W0D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C6 | doub | 1.37Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | N2 | sing | 1.36Å | 1.38Å | Aromatic |
| C8 | C3 | doub | 1.41Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| N2 | C2 | doub | 1.30Å | 1.35Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | N1 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | N1 | sing | 1.36Å | 1.32Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.48Å | |
| C1 | N | sing | 1.46Å | 1.45Å | |
| N | C | sing | 1.35Å | 1.33Å | |
| O | C | doub | 1.22Å | 1.23Å | |
| C | C9 | sing | 1.47Å | 1.47Å | |
| C9 | O1 | sing | 1.35Å | 1.36Å | Aromatic |
| C9 | C10 | doub | 1.36Å | 1.35Å | Aromatic |
| O1 | C12 | sing | 1.34Å | 1.36Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
| C12 | C11 | doub | 1.35Å | 1.33Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C7 | C8 | 117.7° | 119.9° |
| C7 | C6 | C5 | 121.0° | 120.7° |
| C7 | C6 | H4 | 119.5° | 119.7° |
| C6 | C7 | H5 | 121.2° | 120.1° |
| C7 | C8 | N2 | 132.4° | 133.6° |
| C7 | C8 | C3 | 122.0° | 119.4° |
| C8 | C7 | H5 | 121.1° | 120.0° |
| C6 | C5 | C4 | 121.1° | 120.4° |
| C6 | C5 | H3 | 119.4° | 119.8° |
| C5 | C6 | H4 | 119.5° | 119.6° |
| N2 | C8 | C3 | 105.6° | 106.9° |
| C8 | N2 | C2 | 107.1° | 109.7° |
| C8 | C3 | C4 | 120.0° | 119.8° |
| C8 | C3 | N1 | 109.5° | 106.0° |
| C5 | C4 | C3 | 118.3° | 119.7° |
| C5 | C4 | H2 | 120.8° | 120.1° |
| C4 | C5 | H3 | 119.5° | 119.8° |
| N2 | C2 | N1 | 112.9° | 110.1° |
| N2 | C2 | C1 | 122.2° | 125.0° |
| C4 | C3 | N1 | 130.5° | 134.1° |
| C3 | C4 | H2 | 120.9° | 120.2° |
| C3 | N1 | C2 | 105.0° | 107.3° |
| C3 | N1 | H1 | 127.5° | 126.4° |
| N1 | C2 | C1 | 124.9° | 124.9° |
| C2 | N1 | H1 | 127.5° | 126.3° |
| C2 | C1 | N | 110.1° | 109.5° |
| C2 | C1 | H10 | 109.3° | 109.5° |
| C2 | C1 | H11 | 109.3° | 109.4° |
| C1 | N | C | 121.1° | 120.0° |
| C1 | N | H9 | 119.4° | 120.0° |
| N | C1 | H10 | 109.3° | 109.5° |
| N | C1 | H11 | 109.3° | 109.5° |
| N | C | O | 123.0° | 120.0° |
| N | C | C9 | 116.2° | 120.0° |
| C | N | H9 | 119.4° | 120.0° |
| O | C | C9 | 120.8° | 120.0° |
| C | C9 | O1 | 118.1° | 126.0° |
| C | C9 | C10 | 132.1° | 126.0° |
| O1 | C9 | C10 | 109.8° | 108.0° |
| C9 | O1 | C12 | 105.9° | 109.4° |
| C9 | C10 | C11 | 106.5° | 106.7° |
| C9 | C10 | H6 | 126.7° | 126.7° |
| O1 | C12 | C11 | 110.9° | 108.7° |
| O1 | C12 | H7 | 124.6° | 125.6° |
| C10 | C11 | C12 | 106.8° | 107.1° |
| C11 | C10 | H6 | 126.7° | 126.6° |
| C10 | C11 | H8 | 126.6° | 126.4° |
| C11 | C12 | H7 | 124.5° | 125.7° |
| C12 | C11 | H8 | 126.6° | 126.4° |
| H10 | C1 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C7 | C8 | H5 | 180.0° | 179.9° |
| C7 | C6 | C5 | H4 | 180.0° | 179.9° |
| C6 | C7 | C8 | N2 | 175.4° | 179.9° |
| C6 | C7 | C8 | C3 | 0.7° | 0.1° |
| C7 | C6 | C5 | C4 | 0.4° | 0.0° |
| C7 | C6 | C5 | H3 | 179.6° | 180.0° |
| C8 | C7 | C6 | C5 | 1.2° | 0.1° |
| C7 | C8 | N2 | C3 | 176.6° | 179.8° |
| C7 | C8 | N2 | C2 | 175.8° | 179.8° |
| C7 | C8 | C3 | C4 | 0.7° | 0.1° |
| C7 | C8 | C3 | N1 | 176.5° | 179.7° |
| C8 | C7 | C6 | H4 | 178.8° | 180.0° |
| C6 | C5 | C4 | H3 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 1.0° | 0.0° |
| C6 | C5 | C4 | H2 | 179.0° | 180.0° |
| C5 | C6 | C7 | H5 | 178.8° | 180.0° |
| N2 | C8 | C3 | C4 | 177.7° | 179.9° |
| N2 | C8 | C3 | N1 | 0.5° | 0.5° |
| C8 | N2 | C2 | N1 | 0.7° | 0.1° |
| C8 | N2 | C2 | C1 | 178.0° | 180.0° |
| N2 | C8 | C7 | H5 | 4.6° | 0.1° |
| C8 | C3 | C4 | C5 | 1.5° | 0.0° |
| C3 | C8 | N2 | C2 | 0.7° | 0.3° |
| C8 | C3 | C4 | N1 | 176.5° | 179.5° |
| C8 | C3 | N1 | C2 | 0.1° | 0.4° |
| C8 | C3 | N1 | H1 | 179.9° | 179.9° |
| C8 | C3 | C4 | H2 | 178.5° | 180.0° |
| C3 | C8 | C7 | H5 | 179.3° | 180.0° |
| C5 | C4 | C3 | H2 | 180.0° | 180.0° |
| C5 | C4 | C3 | N1 | 175.0° | 179.5° |
| C4 | C5 | C6 | H4 | 179.7° | 179.9° |
| N2 | C2 | N1 | C3 | 0.4° | 0.2° |
| N2 | C2 | N1 | C1 | 178.7° | 179.9° |
| N2 | C2 | C1 | N | 164.0° | 84.9° |
| N2 | C2 | N1 | H1 | 179.6° | 179.9° |
| N2 | C2 | C1 | H10 | 43.9° | 155.0° |
| N2 | C2 | C1 | H11 | 75.9° | 35.0° |
| C4 | C3 | N1 | C2 | 176.9° | 179.9° |
| C4 | C3 | N1 | H1 | 3.1° | 0.4° |
| C3 | C4 | C5 | H3 | 179.0° | 180.0° |
| C3 | N1 | C2 | H1 | 180.0° | 179.7° |
| C3 | N1 | C2 | C1 | 178.3° | 179.7° |
| N1 | C3 | C4 | H2 | 5.0° | 0.5° |
| N1 | C2 | C1 | N | 17.4° | 95.0° |
| N1 | C2 | C1 | H10 | 137.5° | 25.0° |
| N1 | C2 | C1 | H11 | 102.7° | 145.0° |
| C2 | C1 | N | H10 | 120.1° | 120.1° |
| C2 | C1 | N | H11 | 120.1° | 119.9° |
| C2 | C1 | N | C | 106.5° | 180.0° |
| C1 | C2 | N1 | H1 | 1.7° | 0.0° |
| C2 | C1 | N | H9 | 73.5° | 0.0° |
| C2 | C1 | H10 | H11 | 119.7° | 120.0° |
| C1 | N | C | H9 | 180.0° | 179.9° |
| C1 | N | C | O | 0.8° | 0.1° |
| C1 | N | C | C9 | 179.4° | 180.0° |
| N | C1 | H10 | H11 | 119.7° | 120.0° |
| N | C | O | C9 | 178.5° | 179.9° |
| N | C | C9 | O1 | 0.0° | 0.1° |
| N | C | C9 | C10 | 178.6° | 180.0° |
| C | N | C1 | H10 | 13.6° | 60.0° |
| C | N | C1 | H11 | 133.4° | 60.0° |
| O | C | C9 | O1 | 178.6° | 179.9° |
| O | C | C9 | C10 | 0.1° | 0.1° |
| O | C | N | H9 | 179.2° | 179.9° |
| C | C9 | O1 | C10 | 178.9° | 180.0° |
| C | C9 | O1 | C12 | 178.1° | 180.0° |
| C | C9 | C10 | C11 | 177.9° | 180.0° |
| C | C9 | C10 | H6 | 2.1° | 0.3° |
| C9 | C | N | H9 | 0.6° | 0.0° |
| O1 | C9 | C10 | C11 | 0.8° | 0.0° |
| C9 | O1 | C12 | C11 | 0.6° | 0.1° |
| O1 | C9 | C10 | H6 | 179.2° | 179.7° |
| C9 | O1 | C12 | H7 | 179.4° | 180.0° |
| C10 | C9 | O1 | C12 | 0.9° | 0.1° |
| C9 | C10 | C11 | H6 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 0.4° | 0.0° |
| C9 | C10 | C11 | H8 | 179.6° | 179.7° |
| O1 | C12 | C11 | C10 | 0.1° | 0.0° |
| O1 | C12 | C11 | H7 | 180.0° | 180.0° |
| O1 | C12 | C11 | H8 | 179.9° | 179.7° |
| C10 | C11 | C12 | H8 | 180.0° | 179.7° |
| C10 | C11 | C12 | H7 | 179.9° | 180.0° |
| C12 | C11 | C10 | H6 | 179.6° | 179.7° |
| H2 | C4 | C5 | H3 | 1.0° | 0.0° |
| H3 | C5 | C6 | H4 | 0.3° | 0.1° |
| H4 | C6 | C7 | H5 | 1.2° | 0.1° |
| H6 | C10 | C11 | H8 | 0.4° | 0.0° |
| H7 | C12 | C11 | H8 | 0.1° | 0.3° |
| H9 | N | C1 | H10 | 166.4° | 120.1° |
| H9 | N | C1 | H11 | 46.6° | 119.9° |
