UVJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.49Å | |
| N | C1 | doub | 1.30Å | 1.34Å | Aromatic |
| N | C2 | sing | 1.36Å | 1.40Å | Aromatic |
| C1 | N1 | sing | 1.36Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | C7 | sing | 1.41Å | 1.42Å | Aromatic |
| C3 | C4 | sing | 1.37Å | 1.40Å | Aromatic |
| O | C10 | doub | 1.21Å | 1.21Å | |
| N1 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| N1 | C8 | sing | 1.47Å | 1.45Å | |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| C9 | C8 | sing | 1.53Å | 1.55Å | |
| C7 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C10 | N2 | sing | 1.35Å | 1.36Å | |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | N | 125.3° | 124.9° |
| C | C1 | N1 | 122.0° | 125.0° |
| C1 | C | H6 | 109.5° | 109.4° |
| C1 | C | H7 | 109.5° | 109.4° |
| C1 | C | H8 | 109.5° | 109.5° |
| C1 | N | C2 | 105.5° | 109.6° |
| N | C1 | N1 | 112.7° | 110.1° |
| N | C2 | C3 | 129.0° | 133.6° |
| N | C2 | C7 | 109.7° | 106.9° |
| C1 | N1 | C7 | 106.4° | 107.3° |
| C1 | N1 | C8 | 127.7° | 126.4° |
| C3 | C2 | C7 | 121.2° | 119.5° |
| C2 | C3 | C4 | 116.0° | 119.9° |
| C2 | C3 | H9 | 122.0° | 120.1° |
| C2 | C7 | N1 | 105.6° | 106.0° |
| C2 | C7 | C6 | 122.0° | 119.8° |
| C3 | C4 | C5 | 122.5° | 120.7° |
| C3 | C4 | H1 | 118.8° | 119.6° |
| C4 | C3 | H9 | 122.0° | 120.1° |
| O | C10 | C9 | 124.5° | 120.0° |
| O | C10 | N2 | 118.2° | 120.0° |
| C7 | N1 | C8 | 125.9° | 126.3° |
| N1 | C7 | C6 | 132.3° | 134.2° |
| N1 | C8 | C9 | 110.0° | 109.5° |
| N1 | C8 | H4 | 109.3° | 109.4° |
| N1 | C8 | H5 | 109.4° | 109.4° |
| C10 | C9 | C8 | 109.1° | 109.5° |
| C9 | C10 | N2 | 117.2° | 120.0° |
| C10 | C9 | H10 | 109.6° | 109.5° |
| C10 | C9 | H11 | 109.5° | 109.5° |
| C9 | C8 | H4 | 109.3° | 109.5° |
| C9 | C8 | H5 | 109.3° | 109.5° |
| C8 | C9 | H10 | 109.5° | 109.5° |
| C8 | C9 | H11 | 109.5° | 109.5° |
| C7 | C6 | C5 | 116.9° | 119.7° |
| C7 | C6 | H3 | 121.5° | 120.2° |
| C4 | C5 | C6 | 121.3° | 120.4° |
| C5 | C4 | H1 | 118.7° | 119.6° |
| C4 | C5 | H2 | 119.3° | 119.9° |
| C10 | N2 | H12 | 120.0° | 120.0° |
| C10 | N2 | H13 | 120.0° | 120.0° |
| C6 | C5 | H2 | 119.3° | 119.7° |
| C5 | C6 | H3 | 121.5° | 120.1° |
| H4 | C8 | H5 | 109.5° | 109.5° |
| H6 | C | H7 | 109.5° | 109.5° |
| H6 | C | H8 | 109.5° | 109.5° |
| H7 | C | H8 | 109.5° | 109.5° |
| H10 | C9 | H11 | 109.5° | 109.5° |
| H12 | N2 | H13 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | N | N1 | 178.5° | 179.7° |
| C | C1 | N | C2 | 177.3° | 180.0° |
| C | C1 | N1 | C7 | 177.5° | 179.7° |
| C | C1 | N1 | C8 | 3.5° | 0.0° |
| C1 | C | H6 | H7 | 120.0° | 119.9° |
| C1 | C | H6 | H8 | 120.0° | 120.0° |
| C1 | C | H7 | H8 | 120.0° | 120.0° |
| C1 | N | C2 | C3 | 177.2° | 179.9° |
| C1 | N | C2 | C7 | 0.8° | 0.4° |
| N | C1 | N1 | C7 | 1.1° | 0.0° |
| N | C1 | N1 | C8 | 177.9° | 179.7° |
| N | C1 | C | H6 | 0.0° | 90.0° |
| N | C1 | C | H7 | 120.0° | 150.1° |
| N | C1 | C | H8 | 120.0° | 30.0° |
| C2 | N | C1 | N1 | 1.2° | 0.3° |
| N | C2 | C3 | C7 | 177.8° | 179.5° |
| N | C2 | C3 | C4 | 176.5° | 180.0° |
| N | C2 | C7 | N1 | 0.2° | 0.4° |
| N | C2 | C7 | C6 | 178.7° | 179.6° |
| N | C2 | C3 | H9 | 3.6° | 0.1° |
| C1 | N1 | C7 | C2 | 0.5° | 0.3° |
| C1 | N1 | C7 | C8 | 179.0° | 179.7° |
| C1 | N1 | C8 | C9 | 80.6° | 89.7° |
| C1 | N1 | C7 | C6 | 177.8° | 179.7° |
| C1 | N1 | C8 | H4 | 159.3° | 30.3° |
| C1 | N1 | C8 | H5 | 39.4° | 150.3° |
| N1 | C1 | C | H6 | 178.4° | 90.3° |
| N1 | C1 | C | H7 | 58.4° | 29.6° |
| N1 | C1 | C | H8 | 61.6° | 149.7° |
| C2 | C3 | C4 | H9 | 180.0° | 179.9° |
| C3 | C2 | C7 | N1 | 178.0° | 180.0° |
| C3 | C2 | C7 | C6 | 0.5° | 0.0° |
| C2 | C3 | C4 | C5 | 2.2° | 0.1° |
| C2 | C3 | C4 | H1 | 177.8° | 178.9° |
| C7 | C2 | C3 | C4 | 1.3° | 0.6° |
| C2 | C7 | N1 | C6 | 178.3° | 180.0° |
| C2 | C7 | N1 | C8 | 178.5° | 180.0° |
| C2 | C7 | C6 | C5 | 1.6° | 1.1° |
| C2 | C7 | C6 | H3 | 178.4° | 179.5° |
| C7 | C2 | C3 | H9 | 178.6° | 179.5° |
| C3 | C4 | C5 | H1 | 180.0° | 179.0° |
| C3 | C4 | C5 | C6 | 1.3° | 0.9° |
| C3 | C4 | C5 | H2 | 178.7° | 179.0° |
| O | C10 | C9 | N2 | 179.1° | 180.0° |
| O | C10 | C9 | C8 | 133.8° | 0.0° |
| O | C10 | C9 | H10 | 106.2° | 120.0° |
| O | C10 | C9 | H11 | 13.9° | 120.0° |
| O | C10 | N2 | H12 | 0.0° | 0.0° |
| O | C10 | N2 | H13 | 180.0° | 180.0° |
| C7 | N1 | C8 | C9 | 100.5° | 90.0° |
| N1 | C7 | C6 | C5 | 176.5° | 179.0° |
| N1 | C7 | C6 | H3 | 3.5° | 0.5° |
| C7 | N1 | C8 | H4 | 19.5° | 150.0° |
| C7 | N1 | C8 | H5 | 139.4° | 30.0° |
| N1 | C8 | C9 | C10 | 154.5° | 180.0° |
| N1 | C8 | C9 | H4 | 120.1° | 120.0° |
| N1 | C8 | C9 | H5 | 120.1° | 120.0° |
| C8 | N1 | C7 | C6 | 3.1° | 0.0° |
| N1 | C8 | H4 | H5 | 119.8° | 120.0° |
| N1 | C8 | C9 | H10 | 85.6° | 60.0° |
| N1 | C8 | C9 | H11 | 34.5° | 60.0° |
| C10 | C9 | C8 | H10 | 120.0° | 120.0° |
| C10 | C9 | C8 | H11 | 119.9° | 120.0° |
| C10 | C9 | C8 | H4 | 85.5° | 60.0° |
| C10 | C9 | C8 | H5 | 34.4° | 60.1° |
| C10 | C9 | H10 | H11 | 120.2° | 120.0° |
| C9 | C10 | N2 | H12 | 179.2° | 180.0° |
| C9 | C10 | N2 | H13 | 0.8° | 0.1° |
| C8 | C9 | C10 | N2 | 45.3° | 180.0° |
| C9 | C8 | H4 | H5 | 119.7° | 120.1° |
| C8 | C9 | H10 | H11 | 120.1° | 120.0° |
| C7 | C6 | C5 | C4 | 0.7° | 1.5° |
| C7 | C6 | C5 | H3 | 180.0° | 178.4° |
| C7 | C6 | C5 | H2 | 179.3° | 178.4° |
| C4 | C5 | C6 | H2 | 180.0° | 179.9° |
| C4 | C5 | C6 | H3 | 179.3° | 180.0° |
| C5 | C4 | C3 | H9 | 177.8° | 180.0° |
| N2 | C10 | C9 | H10 | 74.6° | 60.0° |
| N2 | C10 | C9 | H11 | 165.2° | 60.0° |
| C10 | N2 | H12 | H13 | 180.0° | 180.0° |
| C6 | C5 | C4 | H1 | 178.7° | 180.0° |
| H1 | C4 | C5 | H2 | 1.3° | 0.1° |
| H1 | C4 | C3 | H9 | 2.2° | 1.0° |
| H2 | C5 | C6 | H3 | 0.7° | 0.1° |
| H4 | C8 | C9 | H10 | 34.5° | 180.0° |
| H4 | C8 | C9 | H11 | 154.6° | 60.0° |
| H5 | C8 | C9 | H10 | 154.3° | 60.0° |
| H5 | C8 | C9 | H11 | 85.6° | 180.0° |
| H6 | C | H7 | H8 | 120.0° | 120.1° |
