# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 10:22:16 2020
#   Inital geometry file: a 180 line input string
#   Ligand name: N,N'-acridine-3,6-diylbis{3-[(3R)-3-methylpiperidin-1-yl]propanamide}
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1CCCN(CCC(=O)Nc2ccc3cc4ccc(NC(=O)CCN5CCC[C@@H](C)C5)cc4nc3c2)C1
#
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
 NCL  NCL  N,N'-acridine-3,6-diylbis{3-[(3R)-3-methylpiperidin-1-yl]propanamide}  ligand  79  38  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NCL
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
 NCL  O39   O  O     0  -0.461    6.4909  -1.9512   1.0788
 NCL  C9    C  C     0   0.565    6.1169  -1.0586   0.3433
 NCL  C10   C  CH2   0  -0.625    7.0482  -0.0226  -0.2464
 NCL  C13   C  CH2   0  -0.244    8.5137  -0.2839   0.0691
 NCL  N16   N  NT    0  -0.417    9.3500   0.8460  -0.2833
 NCL  C18   C  CH2   0  -0.270   10.6536   0.7661   0.3538
 NCL  C27   C  CH1   0  -0.250   11.4570   2.0491   0.1550
 NCL  C20   C  CH3   0  -0.655   10.8305   3.2265   0.8963
 NCL  C30   C  CH2   0  -0.429   11.6091   2.3192  -1.3433
 NCL  C33   C  CH2   0  -0.440   10.2582   2.2885  -2.0479
 NCL  C36   C  CH2   0  -0.285    9.4976   1.0124  -1.7191
 NCL  N7    N  NH1   0  -0.752    4.8161  -0.8698  -0.0262
 NCL  C6    C  CR6   0   0.399    3.6608  -1.5174   0.4020
 NCL  C4    C  CR16  0  -0.439    2.4570  -0.9510   0.0667
 NCL  C3    C  CR66  0   0.221    1.2294  -1.5357   0.4635
 NCL  N1    N  N     0  -0.498    0.0913  -0.9309   0.1221
 NCL  C40   C  CR16  0  -0.313    3.6898  -2.7345   1.1509
 NCL  C42   C  CR16  0  -0.300    2.5249  -3.3148   1.5436
 NCL  C44   C  CR66  0   0.085    1.2643  -2.7444   1.2269
 NCL  C45   C  CR16  0  -0.241    0.0557  -3.3005   1.6243
 NCL  C2    C  CR66  0   0.085   -1.1350  -2.6747   1.2794
 NCL  C47   C  CR16  0  -0.299   -2.4114  -3.1707   1.6524
 NCL  C49   C  CR16  0  -0.315   -3.5570  -2.5249   1.3084
 NCL  C87   C  CR66  0   0.221   -1.0638  -1.4694   0.5134
 NCL  C85   C  CR16  0  -0.440   -2.2718  -0.8159   0.1673
 NCL  C51   C  CR6   0   0.399   -3.4912  -1.3130   0.5531
 NCL  N52   N  NH1   0  -0.754   -4.6239  -0.5981   0.1738
 NCL  C54   C  C     0   0.570   -5.9302  -0.7664   0.5309
 NCL  O84   O  O     0  -0.461   -6.3308  -1.6771   1.2294
 NCL  C55   C  CH2   0  -0.631   -6.8346   0.3151  -0.0203
 NCL  C58   C  CH2   0  -0.244   -8.3094   0.0175   0.2008
 NCL  N61   N  NT    0  -0.424   -9.1598   1.1567  -0.0895
 NCL  C63   C  CH2   0  -0.248  -10.5078   0.9137   0.3966
 NCL  C66   C  CH1   0  -0.247  -11.4208   2.1219   0.2215
 NCL  C77   C  CH3   0  -0.658  -12.8187   1.8128   0.7387
 NCL  C69   C  CH2   0  -0.419  -11.4373   2.5417  -1.2446
 NCL  C72   C  CH2   0  -0.438  -10.0189   2.7393  -1.7581
 NCL  C75   C  CH2   0  -0.286   -9.1710   1.5037  -1.5014
 NCL  H10   H  HCH2  0   0.278    6.8697   0.0278  -1.3239
 NCL  H10A  H  HCH2  0   0.280    6.7669   0.9574   0.1529
 NCL  H13   H  HCH2  0   0.235    8.6139  -0.4500   1.1434
 NCL  H13A  H  HCH2  0   0.197    8.8458  -1.2143  -0.4209
 NCL  H18   H  HCH2  0   0.228   10.5092   0.5859   1.4225
 NCL  H18A  H  HCH2  0   0.191   11.2360  -0.0902  -0.0334
 NCL  H27   H  HCH1  0   0.227   12.4519   1.8727   0.5770
 NCL  H20   H  HCH3  0   0.221   10.7708   3.0261   1.9680
 NCL  H20A  H  HCH3  0   0.220   11.4252   4.1325   0.7653
 NCL  H20B  H  HCH3  0   0.222    9.8197   3.4339   0.5461
 NCL  H30   H  HCH2  0   0.225   12.1075   3.2775  -1.5111
 NCL  H30A  H  HCH2  0   0.216   12.2566   1.5516  -1.7804
 NCL  H33   H  HCH2  0   0.218    9.6540   3.1499  -1.7515
 NCL  H33A  H  HCH2  0   0.230   10.3912   2.3587  -3.1298
 NCL  H36   H  HCH2  0   0.181   10.0219   0.1465  -2.1642
 NCL  H36A  H  HCH2  0   0.235    8.5129   1.0560  -2.1881
 NCL  HN7   H  HNH1  0   0.422    4.6489  -0.0705  -0.6200
 NCL  H4    H  HCR6  0   0.268    2.4185  -0.0308  -0.5051
 NCL  H40   H  HCR6  0   0.287    4.6294  -3.1959   1.4031
 NCL  H42   H  HCR6  0   0.266    2.5528  -4.2360   2.1126
 NCL  H45   H  HCR6  0   0.271    0.0422  -4.2154   2.2064
 NCL  H47   H  HCR6  0   0.266   -2.4675  -4.0871   2.2271
 NCL  H49   H  HCR6  0   0.289   -4.5092  -2.9302   1.6047
 NCL  H85   H  HCR6  0   0.268   -2.2051   0.1000  -0.4085
 NCL  HN52  H  HNH1  0   0.422   -4.4334   0.2103  -0.4006
 NCL  H55   H  HCH2  0   0.283   -6.5757   1.2599   0.4697
 NCL  H55A  H  HCH2  0   0.277   -6.6036   0.4520  -1.0799
 NCL  H58   H  HCH2  0   0.197   -8.6019  -0.8705  -0.3849
 NCL  H58A  H  HCH2  0   0.237   -8.4582  -0.2455   1.2499
 NCL  H63   H  HCH2  0   0.176  -10.9689   0.0469  -0.1146
 NCL  H63A  H  HCH2  0   0.230  -10.4493   0.6523   1.4571
 NCL  H66   H  HCH1  0   0.214  -11.0011   2.9461   0.8115
 NCL  H77   H  HCH3  0   0.225  -12.8033   1.5263   1.7918
 NCL  H77A  H  HCH3  0   0.229  -13.4757   2.6780   0.6400
 NCL  H77B  H  HCH3  0   0.215  -13.2688   0.9908   0.1771
 NCL  H69   H  HCH2  0   0.205  -11.9335   1.7601  -1.8332
 NCL  H69A  H  HCH2  0   0.228  -12.0282   3.4524  -1.3744
 NCL  H72   H  HCH2  0   0.230  -10.0195   2.9597  -2.8278
 NCL  H72A  H  HCH2  0   0.215   -9.5608   3.5971  -1.2564
 NCL  H75   H  HCH2  0   0.237   -8.1500   1.6973  -1.8347
 NCL  H75A  H  HCH2  0   0.183   -9.5494   0.6640  -2.1138

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
 NCL  O39  C9    double    1.216  0.020  1.216
 NCL  N7   C9    single    1.365  0.020  1.365
 NCL  C9   C10   single    1.513  0.020  1.513
 NCL  C10  C13   single    1.522  0.020  1.522
 NCL  C10  H10   single    0.970  0.020  1.090
 NCL  C10  H10A  single    0.970  0.020  1.090
 NCL  C13  N16   single    1.449  0.020  1.449
 NCL  C13  H13   single    0.970  0.020  1.090
 NCL  C13  H13A  single    0.970  0.020  1.090
 NCL  N16  C18   single    1.453  0.020  1.453
 NCL  N16  C36   single    1.453  0.020  1.453
 NCL  C18  C27   single    1.527  0.020  1.527
 NCL  C18  H18   single    0.970  0.020  1.090
 NCL  C18  H18A  single    0.970  0.020  1.090
 NCL  C20  C27   single    1.526  0.020  1.526
 NCL  C27  C30   single    1.530  0.020  1.530
 NCL  C27  H27   single    0.970  0.020  1.090
 NCL  C20  H20   single    0.970  0.020  1.090
 NCL  C20  H20A  single    0.970  0.020  1.090
 NCL  C20  H20B  single    0.970  0.020  1.090
 NCL  C33  C30   single    1.524  0.020  1.524
 NCL  C30  H30   single    0.970  0.020  1.090
 NCL  C30  H30A  single    0.970  0.020  1.090
 NCL  C36  C33   single    1.522  0.020  1.522
 NCL  C33  H33   single    0.970  0.020  1.090
 NCL  C33  H33A  single    0.970  0.020  1.090
 NCL  C36  H36   single    0.970  0.020  1.090
 NCL  C36  H36A  single    0.970  0.020  1.090
 NCL  C6   N7    single    1.392  0.020  1.392
 NCL  N7   HN7   single    0.860  0.020  1.020
 NCL  C40  C6    aromatic  1.429  0.020  1.429
 NCL  C4   C6    aromatic  1.372  0.020  1.372
 NCL  C3   C4    aromatic  1.416  0.020  1.416
 NCL  C4   H4    single    0.930  0.020  1.080
 NCL  C44  C3    aromatic  1.430  0.020  1.430
 NCL  N1   C3    aromatic  1.333  0.020  1.333
 NCL  C87  N1    aromatic  1.333  0.020  1.333
 NCL  C42  C40   aromatic  1.359  0.020  1.359
 NCL  C40  H40   single    0.930  0.020  1.080
 NCL  C44  C42   aromatic  1.419  0.020  1.419
 NCL  C42  H42   single    0.930  0.020  1.080
 NCL  C45  C44   aromatic  1.388  0.020  1.388
 NCL  C2   C45   aromatic  1.389  0.020  1.389
 NCL  C45  H45   single    0.930  0.020  1.080
 NCL  C47  C2    aromatic  1.419  0.020  1.419
 NCL  C2   C87   aromatic  1.430  0.020  1.430
 NCL  C49  C47   aromatic  1.359  0.020  1.359
 NCL  C47  H47   single    0.930  0.020  1.080
 NCL  C49  C51   aromatic  1.429  0.020  1.429
 NCL  C49  H49   single    0.930  0.020  1.080
 NCL  C85  C87   aromatic  1.416  0.020  1.416
 NCL  C51  C85   aromatic  1.372  0.020  1.372
 NCL  C85  H85   single    0.930  0.020  1.080
 NCL  N52  C51   single    1.392  0.020  1.392
 NCL  N52  C54   single    1.365  0.020  1.365
 NCL  N52  HN52  single    0.860  0.020  1.020
 NCL  C55  C54   single    1.514  0.020  1.514
 NCL  C54  O84   double    1.216  0.020  1.216
 NCL  C55  C58   single    1.521  0.020  1.521
 NCL  C55  H55   single    0.970  0.020  1.090
 NCL  C55  H55A  single    0.970  0.020  1.090
 NCL  N61  C58   single    1.451  0.020  1.451
 NCL  C58  H58   single    0.970  0.020  1.090
 NCL  C58  H58A  single    0.970  0.020  1.090
 NCL  C63  N61   single    1.453  0.020  1.453
 NCL  N61  C75   single    1.454  0.020  1.454
 NCL  C66  C63   single    1.524  0.020  1.524
 NCL  C63  H63   single    0.970  0.020  1.090
 NCL  C63  H63A  single    0.970  0.020  1.090
 NCL  C77  C66   single    1.522  0.020  1.522
 NCL  C66  C69   single    1.525  0.020  1.525
 NCL  C66  H66   single    0.970  0.020  1.090
 NCL  C77  H77   single    0.970  0.020  1.090
 NCL  C77  H77A  single    0.970  0.020  1.090
 NCL  C77  H77B  single    0.970  0.020  1.090
 NCL  C69  C72   single    1.521  0.020  1.521
 NCL  C69  H69   single    0.970  0.020  1.090
 NCL  C69  H69A  single    0.970  0.020  1.090
 NCL  C72  C75   single    1.520  0.020  1.520
 NCL  C72  H72   single    0.970  0.020  1.090
 NCL  C72  H72A  single    0.970  0.020  1.090
 NCL  C75  H75   single    0.970  0.020  1.090
 NCL  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
 NCL  N7    C9   C10   112.73  3.000
 NCL  C10   C9   O39   123.32  3.000
 NCL  N7    C9   O39   123.95  3.000
 NCL  H10A  C10  H10   106.03  3.000
 NCL  H10A  C10  C13   108.99  3.000
 NCL  H10   C10  C13   111.69  3.000
 NCL  H10A  C10  C9    108.22  3.000
 NCL  H10   C10  C9    108.38  3.000
 NCL  C13   C10  C9    113.24  3.000
 NCL  H13A  C13  H13   106.34  3.000
 NCL  H13A  C13  N16   112.08  3.000
 NCL  H13   C13  N16   107.75  3.000
 NCL  H13A  C13  C10   110.04  3.000
 NCL  H13   C13  C10   108.58  3.000
 NCL  N16   C13  C10   111.81  3.000
 NCL  C36   N16  C18   110.39  3.000
 NCL  C36   N16  C13   112.84  3.000
 NCL  C18   N16  C13   111.61  3.000
 NCL  H18A  C18  H18   106.51  3.000
 NCL  H18A  C18  C27   109.15  3.000
 NCL  H18   C18  C27   109.59  3.000
 NCL  H18A  C18  N16   111.20  3.000
 NCL  H18   C18  N16   108.61  3.000
 NCL  C27   C18  N16   111.64  3.000
 NCL  H27   C27  C30   108.39  3.000
 NCL  H27   C27  C20   108.07  3.000
 NCL  C30   C27  C20   112.35  3.000
 NCL  H27   C27  C18   107.01  3.000
 NCL  C30   C27  C18   109.16  3.000
 NCL  C20   C27  C18   111.66  3.000
 NCL  H20B  C20  H20A  107.99  3.000
 NCL  H20B  C20  H20   107.44  3.000
 NCL  H20A  C20  H20   107.45  3.000
 NCL  H20B  C20  C27   111.81  3.000
 NCL  H20A  C20  C27   111.01  3.000
 NCL  H20   C20  C27   110.96  3.000
 NCL  H30A  C30  H30   106.47  3.000
 NCL  H30A  C30  C33   108.99  3.000
 NCL  H30   C30  C33   110.54  3.000
 NCL  H30A  C30  C27   109.02  3.000
 NCL  H30   C30  C27   110.52  3.000
 NCL  C33   C30  C27   111.17  3.000
 NCL  H33A  C33  H33   106.57  3.000
 NCL  H33A  C33  C36   109.20  3.000
 NCL  H33   C33  C36   109.02  3.000
 NCL  H33A  C33  C30   110.41  3.000
 NCL  H33   C33  C30   110.41  3.000
 NCL  C36   C33  C30   111.11  3.000
 NCL  H36A  C36  H36   106.62  3.000
 NCL  H36A  C36  C33   108.95  3.000
 NCL  H36   C36  C33   109.43  3.000
 NCL  H36A  C36  N16   109.73  3.000
 NCL  H36   C36  N16   110.87  3.000
 NCL  C33   C36  N16   111.12  3.000
 NCL  HN7   N7   C6    114.32  3.000
 NCL  HN7   N7   C9    115.24  3.000
 NCL  C6    N7   C9    130.02  3.000
 NCL  C40   C6   C4    119.82  3.000
 NCL  C4    C6   N7    117.45  3.000
 NCL  C40   C6   N7    122.72  3.000
 NCL  H4    C4   C3    117.86  3.000
 NCL  H4    C4   C6    120.70  3.000
 NCL  C3    C4   C6    121.44  3.000
 NCL  C44   C3   N1    122.75  3.000
 NCL  N1    C3   C4    118.74  3.000
 NCL  C44   C3   C4    118.51  3.000
 NCL  C87   N1   C3    118.76  3.000
 NCL  H40   C40  C42   119.82  3.000
 NCL  H40   C40  C6    120.35  3.000
 NCL  C42   C40  C6    119.83  3.000
 NCL  H42   C42  C44   118.81  3.000
 NCL  H42   C42  C40   119.52  3.000
 NCL  C44   C42  C40   121.67  3.000
 NCL  C45   C44  C42   123.25  3.000
 NCL  C45   C44  C3    118.04  3.000
 NCL  C42   C44  C3    118.71  3.000
 NCL  H45   C45  C2    120.19  3.000
 NCL  H45   C45  C44   120.15  3.000
 NCL  C2    C45  C44   119.66  3.000
 NCL  C87   C2   C47   118.69  3.000
 NCL  C87   C2   C45   118.05  3.000
 NCL  C47   C2   C45   123.26  3.000
 NCL  H47   C47  C49   119.51  3.000
 NCL  H47   C47  C2    118.79  3.000
 NCL  C49   C47  C2    121.70  3.000
 NCL  H49   C49  C51   120.36  3.000
 NCL  H49   C49  C47   119.80  3.000
 NCL  C51   C49  C47   119.84  3.000
 NCL  C85   C87  C2    118.52  3.000
 NCL  C85   C87  N1    118.74  3.000
 NCL  C2    C87  N1    122.74  3.000
 NCL  H85   C85  C51   120.68  3.000
 NCL  H85   C85  C87   117.85  3.000
 NCL  C51   C85  C87   121.47  3.000
 NCL  N52   C51  C85   117.41  3.000
 NCL  N52   C51  C49   122.81  3.000
 NCL  C85   C51  C49   119.78  3.000
 NCL  HN52  N52  C54   115.35  3.000
 NCL  HN52  N52  C51   114.36  3.000
 NCL  C54   N52  C51   130.11  3.000
 NCL  C55   C54  O84   123.20  3.000
 NCL  O84   C54  N52   123.93  3.000
 NCL  C55   C54  N52   112.87  3.000
 NCL  H55A  C55  H55   106.00  3.000
 NCL  H55A  C55  C58   111.74  3.000
 NCL  H55   C55  C58   109.45  3.000
 NCL  H55A  C55  C54   108.43  3.000
 NCL  H55   C55  C54   108.19  3.000
 NCL  C58   C55  C54   112.75  3.000
 NCL  H58A  C58  H58   106.26  3.000
 NCL  H58A  C58  N61   107.55  3.000
 NCL  H58   C58  N61   111.74  3.000
 NCL  H58A  C58  C55   108.61  3.000
 NCL  H58   C58  C55   109.72  3.000
 NCL  N61   C58  C55   112.69  3.000
 NCL  C75   N61  C63   110.95  3.000
 NCL  C75   N61  C58   112.72  3.000
 NCL  C63   N61  C58   110.21  3.000
 NCL  H63A  C63  H63   106.43  3.000
 NCL  H63A  C63  C66   109.44  3.000
 NCL  H63   C63  C66   108.55  3.000
 NCL  H63A  C63  N61   108.34  3.000
 NCL  H63   C63  N61   111.27  3.000
 NCL  C66   C63  N61   112.62  3.000
 NCL  H66   C66  C69   108.32  3.000
 NCL  H66   C66  C77   108.73  3.000
 NCL  C69   C66  C77   111.87  3.000
 NCL  H66   C66  C63   107.73  3.000
 NCL  C69   C66  C63   109.58  3.000
 NCL  C77   C66  C63   110.49  3.000
 NCL  H77B  C77  H77A  107.59  3.000
 NCL  H77B  C77  H77   107.71  3.000
 NCL  H77A  C77  H77   107.70  3.000
 NCL  H77B  C77  C66   110.88  3.000
 NCL  H77A  C77  C66   111.18  3.000
 NCL  H77   C77  C66   111.60  3.000
 NCL  H69A  C69  H69   106.58  3.000
 NCL  H69A  C69  C72   110.83  3.000
 NCL  H69   C69  C72   109.46  3.000
 NCL  H69A  C69  C66   110.44  3.000
 NCL  H69   C69  C66   108.94  3.000
 NCL  C72   C69  C66   110.49  3.000
 NCL  H72A  C72  H72   106.92  3.000
 NCL  H72A  C72  C75   109.04  3.000
 NCL  H72   C72  C75   109.24  3.000
 NCL  H72A  C72  C69   109.72  3.000
 NCL  H72   C72  C69   110.87  3.000
 NCL  C75   C72  C69   110.94  3.000
 NCL  H75A  C75  H75   106.60  3.000
 NCL  H75A  C75  C72   109.44  3.000
 NCL  H75   C75  C72   109.03  3.000
 NCL  H75A  C75  N61   111.04  3.000
 NCL  H75   C75  N61   109.37  3.000
 NCL  C72   C75  N61   111.23  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
 NCL  CONST_01  C44   C42  C40  C6      0.00   0.0  0
 NCL  CONST_02  C44   C3   C4   C6      0.00   0.0  0
 NCL  CONST_03  N1    C3   C4   C6    180.00   0.0  0
 NCL  CONST_04  C42   C40  C6   C4      0.00   0.0  0
 NCL  CONST_05  C42   C44  C3   C4      0.00   0.0  0
 NCL  CONST_06  C45   C44  C3   C4    180.00   0.0  0
 NCL  CONST_07  C87   N1   C3   C4    180.00   0.0  0
 NCL  CONST_08  C40   C6   C4   C3      0.00   0.0  0
 NCL  CONST_09  C40   C42  C44  C3      0.00   0.0  0
 NCL  CONST_10  C2    C45  C44  C3      0.00   0.0  0
 NCL  CONST_11  C2    C87  N1   C3      0.00   0.0  0
 NCL  CONST_12  C85   C87  N1   C3    180.00   0.0  0
 NCL  CONST_13  C42   C44  C3   N1    180.00   0.0  0
 NCL  CONST_14  C45   C44  C3   N1      0.00   0.0  0
 NCL  CONST_15  C45   C2   C87  N1      0.00   0.0  0
 NCL  CONST_16  C47   C2   C87  N1    180.00   0.0  0
 NCL  CONST_17  C51   C85  C87  N1    180.00   0.0  0
 NCL  CONST_18  C45   C44  C42  C40   180.00   0.0  0
 NCL  CONST_19  C2    C45  C44  C42   180.00   0.0  0
 NCL  CONST_20  C87   N1   C3   C44     0.00   0.0  0
 NCL  CONST_21  C47   C2   C45  C44   180.00   0.0  0
 NCL  CONST_22  C87   C2   C45  C44     0.00   0.0  0
 NCL  CONST_23  C49   C47  C2   C45   180.00   0.0  0
 NCL  CONST_24  C85   C87  C2   C45   180.00   0.0  0
 NCL  CONST_25  C51   C49  C47  C2      0.00   0.0  0
 NCL  CONST_26  C51   C85  C87  C2      0.00   0.0  0
 NCL  CONST_27  C85   C87  C2   C47     0.00   0.0  0
 NCL  CONST_28  C85   C51  C49  C47     0.00   0.0  0
 NCL  CONST_29  C87   C2   C47  C49     0.00   0.0  0
 NCL  CONST_30  C87   C85  C51  C49     0.00   0.0  0
 NCL  CONST_31  C42   C40  C6   N7    180.00   0.0  0
 NCL  CONST_32  C3    C4   C6   N7    180.00   0.0  0
 NCL  CONST_33  N52   C51  C49  C47   180.00   0.0  0
 NCL  CONST_34  N52   C51  C85  C87   180.00   0.0  0
 NCL  CONST_35  H42   C42  C40  C6    180.00   0.0  0
 NCL  CONST_36  H40   C40  C6   C4    180.00   0.0  0
 NCL  CONST_37  H45   C45  C44  C3    180.00   0.0  0
 NCL  CONST_38  H4    C4   C3   N1      0.00   0.0  0
 NCL  CONST_39  H85   C85  C87  N1      0.00   0.0  0
 NCL  CONST_40  H47   C47  C2   C45     0.00   0.0  0
 NCL  CONST_41  H49   C49  C47  C2    180.00   0.0  0
 NCL  CONST_42  C40   C6   N7   C9      0.00   0.0  0
 NCL  CONST_43  C4    C6   N7   C9    180.00   0.0  0
 NCL  CONST_44  C54   N52  C51  C49     0.00   0.0  0
 NCL  CONST_45  C54   N52  C51  C85   180.00   0.0  0
 NCL  CONST_46  HN7   N7   C6   C4      0.00   0.0  0
 NCL  CONST_47  HN52  N52  C51  C49   180.00   0.0  0
 NCL  CONST_48  C6    N7   C9   O39     0.00   0.0  0
 NCL  CONST_49  C6    N7   C9   C10   180.00   0.0  0
 NCL  CONST_50  C55   C54  N52  C51   180.00   0.0  0
 NCL  CONST_51  O84   C54  N52  C51     0.00   0.0  0
 NCL  Var_01    C30   C33  C36  N16    55.38  30.0  1
 NCL  Var_02    C33   C36  N16  C18   -60.30  30.0  1
 NCL  Var_03    C36   N16  C18  C27    62.16  30.0  1
 NCL  Var_04    C36   C33  C30  C27   -51.68  30.0  1
 NCL  Var_05    C69   C72  C75  N61   -56.46  30.0  1
 NCL  Var_06    C72   C75  N61  C63    58.53  30.0  1
 NCL  Var_07    C75   N61  C63  C66   -59.09  30.0  1
 NCL  Var_08    C75   C72  C69  C66    53.76  30.0  1
 NCL  Var_09    C18   N16  C13  C10   163.47  30.0  3
 NCL  Var_10    C63   N61  C58  C55  -168.22  30.0  2
 NCL  Var_11    N16   C13  C10  C9   -168.99  30.0  3
 NCL  Var_12    N61   C58  C55  C54   168.87  30.0  3
 NCL  Var_13    C13   C10  C9   O39     5.27  30.0  3
 NCL  Var_14    C58   C55  C54  N52   171.45  30.0  1

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
 NCL  chir_01  C27  C18  C20  C30  positiv
 NCL  chir_02  C66  C63  C77  C69  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
 NCL  plan-1  O39   0.020
 NCL  plan-1  C9    0.020
 NCL  plan-1  C10   0.020
 NCL  plan-1  N7    0.020
 NCL  plan-1  C6    0.020
 NCL  plan-1  HN7   0.020
 NCL  plan-2  N7    0.020
 NCL  plan-2  C6    0.020
 NCL  plan-2  C4    0.020
 NCL  plan-2  C3    0.020
 NCL  plan-2  N1    0.020
 NCL  plan-2  C40   0.020
 NCL  plan-2  C42   0.020
 NCL  plan-2  C44   0.020
 NCL  plan-2  C45   0.020
 NCL  plan-2  C2    0.020
 NCL  plan-2  C47   0.020
 NCL  plan-2  C49   0.020
 NCL  plan-2  C87   0.020
 NCL  plan-2  C85   0.020
 NCL  plan-2  C51   0.020
 NCL  plan-2  N52   0.020
 NCL  plan-2  H4    0.020
 NCL  plan-2  H40   0.020
 NCL  plan-2  H42   0.020
 NCL  plan-2  H45   0.020
 NCL  plan-2  H47   0.020
 NCL  plan-2  H49   0.020
 NCL  plan-2  H85   0.020
 NCL  plan-3  C51   0.020
 NCL  plan-3  N52   0.020
 NCL  plan-3  C54   0.020
 NCL  plan-3  O84   0.020
 NCL  plan-3  C55   0.020
 NCL  plan-3  HN52  0.020

