HWH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C10 | sing | 1.35Å | 1.36Å | |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C4 | C5 | sing | 1.51Å | 1.53Å | |
| C3 | N1 | sing | 1.46Å | 1.45Å | |
| C8 | C5 | sing | 1.46Å | 1.41Å | Aromatic |
| C8 | C7 | doub | 1.41Å | 1.37Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.34Å | 1.39Å | Aromatic |
| N1 | C2 | sing | 1.35Å | 1.45Å | |
| C7 | C12 | sing | 1.39Å | 1.42Å | Aromatic |
| C7 | N2 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.53Å | |
| C2 | O1 | doub | 1.21Å | 1.17Å | |
| C6 | N2 | sing | 1.37Å | 1.33Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C10 | C9 | 118.7° | 119.8° |
| F1 | C10 | C11 | 121.0° | 119.8° |
| C10 | C9 | C8 | 119.8° | 119.7° |
| C9 | C10 | C11 | 120.2° | 120.3° |
| C10 | C9 | H12 | 120.1° | 120.2° |
| C9 | C8 | C5 | 132.8° | 134.0° |
| C9 | C8 | C7 | 120.2° | 120.0° |
| C8 | C9 | H12 | 120.1° | 120.1° |
| C10 | C11 | C12 | 120.1° | 120.6° |
| C10 | C11 | H8 | 120.0° | 119.7° |
| C3 | C4 | C5 | 113.8° | 109.5° |
| C4 | C3 | N1 | 108.1° | 109.5° |
| C3 | C4 | H2 | 108.4° | 109.5° |
| C3 | C4 | H3 | 108.4° | 109.5° |
| C4 | C3 | H10 | 109.8° | 109.4° |
| C4 | C3 | H11 | 109.8° | 109.5° |
| C4 | C5 | C8 | 124.8° | 126.5° |
| C4 | C5 | C6 | 128.5° | 126.5° |
| C5 | C4 | H2 | 108.4° | 109.5° |
| C5 | C4 | H3 | 108.4° | 109.5° |
| C3 | N1 | C2 | 122.9° | 120.0° |
| C3 | N1 | H1 | 118.5° | 120.0° |
| N1 | C3 | H10 | 109.8° | 109.5° |
| N1 | C3 | H11 | 109.8° | 109.5° |
| C5 | C8 | C7 | 107.0° | 106.0° |
| C8 | C5 | C6 | 106.7° | 107.1° |
| C8 | C7 | C12 | 120.1° | 119.4° |
| C8 | C7 | N2 | 107.8° | 107.1° |
| C11 | C12 | C7 | 119.6° | 120.0° |
| C12 | C11 | H8 | 120.0° | 119.7° |
| C11 | C12 | H9 | 120.2° | 120.0° |
| C5 | C6 | N2 | 108.4° | 109.9° |
| C5 | C6 | H4 | 125.8° | 125.1° |
| N1 | C2 | C1 | 124.6° | 120.0° |
| N1 | C2 | O1 | 116.9° | 120.0° |
| C2 | N1 | H1 | 118.6° | 120.0° |
| C12 | C7 | N2 | 132.1° | 133.4° |
| C7 | C12 | H9 | 120.2° | 120.0° |
| C7 | N2 | C6 | 110.0° | 109.9° |
| C7 | N2 | H13 | 125.0° | 125.1° |
| C1 | C2 | O1 | 118.4° | 120.0° |
| C2 | C1 | H5 | 109.5° | 109.5° |
| C2 | C1 | H6 | 109.5° | 109.5° |
| C2 | C1 | H7 | 109.5° | 109.5° |
| N2 | C6 | H4 | 125.8° | 125.1° |
| C6 | N2 | H13 | 125.0° | 125.0° |
| H2 | C4 | H3 | 109.5° | 109.5° |
| H5 | C1 | H6 | 109.4° | 109.5° |
| H5 | C1 | H7 | 109.5° | 109.5° |
| H6 | C1 | H7 | 109.4° | 109.5° |
| H10 | C3 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C10 | C9 | C11 | 180.0° | 179.8° |
| F1 | C10 | C9 | C8 | 179.9° | 179.9° |
| F1 | C10 | C11 | C12 | 180.0° | 180.0° |
| F1 | C10 | C11 | H8 | 0.1° | 0.1° |
| F1 | C10 | C9 | H12 | 0.1° | 0.1° |
| C10 | C9 | C8 | H12 | 180.0° | 180.0° |
| C10 | C9 | C8 | C5 | 179.4° | 180.0° |
| C10 | C9 | C8 | C7 | 0.1° | 0.0° |
| C9 | C10 | C11 | C12 | 0.0° | 0.2° |
| C9 | C10 | C11 | H8 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.1° | 0.0° |
| C9 | C8 | C5 | C4 | 0.5° | 0.1° |
| C9 | C8 | C5 | C7 | 179.4° | 180.0° |
| C9 | C8 | C5 | C6 | 179.7° | 179.8° |
| C9 | C8 | C7 | C12 | 0.0° | 0.1° |
| C9 | C8 | C7 | N2 | 179.7° | 179.9° |
| C10 | C11 | C12 | H8 | 180.0° | 179.9° |
| C10 | C11 | C12 | C7 | 0.1° | 0.3° |
| C10 | C11 | C12 | H9 | 179.9° | 179.9° |
| C11 | C10 | C9 | H12 | 179.9° | 179.9° |
| C3 | C4 | C5 | H2 | 120.7° | 120.0° |
| C3 | C4 | C5 | H3 | 120.6° | 120.0° |
| C4 | C3 | N1 | H10 | 119.8° | 120.0° |
| C4 | C3 | N1 | H11 | 119.8° | 120.0° |
| C3 | C4 | C5 | C8 | 135.7° | 84.7° |
| C3 | C4 | C5 | C6 | 44.6° | 95.0° |
| C4 | C3 | N1 | C2 | 120.7° | 180.0° |
| C4 | C3 | N1 | H1 | 59.3° | 0.2° |
| C3 | C4 | H2 | H3 | 118.0° | 120.0° |
| C4 | C3 | H10 | H11 | 120.7° | 120.0° |
| C5 | C4 | C3 | N1 | 74.0° | 180.0° |
| C4 | C5 | C8 | C6 | 179.8° | 179.7° |
| C4 | C5 | C8 | C7 | 179.9° | 180.0° |
| C4 | C5 | C6 | N2 | 180.0° | 180.0° |
| C5 | C4 | H2 | H3 | 118.0° | 120.0° |
| C4 | C5 | C6 | H4 | 0.0° | 0.1° |
| C5 | C4 | C3 | H10 | 166.2° | 60.0° |
| C5 | C4 | C3 | H11 | 45.7° | 60.0° |
| C3 | N1 | C2 | H1 | 180.0° | 179.8° |
| C3 | N1 | C2 | C1 | 0.6° | 179.8° |
| C3 | N1 | C2 | O1 | 178.7° | 0.3° |
| N1 | C3 | C4 | H2 | 165.3° | 60.0° |
| N1 | C3 | C4 | H3 | 46.6° | 60.0° |
| N1 | C3 | H10 | H11 | 120.6° | 120.0° |
| C5 | C8 | C7 | C12 | 179.5° | 179.9° |
| C5 | C8 | C7 | N2 | 0.2° | 0.1° |
| C8 | C5 | C6 | N2 | 0.3° | 0.2° |
| C8 | C5 | C4 | H2 | 15.0° | 155.3° |
| C8 | C5 | C4 | H3 | 103.7° | 35.3° |
| C8 | C5 | C6 | H4 | 179.8° | 179.8° |
| C5 | C8 | C9 | H12 | 0.6° | 0.1° |
| C8 | C7 | C12 | C11 | 0.1° | 0.2° |
| C7 | C8 | C5 | C6 | 0.3° | 0.2° |
| C8 | C7 | C12 | N2 | 179.6° | 180.0° |
| C8 | C7 | N2 | C6 | 0.1° | 0.0° |
| C8 | C7 | C12 | H9 | 179.9° | 180.0° |
| C7 | C8 | C9 | H12 | 179.9° | 179.9° |
| C8 | C7 | N2 | H13 | 179.9° | 179.8° |
| C11 | C12 | C7 | H9 | 180.0° | 179.8° |
| C11 | C12 | C7 | N2 | 179.7° | 179.7° |
| C5 | C6 | N2 | C7 | 0.1° | 0.2° |
| C5 | C6 | N2 | H4 | 180.0° | 179.9° |
| C6 | C5 | C4 | H2 | 165.2° | 25.0° |
| C6 | C5 | C4 | H3 | 76.0° | 145.0° |
| C5 | C6 | N2 | H13 | 179.9° | 180.0° |
| N1 | C2 | C1 | O1 | 179.3° | 179.9° |
| N1 | C2 | C1 | H5 | 179.3° | 90.0° |
| N1 | C2 | C1 | H6 | 60.7° | 150.0° |
| N1 | C2 | C1 | H7 | 59.3° | 29.9° |
| C2 | N1 | C3 | H10 | 119.5° | 60.0° |
| C2 | N1 | C3 | H11 | 0.9° | 60.0° |
| C12 | C7 | N2 | C6 | 179.6° | 180.0° |
| C7 | C12 | C11 | H8 | 179.9° | 179.9° |
| C12 | C7 | N2 | H13 | 0.4° | 0.2° |
| C7 | N2 | C6 | H13 | 180.0° | 179.8° |
| C7 | N2 | C6 | H4 | 179.9° | 179.9° |
| N2 | C7 | C12 | H9 | 0.3° | 0.1° |
| C1 | C2 | N1 | H1 | 179.4° | 0.0° |
| C2 | C1 | H5 | H6 | 120.0° | 120.0° |
| C2 | C1 | H5 | H7 | 120.0° | 120.0° |
| C2 | C1 | H6 | H7 | 120.0° | 120.0° |
| O1 | C2 | N1 | H1 | 1.3° | 179.9° |
| O1 | C2 | C1 | H5 | 0.0° | 90.0° |
| O1 | C2 | C1 | H6 | 120.0° | 29.9° |
| O1 | C2 | C1 | H7 | 120.0° | 150.0° |
| H1 | N1 | C3 | H10 | 60.5° | 120.2° |
| H1 | N1 | C3 | H11 | 179.1° | 119.8° |
| H2 | C4 | C3 | H10 | 45.5° | 60.0° |
| H2 | C4 | C3 | H11 | 74.9° | 180.0° |
| H3 | C4 | C3 | H10 | 73.2° | 180.0° |
| H3 | C4 | C3 | H11 | 166.4° | 60.0° |
| H4 | C6 | N2 | H13 | 0.1° | 0.1° |
| H5 | C1 | H6 | H7 | 120.0° | 120.0° |
| H8 | C11 | C12 | H9 | 0.1° | 0.1° |
