# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 21:35:00 2022
#   Inital geometry file: a 180 line input string
#   Ligand name: N,N'-acridine-3,6-diylbis{3-[(2R)-2-methylpiperidin-1-yl]propanamide}
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1CCCCN1CCC(=O)Nc2ccc3cc4ccc(NC(=O)CCN5CCCC[C@H]5C)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
 NCJ  NCJ  N,N'-acridine-3,6-diylbis{3-[(2R)-2-methylpiperidin-1-yl]propanamide}  ligand  79  38  .  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_NCJ
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
 NCJ  O39   O  O     0  -0.464   -6.4187  -1.9151  -0.3130
 NCJ  C9    C  C     0   0.571   -6.0360  -0.7662  -0.1947
 NCJ  C10   C  CH2   0  -0.618   -6.9827   0.4139  -0.2290
 NCJ  C13   C  CH2   0  -0.256   -8.3855   0.0361   0.2316
 NCJ  N16   N  NT    0  -0.430   -9.3382   1.1155   0.0349
 NCJ  C18   C  CH1   0  -0.046  -10.7325   0.6594   0.0266
 NCJ  C20   C  CH3   0  -0.693  -10.9877  -0.4191  -1.0220
 NCJ  C27   C  CH2   0  -0.422  -11.6619   1.8428  -0.2469
 NCJ  C30   C  CH2   0  -0.440  -11.4691   2.9783   0.7451
 NCJ  C33   C  CH2   0  -0.433  -10.0038   3.3798   0.7708
 NCJ  C36   C  CH2   0  -0.289   -9.1350   2.1614   1.0295
 NCJ  N7    N  NH1   0  -0.754   -4.7277  -0.4120  -0.0493
 NCJ  C6    C  CR6   0   0.397   -3.5806  -1.2019  -0.0486
 NCJ  C40   C  CR16  0  -0.315   -3.6256  -2.6308  -0.0595
 NCJ  C42   C  CR16  0  -0.298   -2.4687  -3.3434  -0.0474
 NCJ  C4    C  CR16  0  -0.439   -2.3690  -0.5575  -0.0214
 NCJ  C3    C  CR66  0   0.221   -1.1486  -1.2776  -0.0081
 NCJ  N1    N  N     0  -0.497   -0.0004  -0.5995   0.0145
 NCJ  C44   C  CR66  0   0.085   -1.2013  -2.7066  -0.0230
 NCJ  C45   C  CR16  0  -0.240   -0.0025  -3.4056  -0.0102
 NCJ  C2    C  CR66  0   0.085    1.1975  -2.7089   0.0153
 NCJ  C47   C  CR16  0  -0.299    2.4638  -3.3483   0.0280
 NCJ  C49   C  CR16  0  -0.313    3.6217  -2.6375   0.0562
 NCJ  C51   C  CR6   0   0.395    3.5781  -1.2089   0.0756
 NCJ  C85   C  CR16  0  -0.436    2.3682  -0.5618   0.0557
 NCJ  C87   C  CR66  0   0.220    1.1467  -1.2798   0.0258
 NCJ  N52   N  NH1   0  -0.753    4.7283  -0.4227   0.0893
 NCJ  C54   C  C     0   0.569    6.0246  -0.7772   0.3154
 NCJ  O84   O  O     0  -0.464    6.3903  -1.9222   0.5058
 NCJ  C55   C  CH2   0  -0.617    6.9805   0.3957   0.3421
 NCJ  C58   C  CH2   0  -0.256    8.3801  -0.0007  -0.1146
 NCJ  N61   N  NT    0  -0.429    9.3461   1.0676   0.0771
 NCJ  C63   C  CH1   0  -0.046   10.7346   0.5944   0.0709
 NCJ  C77   C  CH3   0  -0.694   10.9856  -0.4927   1.1116
 NCJ  C66   C  CH2   0  -0.422   11.6817   1.7645   0.3403
 NCJ  C69   C  CH2   0  -0.440   11.4947   2.9048  -0.6473
 NCJ  C72   C  CH2   0  -0.432   10.0346   3.3252  -0.6576
 NCJ  C75   C  CH2   0  -0.289    9.1471   2.1195  -0.9119
 NCJ  H10   H  HCH2  0   0.266   -6.5725   1.2396   0.3552
 NCJ  H10A  H  HCH2  0   0.283   -7.0329   0.7677  -1.2644
 NCJ  H13   H  HCH2  0   0.247   -8.6984  -0.8262  -0.3507
 NCJ  H13A  H  HCH2  0   0.201   -8.3552  -0.2937   1.2835
 NCJ  H18   H  HCH1  0   0.183  -11.0007   0.2479   1.0186
 NCJ  H20   H  HCH3  0   0.235  -10.5644  -1.3879  -0.7598
 NCJ  H20A  H  HCH3  0   0.235  -12.0615  -0.5668  -1.1399
 NCJ  H20B  H  HCH3  0   0.223  -10.5819  -0.1181  -1.9898
 NCJ  H27   H  HCH2  0   0.210  -11.4728   2.2056  -1.2636
 NCJ  H27A  H  HCH2  0   0.226  -12.6941   1.4847  -0.2243
 NCJ  H30   H  HCH2  0   0.230  -12.1063   3.8276   0.4878
 NCJ  H30A  H  HCH2  0   0.210  -11.7721   2.6456   1.7437
 NCJ  H33   H  HCH2  0   0.214   -9.7236   3.8259  -0.1882
 NCJ  H33A  H  HCH2  0   0.229   -9.8125   4.1294   1.5419
 NCJ  H36   H  HCH2  0   0.185   -9.3432   1.7796   2.0459
 NCJ  H36A  H  HCH2  0   0.237   -8.0865   2.4637   1.0215
 NCJ  HN7   H  HNH1  0   0.420   -4.5526   0.5791   0.0286
 NCJ  H40   H  HCR6  0   0.289   -4.5696  -3.1476  -0.0748
 NCJ  H42   H  HCR6  0   0.266   -2.5084  -4.4257  -0.0539
 NCJ  H4    H  HCR6  0   0.269   -2.3186   0.5251  -0.0115
 NCJ  H45   H  HCR6  0   0.271   -0.0034  -4.4900  -0.0199
 NCJ  H47   H  HCR6  0   0.266    2.5018  -4.4305   0.0116
 NCJ  H49   H  HCR6  0   0.288    4.5652  -3.1557   0.0595
 NCJ  H85   H  HCR6  0   0.269    2.3201   0.5209   0.0667
 NCJ  HN52  H  HNH1  0   0.420    4.5600   0.5665  -0.0196
 NCJ  H55   H  HCH2  0   0.265    6.5796   1.2212  -0.2483
 NCJ  H55A  H  HCH2  0   0.282    7.0338   0.7545   1.3755
 NCJ  H58   H  HCH2  0   0.248    8.6813  -0.8627   0.4745
 NCJ  H58A  H  HCH2  0   0.201    8.3462  -0.3367  -1.1646
 NCJ  H63   H  HCH1  0   0.183   10.9889   0.1844  -0.9254
 NCJ  H77   H  HCH3  0   0.235   10.5484  -1.4547   0.8478
 NCJ  H77A  H  HCH3  0   0.235   12.0586  -0.6540   1.2193
 NCJ  H77B  H  HCH3  0   0.223   10.5918  -0.1925   2.0846
 NCJ  H66   H  HCH2  0   0.210   11.5059   2.1271   1.3595
 NCJ  H66A  H  HCH2  0   0.226   12.7089   1.3930   0.3077
 NCJ  H69   H  HCH2  0   0.230   12.1456   3.7450  -0.3946
 NCJ  H69A  H  HCH2  0   0.210   11.7832   2.5703  -1.6495
 NCJ  H72   H  HCH2  0   0.214    9.7694   3.7707   0.3059
 NCJ  H72A  H  HCH2  0   0.229    9.8453   4.0803  -1.4240
 NCJ  H75   H  HCH2  0   0.184    9.3392   1.7384  -1.9317
 NCJ  H75A  H  HCH2  0   0.237    8.1033   2.4369  -0.8920

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
 NCJ  C9   O39   double    1.217  0.020  1.217
 NCJ  C10  C9    single    1.513  0.020  1.513
 NCJ  C9   N7    single    1.363  0.020  1.363
 NCJ  C13  C10   single    1.524  0.020  1.524
 NCJ  C10  H10   single    0.970  0.020  1.090
 NCJ  C10  H10A  single    0.970  0.020  1.090
 NCJ  N16  C13   single    1.453  0.020  1.453
 NCJ  C13  H13   single    0.970  0.020  1.090
 NCJ  C13  H13A  single    0.970  0.020  1.090
 NCJ  C18  N16   single    1.467  0.020  1.467
 NCJ  C36  N16   single    1.458  0.020  1.458
 NCJ  C27  C18   single    1.529  0.020  1.529
 NCJ  C18  C20   single    1.526  0.020  1.526
 NCJ  C18  H18   single    0.970  0.020  1.090
 NCJ  C20  H20   single    0.970  0.020  1.090
 NCJ  C20  H20A  single    0.970  0.020  1.090
 NCJ  C20  H20B  single    0.970  0.020  1.090
 NCJ  C30  C27   single    1.520  0.020  1.520
 NCJ  C27  H27   single    0.970  0.020  1.090
 NCJ  C27  H27A  single    0.970  0.020  1.090
 NCJ  C30  C33   single    1.520  0.020  1.520
 NCJ  C30  H30   single    0.970  0.020  1.090
 NCJ  C30  H30A  single    0.970  0.020  1.090
 NCJ  C33  C36   single    1.519  0.020  1.519
 NCJ  C33  H33   single    0.970  0.020  1.090
 NCJ  C33  H33A  single    0.970  0.020  1.090
 NCJ  C36  H36   single    0.970  0.020  1.090
 NCJ  C36  H36A  single    0.970  0.020  1.090
 NCJ  N7   C6    single    1.393  0.020  1.393
 NCJ  N7   HN7   single    0.860  0.020  1.020
 NCJ  C6   C4    aromatic  1.373  0.020  1.373
 NCJ  C6   C40   aromatic  1.430  0.020  1.430
 NCJ  C40  C42   aromatic  1.359  0.020  1.359
 NCJ  C40  H40   single    0.930  0.020  1.080
 NCJ  C42  C44   aromatic  1.419  0.020  1.419
 NCJ  C42  H42   single    0.930  0.020  1.080
 NCJ  C4   C3    aromatic  1.417  0.020  1.417
 NCJ  C4   H4    single    0.930  0.020  1.080
 NCJ  C3   N1    aromatic  1.334  0.020  1.334
 NCJ  C3   C44   aromatic  1.430  0.020  1.430
 NCJ  N1   C87   aromatic  1.334  0.020  1.334
 NCJ  C44  C45   aromatic  1.388  0.020  1.388
 NCJ  C45  C2    aromatic  1.388  0.020  1.388
 NCJ  C45  H45   single    0.930  0.020  1.080
 NCJ  C87  C2    aromatic  1.430  0.020  1.430
 NCJ  C2   C47   aromatic  1.419  0.020  1.419
 NCJ  C47  C49   aromatic  1.359  0.020  1.359
 NCJ  C47  H47   single    0.930  0.020  1.080
 NCJ  C51  C49   aromatic  1.429  0.020  1.429
 NCJ  C49  H49   single    0.930  0.020  1.080
 NCJ  C85  C51   aromatic  1.372  0.020  1.372
 NCJ  C51  N52   single    1.393  0.020  1.393
 NCJ  C87  C85   aromatic  1.417  0.020  1.417
 NCJ  C85  H85   single    0.930  0.020  1.080
 NCJ  C54  N52   single    1.363  0.020  1.363
 NCJ  N52  HN52  single    0.860  0.020  1.020
 NCJ  O84  C54   double    1.217  0.020  1.217
 NCJ  C54  C55   single    1.513  0.020  1.513
 NCJ  C58  C55   single    1.525  0.020  1.525
 NCJ  C55  H55   single    0.970  0.020  1.090
 NCJ  C55  H55A  single    0.970  0.020  1.090
 NCJ  C58  N61   single    1.453  0.020  1.453
 NCJ  C58  H58   single    0.970  0.020  1.090
 NCJ  C58  H58A  single    0.970  0.020  1.090
 NCJ  C63  N61   single    1.467  0.020  1.467
 NCJ  N61  C75   single    1.457  0.020  1.457
 NCJ  C77  C63   single    1.526  0.020  1.526
 NCJ  C63  C66   single    1.529  0.020  1.529
 NCJ  C63  H63   single    0.970  0.020  1.090
 NCJ  C77  H77   single    0.970  0.020  1.090
 NCJ  C77  H77A  single    0.970  0.020  1.090
 NCJ  C77  H77B  single    0.970  0.020  1.090
 NCJ  C66  C69   single    1.520  0.020  1.520
 NCJ  C66  H66   single    0.970  0.020  1.090
 NCJ  C66  H66A  single    0.970  0.020  1.090
 NCJ  C69  C72   single    1.519  0.020  1.519
 NCJ  C69  H69   single    0.970  0.020  1.090
 NCJ  C69  H69A  single    0.970  0.020  1.090
 NCJ  C75  C72   single    1.519  0.020  1.519
 NCJ  C72  H72   single    0.970  0.020  1.090
 NCJ  C72  H72A  single    0.970  0.020  1.090
 NCJ  C75  H75   single    0.970  0.020  1.090
 NCJ  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
 NCJ  N7    C9   C10   113.59  3.000
 NCJ  N7    C9   O39   123.89  3.000
 NCJ  C10   C9   O39   122.51  3.000
 NCJ  H10A  C10  H10   106.19  3.000
 NCJ  H10A  C10  C13   108.88  3.000
 NCJ  H10   C10  C13   111.82  3.000
 NCJ  H10A  C10  C9    107.58  3.000
 NCJ  H10   C10  C9    110.04  3.000
 NCJ  C13   C10  C9    112.06  3.000
 NCJ  H13A  C13  H13   106.37  3.000
 NCJ  H13A  C13  N16   111.67  3.000
 NCJ  H13   C13  N16   109.16  3.000
 NCJ  H13A  C13  C10   109.70  3.000
 NCJ  H13   C13  C10   107.44  3.000
 NCJ  N16   C13  C10   112.23  3.000
 NCJ  C36   N16  C18   111.06  3.000
 NCJ  C36   N16  C13   110.44  3.000
 NCJ  C18   N16  C13   113.14  3.000
 NCJ  H18   C18  C27   107.50  3.000
 NCJ  H18   C18  C20   108.21  3.000
 NCJ  C27   C18  C20   108.81  3.000
 NCJ  H18   C18  N16   109.92  3.000
 NCJ  C20   C18  N16   112.49  3.000
 NCJ  C27   C18  N16   109.76  3.000
 NCJ  H20B  C20  H20A  107.91  3.000
 NCJ  H20B  C20  H20   108.32  3.000
 NCJ  H20A  C20  H20   106.75  3.000
 NCJ  H20B  C20  C18   110.62  3.000
 NCJ  H20A  C20  C18   109.56  3.000
 NCJ  H20   C20  C18   113.47  3.000
 NCJ  H27A  C27  H27   106.90  3.000
 NCJ  H27A  C27  C30   110.55  3.000
 NCJ  H27   C27  C30   109.65  3.000
 NCJ  H27A  C27  C18   108.47  3.000
 NCJ  H27   C27  C18   108.49  3.000
 NCJ  C30   C27  C18   112.59  3.000
 NCJ  H30A  C30  H30   106.83  3.000
 NCJ  H30A  C30  C33   109.36  3.000
 NCJ  H30   C30  C33   111.17  3.000
 NCJ  H30A  C30  C27   109.45  3.000
 NCJ  H30   C30  C27   110.67  3.000
 NCJ  C33   C30  C27   109.31  3.000
 NCJ  H33A  C33  H33   107.10  3.000
 NCJ  H33A  C33  C36   109.28  3.000
 NCJ  H33   C33  C36   109.26  3.000
 NCJ  H33A  C33  C30   111.24  3.000
 NCJ  H33   C33  C30   109.87  3.000
 NCJ  C36   C33  C30   110.03  3.000
 NCJ  H36A  C36  H36   106.46  3.000
 NCJ  H36A  C36  C33   109.04  3.000
 NCJ  H36   C36  C33   109.02  3.000
 NCJ  H36A  C36  N16   109.13  3.000
 NCJ  H36   C36  N16   110.69  3.000
 NCJ  C33   C36  N16   112.32  3.000
 NCJ  HN7   N7   C6    114.45  3.000
 NCJ  HN7   N7   C9    115.45  3.000
 NCJ  C6    N7   C9    130.03  3.000
 NCJ  C4    C6   C40   119.82  3.000
 NCJ  C40   C6   N7    122.74  3.000
 NCJ  C4    C6   N7    117.44  3.000
 NCJ  H40   C40  C42   119.67  3.000
 NCJ  H40   C40  C6    120.51  3.000
 NCJ  C42   C40  C6    119.82  3.000
 NCJ  H42   C42  C44   118.78  3.000
 NCJ  H42   C42  C40   119.52  3.000
 NCJ  C44   C42  C40   121.69  3.000
 NCJ  H4    C4   C3    117.87  3.000
 NCJ  H4    C4   C6    120.68  3.000
 NCJ  C3    C4   C6    121.45  3.000
 NCJ  C44   C3   N1    122.68  3.000
 NCJ  C44   C3   C4    118.42  3.000
 NCJ  N1    C3   C4    118.89  3.000
 NCJ  C87   N1   C3    118.77  3.000
 NCJ  C45   C44  C3    118.13  3.000
 NCJ  C45   C44  C42   123.08  3.000
 NCJ  C3    C44  C42   118.79  3.000
 NCJ  H45   C45  C2    120.19  3.000
 NCJ  H45   C45  C44   120.19  3.000
 NCJ  C2    C45  C44   119.62  3.000
 NCJ  C87   C2   C47   118.82  3.000
 NCJ  C47   C2   C45   123.07  3.000
 NCJ  C87   C2   C45   118.11  3.000
 NCJ  H47   C47  C49   119.54  3.000
 NCJ  H47   C47  C2    118.79  3.000
 NCJ  C49   C47  C2    121.67  3.000
 NCJ  H49   C49  C51   120.52  3.000
 NCJ  H49   C49  C47   119.68  3.000
 NCJ  C51   C49  C47   119.81  3.000
 NCJ  N52   C51  C85   117.51  3.000
 NCJ  N52   C51  C49   122.62  3.000
 NCJ  C85   C51  C49   119.86  3.000
 NCJ  H85   C85  C87   117.91  3.000
 NCJ  H85   C85  C51   120.67  3.000
 NCJ  C87   C85  C51   121.43  3.000
 NCJ  C85   C87  C2    118.41  3.000
 NCJ  C85   C87  N1    118.89  3.000
 NCJ  C2    C87  N1    122.70  3.000
 NCJ  HN52  N52  C54   115.56  3.000
 NCJ  HN52  N52  C51   114.48  3.000
 NCJ  C54   N52  C51   129.80  3.000
 NCJ  C55   C54  O84   122.46  3.000
 NCJ  C55   C54  N52   113.71  3.000
 NCJ  O84   C54  N52   123.81  3.000
 NCJ  H55A  C55  H55   106.29  3.000
 NCJ  H55A  C55  C58   108.85  3.000
 NCJ  H55   C55  C58   111.83  3.000
 NCJ  H55A  C55  C54   107.54  3.000
 NCJ  H55   C55  C54   110.17  3.000
 NCJ  C58   C55  C54   111.90  3.000
 NCJ  H58A  C58  H58   106.44  3.000
 NCJ  H58A  C58  N61   111.72  3.000
 NCJ  H58   C58  N61   109.12  3.000
 NCJ  H58A  C58  C55   109.64  3.000
 NCJ  H58   C58  C55   107.35  3.000
 NCJ  N61   C58  C55   112.31  3.000
 NCJ  C75   N61  C63   111.05  3.000
 NCJ  C75   N61  C58   110.51  3.000
 NCJ  C63   N61  C58   113.05  3.000
 NCJ  H63   C63  C66   107.44  3.000
 NCJ  H63   C63  C77   108.20  3.000
 NCJ  C66   C63  C77   108.85  3.000
 NCJ  H63   C63  N61   109.92  3.000
 NCJ  C66   C63  N61   109.79  3.000
 NCJ  C77   C63  N61   112.50  3.000
 NCJ  H77B  C77  H77A  107.92  3.000
 NCJ  H77B  C77  H77   108.30  3.000
 NCJ  H77A  C77  H77   106.75  3.000
 NCJ  H77B  C77  C63   110.65  3.000
 NCJ  H77A  C77  C63   109.55  3.000
 NCJ  H77   C77  C63   113.46  3.000
 NCJ  H66A  C66  H66   106.92  3.000
 NCJ  H66A  C66  C69   110.56  3.000
 NCJ  H66   C66  C69   109.65  3.000
 NCJ  H66A  C66  C63   108.46  3.000
 NCJ  H66   C66  C63   108.52  3.000
 NCJ  C69   C66  C63   112.54  3.000
 NCJ  H69A  C69  H69   106.83  3.000
 NCJ  H69A  C69  C72   109.35  3.000
 NCJ  H69   C69  C72   111.18  3.000
 NCJ  H69A  C69  C66   109.45  3.000
 NCJ  H69   C69  C66   110.69  3.000
 NCJ  C72   C69  C66   109.28  3.000
 NCJ  H72A  C72  H72   107.12  3.000
 NCJ  H72A  C72  C75   109.27  3.000
 NCJ  H72   C72  C75   109.21  3.000
 NCJ  H72A  C72  C69   111.26  3.000
 NCJ  H72   C72  C69   109.85  3.000
 NCJ  C75   C72  C69   110.06  3.000
 NCJ  H75A  C75  H75   106.46  3.000
 NCJ  H75A  C75  C72   108.97  3.000
 NCJ  H75   C75  C72   109.06  3.000
 NCJ  H75A  C75  N61   109.16  3.000
 NCJ  H75   C75  N61   110.70  3.000
 NCJ  C72   C75  N61   112.31  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
 NCJ  CONST_01  N1    C3   C4   C6    180.00   0.0  0
 NCJ  CONST_02  C44   C3   C4   C6      0.00   0.0  0
 NCJ  CONST_03  C44   C42  C40  C6      0.00   0.0  0
 NCJ  CONST_04  C3    C4   C6   C40     0.00   0.0  0
 NCJ  CONST_05  C3    C44  C42  C40     0.00   0.0  0
 NCJ  CONST_06  C45   C44  C42  C40   180.00   0.0  0
 NCJ  CONST_07  C4    C6   C40  C42     0.00   0.0  0
 NCJ  CONST_08  C4    C3   C44  C42     0.00   0.0  0
 NCJ  CONST_09  N1    C3   C44  C42   180.00   0.0  0
 NCJ  CONST_10  C2    C45  C44  C42   180.00   0.0  0
 NCJ  CONST_11  C87   N1   C3   C4    180.00   0.0  0
 NCJ  CONST_12  C45   C44  C3   C4    180.00   0.0  0
 NCJ  CONST_13  C2    C87  N1   C3      0.00   0.0  0
 NCJ  CONST_14  C85   C87  N1   C3    180.00   0.0  0
 NCJ  CONST_15  C2    C45  C44  C3      0.00   0.0  0
 NCJ  CONST_16  C45   C44  C3   N1      0.00   0.0  0
 NCJ  CONST_17  C45   C2   C87  N1      0.00   0.0  0
 NCJ  CONST_18  C47   C2   C87  N1    180.00   0.0  0
 NCJ  CONST_19  C51   C85  C87  N1    180.00   0.0  0
 NCJ  CONST_20  C87   N1   C3   C44     0.00   0.0  0
 NCJ  CONST_21  C87   C2   C45  C44     0.00   0.0  0
 NCJ  CONST_22  C47   C2   C45  C44   180.00   0.0  0
 NCJ  CONST_23  C85   C87  C2   C45   180.00   0.0  0
 NCJ  CONST_24  C49   C47  C2   C45   180.00   0.0  0
 NCJ  CONST_25  C51   C85  C87  C2      0.00   0.0  0
 NCJ  CONST_26  C51   C49  C47  C2      0.00   0.0  0
 NCJ  CONST_27  C85   C87  C2   C47     0.00   0.0  0
 NCJ  CONST_28  C85   C51  C49  C47     0.00   0.0  0
 NCJ  CONST_29  C87   C2   C47  C49     0.00   0.0  0
 NCJ  CONST_30  C87   C85  C51  C49     0.00   0.0  0
 NCJ  CONST_31  C3    C4   C6   N7    180.00   0.0  0
 NCJ  CONST_32  C42   C40  C6   N7    180.00   0.0  0
 NCJ  CONST_33  N52   C51  C49  C47   180.00   0.0  0
 NCJ  CONST_34  N52   C51  C85  C87   180.00   0.0  0
 NCJ  CONST_35  H42   C42  C40  C6    180.00   0.0  0
 NCJ  CONST_36  H4    C4   C6   C40   180.00   0.0  0
 NCJ  CONST_37  H45   C45  C44  C42     0.00   0.0  0
 NCJ  CONST_38  H40   C40  C6   C4    180.00   0.0  0
 NCJ  CONST_39  H85   C85  C87  N1      0.00   0.0  0
 NCJ  CONST_40  H47   C47  C2   C45     0.00   0.0  0
 NCJ  CONST_41  H49   C49  C47  C2    180.00   0.0  0
 NCJ  CONST_42  C4    C6   N7   C9    180.00   0.0  0
 NCJ  CONST_43  C40   C6   N7   C9      0.00   0.0  0
 NCJ  CONST_44  C54   N52  C51  C49     0.00   0.0  0
 NCJ  CONST_45  C54   N52  C51  C85   180.00   0.0  0
 NCJ  CONST_46  HN7   N7   C6   C40   180.00   0.0  0
 NCJ  CONST_47  HN52  N52  C51  C49   180.00   0.0  0
 NCJ  CONST_48  C6    N7   C9   O39     0.00   0.0  0
 NCJ  CONST_49  C6    N7   C9   C10   180.00   0.0  0
 NCJ  CONST_50  O84   C54  N52  C51     0.00   0.0  0
 NCJ  CONST_51  C55   C54  N52  C51   180.00   0.0  0
 NCJ  Var_01    C30   C33  C36  N16    57.60  30.0  1
 NCJ  Var_02    C33   C36  N16  C18   -59.99  30.0  1
 NCJ  Var_03    C33   C30  C27  C18    54.04  30.0  1
 NCJ  Var_04    C36   C33  C30  C27   -53.38  30.0  1
 NCJ  Var_05    C69   C72  C75  N61    57.59  30.0  1
 NCJ  Var_06    C72   C75  N61  C63   -59.92  30.0  1
 NCJ  Var_07    C72   C69  C66  C63    54.11  30.0  1
 NCJ  Var_08    C75   C72  C69  C66   -53.43  30.0  1
 NCJ  Var_09    C18   N16  C13  C10   160.32  30.0  2
 NCJ  Var_10    C63   N61  C58  C55   161.10  30.0  3
 NCJ  Var_11    N16   C13  C10  C9   -172.42  30.0  1
 NCJ  Var_12    N61   C58  C55  C54  -172.25  30.0  1
 NCJ  Var_13    C13   C10  C9   O39    27.05  30.0  2
 NCJ  Var_14    C58   C55  C54  N52  -150.74  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
 NCJ  chir_01  C18  N16  C27  C20  negativ
 NCJ  chir_02  C63  N61  C77  C66  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
 NCJ  plan-1  O39   0.020
 NCJ  plan-1  C9    0.020
 NCJ  plan-1  C10   0.020
 NCJ  plan-1  N7    0.020
 NCJ  plan-1  C6    0.020
 NCJ  plan-1  HN7   0.020
 NCJ  plan-2  N7    0.020
 NCJ  plan-2  C6    0.020
 NCJ  plan-2  C40   0.020
 NCJ  plan-2  C42   0.020
 NCJ  plan-2  C4    0.020
 NCJ  plan-2  C3    0.020
 NCJ  plan-2  N1    0.020
 NCJ  plan-2  C44   0.020
 NCJ  plan-2  C45   0.020
 NCJ  plan-2  C2    0.020
 NCJ  plan-2  C47   0.020
 NCJ  plan-2  C49   0.020
 NCJ  plan-2  C51   0.020
 NCJ  plan-2  C85   0.020
 NCJ  plan-2  C87   0.020
 NCJ  plan-2  N52   0.020
 NCJ  plan-2  H40   0.020
 NCJ  plan-2  H42   0.020
 NCJ  plan-2  H4    0.020
 NCJ  plan-2  H45   0.020
 NCJ  plan-2  H47   0.020
 NCJ  plan-2  H49   0.020
 NCJ  plan-2  H85   0.020
 NCJ  plan-3  C51   0.020
 NCJ  plan-3  N52   0.020
 NCJ  plan-3  C54   0.020
 NCJ  plan-3  O84   0.020
 NCJ  plan-3  C55   0.020
 NCJ  plan-3  HN52  0.020

