CJ0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAO | NAN | sing | 1.46Å | 1.47Å | |
| NAN | C4 | sing | 1.39Å | 1.34Å | |
| CAD | CAA | sing | 1.53Å | 1.52Å | |
| CAD | NAE | sing | 1.47Å | 1.48Å | |
| C5 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | N3 | sing | 1.33Å | 1.34Å | Aromatic |
| CAA | OAB | sing | 1.43Å | 1.44Å | |
| C6 | NAE | sing | 1.39Å | 1.36Å | |
| C6 | N1 | doub | 1.33Å | 1.34Å | Aromatic |
| NAE | CAF | sing | 1.47Å | 1.48Å | |
| N3 | C2 | doub | 1.33Å | 1.34Å | Aromatic |
| OAB | CAC | sing | 1.43Å | 1.45Å | |
| N1 | C2 | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | NAM | sing | 1.38Å | 1.32Å | |
| CAF | CAC | sing | 1.53Å | 1.53Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAC | H4 | sing | 1.09Å | 1.10Å | |
| CAC | H5 | sing | 1.09Å | 1.10Å | |
| CAD | H6 | sing | 1.09Å | 1.10Å | |
| CAD | H7 | sing | 1.09Å | 1.10Å | |
| CAF | H8 | sing | 1.09Å | 1.10Å | |
| CAF | H9 | sing | 1.09Å | 1.10Å | |
| CAO | H10 | sing | 1.09Å | 1.10Å | |
| CAO | H11 | sing | 1.09Å | 1.10Å | |
| CAO | H12 | sing | 1.09Å | 1.10Å | |
| NAM | H13 | sing | 0.97Å | 1.00Å | |
| NAM | H14 | sing | 0.97Å | 1.00Å | |
| NAN | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAO | NAN | C4 | 119.4° | 120.0° |
| NAN | CAO | H10 | 109.5° | 109.5° |
| NAN | CAO | H11 | 109.5° | 109.5° |
| NAN | CAO | H12 | 109.5° | 109.5° |
| CAO | NAN | H15 | 106.9° | 120.0° |
| NAN | C4 | C5 | 123.2° | 120.4° |
| NAN | C4 | N3 | 117.8° | 120.5° |
| C4 | NAN | H15 | 106.9° | 120.0° |
| CAA | CAD | NAE | 110.9° | 109.3° |
| CAD | CAA | OAB | 110.0° | 109.2° |
| CAD | CAA | H2 | 109.3° | 109.5° |
| CAD | CAA | H3 | 109.3° | 109.5° |
| CAA | CAD | H6 | 109.1° | 109.5° |
| CAA | CAD | H7 | 109.1° | 109.5° |
| CAD | NAE | C6 | 121.7° | 111.0° |
| CAD | NAE | CAF | 118.8° | 110.7° |
| NAE | CAD | H6 | 109.1° | 109.5° |
| NAE | CAD | H7 | 109.1° | 109.5° |
| C4 | C5 | C6 | 118.7° | 118.4° |
| C5 | C4 | N3 | 119.0° | 119.1° |
| C4 | C5 | H1 | 120.7° | 120.8° |
| C5 | C6 | NAE | 122.3° | 120.4° |
| C5 | C6 | N1 | 119.4° | 119.1° |
| C6 | C5 | H1 | 120.6° | 120.8° |
| C4 | N3 | C2 | 121.0° | 120.8° |
| CAA | OAB | CAC | 107.2° | 113.7° |
| OAB | CAA | H2 | 109.4° | 109.5° |
| OAB | CAA | H3 | 109.4° | 109.5° |
| NAE | C6 | N1 | 118.3° | 120.5° |
| C6 | NAE | CAF | 119.4° | 111.0° |
| C6 | N1 | C2 | 120.5° | 120.9° |
| NAE | CAF | CAC | 113.0° | 109.3° |
| NAE | CAF | H8 | 108.6° | 109.5° |
| NAE | CAF | H9 | 108.6° | 109.6° |
| N3 | C2 | N1 | 121.3° | 121.7° |
| N3 | C2 | NAM | 119.0° | 119.1° |
| OAB | CAC | CAF | 110.5° | 109.3° |
| OAB | CAC | H4 | 109.2° | 109.5° |
| OAB | CAC | H5 | 109.2° | 109.5° |
| N1 | C2 | NAM | 119.7° | 119.2° |
| C2 | NAM | H13 | 109.5° | 120.0° |
| C2 | NAM | H14 | 109.4° | 120.0° |
| CAF | CAC | H4 | 109.2° | 109.5° |
| CAF | CAC | H5 | 109.2° | 109.5° |
| CAC | CAF | H8 | 108.6° | 109.5° |
| CAC | CAF | H9 | 108.6° | 109.5° |
| H2 | CAA | H3 | 109.5° | 109.5° |
| H4 | CAC | H5 | 109.5° | 109.5° |
| H6 | CAD | H7 | 109.5° | 109.5° |
| H8 | CAF | H9 | 109.5° | 109.5° |
| H10 | CAO | H11 | 109.5° | 109.5° |
| H10 | CAO | H12 | 109.5° | 109.5° |
| H11 | CAO | H12 | 109.5° | 109.4° |
| H13 | NAM | H14 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAO | NAN | C4 | H15 | 121.4° | 180.0° |
| CAO | NAN | C4 | C5 | 0.4° | 0.0° |
| CAO | NAN | C4 | N3 | 179.0° | 180.0° |
| NAN | CAO | H10 | H11 | 120.0° | 120.0° |
| NAN | CAO | H10 | H12 | 120.0° | 120.1° |
| NAN | CAO | H11 | H12 | 120.0° | 120.0° |
| NAN | C4 | C5 | N3 | 179.5° | 180.0° |
| NAN | C4 | C5 | C6 | 179.7° | 180.0° |
| NAN | C4 | N3 | C2 | 179.0° | 180.0° |
| NAN | C4 | C5 | H1 | 0.3° | 0.0° |
| C4 | NAN | CAO | H10 | 180.0° | 60.0° |
| C4 | NAN | CAO | H11 | 60.0° | 60.0° |
| C4 | NAN | CAO | H12 | 60.0° | 180.0° |
| CAA | CAD | NAE | H6 | 120.2° | 119.9° |
| CAA | CAD | NAE | H7 | 120.2° | 120.0° |
| CAD | CAA | OAB | H2 | 120.1° | 119.9° |
| CAD | CAA | OAB | H3 | 120.1° | 120.0° |
| CAA | CAD | NAE | C6 | 147.1° | 177.6° |
| CAA | CAD | NAE | CAF | 34.7° | 58.6° |
| CAD | CAA | OAB | CAC | 70.5° | 58.7° |
| CAD | CAA | H2 | H3 | 119.7° | 120.1° |
| CAA | CAD | H6 | H7 | 119.3° | 120.1° |
| CAD | NAE | C6 | C5 | 2.0° | 180.0° |
| NAE | CAD | CAA | OAB | 53.5° | 56.9° |
| CAD | NAE | C6 | CAF | 178.2° | 123.6° |
| CAD | NAE | C6 | N1 | 178.7° | 0.1° |
| CAD | NAE | CAF | CAC | 31.5° | 58.6° |
| NAE | CAD | CAA | H2 | 66.6° | 176.8° |
| NAE | CAD | CAA | H3 | 173.5° | 63.1° |
| NAE | CAD | H6 | H7 | 119.3° | 120.1° |
| CAD | NAE | CAF | H8 | 89.0° | 61.4° |
| CAD | NAE | CAF | H9 | 152.0° | 178.6° |
| C4 | C5 | C6 | H1 | 180.0° | 180.0° |
| C4 | C5 | C6 | NAE | 178.8° | 180.0° |
| C4 | C5 | C6 | N1 | 0.4° | 0.1° |
| C5 | C4 | N3 | C2 | 1.6° | 0.0° |
| C5 | C4 | NAN | H15 | 121.0° | 180.0° |
| C6 | C5 | C4 | N3 | 0.8° | 0.0° |
| C5 | C6 | NAE | N1 | 179.3° | 179.9° |
| C5 | C6 | NAE | CAF | 179.9° | 56.4° |
| C5 | C6 | N1 | C2 | 1.0° | 0.1° |
| C4 | N3 | C2 | N1 | 1.1° | 0.0° |
| C4 | N3 | C2 | NAM | 178.1° | 180.0° |
| N3 | C4 | C5 | H1 | 179.2° | 180.0° |
| N3 | C4 | NAN | H15 | 59.5° | 0.0° |
| CAA | OAB | CAC | CAF | 66.0° | 58.7° |
| OAB | CAA | H2 | H3 | 119.8° | 120.1° |
| CAA | OAB | CAC | H4 | 54.1° | 61.2° |
| CAA | OAB | CAC | H5 | 173.9° | 178.6° |
| OAB | CAA | CAD | H6 | 66.8° | 176.8° |
| OAB | CAA | CAD | H7 | 173.7° | 63.1° |
| NAE | C6 | N1 | C2 | 178.3° | 180.0° |
| C6 | NAE | CAF | CAC | 150.3° | 177.6° |
| NAE | C6 | C5 | H1 | 1.2° | 0.0° |
| C6 | NAE | CAD | H6 | 92.7° | 57.7° |
| C6 | NAE | CAD | H7 | 26.9° | 62.4° |
| C6 | NAE | CAF | H8 | 89.2° | 62.4° |
| C6 | NAE | CAF | H9 | 29.8° | 57.7° |
| N1 | C6 | NAE | CAF | 0.6° | 123.7° |
| C6 | N1 | C2 | N3 | 0.2° | 0.0° |
| C6 | N1 | C2 | NAM | 179.4° | 180.0° |
| N1 | C6 | C5 | H1 | 179.5° | 179.9° |
| NAE | CAF | CAC | OAB | 46.0° | 56.8° |
| NAE | CAF | CAC | H8 | 120.5° | 119.9° |
| NAE | CAF | CAC | H9 | 120.5° | 120.0° |
| NAE | CAF | CAC | H4 | 74.1° | 63.1° |
| NAE | CAF | CAC | H5 | 166.2° | 176.8° |
| CAF | NAE | CAD | H6 | 85.5° | 178.5° |
| CAF | NAE | CAD | H7 | 154.9° | 61.4° |
| NAE | CAF | H8 | H9 | 118.4° | 120.1° |
| N3 | C2 | N1 | NAM | 179.1° | 180.0° |
| N3 | C2 | NAM | H13 | 0.0° | 180.0° |
| N3 | C2 | NAM | H14 | 120.0° | 0.0° |
| OAB | CAC | CAF | H4 | 120.2° | 120.0° |
| OAB | CAC | CAF | H5 | 120.2° | 120.0° |
| CAC | OAB | CAA | H2 | 49.6° | 178.6° |
| CAC | OAB | CAA | H3 | 169.5° | 61.3° |
| OAB | CAC | H4 | H5 | 119.6° | 120.2° |
| OAB | CAC | CAF | H8 | 74.5° | 63.1° |
| OAB | CAC | CAF | H9 | 166.5° | 176.9° |
| N1 | C2 | NAM | H13 | 179.1° | 0.0° |
| N1 | C2 | NAM | H14 | 60.8° | 180.0° |
| C2 | NAM | H13 | H14 | 120.0° | 180.0° |
| CAF | CAC | H4 | H5 | 119.5° | 120.0° |
| CAC | CAF | H8 | H9 | 118.4° | 120.1° |
| H2 | CAA | CAD | H6 | 173.1° | 63.3° |
| H2 | CAA | CAD | H7 | 53.6° | 56.8° |
| H3 | CAA | CAD | H6 | 53.3° | 56.9° |
| H3 | CAA | CAD | H7 | 66.2° | 176.9° |
| H4 | CAC | CAF | H8 | 165.4° | 177.0° |
| H4 | CAC | CAF | H9 | 46.4° | 56.9° |
| H5 | CAC | CAF | H8 | 45.7° | 56.9° |
| H5 | CAC | CAF | H9 | 73.3° | 63.2° |
| H10 | CAO | H11 | H12 | 120.0° | 120.0° |
| H10 | CAO | NAN | H15 | 58.6° | 120.0° |
| H11 | CAO | NAN | H15 | 61.5° | 120.0° |
| H12 | CAO | NAN | H15 | 178.6° | 0.0° |
