4N5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NAI | NAJ | doub | 1.29Å | 1.26Å | Aromatic |
| NAI | NAH | sing | 1.28Å | 1.32Å | Aromatic |
| NAJ | NAN | sing | 1.41Å | 1.30Å | Aromatic |
| NAH | CAF | doub | 1.31Å | 1.43Å | Aromatic |
| OAB | CAK | doub | 1.21Å | 1.22Å | |
| NAN | CAF | sing | 1.35Å | 1.51Å | Aromatic |
| NAN | CAM | sing | 1.40Å | 1.43Å | |
| CAG | CAM | doub | 1.38Å | 1.36Å | Aromatic |
| CAG | CAL | sing | 1.40Å | 1.49Å | Aromatic |
| CAK | CAA | sing | 1.51Å | 1.50Å | |
| CAK | CAL | sing | 1.47Å | 1.50Å | |
| CAM | CAE | sing | 1.39Å | 1.49Å | Aromatic |
| CAL | CAD | doub | 1.40Å | 1.37Å | Aromatic |
| CAE | CAC | doub | 1.38Å | 1.37Å | Aromatic |
| CAD | CAC | sing | 1.38Å | 1.49Å | Aromatic |
| CAA | HAB | sing | 1.09Å | 1.10Å | |
| CAA | HAC | sing | 1.09Å | 1.10Å | |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAG | HAH | sing | 1.08Å | 1.08Å | |
| CAD | HAE | sing | 1.08Å | 1.08Å | |
| CAC | HAD | sing | 1.08Å | 1.08Å | |
| CAE | HAF | sing | 1.08Å | 1.08Å | |
| CAF | S1 | sing | 1.76Å | 46.57Å | |
| S1 | C1 | sing | 1.81Å | 0.00Å | |
| C1 | C2 | sing | 1.51Å | 0.00Å | |
| C2 | C3 | sing | 1.38Å | 0.00Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 0.00Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 0.00Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 0.00Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 0.00Å | Aromatic |
| C7 | C2 | doub | 1.38Å | 0.00Å | Aromatic |
| C6 | CL1 | sing | 1.74Å | 0.00Å | |
| S1 | O1 | doub | 1.42Å | 0.00Å | |
| S1 | O2 | doub | 1.42Å | 0.00Å | |
| C1 | H1 | sing | 1.09Å | 0.00Å | |
| C1 | H2 | sing | 1.09Å | 0.00Å | |
| C3 | H3 | sing | 1.08Å | 0.00Å | |
| C4 | H4 | sing | 1.08Å | 0.00Å | |
| C5 | H5 | sing | 1.08Å | 0.00Å | |
| C7 | H6 | sing | 1.08Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NAJ | NAI | NAH | 113.5° | 110.2° |
| NAI | NAJ | NAN | 115.4° | 106.6° |
| NAI | NAH | CAF | 104.1° | 110.7° |
| NAJ | NAN | CAF | 101.4° | 105.2° |
| NAJ | NAN | CAM | 129.4° | 127.4° |
| NAH | CAF | NAN | 105.7° | 107.3° |
| NAH | CAF | S1 | 48.3° | 126.4° |
| OAB | CAK | CAA | 118.6° | 120.1° |
| OAB | CAK | CAL | 119.4° | 120.0° |
| CAF | NAN | CAM | 129.1° | 127.4° |
| NAN | CAF | S1 | 139.9° | 126.4° |
| NAN | CAM | CAG | 119.1° | 120.0° |
| NAN | CAM | CAE | 121.5° | 119.9° |
| CAM | CAG | CAL | 121.1° | 119.7° |
| CAG | CAM | CAE | 119.4° | 120.1° |
| CAM | CAG | HAH | 119.5° | 120.1° |
| CAG | CAL | CAK | 118.9° | 120.1° |
| CAG | CAL | CAD | 119.4° | 119.7° |
| CAL | CAG | HAH | 119.5° | 120.1° |
| CAA | CAK | CAL | 121.9° | 120.0° |
| CAK | CAA | HAB | 109.5° | 109.5° |
| CAK | CAA | HAC | 109.5° | 109.4° |
| CAK | CAA | HAA | 109.5° | 109.5° |
| CAK | CAL | CAD | 121.7° | 120.2° |
| CAM | CAE | CAC | 119.8° | 120.3° |
| CAM | CAE | HAF | 120.1° | 119.9° |
| CAL | CAD | CAC | 119.8° | 120.0° |
| CAL | CAD | HAE | 120.1° | 120.0° |
| CAE | CAC | CAD | 120.6° | 120.2° |
| CAE | CAC | HAD | 119.7° | 119.9° |
| CAC | CAE | HAF | 120.1° | 119.8° |
| CAC | CAD | HAE | 120.1° | 120.0° |
| CAD | CAC | HAD | 119.7° | 119.8° |
| HAB | CAA | HAC | 109.4° | 109.5° |
| HAB | CAA | HAA | 109.5° | 109.5° |
| HAC | CAA | HAA | 109.5° | 109.4° |
| CAF | S1 | C1 | 90.0° | 104.5° |
| CAF | S1 | O1 | 90.0° | 104.3° |
| CAF | S1 | O2 | 90.0° | 104.3° |
| S1 | C1 | C2 | 90.0° | 109.5° |
| C1 | S1 | O1 | 90.0° | 110.5° |
| C1 | S1 | O2 | 90.0° | 110.6° |
| S1 | C1 | H1 | 90.0° | 109.5° |
| S1 | C1 | H2 | 90.0° | 109.5° |
| C1 | C2 | C3 | 90.0° | 120.0° |
| C1 | C2 | C7 | 90.0° | 120.0° |
| C2 | C1 | H1 | 90.0° | 109.4° |
| C2 | C1 | H2 | 90.0° | 109.5° |
| C2 | C3 | C4 | 90.0° | 120.0° |
| C3 | C2 | C7 | 90.0° | 120.1° |
| C2 | C3 | H3 | 90.0° | 120.0° |
| C3 | C4 | C5 | 90.0° | 120.0° |
| C4 | C3 | H3 | 90.0° | 120.0° |
| C3 | C4 | H4 | 90.0° | 120.0° |
| C4 | C5 | C6 | 90.0° | 119.9° |
| C5 | C4 | H4 | 90.0° | 120.0° |
| C4 | C5 | H5 | 90.0° | 120.0° |
| C5 | C6 | C7 | 90.0° | 120.0° |
| C5 | C6 | CL1 | 90.0° | 120.0° |
| C6 | C5 | H5 | 90.0° | 120.0° |
| C6 | C7 | C2 | 90.0° | 120.0° |
| C7 | C6 | CL1 | 90.0° | 120.0° |
| C6 | C7 | H6 | 90.0° | 120.0° |
| C2 | C7 | H6 | 90.0° | 120.0° |
| O1 | S1 | O2 | 90.0° | 121.0° |
| H1 | C1 | H2 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAJ | NAI | NAH | CAF | 0.1° | 0.1° |
| NAI | NAJ | NAN | CAF | 0.5° | 0.0° |
| NAI | NAJ | NAN | CAM | 179.3° | 179.7° |
| NAH | NAI | NAJ | NAN | 0.3° | 0.1° |
| NAI | NAH | CAF | NAN | 0.4° | 0.1° |
| NAI | NAH | CAF | S1 | 145.0° | 179.7° |
| NAJ | NAN | CAF | NAH | 0.6° | 0.0° |
| NAJ | NAN | CAF | CAM | 178.8° | 179.7° |
| NAJ | NAN | CAM | CAG | 87.9° | 44.3° |
| NAJ | NAN | CAM | CAE | 91.5° | 135.7° |
| NAJ | NAN | CAF | S1 | 42.8° | 179.8° |
| NAH | CAF | NAN | S1 | 42.2° | 179.8° |
| NAH | CAF | NAN | CAM | 179.3° | 179.7° |
| NAH | CAF | S1 | C1 | 90.0° | 87.2° |
| NAH | CAF | S1 | O1 | 90.0° | 28.9° |
| NAH | CAF | S1 | O2 | 90.0° | 156.7° |
| OAB | CAK | CAL | CAG | 18.8° | 0.2° |
| OAB | CAK | CAA | CAL | 179.0° | 180.0° |
| OAB | CAK | CAL | CAD | 161.5° | 180.0° |
| OAB | CAK | CAA | HAB | 0.0° | 180.0° |
| OAB | CAK | CAA | HAC | 120.0° | 59.9° |
| OAB | CAK | CAA | HAA | 120.0° | 60.0° |
| CAF | NAN | CAM | CAG | 90.5° | 135.4° |
| CAF | NAN | CAM | CAE | 90.0° | 44.6° |
| NAN | CAF | S1 | C1 | 90.0° | 93.0° |
| NAN | CAF | S1 | O1 | 90.0° | 150.9° |
| NAN | CAF | S1 | O2 | 90.0° | 23.1° |
| NAN | CAM | CAG | CAE | 179.5° | 180.0° |
| NAN | CAM | CAG | CAL | 179.6° | 180.0° |
| NAN | CAM | CAE | CAC | 179.6° | 179.8° |
| NAN | CAM | CAG | HAH | 0.4° | 0.0° |
| NAN | CAM | CAE | HAF | 0.4° | 0.0° |
| CAM | NAN | CAF | S1 | 138.4° | 0.1° |
| CAM | CAG | CAL | HAH | 180.0° | 180.0° |
| CAM | CAG | CAL | CAK | 179.6° | 180.0° |
| CAM | CAG | CAL | CAD | 0.1° | 0.2° |
| CAG | CAM | CAE | CAC | 0.1° | 0.2° |
| CAG | CAM | CAE | HAF | 179.9° | 180.0° |
| CAG | CAL | CAK | CAA | 160.2° | 179.8° |
| CAG | CAL | CAK | CAD | 179.7° | 179.8° |
| CAL | CAG | CAM | CAE | 0.1° | 0.0° |
| CAG | CAL | CAD | CAC | 0.3° | 0.3° |
| CAG | CAL | CAD | HAE | 179.7° | 179.8° |
| CAA | CAK | CAL | CAD | 19.5° | 0.0° |
| CAK | CAA | HAB | HAC | 120.0° | 120.0° |
| CAK | CAA | HAB | HAA | 120.0° | 120.0° |
| CAK | CAA | HAC | HAA | 120.0° | 119.9° |
| CAK | CAL | CAD | CAC | 179.4° | 180.0° |
| CAL | CAK | CAA | HAB | 179.0° | 0.0° |
| CAL | CAK | CAA | HAC | 59.0° | 120.1° |
| CAL | CAK | CAA | HAA | 61.0° | 120.0° |
| CAK | CAL | CAG | HAH | 0.4° | 0.0° |
| CAK | CAL | CAD | HAE | 0.6° | 0.0° |
| CAM | CAE | CAC | HAF | 180.0° | 179.7° |
| CAM | CAE | CAC | CAD | 0.0° | 0.2° |
| CAE | CAM | CAG | HAH | 179.9° | 180.0° |
| CAM | CAE | CAC | HAD | 179.9° | 179.7° |
| CAL | CAD | CAC | CAE | 0.3° | 0.1° |
| CAL | CAD | CAC | HAE | 180.0° | 179.9° |
| CAD | CAL | CAG | HAH | 179.9° | 179.7° |
| CAL | CAD | CAC | HAD | 179.7° | 180.0° |
| CAE | CAC | CAD | HAD | 180.0° | 179.9° |
| CAE | CAC | CAD | HAE | 179.8° | 180.0° |
| CAD | CAC | CAE | HAF | 180.0° | 179.9° |
| HAB | CAA | HAC | HAA | 120.0° | 120.0° |
| HAE | CAD | CAC | HAD | 0.3° | 0.1° |
| HAD | CAC | CAE | HAF | 0.0° | 0.0° |
| CAF | S1 | C1 | O1 | 90.0° | 111.6° |
| CAF | S1 | C1 | O2 | 90.0° | 111.6° |
| CAF | S1 | C1 | C2 | 90.0° | 174.7° |
| CAF | S1 | O1 | O2 | 90.0° | 116.7° |
| CAF | S1 | C1 | H1 | 90.0° | 54.7° |
| CAF | S1 | C1 | H2 | 90.0° | 65.3° |
| S1 | C1 | C2 | H1 | 90.0° | 120.0° |
| S1 | C1 | C2 | H2 | 90.0° | 120.0° |
| S1 | C1 | C2 | C3 | 90.0° | 90.0° |
| S1 | C1 | C2 | C7 | 90.0° | 90.3° |
| C1 | S1 | O1 | O2 | 90.0° | 131.5° |
| S1 | C1 | H1 | H2 | 90.0° | 120.1° |
| C1 | C2 | C3 | C7 | 90.0° | 179.8° |
| C1 | C2 | C3 | C4 | 90.0° | 180.0° |
| C1 | C2 | C7 | C6 | 90.0° | 179.8° |
| C2 | C1 | S1 | O1 | 90.0° | 73.7° |
| C2 | C1 | S1 | O2 | 90.0° | 63.1° |
| C2 | C1 | H1 | H2 | 90.0° | 120.0° |
| C1 | C2 | C3 | H3 | 90.0° | 0.0° |
| C1 | C2 | C7 | H6 | 90.0° | 0.2° |
| C2 | C3 | C4 | H3 | 90.0° | 180.0° |
| C2 | C3 | C4 | C5 | 90.0° | 0.0° |
| C3 | C2 | C7 | C6 | 90.0° | 0.5° |
| C3 | C2 | C1 | H1 | 90.0° | 30.0° |
| C3 | C2 | C1 | H2 | 90.0° | 150.0° |
| C2 | C3 | C4 | H4 | 90.0° | 180.0° |
| C3 | C2 | C7 | H6 | 90.0° | 180.0° |
| C3 | C4 | C5 | H4 | 90.0° | 180.0° |
| C3 | C4 | C5 | C6 | 90.0° | 0.0° |
| C4 | C3 | C2 | C7 | 90.0° | 0.2° |
| C3 | C4 | C5 | H5 | 90.0° | 180.0° |
| C4 | C5 | C6 | H5 | 90.0° | 180.0° |
| C4 | C5 | C6 | C7 | 90.0° | 0.2° |
| C4 | C5 | C6 | CL1 | 90.0° | 180.0° |
| C5 | C4 | C3 | H3 | 90.0° | 180.0° |
| C5 | C6 | C7 | CL1 | 90.0° | 179.8° |
| C5 | C6 | C7 | C2 | 90.0° | 0.5° |
| C6 | C5 | C4 | H4 | 90.0° | 180.0° |
| C5 | C6 | C7 | H6 | 90.0° | 180.0° |
| C6 | C7 | C2 | H6 | 90.0° | 179.6° |
| C7 | C6 | C5 | H5 | 90.0° | 179.8° |
| C2 | C7 | C6 | CL1 | 90.0° | 179.7° |
| C7 | C2 | C1 | H1 | 90.0° | 149.8° |
| C7 | C2 | C1 | H2 | 90.0° | 29.8° |
| C7 | C2 | C3 | H3 | 90.0° | 179.8° |
| CL1 | C6 | C5 | H5 | 90.0° | 0.0° |
| CL1 | C6 | C7 | H6 | 90.0° | 0.2° |
| O1 | S1 | C1 | H1 | 90.0° | 166.4° |
| O1 | S1 | C1 | H2 | 90.0° | 46.3° |
| O2 | S1 | C1 | H1 | 90.0° | 56.9° |
| O2 | S1 | C1 | H2 | 90.0° | 176.9° |
| H3 | C3 | C4 | H4 | 90.0° | 0.0° |
| H4 | C4 | C5 | H5 | 90.0° | 0.1° |
