KJO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C12 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C13 | sing | 1.32Å | 1.34Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | C1 | sing | 1.48Å | 1.49Å | |
| O | C2 | doub | 1.22Å | 1.23Å | |
| C1 | C2 | sing | 1.48Å | 1.48Å | |
| C1 | C | doub | 1.34Å | 1.33Å | |
| C2 | N | sing | 1.35Å | 1.34Å | |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| N | C3 | sing | 1.40Å | 1.41Å | |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C | H10 | sing | 1.08Å | 1.08Å | |
| C | H11 | sing | 1.08Å | 1.08Å | |
| N | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | N1 | C13 | 117.5° | 121.8° |
| N1 | C12 | C11 | 123.4° | 121.1° |
| N1 | C12 | H8 | 118.3° | 119.5° |
| N1 | C13 | C9 | 123.6° | 120.6° |
| N1 | C13 | H7 | 118.2° | 119.7° |
| C12 | C11 | C10 | 118.3° | 119.2° |
| C11 | C12 | H8 | 118.3° | 119.5° |
| C12 | C11 | H9 | 120.9° | 120.4° |
| C13 | C9 | C10 | 117.4° | 118.9° |
| C13 | C9 | C1 | 121.6° | 120.6° |
| C9 | C13 | H7 | 118.2° | 119.6° |
| C11 | C10 | C9 | 119.9° | 118.3° |
| C11 | C10 | H6 | 120.1° | 120.8° |
| C10 | C11 | H9 | 120.8° | 120.4° |
| C10 | C9 | C1 | 121.0° | 120.5° |
| C9 | C10 | H6 | 120.0° | 120.9° |
| C9 | C1 | C2 | 117.4° | 120.0° |
| C9 | C1 | C | 121.8° | 120.0° |
| O | C2 | C1 | 121.4° | 120.0° |
| O | C2 | N | 122.7° | 120.0° |
| C2 | C1 | C | 120.8° | 120.0° |
| C1 | C2 | N | 115.9° | 120.0° |
| C1 | C | H10 | 120.0° | 120.0° |
| C1 | C | H11 | 120.0° | 120.0° |
| C2 | N | C3 | 125.3° | 120.0° |
| C2 | N | H12 | 117.4° | 120.0° |
| C7 | C8 | C3 | 119.9° | 119.9° |
| C8 | C7 | C6 | 120.4° | 120.1° |
| C8 | C7 | H4 | 119.8° | 120.0° |
| C7 | C8 | H5 | 120.1° | 120.0° |
| C8 | C3 | N | 121.8° | 120.0° |
| C8 | C3 | C4 | 119.5° | 119.9° |
| C3 | C8 | H5 | 120.1° | 120.1° |
| C7 | C6 | C5 | 119.9° | 120.2° |
| C7 | C6 | H3 | 120.1° | 119.9° |
| C6 | C7 | H4 | 119.8° | 119.9° |
| N | C3 | C4 | 117.7° | 120.1° |
| C3 | N | H12 | 117.3° | 120.0° |
| C3 | C4 | C5 | 119.9° | 120.0° |
| C3 | C4 | H1 | 120.1° | 120.1° |
| C6 | C5 | C4 | 120.3° | 120.0° |
| C6 | C5 | H2 | 119.8° | 120.0° |
| C5 | C6 | H3 | 120.0° | 119.9° |
| C5 | C4 | H1 | 120.1° | 120.0° |
| C4 | C5 | H2 | 119.8° | 120.0° |
| H10 | C | H11 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C12 | C11 | H8 | 180.0° | 179.9° |
| C12 | N1 | C13 | C9 | 0.1° | 0.0° |
| N1 | C12 | C11 | C10 | 0.2° | 0.1° |
| C12 | N1 | C13 | H7 | 179.9° | 180.0° |
| N1 | C12 | C11 | H9 | 179.8° | 180.0° |
| C13 | N1 | C12 | C11 | 0.3° | 0.1° |
| N1 | C13 | C9 | H7 | 180.0° | 180.0° |
| N1 | C13 | C9 | C10 | 0.5° | 0.0° |
| N1 | C13 | C9 | C1 | 177.5° | 179.9° |
| C13 | N1 | C12 | H8 | 179.7° | 180.0° |
| C12 | C11 | C10 | H9 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 0.2° | 0.1° |
| C12 | C11 | C10 | H6 | 179.8° | 179.9° |
| C13 | C9 | C10 | C11 | 0.5° | 0.0° |
| C13 | C9 | C10 | C1 | 178.0° | 180.0° |
| C13 | C9 | C1 | C2 | 46.5° | 65.0° |
| C13 | C9 | C1 | C | 135.7° | 115.0° |
| C13 | C9 | C10 | H6 | 179.5° | 180.0° |
| C11 | C10 | C9 | H6 | 180.0° | 180.0° |
| C11 | C10 | C9 | C1 | 177.5° | 179.9° |
| C10 | C11 | C12 | H8 | 179.8° | 179.9° |
| C10 | C9 | C1 | C2 | 131.4° | 115.1° |
| C10 | C9 | C1 | C | 46.3° | 65.0° |
| C10 | C9 | C13 | H7 | 179.6° | 180.0° |
| C9 | C10 | C11 | H9 | 179.8° | 180.0° |
| C9 | C1 | C2 | O | 33.2° | 180.0° |
| C9 | C1 | C2 | C | 177.8° | 180.0° |
| C9 | C1 | C2 | N | 147.4° | 0.0° |
| C1 | C9 | C10 | H6 | 2.5° | 0.1° |
| C1 | C9 | C13 | H7 | 2.4° | 0.0° |
| C9 | C1 | C | H10 | 177.7° | 0.0° |
| C9 | C1 | C | H11 | 2.4° | 180.0° |
| O | C2 | C1 | N | 179.4° | 179.9° |
| O | C2 | C1 | C | 144.6° | 0.1° |
| O | C2 | N | C3 | 7.7° | 5.4° |
| O | C2 | N | H12 | 172.3° | 174.7° |
| C1 | C2 | N | C3 | 171.7° | 174.7° |
| C2 | C1 | C | H10 | 0.0° | 180.0° |
| C2 | C1 | C | H11 | 180.0° | 0.0° |
| C1 | C2 | N | H12 | 8.3° | 5.2° |
| C | C1 | C2 | N | 34.9° | 180.0° |
| C1 | C | H10 | H11 | 180.0° | 180.0° |
| C2 | N | C3 | C8 | 119.5° | 146.9° |
| C2 | N | C3 | H12 | 180.0° | 180.0° |
| C2 | N | C3 | C4 | 49.5° | 33.7° |
| C7 | C8 | C3 | H5 | 180.0° | 179.9° |
| C8 | C7 | C6 | H4 | 180.0° | 179.9° |
| C7 | C8 | C3 | N | 165.2° | 179.9° |
| C7 | C8 | C3 | C4 | 3.6° | 0.5° |
| C8 | C7 | C6 | C5 | 1.4° | 0.1° |
| C8 | C7 | C6 | H3 | 178.6° | 179.9° |
| C3 | C8 | C7 | C6 | 1.3° | 0.1° |
| C8 | C3 | N | C4 | 169.0° | 179.5° |
| C8 | C3 | C4 | C5 | 3.3° | 0.6° |
| C8 | C3 | C4 | H1 | 176.7° | 179.8° |
| C3 | C8 | C7 | H4 | 178.8° | 179.7° |
| C8 | C3 | N | H12 | 60.5° | 33.2° |
| C7 | C6 | C5 | H3 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 1.7° | 0.0° |
| C7 | C6 | C5 | H2 | 178.3° | 179.9° |
| C6 | C7 | C8 | H5 | 178.8° | 180.0° |
| N | C3 | C4 | C5 | 166.0° | 180.0° |
| N | C3 | C4 | H1 | 14.0° | 0.3° |
| N | C3 | C8 | H5 | 14.8° | 0.2° |
| C3 | C4 | C5 | C6 | 0.7° | 0.3° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C3 | C4 | C5 | H2 | 179.3° | 179.8° |
| C4 | C3 | C8 | H5 | 176.4° | 179.7° |
| C4 | C3 | N | H12 | 130.5° | 146.3° |
| C6 | C5 | C4 | H2 | 180.0° | 179.9° |
| C6 | C5 | C4 | H1 | 179.3° | 180.0° |
| C5 | C6 | C7 | H4 | 178.6° | 180.0° |
| C4 | C5 | C6 | H3 | 178.3° | 180.0° |
| H1 | C4 | C5 | H2 | 0.7° | 0.1° |
| H2 | C5 | C6 | H3 | 1.7° | 0.1° |
| H3 | C6 | C7 | H4 | 1.4° | 0.0° |
| H4 | C7 | C8 | H5 | 1.2° | 0.1° |
| H6 | C10 | C11 | H9 | 0.2° | 0.0° |
| H8 | C12 | C11 | H9 | 0.2° | 0.0° |
