H3H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.35Å | 1.35Å | Aromatic |
| C10 | O1 | sing | 1.34Å | 1.38Å | Aromatic |
| C7 | C9 | sing | 1.48Å | 1.49Å | |
| C7 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | O | sing | 1.36Å | 1.38Å | |
| C9 | C19 | sing | 1.47Å | 1.44Å | Aromatic |
| O1 | C11 | sing | 1.35Å | 1.37Å | Aromatic |
| O | C1 | sing | 1.43Å | 1.45Å | |
| C19 | C11 | doub | 1.40Å | 1.35Å | Aromatic |
| C19 | N2 | sing | 1.33Å | 1.33Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | C | sing | 1.53Å | 1.49Å | |
| C1 | C2 | sing | 1.53Å | 1.49Å | |
| N2 | C14 | doub | 1.32Å | 1.34Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.48Å | 1.47Å | |
| C15 | C18 | doub | 1.36Å | 1.37Å | Aromatic |
| C15 | C16 | sing | 1.41Å | 1.42Å | Aromatic |
| C18 | N1 | sing | 1.35Å | 1.34Å | Aromatic |
| N1 | C17 | sing | 1.46Å | 1.46Å | |
| N1 | N | sing | 1.40Å | 1.37Å | Aromatic |
| C16 | N | doub | 1.31Å | 1.33Å | 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 | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | C4 | 120.5° | 120.2° |
| C5 | C6 | C7 | 120.4° | 120.0° |
| C6 | C5 | H2 | 119.8° | 120.0° |
| C5 | C6 | H3 | 119.8° | 120.0° |
| C5 | C4 | C3 | 119.2° | 120.2° |
| C5 | C4 | H1 | 120.4° | 119.9° |
| C4 | C5 | H2 | 119.8° | 119.9° |
| C6 | C7 | C9 | 120.6° | 120.1° |
| C6 | C7 | C8 | 119.2° | 119.8° |
| C7 | C6 | H3 | 119.8° | 120.0° |
| C4 | C3 | C8 | 120.8° | 120.0° |
| C4 | C3 | O | 114.3° | 120.0° |
| C3 | C4 | H1 | 120.4° | 119.9° |
| C9 | C10 | O1 | 111.4° | 109.9° |
| C10 | C9 | C7 | 126.1° | 127.0° |
| C10 | C9 | C19 | 105.8° | 106.0° |
| C9 | C10 | H5 | 124.3° | 125.1° |
| C10 | O1 | C11 | 105.1° | 111.0° |
| O1 | C10 | H5 | 124.3° | 125.0° |
| C9 | C7 | C8 | 120.2° | 120.1° |
| C7 | C9 | C19 | 128.1° | 127.0° |
| C7 | C8 | C3 | 119.8° | 119.8° |
| C7 | C8 | H4 | 120.1° | 120.1° |
| C8 | C3 | O | 124.5° | 120.0° |
| C3 | C8 | H4 | 120.1° | 120.1° |
| C3 | O | C1 | 120.6° | 117.0° |
| C9 | C19 | C11 | 106.2° | 105.3° |
| C9 | C19 | N2 | 130.0° | 133.9° |
| O1 | C11 | C19 | 111.5° | 107.7° |
| O1 | C11 | C12 | 129.9° | 133.3° |
| O | C1 | C | 110.3° | 109.5° |
| O | C1 | C2 | 103.6° | 109.5° |
| O | C1 | H13 | 110.3° | 109.5° |
| C11 | C19 | N2 | 123.8° | 120.7° |
| C19 | C11 | C12 | 118.6° | 119.0° |
| C19 | N2 | C14 | 117.6° | 121.4° |
| C11 | C12 | C13 | 119.5° | 118.5° |
| C11 | C12 | H6 | 120.3° | 120.8° |
| C | C1 | C2 | 113.1° | 109.5° |
| C | C1 | H13 | 109.7° | 109.5° |
| C1 | C | H17 | 109.5° | 109.5° |
| C1 | C | H18 | 109.4° | 109.5° |
| C1 | C | H19 | 109.5° | 109.4° |
| C2 | C1 | H13 | 109.7° | 109.4° |
| C1 | C2 | H14 | 109.5° | 109.4° |
| C1 | C2 | H15 | 109.5° | 109.4° |
| C1 | C2 | H16 | 109.4° | 109.5° |
| N2 | C14 | C13 | 122.5° | 120.9° |
| N2 | C14 | C15 | 115.5° | 119.6° |
| C12 | C13 | C14 | 117.9° | 119.6° |
| C13 | C12 | H6 | 120.3° | 120.7° |
| C12 | C13 | H7 | 121.0° | 120.2° |
| C13 | C14 | C15 | 121.9° | 119.5° |
| C14 | C13 | H7 | 121.0° | 120.2° |
| C14 | C15 | C18 | 127.2° | 126.2° |
| C14 | C15 | C16 | 128.4° | 126.3° |
| C18 | C15 | C16 | 104.2° | 107.6° |
| C15 | C18 | N1 | 106.8° | 107.6° |
| C15 | C18 | H12 | 126.6° | 126.2° |
| C15 | C16 | N | 112.4° | 108.1° |
| C15 | C16 | H11 | 123.8° | 125.9° |
| C18 | N1 | C17 | 127.7° | 125.9° |
| C18 | N1 | N | 113.6° | 108.2° |
| N1 | C18 | H12 | 126.6° | 126.2° |
| C17 | N1 | N | 118.6° | 125.9° |
| N1 | C17 | H8 | 109.5° | 109.5° |
| N1 | C17 | H9 | 109.5° | 109.5° |
| N1 | C17 | H10 | 109.5° | 109.5° |
| N1 | N | C16 | 103.0° | 108.5° |
| N | C16 | H11 | 123.8° | 126.0° |
| H8 | C17 | H9 | 109.5° | 109.5° |
| H8 | C17 | H10 | 109.5° | 109.4° |
| H9 | C17 | H10 | 109.5° | 109.5° |
| H14 | C2 | H15 | 109.5° | 109.5° |
| H14 | C2 | H16 | 109.5° | 109.5° |
| H15 | C2 | H16 | 109.5° | 109.5° |
| H17 | C | H18 | 109.5° | 109.5° |
| H17 | C | H19 | 109.5° | 109.5° |
| H18 | C | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C5 | C6 | C7 | H3 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.7° | 0.0° |
| C5 | C6 | C7 | C9 | 177.2° | 180.0° |
| C5 | C6 | C7 | C8 | 4.3° | 0.0° |
| C6 | C5 | C4 | H1 | 179.3° | 179.7° |
| C4 | C5 | C6 | C7 | 3.6° | 0.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C5 | C4 | C3 | C8 | 4.2° | 0.1° |
| C5 | C4 | C3 | O | 168.7° | 179.7° |
| C4 | C5 | C6 | H3 | 176.4° | 179.9° |
| C6 | C7 | C9 | C10 | 9.3° | 130.0° |
| C6 | C7 | C9 | C8 | 178.5° | 180.0° |
| C6 | C7 | C8 | C3 | 0.8° | 0.1° |
| C6 | C7 | C9 | C19 | 171.7° | 50.0° |
| C7 | C6 | C5 | H2 | 176.4° | 180.0° |
| C6 | C7 | C8 | H4 | 179.1° | 180.0° |
| C4 | C3 | C8 | C7 | 3.4° | 0.1° |
| C4 | C3 | C8 | O | 172.2° | 179.6° |
| C4 | C3 | O | C1 | 146.3° | 174.6° |
| C3 | C4 | C5 | H2 | 179.3° | 180.0° |
| C4 | C3 | C8 | H4 | 176.6° | 180.0° |
| C9 | C10 | O1 | H5 | 180.0° | 180.0° |
| C10 | C9 | C7 | C19 | 179.0° | 179.9° |
| C10 | C9 | C7 | C8 | 169.1° | 49.9° |
| C9 | C10 | O1 | C11 | 0.1° | 0.0° |
| C10 | C9 | C19 | C11 | 2.2° | 0.0° |
| C10 | C9 | C19 | N2 | 179.7° | 180.0° |
| O1 | C10 | C9 | C7 | 179.6° | 180.0° |
| O1 | C10 | C9 | C19 | 1.3° | 0.0° |
| C10 | O1 | C11 | C19 | 1.6° | 0.0° |
| C10 | O1 | C11 | C12 | 177.0° | 180.0° |
| C9 | C7 | C8 | C3 | 179.3° | 179.9° |
| C7 | C9 | C19 | C11 | 178.7° | 179.9° |
| C7 | C9 | C19 | N2 | 1.2° | 0.0° |
| C9 | C7 | C6 | H3 | 2.8° | 0.0° |
| C9 | C7 | C8 | H4 | 0.7° | 0.0° |
| C7 | C9 | C10 | H5 | 0.4° | 0.1° |
| C7 | C8 | C3 | H4 | 180.0° | 179.9° |
| C7 | C8 | C3 | O | 168.8° | 179.7° |
| C8 | C7 | C9 | C19 | 9.9° | 130.0° |
| C8 | C7 | C6 | H3 | 175.7° | 180.0° |
| C8 | C3 | O | C1 | 41.0° | 5.8° |
| C8 | C3 | C4 | H1 | 175.8° | 179.7° |
| C3 | O | C1 | C | 50.3° | 155.0° |
| C3 | O | C1 | C2 | 171.7° | 85.0° |
| O | C3 | C4 | H1 | 11.3° | 0.1° |
| O | C3 | C8 | H4 | 11.2° | 0.4° |
| C3 | O | C1 | H13 | 71.0° | 35.0° |
| C9 | C19 | C11 | O1 | 2.3° | 0.0° |
| C9 | C19 | C11 | N2 | 177.7° | 180.0° |
| C9 | C19 | C11 | C12 | 176.4° | 180.0° |
| C9 | C19 | N2 | C14 | 176.7° | 180.0° |
| C19 | C9 | C10 | H5 | 178.8° | 180.0° |
| O1 | C11 | C19 | C12 | 178.7° | 179.9° |
| O1 | C11 | C19 | N2 | 180.0° | 180.0° |
| O1 | C11 | C12 | C13 | 180.0° | 180.0° |
| C11 | O1 | C10 | H5 | 179.9° | 180.0° |
| O1 | C11 | C12 | H6 | 0.0° | 0.0° |
| O | C1 | C | C2 | 115.5° | 120.0° |
| O | C1 | C | H13 | 121.7° | 120.0° |
| O | C1 | C2 | H13 | 117.7° | 120.0° |
| O | C1 | C2 | H14 | 180.0° | 60.0° |
| O | C1 | C2 | H15 | 60.0° | 60.0° |
| O | C1 | C2 | H16 | 60.0° | 180.0° |
| O | C1 | C | H17 | 180.0° | 60.0° |
| O | C1 | C | H18 | 60.0° | 180.0° |
| O | C1 | C | H19 | 60.0° | 60.0° |
| C11 | C19 | N2 | C14 | 0.5° | 0.1° |
| C19 | C11 | C12 | C13 | 1.5° | 0.0° |
| C19 | C11 | C12 | H6 | 178.5° | 179.9° |
| N2 | C19 | C11 | C12 | 1.3° | 0.1° |
| C19 | N2 | C14 | C13 | 0.1° | 0.1° |
| C19 | N2 | C14 | C15 | 179.6° | 180.0° |
| C11 | C12 | C13 | H6 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.9° | 0.0° |
| C11 | C12 | C13 | H7 | 179.0° | 180.0° |
| C | C1 | C2 | H13 | 122.8° | 120.0° |
| C | C1 | C2 | H14 | 60.5° | 180.0° |
| C | C1 | C2 | H15 | 179.5° | 60.0° |
| C | C1 | C2 | H16 | 59.5° | 60.0° |
| C1 | C | H17 | H18 | 120.0° | 120.0° |
| C1 | C | H17 | H19 | 120.0° | 120.0° |
| C1 | C | H18 | H19 | 120.0° | 119.9° |
| C1 | C2 | H14 | H15 | 120.0° | 120.0° |
| C1 | C2 | H14 | H16 | 120.0° | 120.0° |
| C1 | C2 | H15 | H16 | 120.0° | 120.0° |
| C2 | C1 | C | H17 | 64.4° | 180.0° |
| C2 | C1 | C | H18 | 55.6° | 60.0° |
| C2 | C1 | C | H19 | 175.5° | 60.0° |
| N2 | C14 | C13 | C12 | 0.1° | 0.0° |
| N2 | C14 | C13 | C15 | 179.7° | 179.9° |
| N2 | C14 | C15 | C18 | 11.5° | 0.1° |
| N2 | C14 | C15 | C16 | 173.7° | 179.5° |
| N2 | C14 | C13 | H7 | 179.9° | 180.0° |
| C12 | C13 | C14 | H7 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 179.8° | 179.9° |
| C13 | C14 | C15 | C18 | 168.8° | 180.0° |
| C13 | C14 | C15 | C16 | 6.0° | 0.6° |
| C14 | C13 | C12 | H6 | 179.0° | 179.9° |
| C14 | C15 | C18 | C16 | 175.8° | 179.5° |
| C14 | C15 | C18 | N1 | 176.4° | 179.9° |
| C14 | C15 | C16 | N | 176.0° | 179.8° |
| C15 | C14 | C13 | H7 | 0.2° | 0.1° |
| C14 | C15 | C16 | H11 | 4.0° | 0.5° |
| C14 | C15 | C18 | H12 | 3.6° | 0.4° |
| C15 | C18 | N1 | H12 | 180.0° | 179.7° |
| C15 | C18 | N1 | C17 | 175.7° | 179.8° |
| C15 | C18 | N1 | N | 0.8° | 0.4° |
| C18 | C15 | C16 | N | 0.3° | 0.3° |
| C18 | C15 | C16 | H11 | 179.7° | 180.0° |
| C16 | C15 | C18 | N1 | 0.6° | 0.4° |
| C15 | C16 | N | N1 | 0.2° | 0.1° |
| C15 | C16 | N | H11 | 180.0° | 179.6° |
| C16 | C15 | C18 | H12 | 179.4° | 179.9° |
| C18 | N1 | C17 | N | 176.4° | 179.7° |
| C18 | N1 | N | C16 | 0.6° | 0.2° |
| C18 | N1 | C17 | H8 | 176.4° | 90.3° |
| C18 | N1 | C17 | H9 | 56.4° | 29.7° |
| C18 | N1 | C17 | H10 | 63.6° | 149.8° |
| C17 | N1 | N | C16 | 176.3° | 180.0° |
| N1 | C17 | H8 | H9 | 120.0° | 120.0° |
| N1 | C17 | H8 | H10 | 120.0° | 120.0° |
| N1 | C17 | H9 | H10 | 120.0° | 120.0° |
| C17 | N1 | C18 | H12 | 4.3° | 0.2° |
| N | N1 | C17 | H8 | 0.0° | 90.0° |
| N | N1 | C17 | H9 | 120.0° | 150.0° |
| N | N1 | C17 | H10 | 120.0° | 30.0° |
| N1 | N | C16 | H11 | 179.8° | 179.7° |
| N | N1 | C18 | H12 | 179.2° | 180.0° |
| H1 | C4 | C5 | H2 | 0.7° | 0.3° |
| H2 | C5 | C6 | H3 | 3.6° | 0.0° |
| H6 | C12 | C13 | H7 | 1.0° | 0.0° |
| H8 | C17 | H9 | H10 | 120.0° | 120.0° |
| H13 | C1 | C2 | H14 | 62.3° | 60.0° |
| H13 | C1 | C2 | H15 | 57.8° | 180.0° |
| H13 | C1 | C2 | H16 | 177.7° | 60.0° |
| H13 | C1 | C | H17 | 58.3° | 60.0° |
| H13 | C1 | C | H18 | 178.3° | 60.0° |
| H13 | C1 | C | H19 | 61.7° | 180.0° |
| H14 | C2 | H15 | H16 | 120.0° | 120.1° |
| H17 | C | H18 | H19 | 120.0° | 120.0° |
