1H3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C13 | doub | 1.38Å | 1.36Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.36Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C15 | sing | 1.38Å | 1.36Å | Aromatic |
| C10 | C9 | sing | 1.51Å | 1.50Å | |
| C9 | O1 | sing | 1.43Å | 1.42Å | |
| C9 | C5 | sing | 1.51Å | 1.53Å | |
| C5 | C4 | doub | 1.38Å | 1.44Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.36Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| C17 | C16 | sing | 1.51Å | 1.50Å | |
| C6 | C7 | doub | 1.39Å | 1.44Å | Aromatic |
| C16 | O2 | sing | 1.34Å | 1.33Å | Aromatic |
| C16 | C2 | doub | 1.37Å | 1.42Å | Aromatic |
| O2 | N | sing | 1.21Å | 1.41Å | Aromatic |
| C3 | C2 | sing | 1.48Å | 1.43Å | |
| C3 | C8 | doub | 1.39Å | 1.41Å | Aromatic |
| C2 | C1 | sing | 1.42Å | 1.44Å | Aromatic |
| N | C1 | doub | 1.30Å | 1.33Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.50Å | |
| C7 | C8 | sing | 1.39Å | 1.37Å | Aromatic |
| C7 | O | sing | 1.36Å | 1.32Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| O1 | H9 | sing | 0.97Å | 0.95Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| O | H11 | sing | 0.97Å | 0.95Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | C11 | 121.0° | 120.0° |
| C12 | C13 | C14 | 120.1° | 120.0° |
| C13 | C12 | H7 | 119.5° | 120.0° |
| C12 | C13 | H8 | 120.0° | 120.0° |
| C12 | C11 | C10 | 119.0° | 120.0° |
| C12 | C11 | H4 | 120.5° | 120.0° |
| C11 | C12 | H7 | 119.5° | 120.0° |
| C13 | C14 | C15 | 119.2° | 120.0° |
| C13 | C14 | H2 | 120.4° | 120.0° |
| C14 | C13 | H8 | 120.0° | 120.0° |
| C11 | C10 | C15 | 118.9° | 120.0° |
| C11 | C10 | C9 | 120.5° | 120.0° |
| C10 | C11 | H4 | 120.5° | 120.0° |
| C14 | C15 | C10 | 121.8° | 120.0° |
| C15 | C14 | H2 | 120.4° | 120.0° |
| C14 | C15 | H10 | 119.1° | 120.0° |
| C15 | C10 | C9 | 120.6° | 120.0° |
| C10 | C15 | H10 | 119.1° | 120.0° |
| C10 | C9 | O1 | 113.1° | 109.5° |
| C10 | C9 | C5 | 109.9° | 109.5° |
| C10 | C9 | H6 | 107.8° | 109.5° |
| O1 | C9 | C5 | 109.6° | 109.5° |
| O1 | C9 | H6 | 108.9° | 109.4° |
| C9 | O1 | H9 | 109.5° | 114.0° |
| C9 | C5 | C4 | 119.8° | 119.9° |
| C9 | C5 | C6 | 120.4° | 119.9° |
| C5 | C9 | H6 | 107.4° | 109.4° |
| C4 | C5 | C6 | 119.8° | 120.1° |
| C5 | C4 | C3 | 120.3° | 120.0° |
| C5 | C4 | H1 | 119.8° | 120.0° |
| C5 | C6 | C7 | 118.4° | 120.2° |
| C5 | C6 | H3 | 120.8° | 119.9° |
| C4 | C3 | C2 | 119.0° | 120.1° |
| C4 | C3 | C8 | 120.2° | 119.9° |
| C3 | C4 | H1 | 119.9° | 120.0° |
| C17 | C16 | O2 | 116.5° | 126.8° |
| C17 | C16 | C2 | 134.4° | 126.9° |
| C16 | C17 | H12 | 109.5° | 109.5° |
| C16 | C17 | H13 | 109.5° | 109.5° |
| C16 | C17 | H14 | 109.5° | 109.4° |
| C6 | C7 | C8 | 123.1° | 120.0° |
| C6 | C7 | O | 117.7° | 120.0° |
| C7 | C6 | H3 | 120.8° | 119.9° |
| O2 | C16 | C2 | 108.9° | 106.3° |
| C16 | O2 | N | 107.8° | 111.8° |
| C16 | C2 | C3 | 125.7° | 128.1° |
| C16 | C2 | C1 | 106.3° | 103.7° |
| O2 | N | C1 | 110.8° | 112.0° |
| C2 | C3 | C8 | 120.7° | 120.1° |
| C3 | C2 | C1 | 127.8° | 128.2° |
| C3 | C8 | C7 | 118.1° | 119.8° |
| C3 | C8 | H5 | 121.0° | 120.1° |
| C2 | C1 | N | 106.1° | 106.3° |
| C2 | C1 | C | 128.2° | 126.9° |
| N | C1 | C | 125.6° | 126.9° |
| C1 | C | H15 | 109.5° | 109.5° |
| C1 | C | H16 | 109.5° | 109.5° |
| C1 | C | H17 | 109.5° | 109.4° |
| C8 | C7 | O | 119.1° | 119.9° |
| C7 | C8 | H5 | 120.9° | 120.1° |
| C7 | O | H11 | 109.5° | 114.0° |
| H12 | C17 | H13 | 109.5° | 109.5° |
| H12 | C17 | H14 | 109.5° | 109.5° |
| H13 | C17 | H14 | 109.4° | 109.5° |
| H15 | C | H16 | 109.5° | 109.5° |
| H15 | C | H17 | 109.4° | 109.5° |
| H16 | C | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | C11 | H7 | 180.0° | 179.5° |
| C12 | C13 | C14 | H8 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 1.2° | 0.7° |
| C12 | C13 | C14 | C15 | 0.3° | 0.1° |
| C12 | C13 | C14 | H2 | 179.7° | 179.8° |
| C13 | C12 | C11 | H4 | 178.8° | 179.8° |
| C11 | C12 | C13 | C14 | 0.8° | 0.4° |
| C12 | C11 | C10 | H4 | 180.0° | 179.5° |
| C12 | C11 | C10 | C15 | 0.5° | 0.6° |
| C12 | C11 | C10 | C9 | 178.9° | 180.0° |
| C11 | C12 | C13 | H8 | 179.2° | 179.5° |
| C13 | C14 | C15 | H2 | 180.0° | 179.7° |
| C13 | C14 | C15 | C10 | 1.0° | 0.3° |
| C14 | C13 | C12 | H7 | 179.2° | 180.0° |
| C13 | C14 | C15 | H10 | 179.0° | 179.6° |
| C11 | C10 | C15 | C14 | 0.6° | 0.1° |
| C11 | C10 | C15 | C9 | 178.4° | 179.4° |
| C11 | C10 | C9 | O1 | 105.5° | 140.0° |
| C11 | C10 | C9 | C5 | 131.7° | 100.0° |
| C11 | C10 | C9 | H6 | 15.0° | 20.0° |
| C10 | C11 | C12 | H7 | 178.8° | 179.7° |
| C11 | C10 | C15 | H10 | 179.4° | 180.0° |
| C14 | C15 | C10 | H10 | 180.0° | 179.9° |
| C14 | C15 | C10 | C9 | 177.8° | 179.5° |
| C15 | C14 | C13 | H8 | 179.7° | 180.0° |
| C15 | C10 | C9 | O1 | 76.1° | 39.4° |
| C15 | C10 | C9 | C5 | 46.6° | 80.6° |
| C10 | C15 | C14 | H2 | 179.0° | 179.9° |
| C15 | C10 | C11 | H4 | 179.5° | 179.9° |
| C15 | C10 | C9 | H6 | 163.4° | 159.4° |
| C10 | C9 | O1 | C5 | 123.0° | 120.0° |
| C10 | C9 | O1 | H6 | 119.8° | 120.1° |
| C10 | C9 | C5 | H6 | 117.0° | 120.0° |
| C10 | C9 | C5 | C4 | 82.0° | 95.0° |
| C10 | C9 | C5 | C6 | 97.8° | 85.0° |
| C9 | C10 | C11 | H4 | 1.1° | 0.6° |
| C10 | C9 | O1 | H9 | 180.0° | 60.0° |
| C9 | C10 | C15 | H10 | 2.2° | 0.6° |
| O1 | C9 | C5 | H6 | 118.1° | 119.9° |
| O1 | C9 | C5 | C4 | 153.2° | 144.9° |
| O1 | C9 | C5 | C6 | 27.1° | 35.0° |
| C9 | C5 | C4 | C6 | 179.7° | 180.0° |
| C9 | C5 | C4 | C3 | 179.7° | 180.0° |
| C9 | C5 | C6 | C7 | 178.5° | 180.0° |
| C9 | C5 | C4 | H1 | 0.3° | 0.3° |
| C9 | C5 | C6 | H3 | 1.5° | 0.1° |
| C5 | C9 | O1 | H9 | 57.1° | 60.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C4 | C5 | C6 | C7 | 1.8° | 0.0° |
| C5 | C4 | C3 | C2 | 177.9° | 179.8° |
| C5 | C4 | C3 | C8 | 1.3° | 0.0° |
| C4 | C5 | C6 | H3 | 178.2° | 180.0° |
| C4 | C5 | C9 | H6 | 35.1° | 25.0° |
| C6 | C5 | C4 | C3 | 0.6° | 0.0° |
| C5 | C6 | C7 | H3 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 1.3° | 0.0° |
| C5 | C6 | C7 | O | 179.6° | 179.9° |
| C6 | C5 | C4 | H1 | 179.4° | 179.6° |
| C6 | C5 | C9 | H6 | 145.2° | 155.0° |
| C4 | C3 | C2 | C16 | 45.7° | 64.7° |
| C4 | C3 | C2 | C8 | 176.6° | 179.8° |
| C4 | C3 | C2 | C1 | 128.2° | 115.0° |
| C4 | C3 | C8 | C7 | 1.7° | 0.1° |
| C4 | C3 | C8 | H5 | 178.3° | 179.9° |
| C17 | C16 | O2 | C2 | 176.1° | 179.9° |
| C17 | C16 | O2 | N | 173.3° | 180.0° |
| C17 | C16 | C2 | C3 | 13.6° | 0.0° |
| C17 | C16 | C2 | C1 | 171.4° | 179.8° |
| C16 | C17 | H12 | H13 | 120.0° | 120.0° |
| C16 | C17 | H12 | H14 | 120.0° | 119.9° |
| C16 | C17 | H13 | H14 | 120.0° | 119.9° |
| C6 | C7 | C8 | C3 | 0.5° | 0.0° |
| C6 | C7 | C8 | O | 178.2° | 179.9° |
| C6 | C7 | C8 | H5 | 179.5° | 179.9° |
| C6 | C7 | O | H11 | 180.0° | 90.0° |
| O2 | C16 | C2 | C3 | 171.2° | 180.0° |
| O2 | C16 | C2 | C1 | 3.7° | 0.2° |
| C16 | O2 | N | C1 | 0.8° | 0.2° |
| O2 | C16 | C17 | H12 | 0.0° | 0.0° |
| O2 | C16 | C17 | H13 | 120.0° | 120.0° |
| O2 | C16 | C17 | H14 | 120.0° | 120.0° |
| C2 | C16 | O2 | N | 2.8° | 0.0° |
| C16 | C2 | C3 | C1 | 173.8° | 179.7° |
| C16 | C2 | C3 | C8 | 130.9° | 115.1° |
| C16 | C2 | C1 | N | 3.1° | 0.4° |
| C16 | C2 | C1 | C | 174.4° | 179.7° |
| C2 | C16 | C17 | H12 | 174.9° | 180.0° |
| C2 | C16 | C17 | H13 | 54.9° | 60.0° |
| C2 | C16 | C17 | H14 | 65.1° | 60.0° |
| O2 | N | C1 | C2 | 1.5° | 0.4° |
| O2 | N | C1 | C | 176.2° | 179.7° |
| C3 | C2 | C1 | N | 171.7° | 179.9° |
| C3 | C2 | C1 | C | 10.8° | 0.0° |
| C2 | C3 | C8 | C7 | 178.3° | 179.7° |
| C2 | C3 | C4 | H1 | 2.1° | 0.1° |
| C2 | C3 | C8 | H5 | 1.7° | 0.2° |
| C8 | C3 | C2 | C1 | 55.3° | 65.2° |
| C3 | C8 | C7 | H5 | 180.0° | 179.9° |
| C3 | C8 | C7 | O | 177.7° | 180.0° |
| C8 | C3 | C4 | H1 | 178.7° | 179.7° |
| C2 | C1 | N | C | 177.6° | 179.9° |
| C2 | C1 | C | H15 | 177.1° | 90.0° |
| C2 | C1 | C | H16 | 62.9° | 149.9° |
| C2 | C1 | C | H17 | 57.1° | 29.9° |
| N | C1 | C | H15 | 0.0° | 89.9° |
| N | C1 | C | H16 | 120.0° | 30.2° |
| N | C1 | C | H17 | 120.0° | 150.2° |
| C1 | C | H15 | H16 | 120.0° | 120.0° |
| C1 | C | H15 | H17 | 120.0° | 119.9° |
| C1 | C | H16 | H17 | 120.0° | 120.0° |
| C8 | C7 | C6 | H3 | 178.7° | 179.9° |
| C8 | C7 | O | H11 | 1.7° | 90.1° |
| O | C7 | C6 | H3 | 0.5° | 0.0° |
| O | C7 | C8 | H5 | 2.3° | 0.1° |
| H2 | C14 | C13 | H8 | 0.3° | 0.4° |
| H2 | C14 | C15 | H10 | 1.0° | 0.0° |
| H4 | C11 | C12 | H7 | 1.2° | 0.2° |
| H6 | C9 | O1 | H9 | 60.2° | 180.0° |
| H7 | C12 | C13 | H8 | 0.8° | 0.1° |
| H12 | C17 | H13 | H14 | 120.0° | 120.1° |
| H15 | C | H16 | H17 | 120.0° | 120.0° |
