QM9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C7 | doub | 1.36Å | 1.36Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.42Å | Aromatic |
| C4 | N2 | sing | 1.31Å | 1.32Å | Aromatic |
| C5 | C10 | sing | 1.42Å | 1.42Å | Aromatic |
| C8 | C9 | doub | 1.36Å | 1.37Å | Aromatic |
| N2 | C3 | doub | 1.32Å | 1.34Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.42Å | Aromatic |
| C10 | C2 | doub | 1.41Å | 1.43Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | N1 | sing | 1.40Å | 1.41Å | |
| N1 | C1 | sing | 1.35Å | 1.35Å | |
| N | C | sing | 1.47Å | 1.47Å | |
| C1 | C | sing | 1.51Å | 1.55Å | |
| C1 | O | doub | 1.21Å | 1.23Å | |
| C | C11 | sing | 1.53Å | 1.55Å | |
| C | C18 | sing | 1.51Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | O1 | sing | 1.43Å | 1.45Å | |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | O1 | sing | 1.36Å | 1.38Å | |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | CL | sing | 1.74Å | 1.74Å | |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| N | H10 | sing | 1.01Å | 1.00Å | |
| N | H11 | sing | 1.01Å | 1.00Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C6 | C5 | 120.7° | 119.5° |
| C6 | C7 | C8 | 120.5° | 121.1° |
| C7 | C6 | H3 | 119.6° | 120.2° |
| C6 | C7 | H4 | 119.8° | 119.5° |
| C6 | C5 | C4 | 123.2° | 122.0° |
| C6 | C5 | C10 | 119.0° | 119.3° |
| C5 | C6 | H3 | 119.6° | 120.2° |
| C7 | C8 | C9 | 120.6° | 121.0° |
| C8 | C7 | H4 | 119.7° | 119.4° |
| C7 | C8 | H5 | 119.7° | 119.5° |
| C5 | C4 | N2 | 124.3° | 120.2° |
| C4 | C5 | C10 | 117.7° | 118.7° |
| C5 | C4 | H2 | 117.8° | 120.0° |
| C4 | N2 | C3 | 117.4° | 122.8° |
| N2 | C4 | H2 | 117.9° | 119.9° |
| C5 | C10 | C9 | 118.1° | 119.6° |
| C5 | C10 | C2 | 118.0° | 118.2° |
| C8 | C9 | C10 | 121.0° | 119.5° |
| C9 | C8 | H5 | 119.7° | 119.5° |
| C8 | C9 | H8 | 119.5° | 120.3° |
| N2 | C3 | C2 | 125.0° | 121.6° |
| N2 | C3 | H9 | 117.5° | 119.2° |
| C9 | C10 | C2 | 123.8° | 122.2° |
| C10 | C9 | H8 | 119.5° | 120.2° |
| C10 | C2 | C3 | 117.6° | 118.4° |
| C10 | C2 | N1 | 118.3° | 120.8° |
| C3 | C2 | N1 | 124.0° | 120.8° |
| C2 | C3 | H9 | 117.5° | 119.2° |
| C2 | N1 | C1 | 126.7° | 120.0° |
| C2 | N1 | H1 | 116.6° | 120.0° |
| N1 | C1 | C | 114.6° | 120.0° |
| N1 | C1 | O | 124.9° | 120.0° |
| C1 | N1 | H1 | 116.7° | 120.0° |
| N | C | C1 | 110.2° | 109.4° |
| N | C | C11 | 107.8° | 109.5° |
| N | C | C18 | 112.2° | 109.7° |
| C | N | H10 | 109.5° | 111.0° |
| C | N | H11 | 109.5° | 111.0° |
| C | C1 | O | 120.6° | 120.0° |
| C1 | C | C11 | 106.0° | 109.4° |
| C1 | C | C18 | 109.8° | 109.1° |
| C11 | C | C18 | 110.6° | 109.8° |
| C | C11 | C12 | 111.3° | 108.5° |
| C | C11 | H16 | 109.0° | 109.7° |
| C | C11 | H17 | 109.0° | 109.7° |
| C | C18 | C17 | 120.1° | 118.8° |
| C | C18 | C13 | 121.4° | 121.4° |
| C11 | C12 | O1 | 112.3° | 108.4° |
| C11 | C12 | H14 | 108.8° | 109.7° |
| C11 | C12 | H15 | 108.7° | 109.7° |
| C12 | C11 | H16 | 109.0° | 110.0° |
| C12 | C11 | H17 | 109.0° | 109.2° |
| C17 | C18 | C13 | 118.4° | 119.8° |
| C18 | C17 | C16 | 119.4° | 120.3° |
| C18 | C17 | H7 | 120.3° | 119.8° |
| C18 | C13 | O1 | 122.8° | 121.8° |
| C18 | C13 | C14 | 121.5° | 119.7° |
| C12 | O1 | C13 | 115.4° | 117.9° |
| O1 | C12 | H14 | 108.8° | 109.7° |
| O1 | C12 | H15 | 108.8° | 109.7° |
| C17 | C16 | CL | 118.8° | 120.0° |
| C17 | C16 | C15 | 121.9° | 120.0° |
| C16 | C17 | H7 | 120.3° | 119.9° |
| O1 | C13 | C14 | 115.7° | 118.5° |
| C13 | C14 | C15 | 119.4° | 120.2° |
| C13 | C14 | H13 | 120.3° | 119.9° |
| CL | C16 | C15 | 119.2° | 120.0° |
| C16 | C15 | C14 | 119.3° | 119.9° |
| C16 | C15 | H6 | 120.4° | 120.0° |
| C14 | C15 | H6 | 120.4° | 120.0° |
| C15 | C14 | H13 | 120.3° | 119.9° |
| H10 | N | H11 | 109.5° | 111.0° |
| H14 | C12 | H15 | 109.5° | 109.6° |
| H16 | C11 | H17 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C6 | C5 | H3 | 180.0° | 180.0° |
| C6 | C7 | C8 | H4 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 178.9° | 180.0° |
| C7 | C6 | C5 | C10 | 0.8° | 0.0° |
| C6 | C7 | C8 | C9 | 0.4° | 0.0° |
| C6 | C7 | C8 | H5 | 179.6° | 179.9° |
| C5 | C6 | C7 | C8 | 0.1° | 0.0° |
| C6 | C5 | C4 | C10 | 178.1° | 180.0° |
| C6 | C5 | C4 | N2 | 177.7° | 180.0° |
| C6 | C5 | C10 | C9 | 1.0° | 0.0° |
| C6 | C5 | C10 | C2 | 176.8° | 180.0° |
| C6 | C5 | C4 | H2 | 2.3° | 0.3° |
| C5 | C6 | C7 | H4 | 179.9° | 179.9° |
| C7 | C8 | C9 | H5 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.1° | 0.1° |
| C8 | C7 | C6 | H3 | 179.9° | 180.0° |
| C7 | C8 | C9 | H8 | 179.9° | 180.0° |
| C5 | C4 | N2 | H2 | 180.0° | 179.7° |
| C5 | C4 | N2 | C3 | 0.7° | 0.0° |
| C4 | C5 | C10 | C9 | 179.3° | 180.0° |
| C4 | C5 | C10 | C2 | 1.5° | 0.0° |
| C4 | C5 | C6 | H3 | 1.1° | 0.0° |
| N2 | C4 | C5 | C10 | 0.5° | 0.0° |
| C4 | N2 | C3 | C2 | 0.8° | 0.0° |
| C4 | N2 | C3 | H9 | 179.2° | 180.0° |
| C5 | C10 | C9 | C8 | 0.6° | 0.0° |
| C5 | C10 | C9 | C2 | 177.7° | 180.0° |
| C5 | C10 | C2 | C3 | 1.4° | 0.0° |
| C5 | C10 | C2 | N1 | 174.7° | 180.0° |
| C10 | C5 | C4 | H2 | 179.5° | 179.7° |
| C10 | C5 | C6 | H3 | 179.2° | 180.0° |
| C5 | C10 | C9 | H8 | 179.4° | 180.0° |
| C8 | C9 | C10 | H8 | 180.0° | 180.0° |
| C8 | C9 | C10 | C2 | 177.0° | 180.0° |
| C9 | C8 | C7 | H4 | 179.6° | 180.0° |
| N2 | C3 | C2 | C10 | 0.3° | 0.0° |
| N2 | C3 | C2 | H9 | 180.0° | 180.0° |
| N2 | C3 | C2 | N1 | 175.5° | 180.0° |
| C3 | N2 | C4 | H2 | 179.4° | 179.7° |
| C9 | C10 | C2 | C3 | 179.0° | 180.0° |
| C9 | C10 | C2 | N1 | 3.0° | 0.0° |
| C10 | C9 | C8 | H5 | 179.9° | 179.9° |
| C10 | C2 | C3 | N1 | 175.8° | 180.0° |
| C10 | C2 | N1 | C1 | 101.5° | 145.2° |
| C10 | C2 | N1 | H1 | 78.5° | 34.4° |
| C2 | C10 | C9 | H8 | 2.9° | 0.0° |
| C10 | C2 | C3 | H9 | 179.7° | 180.0° |
| C3 | C2 | N1 | C1 | 74.3° | 34.8° |
| C3 | C2 | N1 | H1 | 105.7° | 145.5° |
| C2 | N1 | C1 | H1 | 180.0° | 179.7° |
| C2 | N1 | C1 | C | 178.9° | 175.2° |
| C2 | N1 | C1 | O | 1.7° | 4.9° |
| N1 | C2 | C3 | H9 | 4.5° | 0.0° |
| N1 | C1 | C | N | 31.9° | 35.1° |
| N1 | C1 | C | O | 179.4° | 179.9° |
| N1 | C1 | C | C11 | 84.4° | 155.1° |
| N1 | C1 | C | C18 | 156.0° | 84.8° |
| N | C | C1 | C11 | 116.4° | 119.9° |
| N | C | C1 | C18 | 124.1° | 120.0° |
| N | C | C1 | O | 148.6° | 145.0° |
| N | C | C11 | C18 | 123.1° | 120.5° |
| N | C | C11 | C12 | 163.5° | 168.2° |
| N | C | C18 | C17 | 45.0° | 42.4° |
| N | C | C18 | C13 | 138.4° | 137.7° |
| C | N | H10 | H11 | 120.0° | 124.0° |
| N | C | C11 | H16 | 76.3° | 71.6° |
| N | C | C11 | H17 | 43.2° | 49.0° |
| C1 | C | C11 | C18 | 119.0° | 119.7° |
| C1 | C | C11 | C12 | 78.5° | 71.9° |
| C1 | C | C18 | C17 | 77.9° | 77.4° |
| C1 | C | C18 | C13 | 98.7° | 102.5° |
| C | C1 | N1 | H1 | 1.1° | 4.5° |
| C1 | C | N | H10 | 180.0° | 60.1° |
| C1 | C | N | H11 | 60.0° | 175.9° |
| C1 | C | C11 | H16 | 41.7° | 48.3° |
| C1 | C | C11 | H17 | 161.2° | 168.8° |
| O | C1 | C | C11 | 95.0° | 25.1° |
| O | C1 | C | C18 | 24.6° | 95.1° |
| O | C1 | N1 | H1 | 178.3° | 175.4° |
| C | C11 | C12 | H16 | 120.3° | 120.0° |
| C | C11 | C12 | H17 | 120.3° | 119.6° |
| C11 | C | C18 | C17 | 165.4° | 162.7° |
| C11 | C | C18 | C13 | 17.9° | 17.4° |
| C | C11 | C12 | O1 | 57.7° | 64.5° |
| C11 | C | N | H10 | 64.7° | 180.0° |
| C11 | C | N | H11 | 55.3° | 56.0° |
| C | C11 | C12 | H14 | 62.8° | 175.8° |
| C | C11 | C12 | H15 | 178.1° | 55.3° |
| C | C11 | H16 | H17 | 119.2° | 120.6° |
| C18 | C | C11 | C12 | 40.4° | 47.8° |
| C | C18 | C17 | C13 | 176.8° | 180.0° |
| C | C18 | C17 | C16 | 173.4° | 179.8° |
| C | C18 | C13 | O1 | 10.1° | 0.3° |
| C | C18 | C13 | C14 | 173.2° | 180.0° |
| C | C18 | C17 | H7 | 6.6° | 0.1° |
| C18 | C | N | H10 | 57.4° | 59.5° |
| C18 | C | N | H11 | 177.4° | 64.5° |
| C18 | C | C11 | H16 | 160.7° | 167.9° |
| C18 | C | C11 | H17 | 79.9° | 71.5° |
| C11 | C12 | O1 | H14 | 120.4° | 119.7° |
| C11 | C12 | O1 | H15 | 120.4° | 119.8° |
| C11 | C12 | O1 | C13 | 49.4° | 49.2° |
| C11 | C12 | H14 | H15 | 118.7° | 120.6° |
| C12 | C11 | H16 | H17 | 119.2° | 120.1° |
| C18 | C17 | C16 | H7 | 180.0° | 179.7° |
| C17 | C18 | C13 | O1 | 173.2° | 179.7° |
| C17 | C18 | C13 | C14 | 3.5° | 0.0° |
| C18 | C17 | C16 | CL | 178.2° | 179.8° |
| C18 | C17 | C16 | C15 | 0.8° | 0.3° |
| C18 | C13 | O1 | C12 | 25.6° | 17.4° |
| C13 | C18 | C17 | C16 | 3.4° | 0.2° |
| C18 | C13 | O1 | C14 | 176.9° | 179.7° |
| C18 | C13 | C14 | C15 | 1.1° | 0.1° |
| C13 | C18 | C17 | H7 | 176.6° | 179.9° |
| C18 | C13 | C14 | H13 | 178.9° | 180.0° |
| C12 | O1 | C13 | C14 | 157.5° | 163.0° |
| O1 | C12 | H14 | H15 | 118.7° | 120.5° |
| O1 | C12 | C11 | H16 | 177.9° | 175.5° |
| O1 | C12 | C11 | H17 | 62.6° | 55.1° |
| C17 | C16 | CL | C15 | 179.1° | 180.0° |
| C17 | C16 | C15 | C14 | 1.6° | 0.2° |
| C17 | C16 | C15 | H6 | 178.4° | 179.8° |
| O1 | C13 | C14 | C15 | 175.9° | 179.8° |
| O1 | C13 | C14 | H13 | 4.1° | 0.3° |
| C13 | O1 | C12 | H14 | 71.0° | 168.9° |
| C13 | O1 | C12 | H15 | 169.8° | 70.6° |
| C13 | C14 | C15 | C16 | 1.5° | 0.0° |
| C13 | C14 | C15 | H13 | 180.0° | 179.9° |
| C13 | C14 | C15 | H6 | 178.5° | 180.0° |
| CL | C16 | C15 | C14 | 179.3° | 179.8° |
| CL | C16 | C15 | H6 | 0.7° | 0.1° |
| CL | C16 | C17 | H7 | 1.8° | 0.0° |
| C16 | C15 | C14 | H6 | 180.0° | 180.0° |
| C15 | C16 | C17 | H7 | 179.1° | 180.0° |
| C16 | C15 | C14 | H13 | 178.5° | 179.9° |
| H3 | C6 | C7 | H4 | 0.0° | 0.0° |
| H4 | C7 | C8 | H5 | 0.4° | 0.2° |
| H5 | C8 | C9 | H8 | 0.1° | 0.1° |
| H6 | C15 | C14 | H13 | 1.5° | 0.0° |
| H14 | C12 | C11 | H16 | 57.5° | 55.8° |
| H14 | C12 | C11 | H17 | 177.0° | 64.6° |
| H15 | C12 | C11 | H16 | 61.7° | 64.7° |
| H15 | C12 | C11 | H17 | 57.8° | 174.9° |
