# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 13:40:48 2020
#   Inital geometry file: a 192 line input string
#   Ligand name: 3-[(2R)-2-ethylpiperidin-1-yl]-N-[6-({3-[(2S)-2-ethylpiperidin-1-yl]propanoyl}amino)acridin-3-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
 NC5  NC5  3-[(2R)-2-ethylpiperidin-1-yl]-N-[6-({3-[(2S)-2-ethylpiperidin-1-yl]propanoyl}amino)acridin-3-yl]propanamide  ligand  85  40  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_NC5
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
 NC5  O39   O  O     0  -0.465   -6.4832  -1.9577   0.4109
 NC5  C9    C  C     0   0.565   -6.1309  -0.8816  -0.0353
 NC5  C10   C  CH2   0  -0.611   -7.1172   0.2024  -0.4066
 NC5  C13   C  CH2   0  -0.271   -8.3288   0.2267   0.5201
 NC5  N16   N  NT    0  -0.433   -9.3311   1.1718   0.0592
 NC5  C18   C  CH1   0  -0.035  -10.6972   0.8455   0.4732
 NC5  C20   C  CH2   0  -0.477  -11.1246  -0.5692   0.0607
 NC5  C23   C  CH3   0  -0.664  -10.8543  -0.9296  -1.3945
 NC5  C27   C  CH2   0  -0.430  -11.6745   1.8687  -0.1103
 NC5  C30   C  CH2   0  -0.439  -11.3100   3.2980   0.2569
 NC5  C33   C  CH2   0  -0.434   -9.8731   3.5754  -0.1536
 NC5  C36   C  CH2   0  -0.285   -8.9551   2.5251   0.4440
 NC5  N7    N  NH1   0  -0.752   -4.8311  -0.5521  -0.2773
 NC5  C6    C  CR6   0   0.395   -3.6783  -1.3193  -0.1177
 NC5  C40   C  CR16  0  -0.308   -3.7147  -2.7432  -0.0020
 NC5  C42   C  CR16  0  -0.300   -2.5546  -3.4414   0.1115
 NC5  C4    C  CR16  0  -0.433   -2.4738  -0.6638  -0.1181
 NC5  C3    C  CR66  0   0.220   -1.2494  -1.3681  -0.0009
 NC5  N1    N  N     0  -0.497   -0.1082  -0.6788  -0.0033
 NC5  C44   C  CR66  0   0.085   -1.2926  -2.7923   0.1208
 NC5  C45   C  CR16  0  -0.240   -0.0896  -3.4745   0.2370
 NC5  C2    C  CR66  0   0.085    1.1038  -2.7659   0.2377
 NC5  C47   C  CR16  0  -0.298    2.3738  -3.3869   0.3554
 NC5  C49   C  CR16  0  -0.315    3.5245  -2.6640   0.3593
 NC5  C51   C  CR6   0   0.395    3.4703  -1.2404   0.2412
 NC5  C85   C  CR16  0  -0.438    2.2565  -0.6118   0.1191
 NC5  C87   C  CR66  0   0.221    1.0426  -1.3426   0.1133
 NC5  N52   N  NH1   0  -0.753    4.6115  -0.4415   0.2272
 NC5  C54   C  C     0   0.567    5.9128  -0.7700   0.4639
 NC5  O84   O  O     0  -0.465    6.2931  -1.9005   0.7058
 NC5  C55   C  CH2   0  -0.605    6.8609   0.4084   0.4315
 NC5  C58   C  CH2   0  -0.260    8.2486   0.0070  -0.0592
 NC5  N61   N  NT    0  -0.426    9.1868   1.1076   0.0170
 NC5  C63   C  CH1   0  -0.089   10.5689   0.6796   0.2368
 NC5  C77   C  CH2   0  -0.445   11.1446  -0.2032  -0.8835
 NC5  C80   C  CH3   0  -0.668   12.5095  -0.7922  -0.5485
 NC5  C66   C  CH2   0  -0.434   11.4230   1.9123   0.5342
 NC5  C69   C  CH2   0  -0.446   11.3302   2.9556  -0.5717
 NC5  C72   C  CH2   0  -0.432    9.8711   3.3105  -0.8244
 NC5  C75   C  CH2   0  -0.288    9.0432   2.0585  -1.0731
 NC5  H10   H  HCH2  0   0.261   -6.6224   1.1746  -0.4498
 NC5  H10A  H  HCH2  0   0.281   -7.4599  -0.0099  -1.4249
 NC5  H13   H  HCH2  0   0.249   -8.7484  -0.7759   0.5405
 NC5  H13A  H  HCH2  0   0.214   -8.0071   0.4445   1.5516
 NC5  H18   H  HCH1  0   0.189  -10.7865   0.9033   1.5754
 NC5  H20   H  HCH2  0   0.232  -10.6637  -1.3166   0.7107
 NC5  H20A  H  HCH2  0   0.233  -12.1971  -0.6470   0.2602
 NC5  H23   H  HCH3  0   0.226  -11.2773  -1.9067  -1.6302
 NC5  H23A  H  HCH3  0   0.221  -11.2976  -0.2096  -2.0825
 NC5  H23B  H  HCH3  0   0.225   -9.7872  -0.9749  -1.6120
 NC5  H27   H  HCH2  0   0.215  -11.6941   1.7711  -1.2005
 NC5  H27A  H  HCH2  0   0.225  -12.6788   1.6283   0.2470
 NC5  H30   H  HCH2  0   0.229  -11.9982   4.0032  -0.2146
 NC5  H30A  H  HCH2  0   0.209  -11.4113   3.4349   1.3391
 NC5  H33   H  HCH2  0   0.214   -9.7845   3.5587  -1.2440
 NC5  H33A  H  HCH2  0   0.228   -9.5514   4.5646   0.1797
 NC5  H36   H  HCH2  0   0.184   -8.9541   2.6341   1.5441
 NC5  H36A  H  HCH2  0   0.234   -7.9305   2.7127   0.1167
 NC5  HN7   H  HNH1  0   0.419   -4.6650   0.4028  -0.5573
 NC5  H40   H  HCR6  0   0.284   -4.6537  -3.2703  -0.0127
 NC5  H42   H  HCR6  0   0.266   -2.5864  -4.5210   0.1914
 NC5  H4    H  HCR6  0   0.269   -2.4319   0.4154  -0.2073
 NC5  H45   H  HCR6  0   0.271   -0.0820  -4.5551   0.3270
 NC5  H47   H  HCR6  0   0.266    2.4209  -4.4654   0.4418
 NC5  H49   H  HCR6  0   0.289    4.4708  -3.1689   0.4499
 NC5  H85   H  HCR6  0   0.269    2.1991   0.4670   0.0304
 NC5  HN52  H  HNH1  0   0.420    4.4335   0.5373   0.0587
 NC5  H55   H  HCH2  0   0.261    6.4476   1.2178  -0.1736
 NC5  H55A  H  HCH2  0   0.281    6.9411   0.7968   1.4520
 NC5  H58   H  HCH2  0   0.239    8.6152  -0.8004   0.5771
 NC5  H58A  H  HCH2  0   0.205    8.1670  -0.4115  -1.0743
 NC5  H63   H  HCH1  0   0.224   10.5596   0.0652   1.1457
 NC5  H77   H  HCH2  0   0.230   10.4487  -1.0266  -1.0666
 NC5  H77A  H  HCH2  0   0.217   11.2061   0.3505  -1.8243
 NC5  H80   H  HCH3  0   0.216   12.4934  -1.2949   0.4214
 NC5  H80A  H  HCH3  0   0.230   12.8101  -1.5292  -1.2939
 NC5  H80B  H  HCH3  0   0.222   13.2913  -0.0332  -0.5115
 NC5  H66   H  HCH2  0   0.221   11.0702   2.3528   1.4718
 NC5  H66A  H  HCH2  0   0.231   12.4599   1.6171   0.7047
 NC5  H69   H  HCH2  0   0.231   11.9004   3.8467  -0.2988
 NC5  H69A  H  HCH2  0   0.214   11.7806   2.5730  -1.4935
 NC5  H72   H  HCH2  0   0.211    9.4668   3.8382   0.0448
 NC5  H72A  H  HCH2  0   0.227    9.7748   3.9834  -1.6795
 NC5  H75   H  HCH2  0   0.191    9.3241   1.6224  -2.0465
 NC5  H75A  H  HCH2  0   0.233    7.9910   2.3389  -1.1602

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
 NC5  C9   O39   double    1.217  0.020  1.217
 NC5  C10  C9    single    1.512  0.020  1.512
 NC5  C9   N7    single    1.363  0.020  1.363
 NC5  C13  C10   single    1.526  0.020  1.526
 NC5  C10  H10   single    0.970  0.020  1.090
 NC5  C10  H10A  single    0.970  0.020  1.090
 NC5  N16  C13   single    1.453  0.020  1.453
 NC5  C13  H13   single    0.970  0.020  1.090
 NC5  C13  H13A  single    0.970  0.020  1.090
 NC5  C18  N16   single    1.464  0.020  1.464
 NC5  C36  N16   single    1.456  0.020  1.456
 NC5  C27  C18   single    1.530  0.020  1.530
 NC5  C18  C20   single    1.534  0.020  1.534
 NC5  C18  H18   single    0.970  0.020  1.090
 NC5  C23  C20   single    1.523  0.020  1.523
 NC5  C20  H20   single    0.970  0.020  1.090
 NC5  C20  H20A  single    0.970  0.020  1.090
 NC5  C23  H23   single    0.970  0.020  1.090
 NC5  C23  H23A  single    0.970  0.020  1.090
 NC5  C23  H23B  single    0.970  0.020  1.090
 NC5  C30  C27   single    1.520  0.020  1.520
 NC5  C27  H27   single    0.970  0.020  1.090
 NC5  C27  H27A  single    0.970  0.020  1.090
 NC5  C30  C33   single    1.520  0.020  1.520
 NC5  C30  H30   single    0.970  0.020  1.090
 NC5  C30  H30A  single    0.970  0.020  1.090
 NC5  C33  C36   single    1.518  0.020  1.518
 NC5  C33  H33   single    0.970  0.020  1.090
 NC5  C33  H33A  single    0.970  0.020  1.090
 NC5  C36  H36   single    0.970  0.020  1.090
 NC5  C36  H36A  single    0.970  0.020  1.090
 NC5  N7   C6    single    1.394  0.020  1.394
 NC5  N7   HN7   single    0.860  0.020  1.020
 NC5  C6   C4    aromatic  1.371  0.020  1.371
 NC5  C6   C40   aromatic  1.429  0.020  1.429
 NC5  C40  C42   aromatic  1.359  0.020  1.359
 NC5  C40  H40   single    0.930  0.020  1.080
 NC5  C42  C44   aromatic  1.419  0.020  1.419
 NC5  C42  H42   single    0.930  0.020  1.080
 NC5  C4   C3    aromatic  1.417  0.020  1.417
 NC5  C4   H4    single    0.930  0.020  1.080
 NC5  C3   N1    aromatic  1.333  0.020  1.333
 NC5  C3   C44   aromatic  1.430  0.020  1.430
 NC5  N1   C87   aromatic  1.334  0.020  1.334
 NC5  C44  C45   aromatic  1.388  0.020  1.388
 NC5  C45  C2    aromatic  1.388  0.020  1.388
 NC5  C45  H45   single    0.930  0.020  1.080
 NC5  C87  C2    aromatic  1.430  0.020  1.430
 NC5  C2   C47   aromatic  1.419  0.020  1.419
 NC5  C47  C49   aromatic  1.359  0.020  1.359
 NC5  C47  H47   single    0.930  0.020  1.080
 NC5  C51  C49   aromatic  1.430  0.020  1.430
 NC5  C49  H49   single    0.930  0.020  1.080
 NC5  C85  C51   aromatic  1.372  0.020  1.372
 NC5  C51  N52   single    1.393  0.020  1.393
 NC5  C87  C85   aromatic  1.417  0.020  1.417
 NC5  C85  H85   single    0.930  0.020  1.080
 NC5  C54  N52   single    1.363  0.020  1.363
 NC5  N52  HN52  single    0.860  0.020  1.020
 NC5  O84  C54   double    1.217  0.020  1.217
 NC5  C54  C55   single    1.513  0.020  1.513
 NC5  C58  C55   single    1.526  0.020  1.526
 NC5  C55  H55   single    0.970  0.020  1.090
 NC5  C55  H55A  single    0.970  0.020  1.090
 NC5  C58  N61   single    1.448  0.020  1.448
 NC5  C58  H58   single    0.970  0.020  1.090
 NC5  C58  H58A  single    0.970  0.020  1.090
 NC5  C63  N61   single    1.463  0.020  1.463
 NC5  N61  C75   single    1.454  0.020  1.454
 NC5  C77  C63   single    1.538  0.020  1.538
 NC5  C63  C66   single    1.529  0.020  1.529
 NC5  C63  H63   single    0.970  0.020  1.090
 NC5  C80  C77   single    1.524  0.020  1.524
 NC5  C77  H77   single    0.970  0.020  1.090
 NC5  C77  H77A  single    0.970  0.020  1.090
 NC5  C80  H80   single    0.970  0.020  1.090
 NC5  C80  H80A  single    0.970  0.020  1.090
 NC5  C80  H80B  single    0.970  0.020  1.090
 NC5  C66  C69   single    1.523  0.020  1.523
 NC5  C66  H66   single    0.970  0.020  1.090
 NC5  C66  H66A  single    0.970  0.020  1.090
 NC5  C69  C72   single    1.523  0.020  1.523
 NC5  C69  H69   single    0.970  0.020  1.090
 NC5  C69  H69A  single    0.970  0.020  1.090
 NC5  C75  C72   single    1.521  0.020  1.521
 NC5  C72  H72   single    0.970  0.020  1.090
 NC5  C72  H72A  single    0.970  0.020  1.090
 NC5  C75  H75   single    0.970  0.020  1.090
 NC5  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
 NC5  N7    C9   C10   113.91  3.000
 NC5  N7    C9   O39   123.72  3.000
 NC5  C10   C9   O39   122.35  3.000
 NC5  H10A  C10  H10   106.11  3.000
 NC5  H10A  C10  C13   108.62  3.000
 NC5  H10   C10  C13   111.71  3.000
 NC5  H10A  C10  C9    107.07  3.000
 NC5  H10   C10  C9    110.64  3.000
 NC5  C13   C10  C9    112.36  3.000
 NC5  H13A  C13  H13   106.11  3.000
 NC5  H13A  C13  N16   111.70  3.000
 NC5  H13   C13  N16   109.86  3.000
 NC5  H13A  C13  C10   109.86  3.000
 NC5  H13   C13  C10   107.65  3.000
 NC5  N16   C13  C10   111.44  3.000
 NC5  C36   N16  C18   111.91  3.000
 NC5  C36   N16  C13   110.04  3.000
 NC5  C18   N16  C13   114.15  3.000
 NC5  H18   C18  C27   107.04  3.000
 NC5  H18   C18  C20   107.05  3.000
 NC5  C27   C18  C20   109.63  3.000
 NC5  H18   C18  N16   110.18  3.000
 NC5  C20   C18  N16   112.91  3.000
 NC5  C27   C18  N16   109.82  3.000
 NC5  H20A  C20  H20   104.87  3.000
 NC5  H20A  C20  C23   109.36  3.000
 NC5  H20   C20  C23   109.37  3.000
 NC5  H20A  C20  C18   106.84  3.000
 NC5  H20   C20  C18   110.68  3.000
 NC5  C23   C20  C18   115.18  3.000
 NC5  H23B  C23  H23A  107.43  3.000
 NC5  H23B  C23  H23   107.42  3.000
 NC5  H23A  C23  H23   107.32  3.000
 NC5  H23B  C23  C20   111.97  3.000
 NC5  H23A  C23  C20   111.99  3.000
 NC5  H23   C23  C20   110.46  3.000
 NC5  H27A  C27  H27   106.83  3.000
 NC5  H27A  C27  C30   110.38  3.000
 NC5  H27   C27  C30   109.18  3.000
 NC5  H27A  C27  C18   108.37  3.000
 NC5  H27   C27  C18   109.36  3.000
 NC5  C30   C27  C18   112.54  3.000
 NC5  H30A  C30  H30   106.71  3.000
 NC5  H30A  C30  C33   109.36  3.000
 NC5  H30   C30  C33   111.18  3.000
 NC5  H30A  C30  C27   109.51  3.000
 NC5  H30   C30  C27   110.59  3.000
 NC5  C33   C30  C27   109.45  3.000
 NC5  H33A  C33  H33   107.10  3.000
 NC5  H33A  C33  C36   109.18  3.000
 NC5  H33   C33  C36   109.44  3.000
 NC5  H33A  C33  C30   111.18  3.000
 NC5  H33   C33  C30   110.06  3.000
 NC5  C36   C33  C30   109.83  3.000
 NC5  H36A  C36  H36   106.29  3.000
 NC5  H36A  C36  C33   109.31  3.000
 NC5  H36   C36  C33   108.92  3.000
 NC5  H36A  C36  N16   108.82  3.000
 NC5  H36   C36  N16   110.78  3.000
 NC5  C33   C36  N16   112.51  3.000
 NC5  HN7   N7   C6    114.62  3.000
 NC5  HN7   N7   C9    115.80  3.000
 NC5  C6    N7   C9    129.46  3.000
 NC5  C4    C6   C40   119.91  3.000
 NC5  C40   C6   N7    122.46  3.000
 NC5  C4    C6   N7    117.60  3.000
 NC5  H40   C40  C42   119.59  3.000
 NC5  H40   C40  C6    120.60  3.000
 NC5  C42   C40  C6    119.80  3.000
 NC5  H42   C42  C44   118.79  3.000
 NC5  H42   C42  C40   119.56  3.000
 NC5  C44   C42  C40   121.65  3.000
 NC5  H4    C4   C3    117.92  3.000
 NC5  H4    C4   C6    120.66  3.000
 NC5  C3    C4   C6    121.42  3.000
 NC5  C44   C3   N1    122.75  3.000
 NC5  C44   C3   C4    118.41  3.000
 NC5  N1    C3   C4    118.84  3.000
 NC5  C87   N1   C3    118.76  3.000
 NC5  C45   C44  C3    118.06  3.000
 NC5  C45   C44  C42   123.13  3.000
 NC5  C3    C44  C42   118.81  3.000
 NC5  H45   C45  C2    120.18  3.000
 NC5  H45   C45  C44   120.19  3.000
 NC5  C2    C45  C44   119.63  3.000
 NC5  C87   C2   C47   118.77  3.000
 NC5  C47   C2   C45   123.11  3.000
 NC5  C87   C2   C45   118.12  3.000
 NC5  H47   C47  C49   119.52  3.000
 NC5  H47   C47  C2    118.79  3.000
 NC5  C49   C47  C2    121.70  3.000
 NC5  H49   C49  C51   120.50  3.000
 NC5  H49   C49  C47   119.68  3.000
 NC5  C51   C49  C47   119.83  3.000
 NC5  N52   C51  C85   117.45  3.000
 NC5  N52   C51  C49   122.74  3.000
 NC5  C85   C51  C49   119.81  3.000
 NC5  H85   C85  C87   117.88  3.000
 NC5  H85   C85  C51   120.66  3.000
 NC5  C87   C85  C51   121.45  3.000
 NC5  C85   C87  C2    118.45  3.000
 NC5  C85   C87  N1    118.87  3.000
 NC5  C2    C87  N1    122.68  3.000
 NC5  HN52  N52  C54   115.54  3.000
 NC5  HN52  N52  C51   114.43  3.000
 NC5  C54   N52  C51   129.96  3.000
 NC5  C55   C54  O84   122.14  3.000
 NC5  C55   C54  N52   114.01  3.000
 NC5  O84   C54  N52   123.83  3.000
 NC5  H55A  C55  H55   106.34  3.000
 NC5  H55A  C55  C58   109.05  3.000
 NC5  H55   C55  C58   111.16  3.000
 NC5  H55A  C55  C54   107.60  3.000
 NC5  H55   C55  C54   110.62  3.000
 NC5  C58   C55  C54   111.84  3.000
 NC5  H58A  C58  H58   106.33  3.000
 NC5  H58A  C58  N61   112.67  3.000
 NC5  H58   C58  N61   108.29  3.000
 NC5  H58A  C58  C55   109.22  3.000
 NC5  H58   C58  C55   108.22  3.000
 NC5  N61   C58  C55   111.86  3.000
 NC5  C75   N61  C63   113.40  3.000
 NC5  C75   N61  C58   113.18  3.000
 NC5  C63   N61  C58   113.42  3.000
 NC5  H63   C63  C66   107.16  3.000
 NC5  H63   C63  C77   106.57  3.000
 NC5  C66   C63  C77   113.29  3.000
 NC5  H63   C63  N61   106.27  3.000
 NC5  C66   C63  N61   108.73  3.000
 NC5  C77   C63  N61   114.33  3.000
 NC5  H77A  C77  H77   105.84  3.000
 NC5  H77A  C77  C80   109.54  3.000
 NC5  H77   C77  C80   108.41  3.000
 NC5  H77A  C77  C63   110.93  3.000
 NC5  H77   C77  C63   108.42  3.000
 NC5  C80   C77  C63   113.39  3.000
 NC5  H80B  C80  H80A  107.22  3.000
 NC5  H80B  C80  H80   107.51  3.000
 NC5  H80A  C80  H80   107.45  3.000
 NC5  H80B  C80  C77   112.37  3.000
 NC5  H80A  C80  C77   110.97  3.000
 NC5  H80   C80  C77   111.09  3.000
 NC5  H66A  C66  H66   106.34  3.000
 NC5  H66A  C66  C69   110.89  3.000
 NC5  H66   C66  C69   109.07  3.000
 NC5  H66A  C66  C63   110.06  3.000
 NC5  H66   C66  C63   108.12  3.000
 NC5  C69   C66  C63   112.14  3.000
 NC5  H69A  C69  H69   106.30  3.000
 NC5  H69A  C69  C72   109.63  3.000
 NC5  H69   C69  C72   110.58  3.000
 NC5  H69A  C69  C66   110.29  3.000
 NC5  H69   C69  C66   110.21  3.000
 NC5  C72   C69  C66   109.78  3.000
 NC5  H72A  C72  H72   106.98  3.000
 NC5  H72A  C72  C75   109.33  3.000
 NC5  H72   C72  C75   109.00  3.000
 NC5  H72A  C72  C69   110.97  3.000
 NC5  H72   C72  C69   109.55  3.000
 NC5  C75   C72  C69   110.90  3.000
 NC5  H75A  C75  H75   106.05  3.000
 NC5  H75A  C75  C72   109.02  3.000
 NC5  H75   C75  C72   109.33  3.000
 NC5  H75A  C75  N61   108.84  3.000
 NC5  H75   C75  N61   112.21  3.000
 NC5  C72   C75  N61   111.22  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
 NC5  CONST_01  N1    C3   C4   C6    180.00   0.0  0
 NC5  CONST_02  C44   C3   C4   C6      0.00   0.0  0
 NC5  CONST_03  C44   C42  C40  C6      0.00   0.0  0
 NC5  CONST_04  C3    C4   C6   C40     0.00   0.0  0
 NC5  CONST_05  C3    C44  C42  C40     0.00   0.0  0
 NC5  CONST_06  C45   C44  C42  C40   180.00   0.0  0
 NC5  CONST_07  C4    C6   C40  C42     0.00   0.0  0
 NC5  CONST_08  C4    C3   C44  C42     0.00   0.0  0
 NC5  CONST_09  N1    C3   C44  C42   180.00   0.0  0
 NC5  CONST_10  C2    C45  C44  C42   180.00   0.0  0
 NC5  CONST_11  C87   N1   C3   C4    180.00   0.0  0
 NC5  CONST_12  C45   C44  C3   C4    180.00   0.0  0
 NC5  CONST_13  C2    C87  N1   C3      0.00   0.0  0
 NC5  CONST_14  C85   C87  N1   C3    180.00   0.0  0
 NC5  CONST_15  C2    C45  C44  C3      0.00   0.0  0
 NC5  CONST_16  C45   C44  C3   N1      0.00   0.0  0
 NC5  CONST_17  C45   C2   C87  N1      0.00   0.0  0
 NC5  CONST_18  C47   C2   C87  N1    180.00   0.0  0
 NC5  CONST_19  C51   C85  C87  N1    180.00   0.0  0
 NC5  CONST_20  C87   N1   C3   C44     0.00   0.0  0
 NC5  CONST_21  C87   C2   C45  C44     0.00   0.0  0
 NC5  CONST_22  C47   C2   C45  C44   180.00   0.0  0
 NC5  CONST_23  C85   C87  C2   C45   180.00   0.0  0
 NC5  CONST_24  C49   C47  C2   C45   180.00   0.0  0
 NC5  CONST_25  C51   C85  C87  C2      0.00   0.0  0
 NC5  CONST_26  C51   C49  C47  C2      0.00   0.0  0
 NC5  CONST_27  C85   C87  C2   C47     0.00   0.0  0
 NC5  CONST_28  C85   C51  C49  C47     0.00   0.0  0
 NC5  CONST_29  C87   C2   C47  C49     0.00   0.0  0
 NC5  CONST_30  C87   C85  C51  C49     0.00   0.0  0
 NC5  CONST_31  C3    C4   C6   N7    180.00   0.0  0
 NC5  CONST_32  C42   C40  C6   N7    180.00   0.0  0
 NC5  CONST_33  N52   C51  C49  C47   180.00   0.0  0
 NC5  CONST_34  N52   C51  C85  C87   180.00   0.0  0
 NC5  CONST_35  H42   C42  C40  C6    180.00   0.0  0
 NC5  CONST_36  H4    C4   C6   C40   180.00   0.0  0
 NC5  CONST_37  H45   C45  C44  C42     0.00   0.0  0
 NC5  CONST_38  H40   C40  C6   C4    180.00   0.0  0
 NC5  CONST_39  H85   C85  C87  N1      0.00   0.0  0
 NC5  CONST_40  H47   C47  C2   C45     0.00   0.0  0
 NC5  CONST_41  H49   C49  C47  C2    180.00   0.0  0
 NC5  CONST_44  C54   N52  C51  C49     0.00   0.0  0
 NC5  CONST_45  C54   N52  C51  C85   180.00   0.0  0
 NC5  CONST_46  HN7   N7   C6   C40   180.00   0.0  0
 NC5  CONST_47  HN52  N52  C51  C49   180.00   0.0  0
 NC5  CONST_48  C6    N7   C9   O39     0.00   0.0  0
 NC5  CONST_49  C6    N7   C9   C10   180.00   0.0  0
 NC5  CONST_50  O84   C54  N52  C51     0.00   0.0  0
 NC5  CONST_51  C55   C54  N52  C51   180.00   0.0  0
 NC5  Var_01    C30   C33  C36  N16    57.09  30.0  1
 NC5  Var_02    C33   C36  N16  C18   -58.97  30.0  1
 NC5  Var_03    C33   C30  C27  C18    54.44  30.0  1
 NC5  Var_04    C36   C33  C30  C27   -53.82  30.0  1
 NC5  Var_05    C69   C72  C75  N61    54.91  30.0  1
 NC5  Var_06    C72   C75  N61  C63   -58.92  30.0  1
 NC5  Var_07    C72   C69  C66  C63    54.41  30.0  1
 NC5  Var_08    C75   C72  C69  C66   -52.71  30.0  1
 NC5  Var_09    C18   N16  C13  C10   153.42  30.0  1
 NC5  Var_10    C63   N61  C58  C55   150.29  30.0  3
 NC5  Var_11    N16   C13  C10  C9   -173.61  30.0  1
 NC5  Var_12    N61   C58  C55  C54  -175.10  30.0  2
 NC5  Var_13    H23   C23  C20  C18  -174.22  30.0  3
 NC5  Var_14    H80   C80  C77  C63    51.70  30.0  3
 NC5  Var_15    C13   C10  C9   O39    34.73  30.0  1
 NC5  Var_16    C58   C55  C54  N52  -148.73  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
 NC5  chir_01  C18  N16  C27  C20  negativ
 NC5  chir_02  C63  N61  C77  C66  negativ

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
 NC5  plan-1  O39   0.020
 NC5  plan-1  C9    0.020
 NC5  plan-1  C10   0.020
 NC5  plan-1  N7    0.020
 NC5  plan-1  C6    0.020
 NC5  plan-1  HN7   0.020
 NC5  plan-2  N7    0.020
 NC5  plan-2  C6    0.020
 NC5  plan-2  C40   0.020
 NC5  plan-2  C42   0.020
 NC5  plan-2  C4    0.020
 NC5  plan-2  C3    0.020
 NC5  plan-2  N1    0.020
 NC5  plan-2  C44   0.020
 NC5  plan-2  C45   0.020
 NC5  plan-2  C2    0.020
 NC5  plan-2  C47   0.020
 NC5  plan-2  C49   0.020
 NC5  plan-2  C51   0.020
 NC5  plan-2  C85   0.020
 NC5  plan-2  C87   0.020
 NC5  plan-2  N52   0.020
 NC5  plan-2  H40   0.020
 NC5  plan-2  H42   0.020
 NC5  plan-2  H4    0.020
 NC5  plan-2  H45   0.020
 NC5  plan-2  H47   0.020
 NC5  plan-2  H49   0.020
 NC5  plan-2  H85   0.020
 NC5  plan-3  C51   0.020
 NC5  plan-3  N52   0.020
 NC5  plan-3  C54   0.020
 NC5  plan-3  O84   0.020
 NC5  plan-3  C55   0.020
 NC5  plan-3  HN52  0.020

