H31
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
| C7 | C4 | sing | 1.48Å | 1.47Å | |
| C7 | C12 | doub | 1.40Å | 1.42Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.50Å | |
| C1 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.42Å | Aromatic |
| C12 | N | sing | 1.40Å | 1.41Å | |
| O | C16 | doub | 1.21Å | 1.23Å | |
| N | C16 | sing | 1.34Å | 1.38Å | |
| N | C13 | sing | 1.47Å | 1.47Å | |
| C16 | C15 | sing | 1.51Å | 1.52Å | |
| C13 | C14 | sing | 1.54Å | 1.53Å | |
| C15 | C14 | sing | 1.55Å | 1.52Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C3 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H14 | sing | 1.08Å | 1.08Å | |
| 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) |
| C8 | C9 | C10 | 119.8° | 120.3° |
| C9 | C8 | C7 | 121.4° | 119.9° |
| C9 | C8 | H3 | 119.3° | 120.0° |
| C8 | C9 | H12 | 120.1° | 119.8° |
| C9 | C10 | C11 | 120.2° | 120.3° |
| C9 | C10 | H4 | 119.9° | 119.8° |
| C10 | C9 | H12 | 120.1° | 119.9° |
| C8 | C7 | C4 | 118.0° | 120.2° |
| C8 | C7 | C12 | 118.3° | 119.7° |
| C7 | C8 | H3 | 119.3° | 120.0° |
| C10 | C11 | C12 | 120.1° | 120.0° |
| C11 | C10 | H4 | 119.9° | 119.8° |
| C10 | C11 | H11 | 120.0° | 120.0° |
| C2 | C3 | C4 | 119.9° | 119.9° |
| C3 | C2 | C1 | 119.6° | 120.1° |
| C2 | C3 | H13 | 120.1° | 120.1° |
| C3 | C2 | H14 | 120.2° | 119.9° |
| C3 | C4 | C7 | 120.7° | 120.1° |
| C3 | C4 | C5 | 120.6° | 119.7° |
| C4 | C3 | H13 | 120.0° | 120.1° |
| C4 | C7 | C12 | 123.7° | 120.1° |
| C7 | C4 | C5 | 118.7° | 120.1° |
| C7 | C12 | C11 | 120.2° | 119.8° |
| C7 | C12 | N | 122.3° | 120.1° |
| C2 | C1 | C | 119.5° | 119.9° |
| C2 | C1 | C6 | 120.4° | 120.3° |
| C1 | C2 | H14 | 120.2° | 119.9° |
| C4 | C5 | C6 | 118.9° | 119.9° |
| C4 | C5 | H1 | 120.6° | 120.0° |
| C | C1 | C6 | 120.1° | 119.8° |
| C1 | C | H15 | 109.5° | 109.5° |
| C1 | C | H16 | 109.5° | 109.5° |
| C1 | C | H17 | 109.4° | 109.4° |
| C1 | C6 | C5 | 120.5° | 120.1° |
| C1 | C6 | H2 | 119.8° | 120.0° |
| C6 | C5 | H1 | 120.5° | 120.1° |
| C5 | C6 | H2 | 119.7° | 119.9° |
| C11 | C12 | N | 117.5° | 120.1° |
| C12 | C11 | H11 | 120.0° | 120.0° |
| C12 | N | C16 | 124.3° | 124.3° |
| C12 | N | C13 | 123.3° | 124.4° |
| O | C16 | N | 125.1° | 125.0° |
| O | C16 | C15 | 126.7° | 125.0° |
| C16 | N | C13 | 112.4° | 111.3° |
| N | C16 | C15 | 108.2° | 110.1° |
| N | C13 | C14 | 104.5° | 105.5° |
| N | C13 | H5 | 110.7° | 110.2° |
| N | C13 | H6 | 110.7° | 110.4° |
| C16 | C15 | C14 | 104.8° | 104.2° |
| C16 | C15 | H7 | 110.6° | 110.5° |
| C16 | C15 | H8 | 110.6° | 110.5° |
| C13 | C14 | C15 | 104.7° | 101.8° |
| C14 | C13 | H5 | 110.7° | 110.3° |
| C14 | C13 | H6 | 110.7° | 110.3° |
| C13 | C14 | H9 | 110.6° | 110.9° |
| C13 | C14 | H10 | 110.7° | 110.9° |
| C14 | C15 | H7 | 110.6° | 110.6° |
| C14 | C15 | H8 | 110.6° | 110.5° |
| C15 | C14 | H9 | 110.6° | 111.0° |
| C15 | C14 | H10 | 110.6° | 110.9° |
| H5 | C13 | H6 | 109.5° | 110.2° |
| H7 | C15 | H8 | 109.5° | 110.4° |
| H9 | C14 | H10 | 109.4° | 110.9° |
| H15 | C | H16 | 109.5° | 109.5° |
| H15 | C | H17 | 109.5° | 109.5° |
| H16 | C | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C9 | C10 | H12 | 180.0° | 180.0° |
| C9 | C8 | C7 | H3 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.7° | 0.3° |
| C9 | C8 | C7 | C4 | 178.2° | 180.0° |
| C9 | C8 | C7 | C12 | 0.5° | 0.3° |
| C8 | C9 | C10 | H4 | 179.2° | 179.9° |
| C10 | C9 | C8 | C7 | 0.3° | 0.0° |
| C9 | C10 | C11 | H4 | 180.0° | 179.6° |
| C9 | C10 | C11 | C12 | 0.4° | 0.3° |
| C10 | C9 | C8 | H3 | 179.7° | 179.9° |
| C9 | C10 | C11 | H11 | 179.6° | 180.0° |
| C8 | C7 | C4 | C3 | 51.3° | 124.1° |
| C8 | C7 | C4 | C12 | 178.7° | 179.7° |
| C8 | C7 | C4 | C5 | 130.0° | 56.2° |
| C8 | C7 | C12 | C11 | 0.9° | 0.2° |
| C8 | C7 | C12 | N | 178.2° | 179.7° |
| C7 | C8 | C9 | H12 | 179.7° | 180.0° |
| C10 | C11 | C12 | C7 | 0.4° | 0.1° |
| C10 | C11 | C12 | H11 | 180.0° | 179.7° |
| C10 | C11 | C12 | N | 178.7° | 180.0° |
| C11 | C10 | C9 | H12 | 179.3° | 179.7° |
| C2 | C3 | C4 | H13 | 180.0° | 179.5° |
| C2 | C3 | C4 | C7 | 179.0° | 179.7° |
| C3 | C2 | C1 | H14 | 180.0° | 179.4° |
| C2 | C3 | C4 | C5 | 0.4° | 0.0° |
| C3 | C2 | C1 | C | 177.6° | 180.0° |
| C3 | C2 | C1 | C6 | 0.9° | 0.8° |
| C3 | C4 | C7 | C5 | 178.7° | 179.8° |
| C3 | C4 | C7 | C12 | 130.0° | 56.2° |
| C4 | C3 | C2 | C1 | 0.2° | 0.6° |
| C3 | C4 | C5 | C6 | 0.2° | 0.3° |
| C3 | C4 | C5 | H1 | 179.8° | 179.7° |
| C4 | C3 | C2 | H14 | 179.8° | 180.0° |
| C7 | C4 | C5 | C6 | 178.9° | 180.0° |
| C4 | C7 | C12 | C11 | 177.8° | 180.0° |
| C4 | C7 | C12 | N | 3.1° | 0.0° |
| C7 | C4 | C5 | H1 | 1.2° | 0.1° |
| C4 | C7 | C8 | H3 | 1.7° | 0.1° |
| C7 | C4 | C3 | H13 | 1.0° | 0.3° |
| C12 | C7 | C4 | C5 | 48.7° | 123.6° |
| C7 | C12 | C11 | N | 179.2° | 180.0° |
| C7 | C12 | N | C16 | 115.4° | 96.7° |
| C7 | C12 | N | C13 | 66.1° | 83.3° |
| C12 | C7 | C8 | H3 | 179.5° | 179.8° |
| C7 | C12 | C11 | H11 | 179.6° | 179.8° |
| C2 | C1 | C | C6 | 178.5° | 179.2° |
| C2 | C1 | C6 | C5 | 1.1° | 0.5° |
| C2 | C1 | C6 | H2 | 178.9° | 179.4° |
| C1 | C2 | C3 | H13 | 179.8° | 180.0° |
| C2 | C1 | C | H15 | 89.2° | 90.0° |
| C2 | C1 | C | H16 | 150.8° | 150.0° |
| C2 | C1 | C | H17 | 30.8° | 30.0° |
| C4 | C5 | C6 | C1 | 0.5° | 0.0° |
| C4 | C5 | C6 | H1 | 180.0° | 180.0° |
| C4 | C5 | C6 | H2 | 179.5° | 180.0° |
| C5 | C4 | C3 | H13 | 179.6° | 179.5° |
| C | C1 | C6 | C5 | 177.4° | 179.7° |
| C | C1 | C6 | H2 | 2.6° | 0.2° |
| C | C1 | C2 | H14 | 2.4° | 0.6° |
| C1 | C | H15 | H16 | 120.0° | 120.0° |
| C1 | C | H15 | H17 | 120.0° | 120.0° |
| C1 | C | H16 | H17 | 120.0° | 120.0° |
| C1 | C6 | C5 | H2 | 180.0° | 179.9° |
| C1 | C6 | C5 | H1 | 179.4° | 180.0° |
| C6 | C1 | C2 | H14 | 179.1° | 179.8° |
| C6 | C1 | C | H15 | 89.3° | 89.2° |
| C6 | C1 | C | H16 | 30.7° | 30.8° |
| C6 | C1 | C | H17 | 150.7° | 150.8° |
| C11 | C12 | N | C16 | 65.5° | 83.3° |
| C11 | C12 | N | C13 | 113.0° | 96.6° |
| C12 | C11 | C10 | H4 | 179.6° | 180.0° |
| C12 | N | C16 | O | 1.6° | 0.4° |
| C12 | N | C16 | C13 | 178.7° | 179.9° |
| C12 | N | C16 | C15 | 178.3° | 179.6° |
| C12 | N | C13 | C14 | 167.5° | 163.0° |
| C12 | N | C13 | H5 | 73.3° | 78.1° |
| C12 | N | C13 | H6 | 48.3° | 43.9° |
| N | C12 | C11 | H11 | 1.3° | 0.3° |
| O | C16 | N | C15 | 179.9° | 180.0° |
| O | C16 | N | C13 | 179.7° | 179.7° |
| O | C16 | C15 | C14 | 165.6° | 163.7° |
| O | C16 | C15 | H7 | 46.4° | 77.6° |
| O | C16 | C15 | H8 | 75.1° | 45.0° |
| C16 | N | C13 | C14 | 13.8° | 17.0° |
| N | C16 | C15 | C14 | 14.5° | 16.3° |
| C16 | N | C13 | H5 | 105.4° | 102.0° |
| C16 | N | C13 | H6 | 133.0° | 136.1° |
| N | C16 | C15 | H7 | 133.7° | 102.5° |
| N | C16 | C15 | H8 | 104.8° | 135.0° |
| C13 | N | C16 | C15 | 0.4° | 0.4° |
| N | C13 | C14 | H5 | 119.2° | 118.9° |
| N | C13 | C14 | H6 | 119.2° | 119.2° |
| N | C13 | C14 | C15 | 21.9° | 25.4° |
| N | C13 | H5 | H6 | 122.3° | 122.0° |
| N | C13 | C14 | H9 | 141.1° | 92.8° |
| N | C13 | C14 | H10 | 97.4° | 143.5° |
| C16 | C15 | C14 | C13 | 22.1° | 24.8° |
| C16 | C15 | C14 | H7 | 119.3° | 118.7° |
| C16 | C15 | C14 | H8 | 119.3° | 118.7° |
| C16 | C15 | H7 | H8 | 122.2° | 122.6° |
| C16 | C15 | C14 | H9 | 141.4° | 93.3° |
| C16 | C15 | C14 | H10 | 97.1° | 142.9° |
| C13 | C14 | C15 | H9 | 119.2° | 118.1° |
| C13 | C14 | C15 | H10 | 119.3° | 118.1° |
| C14 | C13 | H5 | H6 | 122.3° | 122.0° |
| C13 | C14 | C15 | H7 | 141.4° | 93.9° |
| C13 | C14 | C15 | H8 | 97.1° | 143.6° |
| C13 | C14 | H9 | H10 | 122.2° | 123.8° |
| C15 | C14 | C13 | H5 | 97.3° | 93.5° |
| C15 | C14 | C13 | H6 | 141.1° | 144.6° |
| C14 | C15 | H7 | H8 | 122.2° | 122.5° |
| C15 | C14 | H9 | H10 | 122.2° | 123.8° |
| H1 | C5 | C6 | H2 | 0.5° | 0.0° |
| H3 | C8 | C9 | H12 | 0.3° | 0.0° |
| H4 | C10 | C11 | H11 | 0.4° | 0.3° |
| H4 | C10 | C9 | H12 | 0.8° | 0.1° |
| H5 | C13 | C14 | H9 | 21.9° | 148.3° |
| H5 | C13 | C14 | H10 | 143.4° | 24.5° |
| H6 | C13 | C14 | H9 | 99.6° | 26.4° |
| H6 | C13 | C14 | H10 | 21.9° | 97.4° |
| H7 | C15 | C14 | H9 | 99.4° | 148.0° |
| H7 | C15 | C14 | H10 | 22.1° | 24.2° |
| H8 | C15 | C14 | H9 | 22.1° | 25.5° |
| H8 | C15 | C14 | H10 | 143.6° | 98.3° |
| H13 | C3 | C2 | H14 | 0.2° | 0.5° |
| H15 | C | H16 | H17 | 120.0° | 120.0° |
