# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 13 09:05:28 2020
#   Inital geometry file: a 206 line input string
#   Ligand name: N~2~-[3-(2-hydroxyethoxy)propanoyl]-N-phenyl-N~6~-tetradecanethioyl-L-lysinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)CCOCCO)C(=O)Nc1ccccc1
#
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
 KXJ  KXJ  N~2~-[3-(2-hydroxyethoxy)propanoyl]-N-phenyl-N~6~-tetradecanethioyl-L-lysinamide  ligand  92  39  .  2021-08-12  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_KXJ
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
 KXJ  C1   C  C     0   0.545    6.2419  -1.6343  -0.6468
 KXJ  C2   C  CH2   0  -0.457    3.8714  -0.9174  -0.3620
 KXJ  C3   C  CH2   0  -0.425    2.8552  -0.0546   0.3769
 KXJ  C4   C  CH2   0  -0.482    1.4276  -0.4230  -0.0054
 KXJ  C5   C  CH2   0  -0.227    0.4098   0.4121   0.7533
 KXJ  C6   C  C     0   0.228   -2.0456   0.5771   0.8490
 KXJ  O4   O  O     0  -0.495    7.6992   0.6284   0.5889
 KXJ  N    N  NH1   0  -0.741    6.4783  -2.7250   0.1195
 KXJ  C    C  CH1   0  -0.200    5.3204  -0.6117   0.0236
 KXJ  O    O  O     0  -0.459    6.6558  -1.4741  -1.7779
 KXJ  C10  C  CH2   0  -0.414   -7.1582   0.3958   0.6098
 KXJ  C11  C  CH2   0  -0.412   -8.3421  -0.2754  -0.0744
 KXJ  C12  C  CH2   0  -0.413   -9.6947   0.2240   0.4170
 KXJ  C13  C  CH2   0  -0.412  -10.8683  -0.4566  -0.2757
 KXJ  C14  C  CH2   0  -0.412  -12.2279   0.0325   0.2066
 KXJ  C15  C  CH2   0  -0.411  -13.3932  -0.6569  -0.4913
 KXJ  C16  C  CH2   0  -0.411  -14.7579  -0.1752  -0.0154
 KXJ  C17  C  CH2   0  -0.406  -15.9174  -0.8700  -0.7175
 KXJ  C18  C  CH2   0  -0.418  -17.2855  -0.3932  -0.2456
 KXJ  C19  C  CH3   0  -0.663  -18.4347  -1.0959  -0.9546
 KXJ  C20  C  CR6   0   0.376    7.1854  -3.8929  -0.1868
 KXJ  C21  C  CR16  0  -0.349    7.3397  -4.8202   0.8472
 KXJ  C22  C  CR16  0  -0.244    8.0184  -6.0077   0.6358
 KXJ  C23  C  CR16  0  -0.273    8.5579  -6.2958  -0.6116
 KXJ  C24  C  CR16  0  -0.244    8.4041  -5.3760  -1.6378
 KXJ  C25  C  CR16  0  -0.318    7.7257  -4.1796  -1.4414
 KXJ  C27  C  CH2   0  -0.623    7.1782   2.5878  -0.7021
 KXJ  C28  C  CH2   0  -0.117    8.0320   3.4445   0.2137
 KXJ  C7   C  CH2   0  -0.522   -3.3109   0.0033   0.2549
 KXJ  C8   C  CH2   0  -0.408   -4.6242   0.5479   0.7869
 KXJ  C9   C  CH2   0  -0.415   -5.8152  -0.1171   0.1071
 KXJ  N1   N  NH1   0  -0.567   -0.9362   0.0439   0.3665
 KXJ  N5   N  NH1   0  -0.642    5.6784   0.7208  -0.3800
 KXJ  H1   H  HCH2  0   0.258    3.6755  -1.9689  -0.1374
 KXJ  H2   H  HCH2  0   0.248    3.7532  -0.8021  -1.4441
 KXJ  H3   H  HCH2  0   0.232    2.9920  -0.1799   1.4553
 KXJ  H4   H  HCH2  0   0.233    3.0222   1.0045   0.1625
 KXJ  H5   H  HCH2  0   0.239    1.2915  -0.2809  -1.0819
 KXJ  H6   H  HCH2  0   0.239    1.2578  -1.4842   0.1998
 KXJ  H7   H  HCH2  0   0.240    0.5252   0.2720   1.8315
 KXJ  H8   H  HCH2  0   0.240    0.5617   1.4771   0.5582
 KXJ  H11  H  HNH1  0   0.417    6.1093  -2.6920   1.0585
 KXJ  H12  H  HCH1  0   0.276    5.4123  -0.6958   1.1119
 KXJ  H13  H  HCH2  0   0.208   -7.2156   1.4791   0.4570
 KXJ  H14  H  HCH2  0   0.208   -7.2263   0.2393   1.6921
 KXJ  H15  H  HCH2  0   0.207   -8.2701  -0.1191  -1.1565
 KXJ  H16  H  HCH2  0   0.207   -8.2796  -1.3589   0.0770
 KXJ  H17  H  HCH2  0   0.206   -9.7700   0.0668   1.4988
 KXJ  H18  H  HCH2  0   0.206   -9.7607   1.3070   0.2646
 KXJ  H19  H  HCH2  0   0.206  -10.7899  -0.2997  -1.3574
 KXJ  H20  H  HCH2  0   0.206  -10.7985  -1.5397  -0.1239
 KXJ  H21  H  HCH2  0   0.206  -12.3081  -0.1238   1.2882
 KXJ  H22  H  HCH2  0   0.206  -12.3011   1.1149   0.0525
 KXJ  H23  H  HCH2  0   0.206  -13.3109  -0.5006  -1.5728
 KXJ  H24  H  HCH2  0   0.206  -13.3175  -1.7393  -0.3378
 KXJ  H25  H  HCH2  0   0.206  -14.8416  -0.3317   1.0659
 KXJ  H26  H  HCH2  0   0.206  -14.8356   0.9069  -0.1698
 KXJ  H27  H  HCH2  0   0.205  -15.8329  -0.7136  -1.7988
 KXJ  H28  H  HCH2  0   0.205  -15.8384  -1.9521  -0.5636
 KXJ  H29  H  HCH2  0   0.210  -17.3697  -0.5498   0.8344
 KXJ  H30  H  HCH2  0   0.210  -17.3646   0.6874  -0.4005
 KXJ  H31  H  HCH3  0   0.216  -18.3991  -2.1745  -0.7894
 KXJ  H32  H  HCH3  0   0.226  -19.4031  -0.7397  -0.6018
 KXJ  H33  H  HCH3  0   0.216  -18.3937  -0.9289  -2.0327
 KXJ  H34  H  HCR6  0   0.270    6.9255  -4.6059   1.8257
 KXJ  H35  H  HCR6  0   0.260    8.1261  -6.7086   1.4532
 KXJ  H36  H  HCR6  0   0.255    9.0900  -7.2226  -0.7799
 KXJ  H37  H  HCR6  0   0.258    8.8177  -5.5845  -2.6163
 KXJ  H38  H  HCR6  0   0.279    7.6254  -3.4875  -2.2605
 KXJ  H39  H  HCH2  0   0.280    7.7075   2.4198  -1.6459
 KXJ  H40  H  HCH2  0   0.263    6.2495   3.1070  -0.9488
 KXJ  H41  H  HCH2  0   0.206    7.5054   3.6264   1.1613
 KXJ  H42  H  HCH2  0   0.207    8.9632   2.9210   0.4636
 KXJ  H44  H  HCH2  0   0.267   -3.2635   0.1561  -0.8290
 KXJ  H45  H  HCH2  0   0.265   -3.2805  -1.0826   0.3975
 KXJ  H46  H  HCH2  0   0.220   -4.6798   0.3913   1.8668
 KXJ  H47  H  HCH2  0   0.220   -4.6664   1.6287   0.6332
 KXJ  H48  H  HCH2  0   0.210   -5.7623  -1.2011   0.2583
 KXJ  H49  H  HCH2  0   0.211   -5.7506   0.0384  -0.9756
 KXJ  H50  H  HNH1  0   0.413   -1.0297  -0.6787  -0.3340
 KXJ  H52  H  HNH1  0   0.408    5.0732   1.2121  -1.0180
 KXJ  O1   O  O2    0  -0.488    8.3033   4.6565  -0.4440
 KXJ  C30  C  CH2   0  -0.163    9.1039   5.5172   0.3281
 KXJ  C31  C  CH2   0  -0.184    9.4036   6.7767  -0.4430
 KXJ  S1   S  S1    0  -0.389   -2.0283   1.7753   2.0040
 KXJ  O2   O  OH1   0  -0.672    8.2126   7.5002  -0.6518
 KXJ  H9   H  HCH2  0   0.203    8.6077   5.7659   1.2776
 KXJ  H10  H  HCH2  0   0.205   10.0591   5.0385   0.5853
 KXJ  H43  H  HCH2  0   0.202   10.1334   7.3501   0.1426
 KXJ  H51  H  HCH2  0   0.200    9.8929   6.5133  -1.3901
 KXJ  H53  H  HOH1  0   0.455    8.4330   8.3004  -1.1365
 KXJ  C26  C  C     0   0.567    6.8887   1.2335  -0.0988

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
 KXJ  C19  C18  single    1.522  0.020  1.522
 KXJ  C18  C17  single    1.524  0.020  1.524
 KXJ  C17  C16  single    1.523  0.020  1.523
 KXJ  C16  C15  single    1.523  0.020  1.523
 KXJ  C15  C14  single    1.523  0.020  1.523
 KXJ  C14  C13  single    1.523  0.020  1.523
 KXJ  C13  C12  single    1.523  0.020  1.523
 KXJ  C10  C9   single    1.523  0.020  1.523
 KXJ  C10  C11  single    1.523  0.020  1.523
 KXJ  C12  C11  single    1.523  0.020  1.523
 KXJ  N1   C6   single    1.322  0.020  1.322
 KXJ  N1   C5   single    1.448  0.020  1.448
 KXJ  C8   C9   single    1.524  0.020  1.524
 KXJ  C8   C7   single    1.518  0.020  1.518
 KXJ  C3   C4   single    1.523  0.020  1.523
 KXJ  C3   C2   single    1.524  0.020  1.524
 KXJ  O4   C26  double    1.223  0.020  1.223
 KXJ  C6   C7   single    1.511  0.020  1.511
 KXJ  C28  C27  single    1.517  0.020  1.517
 KXJ  C4   C5   single    1.519  0.020  1.519
 KXJ  C26  N5   single    1.344  0.020  1.344
 KXJ  C26  C27  single    1.511  0.020  1.511
 KXJ  N5   C    single    1.438  0.020  1.438
 KXJ  C2   C    single    1.530  0.020  1.530
 KXJ  C    C1   single    1.531  0.020  1.531
 KXJ  C1   N    single    1.354  0.020  1.354
 KXJ  C1   O    double    1.215  0.020  1.215
 KXJ  N    C20  single    1.399  0.020  1.399
 KXJ  C20  C21  aromatic  1.397  0.020  1.397
 KXJ  C20  C25  aromatic  1.396  0.020  1.396
 KXJ  C21  C22  aromatic  1.384  0.020  1.384
 KXJ  C25  C24  aromatic  1.389  0.020  1.389
 KXJ  C22  C23  aromatic  1.389  0.020  1.389
 KXJ  C24  C23  aromatic  1.387  0.020  1.387
 KXJ  C2   H1   single    0.970  0.020  1.090
 KXJ  C2   H2   single    0.970  0.020  1.090
 KXJ  C3   H3   single    0.970  0.020  1.090
 KXJ  C3   H4   single    0.970  0.020  1.090
 KXJ  C4   H5   single    0.970  0.020  1.090
 KXJ  C4   H6   single    0.970  0.020  1.090
 KXJ  C5   H7   single    0.970  0.020  1.090
 KXJ  C5   H8   single    0.970  0.020  1.090
 KXJ  N    H11  single    0.860  0.020  1.020
 KXJ  C    H12  single    0.970  0.020  1.090
 KXJ  C10  H13  single    0.970  0.020  1.090
 KXJ  C10  H14  single    0.970  0.020  1.090
 KXJ  C11  H15  single    0.970  0.020  1.090
 KXJ  C11  H16  single    0.970  0.020  1.090
 KXJ  C12  H17  single    0.970  0.020  1.090
 KXJ  C12  H18  single    0.970  0.020  1.090
 KXJ  C13  H19  single    0.970  0.020  1.090
 KXJ  C13  H20  single    0.970  0.020  1.090
 KXJ  C14  H21  single    0.970  0.020  1.090
 KXJ  C14  H22  single    0.970  0.020  1.090
 KXJ  C15  H23  single    0.970  0.020  1.090
 KXJ  C15  H24  single    0.970  0.020  1.090
 KXJ  C16  H25  single    0.970  0.020  1.090
 KXJ  C16  H26  single    0.970  0.020  1.090
 KXJ  C17  H27  single    0.970  0.020  1.090
 KXJ  C17  H28  single    0.970  0.020  1.090
 KXJ  C18  H29  single    0.970  0.020  1.090
 KXJ  C18  H30  single    0.970  0.020  1.090
 KXJ  C19  H31  single    0.970  0.020  1.090
 KXJ  C19  H32  single    0.970  0.020  1.090
 KXJ  C19  H33  single    0.970  0.020  1.090
 KXJ  C21  H34  single    0.930  0.020  1.080
 KXJ  C22  H35  single    0.930  0.020  1.080
 KXJ  C23  H36  single    0.930  0.020  1.080
 KXJ  C24  H37  single    0.930  0.020  1.080
 KXJ  C25  H38  single    0.930  0.020  1.080
 KXJ  C27  H39  single    0.970  0.020  1.090
 KXJ  C27  H40  single    0.970  0.020  1.090
 KXJ  C28  H41  single    0.970  0.020  1.090
 KXJ  C28  H42  single    0.970  0.020  1.090
 KXJ  C7   H44  single    0.970  0.020  1.090
 KXJ  C7   H45  single    0.970  0.020  1.090
 KXJ  C8   H46  single    0.970  0.020  1.090
 KXJ  C8   H47  single    0.970  0.020  1.090
 KXJ  C9   H48  single    0.970  0.020  1.090
 KXJ  C9   H49  single    0.970  0.020  1.090
 KXJ  N1   H50  single    0.860  0.020  1.020
 KXJ  N5   H52  single    0.860  0.020  1.020
 KXJ  C28  O1   single    1.405  0.020  1.405
 KXJ  O1   C30  single    1.406  0.020  1.406
 KXJ  C30  C31  single    1.507  0.020  1.507
 KXJ  C6   S1   double    1.664  0.020  1.664
 KXJ  C31  O2   single    1.409  0.020  1.409
 KXJ  C30  H9   single    0.970  0.020  1.090
 KXJ  C30  H10  single    0.970  0.020  1.090
 KXJ  C31  H43  single    0.970  0.020  1.090
 KXJ  C31  H51  single    0.970  0.020  1.090
 KXJ  O2   H53  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
 KXJ  O    C1   C    121.64  3.000
 KXJ  O    C1   N    125.01  3.000
 KXJ  C    C1   N    113.28  3.000
 KXJ  H2   C2   H1   106.57  3.000
 KXJ  H2   C2   C    109.29  3.000
 KXJ  H1   C2   C    108.07  3.000
 KXJ  H2   C2   C3   110.34  3.000
 KXJ  H1   C2   C3   108.99  3.000
 KXJ  C    C2   C3   113.33  3.000
 KXJ  H4   C3   H3   106.56  3.000
 KXJ  H4   C3   C4   109.16  3.000
 KXJ  H3   C3   C4   109.69  3.000
 KXJ  H4   C3   C2   110.57  3.000
 KXJ  H3   C3   C2   109.25  3.000
 KXJ  C4   C3   C2   111.49  3.000
 KXJ  H6   C4   H5   106.93  3.000
 KXJ  H6   C4   C5   109.60  3.000
 KXJ  H5   C4   C5   109.66  3.000
 KXJ  H6   C4   C3   109.45  3.000
 KXJ  H5   C4   C3   109.40  3.000
 KXJ  C5   C4   C3   111.69  3.000
 KXJ  H8   C5   H7   106.63  3.000
 KXJ  H8   C5   N1   109.22  3.000
 KXJ  H7   C5   N1   109.20  3.000
 KXJ  H8   C5   C4   110.68  3.000
 KXJ  H7   C5   C4   110.57  3.000
 KXJ  N1   C5   C4   110.46  3.000
 KXJ  S1   C6   N1   122.34  3.000
 KXJ  S1   C6   C7   123.70  3.000
 KXJ  N1   C6   C7   113.96  3.000
 KXJ  H11  N    C20  114.56  3.000
 KXJ  H11  N    C1   115.88  3.000
 KXJ  C20  N    C1   129.55  3.000
 KXJ  H12  C    N5   109.22  3.000
 KXJ  H12  C    C2   108.33  3.000
 KXJ  N5   C    C2   110.51  3.000
 KXJ  H12  C    C1   109.46  3.000
 KXJ  C2   C    C1   109.03  3.000
 KXJ  N5   C    C1   110.25  3.000
 KXJ  H14  C10  H13  106.01  3.000
 KXJ  H14  C10  C9   109.44  3.000
 KXJ  H13  C10  C9   109.46  3.000
 KXJ  H14  C10  C11  109.42  3.000
 KXJ  H13  C10  C11  109.41  3.000
 KXJ  C9   C10  C11  112.87  3.000
 KXJ  H16  C11  H15  105.89  3.000
 KXJ  H16  C11  C12  109.28  3.000
 KXJ  H15  C11  C12  109.28  3.000
 KXJ  H16  C11  C10  109.23  3.000
 KXJ  H15  C11  C10  109.25  3.000
 KXJ  C12  C11  C10  113.63  3.000
 KXJ  H18  C12  H17  105.97  3.000
 KXJ  H18  C12  C13  109.39  3.000
 KXJ  H17  C12  C13  109.39  3.000
 KXJ  H18  C12  C11  109.43  3.000
 KXJ  H17  C12  C11  109.42  3.000
 KXJ  C13  C12  C11  113.01  3.000
 KXJ  H20  C13  H19  105.89  3.000
 KXJ  H20  C13  C14  109.29  3.000
 KXJ  H19  C13  C14  109.29  3.000
 KXJ  H20  C13  C12  109.24  3.000
 KXJ  H19  C13  C12  109.26  3.000
 KXJ  C14  C13  C12  113.59  3.000
 KXJ  H22  C14  H21  105.95  3.000
 KXJ  H22  C14  C15  109.37  3.000
 KXJ  H21  C14  C15  109.37  3.000
 KXJ  H22  C14  C13  109.40  3.000
 KXJ  H21  C14  C13  109.39  3.000
 KXJ  C15  C14  C13  113.10  3.000
 KXJ  H24  C15  H23  105.90  3.000
 KXJ  H24  C15  C16  109.30  3.000
 KXJ  H23  C15  C16  109.30  3.000
 KXJ  H24  C15  C14  109.27  3.000
 KXJ  H23  C15  C14  109.28  3.000
 KXJ  C16  C15  C14  113.51  3.000
 KXJ  H26  C16  H25  105.95  3.000
 KXJ  H26  C16  C17  109.36  3.000
 KXJ  H25  C16  C17  109.36  3.000
 KXJ  H26  C16  C15  109.38  3.000
 KXJ  H25  C16  C15  109.36  3.000
 KXJ  C17  C16  C15  113.18  3.000
 KXJ  H28  C17  H27  105.89  3.000
 KXJ  H28  C17  C18  109.28  3.000
 KXJ  H27  C17  C18  109.28  3.000
 KXJ  H28  C17  C16  109.32  3.000
 KXJ  H27  C17  C16  109.33  3.000
 KXJ  C18  C17  C16  113.45  3.000
 KXJ  H30  C18  H29  105.98  3.000
 KXJ  H30  C18  C19  109.59  3.000
 KXJ  H29  C18  C19  109.60  3.000
 KXJ  H30  C18  C17  109.27  3.000
 KXJ  H29  C18  C17  109.26  3.000
 KXJ  C19  C18  C17  112.90  3.000
 KXJ  H33  C19  H32  107.63  3.000
 KXJ  H33  C19  H31  107.42  3.000
 KXJ  H32  C19  H31  107.63  3.000
 KXJ  H33  C19  C18  111.16  3.000
 KXJ  H32  C19  C18  111.65  3.000
 KXJ  H31  C19  C18  111.16  3.000
 KXJ  C25  C20  C21  119.08  3.000
 KXJ  C25  C20  N    124.32  3.000
 KXJ  C21  C20  N    116.59  3.000
 KXJ  H34  C21  C22  119.66  3.000
 KXJ  H34  C21  C20  119.65  3.000
 KXJ  C22  C21  C20  120.69  3.000
 KXJ  H35  C22  C23  120.35  3.000
 KXJ  H35  C22  C21  119.28  3.000
 KXJ  C23  C22  C21  120.37  3.000
 KXJ  H36  C23  C24  120.51  3.000
 KXJ  H36  C23  C22  120.55  3.000
 KXJ  C24  C23  C22  118.94  3.000
 KXJ  H37  C24  C25  118.70  3.000
 KXJ  H37  C24  C23  119.92  3.000
 KXJ  C25  C24  C23  121.38  3.000
 KXJ  H38  C25  C24  119.43  3.000
 KXJ  H38  C25  C20  121.03  3.000
 KXJ  C24  C25  C20  119.54  3.000
 KXJ  H40  C27  H39  106.82  3.000
 KXJ  H40  C27  C28  110.27  3.000
 KXJ  H39  C27  C28  109.56  3.000
 KXJ  H40  C27  C26  110.70  3.000
 KXJ  H39  C27  C26  107.41  3.000
 KXJ  C28  C27  C26  111.90  3.000
 KXJ  O1   C28  H42  110.75  3.000
 KXJ  O1   C28  H41  110.68  3.000
 KXJ  H42  C28  H41  106.81  3.000
 KXJ  O1   C28  C27  108.25  3.000
 KXJ  H42  C28  C27  110.23  3.000
 KXJ  H41  C28  C27  110.13  3.000
 KXJ  H45  C7   H44  105.41  3.000
 KXJ  H45  C7   C8   109.51  3.000
 KXJ  H44  C7   C8   109.51  3.000
 KXJ  H45  C7   C6   107.58  3.000
 KXJ  H44  C7   C6   107.44  3.000
 KXJ  C8   C7   C6   116.77  3.000
 KXJ  H47  C8   H46  106.19  3.000
 KXJ  H47  C8   C9   109.80  3.000
 KXJ  H46  C8   C9   109.79  3.000
 KXJ  H47  C8   C7   109.82  3.000
 KXJ  H46  C8   C7   109.81  3.000
 KXJ  C9   C8   C7   111.30  3.000
 KXJ  H49  C9   H48  105.89  3.000
 KXJ  H49  C9   C8   109.44  3.000
 KXJ  H48  C9   C8   109.42  3.000
 KXJ  H49  C9   C10  109.29  3.000
 KXJ  H48  C9   C10  109.28  3.000
 KXJ  C8   C9   C10  113.26  3.000
 KXJ  H50  N1   C6   117.62  3.000
 KXJ  H50  N1   C5   116.93  3.000
 KXJ  C6   N1   C5   125.45  3.000
 KXJ  H52  N5   C26  119.17  3.000
 KXJ  H52  N5   C    118.70  3.000
 KXJ  C26  N5   C    121.28  3.000
 KXJ  C30  O1   C28  112.38  3.000
 KXJ  H10  C30  H9   106.77  3.000
 KXJ  H10  C30  C31  108.12  3.000
 KXJ  H9   C30  C31  110.03  3.000
 KXJ  H10  C30  O1   110.90  3.000
 KXJ  H9   C30  O1   110.82  3.000
 KXJ  C31  C30  O1   110.11  3.000
 KXJ  H51  C31  H43  106.81  3.000
 KXJ  H51  C31  O2   111.84  3.000
 KXJ  H43  C31  O2   111.89  3.000
 KXJ  H51  C31  C30  109.24  3.000
 KXJ  H43  C31  C30  107.21  3.000
 KXJ  O2   C31  C30  109.69  3.000
 KXJ  H53  O2   C31  107.96  3.000
 KXJ  N5   C26  C27  115.53  3.000
 KXJ  C27  C26  O4   122.76  3.000
 KXJ  N5   C26  O4   121.70  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
 KXJ  CONST_01  C23  C22  C21  C20     0.00   0.0  0
 KXJ  CONST_02  C23  C24  C25  C20     0.00   0.0  0
 KXJ  CONST_03  C24  C25  C20  C21     0.00   0.0  0
 KXJ  CONST_04  C24  C23  C22  C21     0.00   0.0  0
 KXJ  CONST_05  C25  C20  C21  C22     0.00   0.0  0
 KXJ  CONST_06  C25  C24  C23  C22     0.00   0.0  0
 KXJ  CONST_07  C22  C21  C20  N     180.00   0.0  0
 KXJ  CONST_08  C24  C25  C20  N     180.00   0.0  0
 KXJ  CONST_09  H35  C22  C21  C20   180.00   0.0  0
 KXJ  CONST_10  H37  C24  C25  C20   180.00   0.0  0
 KXJ  CONST_11  H38  C25  C20  C21   180.00   0.0  0
 KXJ  CONST_12  H36  C23  C22  C21   180.00   0.0  0
 KXJ  CONST_13  H34  C21  C22  C23   180.00   0.0  0
 KXJ  CONST_14  C21  C20  N    C1    180.00   0.0  0
 KXJ  CONST_15  C25  C20  N    C1      0.00   0.0  0
 KXJ  CONST_16  H11  N    C20  C21     0.00   0.0  0
 KXJ  CONST_17  C20  N    C1   C     180.00   0.0  0
 KXJ  CONST_18  C20  N    C1   O       0.00   0.0  0
 KXJ  CONST_19  C    N5   C26  O4      0.00   0.0  0
 KXJ  CONST_20  C27  C26  N5   C     180.00   0.0  0
 KXJ  CONST_21  H52  N5   C26  O4    180.00   0.0  0
 KXJ  Var_01    C5   C4   C3   C2    178.65  30.0  3
 KXJ  Var_02    N1   C5   C4   C3    179.79  30.0  3
 KXJ  Var_03    C    C2   C3   C4   -178.22  30.0  3
 KXJ  Var_04    C6   N1   C5   C4    179.56  30.0  1
 KXJ  Var_05    C7   C6   N1   C5    179.63  30.0  2
 KXJ  Var_06    C9   C8   C7   C6   -179.85  30.0  1
 KXJ  Var_07    C28  C27  C26  O4    -35.55  30.0  3
 KXJ  Var_08    C7   C8   C9   C10   179.91  30.0  1
 KXJ  Var_09    C13  C12  C11  C10  -179.98  30.0  1
 KXJ  Var_10    C8   C9   C10  C11  -179.95  30.0  3
 KXJ  Var_11    C14  C13  C12  C11   179.96  30.0  1
 KXJ  Var_12    C15  C14  C13  C12  -179.90  30.0  1
 KXJ  Var_13    C9   C10  C11  C12   179.93  30.0  1
 KXJ  Var_14    C16  C15  C14  C13   179.97  30.0  1
 KXJ  Var_15    C17  C16  C15  C14  -179.96  30.0  1
 KXJ  Var_16    C18  C17  C16  C15   179.97  30.0  1
 KXJ  Var_17    C19  C18  C17  C16  -179.97  30.0  1
 KXJ  Var_18    O1   C28  C27  C26   177.41  30.0  1
 KXJ  Var_19    C31  C30  O1   C28   177.97  30.0  3
 KXJ  Var_20    N1   C6   C7   C8    178.64  30.0  1
 KXJ  Var_21    O2   C31  C30  O1     65.68  30.0  3
 KXJ  Var_22    H31  C19  C18  C17    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
 KXJ  chir_01  C  N5  C2  C1  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
 KXJ  plan-1  N    0.020
 KXJ  plan-1  C20  0.020
 KXJ  plan-1  C21  0.020
 KXJ  plan-1  C22  0.020
 KXJ  plan-1  C23  0.020
 KXJ  plan-1  C24  0.020
 KXJ  plan-1  C25  0.020
 KXJ  plan-1  H34  0.020
 KXJ  plan-1  H35  0.020
 KXJ  plan-1  H36  0.020
 KXJ  plan-1  H37  0.020
 KXJ  plan-1  H38  0.020
 KXJ  plan-2  C1   0.020
 KXJ  plan-2  N    0.020
 KXJ  plan-2  C    0.020
 KXJ  plan-2  O    0.020
 KXJ  plan-2  C20  0.020
 KXJ  plan-2  H11  0.020
 KXJ  plan-3  O4   0.020
 KXJ  plan-3  C    0.020
 KXJ  plan-3  C27  0.020
 KXJ  plan-3  N5   0.020
 KXJ  plan-3  H52  0.020
 KXJ  plan-3  C26  0.020
 KXJ  plan-4  C6   0.020
 KXJ  plan-4  C7   0.020
 KXJ  plan-4  N1   0.020
 KXJ  plan-4  S1   0.020

