# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 21:35:12 2022
#   Inital geometry file: a 192 line input string
#   Ligand name: N,N'-acridine-3,6-diylbis{3-[(2R)-2-ethylpiperidin-1-yl]propanamide}
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@@H]1CCCCN1CCC(=O)Nc2ccc3cc4ccc(NC(=O)CCN5CCCC[C@H]5CC)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
 NCI  NCI  N,N'-acridine-3,6-diylbis{3-[(2R)-2-ethylpiperidin-1-yl]propanamide}  ligand  85  40  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_NCI
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
 NCI  O39   O  O     0  -0.463   -6.4246  -1.9582   0.2021
 NCI  C9    C  C     0   0.570   -6.0356  -0.8057   0.1824
 NCI  C10   C  CH2   0  -0.619   -6.9810   0.3740   0.1229
 NCI  C13   C  CH2   0  -0.265   -8.3963   0.0079   0.5495
 NCI  N16   N  NT    0  -0.432   -9.3275   1.1014   0.3306
 NCI  C18   C  CH1   0  -0.036  -10.7191   0.6612   0.2058
 NCI  C20   C  CH2   0  -0.478  -10.9190  -0.3807  -0.9028
 NCI  C23   C  CH3   0  -0.664  -10.3376   0.0028  -2.2580
 NCI  C27   C  CH2   0  -0.430  -11.6296   1.8634  -0.0539
 NCI  C30   C  CH2   0  -0.438  -11.4871   2.9447   1.0046
 NCI  C33   C  CH2   0  -0.433  -10.0247   3.3400   1.1220
 NCI  C36   C  CH2   0  -0.286   -9.1743   2.1078   1.3724
 NCI  N7    N  NH1   0  -0.754   -4.7194  -0.4465   0.1827
 NCI  C6    C  CR6   0   0.398   -3.5741  -1.2373   0.1446
 NCI  C40   C  CR16  0  -0.316   -3.6211  -2.6663   0.1406
 NCI  C42   C  CR16  0  -0.298   -2.4658  -3.3803   0.0978
 NCI  C4    C  CR16  0  -0.440   -2.3613  -0.5948   0.1100
 NCI  C3    C  CR66  0   0.221   -1.1425  -1.3165   0.0661
 NCI  N1    N  N     0  -0.498    0.0070  -0.6405   0.0327
 NCI  C44   C  CR66  0   0.084   -1.1982  -2.7454   0.0581
 NCI  C45   C  CR16  0  -0.240   -0.0015  -3.4465   0.0121
 NCI  C2    C  CR66  0   0.084    1.1992  -2.7521  -0.0246
 NCI  C47   C  CR16  0  -0.298    2.4629  -3.3941  -0.0739
 NCI  C49   C  CR16  0  -0.316    3.6224  -2.6866  -0.1080
 NCI  C51   C  CR6   0   0.398    3.5841  -1.2574  -0.0928
 NCI  C85   C  CR16  0  -0.441    2.3754  -0.6081  -0.0467
 NCI  C87   C  CR66  0   0.221    1.1523  -1.3229  -0.0110
 NCI  N52   N  NH1   0  -0.754    4.7346  -0.4738  -0.1161
 NCI  C54   C  C     0   0.570    6.0476  -0.8420  -0.1718
 NCI  O84   O  O     0  -0.463    6.4253  -1.9942  -0.2670
 NCI  C55   C  CH2   0  -0.620    7.0026   0.3272  -0.0750
 NCI  C58   C  CH2   0  -0.265    8.4207  -0.0406  -0.4892
 NCI  N61   N  NT    0  -0.432    9.3539   1.0473  -0.2492
 NCI  C63   C  CH1   0  -0.036   10.7420   0.5980  -0.1171
 NCI  C77   C  CH2   0  -0.478   10.9273  -0.4553   0.9836
 NCI  C80   C  CH3   0  -0.664   10.3335  -0.0834   2.3365
 NCI  C66   C  CH2   0  -0.431   11.6578   1.7924   0.1591
 NCI  C69   C  CH2   0  -0.438   11.5306   2.8818  -0.8929
 NCI  C72   C  CH2   0  -0.434   10.0718   3.2875  -1.0184
 NCI  C75   C  CH2   0  -0.286    9.2150   2.0630  -1.2840
 NCI  H10   H  HCH2  0   0.270   -6.5798   1.1991   0.7154
 NCI  H10A  H  HCH2  0   0.284   -7.0027   0.7294  -0.9130
 NCI  H13   H  HCH2  0   0.247   -8.7064  -0.8527  -0.0370
 NCI  H13A  H  HCH2  0   0.209   -8.3989  -0.3226   1.6010
 NCI  H18   H  HCH1  0   0.189  -11.0541   0.1970   1.1538
 NCI  H20   H  HCH2  0   0.233  -10.5210  -1.3514  -0.5991
 NCI  H20A  H  HCH2  0   0.232  -11.9969  -0.5364  -1.0006
 NCI  H23   H  HCH3  0   0.226  -10.5614  -0.7638  -3.0007
 NCI  H23A  H  HCH3  0   0.221  -10.7500   0.9425  -2.6265
 NCI  H23B  H  HCH3  0   0.224   -9.2541   0.1156  -2.2171
 NCI  H27   H  HCH2  0   0.215  -11.3924   2.2869  -1.0343
 NCI  H27A  H  HCH2  0   0.225  -12.6616   1.5070  -0.1030
 NCI  H30   H  HCH2  0   0.229  -12.1106   3.8074   0.7590
 NCI  H30A  H  HCH2  0   0.209  -11.8390   2.5640   1.9696
 NCI  H33   H  HCH2  0   0.214   -9.6953   3.8280   0.1998
 NCI  H33A  H  HCH2  0   0.228   -9.8715   4.0534   1.9349
 NCI  H36   H  HCH2  0   0.182   -9.4357   1.6898   2.3621
 NCI  H36A  H  HCH2  0   0.235   -8.1243   2.4021   1.4303
 NCI  HN7   H  HNH1  0   0.421   -4.5427   0.5474   0.1729
 NCI  H40   H  HCR6  0   0.290   -4.5650  -3.1823   0.1715
 NCI  H42   H  HCR6  0   0.266   -2.5073  -4.4625   0.0939
 NCI  H4    H  HCR6  0   0.268   -2.3089   0.4877   0.1138
 NCI  H45   H  HCR6  0   0.271   -0.0049  -4.5309   0.0024
 NCI  H47   H  HCR6  0   0.266    2.4980  -4.4766  -0.0831
 NCI  H49   H  HCR6  0   0.290    4.5632  -3.2081  -0.1458
 NCI  H85   H  HCR6  0   0.268    2.3297   0.4747  -0.0354
 NCI  HN52  H  HNH1  0   0.421    4.5662   0.5197  -0.0549
 NCI  H55   H  HCH2  0   0.271    6.6137   1.1645  -0.6590
 NCI  H55A  H  HCH2  0   0.283    7.0115   0.6660   0.9666
 NCI  H58   H  HCH2  0   0.247    8.7221  -0.9075   0.0928
 NCI  H58A  H  HCH2  0   0.209    8.4350  -0.3610  -1.5437
 NCI  H63   H  HCH1  0   0.189   11.0815   0.1397  -1.0666
 NCI  H77   H  HCH2  0   0.233   10.5291  -1.4217   0.6665
 NCI  H77A  H  HCH2  0   0.232   12.0036  -0.6160   1.0905
 NCI  H80   H  HCH3  0   0.224    9.2510   0.0348   2.2854
 NCI  H80A  H  HCH3  0   0.226   10.5459  -0.8589   3.0732
 NCI  H80B  H  HCH3  0   0.221   10.7460   0.8505   2.7198
 NCI  H66   H  HCH2  0   0.215   11.4151   2.2110   1.1406
 NCI  H66A  H  HCH2  0   0.225   12.6871   1.4290   0.2142
 NCI  H69   H  HCH2  0   0.229   12.1576   3.7389  -0.6365
 NCI  H69A  H  HCH2  0   0.209   11.8876   2.5055  -1.8577
 NCI  H72   H  HCH2  0   0.214    9.7388   3.7712  -0.0951
 NCI  H72A  H  HCH2  0   0.228    9.9290   4.0076  -1.8273
 NCI  H75   H  HCH2  0   0.182    9.4808   1.6505  -2.2748
 NCI  H75A  H  HCH2  0   0.235    8.1678   2.3653  -1.3472

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
 NCI  C9   O39   double    1.216  0.020  1.216
 NCI  C10  C9    single    1.513  0.020  1.513
 NCI  C9   N7    single    1.364  0.020  1.364
 NCI  C13  C10   single    1.523  0.020  1.523
 NCI  C10  H10   single    0.970  0.020  1.090
 NCI  C10  H10A  single    0.970  0.020  1.090
 NCI  N16  C13   single    1.453  0.020  1.453
 NCI  C13  H13   single    0.970  0.020  1.090
 NCI  C13  H13A  single    0.970  0.020  1.090
 NCI  C18  N16   single    1.465  0.020  1.465
 NCI  C36  N16   single    1.457  0.020  1.457
 NCI  C27  C18   single    1.530  0.020  1.530
 NCI  C18  C20   single    1.535  0.020  1.535
 NCI  C18  H18   single    0.970  0.020  1.090
 NCI  C23  C20   single    1.524  0.020  1.524
 NCI  C20  H20   single    0.970  0.020  1.090
 NCI  C20  H20A  single    0.970  0.020  1.090
 NCI  C23  H23   single    0.970  0.020  1.090
 NCI  C23  H23A  single    0.970  0.020  1.090
 NCI  C23  H23B  single    0.970  0.020  1.090
 NCI  C30  C27   single    1.520  0.020  1.520
 NCI  C27  H27   single    0.970  0.020  1.090
 NCI  C27  H27A  single    0.970  0.020  1.090
 NCI  C30  C33   single    1.519  0.020  1.519
 NCI  C30  H30   single    0.970  0.020  1.090
 NCI  C30  H30A  single    0.970  0.020  1.090
 NCI  C33  C36   single    1.518  0.020  1.518
 NCI  C33  H33   single    0.970  0.020  1.090
 NCI  C33  H33A  single    0.970  0.020  1.090
 NCI  C36  H36   single    0.970  0.020  1.090
 NCI  C36  H36A  single    0.970  0.020  1.090
 NCI  N7   C6    single    1.392  0.020  1.392
 NCI  N7   HN7   single    0.860  0.020  1.020
 NCI  C6   C4    aromatic  1.373  0.020  1.373
 NCI  C6   C40   aromatic  1.430  0.020  1.430
 NCI  C40  C42   aromatic  1.359  0.020  1.359
 NCI  C40  H40   single    0.930  0.020  1.080
 NCI  C42  C44   aromatic  1.418  0.020  1.418
 NCI  C42  H42   single    0.930  0.020  1.080
 NCI  C4   C3    aromatic  1.417  0.020  1.417
 NCI  C4   H4    single    0.930  0.020  1.080
 NCI  C3   N1    aromatic  1.334  0.020  1.334
 NCI  C3   C44   aromatic  1.430  0.020  1.430
 NCI  N1   C87   aromatic  1.334  0.020  1.334
 NCI  C44  C45   aromatic  1.388  0.020  1.388
 NCI  C45  C2    aromatic  1.388  0.020  1.388
 NCI  C45  H45   single    0.930  0.020  1.080
 NCI  C87  C2    aromatic  1.430  0.020  1.430
 NCI  C2   C47   aromatic  1.418  0.020  1.418
 NCI  C47  C49   aromatic  1.359  0.020  1.359
 NCI  C47  H47   single    0.930  0.020  1.080
 NCI  C51  C49   aromatic  1.430  0.020  1.430
 NCI  C49  H49   single    0.930  0.020  1.080
 NCI  C85  C51   aromatic  1.373  0.020  1.373
 NCI  C51  N52   single    1.392  0.020  1.392
 NCI  C87  C85   aromatic  1.417  0.020  1.417
 NCI  C85  H85   single    0.930  0.020  1.080
 NCI  C54  N52   single    1.365  0.020  1.365
 NCI  N52  HN52  single    0.860  0.020  1.020
 NCI  O84  C54   double    1.216  0.020  1.216
 NCI  C54  C55   single    1.513  0.020  1.513
 NCI  C58  C55   single    1.523  0.020  1.523
 NCI  C55  H55   single    0.970  0.020  1.090
 NCI  C55  H55A  single    0.970  0.020  1.090
 NCI  C58  N61   single    1.453  0.020  1.453
 NCI  C58  H58   single    0.970  0.020  1.090
 NCI  C58  H58A  single    0.970  0.020  1.090
 NCI  C63  N61   single    1.465  0.020  1.465
 NCI  N61  C75   single    1.457  0.020  1.457
 NCI  C77  C63   single    1.535  0.020  1.535
 NCI  C63  C66   single    1.530  0.020  1.530
 NCI  C63  H63   single    0.970  0.020  1.090
 NCI  C80  C77   single    1.524  0.020  1.524
 NCI  C77  H77   single    0.970  0.020  1.090
 NCI  C77  H77A  single    0.970  0.020  1.090
 NCI  C80  H80   single    0.970  0.020  1.090
 NCI  C80  H80A  single    0.970  0.020  1.090
 NCI  C80  H80B  single    0.970  0.020  1.090
 NCI  C66  C69   single    1.520  0.020  1.520
 NCI  C66  H66   single    0.970  0.020  1.090
 NCI  C66  H66A  single    0.970  0.020  1.090
 NCI  C69  C72   single    1.519  0.020  1.519
 NCI  C69  H69   single    0.970  0.020  1.090
 NCI  C69  H69A  single    0.970  0.020  1.090
 NCI  C75  C72   single    1.518  0.020  1.518
 NCI  C72  H72   single    0.970  0.020  1.090
 NCI  C72  H72A  single    0.970  0.020  1.090
 NCI  C75  H75   single    0.970  0.020  1.090
 NCI  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
 NCI  N7    C9   C10   113.42  3.000
 NCI  N7    C9   O39   123.91  3.000
 NCI  C10   C9   O39   122.65  3.000
 NCI  H10A  C10  H10   105.97  3.000
 NCI  H10A  C10  C13   108.94  3.000
 NCI  H10   C10  C13   111.77  3.000
 NCI  H10A  C10  C9    107.61  3.000
 NCI  H10   C10  C9    109.77  3.000
 NCI  C13   C10  C9    112.47  3.000
 NCI  H13A  C13  H13   106.07  3.000
 NCI  H13A  C13  N16   111.59  3.000
 NCI  H13   C13  N16   109.38  3.000
 NCI  H13A  C13  C10   109.97  3.000
 NCI  H13   C13  C10   107.72  3.000
 NCI  N16   C13  C10   111.87  3.000
 NCI  C36   N16  C18   111.62  3.000
 NCI  C36   N16  C13   110.17  3.000
 NCI  C18   N16  C13   113.30  3.000
 NCI  H18   C18  C27   107.13  3.000
 NCI  H18   C18  C20   107.12  3.000
 NCI  C27   C18  C20   109.47  3.000
 NCI  H18   C18  N16   109.90  3.000
 NCI  C20   C18  N16   112.92  3.000
 NCI  C27   C18  N16   110.10  3.000
 NCI  H20A  C20  H20   104.92  3.000
 NCI  H20A  C20  C23   109.42  3.000
 NCI  H20   C20  C23   109.39  3.000
 NCI  H20A  C20  C18   106.84  3.000
 NCI  H20   C20  C18   110.80  3.000
 NCI  C23   C20  C18   114.96  3.000
 NCI  H23B  C23  H23A  107.42  3.000
 NCI  H23B  C23  H23   107.59  3.000
 NCI  H23A  C23  H23   107.34  3.000
 NCI  H23B  C23  C20   111.84  3.000
 NCI  H23A  C23  C20   111.91  3.000
 NCI  H23   C23  C20   110.52  3.000
 NCI  H27A  C27  H27   106.90  3.000
 NCI  H27A  C27  C30   110.60  3.000
 NCI  H27   C27  C30   109.18  3.000
 NCI  H27A  C27  C18   108.26  3.000
 NCI  H27   C27  C18   109.09  3.000
 NCI  C30   C27  C18   112.64  3.000
 NCI  H30A  C30  H30   106.81  3.000
 NCI  H30A  C30  C33   109.36  3.000
 NCI  H30   C30  C33   111.17  3.000
 NCI  H30A  C30  C27   109.65  3.000
 NCI  H30   C30  C27   110.59  3.000
 NCI  C33   C30  C27   109.22  3.000
 NCI  H33A  C33  H33   107.08  3.000
 NCI  H33A  C33  C36   109.20  3.000
 NCI  H33   C33  C36   109.42  3.000
 NCI  H33A  C33  C30   111.25  3.000
 NCI  H33   C33  C30   109.92  3.000
 NCI  C36   C33  C30   109.92  3.000
 NCI  H36A  C36  H36   106.37  3.000
 NCI  H36A  C36  C33   109.18  3.000
 NCI  H36   C36  C33   108.79  3.000
 NCI  H36A  C36  N16   108.98  3.000
 NCI  H36   C36  N16   110.74  3.000
 NCI  C33   C36  N16   112.58  3.000
 NCI  HN7   N7   C6    114.51  3.000
 NCI  HN7   N7   C9    115.35  3.000
 NCI  C6    N7   C9    130.10  3.000
 NCI  C4    C6   C40   119.78  3.000
 NCI  C40   C6   N7    122.73  3.000
 NCI  C4    C6   N7    117.49  3.000
 NCI  H40   C40  C42   119.65  3.000
 NCI  H40   C40  C6    120.53  3.000
 NCI  C42   C40  C6    119.82  3.000
 NCI  H42   C42  C44   118.78  3.000
 NCI  H42   C42  C40   119.51  3.000
 NCI  C44   C42  C40   121.71  3.000
 NCI  H4    C4   C3    117.85  3.000
 NCI  H4    C4   C6    120.67  3.000
 NCI  C3    C4   C6    121.48  3.000
 NCI  C44   C3   N1    122.67  3.000
 NCI  C44   C3   C4    118.40  3.000
 NCI  N1    C3   C4    118.94  3.000
 NCI  C87   N1   C3    118.78  3.000
 NCI  C45   C44  C3    118.13  3.000
 NCI  C45   C44  C42   123.06  3.000
 NCI  C3    C44  C42   118.81  3.000
 NCI  H45   C45  C2    120.19  3.000
 NCI  H45   C45  C44   120.19  3.000
 NCI  C2    C45  C44   119.62  3.000
 NCI  C87   C2   C47   118.81  3.000
 NCI  C47   C2   C45   123.06  3.000
 NCI  C87   C2   C45   118.13  3.000
 NCI  H47   C47  C49   119.51  3.000
 NCI  H47   C47  C2    118.78  3.000
 NCI  C49   C47  C2    121.71  3.000
 NCI  H49   C49  C51   120.54  3.000
 NCI  H49   C49  C47   119.64  3.000
 NCI  C51   C49  C47   119.83  3.000
 NCI  N52   C51  C85   117.52  3.000
 NCI  N52   C51  C49   122.70  3.000
 NCI  C85   C51  C49   119.78  3.000
 NCI  H85   C85  C87   117.86  3.000
 NCI  H85   C85  C51   120.66  3.000
 NCI  C87   C85  C51   121.48  3.000
 NCI  C85   C87  C2    118.40  3.000
 NCI  C85   C87  N1    118.94  3.000
 NCI  C2    C87  N1    122.67  3.000
 NCI  HN52  N52  C54   115.37  3.000
 NCI  HN52  N52  C51   114.52  3.000
 NCI  C54   N52  C51   130.08  3.000
 NCI  C55   C54  O84   122.76  3.000
 NCI  C55   C54  N52   113.34  3.000
 NCI  O84   C54  N52   123.89  3.000
 NCI  H55A  C55  H55   105.92  3.000
 NCI  H55A  C55  C58   109.02  3.000
 NCI  H55   C55  C58   111.80  3.000
 NCI  H55A  C55  C54   107.76  3.000
 NCI  H55   C55  C54   109.48  3.000
 NCI  C58   C55  C54   112.57  3.000
 NCI  H58A  C58  H58   106.07  3.000
 NCI  H58A  C58  N61   111.55  3.000
 NCI  H58   C58  N61   109.31  3.000
 NCI  H58A  C58  C55   110.03  3.000
 NCI  H58   C58  C55   107.78  3.000
 NCI  N61   C58  C55   111.86  3.000
 NCI  C75   N61  C63   111.61  3.000
 NCI  C75   N61  C58   110.09  3.000
 NCI  C63   N61  C58   113.19  3.000
 NCI  H63   C63  C66   107.12  3.000
 NCI  H63   C63  C77   107.09  3.000
 NCI  C66   C63  C77   109.51  3.000
 NCI  H63   C63  N61   109.87  3.000
 NCI  C66   C63  N61   110.12  3.000
 NCI  C77   C63  N61   112.92  3.000
 NCI  H77A  C77  H77   104.91  3.000
 NCI  H77A  C77  C80   109.43  3.000
 NCI  H77   C77  C80   109.37  3.000
 NCI  H77A  C77  C63   106.84  3.000
 NCI  H77   C77  C63   110.79  3.000
 NCI  C80   C77  C63   114.98  3.000
 NCI  H80B  C80  H80A  107.33  3.000
 NCI  H80B  C80  H80   107.41  3.000
 NCI  H80A  C80  H80   107.58  3.000
 NCI  H80B  C80  C77   111.95  3.000
 NCI  H80A  C80  C77   110.51  3.000
 NCI  H80   C80  C77   111.83  3.000
 NCI  H66A  C66  H66   106.91  3.000
 NCI  H66A  C66  C69   110.61  3.000
 NCI  H66   C66  C69   109.15  3.000
 NCI  H66A  C66  C63   108.25  3.000
 NCI  H66   C66  C63   109.13  3.000
 NCI  C69   C66  C63   112.61  3.000
 NCI  H69A  C69  H69   106.81  3.000
 NCI  H69A  C69  C72   109.38  3.000
 NCI  H69   C69  C72   111.16  3.000
 NCI  H69A  C69  C66   109.65  3.000
 NCI  H69   C69  C66   110.60  3.000
 NCI  C72   C69  C66   109.21  3.000
 NCI  H72A  C72  H72   107.08  3.000
 NCI  H72A  C72  C75   109.18  3.000
 NCI  H72   C72  C75   109.42  3.000
 NCI  H72A  C72  C69   111.27  3.000
 NCI  H72   C72  C69   109.91  3.000
 NCI  C75   C72  C69   109.94  3.000
 NCI  H75A  C75  H75   106.38  3.000
 NCI  H75A  C75  C72   109.16  3.000
 NCI  H75   C75  C72   108.79  3.000
 NCI  H75A  C75  N61   109.00  3.000
 NCI  H75   C75  N61   110.70  3.000
 NCI  C72   C75  N61   112.61  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
 NCI  CONST_01  N1    C3   C4   C6    180.00   0.0  0
 NCI  CONST_02  C44   C3   C4   C6      0.00   0.0  0
 NCI  CONST_03  C44   C42  C40  C6      0.00   0.0  0
 NCI  CONST_04  C3    C4   C6   C40     0.00   0.0  0
 NCI  CONST_05  C3    C44  C42  C40     0.00   0.0  0
 NCI  CONST_06  C45   C44  C42  C40   180.00   0.0  0
 NCI  CONST_07  C4    C6   C40  C42     0.00   0.0  0
 NCI  CONST_08  C4    C3   C44  C42     0.00   0.0  0
 NCI  CONST_09  N1    C3   C44  C42   180.00   0.0  0
 NCI  CONST_10  C2    C45  C44  C42   180.00   0.0  0
 NCI  CONST_11  C87   N1   C3   C4    180.00   0.0  0
 NCI  CONST_12  C45   C44  C3   C4    180.00   0.0  0
 NCI  CONST_13  C2    C87  N1   C3      0.00   0.0  0
 NCI  CONST_14  C85   C87  N1   C3    180.00   0.0  0
 NCI  CONST_15  C2    C45  C44  C3      0.00   0.0  0
 NCI  CONST_16  C45   C44  C3   N1      0.00   0.0  0
 NCI  CONST_17  C45   C2   C87  N1      0.00   0.0  0
 NCI  CONST_18  C47   C2   C87  N1    180.00   0.0  0
 NCI  CONST_19  C51   C85  C87  N1    180.00   0.0  0
 NCI  CONST_20  C87   N1   C3   C44     0.00   0.0  0
 NCI  CONST_21  C87   C2   C45  C44     0.00   0.0  0
 NCI  CONST_22  C47   C2   C45  C44   180.00   0.0  0
 NCI  CONST_23  C85   C87  C2   C45   180.00   0.0  0
 NCI  CONST_24  C49   C47  C2   C45   180.00   0.0  0
 NCI  CONST_25  C51   C85  C87  C2      0.00   0.0  0
 NCI  CONST_26  C51   C49  C47  C2      0.00   0.0  0
 NCI  CONST_27  C85   C87  C2   C47     0.00   0.0  0
 NCI  CONST_28  C85   C51  C49  C47     0.00   0.0  0
 NCI  CONST_29  C87   C2   C47  C49     0.00   0.0  0
 NCI  CONST_30  C87   C85  C51  C49     0.00   0.0  0
 NCI  CONST_31  C3    C4   C6   N7    180.00   0.0  0
 NCI  CONST_32  C42   C40  C6   N7    180.00   0.0  0
 NCI  CONST_33  N52   C51  C49  C47   180.00   0.0  0
 NCI  CONST_34  N52   C51  C85  C87   180.00   0.0  0
 NCI  CONST_35  H42   C42  C40  C6    180.00   0.0  0
 NCI  CONST_36  H4    C4   C6   C40   180.00   0.0  0
 NCI  CONST_37  H45   C45  C44  C42     0.00   0.0  0
 NCI  CONST_38  H40   C40  C6   C4    180.00   0.0  0
 NCI  CONST_39  H85   C85  C87  N1      0.00   0.0  0
 NCI  CONST_40  H47   C47  C2   C45     0.00   0.0  0
 NCI  CONST_41  H49   C49  C47  C2    180.00   0.0  0
 NCI  CONST_42  C4    C6   N7   C9    180.00   0.0  0
 NCI  CONST_43  C40   C6   N7   C9      0.00   0.0  0
 NCI  CONST_44  C54   N52  C51  C49     0.00   0.0  0
 NCI  CONST_45  C54   N52  C51  C85   180.00   0.0  0
 NCI  CONST_46  HN7   N7   C6   C40   180.00   0.0  0
 NCI  CONST_47  HN52  N52  C51  C49   180.00   0.0  0
 NCI  CONST_48  C6    N7   C9   O39     0.00   0.0  0
 NCI  CONST_49  C6    N7   C9   C10   180.00   0.0  0
 NCI  CONST_50  O84   C54  N52  C51     0.00   0.0  0
 NCI  CONST_51  C55   C54  N52  C51   180.00   0.0  0
 NCI  Var_01    C30   C33  C36  N16    57.45  30.0  1
 NCI  Var_02    C33   C36  N16  C18   -58.87  30.0  1
 NCI  Var_03    C33   C30  C27  C18    54.34  30.0  1
 NCI  Var_04    C36   C33  C30  C27   -53.97  30.0  1
 NCI  Var_05    C69   C72  C75  N61    57.40  30.0  1
 NCI  Var_06    C72   C75  N61  C63   -58.79  30.0  1
 NCI  Var_07    C72   C69  C66  C63    54.39  30.0  1
 NCI  Var_08    C75   C72  C69  C66   -53.98  30.0  1
 NCI  Var_09    C18   N16  C13  C10   156.88  30.0  2
 NCI  Var_10    C63   N61  C58  C55   157.04  30.0  3
 NCI  Var_11    N16   C13  C10  C9   -172.87  30.0  1
 NCI  Var_12    N61   C58  C55  C54  -173.57  30.0  1
 NCI  Var_13    H23   C23  C20  C18  -177.29  30.0  3
 NCI  Var_14    H80   C80  C77  C63    62.78  30.0  3
 NCI  Var_15    C13   C10  C9   O39    18.99  30.0  2
 NCI  Var_16    C58   C55  C54  N52  -165.36  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
 NCI  chir_01  C18  N16  C27  C20  negativ
 NCI  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
 NCI  plan-1  O39   0.020
 NCI  plan-1  C9    0.020
 NCI  plan-1  C10   0.020
 NCI  plan-1  N7    0.020
 NCI  plan-1  C6    0.020
 NCI  plan-1  HN7   0.020
 NCI  plan-2  N7    0.020
 NCI  plan-2  C6    0.020
 NCI  plan-2  C40   0.020
 NCI  plan-2  C42   0.020
 NCI  plan-2  C4    0.020
 NCI  plan-2  C3    0.020
 NCI  plan-2  N1    0.020
 NCI  plan-2  C44   0.020
 NCI  plan-2  C45   0.020
 NCI  plan-2  C2    0.020
 NCI  plan-2  C47   0.020
 NCI  plan-2  C49   0.020
 NCI  plan-2  C51   0.020
 NCI  plan-2  C85   0.020
 NCI  plan-2  C87   0.020
 NCI  plan-2  N52   0.020
 NCI  plan-2  H40   0.020
 NCI  plan-2  H42   0.020
 NCI  plan-2  H4    0.020
 NCI  plan-2  H45   0.020
 NCI  plan-2  H47   0.020
 NCI  plan-2  H49   0.020
 NCI  plan-2  H85   0.020
 NCI  plan-3  C51   0.020
 NCI  plan-3  N52   0.020
 NCI  plan-3  C54   0.020
 NCI  plan-3  O84   0.020
 NCI  plan-3  C55   0.020
 NCI  plan-3  HN52  0.020

