601
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | N1 | sing | 1.37Å | 1.41Å | |
| O | C6 | doub | 1.22Å | 1.22Å | |
| N1 | C6 | sing | 1.35Å | 1.34Å | |
| C6 | C5 | sing | 1.48Å | 1.50Å | |
| C7 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | N | sing | 1.39Å | 1.38Å | |
| C1 | N | sing | 1.46Å | 1.45Å | |
| N | C | sing | 1.47Å | 1.45Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| N2 | H5 | sing | 1.01Å | 1.00Å | |
| N2 | H6 | sing | 1.01Å | 1.00Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | N1 | C6 | 121.2° | 120.0° |
| N2 | N1 | H2 | 119.4° | 120.0° |
| N1 | N2 | H5 | 109.5° | 111.0° |
| N1 | N2 | H6 | 109.4° | 111.0° |
| O | C6 | N1 | 121.1° | 120.0° |
| O | C6 | C5 | 121.6° | 120.0° |
| N1 | C6 | C5 | 117.2° | 120.0° |
| C6 | N1 | H2 | 119.4° | 120.0° |
| C6 | C5 | C7 | 122.6° | 120.1° |
| C6 | C5 | C4 | 119.2° | 120.1° |
| C5 | C7 | C8 | 121.0° | 119.9° |
| C7 | C5 | C4 | 118.0° | 119.8° |
| C5 | C7 | H3 | 119.5° | 120.0° |
| C7 | C8 | C2 | 121.1° | 120.1° |
| C8 | C7 | H3 | 119.5° | 120.1° |
| C7 | C8 | H4 | 119.5° | 119.9° |
| C5 | C4 | C3 | 121.2° | 120.0° |
| C5 | C4 | H1 | 119.4° | 120.0° |
| C8 | C2 | C3 | 118.0° | 120.1° |
| C8 | C2 | N | 121.2° | 120.0° |
| C2 | C8 | H4 | 119.4° | 119.9° |
| C4 | C3 | C2 | 120.8° | 120.1° |
| C3 | C4 | H1 | 119.4° | 120.0° |
| C4 | C3 | H7 | 119.6° | 119.9° |
| C3 | C2 | N | 120.9° | 119.9° |
| C2 | C3 | H7 | 119.6° | 120.0° |
| C2 | N | C1 | 121.1° | 120.0° |
| C2 | N | C | 121.4° | 120.0° |
| C1 | N | C | 117.5° | 120.0° |
| N | C1 | H8 | 109.5° | 109.5° |
| N | C1 | H9 | 109.5° | 109.5° |
| N | C1 | H10 | 109.4° | 109.4° |
| N | C | H11 | 109.5° | 109.5° |
| N | C | H12 | 109.5° | 109.5° |
| N | C | H13 | 109.5° | 109.5° |
| H5 | N2 | H6 | 109.5° | 111.0° |
| H8 | C1 | H9 | 109.5° | 109.5° |
| H8 | C1 | H10 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.5° |
| H11 | C | H12 | 109.5° | 109.5° |
| H11 | C | H13 | 109.5° | 109.4° |
| H12 | C | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | N1 | C6 | O | 0.4° | 0.0° |
| N2 | N1 | C6 | H2 | 180.0° | 179.9° |
| N2 | N1 | C6 | C5 | 178.7° | 180.0° |
| N1 | N2 | H5 | H6 | 120.0° | 124.0° |
| O | C6 | N1 | C5 | 178.4° | 180.0° |
| O | C6 | C5 | C7 | 161.1° | 180.0° |
| O | C6 | C5 | C4 | 15.1° | 0.0° |
| O | C6 | N1 | H2 | 179.6° | 179.9° |
| N1 | C6 | C5 | C7 | 17.2° | 0.0° |
| N1 | C6 | C5 | C4 | 166.6° | 180.0° |
| C6 | N1 | N2 | H5 | 180.0° | 179.9° |
| C6 | N1 | N2 | H6 | 60.0° | 56.1° |
| C6 | C5 | C7 | C4 | 176.2° | 180.0° |
| C6 | C5 | C7 | C8 | 174.7° | 180.0° |
| C6 | C5 | C4 | C3 | 175.6° | 180.0° |
| C6 | C5 | C4 | H1 | 4.4° | 0.3° |
| C5 | C6 | N1 | H2 | 1.3° | 0.1° |
| C6 | C5 | C7 | H3 | 5.3° | 0.0° |
| C5 | C7 | C8 | H3 | 180.0° | 180.0° |
| C5 | C7 | C8 | C2 | 0.7° | 0.1° |
| C7 | C5 | C4 | C3 | 0.8° | 0.0° |
| C7 | C5 | C4 | H1 | 179.2° | 179.7° |
| C5 | C7 | C8 | H4 | 179.3° | 180.0° |
| C8 | C7 | C5 | C4 | 1.5° | 0.0° |
| C7 | C8 | C2 | H4 | 180.0° | 179.9° |
| C7 | C8 | C2 | C3 | 0.9° | 0.1° |
| C7 | C8 | C2 | N | 177.8° | 180.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 0.8° | 0.1° |
| C4 | C5 | C7 | H3 | 178.4° | 180.0° |
| C5 | C4 | C3 | H7 | 179.2° | 179.7° |
| C8 | C2 | C3 | C4 | 1.6° | 0.1° |
| C8 | C2 | C3 | N | 178.7° | 179.9° |
| C8 | C2 | N | C1 | 2.2° | 180.0° |
| C8 | C2 | N | C | 179.4° | 0.1° |
| C2 | C8 | C7 | H3 | 179.3° | 179.9° |
| C8 | C2 | C3 | H7 | 178.4° | 179.7° |
| C4 | C3 | C2 | H7 | 180.0° | 179.8° |
| C4 | C3 | C2 | N | 177.0° | 180.0° |
| C3 | C2 | N | C1 | 176.4° | 0.1° |
| C3 | C2 | N | C | 0.8° | 180.0° |
| C2 | C3 | C4 | H1 | 179.2° | 179.8° |
| C3 | C2 | C8 | H4 | 179.1° | 180.0° |
| C2 | N | C1 | C | 177.3° | 179.9° |
| N | C2 | C8 | H4 | 2.2° | 0.1° |
| N | C2 | C3 | H7 | 3.0° | 0.2° |
| C2 | N | C1 | H8 | 180.0° | 59.9° |
| C2 | N | C1 | H9 | 60.0° | 180.0° |
| C2 | N | C1 | H10 | 60.0° | 60.0° |
| C2 | N | C | H11 | 180.0° | 90.0° |
| C2 | N | C | H12 | 60.0° | 150.0° |
| C2 | N | C | H13 | 60.0° | 29.9° |
| N | C1 | H8 | H9 | 120.0° | 120.0° |
| N | C1 | H8 | H10 | 120.0° | 119.9° |
| N | C1 | H9 | H10 | 120.0° | 120.0° |
| C1 | N | C | H11 | 2.7° | 90.0° |
| C1 | N | C | H12 | 122.8° | 29.9° |
| C1 | N | C | H13 | 117.3° | 150.0° |
| C | N | C1 | H8 | 2.7° | 120.0° |
| C | N | C1 | H9 | 117.3° | 0.1° |
| C | N | C1 | H10 | 122.7° | 120.1° |
| N | C | H11 | H12 | 120.0° | 120.0° |
| N | C | H11 | H13 | 120.0° | 120.0° |
| N | C | H12 | H13 | 120.0° | 120.0° |
| H1 | C4 | C3 | H7 | 0.8° | 0.0° |
| H2 | N1 | N2 | H5 | 0.0° | 0.0° |
| H2 | N1 | N2 | H6 | 120.0° | 124.0° |
| H3 | C7 | C8 | H4 | 0.7° | 0.0° |
| H8 | C1 | H9 | H10 | 120.0° | 120.0° |
| H11 | C | H12 | H13 | 120.0° | 120.0° |
