1MO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.52Å | |
| C11 | C10 | sing | 1.53Å | 1.54Å | |
| C10 | C9 | sing | 1.50Å | 1.58Å | |
| C10 | O2 | sing | 1.43Å | 1.41Å | |
| O1 | C9 | doub | 1.21Å | 1.23Å | |
| C9 | N1 | sing | 1.34Å | 1.39Å | |
| O2 | C18 | sing | 1.43Å | 1.39Å | |
| C18 | C19 | sing | 1.51Å | 1.48Å | |
| C18 | C7 | sing | 1.53Å | 1.57Å | |
| N1 | C7 | sing | 1.46Å | 1.43Å | |
| N1 | C8 | sing | 1.46Å | 1.46Å | |
| C19 | C24 | doub | 1.38Å | 1.42Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.42Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.52Å | |
| C20 | C21 | doub | 1.38Å | 1.41Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.41Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.42Å | Aromatic |
| C22 | CL2 | sing | 1.74Å | 1.70Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C3 | sing | 1.38Å | 1.42Å | Aromatic |
| C4 | C1 | doub | 1.38Å | 1.42Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | CL1 | sing | 1.74Å | 1.74Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H18 | sing | 1.08Å | 1.08Å | |
| C21 | H19 | sing | 1.08Å | 1.08Å | |
| C23 | H20 | sing | 1.08Å | 1.08Å | |
| C24 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C15 | C14 | 120.1° | 120.0° |
| C15 | C16 | C17 | 120.2° | 120.0° |
| C16 | C15 | H14 | 119.9° | 120.0° |
| C15 | C16 | H15 | 119.9° | 120.0° |
| C15 | C14 | C13 | 119.8° | 120.0° |
| C15 | C14 | H13 | 120.1° | 120.0° |
| C14 | C15 | H14 | 119.9° | 120.0° |
| C16 | C17 | C12 | 121.4° | 120.0° |
| C17 | C16 | H15 | 119.9° | 120.0° |
| C16 | C17 | H16 | 119.3° | 120.0° |
| C14 | C13 | C12 | 120.0° | 120.0° |
| C14 | C13 | H12 | 120.0° | 120.0° |
| C13 | C14 | H13 | 120.1° | 120.0° |
| C17 | C12 | C13 | 118.6° | 120.0° |
| C17 | C12 | C11 | 117.8° | 120.0° |
| C12 | C17 | H16 | 119.3° | 120.0° |
| C13 | C12 | C11 | 123.6° | 120.0° |
| C12 | C13 | H12 | 120.0° | 120.0° |
| C12 | C11 | C10 | 116.4° | 109.5° |
| C12 | C11 | H10 | 107.7° | 109.5° |
| C12 | C11 | H11 | 107.7° | 109.5° |
| C11 | C10 | C9 | 110.1° | 109.4° |
| C11 | C10 | O2 | 113.1° | 109.4° |
| C11 | C10 | H9 | 107.0° | 109.3° |
| C10 | C11 | H10 | 107.7° | 109.4° |
| C10 | C11 | H11 | 107.7° | 109.5° |
| C9 | C10 | O2 | 111.2° | 109.8° |
| C10 | C9 | O1 | 119.3° | 118.8° |
| C10 | C9 | N1 | 120.3° | 122.3° |
| C9 | C10 | H9 | 106.5° | 109.4° |
| C10 | O2 | C18 | 117.1° | 112.9° |
| O2 | C10 | H9 | 108.6° | 109.4° |
| O1 | C9 | N1 | 120.5° | 118.9° |
| C9 | N1 | C7 | 120.6° | 122.5° |
| C9 | N1 | C8 | 122.3° | 118.7° |
| O2 | C18 | C19 | 107.7° | 109.6° |
| O2 | C18 | C7 | 107.4° | 108.8° |
| O2 | C18 | H17 | 110.9° | 109.6° |
| C19 | C18 | C7 | 112.8° | 109.5° |
| C18 | C19 | C24 | 118.9° | 120.0° |
| C18 | C19 | C20 | 121.3° | 120.0° |
| C19 | C18 | H17 | 109.6° | 109.6° |
| C18 | C7 | N1 | 111.1° | 109.9° |
| C18 | C7 | C6 | 116.6° | 109.4° |
| C18 | C7 | H5 | 105.7° | 109.4° |
| C7 | C18 | H17 | 108.4° | 109.7° |
| C7 | N1 | C8 | 117.1° | 118.8° |
| N1 | C7 | C6 | 109.3° | 109.3° |
| N1 | C7 | H5 | 107.3° | 109.4° |
| N1 | C8 | H6 | 109.5° | 109.5° |
| N1 | C8 | H7 | 109.5° | 109.5° |
| N1 | C8 | H8 | 109.4° | 109.4° |
| C24 | C19 | C20 | 119.7° | 120.0° |
| C19 | C24 | C23 | 120.1° | 120.0° |
| C19 | C24 | H21 | 119.9° | 120.0° |
| C19 | C20 | C21 | 119.4° | 120.0° |
| C19 | C20 | H18 | 120.3° | 120.0° |
| C24 | C23 | C22 | 121.1° | 120.0° |
| C24 | C23 | H20 | 119.4° | 120.0° |
| C23 | C24 | H21 | 120.0° | 120.0° |
| C7 | C6 | C5 | 122.0° | 120.0° |
| C7 | C6 | C3 | 118.6° | 120.0° |
| C6 | C7 | H5 | 106.3° | 109.4° |
| C20 | C21 | C22 | 121.2° | 120.0° |
| C21 | C20 | H18 | 120.3° | 120.0° |
| C20 | C21 | H19 | 119.4° | 120.0° |
| C23 | C22 | C21 | 118.5° | 120.0° |
| C23 | C22 | CL2 | 120.1° | 120.0° |
| C22 | C23 | H20 | 119.4° | 120.0° |
| C21 | C22 | CL2 | 121.4° | 120.0° |
| C22 | C21 | H19 | 119.4° | 120.1° |
| C6 | C5 | C4 | 119.5° | 120.0° |
| C5 | C6 | C3 | 119.4° | 120.0° |
| C6 | C5 | H4 | 120.2° | 120.0° |
| C5 | C4 | C1 | 122.1° | 120.0° |
| C5 | C4 | H3 | 118.9° | 120.0° |
| C4 | C5 | H4 | 120.3° | 119.9° |
| C6 | C3 | C2 | 120.6° | 120.1° |
| C6 | C3 | H1 | 119.7° | 120.0° |
| C4 | C1 | C2 | 118.6° | 119.9° |
| C4 | C1 | CL1 | 121.3° | 120.0° |
| C1 | C4 | H3 | 118.9° | 120.0° |
| C3 | C2 | C1 | 119.7° | 120.0° |
| C2 | C3 | H1 | 119.7° | 119.9° |
| C3 | C2 | H2 | 120.1° | 120.1° |
| C2 | C1 | CL1 | 120.0° | 120.0° |
| C1 | C2 | H2 | 120.1° | 120.0° |
| H6 | C8 | H7 | 109.5° | 109.5° |
| H6 | C8 | H8 | 109.5° | 109.5° |
| H7 | C8 | H8 | 109.5° | 109.5° |
| H10 | C11 | H11 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | C14 | H14 | 180.0° | 179.8° |
| C15 | C16 | C17 | H15 | 180.0° | 179.8° |
| C16 | C15 | C14 | C13 | 0.1° | 0.1° |
| C15 | C16 | C17 | C12 | 0.1° | 0.5° |
| C16 | C15 | C14 | H13 | 179.8° | 180.0° |
| C15 | C16 | C17 | H16 | 179.9° | 180.0° |
| C14 | C15 | C16 | C17 | 0.2° | 0.2° |
| C15 | C14 | C13 | H13 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 0.0° | 0.1° |
| C15 | C14 | C13 | H12 | 180.0° | 180.0° |
| C14 | C15 | C16 | H15 | 179.8° | 180.0° |
| C16 | C17 | C12 | H16 | 180.0° | 179.6° |
| C16 | C17 | C12 | C13 | 0.0° | 0.5° |
| C16 | C17 | C12 | C11 | 179.5° | 179.7° |
| C17 | C16 | C15 | H14 | 179.8° | 180.0° |
| C14 | C13 | C12 | C17 | 0.1° | 0.2° |
| C14 | C13 | C12 | H12 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 179.5° | 180.0° |
| C13 | C14 | C15 | H14 | 179.9° | 179.7° |
| C17 | C12 | C13 | C11 | 179.4° | 179.8° |
| C17 | C12 | C11 | C10 | 90.7° | 90.3° |
| C17 | C12 | C11 | H10 | 30.3° | 149.8° |
| C17 | C12 | C11 | H11 | 148.3° | 29.8° |
| C17 | C12 | C13 | H12 | 179.9° | 179.7° |
| C12 | C17 | C16 | H15 | 179.9° | 179.7° |
| C13 | C12 | C11 | C10 | 89.9° | 89.9° |
| C13 | C12 | C11 | H10 | 149.1° | 30.0° |
| C13 | C12 | C11 | H11 | 31.1° | 150.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C13 | C12 | C17 | H16 | 180.0° | 180.0° |
| C12 | C11 | C10 | H10 | 121.0° | 120.0° |
| C12 | C11 | C10 | H11 | 121.0° | 120.1° |
| C12 | C11 | C10 | C9 | 163.7° | 175.0° |
| C12 | C11 | C10 | O2 | 71.2° | 64.6° |
| C12 | C11 | C10 | H9 | 48.3° | 55.2° |
| C12 | C11 | H10 | H11 | 116.8° | 120.0° |
| C11 | C12 | C13 | H12 | 0.5° | 0.1° |
| C11 | C12 | C17 | H16 | 0.6° | 0.2° |
| C11 | C10 | C9 | O2 | 126.2° | 120.1° |
| C11 | C10 | C9 | H9 | 115.6° | 119.7° |
| C11 | C10 | O2 | H9 | 118.6° | 119.7° |
| C11 | C10 | C9 | O1 | 60.5° | 75.8° |
| C11 | C10 | C9 | N1 | 119.6° | 104.3° |
| C11 | C10 | O2 | C18 | 84.4° | 70.5° |
| C10 | C11 | H10 | H11 | 116.9° | 120.0° |
| C9 | C10 | O2 | H9 | 116.9° | 120.2° |
| C10 | C9 | O1 | N1 | 180.0° | 179.9° |
| C9 | C10 | O2 | C18 | 40.1° | 49.6° |
| C10 | C9 | N1 | C7 | 3.3° | 1.8° |
| C10 | C9 | N1 | C8 | 178.2° | 178.2° |
| C9 | C10 | C11 | H10 | 42.7° | 65.0° |
| C9 | C10 | C11 | H11 | 75.3° | 54.9° |
| O2 | C10 | C9 | O1 | 173.3° | 164.1° |
| O2 | C10 | C9 | N1 | 6.6° | 15.8° |
| C10 | O2 | C18 | C19 | 173.0° | 171.9° |
| C10 | O2 | C18 | C7 | 65.2° | 68.4° |
| O2 | C10 | C11 | H10 | 167.8° | 55.4° |
| O2 | C10 | C11 | H11 | 49.8° | 175.3° |
| C10 | O2 | C18 | H17 | 53.2° | 51.5° |
| O1 | C9 | N1 | C7 | 176.6° | 178.2° |
| O1 | C9 | N1 | C8 | 1.8° | 1.9° |
| O1 | C9 | C10 | H9 | 55.2° | 43.9° |
| C9 | N1 | C7 | C18 | 27.3° | 18.2° |
| C9 | N1 | C7 | C8 | 178.5° | 179.9° |
| C9 | N1 | C7 | C6 | 102.7° | 101.8° |
| C9 | N1 | C7 | H5 | 142.4° | 138.4° |
| C9 | N1 | C8 | H6 | 180.0° | 90.0° |
| C9 | N1 | C8 | H7 | 60.0° | 30.0° |
| C9 | N1 | C8 | H8 | 60.0° | 149.9° |
| N1 | C9 | C10 | H9 | 124.8° | 136.0° |
| O2 | C18 | C19 | C7 | 118.4° | 119.2° |
| O2 | C18 | C19 | H17 | 120.7° | 120.3° |
| O2 | C18 | C7 | H17 | 119.9° | 119.8° |
| O2 | C18 | C7 | N1 | 56.2° | 49.2° |
| O2 | C18 | C19 | C24 | 16.2° | 140.0° |
| O2 | C18 | C19 | C20 | 166.9° | 40.3° |
| O2 | C18 | C7 | C6 | 69.9° | 70.9° |
| O2 | C18 | C7 | H5 | 172.3° | 169.3° |
| C18 | O2 | C10 | H9 | 157.0° | 169.7° |
| C19 | C18 | C7 | H17 | 121.5° | 120.4° |
| C19 | C18 | C7 | N1 | 174.8° | 168.9° |
| C18 | C19 | C24 | C20 | 176.9° | 179.7° |
| C18 | C19 | C24 | C23 | 176.0° | 179.8° |
| C19 | C18 | C7 | C6 | 48.7° | 48.9° |
| C18 | C19 | C20 | C21 | 176.1° | 180.0° |
| C19 | C18 | C7 | H5 | 69.1° | 71.0° |
| C18 | C19 | C20 | H18 | 4.0° | 0.0° |
| C18 | C19 | C24 | H21 | 4.0° | 0.0° |
| C18 | C7 | N1 | C6 | 130.0° | 120.1° |
| C18 | C7 | N1 | H5 | 115.1° | 120.1° |
| C18 | C7 | N1 | C8 | 154.1° | 161.7° |
| C7 | C18 | C19 | C24 | 102.2° | 100.8° |
| C7 | C18 | C19 | C20 | 74.6° | 79.0° |
| C18 | C7 | C6 | H5 | 117.5° | 119.8° |
| C18 | C7 | C6 | C5 | 80.5° | 99.8° |
| C18 | C7 | C6 | C3 | 97.3° | 79.6° |
| N1 | C7 | C6 | H5 | 115.5° | 119.8° |
| N1 | C7 | C6 | C5 | 46.5° | 139.8° |
| N1 | C7 | C6 | C3 | 135.7° | 40.7° |
| C7 | N1 | C8 | H6 | 1.5° | 90.1° |
| C7 | N1 | C8 | H7 | 118.5° | 150.0° |
| C7 | N1 | C8 | H8 | 121.5° | 30.0° |
| N1 | C7 | C18 | H17 | 63.7° | 70.7° |
| C8 | N1 | C7 | C6 | 75.8° | 78.2° |
| C8 | N1 | C7 | H5 | 39.0° | 41.6° |
| N1 | C8 | H6 | H7 | 120.0° | 120.0° |
| N1 | C8 | H6 | H8 | 120.0° | 120.0° |
| N1 | C8 | H7 | H8 | 120.0° | 119.9° |
| C19 | C24 | C23 | H21 | 180.0° | 179.8° |
| C24 | C19 | C20 | C21 | 0.8° | 0.3° |
| C19 | C24 | C23 | C22 | 0.4° | 0.5° |
| C24 | C19 | C18 | H17 | 136.8° | 19.7° |
| C24 | C19 | C20 | H18 | 179.2° | 179.8° |
| C19 | C24 | C23 | H20 | 179.6° | 179.7° |
| C20 | C19 | C24 | C23 | 0.9° | 0.5° |
| C19 | C20 | C21 | H18 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.2° | 0.0° |
| C20 | C19 | C18 | H17 | 46.3° | 160.6° |
| C19 | C20 | C21 | H19 | 179.9° | 180.0° |
| C20 | C19 | C24 | H21 | 179.1° | 179.7° |
| C24 | C23 | C22 | H20 | 180.0° | 179.8° |
| C24 | C23 | C22 | C21 | 0.3° | 0.2° |
| C24 | C23 | C22 | CL2 | 177.7° | 179.7° |
| C7 | C6 | C5 | C3 | 177.8° | 179.4° |
| C7 | C6 | C5 | C4 | 176.8° | 180.0° |
| C7 | C6 | C3 | C2 | 176.9° | 180.0° |
| C7 | C6 | C3 | H1 | 3.1° | 0.3° |
| C7 | C6 | C5 | H4 | 3.2° | 0.5° |
| C6 | C7 | C18 | H17 | 170.2° | 169.3° |
| C20 | C21 | C22 | C23 | 0.4° | 0.0° |
| C20 | C21 | C22 | H19 | 180.0° | 180.0° |
| C20 | C21 | C22 | CL2 | 177.6° | 179.9° |
| C23 | C22 | C21 | CL2 | 177.9° | 179.9° |
| C23 | C22 | C21 | H19 | 179.6° | 180.0° |
| C22 | C23 | C24 | H21 | 179.6° | 179.8° |
| C22 | C21 | C20 | H18 | 179.8° | 180.0° |
| C21 | C22 | C23 | H20 | 179.8° | 180.0° |
| CL2 | C22 | C21 | H19 | 2.4° | 0.1° |
| CL2 | C22 | C23 | H20 | 2.3° | 0.1° |
| C6 | C5 | C4 | H4 | 180.0° | 179.5° |
| C6 | C5 | C4 | C1 | 0.2° | 0.3° |
| C5 | C6 | C3 | C2 | 1.0° | 0.6° |
| C5 | C6 | C3 | H1 | 178.9° | 179.7° |
| C6 | C5 | C4 | H3 | 179.8° | 179.7° |
| C5 | C6 | C7 | H5 | 162.0° | 20.0° |
| C4 | C5 | C6 | C3 | 1.0° | 0.6° |
| C5 | C4 | C1 | H3 | 180.0° | 180.0° |
| C5 | C4 | C1 | C2 | 0.7° | 0.0° |
| C5 | C4 | C1 | CL1 | 175.9° | 180.0° |
| C6 | C3 | C2 | H1 | 180.0° | 179.7° |
| C6 | C3 | C2 | C1 | 0.2° | 0.3° |
| C6 | C3 | C2 | H2 | 179.8° | 179.7° |
| C3 | C6 | C5 | H4 | 179.0° | 180.0° |
| C3 | C6 | C7 | H5 | 20.2° | 160.5° |
| C4 | C1 | C2 | C3 | 0.7° | 0.1° |
| C4 | C1 | C2 | CL1 | 176.7° | 179.9° |
| C4 | C1 | C2 | H2 | 179.4° | 180.0° |
| C1 | C4 | C5 | H4 | 179.8° | 179.8° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C3 | C2 | C1 | CL1 | 176.0° | 180.0° |
| C1 | C2 | C3 | H1 | 179.8° | 180.0° |
| C2 | C1 | C4 | H3 | 179.3° | 180.0° |
| CL1 | C1 | C2 | H2 | 4.0° | 0.1° |
| CL1 | C1 | C4 | H3 | 4.0° | 0.1° |
| H1 | C3 | C2 | H2 | 0.2° | 0.1° |
| H3 | C4 | C5 | H4 | 0.2° | 0.3° |
| H5 | C7 | C18 | H17 | 52.5° | 49.4° |
| H6 | C8 | H7 | H8 | 120.0° | 120.1° |
| H9 | C10 | C11 | H10 | 72.7° | 175.2° |
| H9 | C10 | C11 | H11 | 169.3° | 64.9° |
| H12 | C13 | C14 | H13 | 0.0° | 0.1° |
| H13 | C14 | C15 | H14 | 0.2° | 0.2° |
| H14 | C15 | C16 | H15 | 0.2° | 0.2° |
| H15 | C16 | C17 | H16 | 0.1° | 0.2° |
| H18 | C20 | C21 | H19 | 0.2° | 0.0° |
| H20 | C23 | C24 | H21 | 0.4° | 0.1° |
