O04   C03  C48   111.20  3.000
 NK4  H031  C03  C02   108.11  3.000
 NK4  C48   C03  C02   101.60  3.000
 NK4  O04   C03  C02   113.73  3.000
 NK4  H051  C05  O47   108.10  3.000
 NK4  H051  C05  C06   105.07  3.000
 NK4  O47   C05  C06   113.73  3.000
 NK4  H051  C05  C02   106.15  3.000
 NK4  O47   C05  C02   107.04  3.000
 NK4  C06   C05  C02   116.23  3.000
 NK4  H061  C06  O07   111.35  3.000
 NK4  H061  C06  C05   107.67  3.000
 NK4  O07   C06  C05   104.15  3.000
 NK4  H061  C06  C17   110.05  3.000
 NK4  O07   C06  C17   105.26  3.000
 NK4  C05   C06  C17   118.18  3.000
 NK4  H081  C08  O09   108.01  3.000
 NK4  H081  C08  O07   111.02  3.000
 NK4  O09   C08  O07   111.05  3.000
 NK4  H081  C08  C13   111.94  3.000
 NK4  O09   C08  C13   106.60  3.000
 NK4  O07   C08  C13   108.16  3.000
 NK4  H111  C11  O12   111.66  3.000
 NK4  H111  C11  C13   111.55  3.000
 NK4  O12   C11  C13   112.24  3.000
 NK4  H111  C11  C10   111.70  3.000
 NK4  O12   C11  C10   108.83  3.000
 NK4  C13   C11  C10   100.32  3.000
 NK4  H232  C23  H231  105.88  3.000
 NK4  H232  C23  C24   109.30  3.000
 NK4  H231  C23  C24   109.05  3.000
 NK4  H232  C23  C22   108.54  3.000
 NK4  H231  C23  C22   110.57  3.000
 NK4  C24   C23  C22   113.23  3.000
 NK4  H252  C25  H251  106.01  3.000
 NK4  H252  C25  C26   109.28  3.000
 NK4  H251  C25  C26   109.28  3.000
 NK4  H252  C25  C24   109.12  3.000
 NK4  H251  C25  C24   109.54  3.000
 NK4  C26   C25  C24   113.34  3.000
 NK4  H272  C27  H271  106.04  3.000
 NK4  H272  C27  C28   109.28  3.000
 NK4  H271  C27  C28   109.28  3.000
 NK4  H272  C27  C26   109.24  3.000
 NK4  H271  C27  C26   109.52  3.000
 NK4  C28   C27  C26   113.23  3.000
 NK4  H291  C29  H292  106.05  3.000
 NK4  H291  C29  C30   109.29  3.000
 NK4  H292  C29  C30   109.28  3.000
 NK4  H291  C29  C28   109.31  3.000
 NK4  H292  C29  C28   109.50  3.000
 NK4  C30   C29  C28   113.17  3.000
 NK4  H302  C30  H301  106.01  3.000
 NK4  H302  C30  C31   109.35  3.000
 NK4  H301  C30  C31   109.32  3.000
 NK4  H302  C30  C29   109.28  3.000
 NK4  H301  C30  C29   109.17  3.000
 NK4  C31   C30  C29   113.44  3.000
 NK4  H311  C31  H312  106.04  3.000
 NK4  H311  C31  C32   109.30  3.000
 NK4  H312  C31  C32   109.28  3.000
 NK4  H311  C31  C30   109.34  3.000
 NK4  H312  C31  C30   109.48  3.000
 NK4  C32   C31  C30   113.15  3.000
 NK4  H322  C32  H321  106.00  3.000
 NK4  H322  C32  C33   109.34  3.000
 NK4  H321  C32  C33   109.33  3.000
 NK4  H322  C32  C31   109.27  3.000
 NK4  H321  C32  C31   109.18  3.000
 NK4  C33   C32  C31   113.45  3.000
 NK4  H332  C33  H331  106.03  3.000
 NK4  H332  C33  C34   109.30  3.000
 NK4  H331  C33  C34   109.29  3.000
 NK4  H332  C33  C32   109.36  3.000
 NK4  H331  C33  C32   109.46  3.000
 NK4  C34   C33  C32   113.15  3.000
 NK4  H342  C34  H341  106.00  3.000
 NK4  H342  C34  C35   109.34  3.000
 NK4  H341  C34  C35   109.34  3.000
 NK4  H342  C34  C33   109.27  3.000
 NK4  H341  C34  C33   109.19  3.000
 NK4  C35   C34  C33   113.43  3.000
 NK4  H352  C35  H351  106.02  3.000
 NK4  H352  C35  C36   109.30  3.000
 NK4  H351  C35  C36   109.29  3.000
 NK4  H352  C35  C34   109.36  3.000
 NK4  H351  C35  C34   109.43  3.000
 NK4  C36   C35  C34   113.19  3.000
 NK4  H362  C36  H361  105.99  3.000
 NK4  H362  C36  C37   109.31  3.000
 NK4  H361  C36  C37   109.32  3.000
 NK4  H362  C36  C35   109.30  3.000
 NK4  H361  C36  C35   109.25  3.000
 NK4  C37   C36  C35   113.42  3.000
 NK4  H372  C37  H371  106.02  3.000
 NK4  H372  C37  C38   109.58  3.000
 NK4  H371  C37  C38   109.56  3.000
 NK4  H372  C37  C36   109.28  3.000
 NK4  H371  C37  C36   109.31  3.000
 NK4  C38   C37  C36   112.86  3.000
 NK4  H382  C38  H381  107.62  3.000
 NK4  H382  C38  H383  107.64  3.000
 NK4  H381  C38  H383  107.49  3.000
 NK4  H382  C38  C37   111.68  3.000
 NK4  H381  C38  C37   111.11  3.000
 NK4  H383  C38  C37   111.11  3.000
 NK4  H391  C39  N43   104.22  3.000
 NK4  H391  C39  C40   106.33  3.000
 NK4  N43   C39  C40   113.18  3.000
 NK4  H391  C39  C21   105.33  3.000
 NK4  C40   C39  C21   110.95  3.000
 NK4  N43   C39  C21   115.80  3.000
 NK4  O42   C40  O41   126.74  3.000
 NK4  O41   C40  C39   115.69  3.000
 NK4  O42   C40  C39   117.56  3.000
 NK4  O46   C45  N43   122.48  3.000
 NK4  O46   C45  C17   121.77  3.000
 NK4  N43   C45  C17   115.21  3.000
 NK4  H481  C48  O47   111.94  3.000
 NK4  H481  C48  N49   107.27  3.000
 NK4  O47   C48  N49   108.30  3.000
 NK4  H481  C48  C03   109.85  3.000
 NK4  N49   C48  C03   115.43  3.000
 NK4  O47   C48  C03   104.11  3.000
 NK4  O52   C50  N51   121.97  3.000
 NK4  N51   C50  N49   114.50  3.000
 NK4  O52   C50  N49   123.54  3.000
 NK4  H531  C53  N49   116.30  3.000
 NK4  H531  C53  C54   120.84  3.000
 NK4  N49   C53  C54   122.84  3.000
 NK4  H541  C54  C55   119.61  3.000
 NK4  H541  C54  C53   120.51  3.000
 NK4  C55   C54  C53   119.88  3.000
 NK4  O56   C55  N51   120.44  3.000
 NK4  O56   C55  C54   126.22  3.000
 NK4  N51   C55  C54   113.35  3.000
 NK4  H1    N16  H161  105.85  3.000
 NK4  H1    N16  C15   108.73  3.000
 NK4  H161  N16  C15   108.64  3.000
 NK4  C19   N18  C20   109.57  3.000
 NK4  C19   N18  C17   115.41  3.000
 NK4  C20   N18  C17   113.99  3.000
 NK4  C45   N43  C44   117.57  3.000
 NK4  C45   N43  C39   124.82  3.000
 NK4  C44   N43  C39   116.14  3.000
 NK4  C53   N49  C50   121.25  3.000
 NK4  C53   N49  C48   119.24  3.000
 NK4  C50   N49  C48   119.44  3.000
 NK4  H511  N51  C55   116.84  3.000
 NK4  H511  N51  C50   114.99  3.000
 NK4  C55   N51  C50   128.17  3.000
 NK4  H011  O01  C02   108.13  3.000
 NK4  H041  O04  C03   108.89  3.000
 NK4  C08   O07  C06   119.17  3.000
 NK4  C08   O09  C10   109.59  3.000
 NK4  H121  O12  C11   108.30  3.000
 NK4  H141  O14  C13   107.17  3.000
 NK4  C48   O47  C05   106.90  3.000
 NK4  H193  C19  H192  108.62  3.000
 NK4  H193  C19  H191  106.64  3.000
 NK4  H192  C19  H191  107.23  3.000
 NK4  H193  C19  N18   111.72  3.000
 NK4  H192  C19  N18   113.93  3.000
 NK4  H191  C19  N18   108.35  3.000
 NK4  H442  C44  H441  108.14  3.000
 NK4  H442  C44  H443  108.02  3.000
 NK4  H441  C44  H443  108.37  3.000
 NK4  H442  C44  N43   109.49  3.000
 NK4  H441  C44  N43   110.92  3.000
 NK4  H443  C44  N43   111.79  3.000
 NK4  H242  C24  H241  106.07  3.000
 NK4  H242  C24  C25   109.56  3.000
 NK4  H241  C24  C25   109.26  3.000
 NK4  H242  C24  C23   109.42  3.000
 NK4  H241  C24  C23   109.23  3.000
 NK4  C25   C24  C23   113.06  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
 NK4  CONST_01  N51   C50  N49  C48   180.00   0.0  0
 NK4  CONST_02  C54   C55  N51  C50     0.00   0.0  0
 NK4  CONST_03  N51   C50  N49  C53     0.00   0.0  0
 NK4  CONST_04  N49   C50  N51  C55     0.00   0.0  0
 NK4  CONST_05  O52   C50  N49  C48     0.00   0.0  0
 NK4  CONST_06  O56   C55  N51  C50   180.00   0.0  0
 NK4  CONST_07  O52   C50  N49  C53   180.00   0.0  0
 NK4  CONST_08  O52   C50  N51  C55   180.00   0.0  0
 NK4  CONST_09  H511  N51  C55  C54   180.00   0.0  0
 NK4  Var_01    C24   C23  C22  C21  -176.62  30.0  2
 NK4  Var_02    H161  N16  C15  C10   171.72  30.0  3
 NK4  Var_03    C25   C24  C23  C22  -175.38  30.0  3
 NK4  Var_04    C27   C26  C25  C24  -177.88  30.0  1
 NK4  Var_05    C23   C24  C25  C26  -179.68  30.0  3
 NK4  Var_06    C29   C28  C27  C26  -178.83  30.0  1
 NK4  Var_07    C25   C26  C27  C28  -179.95  30.0  1
 NK4  Var_08    C31   C30  C29  C28  -179.30  30.0  2
 NK4  Var_09    C30   C29  C28  C27   179.92  30.0  3
 NK4  Var_10    C32   C31  C30  C29   179.89  30.0  3
 NK4  Var_11    C33   C32  C31  C30  -179.52  30.0  3
 NK4  Var_12    C34   C33  C32  C31   179.88  30.0  3
 NK4  Var_13    C35   C34  C33  C32  -179.64  30.0  3
 NK4  Var_14    C36   C35  C34  C33   179.87  30.0  1
 NK4  Var_15    C37   C36  C35  C34  -179.78  30.0  3
 NK4  Var_16    C38   C37  C36  C35   179.92  30.0  3
 NK4  Var_17    H383  C38  C37  C36   -59.80  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
 NK4  chir_01  C10  O09  C15  C11  positiv
 NK4  chir_02  C13  O14  C11  C08  positiv
 NK4  chir_03  C17  N18  C45  C06  positiv
 NK4  chir_04  C21  C39  C22  C20  negativ
 NK4  chir_05  C02  O01  C05  C03  positiv
 NK4  chir_06  C03  O04  C02  C48  positiv
 NK4  chir_07  C05  O47  C02  C06  negativ
 NK4  chir_08  C06  O07  C17  C05  negativ
 NK4  chir_09  C08  O07  O09  C13  positiv
 NK4  chir_10  C11  O12  C13  C10  negativ
 NK4  chir_11  C39  N43  C40  C21  positiv
 NK4  chir_12  C48  O47  C03  N49  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
 NK4  plan-1  C17   0.020
 NK4  plan-1  C39   0.020
 NK4  plan-1  C45   0.020
 NK4  plan-1  N43   0.020
 NK4  plan-1  O46   0.020
 NK4  plan-1  C44   0.020
 NK4  plan-2  C48   0.020
 NK4  plan-2  C50   0.020
 NK4  plan-2  C53   0.020
 NK4  plan-2  C54   0.020
 NK4  plan-2  C55   0.020
 NK4  plan-2  N49   0.020
 NK4  plan-2  N51   0.020
 NK4  plan-2  O52   0.020
 NK4  plan-2  O56   0.020
 NK4  plan-2  H531  0.020
 NK4  plan-2  H541  0.020
 NK4  plan-2  H511  0.020
 NK4  plan-3  C39   0.020
 NK4  plan-3  C40   0.020
 NK4  plan-3  O41   0.020
 NK4  plan-3  O42   0.020

