BJN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.47Å | 1.49Å | |
| C6 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| C6 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C5 | sing | 1.32Å | 1.34Å | Aromatic |
| C | C1 | sing | 1.53Å | 1.52Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| N | H9 | sing | 1.01Å | 1.00Å | |
| N | H8 | sing | 1.01Å | 1.00Å | |
| N | H7 | sing | 1.01Å | 1.00Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | C1 | 111.3° | 109.4° |
| C | N | H9 | 109.5° | 109.5° |
| C | N | H8 | 109.4° | 109.5° |
| C | N | H7 | 109.5° | 109.5° |
| N | C | H11 | 109.0° | 109.4° |
| N | C | H10 | 109.0° | 109.5° |
| N1 | C6 | C2 | 124.4° | 120.8° |
| C6 | N1 | C5 | 117.2° | 121.7° |
| N1 | C6 | H3 | 117.8° | 119.7° |
| C6 | C2 | C1 | 122.1° | 120.4° |
| C6 | C2 | C3 | 116.9° | 119.1° |
| C2 | C6 | H3 | 117.8° | 119.6° |
| N1 | C5 | C4 | 123.1° | 120.8° |
| N1 | C5 | H4 | 118.4° | 119.6° |
| C | C1 | C2 | 111.8° | 109.5° |
| C | C1 | H2 | 108.9° | 109.5° |
| C | C1 | H1 | 108.9° | 109.5° |
| C1 | C | H11 | 109.0° | 109.5° |
| C1 | C | H10 | 109.0° | 109.5° |
| C1 | C2 | C3 | 121.0° | 120.5° |
| C2 | C1 | H2 | 108.9° | 109.4° |
| C2 | C1 | H1 | 108.9° | 109.5° |
| C2 | C3 | C4 | 119.9° | 118.5° |
| C2 | C3 | H6 | 120.0° | 120.8° |
| C5 | C4 | C3 | 118.5° | 119.2° |
| C4 | C5 | H4 | 118.4° | 119.6° |
| C5 | C4 | H5 | 120.8° | 120.4° |
| C3 | C4 | H5 | 120.7° | 120.4° |
| C4 | C3 | H6 | 120.0° | 120.8° |
| H2 | C1 | H1 | 109.4° | 109.4° |
| H9 | N | H8 | 109.4° | 109.5° |
| H9 | N | H7 | 109.5° | 109.4° |
| H8 | N | H7 | 109.5° | 109.4° |
| H11 | C | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | C1 | H11 | 120.3° | 119.9° |
| N | C | C1 | H10 | 120.3° | 120.0° |
| N | C | C1 | C2 | 174.7° | 180.0° |
| N | C | C1 | H2 | 64.9° | 60.0° |
| N | C | C1 | H1 | 54.3° | 60.0° |
| C | N | H9 | H8 | 120.0° | 120.0° |
| C | N | H9 | H7 | 120.0° | 120.0° |
| C | N | H8 | H7 | 120.0° | 120.0° |
| N | C | H11 | H10 | 119.2° | 120.0° |
| N1 | C6 | C2 | H3 | 180.0° | 179.7° |
| N1 | C6 | C2 | C1 | 178.3° | 180.0° |
| N1 | C6 | C2 | C3 | 0.5° | 0.0° |
| C6 | N1 | C5 | C4 | 0.3° | 0.0° |
| C6 | N1 | C5 | H4 | 179.7° | 180.0° |
| C2 | C6 | N1 | C5 | 0.3° | 0.0° |
| C6 | C2 | C1 | C | 83.6° | 90.0° |
| C6 | C2 | C1 | C3 | 178.8° | 180.0° |
| C6 | C2 | C3 | C4 | 0.1° | 0.0° |
| C6 | C2 | C1 | H2 | 156.1° | 150.0° |
| C6 | C2 | C1 | H1 | 36.8° | 30.0° |
| C6 | C2 | C3 | H6 | 179.9° | 180.0° |
| N1 | C5 | C4 | H4 | 180.0° | 180.0° |
| N1 | C5 | C4 | C3 | 0.7° | 0.0° |
| C5 | N1 | C6 | H3 | 179.7° | 179.7° |
| N1 | C5 | C4 | H5 | 179.3° | 180.0° |
| C | C1 | C2 | H2 | 120.4° | 120.0° |
| C | C1 | C2 | H1 | 120.4° | 120.0° |
| C | C1 | C2 | C3 | 95.2° | 90.0° |
| C | C1 | H2 | H1 | 118.9° | 120.0° |
| C1 | C | N | H9 | 180.0° | 60.0° |
| C1 | C | N | H8 | 60.0° | 180.0° |
| C1 | C | N | H7 | 60.0° | 60.0° |
| C1 | C | H11 | H10 | 119.1° | 120.0° |
| C1 | C2 | C3 | C4 | 178.7° | 180.0° |
| C2 | C1 | H2 | H1 | 118.9° | 119.9° |
| C1 | C2 | C6 | H3 | 1.7° | 0.3° |
| C1 | C2 | C3 | H6 | 1.3° | 0.0° |
| C2 | C1 | C | H11 | 54.4° | 60.1° |
| C2 | C1 | C | H10 | 65.0° | 60.0° |
| C2 | C3 | C4 | C5 | 0.4° | 0.0° |
| C2 | C3 | C4 | H6 | 180.0° | 180.0° |
| C3 | C2 | C1 | H2 | 25.2° | 30.1° |
| C3 | C2 | C1 | H1 | 144.4° | 150.0° |
| C3 | C2 | C6 | H3 | 179.5° | 179.7° |
| C2 | C3 | C4 | H5 | 179.6° | 180.0° |
| C5 | C4 | C3 | H5 | 180.0° | 180.0° |
| C5 | C4 | C3 | H6 | 179.6° | 180.0° |
| C3 | C4 | C5 | H4 | 179.3° | 180.0° |
| H2 | C1 | C | H11 | 174.8° | 179.9° |
| H2 | C1 | C | H10 | 55.4° | 60.0° |
| H1 | C1 | C | H11 | 66.0° | 59.9° |
| H1 | C1 | C | H10 | 174.6° | 180.0° |
| H4 | C5 | C4 | H5 | 0.7° | 0.0° |
| H5 | C4 | C3 | H6 | 0.4° | 0.0° |
| H9 | N | H8 | H7 | 120.0° | 120.0° |
| H9 | N | C | H11 | 59.7° | 60.0° |
| H9 | N | C | H10 | 59.7° | 180.0° |
| H8 | N | C | H11 | 60.3° | 60.1° |
| H8 | N | C | H10 | 179.7° | 60.0° |
| H7 | N | C | H11 | 179.7° | 179.9° |
| H7 | N | C | H10 | 60.3° | 60.0° |
