# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 29 23:41:36 2021
#   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  72  41  .  2021-08-03  2022-11-17
;
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  -0.652  15.6830  43.7931  23.0538
 1NK  C2   C  CT    0  -0.091  14.6230  42.6880  23.0237
 1NK  C3   C  CH3   0  -0.662  15.0801  41.5677  22.0881
 1NK  C4   C  CH3   0  -0.641  14.4728  42.1336  24.4425
 1NK  C5   C  CH1   0  -0.085  13.2645  43.2879  22.5818
 1NK  C6   C  CH2   0  -0.148  13.2652  43.8948  21.1847
 1NK  O7   O  OH1   0  -0.668  12.0297  44.5442  20.9904
 1NK  N8   N  NH1   0  -0.648  12.1950  42.3112  22.6616
 1NK  C9   C  C     0   0.539  11.1629  42.3841  23.5164
 1NK  O10  O  O     0  -0.485  11.0160  43.2809  24.3351
 1NK  C11  C  CR6   0  -0.021  10.1608  41.2753  23.4248
 1NK  C12  C  CR16  0  -0.252   8.8575  41.5266  23.8339
 1NK  C13  C  CR16  0  -0.283   7.9024  40.5265  23.7728
 1NK  C14  C  CR6   0   0.080   8.2187  39.2479  23.3263
 1NK  C15  C  CR6   0  -0.041   9.5362  38.9860  22.9331
 1NK  C16  C  CR16  0  -0.311  10.4897  39.9961  22.9905
 1NK  C17  C  C     0   0.488   9.9206  37.6317  22.4567
 1NK  O18  O  OH1   0  -0.590  11.2218  37.4043  22.5716
 1NK  O19  O  O     0  -0.430   9.1455  36.8267  22.0036
 1NK  C20  C  CR6   0   0.027   7.1073  38.2678  23.2554
 1NK  C21  C  CR16  0  -0.149   6.1026  38.4991  22.3046
 1NK  C22  C  CR16  0  -0.384   5.0127  37.6717  22.2070
 1NK  C23  C  CR6   0   0.542   4.9379  36.5928  23.0977
 1NK  N24  N  N     0  -0.527   5.8622  36.3714  23.9982
 1NK  C25  C  CR6   0   0.130   6.9235  37.1753  24.0871
 1NK  C26  C  C     0   0.517   7.9146  36.8067  25.1539
 1NK  O27  O  O     0  -0.445   8.9310  37.4483  25.3429
 1NK  N28  N  NH1   0  -0.763   7.5516  35.7065  25.8528
 1NK  C29  C  CR6   0   0.410   8.2238  35.0585  26.8823
 1NK  C30  C  CR16  0  -0.351   7.5201  33.9989  27.5054
 1NK  C31  C  CR16  0  -0.281   8.0861  33.2833  28.5211
 1NK  C32  C  CR66  0  -0.065   9.3853  33.5804  28.9788
 1NK  C33  C  CR66  0   0.240  10.0954  34.6265  28.3500
 1NK  C34  C  CR16  0  -0.406   9.4988  35.3637  27.3060
 1NK  C35  C  CR16  0  -0.428  11.4156  34.8983  28.7884
 1NK  C36  C  CR16  0  -0.072  11.9318  34.1384  29.7945
 1NK  N37  N  N     0  -0.470  11.2674  33.1482  30.4231
 1NK  C38  C  CR6   0   0.417  10.0392  32.8702  30.0435
 1NK  N39  N  NH2   0  -0.831   9.4142  31.8411  30.6726
 1NK  O40  O  O2    0  -0.466   3.8859  35.7851  23.0060
 1NK  C41  C  CH3   0  -0.423   3.7904  34.7001  23.9203
 1NK  H1   H  HCH3  0   0.228  15.3471  44.6482  23.6452
 1NK  H2   H  HCH3  0   0.234  16.6025  43.4199  23.5075
 1NK  H3   H  HCH3  0   0.228  15.9415  44.1570  22.0591
 1NK  H4   H  HCH3  0   0.222  14.3526  40.7548  22.0317
 1NK  H5   H  HCH3  0   0.230  15.2609  41.9264  21.0731
 1NK  H6   H  HCH3  0   0.237  16.0157  41.1339  22.4469
 1NK  H7   H  HCH3  0   0.225  14.1253  42.9054  25.1330
 1NK  H8   H  HCH3  0   0.227  13.7682  41.3022  24.4865
 1NK  H9   H  HCH3  0   0.231  15.4335  41.7682  24.8094
 1NK  H10  H  HCH1  0   0.256  13.0210  44.0820  23.2917
 1NK  H11  H  HCH2  0   0.199  13.4221  43.1057  20.4366
 1NK  H12  H  HCH2  0   0.214  14.1010  44.5951  21.0894
 1NK  H13  H  HOH1  0   0.456  12.0207  44.9048  20.0994
 1NK  H14  H  HNH1  0   0.401  12.1593  41.6189  21.9304
 1NK  H15  H  HCR6  0   0.270   8.5797  42.5082  24.1933
 1NK  H16  H  HCR6  0   0.267   6.8897  40.7411  24.0890
 1NK  H17  H  HCR6  0   0.263  11.5081  39.7700  22.7043
 1NK  H18  H  HOH1  0   0.489  11.4369  36.5292  22.2156
 1NK  H19  H  HCR6  0   0.280   6.1946  39.3414  21.6312
 1NK  H20  H  HCR6  0   0.286   4.2369  37.8419  21.4733
 1NK  H21  H  HNH1  0   0.421   6.6572  35.3194  25.5761
 1NK  H22  H  HCR6  0   0.270   6.5193  33.7534  27.1721
 1NK  H23  H  HCR6  0   0.255   7.5081  32.4800  28.9582
 1NK  H24  H  HCR6  0   0.279  10.0698  36.1566  26.8507
 1NK  H25  H  HCR6  0   0.253  11.9995  35.6848  28.3293
 1NK  H26  H  HCR6  0   0.253  12.9422  34.3153  30.1462
 1NK  H27  H  HNH2  0   0.389   9.8526  31.5137  31.5178
 1NK  H28  H  HNH2  0   0.398   8.4101  31.8007  30.6879
 1NK  H29  H  HCH3  0   0.253   2.8826  34.1658  23.6539
 1NK  H30  H  HCH3  0   0.234   4.6439  34.0262  23.8390
 1NK  H31  H  HCH3  0   0.234   3.7128  35.0494  24.9508

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    1.409  0.020  1.409
 1NK  C6   C5   single    1.523  0.020  1.523
 1NK  C3   C2   single    1.530  0.020  1.530
 1NK  O19  C17  double    1.206  0.020  1.206
 1NK  C1   C2   single    1.532  0.020  1.532
 1NK  C5   C2   single    1.549  0.020  1.549
 1NK  C5   N8   single    1.451  0.020  1.451
 1NK  C2   C4   single    1.531  0.020  1.531
 1NK  C22  C21  aromatic  1.372  0.020  1.372
 1NK  C22  C23  aromatic  1.401  0.020  1.401
 1NK  N8   C9   single    1.342  0.020  1.342
 1NK  C21  C20  aromatic  1.403  0.020  1.403
 1NK  C17  C15  single    1.486  0.020  1.486
 1NK  C17  O18  single    1.326  0.020  1.326
 1NK  O40  C23  single    1.329  0.020  1.329
 1NK  O40  C41  single    1.422  0.020  1.422
 1NK  C23  N24  aromatic  1.309  0.020  1.309
 1NK  C16  C15  aromatic  1.390  0.020  1.390
 1NK  C16  C11  aromatic  1.390  0.020  1.390
 1NK  C15  C14  aromatic  1.400  0.020  1.400
 1NK  C9   C11  single    1.497  0.020  1.497
 1NK  C9   O10  double    1.223  0.020  1.223
 1NK  C14  C20  single    1.483  0.020  1.483
 1NK  C14  C13  aromatic  1.391  0.020  1.391
 1NK  C20  C25  aromatic  1.385  0.020  1.385
 1NK  C11  C12  aromatic  1.389  0.020  1.389
 1NK  C13  C12  aromatic  1.384  0.020  1.384
 1NK  N24  C25  aromatic  1.334  0.020  1.334
 1NK  C25  C26  single    1.502  0.020  1.502
 1NK  C26  N28  single    1.353  0.020  1.353
 1NK  C26  O27  double    1.217  0.020  1.217
 1NK  N28  C29  single    1.390  0.020  1.390
 1NK  C30  C29  aromatic  1.416  0.020  1.416
 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  1.417  0.020  1.417
 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  O18  H18  single    0.850  0.020  0.980
 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   107.08  3.000
 1NK  H3   C1   H1   107.78  3.000
 1NK  H2   C1   H1   107.56  3.000
 1NK  H3   C1   C2   112.77  3.000
 1NK  H2   C1   C2   110.16  3.000
 1NK  H1   C1   C2   111.26  3.000
 1NK  C5   C2   C4   108.58  3.000
 1NK  C4   C2   C3   109.33  3.000
 1NK  C5   C2   C3   111.79  3.000
 1NK  C4   C2   C1   108.13  3.000
 1NK  C5   C2   C1   109.45  3.000
 1NK  C3   C2   C1   109.49  3.000
 1NK  H6   C3   H5   107.11  3.000
 1NK  H6   C3   H4   106.97  3.000
 1NK  H5   C3   H4   107.87  3.000
 1NK  H6   C3   C2   110.25  3.000
 1NK  H5   C3   C2   112.19  3.000
 1NK  H4   C3   C2   112.18  3.000
 1NK  H9   C4   H8   107.45  3.000
 1NK  H9   C4   H7   107.70  3.000
 1NK  H8   C4   H7   107.92  3.000
 1NK  H9   C4   C2   110.27  3.000
 1NK  H8   C4   C2   112.14  3.000
 1NK  H7   C4   C2   111.18  3.000
 1NK  H10  C5   N8   106.81  3.000
 1NK  H10  C5   C6   107.85  3.000
 1NK  N8   C5   C6   108.60  3.000
 1NK  H10  C5   C2   106.95  3.000
 1NK  N8   C5   C2   111.72  3.000
 1NK  C6   C5   C2   114.55  3.000
 1NK  H12  C6   H11  106.93  3.000
 1NK  H12  C6   O7   111.26  3.000
 1NK  H11  C6   O7   111.24  3.000
 1NK  H12  C6   C5   109.58  3.000
 1NK  H11  C6   C5   109.79  3.000
 1NK  O7   C6   C5   108.04  3.000
 1NK  H13  O7   C6   107.99  3.000
 1NK  H14  N8   C9   118.18  3.000
 1NK  H14  N8   C5   116.67  3.000
 1NK  C9   N8   C5   124.44  3.000
 1NK  C11  C9   O10  120.23  3.000
 1NK  O10  C9   N8   123.95  3.000
 1NK  C11  C9   N8   115.82  3.000
 1NK  C16  C11  C12  118.71  3.000
 1NK  C12  C11  C9   118.43  3.000
 1NK  C16  C11  C9   122.83  3.000
 1NK  H15  C12  C13  119.55  3.000
 1NK  H15  C12  C11  120.20  3.000
 1NK  C13  C12  C11  120.25  3.000
 1NK  H16  C13  C14  119.26  3.000
 1NK  H16  C13  C12  119.31  3.000
 1NK  C14  C13  C12  121.43  3.000
 1NK  C20  C14  C15  124.62  3.000
 1NK  C20  C14  C13  116.89  3.000
 1NK  C15  C14  C13  118.45  3.000
 1NK  C17  C15  C16  119.87  3.000
 1NK  C16  C15  C14  119.87  3.000
 1NK  C17  C15  C14  120.27  3.000
 1NK  H17  C16  C15  118.87  3.000
 1NK  H17  C16  C11  119.84  3.000
 1NK  C15  C16  C11  121.28  3.000
 1NK  O19  C17  O18  123.29  3.000
 1NK  O18  C17  C15  112.47  3.000
 1NK  O19  C17  C15  124.23  3.000
 1NK  H18  O18  C17  109.93  3.000
 1NK  C25  C20  C21  116.23  3.000
 1NK  C25  C20  C14  126.28  3.000
 1NK  C21  C20  C14  117.39  3.000
 1NK  H19  C21  C22  119.51  3.000
 1NK  H19  C21  C20  119.30  3.000
 1NK  C22  C21  C20  121.19  3.000
 1NK  H20  C22  C23  120.95  3.000
 1NK  H20  C22  C21  121.56  3.000
 1NK  C23  C22  C21  117.49  3.000
 1NK  O40  C23  N24  120.22  3.000
 1NK  N24  C23  C22  121.99  3.000
 1NK  O40  C23  C22  117.79  3.000
 1NK  C25  N24  C23  120.35  3.000
 1NK  C26  C25  N24  115.10  3.000
 1NK  C26  C25  C20  122.17  3.000
 1NK  N24  C25  C20  122.74  3.000
 1NK  N28  C26  O27  124.93  3.000
 1NK  O27  C26  C25  122.15  3.000
 1NK  N28  C26  C25  112.92  3.000
 1NK  H21  N28  C29  116.82  3.000
 1NK  H21  N28  C26  113.97  3.000
 1NK  C29  N28  C26  129.20  3.000
 1NK  C34  C29  C30  119.35  3.000
 1NK  C34  C29  N28  124.90  3.000
 1NK  C30  C29  N28  115.74  3.000
 1NK  H22  C30  C31  119.55  3.000
 1NK  H22  C30  C29  119.56  3.000
 1NK  C31  C30  C29  120.89  3.000
 1NK  H23  C31  C32  121.19  3.000
 1NK  H23  C31  C30  117.92  3.000
 1NK  C32  C31  C30  120.89  3.000
 1NK  C38  C32  C33  117.85  3.000
 1NK  C38  C32  C31  123.78  3.000
 1NK  C33  C32  C31  118.37  3.000
 1NK  C35  C33  C34  121.51  3.000
 1NK  C35  C33  C32  118.21  3.000
 1NK  C34  C33  C32  120.27  3.000
 1NK  H24  C34  C33  118.23  3.000
 1NK  H24  C34  C29  121.55  3.000
 1NK  C33  C34  C29  120.22  3.000
 1NK  H25  C35  C36  120.96  3.000
 1NK  H25  C35  C33  120.73  3.000
 1NK  C36  C35  C33  118.31  3.000
 1NK  H26  C36  N37  115.33  3.000
 1NK  H26  C36  C35  120.10  3.000
 1NK  N37  C36  C35  124.57  3.000
 1NK  C38  N37  C36  118.74  3.000
 1NK  N39  C38  N37  117.13  3.000
 1NK  N37  C38  C32  122.30  3.000
 1NK  N39  C38  C32  120.53  3.000
 1NK  H28  N39  H27  114.15  3.000
 1NK  H28  N39  C38  119.82  3.000
 1NK  H27  N39  C38  115.77  3.000
 1NK  C41  O40  C23  118.19  3.000
 1NK  H31  C41  H30  108.90  3.000
 1NK  H31  C41  H29  109.25  3.000
 1NK  H30  C41  H29  109.37  3.000
 1NK  H31  C41  O40  111.58  3.000
 1NK  H30  C41  O40  111.78  3.000
 1NK  H29  C41  O40  105.89  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_68  H27  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  H18  O18  C17  C15   180.00   0.0  0
 1NK  CONST_74  O10  C9   N8   C5      0.00   0.0  0
 1NK  Var_01    C16  C11  C9   N8     28.16  30.0  2
 1NK  Var_02    O19  C17  C15  C14    22.84  30.0  2
 1NK  Var_03    N28  C26  C25  C20  -179.82  30.0  2
 1NK  Var_04    H29  C41  O40  C23  -178.64  30.0  3
 1NK  Var_05    H4   C3   C2   C1   -179.85  30.0  3
 1NK  Var_06    H7   C4   C2   C1     62.12  30.0  3
 1NK  Var_07    H1   C1   C2   C3    175.03  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-2  H18  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

