X1J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C3 | sing | 1.40Å | 1.39Å | |
| C3 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C7 | sing | 1.51Å | 1.50Å | |
| C6 | C8 | sing | 1.51Å | 1.50Å | |
| C7 | N1 | sing | 1.47Å | 1.47Å | |
| C8 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C9 | sing | 1.35Å | 1.35Å | |
| C9 | O1 | doub | 1.21Å | 1.23Å | |
| C9 | C10 | sing | 1.51Å | 1.50Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C3 | C2 | 120.2° | 120.1° |
| N2 | C3 | C4 | 119.8° | 120.1° |
| C3 | N2 | H9 | 109.5° | 120.0° |
| C3 | N2 | H8 | 109.5° | 120.0° |
| C2 | C3 | C4 | 120.0° | 119.8° |
| C3 | C2 | C1 | 120.6° | 119.9° |
| C3 | C2 | H2 | 119.7° | 120.1° |
| C3 | C4 | C5 | 119.1° | 120.1° |
| C3 | C4 | H3 | 120.5° | 120.0° |
| C2 | C1 | C6 | 119.3° | 120.2° |
| C2 | C1 | H1 | 120.4° | 119.9° |
| C1 | C2 | H2 | 119.7° | 120.1° |
| C4 | C5 | C6 | 120.5° | 120.0° |
| C4 | C5 | C7 | 128.5° | 131.2° |
| C5 | C4 | H3 | 120.5° | 119.9° |
| C1 | C6 | C5 | 120.6° | 120.1° |
| C1 | C6 | C8 | 128.5° | 131.1° |
| C6 | C1 | H1 | 120.4° | 119.9° |
| C6 | C5 | C7 | 111.0° | 108.8° |
| C5 | C6 | C8 | 110.9° | 108.8° |
| C5 | C7 | N1 | 102.2° | 107.8° |
| C5 | C7 | H4 | 111.3° | 109.8° |
| C5 | C7 | H5 | 111.3° | 109.8° |
| C6 | C8 | N1 | 102.2° | 107.7° |
| C6 | C8 | H6 | 111.2° | 109.8° |
| C6 | C8 | H7 | 111.3° | 109.8° |
| C7 | N1 | C8 | 113.7° | 106.9° |
| C7 | N1 | C9 | 123.1° | 126.6° |
| N1 | C7 | H4 | 111.3° | 109.8° |
| N1 | C7 | H5 | 111.2° | 109.8° |
| C8 | N1 | C9 | 123.2° | 126.5° |
| N1 | C8 | H6 | 111.3° | 109.9° |
| N1 | C8 | H7 | 111.2° | 109.8° |
| N1 | C9 | O1 | 120.6° | 120.0° |
| N1 | C9 | C10 | 117.4° | 120.0° |
| O1 | C9 | C10 | 122.0° | 120.0° |
| C9 | C10 | H10 | 109.5° | 109.5° |
| C9 | C10 | H11 | 109.5° | 109.5° |
| C9 | C10 | H12 | 109.4° | 109.5° |
| H4 | C7 | H5 | 109.5° | 109.8° |
| H6 | C8 | H7 | 109.5° | 109.9° |
| H10 | C10 | H11 | 109.5° | 109.4° |
| H10 | C10 | H12 | 109.5° | 109.5° |
| H11 | C10 | H12 | 109.5° | 109.5° |
| H9 | N2 | H8 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C3 | C2 | C4 | 179.8° | 179.9° |
| N2 | C3 | C2 | C1 | 179.9° | 179.5° |
| N2 | C3 | C4 | C5 | 179.9° | 180.0° |
| N2 | C3 | C4 | H3 | 0.1° | 0.3° |
| C3 | N2 | H9 | H8 | 120.0° | 179.9° |
| N2 | C3 | C2 | H2 | 0.1° | 0.1° |
| C3 | C2 | C1 | H2 | 180.0° | 179.6° |
| C2 | C3 | C4 | C5 | 0.1° | 0.1° |
| C3 | C2 | C1 | C6 | 0.0° | 0.7° |
| C2 | C3 | C4 | H3 | 179.9° | 179.7° |
| C2 | C3 | N2 | H9 | 180.0° | 0.0° |
| C2 | C3 | N2 | H8 | 60.0° | 179.9° |
| C3 | C2 | C1 | H1 | 180.0° | 179.8° |
| C4 | C3 | C2 | C1 | 0.1° | 0.4° |
| C3 | C4 | C5 | H3 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.1° | 0.3° |
| C3 | C4 | C5 | C7 | 179.9° | 179.7° |
| C4 | C3 | N2 | H9 | 0.2° | 179.9° |
| C4 | C3 | N2 | H8 | 119.8° | 0.0° |
| C4 | C3 | C2 | H2 | 179.9° | 180.0° |
| C2 | C1 | C6 | H1 | 180.0° | 179.5° |
| C2 | C1 | C6 | C5 | 0.0° | 0.5° |
| C2 | C1 | C6 | C8 | 179.9° | 179.4° |
| C4 | C5 | C6 | C1 | 0.0° | 0.0° |
| C4 | C5 | C6 | C7 | 179.9° | 180.0° |
| C4 | C5 | C6 | C8 | 179.9° | 180.0° |
| C4 | C5 | C7 | N1 | 179.7° | 180.0° |
| C4 | C5 | C7 | H4 | 60.8° | 60.4° |
| C4 | C5 | C7 | H5 | 61.5° | 60.4° |
| C1 | C6 | C5 | C8 | 179.9° | 179.9° |
| C1 | C6 | C5 | C7 | 180.0° | 180.0° |
| C1 | C6 | C8 | N1 | 179.7° | 180.0° |
| C1 | C6 | C8 | H6 | 61.5° | 60.4° |
| C1 | C6 | C8 | H7 | 60.9° | 60.5° |
| C6 | C1 | C2 | H2 | 180.0° | 179.7° |
| C6 | C5 | C7 | N1 | 0.4° | 0.0° |
| C5 | C6 | C8 | N1 | 0.2° | 0.1° |
| C6 | C5 | C4 | H3 | 179.9° | 180.0° |
| C6 | C5 | C7 | H4 | 119.3° | 119.6° |
| C6 | C5 | C7 | H5 | 118.4° | 119.6° |
| C5 | C6 | C8 | H6 | 118.6° | 119.5° |
| C5 | C6 | C8 | H7 | 119.0° | 119.6° |
| C5 | C6 | C1 | H1 | 180.0° | 180.0° |
| C7 | C5 | C6 | C8 | 0.2° | 0.0° |
| C5 | C7 | N1 | H4 | 118.8° | 119.5° |
| C5 | C7 | N1 | H5 | 118.8° | 119.6° |
| C5 | C7 | N1 | C8 | 0.6° | 0.0° |
| C5 | C7 | N1 | C9 | 179.1° | 180.0° |
| C7 | C5 | C4 | H3 | 0.1° | 0.0° |
| C5 | C7 | H4 | H5 | 123.4° | 120.8° |
| C6 | C8 | N1 | C7 | 0.5° | 0.1° |
| C6 | C8 | N1 | H6 | 118.8° | 119.6° |
| C6 | C8 | N1 | H7 | 118.8° | 119.5° |
| C6 | C8 | N1 | C9 | 179.2° | 180.0° |
| C6 | C8 | H6 | H7 | 123.4° | 120.8° |
| C8 | C6 | C1 | H1 | 0.1° | 0.0° |
| C7 | N1 | C8 | C9 | 179.7° | 180.0° |
| C7 | N1 | C9 | O1 | 2.3° | 0.1° |
| C7 | N1 | C9 | C10 | 177.4° | 180.0° |
| N1 | C7 | H4 | H5 | 123.4° | 120.9° |
| C7 | N1 | C8 | H6 | 118.3° | 119.5° |
| C7 | N1 | C8 | H7 | 119.3° | 119.6° |
| C8 | N1 | C9 | O1 | 177.4° | 180.0° |
| C8 | N1 | C9 | C10 | 3.0° | 0.0° |
| C8 | N1 | C7 | H4 | 119.4° | 119.6° |
| C8 | N1 | C7 | H5 | 118.3° | 119.6° |
| N1 | C8 | H6 | H7 | 123.4° | 120.9° |
| N1 | C9 | O1 | C10 | 179.6° | 180.0° |
| C9 | N1 | C7 | H4 | 60.3° | 60.4° |
| C9 | N1 | C7 | H5 | 62.0° | 60.4° |
| C9 | N1 | C8 | H6 | 62.0° | 60.5° |
| C9 | N1 | C8 | H7 | 60.4° | 60.5° |
| N1 | C9 | C10 | H10 | 179.6° | 180.0° |
| N1 | C9 | C10 | H11 | 59.6° | 60.0° |
| N1 | C9 | C10 | H12 | 60.4° | 60.0° |
| O1 | C9 | C10 | H10 | 0.0° | 0.1° |
| O1 | C9 | C10 | H11 | 120.0° | 120.0° |
| O1 | C9 | C10 | H12 | 120.0° | 120.0° |
| C9 | C10 | H10 | H11 | 120.0° | 120.0° |
| C9 | C10 | H10 | H12 | 120.0° | 120.0° |
| C9 | C10 | H11 | H12 | 120.0° | 120.0° |
| H10 | C10 | H11 | H12 | 120.0° | 120.0° |
| H1 | C1 | C2 | H2 | 0.0° | 0.2° |
