A1C8I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F29 | C27 | sing | 1.40Å | 1.36Å | |
| F30 | C27 | sing | 1.40Å | 1.36Å | |
| F28 | C27 | sing | 1.40Å | 1.36Å | |
| C27 | C24 | sing | 1.51Å | 1.52Å | |
| C24 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C21 | doub | 1.40Å | 1.38Å | Aromatic |
| C22 | C21 | sing | 1.40Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.47Å | 1.52Å | |
| C20 | C19 | doub | 1.35Å | 1.32Å | |
| C19 | C17 | sing | 1.47Å | 1.52Å | |
| N16 | C17 | sing | 1.37Å | 1.32Å | Aromatic |
| N16 | C13 | sing | 1.38Å | 1.33Å | Aromatic |
| C17 | N18 | doub | 1.31Å | 1.34Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.37Å | Aromatic |
| C13 | C12 | doub | 1.41Å | 1.36Å | Aromatic |
| N18 | C12 | sing | 1.35Å | 1.37Å | Aromatic |
| C15 | C10 | sing | 1.40Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.44Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C09 | sing | 1.48Å | 1.52Å | |
| C01 | C02 | sing | 1.53Å | 1.53Å | |
| C08 | C09 | doub | 1.39Å | 1.39Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.38Å | Aromatic |
| C09 | C04 | sing | 1.39Å | 1.40Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C04 | C02 | sing | 1.51Å | 1.55Å | |
| C04 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
| C02 | C03 | sing | 1.53Å | 1.53Å | |
| C02 | O31 | sing | 1.43Å | 1.40Å | |
| C06 | C05 | sing | 1.38Å | 1.38Å | Aromatic |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C05 | H7 | sing | 1.08Å | 1.08Å | |
| C06 | H8 | sing | 1.08Å | 1.08Å | |
| C07 | H9 | sing | 1.08Å | 1.08Å | |
| C08 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C20 | H16 | sing | 1.08Å | 1.08Å | |
| C22 | H18 | sing | 1.08Å | 1.08Å | |
| C23 | H19 | sing | 1.08Å | 1.08Å | |
| C25 | H20 | sing | 1.08Å | 1.08Å | |
| C26 | H21 | sing | 1.08Å | 1.08Å | |
| N16 | H22 | sing | 0.97Å | 1.00Å | |
| O31 | H24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F29 | C27 | F30 | 109.3° | 109.4° |
| F29 | C27 | F28 | 109.6° | 109.5° |
| F29 | C27 | C24 | 108.6° | 109.5° |
| F30 | C27 | F28 | 109.7° | 109.5° |
| F30 | C27 | C24 | 110.0° | 109.4° |
| F28 | C27 | C24 | 109.6° | 109.5° |
| C27 | C24 | C25 | 118.4° | 119.8° |
| C27 | C24 | C23 | 121.3° | 119.8° |
| C25 | C24 | C23 | 120.3° | 120.4° |
| C24 | C25 | C26 | 119.5° | 120.1° |
| C24 | C25 | H20 | 120.3° | 119.9° |
| C24 | C23 | C22 | 120.2° | 120.1° |
| C24 | C23 | H19 | 119.9° | 119.9° |
| C25 | C26 | C21 | 120.4° | 119.9° |
| C26 | C25 | H20 | 120.3° | 120.0° |
| C25 | C26 | H21 | 119.8° | 120.0° |
| C23 | C22 | C21 | 119.1° | 119.9° |
| C23 | C22 | H18 | 120.5° | 120.1° |
| C22 | C23 | H19 | 119.9° | 119.9° |
| C26 | C21 | C22 | 120.5° | 119.6° |
| C26 | C21 | C20 | 116.0° | 120.2° |
| C21 | C26 | H21 | 119.8° | 120.1° |
| C22 | C21 | C20 | 123.5° | 120.2° |
| C21 | C22 | H18 | 120.4° | 120.1° |
| C21 | C20 | C19 | 130.9° | 120.0° |
| C21 | C20 | H16 | 114.5° | 120.1° |
| C20 | C19 | C17 | 105.5° | 120.0° |
| C20 | C19 | H14 | 127.3° | 120.0° |
| C19 | C20 | H16 | 114.6° | 120.0° |
| C19 | C17 | N16 | 116.4° | 125.2° |
| C19 | C17 | N18 | 134.6° | 125.2° |
| C17 | C19 | H14 | 127.3° | 120.0° |
| C17 | N16 | C13 | 108.5° | 107.2° |
| N16 | C17 | N18 | 109.0° | 109.7° |
| C17 | N16 | H22 | 125.7° | 126.4° |
| N16 | C13 | C14 | 128.4° | 133.7° |
| N16 | C13 | C12 | 108.7° | 106.2° |
| C13 | N16 | H22 | 125.7° | 126.4° |
| C17 | N18 | C12 | 107.8° | 109.6° |
| C13 | C14 | C15 | 118.4° | 120.0° |
| C14 | C13 | C12 | 122.9° | 120.1° |
| C13 | C14 | H12 | 120.8° | 120.0° |
| C14 | C15 | C10 | 120.9° | 120.4° |
| C15 | C14 | H12 | 120.8° | 120.0° |
| C14 | C15 | H13 | 119.6° | 119.8° |
| C13 | C12 | N18 | 106.0° | 107.3° |
| C13 | C12 | C11 | 118.6° | 119.5° |
| N18 | C12 | C11 | 135.4° | 133.2° |
| C15 | C10 | C11 | 121.2° | 120.3° |
| C15 | C10 | C09 | 110.8° | 119.9° |
| C10 | C15 | H13 | 119.6° | 119.8° |
| C12 | C11 | C10 | 118.1° | 119.7° |
| C12 | C11 | H11 | 121.0° | 120.2° |
| C11 | C10 | C09 | 128.0° | 119.9° |
| C10 | C11 | H11 | 120.9° | 120.2° |
| C10 | C09 | C08 | 115.8° | 120.1° |
| C10 | C09 | C04 | 123.7° | 120.1° |
| C01 | C02 | C04 | 113.3° | 109.5° |
| C01 | C02 | C03 | 110.2° | 109.5° |
| C01 | C02 | O31 | 106.9° | 109.5° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.4° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C09 | C08 | C07 | 120.9° | 119.9° |
| C08 | C09 | C04 | 120.3° | 119.8° |
| C09 | C08 | H10 | 119.6° | 120.1° |
| C08 | C07 | C06 | 119.0° | 120.1° |
| C08 | C07 | H9 | 120.5° | 119.9° |
| C07 | C08 | H10 | 119.6° | 120.1° |
| C09 | C04 | C02 | 125.8° | 120.1° |
| C09 | C04 | C05 | 118.0° | 119.8° |
| C07 | C06 | C05 | 120.6° | 120.3° |
| C07 | C06 | H8 | 119.7° | 119.8° |
| C06 | C07 | H9 | 120.5° | 120.0° |
| C02 | C04 | C05 | 116.2° | 120.1° |
| C04 | C02 | C03 | 112.1° | 109.4° |
| C04 | C02 | O31 | 107.4° | 109.5° |
| C04 | C05 | C06 | 121.2° | 120.2° |
| C04 | C05 | H7 | 119.4° | 120.0° |
| C03 | C02 | O31 | 106.6° | 109.5° |
| C02 | C03 | H4 | 109.5° | 109.4° |
| C02 | C03 | H5 | 109.5° | 109.5° |
| C02 | C03 | H6 | 109.5° | 109.4° |
| C02 | O31 | H24 | 109.5° | 114.0° |
| C06 | C05 | H7 | 119.4° | 119.9° |
| C05 | C06 | H8 | 119.7° | 119.9° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.4° | 109.5° |
| H2 | C01 | H3 | 109.4° | 109.4° |
| H4 | C03 | H5 | 109.5° | 109.5° |
| H4 | C03 | H6 | 109.4° | 109.4° |
| H5 | C03 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F29 | C27 | F30 | F28 | 120.2° | 120.0° |
| F29 | C27 | F30 | C24 | 119.2° | 120.0° |
| F29 | C27 | F28 | C24 | 119.1° | 120.0° |
| F29 | C27 | C24 | C25 | 23.6° | 150.0° |
| F29 | C27 | C24 | C23 | 156.6° | 30.3° |
| F30 | C27 | F28 | C24 | 120.9° | 120.0° |
| F30 | C27 | C24 | C25 | 143.2° | 30.0° |
| F30 | C27 | C24 | C23 | 37.0° | 150.2° |
| F28 | C27 | C24 | C25 | 96.1° | 90.0° |
| F28 | C27 | C24 | C23 | 83.7° | 89.8° |
| C27 | C24 | C25 | C23 | 179.7° | 179.8° |
| C27 | C24 | C25 | C26 | 180.0° | 180.0° |
| C27 | C24 | C23 | C22 | 179.9° | 179.7° |
| C27 | C24 | C23 | H19 | 0.1° | 0.2° |
| C27 | C24 | C25 | H20 | 0.0° | 0.2° |
| C24 | C25 | C26 | H20 | 180.0° | 179.8° |
| C25 | C24 | C23 | C22 | 0.2° | 0.1° |
| C24 | C25 | C26 | C21 | 0.2° | 0.5° |
| C25 | C24 | C23 | H19 | 179.8° | 180.0° |
| C24 | C25 | C26 | H21 | 179.9° | 180.0° |
| C23 | C24 | C25 | C26 | 0.2° | 0.2° |
| C24 | C23 | C22 | H19 | 180.0° | 179.9° |
| C24 | C23 | C22 | C21 | 0.0° | 0.0° |
| C24 | C23 | C22 | H18 | 180.0° | 180.0° |
| C23 | C24 | C25 | H20 | 179.8° | 180.0° |
| C25 | C26 | C21 | H21 | 180.0° | 179.5° |
| C25 | C26 | C21 | C22 | 0.0° | 0.6° |
| C25 | C26 | C21 | C20 | 180.0° | 179.8° |
| C23 | C22 | C21 | C26 | 0.1° | 0.3° |
| C23 | C22 | C21 | H18 | 180.0° | 180.0° |
| C23 | C22 | C21 | C20 | 180.0° | 179.9° |
| C26 | C21 | C22 | C20 | 180.0° | 179.6° |
| C26 | C21 | C20 | C19 | 175.4° | 0.3° |
| C26 | C21 | C20 | H16 | 4.6° | 179.7° |
| C26 | C21 | C22 | H18 | 180.0° | 179.7° |
| C21 | C26 | C25 | H20 | 179.9° | 179.7° |
| C22 | C21 | C20 | C19 | 4.7° | 180.0° |
| C22 | C21 | C20 | H16 | 175.4° | 0.0° |
| C21 | C22 | C23 | H19 | 180.0° | 179.9° |
| C22 | C21 | C26 | H21 | 180.0° | 180.0° |
| C21 | C20 | C19 | H16 | 180.0° | 180.0° |
| C21 | C20 | C19 | C17 | 179.6° | 180.0° |
| C21 | C20 | C19 | H14 | 0.4° | 0.0° |
| C20 | C21 | C22 | H18 | 0.0° | 0.1° |
| C20 | C21 | C26 | H21 | 0.0° | 0.3° |
| C20 | C19 | C17 | H14 | 180.0° | 179.9° |
| C20 | C19 | C17 | N16 | 2.1° | 180.0° |
| C20 | C19 | C17 | N18 | 177.1° | 0.1° |
| C19 | C17 | N16 | N18 | 179.4° | 180.0° |
| C19 | C17 | N16 | C13 | 179.8° | 180.0° |
| C19 | C17 | N18 | C12 | 179.6° | 180.0° |
| C17 | C19 | C20 | H16 | 0.4° | 0.0° |
| C19 | C17 | N16 | H22 | 0.1° | 0.0° |
| C17 | N16 | C13 | H22 | 180.0° | 180.0° |
| C17 | N16 | C13 | C14 | 179.9° | 180.0° |
| C17 | N16 | C13 | C12 | 0.3° | 0.0° |
| N16 | C17 | N18 | C12 | 0.3° | 0.0° |
| N16 | C17 | C19 | H14 | 177.9° | 0.0° |
| C13 | N16 | C17 | N18 | 0.4° | 0.0° |
| N16 | C13 | C14 | C12 | 179.7° | 180.0° |
| N16 | C13 | C14 | C15 | 179.5° | 179.7° |
| N16 | C13 | C12 | N18 | 0.1° | 0.0° |
| N16 | C13 | C12 | C11 | 179.9° | 180.0° |
| N16 | C13 | C14 | H12 | 0.5° | 0.0° |
| C17 | N18 | C12 | C13 | 0.1° | 0.0° |
| C17 | N18 | C12 | C11 | 179.9° | 180.0° |
| N18 | C17 | C19 | H14 | 2.9° | 180.0° |
| N18 | C17 | N16 | H22 | 179.6° | 180.0° |
| C13 | C14 | C15 | H12 | 180.0° | 179.8° |
| C14 | C13 | C12 | N18 | 179.9° | 180.0° |
| C13 | C14 | C15 | C10 | 1.1° | 0.5° |
| C14 | C13 | C12 | C11 | 0.1° | 0.0° |
| C13 | C14 | C15 | H13 | 178.9° | 180.0° |
| C14 | C13 | N16 | H22 | 0.1° | 0.0° |
| C15 | C14 | C13 | C12 | 0.2° | 0.3° |
| C14 | C15 | C10 | H13 | 180.0° | 179.5° |
| C14 | C15 | C10 | C11 | 1.6° | 0.6° |
| C14 | C15 | C10 | C09 | 179.6° | 179.8° |
| C13 | C12 | N18 | C11 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.3° | 0.0° |
| C13 | C12 | C11 | H11 | 179.7° | 180.0° |
| C12 | C13 | C14 | H12 | 179.8° | 180.0° |
| C12 | C13 | N16 | H22 | 179.7° | 180.0° |
| N18 | C12 | C11 | C10 | 179.7° | 180.0° |
| N18 | C12 | C11 | H11 | 0.4° | 0.0° |
| C15 | C10 | C11 | C12 | 1.2° | 0.3° |
| C15 | C10 | C11 | C09 | 178.6° | 179.7° |
| C15 | C10 | C09 | C08 | 87.1° | 119.9° |
| C15 | C10 | C09 | C04 | 87.5° | 60.7° |
| C15 | C10 | C11 | H11 | 178.8° | 179.7° |
| C10 | C15 | C14 | H12 | 178.9° | 179.7° |
| C12 | C11 | C10 | H11 | 180.0° | 180.0° |
| C12 | C11 | C10 | C09 | 179.7° | 180.0° |
| C11 | C10 | C09 | C08 | 91.6° | 59.8° |
| C11 | C10 | C09 | C04 | 93.8° | 119.7° |
| C11 | C10 | C15 | H13 | 178.4° | 180.0° |
| C10 | C09 | C08 | C04 | 174.8° | 179.5° |
| C10 | C09 | C08 | C07 | 177.6° | 180.0° |
| C10 | C09 | C04 | C02 | 4.9° | 0.3° |
| C10 | C09 | C04 | C05 | 177.3° | 180.0° |
| C10 | C09 | C08 | H10 | 2.4° | 0.5° |
| C09 | C10 | C11 | H11 | 0.2° | 0.1° |
| C09 | C10 | C15 | H13 | 0.4° | 0.3° |
| C01 | C02 | C04 | C09 | 67.1° | 174.9° |
| C01 | C02 | C04 | C03 | 125.4° | 120.0° |
| C01 | C02 | C04 | O31 | 117.8° | 120.1° |
| C01 | C02 | C04 | C05 | 115.0° | 5.4° |
| C01 | C02 | C03 | O31 | 115.6° | 120.0° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.1° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | C02 | C03 | H4 | 180.0° | 67.8° |
| C01 | C02 | C03 | H5 | 60.0° | 172.2° |
| C01 | C02 | C03 | H6 | 60.0° | 52.2° |
| C01 | C02 | O31 | H24 | 180.0° | 60.0° |
| C09 | C08 | C07 | H10 | 180.0° | 179.4° |
| C09 | C08 | C07 | C06 | 1.6° | 0.3° |
| C08 | C09 | C04 | C02 | 179.2° | 179.7° |
| C08 | C09 | C04 | C05 | 2.9° | 0.6° |
| C09 | C08 | C07 | H9 | 178.4° | 179.7° |
| C07 | C08 | C09 | C04 | 2.8° | 0.6° |
| C08 | C07 | C06 | H9 | 180.0° | 180.0° |
| C08 | C07 | C06 | C05 | 0.6° | 0.0° |
| C08 | C07 | C06 | H8 | 179.4° | 180.0° |
| C09 | C04 | C02 | C05 | 177.9° | 179.7° |
| C09 | C04 | C02 | C03 | 58.3° | 54.9° |
| C09 | C04 | C02 | O31 | 175.1° | 65.1° |
| C09 | C04 | C05 | C06 | 1.9° | 0.3° |
| C09 | C04 | C05 | H7 | 178.1° | 179.7° |
| C04 | C09 | C08 | H10 | 177.1° | 180.0° |
| C07 | C06 | C05 | C04 | 0.8° | 0.0° |
| C07 | C06 | C05 | H8 | 180.0° | 180.0° |
| C07 | C06 | C05 | H7 | 179.3° | 180.0° |
| C06 | C07 | C08 | H10 | 178.4° | 179.7° |
| C04 | C02 | C03 | O31 | 117.2° | 120.0° |
| C02 | C04 | C05 | C06 | 180.0° | 180.0° |
| C04 | C02 | C01 | H1 | 180.0° | 180.0° |
| C04 | C02 | C01 | H2 | 60.0° | 60.0° |
| C04 | C02 | C01 | H3 | 60.0° | 59.9° |
| C04 | C02 | C03 | H4 | 52.9° | 52.2° |
| C04 | C02 | C03 | H5 | 67.2° | 67.8° |
| C04 | C02 | C03 | H6 | 172.9° | 172.2° |
| C02 | C04 | C05 | H7 | 0.0° | 0.0° |
| C04 | C02 | O31 | H24 | 58.1° | 60.0° |
| C05 | C04 | C02 | C03 | 119.6° | 125.4° |
| C05 | C04 | C02 | O31 | 2.8° | 114.6° |
| C04 | C05 | C06 | H7 | 180.0° | 180.0° |
| C04 | C05 | C06 | H8 | 179.2° | 180.0° |
| C03 | C02 | C01 | H1 | 53.6° | 60.0° |
| C03 | C02 | C01 | H2 | 66.5° | 180.0° |
| C03 | C02 | C01 | H3 | 173.5° | 60.1° |
| C02 | C03 | H4 | H5 | 120.0° | 120.0° |
| C02 | C03 | H4 | H6 | 120.0° | 119.9° |
| C02 | C03 | H5 | H6 | 120.0° | 120.0° |
| C03 | C02 | O31 | H24 | 62.2° | 180.0° |
| O31 | C02 | C01 | H1 | 61.9° | 60.0° |
| O31 | C02 | C01 | H2 | 178.1° | 60.1° |
| O31 | C02 | C01 | H3 | 58.1° | 179.9° |
| O31 | C02 | C03 | H4 | 64.3° | 172.2° |
| O31 | C02 | C03 | H5 | 175.6° | 52.2° |
| O31 | C02 | C03 | H6 | 55.6° | 67.9° |
| C05 | C06 | C07 | H9 | 179.4° | 180.0° |
| H1 | C01 | H2 | H3 | 119.9° | 120.0° |
| H4 | C03 | H5 | H6 | 120.0° | 120.0° |
| H7 | C05 | C06 | H8 | 0.8° | 0.0° |
| H8 | C06 | C07 | H9 | 0.6° | 0.0° |
| H9 | C07 | C08 | H10 | 1.6° | 0.3° |
| H12 | C14 | C15 | H13 | 1.1° | 0.2° |
| H14 | C19 | C20 | H16 | 179.6° | 180.0° |
| H18 | C22 | C23 | H19 | 0.0° | 0.1° |
| H20 | C25 | C26 | H21 | 0.1° | 0.2° |
