DEW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C9 | sing | 1.47Å | 1.48Å | |
| C9 | C8 | sing | 1.51Å | 1.55Å | |
| O1 | C8 | doub | 1.21Å | 1.23Å | |
| C8 | N1 | sing | 1.35Å | 1.36Å | |
| N1 | C6 | sing | 1.47Å | 1.51Å | |
| N1 | C5 | sing | 1.47Å | 1.51Å | |
| C6 | C7 | sing | 1.53Å | 1.49Å | |
| C5 | C3 | sing | 1.52Å | 1.40Å | |
| C3 | C2 | sing | 1.39Å | 1.36Å | Aromatic |
| C3 | C4 | doub | 1.35Å | 1.36Å | Aromatic |
| C2 | C1 | doub | 1.33Å | 1.34Å | Aromatic |
| C7 | C4 | sing | 1.51Å | 1.43Å | |
| C4 | S1 | sing | 1.76Å | 1.68Å | Aromatic |
| C1 | S1 | sing | 1.76Å | 1.65Å | Aromatic |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| N2 | H9 | sing | 1.01Å | 1.00Å | |
| N2 | H10 | sing | 1.01Å | 1.00Å | |
| C1 | H12 | sing | 1.08Å | 1.08Å | |
| C2 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C9 | C8 | 111.2° | 109.5° |
| N2 | C9 | H7 | 109.0° | 109.5° |
| N2 | C9 | H8 | 109.0° | 109.4° |
| C9 | N2 | H9 | 109.5° | 111.0° |
| C9 | N2 | H10 | 109.5° | 111.0° |
| C9 | C8 | O1 | 119.4° | 120.0° |
| C9 | C8 | N1 | 118.7° | 120.0° |
| C8 | C9 | H7 | 109.0° | 109.5° |
| C8 | C9 | H8 | 109.0° | 109.4° |
| O1 | C8 | N1 | 122.0° | 120.0° |
| C8 | N1 | C6 | 117.2° | 120.9° |
| C8 | N1 | C5 | 124.9° | 120.8° |
| C6 | N1 | C5 | 117.9° | 118.4° |
| N1 | C6 | C7 | 110.7° | 108.6° |
| N1 | C6 | H3 | 109.2° | 109.6° |
| N1 | C6 | H4 | 109.2° | 109.8° |
| N1 | C5 | C3 | 109.6° | 107.8° |
| N1 | C5 | H1 | 109.4° | 109.8° |
| N1 | C5 | H2 | 109.4° | 109.8° |
| C6 | C7 | C4 | 109.1° | 109.1° |
| C7 | C6 | H3 | 109.1° | 109.6° |
| C7 | C6 | H4 | 109.2° | 109.6° |
| C6 | C7 | H5 | 109.5° | 109.5° |
| C6 | C7 | H6 | 109.5° | 109.5° |
| C5 | C3 | C2 | 127.5° | 123.6° |
| C5 | C3 | C4 | 118.1° | 122.6° |
| C3 | C5 | H1 | 109.4° | 109.8° |
| C3 | C5 | H2 | 109.4° | 109.8° |
| C2 | C3 | C4 | 114.4° | 113.8° |
| C3 | C2 | C1 | 115.3° | 115.7° |
| C3 | C2 | H13 | 122.4° | 122.2° |
| C3 | C4 | C7 | 120.5° | 125.1° |
| C3 | C4 | S1 | 106.2° | 109.8° |
| C2 | C1 | S1 | 107.3° | 109.6° |
| C2 | C1 | H12 | 126.3° | 125.2° |
| C1 | C2 | H13 | 122.3° | 122.2° |
| C7 | C4 | S1 | 133.3° | 125.1° |
| C4 | C7 | H5 | 109.5° | 109.6° |
| C4 | C7 | H6 | 109.5° | 109.5° |
| C4 | S1 | C1 | 96.7° | 91.1° |
| S1 | C1 | H12 | 126.3° | 125.2° |
| H1 | C5 | H2 | 109.5° | 109.8° |
| H3 | C6 | H4 | 109.5° | 109.6° |
| H5 | C7 | H6 | 109.5° | 109.6° |
| H7 | C9 | H8 | 109.5° | 109.5° |
| H9 | N2 | H10 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C9 | C8 | H7 | 120.3° | 120.1° |
| N2 | C9 | C8 | H8 | 120.3° | 119.9° |
| N2 | C9 | C8 | O1 | 9.2° | 0.1° |
| N2 | C9 | C8 | N1 | 171.3° | 180.0° |
| N2 | C9 | H7 | H8 | 119.2° | 120.0° |
| C9 | N2 | H9 | H10 | 120.0° | 123.9° |
| C9 | C8 | O1 | N1 | 179.5° | 179.9° |
| C9 | C8 | N1 | C6 | 179.7° | 180.0° |
| C9 | C8 | N1 | C5 | 0.9° | 0.1° |
| C8 | C9 | H7 | H8 | 119.2° | 120.0° |
| C8 | C9 | N2 | H9 | 180.0° | 180.0° |
| C8 | C9 | N2 | H10 | 60.0° | 56.0° |
| O1 | C8 | N1 | C6 | 0.8° | 0.1° |
| O1 | C8 | N1 | C5 | 179.6° | 180.0° |
| O1 | C8 | C9 | H7 | 129.5° | 120.0° |
| O1 | C8 | C9 | H8 | 111.1° | 120.0° |
| C8 | N1 | C6 | C5 | 178.9° | 179.9° |
| C8 | N1 | C6 | C7 | 174.6° | 115.1° |
| C8 | N1 | C5 | C3 | 140.5° | 134.9° |
| C8 | N1 | C5 | H1 | 20.5° | 15.3° |
| C8 | N1 | C5 | H2 | 99.5° | 105.5° |
| C8 | N1 | C6 | H3 | 54.4° | 4.7° |
| C8 | N1 | C6 | H4 | 65.2° | 125.1° |
| N1 | C8 | C9 | H7 | 51.0° | 59.9° |
| N1 | C8 | C9 | H8 | 68.4° | 60.1° |
| N1 | C6 | C7 | H3 | 120.2° | 119.7° |
| N1 | C6 | C7 | H4 | 120.2° | 119.9° |
| C6 | N1 | C5 | C3 | 38.2° | 45.0° |
| N1 | C6 | C7 | C4 | 47.6° | 45.5° |
| C6 | N1 | C5 | H1 | 158.2° | 164.6° |
| C6 | N1 | C5 | H2 | 81.8° | 74.6° |
| N1 | C6 | H3 | H4 | 119.4° | 120.6° |
| N1 | C6 | C7 | H5 | 72.3° | 74.4° |
| N1 | C6 | C7 | H6 | 167.5° | 165.4° |
| C5 | N1 | C6 | C7 | 6.5° | 64.9° |
| N1 | C5 | C3 | H1 | 120.0° | 119.6° |
| N1 | C5 | C3 | H2 | 120.0° | 119.6° |
| N1 | C5 | C3 | C2 | 137.4° | 168.6° |
| N1 | C5 | C3 | C4 | 42.2° | 11.6° |
| N1 | C5 | H1 | H2 | 119.9° | 120.8° |
| C5 | N1 | C6 | H3 | 126.7° | 175.4° |
| C5 | N1 | C6 | H4 | 113.7° | 54.9° |
| C6 | C7 | C4 | C3 | 48.9° | 18.2° |
| C6 | C7 | C4 | H5 | 119.9° | 119.9° |
| C6 | C7 | C4 | H6 | 119.9° | 119.9° |
| C6 | C7 | C4 | S1 | 132.7° | 162.2° |
| C7 | C6 | H3 | H4 | 119.4° | 120.3° |
| C6 | C7 | H5 | H6 | 120.2° | 120.2° |
| C5 | C3 | C2 | C4 | 179.5° | 179.9° |
| C5 | C3 | C2 | C1 | 180.0° | 179.5° |
| C5 | C3 | C4 | C7 | 1.0° | 0.6° |
| C5 | C3 | C4 | S1 | 179.8° | 179.7° |
| C3 | C5 | H1 | H2 | 119.9° | 120.8° |
| C5 | C3 | C2 | H13 | 0.0° | 0.3° |
| C3 | C2 | C1 | H13 | 180.0° | 179.8° |
| C2 | C3 | C4 | C7 | 179.4° | 179.5° |
| C2 | C3 | C4 | S1 | 0.6° | 0.1° |
| C3 | C2 | C1 | S1 | 0.0° | 0.3° |
| C2 | C3 | C5 | H1 | 17.3° | 49.0° |
| C2 | C3 | C5 | H2 | 102.6° | 71.8° |
| C3 | C2 | C1 | H12 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.4° | 0.3° |
| C3 | C4 | C7 | S1 | 178.4° | 179.6° |
| C3 | C4 | S1 | C1 | 0.5° | 0.0° |
| C4 | C3 | C5 | H1 | 162.2° | 131.2° |
| C4 | C3 | C5 | H2 | 77.9° | 108.0° |
| C3 | C4 | C7 | H5 | 71.0° | 101.7° |
| C3 | C4 | C7 | H6 | 168.8° | 138.1° |
| C4 | C3 | C2 | H13 | 179.6° | 179.9° |
| C2 | C1 | S1 | C4 | 0.3° | 0.2° |
| C2 | C1 | S1 | H12 | 180.0° | 179.7° |
| C7 | C4 | S1 | C1 | 179.1° | 179.7° |
| C4 | C7 | C6 | H3 | 167.8° | 165.3° |
| C4 | C7 | C6 | H4 | 72.6° | 74.4° |
| C4 | C7 | H5 | H6 | 120.2° | 120.2° |
| S1 | C4 | C7 | H5 | 107.4° | 77.9° |
| S1 | C4 | C7 | H6 | 12.7° | 42.3° |
| C4 | S1 | C1 | H12 | 179.7° | 179.9° |
| S1 | C1 | C2 | H13 | 180.0° | 179.9° |
| H3 | C6 | C7 | H5 | 47.9° | 45.4° |
| H3 | C6 | C7 | H6 | 72.3° | 74.8° |
| H4 | C6 | C7 | H5 | 167.5° | 165.7° |
| H4 | C6 | C7 | H6 | 47.3° | 45.5° |
| H7 | C9 | N2 | H9 | 59.7° | 60.0° |
| H7 | C9 | N2 | H10 | 60.3° | 176.1° |
| H8 | C9 | N2 | H9 | 59.7° | 60.0° |
| H8 | C9 | N2 | H10 | 179.8° | 63.9° |
| H12 | C1 | C2 | H13 | 0.0° | 0.1° |
