# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 21:37:53 2022
#   Inital geometry file: a 180 line input string
#   Ligand name: N,N'-acridine-3,6-diylbis[3-(4-methylpiperidin-1-yl)propanamide]
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1CCN(CC1)CCC(=O)Nc2ccc3cc4ccc(NC(=O)CCN5CCC(C)CC5)cc4nc3c2
#
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
 NCK  NCK  N,N'-acridine-3,6-diylbis[3-(4-methylpiperidin-1-yl)propanamide]  ligand  79  38  .  2022-03-23  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NCK
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
 NCK  O39   O  O     0  -0.465   -6.3293  -2.1488  -0.3217
 NCK  C9    C  C     0   0.565   -5.8826  -1.0200  -0.2349
 NCK  C10   C  CH2   0  -0.610   -6.7613   0.2072  -0.3120
 NCK  C13   C  CH2   0  -0.252   -8.1244  -0.0088   0.3375
 NCK  N16   N  NT    0  -0.423   -8.9553   1.1768   0.2483
 NCK  C18   C  CH2   0  -0.280  -10.0058   1.1703   1.2521
 NCK  C27   C  CH2   0  -0.416  -10.7905   2.4730   1.2371
 NCK  C30   C  CH1   0  -0.237  -11.3910   2.7477  -0.1380
 NCK  C20   C  CH3   0  -0.653  -12.1196   4.0824  -0.1913
 NCK  C33   C  CH2   0  -0.415  -10.2851   2.6636  -1.1849
 NCK  C36   C  CH2   0  -0.287   -9.5171   1.3555  -1.0803
 NCK  N7    N  NH1   0  -0.753   -4.5588  -0.7326  -0.0872
 NCK  C6    C  CR6   0   0.397   -3.4499  -1.5751  -0.0625
 NCK  C40   C  CR16  0  -0.315   -3.5532  -2.9997  -0.1012
 NCK  C42   C  CR16  0  -0.300   -2.4256  -3.7595  -0.0744
 NCK  C4    C  CR16  0  -0.439   -2.2139  -0.9824   0.0075
 NCK  C3    C  CR66  0   0.221   -1.0258  -1.7519   0.0353
 NCK  N1    N  N     0  -0.497    0.1477  -1.1196   0.0958
 NCK  C44   C  CR66  0   0.085   -1.1345  -3.1757  -0.0085
 NCK  C45   C  CR16  0  -0.241    0.0387  -3.9199   0.0137
 NCK  C2    C  CR66  0   0.081    1.2626  -3.2702   0.0727
 NCK  C87   C  CR66  0   0.230    1.2681  -1.8405   0.1128
 NCK  C47   C  CR16  0  -0.294    2.5064  -3.9578   0.0917
 NCK  C49   C  CR16  0  -0.349    3.6745  -3.2733   0.1432
 NCK  C51   C  CR6   0   0.389    3.6896  -1.8423   0.1826
 NCK  C85   C  CR16  0  -0.410    2.5086  -1.1473   0.1697
 NCK  N52   N  NH1   0  -0.755    4.9558  -1.2709   0.2266
 NCK  C54   C  C     0   0.569    5.3079   0.0456   0.2886
 NCK  O84   O  O     0  -0.459    4.5005   0.9546   0.3036
 NCK  C55   C  CH2   0  -0.616    6.8026   0.2648   0.3551
 NCK  C58   C  CH2   0  -0.247    7.1980   1.7118   0.0962
 NCK  N61   N  NT    0  -0.423    8.6295   1.9110   0.2205
 NCK  C63   C  CH2   0  -0.287    9.3596   1.4104  -0.9324
 NCK  C66   C  CH2   0  -0.414   10.8616   1.5302  -0.7314
 NCK  C69   C  CH1   0  -0.236   11.2757   2.9681  -0.4370
 NCK  C77   C  CH3   0  -0.653   12.7676   3.0866  -0.1638
 NCK  C72   C  CH2   0  -0.418   10.4371   3.4949   0.7233
 NCK  C75   C  CH2   0  -0.281    8.9512   3.3075   0.4638
 NCK  H10   H  HCH2  0   0.262   -6.2763   1.0706   0.1482
 NCK  H10A  H  HCH2  0   0.283   -6.8711   0.4478  -1.3742
 NCK  H13   H  HCH2  0   0.205   -8.6177  -0.8892  -0.1002
 NCK  H13A  H  HCH2  0   0.240   -7.9676  -0.2345   1.3951
 NCK  H18   H  HCH2  0   0.183  -10.7033   0.3266   1.1011
 NCK  H18A  H  HCH2  0   0.233   -9.5499   1.0278   2.2350
 NCK  H27   H  HCH2  0   0.226  -11.5772   2.4280   1.9951
 NCK  H27A  H  HCH2  0   0.209  -10.1243   3.2960   1.5176
 NCK  H30   H  HCH1  0   0.208  -12.1147   1.9489  -0.3479
 NCK  H20   H  HCH3  0   0.212  -11.4314   4.9110  -0.0069
 NCK  H20A  H  HCH3  0   0.224  -12.5757   4.2447  -1.1699
 NCK  H20B  H  HCH3  0   0.224  -12.9123   4.1367   0.5575
 NCK  H33   H  HCH2  0   0.227  -10.7028   2.7562  -2.1910
 NCK  H33A  H  HCH2  0   0.210   -9.5925   3.5009  -1.0484
 NCK  H36   H  HCH2  0   0.234   -8.7134   1.3493  -1.8199
 NCK  H36A  H  HCH2  0   0.185  -10.1891   0.5174  -1.3412
 NCK  HN7   H  HNH1  0   0.420   -4.3359   0.2490  -0.0159
 NCK  H40   H  HCR6  0   0.288   -4.5174  -3.4760  -0.1512
 NCK  H42   H  HCR6  0   0.266   -2.5089  -4.8389  -0.1033
 NCK  H4    H  HCR6  0   0.269   -2.1196   0.0969   0.0359
 NCK  H45   H  HCR6  0   0.271   -0.0032  -5.0031  -0.0168
 NCK  H47   H  HCR6  0   0.268    2.5117  -5.0402   0.0632
 NCK  H49   H  HCR6  0   0.279    4.6145  -3.8116   0.1557
 NCK  H85   H  HCR6  0   0.279    2.4773  -0.0708   0.1970
 NCK  HN52  H  HNH1  0   0.421    5.7207  -1.9290   0.2200
 NCK  H55   H  HCH2  0   0.284    7.1477  -0.0322   1.3511
 NCK  H55A  H  HCH2  0   0.269    7.2903  -0.4154  -0.3477
 NCK  H58   H  HCH2  0   0.201    6.8231   2.0359  -0.8886
 NCK  H58A  H  HCH2  0   0.237    6.7046   2.3437   0.8367
 NCK  H63   H  HCH2  0   0.234    9.1025   0.3627  -1.1003
 NCK  H63A  H  HCH2  0   0.185    9.0672   1.9540  -1.8498
 NCK  H66   H  HCH2  0   0.209   11.1656   0.8872   0.1019
 NCK  H66A  H  HCH2  0   0.226   11.3765   1.1607  -1.6221
 NCK  H69   H  HCH1  0   0.208   11.0370   3.5737  -1.3210
 NCK  H77   H  HCH3  0   0.224   13.3568   2.7393  -1.0147
 NCK  H77A  H  HCH3  0   0.224   13.0531   4.1206   0.0387
 NCK  H77B  H  HCH3  0   0.212   13.0555   2.4873   0.7034
 NCK  H72   H  HCH2  0   0.209   10.7132   2.9652   1.6419
 NCK  H72A  H  HCH2  0   0.227   10.6432   4.5551   0.8940
 NCK  H75   H  HCH2  0   0.183    8.6484   3.9453  -0.3868
 NCK  H75A  H  HCH2  0   0.233    8.3774   3.6497   1.3287

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
 NCK  C9   O39   double    1.217  0.020  1.217
 NCK  C10  C9    single    1.511  0.020  1.511
 NCK  C9   N7    single    1.363  0.020  1.363
 NCK  C13  C10   single    1.525  0.020  1.525
 NCK  C10  H10   single    0.970  0.020  1.090
 NCK  C10  H10A  single    0.970  0.020  1.090
 NCK  N16  C13   single    1.450  0.020  1.450
 NCK  C13  H13   single    0.970  0.020  1.090
 NCK  C13  H13A  single    0.970  0.020  1.090
 NCK  C36  N16   single    1.454  0.020  1.454
 NCK  N16  C18   single    1.453  0.020  1.453
 NCK  C27  C18   single    1.521  0.020  1.521
 NCK  C18  H18   single    0.970  0.020  1.090
 NCK  C18  H18A  single    0.970  0.020  1.090
 NCK  C30  C27   single    1.525  0.020  1.525
 NCK  C27  H27   single    0.970  0.020  1.090
 NCK  C27  H27A  single    0.970  0.020  1.090
 NCK  C33  C30   single    1.525  0.020  1.525
 NCK  C20  C30   single    1.522  0.020  1.522
 NCK  C30  H30   single    0.970  0.020  1.090
 NCK  C20  H20   single    0.970  0.020  1.090
 NCK  C20  H20A  single    0.970  0.020  1.090
 NCK  C20  H20B  single    0.970  0.020  1.090
 NCK  C33  C36   single    1.520  0.020  1.520
 NCK  C33  H33   single    0.970  0.020  1.090
 NCK  C33  H33A  single    0.970  0.020  1.090
 NCK  C36  H36   single    0.970  0.020  1.090
 NCK  C36  H36A  single    0.970  0.020  1.090
 NCK  N7   C6    single    1.393  0.020  1.393
 NCK  N7   HN7   single    0.860  0.020  1.020
 NCK  C6   C4    aromatic  1.373  0.020  1.373
 NCK  C6   C40   aromatic  1.429  0.020  1.429
 NCK  C40  C42   aromatic  1.360  0.020  1.360
 NCK  C40  H40   single    0.930  0.020  1.080
 NCK  C42  C44   aromatic  1.419  0.020  1.419
 NCK  C42  H42   single    0.930  0.020  1.080
 NCK  C4   C3    aromatic  1.416  0.020  1.416
 NCK  C4   H4    single    0.930  0.020  1.080
 NCK  C3   N1    aromatic  1.334  0.020  1.334
 NCK  C3   C44   aromatic  1.429  0.020  1.429
 NCK  N1   C87   aromatic  1.332  0.020  1.332
 NCK  C44  C45   aromatic  1.389  0.020  1.389
 NCK  C45  C2    aromatic  1.387  0.020  1.387
 NCK  C45  H45   single    0.930  0.020  1.080
 NCK  C87  C2    aromatic  1.430  0.020  1.430
 NCK  C2   C47   aromatic  1.421  0.020  1.421
 NCK  C87  C85   aromatic  1.422  0.020  1.422
 NCK  C47  C49   aromatic  1.355  0.020  1.355
 NCK  C47  H47   single    0.930  0.020  1.080
 NCK  C51  C49   aromatic  1.432  0.020  1.432
 NCK  C49  H49   single    0.930  0.020  1.080
 NCK  C85  C51   aromatic  1.370  0.020  1.370
 NCK  C51  N52   single    1.390  0.020  1.390
 NCK  C85  H85   single    0.930  0.020  1.080
 NCK  C54  N52   single    1.364  0.020  1.364
 NCK  N52  HN52  single    0.860  0.020  1.020
 NCK  O84  C54   double    1.216  0.020  1.216
 NCK  C54  C55   single    1.512  0.020  1.512
 NCK  C58  C55   single    1.522  0.020  1.522
 NCK  C55  H55   single    0.970  0.020  1.090
 NCK  C55  H55A  single    0.970  0.020  1.090
 NCK  C58  N61   single    1.451  0.020  1.451
 NCK  C58  H58   single    0.970  0.020  1.090
 NCK  C58  H58A  single    0.970  0.020  1.090
 NCK  C63  N61   single    1.454  0.020  1.454
 NCK  N61  C75   single    1.454  0.020  1.454
 NCK  C63  C66   single    1.520  0.020  1.520
 NCK  C63  H63   single    0.970  0.020  1.090
 NCK  C63  H63A  single    0.970  0.020  1.090
 NCK  C66  C69   single    1.525  0.020  1.525
 NCK  C66  H66   single    0.970  0.020  1.090
 NCK  C66  H66A  single    0.970  0.020  1.090
 NCK  C69  C77   single    1.521  0.020  1.521
 NCK  C69  C72   single    1.526  0.020  1.526
 NCK  C69  H69   single    0.970  0.020  1.090
 NCK  C77  H77   single    0.970  0.020  1.090
 NCK  C77  H77A  single    0.970  0.020  1.090
 NCK  C77  H77B  single    0.970  0.020  1.090
 NCK  C75  C72   single    1.520  0.020  1.520
 NCK  C72  H72   single    0.970  0.020  1.090
 NCK  C72  H72A  single    0.970  0.020  1.090
 NCK  C75  H75   single    0.970  0.020  1.090
 NCK  C75  H75A  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
 NCK  N7    C9   C10   113.52  3.000
 NCK  N7    C9   O39   124.05  3.000
 NCK  C10   C9   O39   122.42  3.000
 NCK  H10A  C10  H10   106.24  3.000
 NCK  H10A  C10  C13   110.78  3.000
 NCK  H10   C10  C13   109.23  3.000
 NCK  H10A  C10  C9    106.64  3.000
 NCK  H10   C10  C9    111.24  3.000
 NCK  C13   C10  C9    112.51  3.000
 NCK  H13A  C13  H13   106.51  3.000
 NCK  H13A  C13  N16   108.09  3.000
 NCK  H13   C13  N16   111.89  3.000
 NCK  H13A  C13  C10   108.25  3.000
 NCK  H13   C13  C10   110.16  3.000
 NCK  N16   C13  C10   111.71  3.000
 NCK  C36   N16  C18   110.64  3.000
 NCK  C18   N16  C13   111.59  3.000
 NCK  C36   N16  C13   112.22  3.000
 NCK  H18A  C18  H18   106.66  3.000
 NCK  H18A  C18  C27   109.63  3.000
 NCK  H18   C18  C27   109.09  3.000
 NCK  H18A  C18  N16   108.68  3.000
 NCK  H18   C18  N16   111.43  3.000
 NCK  C27   C18  N16   111.24  3.000
 NCK  H27A  C27  H27   106.92  3.000
 NCK  H27A  C27  C30   109.57  3.000
 NCK  H27   C27  C30   110.43  3.000
 NCK  H27A  C27  C18   109.10  3.000
 NCK  H27   C27  C18   109.21  3.000
 NCK  C30   C27  C18   111.48  3.000
 NCK  H30   C30  C33   107.85  3.000
 NCK  H30   C30  C20   108.41  3.000
 NCK  C33   C30  C20   111.82  3.000
 NCK  H30   C30  C27   107.50  3.000
 NCK  C20   C30  C27   112.21  3.000
 NCK  C33   C30  C27   108.87  3.000
 NCK  H20B  C20  H20A  107.70  3.000
 NCK  H20B  C20  H20   107.68  3.000
 NCK  H20A  C20  H20   107.55  3.000
 NCK  H20B  C20  C30   111.55  3.000
 NCK  H20A  C20  C30   111.22  3.000
 NCK  H20   C20  C30   110.95  3.000
 NCK  H33A  C33  H33   106.94  3.000
 NCK  H33A  C33  C36   109.25  3.000
 NCK  H33   C33  C36   109.22  3.000
 NCK  H33A  C33  C30   109.32  3.000
 NCK  H33   C33  C30   110.49  3.000
 NCK  C36   C33  C30   111.50  3.000
 NCK  H36A  C36  H36   106.45  3.000
 NCK  H36A  C36  C33   109.20  3.000
 NCK  H36   C36  C33   109.27  3.000
 NCK  H36A  C36  N16   110.94  3.000
 NCK  H36   C36  N16   109.51  3.000
 NCK  C33   C36  N16   111.34  3.000
 NCK  HN7   N7   C6    114.28  3.000
 NCK  HN7   N7   C9    115.30  3.000
 NCK  C6    N7   C9    130.38  3.000
 NCK  C4    C6   C40   119.80  3.000
 NCK  C40   C6   N7    123.02  3.000
 NCK  C4    C6   N7    117.17  3.000
 NCK  H40   C40  C42   119.75  3.000
 NCK  H40   C40  C6    120.48  3.000
 NCK  C42   C40  C6    119.77  3.000
 NCK  H42   C42  C44   118.78  3.000
 NCK  H42   C42  C40   119.51  3.000
 NCK  C44   C42  C40   121.71  3.000
 NCK  H4    C4   C3    117.89  3.000
 NCK  H4    C4   C6    120.64  3.000
 NCK  C3    C4   C6    121.47  3.000
 NCK  C44   C3   N1    122.72  3.000
 NCK  C44   C3   C4    118.51  3.000
 NCK  N1    C3   C4    118.78  3.000
 NCK  C87   N1   C3    118.93  3.000
 NCK  C45   C44  C3    117.98  3.000
 NCK  C45   C44  C42   123.29  3.000
 NCK  C3    C44  C42   118.74  3.000
 NCK  H45   C45  C2    120.21  3.000
 NCK  H45   C45  C44   120.13  3.000
 NCK  C2    C45  C44   119.66  3.000
 NCK  C47   C2   C87   118.67  3.000
 NCK  C47   C2   C45   123.10  3.000
 NCK  C87   C2   C45   118.22  3.000
 NCK  C85   C87  C2    119.46  3.000
 NCK  C85   C87  N1    118.05  3.000
 NCK  C2    C87  N1    122.49  3.000
 NCK  H47   C47  C49   120.12  3.000
 NCK  H47   C47  C2    119.18  3.000
 NCK  C49   C47  C2    120.70  3.000
 NCK  H49   C49  C51   119.16  3.000
 NCK  H49   C49  C47   119.84  3.000
 NCK  C51   C49  C47   121.00  3.000
 NCK  N52   C51  C85   125.24  3.000
 NCK  N52   C51  C49   114.92  3.000
 NCK  C85   C51  C49   119.84  3.000
 NCK  H85   C85  C51   122.11  3.000
 NCK  H85   C85  C87   117.57  3.000
 NCK  C51   C85  C87   120.32  3.000
 NCK  HN52  N52  C54   115.73  3.000
 NCK  HN52  N52  C51   114.97  3.000
 NCK  C54   N52  C51   129.29  3.000
 NCK  C55   C54  O84   123.19  3.000
 NCK  C55   C54  N52   113.39  3.000
 NCK  O84   C54  N52   123.41  3.000
 NCK  H55A  C55  H55   105.98  3.000
 NCK  H55A  C55  C58   111.49  3.000
 NCK  H55   C55  C58   109.31  3.000
 NCK  H55A  C55  C54   108.82  3.000
 NCK  H55   C55  C54   108.19  3.000
 NCK  C58   C55  C54   112.77  3.000
 NCK  H58A  C58  H58   106.39  3.000
 NCK  H58A  C58  N61   107.97  3.000
 NCK  H58   C58  N61   111.82  3.000
 NCK  H58A  C58  C55   108.52  3.000
 NCK  H58   C58  C55   110.06  3.000
 NCK  N61   C58  C55   111.86  3.000
 NCK  C75   N61  C63   110.64  3.000
 NCK  C75   N61  C58   111.39  3.000
 NCK  C63   N61  C58   112.36  3.000
 NCK  H63A  C63  H63   106.38  3.000
 NCK  H63A  C63  C66   109.41  3.000
 NCK  H63   C63  C66   109.18  3.000
 NCK  H63A  C63  N61   110.85  3.000
 NCK  H63   C63  N61   109.53  3.000
 NCK  C66   C63  N61   111.36  3.000
 NCK  H66A  C66  H66   106.90  3.000
 NCK  H66A  C66  C69   110.37  3.000
 NCK  H66   C66  C69   109.34  3.000
 NCK  H66A  C66  C63   109.33  3.000
 NCK  H66   C66  C63   109.18  3.000
 NCK  C69   C66  C63   111.60  3.000
 NCK  H69   C69  C72   107.60  3.000
 NCK  H69   C69  C77   108.35  3.000
 NCK  C72   C69  C77   112.06  3.000
 NCK  H69   C69  C66   107.79  3.000
 NCK  C72   C69  C66   108.85  3.000
 NCK  C77   C69  C66   111.99  3.000
 NCK  H77B  C77  H77A  107.66  3.000
 NCK  H77B  C77  H77   107.57  3.000
 NCK  H77A  C77  H77   107.74  3.000
 NCK  H77B  C77  C69   110.99  3.000
 NCK  H77A  C77  C69   111.32  3.000
 NCK  H77   C77  C69   111.38  3.000
 NCK  H72A  C72  H72   106.88  3.000
 NCK  H72A  C72  C75   109.30  3.000
 NCK  H72   C72  C75   109.27  3.000
 NCK  H72A  C72  C69   110.48  3.000
 NCK  H72   C72  C69   109.40  3.000
 NCK  C75   C72  C69   111.40  3.000
 NCK  H75A  C75  H75   106.53  3.000
 NCK  H75A  C75  C72   109.85  3.000
 NCK  H75   C75  C72   109.15  3.000
 NCK  H75A  C75  N61   108.48  3.000
 NCK  H75   C75  N61   111.40  3.000
 NCK  C72   C75  N61   111.31  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
 NCK  CONST_01  N1    C3   C4   C6    180.00   0.0  0
 NCK  CONST_02  C44   C3   C4   C6      0.00   0.0  0
 NCK  CONST_03  C44   C42  C40  C6      0.00   0.0  0
 NCK  CONST_04  C3    C4   C6   C40     0.00   0.0  0
 NCK  CONST_05  C3    C44  C42  C40     0.00   0.0  0
 NCK  CONST_06  C45   C44  C42  C40   180.00   0.0  0
 NCK  CONST_07  C4    C6   C40  C42     0.00   0.0  0
 NCK  CONST_08  C4    C3   C44  C42     0.00   0.0  0
 NCK  CONST_09  N1    C3   C44  C42   180.00   0.0  0
 NCK  CONST_10  C2    C45  C44  C42   180.00   0.0  0
 NCK  CONST_11  C87   N1   C3   C4    180.00   0.0  0
 NCK  CONST_12  C45   C44  C3   C4    180.00   0.0  0
 NCK  CONST_13  C2    C87  N1   C3      0.00   0.0  0
 NCK  CONST_14  C85   C87  N1   C3    180.00   0.0  0
 NCK  CONST_15  C2    C45  C44  C3      0.00   0.0  0
 NCK  CONST_16  C45   C44  C3   N1      0.00   0.0  0
 NCK  CONST_17  C45   C2   C87  N1      0.00   0.0  0
 NCK  CONST_18  C47   C2   C87  N1    180.00   0.0  0
 NCK  CONST_19  C51   C85  C87  N1    180.00   0.0  0
 NCK  CONST_20  C87   N1   C3   C44     0.00   0.0  0
 NCK  CONST_21  C87   C2   C45  C44     0.00   0.0  0
 NCK  CONST_22  C47   C2   C45  C44   180.00   0.0  0
 NCK  CONST_23  C85   C87  C2   C45   180.00   0.0  0
 NCK  CONST_24  C49   C47  C2   C45   180.00   0.0  0
 NCK  CONST_25  C51   C85  C87  C2      0.00   0.0  0
 NCK  CONST_26  C51   C49  C47  C2      0.00   0.0  0
 NCK  CONST_27  C49   C47  C2   C87     0.00   0.0  0
 NCK  CONST_28  C49   C51  C85  C87     0.00   0.0  0
 NCK  CONST_29  C85   C87  C2   C47     0.00   0.0  0
 NCK  CONST_30  C85   C51  C49  C47     0.00   0.0  0
 NCK  CONST_31  C3    C4   C6   N7    180.00   0.0  0
 NCK  CONST_32  C42   C40  C6   N7    180.00   0.0  0
 NCK  CONST_33  N52   C51  C85  C87   180.00   0.0  0
 NCK  CONST_34  N52   C51  C49  C47   180.00   0.0  0
 NCK  CONST_35  H42   C42  C40  C6    180.00   0.0  0
 NCK  CONST_36  H4    C4   C6   C40   180.00   0.0  0
 NCK  CONST_37  H45   C45  C44  C42     0.00   0.0  0
 NCK  CONST_38  H40   C40  C6   C4    180.00   0.0  0
 NCK  CONST_39  H85   C85  C87  N1      0.00   0.0  0
 NCK  CONST_40  H47   C47  C2   C45     0.00   0.0  0
 NCK  CONST_41  H49   C49  C47  C2    180.00   0.0  0
 NCK  CONST_42  C4    C6   N7   C9    180.00   0.0  0
 NCK  CONST_43  C40   C6   N7   C9      0.00   0.0  0
 NCK  CONST_44  C54   N52  C51  C49   180.00   0.0  0
 NCK  CONST_45  C54   N52  C51  C85     0.00   0.0  0
 NCK  CONST_46  HN7   N7   C6   C40   180.00   0.0  0
 NCK  CONST_47  HN52  N52  C51  C49     0.00   0.0  0
 NCK  CONST_48  C6    N7   C9   O39     0.00   0.0  0
 NCK  CONST_49  C6    N7   C9   C10   180.00   0.0  0
 NCK  CONST_50  O84   C54  N52  C51     0.00   0.0  0
 NCK  CONST_51  C55   C54  N52  C51   180.00   0.0  0
 NCK  Var_01    C30   C33  C36  N16   -56.86  30.0  1
 NCK  Var_02    C30   C27  C18  N16    57.05  30.0  1
 NCK  Var_03    C33   C36  N16  C18    59.52  30.0  1
 NCK  Var_04    C36   N16  C18  C27   -59.59  30.0  1
 NCK  Var_05    C69   C66  C63  N61   -56.69  30.0  1
 NCK  Var_06    C69   C72  C75  N61    57.19  30.0  1
 NCK  Var_07    C72   C75  N61  C63   -59.60  30.0  1
 NCK  Var_08    C75   N61  C63  C66    59.31  30.0  1
 NCK  Var_09    C63   N61  C58  C55    76.27  30.0  3
 NCK  Var_10    N16   C13  C10  C9   -179.74  30.0  2
 NCK  Var_11    N61   C58  C55  C54   177.57  30.0  1
 NCK  Var_12    C13   C10  C9   O39    35.59  30.0  3
 NCK  Var_13    C58   C55  C54  N52   166.53  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
 NCK  chir_01  C30  C27  C33  C20  positiv
 NCK  chir_02  C69  C66  C77  C72  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
 NCK  plan-1  O39   0.020
 NCK  plan-1  C9    0.020
 NCK  plan-1  C10   0.020
 NCK  plan-1  N7    0.020
 NCK  plan-1  C6    0.020
 NCK  plan-1  HN7   0.020
 NCK  plan-2  N7    0.020
 NCK  plan-2  C6    0.020
 NCK  plan-2  C40   0.020
 NCK  plan-2  C42   0.020
 NCK  plan-2  C4    0.020
 NCK  plan-2  C3    0.020
 NCK  plan-2  N1    0.020
 NCK  plan-2  C44   0.020
 NCK  plan-2  C45   0.020
 NCK  plan-2  C2    0.020
 NCK  plan-2  C87   0.020
 NCK  plan-2  C47   0.020
 NCK  plan-2  C49   0.020
 NCK  plan-2  C51   0.020
 NCK  plan-2  C85   0.020
 NCK  plan-2  N52   0.020
 NCK  plan-2  H40   0.020
 NCK  plan-2  H42   0.020
 NCK  plan-2  H4    0.020
 NCK  plan-2  H45   0.020
 NCK  plan-2  H47   0.020
 NCK  plan-2  H49   0.020
 NCK  plan-2  H85   0.020
 NCK  plan-3  C51   0.020
 NCK  plan-3  N52   0.020
 NCK  plan-3  C54   0.020
 NCK  plan-3  O84   0.020
 NCK  plan-3  C55   0.020
 NCK  plan-3  HN52  0.020

