KSX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C3 | doub | 1.32Å | 1.34Å | Aromatic |
| N | C4 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| N3 | C12 | trip | 1.14Å | 1.14Å | |
| C5 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | N1 | sing | 1.40Å | 1.41Å | |
| C1 | C | sing | 1.51Å | 1.51Å | |
| O | C6 | doub | 1.21Å | 1.22Å | |
| C12 | C11 | sing | 1.43Å | 1.44Å | |
| N1 | C6 | sing | 1.35Å | 1.33Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C13 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C9 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | N | C4 | 117.2° | 121.8° |
| N | C3 | C2 | 123.5° | 120.9° |
| N | C3 | H11 | 118.2° | 119.5° |
| N | C4 | C5 | 123.4° | 120.7° |
| N | C4 | H2 | 118.3° | 119.6° |
| C3 | C2 | C1 | 119.7° | 119.3° |
| C2 | C3 | H11 | 118.3° | 119.6° |
| C3 | C2 | H12 | 120.2° | 120.4° |
| C4 | C5 | C1 | 118.7° | 119.0° |
| C4 | C5 | N1 | 122.7° | 120.5° |
| C5 | C4 | H2 | 118.3° | 119.7° |
| C2 | C1 | C5 | 117.4° | 118.4° |
| C2 | C1 | C | 120.6° | 120.9° |
| C1 | C2 | H12 | 120.2° | 120.3° |
| N3 | C12 | C11 | 178.1° | 180.0° |
| C1 | C5 | N1 | 118.6° | 120.5° |
| C5 | C1 | C | 121.6° | 120.8° |
| C5 | N1 | C6 | 125.0° | 120.0° |
| C5 | N1 | H1 | 117.5° | 120.0° |
| C1 | C | H8 | 109.5° | 109.5° |
| C1 | C | H9 | 109.5° | 109.4° |
| C1 | C | H10 | 109.4° | 109.5° |
| O | C6 | N1 | 121.7° | 120.0° |
| O | C6 | C7 | 121.4° | 120.0° |
| C12 | C11 | C13 | 120.0° | 120.6° |
| C12 | C11 | C10 | 121.9° | 120.5° |
| N1 | C6 | C7 | 116.0° | 120.0° |
| C6 | N1 | H1 | 117.5° | 120.0° |
| C6 | C7 | C8 | 109.4° | 109.5° |
| C6 | C7 | H3 | 109.5° | 109.5° |
| C6 | C7 | H4 | 109.5° | 109.5° |
| C11 | C13 | C8 | 119.8° | 118.3° |
| C13 | C11 | C10 | 118.1° | 118.9° |
| C11 | C13 | H6 | 120.1° | 120.9° |
| C13 | C8 | C7 | 121.0° | 120.3° |
| C13 | C8 | C9 | 117.3° | 119.3° |
| C8 | C13 | H6 | 120.1° | 120.9° |
| C11 | C10 | N2 | 123.2° | 120.5° |
| C11 | C10 | H5 | 118.4° | 119.7° |
| C7 | C8 | C9 | 121.3° | 120.3° |
| C8 | C7 | H3 | 109.5° | 109.5° |
| C8 | C7 | H4 | 109.5° | 109.5° |
| C8 | C9 | N2 | 124.3° | 121.1° |
| C8 | C9 | H7 | 117.9° | 119.5° |
| C10 | N2 | C9 | 117.3° | 121.9° |
| N2 | C10 | H5 | 118.4° | 119.8° |
| N2 | C9 | H7 | 117.8° | 119.5° |
| H3 | C7 | H4 | 109.5° | 109.4° |
| H8 | C | H9 | 109.5° | 109.5° |
| H8 | C | H10 | 109.5° | 109.5° |
| H9 | C | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C3 | C2 | H11 | 180.0° | 179.5° |
| C3 | N | C4 | C5 | 0.6° | 0.1° |
| N | C3 | C2 | C1 | 1.6° | 0.7° |
| C3 | N | C4 | H2 | 179.4° | 179.8° |
| N | C3 | C2 | H12 | 178.4° | 180.0° |
| C4 | N | C3 | C2 | 2.3° | 0.5° |
| N | C4 | C5 | H2 | 180.0° | 179.8° |
| N | C4 | C5 | C1 | 4.1° | 0.2° |
| N | C4 | C5 | N1 | 178.2° | 179.8° |
| C4 | N | C3 | H11 | 177.7° | 179.9° |
| C3 | C2 | C1 | H12 | 180.0° | 179.3° |
| C3 | C2 | C1 | C5 | 2.0° | 0.5° |
| C3 | C2 | C1 | C | 174.8° | 179.5° |
| C4 | C5 | C1 | C2 | 4.6° | 0.1° |
| C4 | C5 | C1 | N1 | 177.8° | 179.9° |
| C4 | C5 | C1 | C | 177.4° | 179.9° |
| C4 | C5 | N1 | C6 | 20.4° | 24.8° |
| C4 | C5 | N1 | H1 | 159.6° | 154.9° |
| C2 | C1 | C5 | C | 172.8° | 180.0° |
| C2 | C1 | C5 | N1 | 177.6° | 180.0° |
| C2 | C1 | C | H8 | 93.7° | 89.9° |
| C2 | C1 | C | H9 | 146.3° | 30.0° |
| C2 | C1 | C | H10 | 26.3° | 150.0° |
| C1 | C2 | C3 | H11 | 178.4° | 179.7° |
| N3 | C12 | C11 | C13 | 9.6° | 80.3° |
| N3 | C12 | C11 | C10 | 169.4° | 99.7° |
| C1 | C5 | N1 | C6 | 161.9° | 155.2° |
| C1 | C5 | N1 | H1 | 18.0° | 25.0° |
| C1 | C5 | C4 | H2 | 175.9° | 180.0° |
| C5 | C1 | C | H8 | 93.8° | 90.0° |
| C5 | C1 | C | H9 | 26.2° | 150.0° |
| C5 | C1 | C | H10 | 146.2° | 30.1° |
| C5 | C1 | C2 | H12 | 178.0° | 179.8° |
| N1 | C5 | C1 | C | 4.9° | 0.0° |
| C5 | N1 | C6 | O | 31.8° | 5.7° |
| C5 | N1 | C6 | H1 | 180.0° | 179.8° |
| C5 | N1 | C6 | C7 | 158.6° | 174.4° |
| N1 | C5 | C4 | H2 | 1.8° | 0.1° |
| C1 | C | H8 | H9 | 120.0° | 119.9° |
| C1 | C | H8 | H10 | 120.0° | 120.0° |
| C1 | C | H9 | H10 | 120.0° | 120.0° |
| C | C1 | C2 | H12 | 5.2° | 0.2° |
| O | C6 | N1 | C7 | 169.6° | 179.9° |
| O | C6 | C7 | C8 | 0.0° | 0.1° |
| O | C6 | N1 | H1 | 148.2° | 174.6° |
| O | C6 | C7 | H3 | 120.0° | 120.1° |
| O | C6 | C7 | H4 | 120.0° | 120.0° |
| C12 | C11 | C13 | C10 | 179.1° | 180.0° |
| C12 | C11 | C13 | C8 | 179.4° | 180.0° |
| C12 | C11 | C10 | N2 | 178.1° | 179.7° |
| C12 | C11 | C10 | H5 | 1.9° | 0.0° |
| C12 | C11 | C13 | H6 | 0.6° | 0.0° |
| N1 | C6 | C7 | C8 | 169.6° | 180.0° |
| N1 | C6 | C7 | H3 | 49.6° | 60.0° |
| N1 | C6 | C7 | H4 | 70.4° | 60.0° |
| C6 | C7 | C8 | C13 | 65.9° | 89.7° |
| C6 | C7 | C8 | H3 | 120.0° | 120.0° |
| C6 | C7 | C8 | H4 | 120.0° | 120.0° |
| C6 | C7 | C8 | C9 | 107.1° | 90.0° |
| C7 | C6 | N1 | H1 | 21.4° | 5.4° |
| C6 | C7 | H3 | H4 | 120.0° | 120.0° |
| C11 | C13 | C8 | H6 | 180.0° | 180.0° |
| C11 | C13 | C8 | C7 | 170.4° | 180.0° |
| C11 | C13 | C8 | C9 | 2.8° | 0.3° |
| C13 | C11 | C10 | N2 | 0.9° | 0.3° |
| C13 | C11 | C10 | H5 | 179.1° | 180.0° |
| C8 | C13 | C11 | C10 | 1.5° | 0.0° |
| C13 | C8 | C7 | C9 | 173.0° | 179.7° |
| C13 | C8 | C9 | N2 | 2.0° | 0.2° |
| C13 | C8 | C7 | H3 | 174.1° | 150.3° |
| C13 | C8 | C7 | H4 | 54.0° | 30.3° |
| C13 | C8 | C9 | H7 | 178.0° | 179.7° |
| C11 | C10 | N2 | H5 | 180.0° | 179.7° |
| C11 | C10 | N2 | C9 | 1.8° | 0.3° |
| C10 | C11 | C13 | H6 | 178.5° | 180.0° |
| C7 | C8 | C9 | N2 | 171.2° | 179.9° |
| C8 | C7 | H3 | H4 | 120.1° | 120.0° |
| C7 | C8 | C13 | H6 | 9.6° | 0.0° |
| C7 | C8 | C9 | H7 | 8.8° | 0.0° |
| C8 | C9 | N2 | C10 | 0.3° | 0.1° |
| C8 | C9 | N2 | H7 | 180.0° | 180.0° |
| C9 | C8 | C7 | H3 | 12.9° | 30.0° |
| C9 | C8 | C7 | H4 | 133.0° | 150.0° |
| C9 | C8 | C13 | H6 | 177.2° | 179.8° |
| C10 | N2 | C9 | H7 | 179.7° | 180.0° |
| C9 | N2 | C10 | H5 | 178.2° | 180.0° |
| H8 | C | H9 | H10 | 120.0° | 120.1° |
| H11 | C3 | C2 | H12 | 1.6° | 0.4° |
