RXS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C2 | sing | 1.34Å | 1.40Å | Aromatic |
| N | C1 | doub | 1.30Å | 1.35Å | Aromatic |
| C2 | C3 | doub | 1.35Å | 1.39Å | Aromatic |
| C | C1 | sing | 1.51Å | 1.48Å | |
| C1 | N1 | sing | 1.35Å | 1.41Å | Aromatic |
| C3 | N1 | sing | 1.37Å | 1.40Å | Aromatic |
| N1 | C4 | sing | 1.46Å | 1.46Å | |
| C4 | C5 | sing | 1.51Å | 1.50Å | |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C9 | doub | 1.40Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.43Å | 1.43Å | |
| C10 | N2 | trip | 1.14Å | 1.16Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N | C1 | 106.2° | 109.3° |
| N | C2 | C3 | 110.5° | 108.0° |
| N | C2 | H10 | 124.7° | 126.0° |
| N | C1 | C | 125.2° | 125.7° |
| N | C1 | N1 | 110.3° | 108.7° |
| C2 | C3 | N1 | 106.1° | 106.8° |
| C3 | C2 | H10 | 124.8° | 126.0° |
| C2 | C3 | H11 | 127.0° | 126.6° |
| C | C1 | N1 | 124.5° | 125.6° |
| C1 | C | H6 | 109.5° | 109.5° |
| C1 | C | H7 | 109.5° | 109.5° |
| C1 | C | H8 | 109.5° | 109.5° |
| C1 | N1 | C3 | 107.0° | 107.2° |
| C1 | N1 | C4 | 128.7° | 126.4° |
| C3 | N1 | C4 | 124.3° | 126.4° |
| N1 | C3 | H11 | 127.0° | 126.5° |
| N1 | C4 | C5 | 116.2° | 109.4° |
| N1 | C4 | H1 | 107.8° | 109.5° |
| N1 | C4 | H2 | 107.8° | 109.5° |
| C4 | C5 | C6 | 121.7° | 119.9° |
| C4 | C5 | C11 | 118.1° | 119.9° |
| C5 | C4 | H1 | 107.8° | 109.4° |
| C5 | C4 | H2 | 107.7° | 109.4° |
| C5 | C6 | C7 | 119.8° | 120.3° |
| C6 | C5 | C11 | 120.2° | 120.2° |
| C5 | C6 | H3 | 120.1° | 119.9° |
| C6 | C7 | C8 | 121.1° | 120.2° |
| C7 | C6 | H3 | 120.1° | 119.8° |
| C6 | C7 | H4 | 119.5° | 119.9° |
| C5 | C11 | C9 | 119.4° | 119.8° |
| C5 | C11 | H9 | 120.3° | 120.1° |
| C7 | C8 | C9 | 118.9° | 119.8° |
| C8 | C7 | H4 | 119.5° | 119.9° |
| C7 | C8 | H5 | 120.6° | 120.1° |
| C11 | C9 | C8 | 120.6° | 119.7° |
| C11 | C9 | C10 | 120.0° | 120.1° |
| C9 | C11 | H9 | 120.3° | 120.0° |
| C8 | C9 | C10 | 119.3° | 120.2° |
| C9 | C8 | H5 | 120.5° | 120.1° |
| C9 | C10 | N2 | 172.1° | 180.0° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H6 | C | H7 | 109.5° | 109.5° |
| H6 | C | H8 | 109.5° | 109.4° |
| H7 | C | H8 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C2 | C3 | H10 | 180.0° | 180.0° |
| C2 | N | C1 | C | 179.9° | 179.9° |
| C2 | N | C1 | N1 | 0.1° | 0.2° |
| N | C2 | C3 | N1 | 0.1° | 0.1° |
| N | C2 | C3 | H11 | 179.9° | 180.0° |
| C1 | N | C2 | C3 | 0.0° | 0.0° |
| N | C1 | C | N1 | 179.8° | 179.9° |
| N | C1 | N1 | C3 | 0.2° | 0.3° |
| N | C1 | N1 | C4 | 177.6° | 179.9° |
| N | C1 | C | H6 | 0.0° | 89.9° |
| N | C1 | C | H7 | 120.0° | 150.1° |
| N | C1 | C | H8 | 120.0° | 30.0° |
| C1 | N | C2 | H10 | 180.0° | 180.0° |
| C2 | C3 | N1 | C1 | 0.2° | 0.2° |
| C2 | C3 | N1 | H11 | 180.0° | 179.9° |
| C2 | C3 | N1 | C4 | 177.7° | 179.9° |
| C | C1 | N1 | C3 | 180.0° | 179.8° |
| C | C1 | N1 | C4 | 2.2° | 0.1° |
| C1 | C | H6 | H7 | 120.0° | 120.0° |
| C1 | C | H6 | H8 | 120.0° | 120.0° |
| C1 | C | H7 | H8 | 120.0° | 120.0° |
| C1 | N1 | C3 | C4 | 177.9° | 179.7° |
| C1 | N1 | C4 | C5 | 81.5° | 85.1° |
| C1 | N1 | C4 | H1 | 157.5° | 155.0° |
| C1 | N1 | C4 | H2 | 39.4° | 34.9° |
| N1 | C1 | C | H6 | 179.8° | 90.0° |
| N1 | C1 | C | H7 | 60.2° | 30.0° |
| N1 | C1 | C | H8 | 59.8° | 150.1° |
| C1 | N1 | C3 | H11 | 179.8° | 179.8° |
| C3 | N1 | C4 | C5 | 101.0° | 95.3° |
| C3 | N1 | C4 | H1 | 20.0° | 24.6° |
| C3 | N1 | C4 | H2 | 138.0° | 144.7° |
| N1 | C3 | C2 | H10 | 179.9° | 179.9° |
| N1 | C4 | C5 | H1 | 121.0° | 120.0° |
| N1 | C4 | C5 | H2 | 121.0° | 120.0° |
| N1 | C4 | C5 | C6 | 17.3° | 89.7° |
| N1 | C4 | C5 | C11 | 163.3° | 90.0° |
| N1 | C4 | H1 | H2 | 116.9° | 120.1° |
| C4 | N1 | C3 | H11 | 2.3° | 0.2° |
| C4 | C5 | C6 | C11 | 179.4° | 179.7° |
| C4 | C5 | C6 | C7 | 179.0° | 180.0° |
| C4 | C5 | C11 | C9 | 180.0° | 179.8° |
| C5 | C4 | H1 | H2 | 116.9° | 120.0° |
| C4 | C5 | C6 | H3 | 1.0° | 0.0° |
| C4 | C5 | C11 | H9 | 0.0° | 0.0° |
| C5 | C6 | C7 | H3 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.5° | 0.0° |
| C6 | C5 | C11 | C9 | 0.6° | 0.5° |
| C6 | C5 | C4 | H1 | 103.7° | 150.3° |
| C6 | C5 | C4 | H2 | 138.3° | 30.2° |
| C5 | C6 | C7 | H4 | 179.4° | 179.9° |
| C6 | C5 | C11 | H9 | 179.4° | 179.8° |
| C7 | C6 | C5 | C11 | 0.4° | 0.3° |
| C6 | C7 | C8 | H4 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.3° | 0.0° |
| C6 | C7 | C8 | H5 | 179.7° | 179.9° |
| C5 | C11 | C9 | H9 | 180.0° | 179.7° |
| C5 | C11 | C9 | C8 | 1.5° | 0.5° |
| C5 | C11 | C9 | C10 | 174.7° | 179.7° |
| C11 | C5 | C4 | H1 | 75.7° | 30.0° |
| C11 | C5 | C4 | H2 | 42.3° | 150.0° |
| C11 | C5 | C6 | H3 | 179.6° | 179.7° |
| C7 | C8 | C9 | C11 | 1.3° | 0.2° |
| C7 | C8 | C9 | H5 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 174.9° | 180.0° |
| C8 | C7 | C6 | H3 | 179.5° | 180.0° |
| C11 | C9 | C8 | C10 | 176.2° | 179.8° |
| C11 | C9 | C10 | N2 | 7.4° | 169.8° |
| C11 | C9 | C8 | H5 | 178.7° | 179.8° |
| C8 | C9 | C10 | N2 | 168.8° | 10.0° |
| C9 | C8 | C7 | H4 | 179.7° | 180.0° |
| C8 | C9 | C11 | H9 | 178.5° | 179.8° |
| C10 | C9 | C8 | H5 | 5.1° | 0.0° |
| C10 | C9 | C11 | H9 | 5.3° | 0.0° |
| H3 | C6 | C7 | H4 | 0.6° | 0.1° |
| H4 | C7 | C8 | H5 | 0.2° | 0.0° |
| H6 | C | H7 | H8 | 120.0° | 120.0° |
| H10 | C2 | C3 | H11 | 0.2° | 0.0° |
