# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu May 21 00:28:32 2020
#   Inital geometry file: a 178 line input string
#   Ligand name: 2-{2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(c2ccc(cc2C(O)=O)C(=O)N[C@H](CO)C(C)(C)C)c(n1)C(=O)Nc3ccc4c(N)nccc4c3
#
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
 1NK  1NK  '2-{2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid'  ligand  71  41  .  2021-08-03  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1NK
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
 1NK  C1   C  CH3    0  -0.648   7.3962  -0.7736  -1.5336
 1NK  C2   C  CT     0  -0.080   7.5925  -0.1056  -0.1707
 1NK  C3   C  CH3    0  -0.644   7.6064  -1.1967   0.9053
 1NK  C4   C  CH3    0  -0.658   8.9435   0.6117  -0.1444
 1NK  C5   C  CH1    0  -0.078   6.4656   0.9005   0.1848
 1NK  C6   C  CH2    0  -0.164   6.4125   2.2014  -0.6063
 1NK  O7   O  OH1    0  -0.666   6.0205   1.9525  -1.9381
 1NK  N8   N  NH1    0  -0.653   5.1578   0.2769   0.1404
 1NK  C9   C  C      0   0.529   4.4065  -0.0009   1.2198
 1NK  O10  O  O      0  -0.492   4.7482   0.2597   2.3666
 1NK  C11  C  C      0  -0.021   3.0936  -0.6598   0.9405
 1NK  C12  C  C1     0  -0.298   2.8744  -1.4655  -0.1717
 1NK  C13  C  C1     0  -0.279   1.6406  -2.0677  -0.3498
 1NK  C14  C  C      0   0.056   0.5984  -1.8780   0.5551
 1NK  C15  C  C      0  -0.117   0.8115  -1.0778   1.6872
 1NK  C16  C  C1     0  -0.317   2.0610  -0.4950   1.8571
 1NK  C17  C  C      0   0.393  -0.2526  -0.8223   2.7562
 1NK  O18  O  OC    -1  -0.584   0.0554  -0.0182   3.6565
 1NK  O19  O  O      0  -0.578  -1.3288  -1.4360   2.6457
 1NK  C20  C  CR6    0   0.049  -0.6559  -2.6219   0.2839
 1NK  C21  C  CR16   0  -0.169  -0.6315  -4.0176   0.3745
 1NK  C22  C  CR16   0  -0.386  -1.7622  -4.7683   0.1491
 1NK  C23  C  CR6    0   0.527  -2.9372  -4.0831  -0.1713
 1NK  N24  N  N      0  -0.526  -2.9714  -2.7768  -0.2858
 1NK  C25  C  CR6    0   0.143  -1.8690  -2.0586  -0.0782
 1NK  C26  C  C      0   0.513  -2.0278  -0.5779  -0.2594
 1NK  O27  O  O      0  -0.442  -1.0773   0.1673  -0.3907
 1NK  N28  N  NH1    0  -0.762  -3.3274  -0.1881  -0.2777
 1NK  C29  C  CR6    0   0.409  -3.8603   1.0838  -0.4316
 1NK  C30  C  CR16   0  -0.352  -5.2725   1.1527  -0.5210
 1NK  C31  C  CR16   0  -0.281  -5.9086   2.3518  -0.6657
 1NK  C32  C  CR66   0  -0.067  -5.1779   3.5550  -0.7335
 1NK  C33  C  CR66   0   0.241  -3.7711   3.4923  -0.6297
 1NK  C34  C  CR16   0  -0.410  -3.1237   2.2477  -0.4846
 1NK  C35  C  CR16   0  -0.429  -3.0429   4.7081  -0.6654
 1NK  C36  C  CR16   0  -0.072  -3.7361   5.8738  -0.7957
 1NK  N37  N  N      0  -0.471  -5.0766   5.9574  -0.9135
 1NK  C38  C  CR6    0   0.415  -5.7830   4.8485  -0.8902
 1NK  N39  N  NH2    0  -0.831  -7.1336   4.9722  -0.9760
 1NK  O40  O  O2     0  -0.471  -4.0453  -4.7988  -0.3654
 1NK  C41  C  CH3    0  -0.420  -5.2431  -4.1037  -0.6816
 1NK  H1   H  HCH3   0   0.221   8.1739  -1.5242  -1.6918
 1NK  H2   H  HCH3   0   0.216   6.4379  -1.2943  -1.5943
 1NK  H3   H  HCH3   0   0.234   7.4462  -0.0627  -2.3561
 1NK  H4   H  HCH3   0   0.227   8.4394  -1.8816   0.7353
 1NK  H5   H  HCH3   0   0.223   7.7223  -0.7737   1.9053
 1NK  H6   H  HCH3   0   0.226   6.6905  -1.7894   0.8951
 1NK  H7   H  HCH3   0   0.230   9.0529   1.3254  -0.9622
 1NK  H8   H  HCH3   0   0.224   9.0919   1.1509   0.7946
 1NK  H9   H  HCH3   0   0.231   9.7548  -0.1130  -0.2371
 1NK  H10  H  HCH1   0   0.256   6.6394   1.2015   1.2207
 1NK  H11  H  HCH2   0   0.216   5.6933   2.8579  -0.1020
 1NK  H12  H  HCH2   0   0.209   7.3842   2.7054  -0.5548
 1NK  H13  H  HOH1   0   0.460   5.7745   2.7899  -2.3406
 1NK  H14  H  HNH1   0   0.397   4.7444   0.1705  -0.7719
 1NK  H15  H  H      0   0.253   3.6573  -1.6607  -0.8944
 1NK  H16  H  H      0   0.252   1.4835  -2.7007  -1.2145
 1NK  H17  H  H      0   0.245   2.2261   0.1145   2.7345
 1NK  H19  H  HCR6   0   0.270   0.2911  -4.5153   0.6458
 1NK  H20  H  HCR6   0   0.278  -1.7496  -5.8467   0.2260
 1NK  H21  H  HNH1   0   0.418  -3.9877  -0.9538  -0.2249
 1NK  H22  H  HCR6   0   0.270  -5.8566   0.2420  -0.4698
 1NK  H23  H  HCR6   0   0.254  -6.9892   2.3493  -0.7171
 1NK  H24  H  HCR6   0   0.278  -2.0481   2.2337  -0.4128
 1NK  H25  H  HCR6   0   0.252  -1.9641   4.7071  -0.5882
 1NK  H26  H  HCR6   0   0.252  -3.2083   6.8212  -0.8178
 1NK  H27  H  HNH2   0   0.398  -7.6840   4.2024  -1.3144
 1NK  H28  H  HNH2   0   0.388  -7.4731   5.8754  -1.2635
 1NK  H29  H  HCH3   0   0.231  -5.1592  -3.5610  -1.6242
 1NK  H30  H  HCH3   0   0.250  -6.0136  -4.8644  -0.7745
 1NK  H31  H  HCH3   0   0.230  -5.5250  -3.4009   0.1041

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
 1NK  O7   C6   single    1.410  0.020  1.410
 1NK  C6   C5   single    1.523  0.020  1.523
 1NK  C3   C2   single    1.532  0.020  1.532
 1NK  O19  C17  deloc     1.244  0.020  1.244
 1NK  C1   C2   single    1.530  0.020  1.530
 1NK  C5   C2   single    1.552  0.020  1.552
 1NK  C5   N8   single    1.450  0.020  1.450
 1NK  C2   C4   single    1.530  0.020  1.530
 1NK  C22  C21  aromatic  1.376  0.020  1.376
 1NK  C22  C23  aromatic  1.397  0.020  1.397
 1NK  N8   C9   single    1.344  0.020  1.344
 1NK  C21  C20  aromatic  1.399  0.020  1.399
 1NK  C17  C15  single    1.530  0.020  1.530
 1NK  C17  O18  deloc     1.246  0.020  1.246
 1NK  O40  C23  single    1.333  0.020  1.333
 1NK  O40  C41  single    1.420  0.020  1.420
 1NK  C23  N24  aromatic  1.312  0.020  1.312
 1NK  C16  C15  aromatic  1.389  0.020  1.389
 1NK  C16  C11  aromatic  1.390  0.020  1.390
 1NK  C15  C14  aromatic  1.403  0.020  1.403
 1NK  C9   C11  single    1.495  0.020  1.495
 1NK  C9   O10  double    1.225  0.020  1.225
 1NK  C14  C20  single    1.483  0.020  1.483
 1NK  C14  C13  aromatic  1.393  0.020  1.393
 1NK  C20  C25  aromatic  1.386  0.020  1.386
 1NK  C11  C12  aromatic  1.391  0.020  1.391
 1NK  C13  C12  aromatic  1.384  0.020  1.384
 1NK  N24  C25  aromatic  1.332  0.020  1.332
 1NK  C25  C26  single    1.500  0.020  1.500
 1NK  C26  N28  single    1.357  0.020  1.357
 1NK  C26  O27  double    1.215  0.020  1.215
 1NK  N28  C29  single    1.388  0.020  1.388
 1NK  C30  C29  aromatic  1.417  0.020  1.417
 1NK  C30  C31  aromatic  1.365  0.020  1.365
 1NK  C29  C34  aromatic  1.378  0.020  1.378
 1NK  C31  C32  aromatic  1.409  0.020  1.409
 1NK  C34  C33  aromatic  1.410  0.020  1.410
 1NK  C32  C33  aromatic  1.412  0.020  1.412
 1NK  C32  C38  aromatic  1.437  0.020  1.437
 1NK  C33  C35  aromatic  1.418  0.020  1.418
 1NK  N39  C38  single    1.359  0.020  1.359
 1NK  C38  N37  aromatic  1.315  0.020  1.315
 1NK  C35  C36  aromatic  1.362  0.020  1.362
 1NK  N37  C36  aromatic  1.348  0.020  1.348
 1NK  C1   H1   single    0.970  0.020  1.090
 1NK  C1   H2   single    0.970  0.020  1.090
 1NK  C1   H3   single    0.970  0.020  1.090
 1NK  C3   H4   single    0.970  0.020  1.090
 1NK  C3   H5   single    0.970  0.020  1.090
 1NK  C3   H6   single    0.970  0.020  1.090
 1NK  C4   H7   single    0.970  0.020  1.090
 1NK  C4   H8   single    0.970  0.020  1.090
 1NK  C4   H9   single    0.970  0.020  1.090
 1NK  C5   H10  single    0.970  0.020  1.090
 1NK  C6   H11  single    0.970  0.020  1.090
 1NK  C6   H12  single    0.970  0.020  1.090
 1NK  O7   H13  single    0.850  0.020  0.980
 1NK  N8   H14  single    0.860  0.020  1.020
 1NK  C12  H15  single    0.930  0.020  1.080
 1NK  C13  H16  single    0.930  0.020  1.080
 1NK  C16  H17  single    0.930  0.020  1.080
 1NK  C21  H19  single    0.930  0.020  1.080
 1NK  C22  H20  single    0.930  0.020  1.080
 1NK  N28  H21  single    0.860  0.020  1.020
 1NK  C30  H22  single    0.930  0.020  1.080
 1NK  C31  H23  single    0.930  0.020  1.080
 1NK  C34  H24  single    0.930  0.020  1.080
 1NK  C35  H25  single    0.930  0.020  1.080
 1NK  C36  H26  single    0.930  0.020  1.080
 1NK  N39  H27  single    0.890  0.020  1.040
 1NK  N39  H28  single    0.890  0.020  1.040
 1NK  C41  H29  single    0.970  0.020  1.090
 1NK  C41  H30  single    0.970  0.020  1.090
 1NK  C41  H31  single    0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 1NK  H3   C1   H2   108.04  3.000
 1NK  H3   C1   H1   107.86  3.000
 1NK  H2   C1   H1   106.80  3.000
 1NK  H3   C1   C2   112.46  3.000
 1NK  H2   C1   C2   111.72  3.000
 1NK  H1   C1   C2   109.73  3.000
 1NK  C5   C2   C4   109.48  3.000
 1NK  C4   C2   C3   108.28  3.000
 1NK  C5   C2   C3   107.90  3.000
 1NK  C4   C2   C1   109.46  3.000
 1NK  C5   C2   C1   113.19  3.000
 1NK  C3   C2   C1   108.40  3.000
 1NK  H6   C3   H5   107.95  3.000
 1NK  H6   C3   H4   107.36  3.000
 1NK  H5   C3   H4   107.74  3.000
 1NK  H6   C3   C2   111.88  3.000
 1NK  H5   C3   C2   111.60  3.000
 1NK  H4   C3   C2   110.14  3.000
 1NK  H9   C4   H8   107.43  3.000
 1NK  H9   C4   H7   107.22  3.000
 1NK  H8   C4   H7   107.92  3.000
 1NK  H9   C4   C2   110.10  3.000
 1NK  H8   C4   C2   111.47  3.000
 1NK  H7   C4   C2   112.48  3.000
 1NK  H10  C5   N8   106.92  3.000
 1NK  H10  C5   C6   105.22  3.000
 1NK  N8   C5   C6   108.66  3.000
 1NK  H10  C5   C2   106.27  3.000
 1NK  N8   C5   C2   111.67  3.000
 1NK  C6   C5   C2   117.38  3.000
 1NK  H12  C6   H11  106.54  3.000
 1NK  H12  C6   O7   111.84  3.000
 1NK  H11  C6   O7   110.95  3.000
 1NK  H12  C6   C5   109.72  3.000
 1NK  H11  C6   C5   107.17  3.000
 1NK  O7   C6   C5   110.45  3.000
 1NK  H13  O7   C6   108.22  3.000
 1NK  H14  N8   C9   118.43  3.000
 1NK  H14  N8   C5   116.32  3.000
 1NK  C9   N8   C5   124.65  3.000
 1NK  C11  C9   O10  120.91  3.000
 1NK  O10  C9   N8   123.50  3.000
 1NK  C11  C9   N8   115.58  3.000
 1NK  C16  C11  C12  118.60  3.000
 1NK  C12  C11  C9   122.89  3.000
 1NK  C16  C11  C9   118.47  3.000
 1NK  H15  C12  C13  118.68  3.000
 1NK  H15  C12  C11  121.60  3.000
 1NK  C13  C12  C11  119.69  3.000
 1NK  H16  C13  C14  119.32  3.000
 1NK  H16  C13  C12  119.09  3.000
 1NK  C14  C13  C12  121.59  3.000
 1NK  C20  C14  C15  124.21  3.000
 1NK  C20  C14  C13  116.46  3.000
 1NK  C15  C14  C13  119.23  3.000
 1NK  C17  C15  C16  118.04  3.000
 1NK  C16  C15  C14  118.34  3.000
 1NK  C17  C15  C14  123.61  3.000
 1NK  H17  C16  C15  118.24  3.000
 1NK  H17  C16  C11  119.24  3.000
 1NK  C15  C16  C11  122.52  3.000
 1NK  O19  C17  O18  126.63  3.000
 1NK  O18  C17  C15  116.15  3.000
 1NK  O19  C17  C15  117.22  3.000
 1NK  C25  C20  C21  115.97  3.000
 1NK  C25  C20  C14  125.75  3.000
 1NK  C21  C20  C14  118.27  3.000
 1NK  H19  C21  C22  119.38  3.000
 1NK  H19  C21  C20  119.32  3.000
 1NK  C22  C21  C20  121.29  3.000
 1NK  H20  C22  C23  121.01  3.000
 1NK  H20  C22  C21  121.53  3.000
 1NK  C23  C22  C21  117.46  3.000
 1NK  O40  C23  N24  120.01  3.000
 1NK  N24  C23  C22  122.02  3.000
 1NK  O40  C23  C22  117.97  3.000
 1NK  C25  N24  C23  120.12  3.000
 1NK  C26  C25  N24  115.20  3.000
 1NK  C26  C25  C20  121.70  3.000
 1NK  N24  C25  C20  123.10  3.000
 1NK  N28  C26  O27  124.87  3.000
 1NK  O27  C26  C25  122.39  3.000
 1NK  N28  C26  C25  112.74  3.000
 1NK  H21  N28  C29  116.65  3.000
 1NK  H21  N28  C26  114.00  3.000
 1NK  C29  N28  C26  129.24  3.000
 1NK  C34  C29  C30  119.28  3.000
 1NK  C34  C29  N28  124.96  3.000
 1NK  C30  C29  N28  115.75  3.000
 1NK  H22  C30  C31  119.49  3.000
 1NK  H22  C30  C29  119.58  3.000
 1NK  C31  C30  C29  120.93  3.000
 1NK  H23  C31  C32  121.17  3.000
 1NK  H23  C31  C30  117.94  3.000
 1NK  C32  C31  C30  120.89  3.000
 1NK  C38  C32  C33  117.88  3.000
 1NK  C38  C32  C31  123.75  3.000
 1NK  C33  C32  C31  118.37  3.000
 1NK  C35  C33  C34  121.58  3.000
 1NK  C35  C33  C32  118.15  3.000
 1NK  C34  C33  C32  120.27  3.000
 1NK  H24  C34  C33  118.44  3.000
 1NK  H24  C34  C29  121.30  3.000
 1NK  C33  C34  C29  120.25  3.000
 1NK  H25  C35  C36  121.00  3.000
 1NK  H25  C35  C33  120.65  3.000
 1NK  C36  C35  C33  118.35  3.000
 1NK  H26  C36  N37  115.33  3.000
 1NK  H26  C36  C35  120.11  3.000
 1NK  N37  C36  C35  124.56  3.000
 1NK  C38  N37  C36  118.70  3.000
 1NK  N39  C38  N37  117.13  3.000
 1NK  N37  C38  C32  122.34  3.000
 1NK  N39  C38  C32  120.50  3.000
 1NK  H28  N39  H27  113.98  3.000
 1NK  H28  N39  C38  115.77  3.000
 1NK  H27  N39  C38  119.73  3.000
 1NK  C41  O40  C23  118.07  3.000
 1NK  H31  C41  H30  109.23  3.000
 1NK  H31  C41  H29  108.76  3.000
 1NK  H30  C41  H29  109.20  3.000
 1NK  H31  C41  O40  111.88  3.000
 1NK  H30  C41  O40  105.93  3.000
 1NK  H29  C41  O40  111.77  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
 1NK  CONST_01  C14  C15  C16  C11     0.00   0.0  0
 1NK  CONST_02  C14  C13  C12  C11     0.00   0.0  0
 1NK  CONST_03  C15  C16  C11  C12     0.00   0.0  0
 1NK  CONST_04  C15  C14  C13  C12     0.00   0.0  0
 1NK  CONST_05  C20  C14  C13  C12   180.00   0.0  0
 1NK  CONST_06  C16  C15  C14  C13     0.00   0.0  0
 1NK  CONST_09  C16  C11  C12  C13     0.00   0.0  0
 1NK  CONST_10  C22  C21  C20  C14   180.00   0.0  0
 1NK  CONST_11  N24  C25  C20  C14   180.00   0.0  0
 1NK  CONST_14  C20  C14  C15  C16   180.00   0.0  0
 1NK  CONST_15  C23  C22  C21  C20     0.00   0.0  0
 1NK  CONST_16  C23  N24  C25  C20     0.00   0.0  0
 1NK  CONST_17  N24  C23  C22  C21     0.00   0.0  0
 1NK  CONST_18  N24  C25  C20  C21     0.00   0.0  0
 1NK  CONST_19  C25  C20  C21  C22     0.00   0.0  0
 1NK  CONST_20  C25  N24  C23  C22     0.00   0.0  0
 1NK  CONST_21  C32  C31  C30  C29     0.00   0.0  0
 1NK  CONST_22  C32  C33  C34  C29     0.00   0.0  0
 1NK  CONST_23  C35  C33  C34  C29   180.00   0.0  0
 1NK  CONST_24  C33  C34  C29  C30     0.00   0.0  0
 1NK  CONST_25  C33  C32  C31  C30     0.00   0.0  0
 1NK  CONST_26  C38  C32  C31  C30   180.00   0.0  0
 1NK  CONST_27  C34  C29  C30  C31     0.00   0.0  0
 1NK  CONST_28  C34  C33  C32  C31     0.00   0.0  0
 1NK  CONST_29  C35  C33  C32  C31   180.00   0.0  0
 1NK  CONST_30  N37  C38  C32  C31   180.00   0.0  0
 1NK  CONST_31  C36  C35  C33  C32     0.00   0.0  0
 1NK  CONST_32  C36  N37  C38  C32     0.00   0.0  0
 1NK  CONST_33  N37  C38  C32  C33     0.00   0.0  0
 1NK  CONST_34  N37  C36  C35  C33     0.00   0.0  0
 1NK  CONST_35  C38  C32  C33  C34   180.00   0.0  0
 1NK  CONST_36  C36  C35  C33  C34   180.00   0.0  0
 1NK  CONST_37  C38  C32  C33  C35     0.00   0.0  0
 1NK  CONST_38  C38  N37  C36  C35     0.00   0.0  0
 1NK  CONST_39  C15  C16  C11  C9    180.00   0.0  0
 1NK  CONST_40  C13  C12  C11  C9    180.00   0.0  0
 1NK  CONST_41  C17  C15  C16  C11   180.00   0.0  0
 1NK  CONST_42  C17  C15  C14  C13   180.00   0.0  0
 1NK  CONST_43  C26  C25  C20  C14     0.00   0.0  0
 1NK  CONST_44  C20  C14  C15  C17     0.00   0.0  0
 1NK  CONST_45  O40  C23  C22  C21   180.00   0.0  0
 1NK  CONST_46  C26  C25  C20  C21   180.00   0.0  0
 1NK  CONST_47  C26  C25  N24  C23   180.00   0.0  0
 1NK  CONST_48  O40  C23  N24  C25   180.00   0.0  0
 1NK  CONST_49  C31  C30  C29  N28   180.00   0.0  0
 1NK  CONST_50  C33  C34  C29  N28   180.00   0.0  0
 1NK  CONST_51  N39  C38  C32  C31     0.00   0.0  0
 1NK  CONST_52  N39  C38  C32  C33   180.00   0.0  0
 1NK  CONST_53  N39  C38  N37  C36   180.00   0.0  0
 1NK  CONST_54  H16  C13  C12  C11   180.00   0.0  0
 1NK  CONST_55  H17  C16  C11  C12   180.00   0.0  0
 1NK  CONST_56  H19  C21  C20  C14     0.00   0.0  0
 1NK  CONST_57  H15  C12  C13  C14   180.00   0.0  0
 1NK  CONST_58  H20  C22  C21  C20   180.00   0.0  0
 1NK  CONST_59  H23  C31  C30  C29   180.00   0.0  0
 1NK  CONST_60  H24  C34  C29  C30   180.00   0.0  0
 1NK  CONST_61  H22  C30  C31  C32   180.00   0.0  0
 1NK  CONST_62  H25  C35  C33  C32   180.00   0.0  0
 1NK  CONST_63  H26  C36  C35  C33   180.00   0.0  0
 1NK  CONST_64  C29  N28  C26  C25   180.00   0.0  0
 1NK  CONST_65  C30  C29  N28  C26   180.00   0.0  0
 1NK  CONST_66  C34  C29  N28  C26     0.00   0.0  0
 1NK  CONST_67  H21  N28  C29  C30     0.00   0.0  0
 1NK  CONST_69  H28  N39  C38  C32   180.00   0.0  0
 1NK  CONST_70  C11  C9   N8   C5    180.00   0.0  0
 1NK  CONST_71  C29  N28  C26  O27     0.00   0.0  0
 1NK  CONST_72  H14  N8   C9   C11     0.00   0.0  0
 1NK  CONST_73  O10  C9   N8   C5      0.00   0.0  0
 1NK  Var_01    C16  C11  C9   N8   -154.23  30.0  2
 1NK  Var_02    O19  C17  C15  C14     4.92  30.0  3
 1NK  Var_03    N28  C26  C25  C20  -164.37  30.0  2
 1NK  Var_04    H29  C41  O40  C23    62.39  30.0  3
 1NK  Var_05    H4   C3   C2   C1     61.63  30.0  3
 1NK  Var_06    H7   C4   C2   C1     55.25  30.0  3
 1NK  Var_07    H1   C1   C2   C3    -55.91  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
 1NK  chir_01  C5  C6  C2  N8  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
 1NK  plan-1  C9   0.020
 1NK  plan-1  C11  0.020
 1NK  plan-1  C12  0.020
 1NK  plan-1  C13  0.020
 1NK  plan-1  C14  0.020
 1NK  plan-1  C15  0.020
 1NK  plan-1  C16  0.020
 1NK  plan-1  C17  0.020
 1NK  plan-1  C20  0.020
 1NK  plan-1  H15  0.020
 1NK  plan-1  H16  0.020
 1NK  plan-1  H17  0.020
 1NK  plan-2  C15  0.020
 1NK  plan-2  C17  0.020
 1NK  plan-2  O18  0.020
 1NK  plan-2  O19  0.020
 1NK  plan-3  C14  0.020
 1NK  plan-3  C20  0.020
 1NK  plan-3  C21  0.020
 1NK  plan-3  C22  0.020
 1NK  plan-3  C23  0.020
 1NK  plan-3  N24  0.020
 1NK  plan-3  C25  0.020
 1NK  plan-3  C26  0.020
 1NK  plan-3  O40  0.020
 1NK  plan-3  H19  0.020
 1NK  plan-3  H20  0.020
 1NK  plan-4  N28  0.020
 1NK  plan-4  C29  0.020
 1NK  plan-4  C30  0.020
 1NK  plan-4  C31  0.020
 1NK  plan-4  C32  0.020
 1NK  plan-4  C33  0.020
 1NK  plan-4  C34  0.020
 1NK  plan-4  C35  0.020
 1NK  plan-4  C36  0.020
 1NK  plan-4  N37  0.020
 1NK  plan-4  C38  0.020
 1NK  plan-4  N39  0.020
 1NK  plan-4  H22  0.020
 1NK  plan-4  H23  0.020
 1NK  plan-4  H24  0.020
 1NK  plan-4  H25  0.020
 1NK  plan-4  H26  0.020
 1NK  plan-5  C5   0.020
 1NK  plan-5  N8   0.020
 1NK  plan-5  C9   0.020
 1NK  plan-5  O10  0.020
 1NK  plan-5  C11  0.020
 1NK  plan-5  H14  0.020
 1NK  plan-6  C25  0.020
 1NK  plan-6  C26  0.020
 1NK  plan-6  O27  0.020
 1NK  plan-6  N28  0.020
 1NK  plan-6  C29  0.020
 1NK  plan-6  H21  0.020
 1NK  plan-7  C38  0.020
 1NK  plan-7  N39  0.020
 1NK  plan-7  H27  0.020
 1NK  plan-7  H28  0.020

