K31
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | N | sing | 1.40Å | 1.36Å | Aromatic |
| N1 | C2 | sing | 1.35Å | 1.39Å | Aromatic |
| N | C1 | doub | 1.31Å | 1.37Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.47Å | |
| C2 | C4 | doub | 1.36Å | 1.38Å | Aromatic |
| C1 | C4 | sing | 1.41Å | 1.43Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.47Å | |
| C4 | C5 | sing | 1.48Å | 1.44Å | |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C10 | sing | 1.40Å | 1.44Å | Aromatic |
| N2 | C10 | sing | 1.40Å | 1.38Å | |
| C6 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | N1 | C2 | 112.3° | 108.1° |
| N1 | N | C1 | 105.3° | 108.5° |
| N | N1 | H1 | 123.8° | 125.9° |
| N1 | C2 | C3 | 125.1° | 126.2° |
| N1 | C2 | C4 | 106.1° | 107.6° |
| C2 | N1 | H1 | 123.9° | 125.9° |
| N | C1 | C4 | 110.2° | 108.1° |
| N | C1 | C | 123.8° | 125.9° |
| C3 | C2 | C4 | 128.8° | 126.2° |
| C2 | C3 | H8 | 109.5° | 109.5° |
| C2 | C3 | H9 | 109.5° | 109.4° |
| C2 | C3 | H10 | 109.5° | 109.4° |
| C2 | C4 | C1 | 106.2° | 107.5° |
| C2 | C4 | C5 | 125.4° | 126.2° |
| C4 | C1 | C | 126.1° | 126.0° |
| C1 | C4 | C5 | 128.4° | 126.2° |
| C1 | C | H5 | 109.5° | 109.4° |
| C1 | C | H6 | 109.4° | 109.5° |
| C1 | C | H7 | 109.5° | 109.5° |
| C4 | C5 | C6 | 118.0° | 120.2° |
| C4 | C5 | C10 | 122.1° | 120.2° |
| C6 | C5 | C10 | 119.7° | 119.7° |
| C5 | C6 | C7 | 120.5° | 120.0° |
| C5 | C6 | H2 | 119.8° | 120.0° |
| C5 | C10 | N2 | 123.4° | 120.1° |
| C5 | C10 | C9 | 118.9° | 119.7° |
| N2 | C10 | C9 | 117.6° | 120.2° |
| C10 | N2 | H12 | 109.5° | 120.0° |
| C10 | N2 | H13 | 109.5° | 120.0° |
| C6 | C7 | C8 | 119.4° | 120.2° |
| C7 | C6 | H2 | 119.8° | 120.0° |
| C6 | C7 | H3 | 120.3° | 119.9° |
| C10 | C9 | C8 | 120.0° | 120.0° |
| C10 | C9 | H11 | 120.0° | 120.0° |
| C7 | C8 | C9 | 121.5° | 120.3° |
| C8 | C7 | H3 | 120.3° | 119.8° |
| C7 | C8 | H4 | 119.3° | 119.8° |
| C9 | C8 | H4 | 119.2° | 119.8° |
| C8 | C9 | H11 | 120.0° | 120.0° |
| H5 | C | H6 | 109.5° | 109.4° |
| H5 | C | H7 | 109.4° | 109.4° |
| H6 | C | H7 | 109.5° | 109.5° |
| H8 | C3 | H9 | 109.5° | 109.5° |
| H8 | C3 | H10 | 109.5° | 109.5° |
| H9 | C3 | H10 | 109.4° | 109.5° |
| H12 | N2 | H13 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | N1 | C2 | H1 | 180.0° | 179.8° |
| N | N1 | C2 | C3 | 179.2° | 180.0° |
| N | N1 | C2 | C4 | 0.2° | 0.0° |
| N1 | N | C1 | C4 | 0.2° | 0.0° |
| N1 | N | C1 | C | 179.2° | 180.0° |
| C2 | N1 | N | C1 | 0.0° | 0.0° |
| N1 | C2 | C3 | C4 | 179.3° | 180.0° |
| N1 | C2 | C4 | C1 | 0.3° | 0.0° |
| N1 | C2 | C4 | C5 | 179.1° | 180.0° |
| N1 | C2 | C3 | H8 | 90.3° | 90.0° |
| N1 | C2 | C3 | H9 | 149.7° | 150.0° |
| N1 | C2 | C3 | H10 | 29.7° | 30.0° |
| N | C1 | C4 | C2 | 0.3° | 0.0° |
| N | C1 | C4 | C | 179.4° | 180.0° |
| N | C1 | C4 | C5 | 179.1° | 180.0° |
| C1 | N | N1 | H1 | 180.0° | 179.8° |
| N | C1 | C | H5 | 0.0° | 90.0° |
| N | C1 | C | H6 | 120.0° | 150.0° |
| N | C1 | C | H7 | 120.0° | 30.0° |
| C3 | C2 | C4 | C1 | 179.1° | 180.0° |
| C3 | C2 | C4 | C5 | 1.5° | 0.0° |
| C3 | C2 | N1 | H1 | 0.7° | 0.2° |
| C2 | C3 | H8 | H9 | 120.0° | 120.0° |
| C2 | C3 | H8 | H10 | 120.0° | 120.0° |
| C2 | C3 | H9 | H10 | 120.0° | 119.9° |
| C2 | C4 | C1 | C5 | 179.4° | 180.0° |
| C2 | C4 | C1 | C | 179.1° | 180.0° |
| C2 | C4 | C5 | C6 | 108.5° | 89.9° |
| C2 | C4 | C5 | C10 | 66.4° | 89.8° |
| C4 | C2 | N1 | H1 | 179.8° | 179.8° |
| C4 | C2 | C3 | H8 | 90.4° | 90.0° |
| C4 | C2 | C3 | H9 | 29.6° | 30.0° |
| C4 | C2 | C3 | H10 | 149.6° | 149.9° |
| C1 | C4 | C5 | C6 | 70.8° | 90.0° |
| C1 | C4 | C5 | C10 | 114.4° | 90.2° |
| C4 | C1 | C | H5 | 179.3° | 90.0° |
| C4 | C1 | C | H6 | 59.3° | 29.9° |
| C4 | C1 | C | H7 | 60.7° | 150.0° |
| C | C1 | C4 | C5 | 1.6° | 0.0° |
| C1 | C | H5 | H6 | 120.0° | 120.0° |
| C1 | C | H5 | H7 | 120.0° | 120.0° |
| C1 | C | H6 | H7 | 120.0° | 120.1° |
| C4 | C5 | C6 | C10 | 174.9° | 179.7° |
| C4 | C5 | C10 | N2 | 7.8° | 0.0° |
| C4 | C5 | C6 | C7 | 173.1° | 179.9° |
| C4 | C5 | C10 | C9 | 172.7° | 179.7° |
| C4 | C5 | C6 | H2 | 6.9° | 0.1° |
| C6 | C5 | C10 | N2 | 177.4° | 179.7° |
| C5 | C6 | C7 | H2 | 180.0° | 179.9° |
| C6 | C5 | C10 | C9 | 2.1° | 0.6° |
| C5 | C6 | C7 | C8 | 0.3° | 0.1° |
| C5 | C6 | C7 | H3 | 179.7° | 180.0° |
| C5 | C10 | N2 | C9 | 179.5° | 179.7° |
| C10 | C5 | C6 | C7 | 1.8° | 0.3° |
| C5 | C10 | C9 | C8 | 0.7° | 0.6° |
| C10 | C5 | C6 | H2 | 178.2° | 179.8° |
| C5 | C10 | C9 | H11 | 179.3° | 180.0° |
| C5 | C10 | N2 | H12 | 180.0° | 0.0° |
| C5 | C10 | N2 | H13 | 60.0° | 180.0° |
| N2 | C10 | C9 | C8 | 178.8° | 179.7° |
| N2 | C10 | C9 | H11 | 1.2° | 0.3° |
| C10 | N2 | H12 | H13 | 120.0° | 180.0° |
| C6 | C7 | C8 | H3 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 1.1° | 0.0° |
| C6 | C7 | C8 | H4 | 178.9° | 180.0° |
| C10 | C9 | C8 | C7 | 0.9° | 0.3° |
| C10 | C9 | C8 | H11 | 180.0° | 179.4° |
| C10 | C9 | C8 | H4 | 179.1° | 179.7° |
| C9 | C10 | N2 | H12 | 0.5° | 179.7° |
| C9 | C10 | N2 | H13 | 119.5° | 0.3° |
| C7 | C8 | C9 | H4 | 180.0° | 179.9° |
| C8 | C7 | C6 | H2 | 179.7° | 179.9° |
| C7 | C8 | C9 | H11 | 179.1° | 179.7° |
| C9 | C8 | C7 | H3 | 178.9° | 180.0° |
| H2 | C6 | C7 | H3 | 0.3° | 0.2° |
| H3 | C7 | C8 | H4 | 1.1° | 0.1° |
| H4 | C8 | C9 | H11 | 0.9° | 0.3° |
| H5 | C | H6 | H7 | 120.0° | 120.0° |
| H8 | C3 | H9 | H10 | 120.0° | 120.1° |
