UWS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.45Å | |
| C1 | N2 | doub | 1.30Å | 1.35Å | Aromatic |
| C1 | C2 | sing | 1.41Å | 1.43Å | Aromatic |
| N2 | O1 | sing | 1.21Å | 1.33Å | Aromatic |
| C2 | C3 | doub | 1.35Å | 1.35Å | Aromatic |
| O1 | C3 | sing | 1.34Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.45Å | |
| C4 | N | sing | 1.46Å | 1.51Å | |
| N1 | N | sing | 1.28Å | 1.37Å | |
| N1 | C5 | doub | 1.30Å | 1.36Å | |
| N | C9 | sing | 1.35Å | 1.41Å | |
| O | C9 | doub | 1.22Å | 1.22Å | |
| C6 | C5 | sing | 1.51Å | 1.50Å | |
| C9 | C8 | sing | 1.41Å | 1.47Å | |
| C5 | C7 | sing | 1.40Å | 1.44Å | |
| C8 | C7 | doub | 1.37Å | 1.34Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | N2 | 124.9° | 126.8° |
| C | C1 | C2 | 125.2° | 126.8° |
| C1 | C | H8 | 109.5° | 109.4° |
| C1 | C | H9 | 109.4° | 109.4° |
| C1 | C | H10 | 109.5° | 109.5° |
| N2 | C1 | C2 | 109.8° | 106.3° |
| C1 | N2 | O1 | 107.3° | 111.6° |
| C1 | C2 | C3 | 103.4° | 104.1° |
| C1 | C2 | H11 | 128.3° | 128.0° |
| N2 | O1 | C3 | 109.2° | 111.6° |
| C2 | C3 | O1 | 110.3° | 106.4° |
| C2 | C3 | C4 | 133.3° | 126.8° |
| C3 | C2 | H11 | 128.3° | 128.0° |
| O1 | C3 | C4 | 116.0° | 126.8° |
| C3 | C4 | N | 119.4° | 109.4° |
| C3 | C4 | H1 | 106.9° | 109.4° |
| C3 | C4 | H2 | 107.0° | 109.5° |
| C4 | N | N1 | 119.4° | 119.2° |
| C4 | N | C9 | 116.7° | 119.2° |
| N | C4 | H1 | 106.9° | 109.5° |
| N | C4 | H2 | 107.0° | 109.5° |
| N | N1 | C5 | 117.3° | 122.4° |
| N1 | N | C9 | 123.3° | 121.7° |
| N1 | C5 | C6 | 118.1° | 119.7° |
| N1 | C5 | C7 | 123.5° | 120.5° |
| N | C9 | O | 119.0° | 120.4° |
| N | C9 | C8 | 116.3° | 119.3° |
| O | C9 | C8 | 124.7° | 120.3° |
| C6 | C5 | C7 | 118.4° | 119.8° |
| C5 | C6 | H3 | 109.5° | 109.5° |
| C5 | C6 | H4 | 109.4° | 109.4° |
| C5 | C6 | H5 | 109.5° | 109.5° |
| C9 | C8 | C7 | 121.2° | 117.8° |
| C9 | C8 | H7 | 119.4° | 121.1° |
| C5 | C7 | C8 | 118.3° | 118.3° |
| C5 | C7 | H6 | 120.8° | 120.9° |
| C8 | C7 | H6 | 120.9° | 120.8° |
| C7 | C8 | H7 | 119.4° | 121.1° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H3 | C6 | H4 | 109.5° | 109.5° |
| H3 | C6 | H5 | 109.5° | 109.5° |
| H4 | C6 | H5 | 109.5° | 109.4° |
| H8 | C | H9 | 109.5° | 109.5° |
| H8 | C | H10 | 109.5° | 109.5° |
| H9 | C | H10 | 109.4° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | N2 | C2 | 176.3° | 179.7° |
| C | C1 | N2 | O1 | 175.2° | 179.8° |
| C | C1 | C2 | C3 | 174.7° | 180.0° |
| C1 | C | H8 | H9 | 120.0° | 119.9° |
| C1 | C | H8 | H10 | 120.0° | 120.0° |
| C1 | C | H9 | H10 | 120.0° | 120.0° |
| C | C1 | C2 | H11 | 5.3° | 0.0° |
| N2 | C1 | C2 | C3 | 1.6° | 0.3° |
| C1 | N2 | O1 | C3 | 0.2° | 0.5° |
| N2 | C1 | C | H8 | 0.0° | 90.0° |
| N2 | C1 | C | H9 | 120.0° | 150.1° |
| N2 | C1 | C | H10 | 120.0° | 30.0° |
| N2 | C1 | C2 | H11 | 178.4° | 179.7° |
| C2 | C1 | N2 | O1 | 1.2° | 0.5° |
| C1 | C2 | C3 | H11 | 180.0° | 180.0° |
| C1 | C2 | C3 | O1 | 1.5° | 0.0° |
| C1 | C2 | C3 | C4 | 169.9° | 180.0° |
| C2 | C1 | C | H8 | 175.8° | 89.7° |
| C2 | C1 | C | H9 | 64.2° | 30.3° |
| C2 | C1 | C | H10 | 55.7° | 150.3° |
| N2 | O1 | C3 | C2 | 0.8° | 0.3° |
| N2 | O1 | C3 | C4 | 172.2° | 179.7° |
| C2 | C3 | O1 | C4 | 173.0° | 180.0° |
| C2 | C3 | C4 | N | 71.6° | 90.0° |
| C2 | C3 | C4 | H1 | 167.0° | 30.0° |
| C2 | C3 | C4 | H2 | 49.8° | 150.0° |
| O1 | C3 | C4 | N | 117.4° | 90.0° |
| O1 | C3 | C4 | H1 | 3.9° | 150.0° |
| O1 | C3 | C4 | H2 | 121.1° | 30.0° |
| O1 | C3 | C2 | H11 | 178.5° | 180.0° |
| C3 | C4 | N | H1 | 121.4° | 119.9° |
| C3 | C4 | N | H2 | 121.4° | 120.0° |
| C3 | C4 | N | N1 | 83.1° | 90.0° |
| C3 | C4 | N | C9 | 105.3° | 90.1° |
| C3 | C4 | H1 | H2 | 115.5° | 120.0° |
| C4 | C3 | C2 | H11 | 10.1° | 0.0° |
| C4 | N | N1 | C9 | 170.9° | 179.9° |
| C4 | N | N1 | C5 | 169.2° | 180.0° |
| C4 | N | C9 | O | 13.9° | 0.0° |
| C4 | N | C9 | C8 | 167.7° | 179.9° |
| N | C4 | H1 | H2 | 115.5° | 120.1° |
| N1 | N | C9 | O | 175.0° | 179.9° |
| N | N1 | C5 | C6 | 176.3° | 180.0° |
| N1 | N | C9 | C8 | 3.4° | 0.0° |
| N | N1 | C5 | C7 | 1.4° | 0.1° |
| N1 | N | C4 | H1 | 155.5° | 29.9° |
| N1 | N | C4 | H2 | 38.3° | 150.0° |
| C5 | N1 | N | C9 | 1.7° | 0.1° |
| N1 | C5 | C6 | C7 | 177.8° | 179.9° |
| N1 | C5 | C7 | C8 | 2.6° | 0.1° |
| N1 | C5 | C6 | H3 | 0.0° | 0.1° |
| N1 | C5 | C6 | H4 | 120.0° | 120.1° |
| N1 | C5 | C6 | H5 | 120.0° | 120.0° |
| N1 | C5 | C7 | H6 | 177.5° | 179.9° |
| N | C9 | O | C8 | 178.3° | 180.0° |
| N | C9 | C8 | C7 | 2.2° | 0.0° |
| C9 | N | C4 | H1 | 16.0° | 150.0° |
| C9 | N | C4 | H2 | 133.2° | 29.9° |
| N | C9 | C8 | H7 | 177.9° | 180.0° |
| O | C9 | C8 | C7 | 176.2° | 180.0° |
| O | C9 | C8 | H7 | 3.8° | 0.0° |
| C6 | C5 | C7 | C8 | 175.1° | 180.0° |
| C5 | C6 | H3 | H4 | 120.0° | 119.9° |
| C5 | C6 | H3 | H5 | 120.0° | 120.1° |
| C5 | C6 | H4 | H5 | 120.0° | 120.0° |
| C6 | C5 | C7 | H6 | 4.8° | 0.0° |
| C9 | C8 | C7 | C5 | 0.6° | 0.0° |
| C9 | C8 | C7 | H7 | 180.0° | 180.0° |
| C9 | C8 | C7 | H6 | 179.4° | 180.0° |
| C5 | C7 | C8 | H6 | 180.0° | 180.0° |
| C7 | C5 | C6 | H3 | 177.8° | 180.0° |
| C7 | C5 | C6 | H4 | 57.8° | 60.0° |
| C7 | C5 | C6 | H5 | 62.1° | 59.9° |
| C5 | C7 | C8 | H7 | 179.3° | 180.0° |
| H3 | C6 | H4 | H5 | 120.0° | 120.1° |
| H6 | C7 | C8 | H7 | 0.6° | 0.0° |
| H8 | C | H9 | H10 | 120.0° | 120.1° |
