A1IJ0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | C24 | sing | 1.51Å | 1.55Å | |
| C23 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C25 | sing | 1.51Å | 1.48Å | |
| C22 | C21 | sing | 1.38Å | 1.37Å | Aromatic |
| C25 | F28 | sing | 1.40Å | 1.33Å | |
| C25 | F26 | sing | 1.40Å | 1.34Å | |
| C25 | F27 | sing | 1.40Å | 1.38Å | |
| C21 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
| C18 | C17 | sing | 1.51Å | 1.48Å | |
| N9 | C17 | sing | 1.47Å | 1.46Å | |
| N9 | C8 | sing | 1.34Å | 1.40Å | |
| N9 | C10 | sing | 1.35Å | 1.39Å | |
| C8 | O29 | doub | 1.22Å | 1.18Å | |
| C8 | N7 | sing | 1.34Å | 1.35Å | |
| C10 | O16 | doub | 1.22Å | 1.23Å | |
| C10 | C11 | sing | 1.47Å | 1.37Å | |
| C11 | C13 | sing | 1.47Å | 1.56Å | |
| C11 | C12 | doub | 1.38Å | 1.36Å | |
| C13 | O14 | doub | 1.22Å | 1.27Å | |
| C13 | O15 | sing | 1.35Å | 1.28Å | |
| N7 | C12 | sing | 1.36Å | 1.36Å | |
| N7 | C6 | sing | 1.40Å | 1.34Å | |
| C6 | C5 | doub | 1.39Å | 1.42Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.43Å | Aromatic |
| C4 | N30 | sing | 1.39Å | 1.36Å | |
| C4 | C3 | doub | 1.40Å | 1.41Å | Aromatic |
| N30 | C35 | sing | 1.46Å | 1.50Å | |
| N30 | C31 | sing | 1.35Å | 1.38Å | |
| C31 | O34 | doub | 1.22Å | 1.25Å | |
| C31 | N32 | sing | 1.35Å | 1.34Å | |
| N32 | C33 | sing | 1.46Å | 1.48Å | |
| N32 | C3 | sing | 1.39Å | 1.37Å | |
| C3 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H27 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H26 | sing | 1.09Å | 1.10Å | |
| C24 | H25 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| O15 | H2 | sing | 0.97Å | 0.95Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C35 | H35 | sing | 1.09Å | 1.10Å | |
| C35 | H5L | sing | 1.09Å | 1.10Å | |
| C35 | H5M | sing | 1.09Å | 1.10Å | |
| C33 | H5O | sing | 1.09Å | 1.10Å | |
| C33 | H5N | sing | 1.09Å | 1.10Å | |
| C33 | H33 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | C23 | C22 | 122.8° | 120.1° |
| C24 | C23 | C18 | 123.4° | 120.0° |
| C23 | C24 | H24 | 109.5° | 109.5° |
| C23 | C24 | H26 | 109.5° | 109.5° |
| C23 | C24 | H25 | 109.5° | 109.5° |
| C22 | C23 | C18 | 113.8° | 119.9° |
| C23 | C22 | C25 | 119.6° | 120.0° |
| C23 | C22 | C21 | 124.2° | 120.0° |
| C23 | C18 | C19 | 122.6° | 120.0° |
| C23 | C18 | C17 | 122.3° | 119.9° |
| C25 | C22 | C21 | 116.2° | 120.0° |
| C22 | C25 | F28 | 107.8° | 109.5° |
| C22 | C25 | F26 | 105.4° | 109.5° |
| C22 | C25 | F27 | 113.1° | 109.5° |
| C22 | C21 | C20 | 123.0° | 120.0° |
| C22 | C21 | H21 | 118.5° | 120.0° |
| F28 | C25 | F26 | 109.8° | 109.5° |
| F28 | C25 | F27 | 111.0° | 109.4° |
| F26 | C25 | F27 | 109.6° | 109.5° |
| C21 | C20 | C19 | 113.3° | 120.0° |
| C21 | C20 | H20 | 123.3° | 120.0° |
| C20 | C21 | H21 | 118.5° | 120.0° |
| C20 | C19 | C18 | 122.9° | 120.0° |
| C19 | C20 | H20 | 123.3° | 120.1° |
| C20 | C19 | H19 | 118.5° | 120.0° |
| C19 | C18 | C17 | 115.1° | 120.1° |
| C18 | C19 | H19 | 118.5° | 120.0° |
| C18 | C17 | N9 | 120.7° | 109.4° |
| C18 | C17 | H17 | 106.6° | 109.5° |
| C18 | C17 | H27 | 106.6° | 109.5° |
| C17 | N9 | C8 | 122.1° | 119.8° |
| C17 | N9 | C10 | 119.7° | 119.8° |
| N9 | C17 | H17 | 106.6° | 109.5° |
| N9 | C17 | H27 | 106.6° | 109.5° |
| C8 | N9 | C10 | 118.1° | 120.5° |
| N9 | C8 | O29 | 115.2° | 118.9° |
| N9 | C8 | N7 | 120.1° | 122.1° |
| N9 | C10 | O16 | 116.7° | 120.7° |
| N9 | C10 | C11 | 120.2° | 118.5° |
| O29 | C8 | N7 | 124.7° | 119.0° |
| C8 | N7 | C12 | 121.5° | 121.5° |
| C8 | N7 | C6 | 118.3° | 119.2° |
| O16 | C10 | C11 | 123.0° | 120.8° |
| C10 | C11 | C13 | 123.5° | 121.0° |
| C10 | C11 | C12 | 120.6° | 118.1° |
| C13 | C11 | C12 | 115.7° | 120.9° |
| C11 | C13 | O14 | 114.6° | 120.0° |
| C11 | C13 | O15 | 118.1° | 120.0° |
| C11 | C12 | N7 | 119.6° | 119.3° |
| C11 | C12 | H12 | 120.2° | 120.4° |
| O14 | C13 | O15 | 125.7° | 120.0° |
| C13 | O15 | H2 | 109.5° | 117.0° |
| C12 | N7 | C6 | 119.9° | 119.2° |
| N7 | C12 | H12 | 120.2° | 120.3° |
| N7 | C6 | C5 | 113.7° | 119.9° |
| N7 | C6 | C1 | 122.5° | 120.0° |
| C5 | C6 | C1 | 123.6° | 120.1° |
| C6 | C5 | C4 | 118.9° | 119.8° |
| C6 | C5 | H5 | 120.5° | 120.1° |
| C6 | C1 | C2 | 115.8° | 120.2° |
| C6 | C1 | H1 | 122.1° | 119.9° |
| C5 | C4 | N30 | 135.5° | 133.3° |
| C5 | C4 | C3 | 118.5° | 119.9° |
| C4 | C5 | H5 | 120.5° | 120.1° |
| N30 | C4 | C3 | 105.9° | 106.8° |
| C4 | N30 | C35 | 124.2° | 125.8° |
| C4 | N30 | C31 | 109.6° | 108.4° |
| C4 | C3 | N32 | 107.7° | 106.8° |
| C4 | C3 | C2 | 120.3° | 120.0° |
| C35 | N30 | C31 | 126.2° | 125.8° |
| N30 | C35 | H35 | 109.5° | 109.4° |
| N30 | C35 | H5L | 109.5° | 109.5° |
| N30 | C35 | H5M | 109.5° | 109.5° |
| N30 | C31 | O34 | 128.4° | 125.1° |
| N30 | C31 | N32 | 107.4° | 109.7° |
| O34 | C31 | N32 | 124.2° | 125.2° |
| C31 | N32 | C33 | 128.7° | 125.8° |
| C31 | N32 | C3 | 109.4° | 108.4° |
| C33 | N32 | C3 | 121.9° | 125.8° |
| N32 | C33 | H5O | 109.5° | 109.5° |
| N32 | C33 | H5N | 109.5° | 109.5° |
| N32 | C33 | H33 | 109.5° | 109.4° |
| N32 | C3 | C2 | 132.0° | 133.2° |
| C3 | C2 | C1 | 122.9° | 119.9° |
| C3 | C2 | H22 | 118.6° | 120.0° |
| C1 | C2 | H22 | 118.6° | 120.0° |
| C2 | C1 | H1 | 122.1° | 119.9° |
| H17 | C17 | H27 | 109.5° | 109.5° |
| H24 | C24 | H26 | 109.5° | 109.5° |
| H24 | C24 | H25 | 109.5° | 109.4° |
| H26 | C24 | H25 | 109.4° | 109.5° |
| H35 | C35 | H5L | 109.5° | 109.5° |
| H35 | C35 | H5M | 109.5° | 109.4° |
| H5L | C35 | H5M | 109.5° | 109.5° |
| H5O | C33 | H5N | 109.4° | 109.5° |
| H5O | C33 | H33 | 109.5° | 109.4° |
| H5N | C33 | H33 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C24 | C23 | C22 | C18 | 178.4° | 179.9° |
| C24 | C23 | C22 | C25 | 0.6° | 0.1° |
| C24 | C23 | C22 | C21 | 179.5° | 180.0° |
| C24 | C23 | C18 | C19 | 178.2° | 180.0° |
| C24 | C23 | C18 | C17 | 1.8° | 0.0° |
| C23 | C24 | H24 | H26 | 120.0° | 120.0° |
| C23 | C24 | H24 | H25 | 120.0° | 120.0° |
| C23 | C24 | H26 | H25 | 120.0° | 120.0° |
| C23 | C22 | C25 | C21 | 179.9° | 179.9° |
| C23 | C22 | C25 | F28 | 177.2° | 179.9° |
| C23 | C22 | C25 | F26 | 60.0° | 60.1° |
| C23 | C22 | C25 | F27 | 59.7° | 59.9° |
| C23 | C22 | C21 | C20 | 3.0° | 0.0° |
| C22 | C23 | C18 | C19 | 0.1° | 0.0° |
| C22 | C23 | C18 | C17 | 179.9° | 180.0° |
| C23 | C22 | C21 | H21 | 177.0° | 179.9° |
| C22 | C23 | C24 | H24 | 89.1° | 85.6° |
| C22 | C23 | C24 | H26 | 150.9° | 154.4° |
| C22 | C23 | C24 | H25 | 30.9° | 34.4° |
| C18 | C23 | C22 | C25 | 177.8° | 180.0° |
| C18 | C23 | C22 | C21 | 2.1° | 0.1° |
| C23 | C18 | C19 | C20 | 1.6° | 0.0° |
| C23 | C18 | C19 | C17 | 180.0° | 180.0° |
| C23 | C18 | C17 | N9 | 132.1° | 178.0° |
| C23 | C18 | C17 | H17 | 106.4° | 58.0° |
| C23 | C18 | C17 | H27 | 10.5° | 62.0° |
| C18 | C23 | C24 | H24 | 89.1° | 94.4° |
| C18 | C23 | C24 | H26 | 30.9° | 25.7° |
| C18 | C23 | C24 | H25 | 150.9° | 145.7° |
| C23 | C18 | C19 | H19 | 178.4° | 179.8° |
| C22 | C25 | F28 | F26 | 114.4° | 120.1° |
| C22 | C25 | F28 | F27 | 124.3° | 120.0° |
| C22 | C25 | F26 | F27 | 122.0° | 120.0° |
| C25 | C22 | C21 | C20 | 176.9° | 180.0° |
| C25 | C22 | C21 | H21 | 3.1° | 0.0° |
| C21 | C22 | C25 | F28 | 2.7° | 0.0° |
| C21 | C22 | C25 | F26 | 119.9° | 120.0° |
| C21 | C22 | C25 | F27 | 120.4° | 120.0° |
| C22 | C21 | C20 | H21 | 180.0° | 180.0° |
| C22 | C21 | C20 | C19 | 1.4° | 0.0° |
| C22 | C21 | C20 | H20 | 178.6° | 179.7° |
| F28 | C25 | F26 | F27 | 122.1° | 119.9° |
| C21 | C20 | C19 | H20 | 180.0° | 179.7° |
| C21 | C20 | C19 | C18 | 0.8° | 0.0° |
| C21 | C20 | C19 | H19 | 179.2° | 179.8° |
| C20 | C19 | C18 | H19 | 180.0° | 179.8° |
| C20 | C19 | C18 | C17 | 178.4° | 180.0° |
| C19 | C20 | C21 | H21 | 178.6° | 180.0° |
| C19 | C18 | C17 | N9 | 47.9° | 2.0° |
| C19 | C18 | C17 | H17 | 73.6° | 122.0° |
| C19 | C18 | C17 | H27 | 169.5° | 117.9° |
| C18 | C19 | C20 | H20 | 179.2° | 179.7° |
| C18 | C17 | N9 | H17 | 121.6° | 120.0° |
| C18 | C17 | N9 | H27 | 121.6° | 120.0° |
| C18 | C17 | N9 | C8 | 65.8° | 89.8° |
| C18 | C17 | N9 | C10 | 117.2° | 90.2° |
| C18 | C17 | H17 | H27 | 114.9° | 120.0° |
| C17 | C18 | C19 | H19 | 1.6° | 0.2° |
| C17 | N9 | C8 | C10 | 177.0° | 180.0° |
| C17 | N9 | C8 | O29 | 5.1° | 0.0° |
| C17 | N9 | C8 | N7 | 176.0° | 179.7° |
| C17 | N9 | C10 | O16 | 5.6° | 0.0° |
| C17 | N9 | C10 | C11 | 177.8° | 180.0° |
| N9 | C17 | H17 | H27 | 114.9° | 120.0° |
| N9 | C8 | O29 | N7 | 178.9° | 179.7° |
| C8 | N9 | C10 | O16 | 177.3° | 180.0° |
| C8 | N9 | C10 | C11 | 0.7° | 0.0° |
| N9 | C8 | N7 | C12 | 1.3° | 0.3° |
| N9 | C8 | N7 | C6 | 174.8° | 179.7° |
| C8 | N9 | C17 | H17 | 172.7° | 30.2° |
| C8 | N9 | C17 | H27 | 55.8° | 150.3° |
| C10 | N9 | C8 | O29 | 177.8° | 180.0° |
| C10 | N9 | C8 | N7 | 1.1° | 0.3° |
| N9 | C10 | O16 | C11 | 176.5° | 180.0° |
| N9 | C10 | C11 | C13 | 176.3° | 180.0° |
| N9 | C10 | C11 | C12 | 2.3° | 0.3° |
| C10 | N9 | C17 | H17 | 4.3° | 149.8° |
| C10 | N9 | C17 | H27 | 121.2° | 29.7° |
| O29 | C8 | N7 | C12 | 177.6° | 180.0° |
| O29 | C8 | N7 | C6 | 4.0° | 0.0° |
| C8 | N7 | C12 | C11 | 0.4° | 0.0° |
| C8 | N7 | C12 | C6 | 173.4° | 180.0° |
| C8 | N7 | C6 | C5 | 107.5° | 68.8° |
| C8 | N7 | C6 | C1 | 67.7° | 111.3° |
| C8 | N7 | C12 | H12 | 179.6° | 179.7° |
| O16 | C10 | C11 | C13 | 7.4° | 0.1° |
| O16 | C10 | C11 | C12 | 178.7° | 179.7° |
| C10 | C11 | C13 | C12 | 174.2° | 179.6° |
| C10 | C11 | C13 | O14 | 178.5° | 180.0° |
| C10 | C11 | C13 | O15 | 15.4° | 0.1° |
| C10 | C11 | C12 | N7 | 2.2° | 0.4° |
| C10 | C11 | C12 | H12 | 177.8° | 180.0° |
| C11 | C13 | O14 | O15 | 164.8° | 179.9° |
| C13 | C11 | C12 | N7 | 176.6° | 180.0° |
| C11 | C13 | O15 | H2 | 164.3° | 180.0° |
| C13 | C11 | C12 | H12 | 3.4° | 0.3° |
| C12 | C11 | C13 | O14 | 7.3° | 0.3° |
| C12 | C11 | C13 | O15 | 158.8° | 179.7° |
| C11 | C12 | N7 | H12 | 180.0° | 179.7° |
| C11 | C12 | N7 | C6 | 173.1° | 180.0° |
| O14 | C13 | O15 | H2 | 0.0° | 0.0° |
| C12 | N7 | C6 | C5 | 66.1° | 111.2° |
| C12 | N7 | C6 | C1 | 118.6° | 68.7° |
| N7 | C6 | C5 | C1 | 175.2° | 179.9° |
| N7 | C6 | C5 | C4 | 176.8° | 180.0° |
| N7 | C6 | C1 | C2 | 177.6° | 179.4° |
| N7 | C6 | C5 | H5 | 3.2° | 0.1° |
| C6 | N7 | C12 | H12 | 7.0° | 0.3° |
| N7 | C6 | C1 | H1 | 2.4° | 0.0° |
| C6 | C5 | C4 | H5 | 180.0° | 179.9° |
| C6 | C5 | C4 | N30 | 176.9° | 179.9° |
| C6 | C5 | C4 | C3 | 0.9° | 0.2° |
| C5 | C6 | C1 | C2 | 2.8° | 0.6° |
| C5 | C6 | C1 | H1 | 177.2° | 180.0° |
| C1 | C6 | C5 | C4 | 1.6° | 0.1° |
| C6 | C1 | C2 | C3 | 1.7° | 0.9° |
| C6 | C1 | C2 | H1 | 180.0° | 179.4° |
| C1 | C6 | C5 | H5 | 178.4° | 180.0° |
| C6 | C1 | C2 | H22 | 178.3° | 179.7° |
| C5 | C4 | N30 | C3 | 176.3° | 179.7° |
| C5 | C4 | N30 | C35 | 0.9° | 0.0° |
| C5 | C4 | N30 | C31 | 177.2° | 180.0° |
| C5 | C4 | C3 | N32 | 178.9° | 179.8° |
| C5 | C4 | C3 | C2 | 2.0° | 0.0° |
| C4 | N30 | C35 | C31 | 177.8° | 179.9° |
| C4 | N30 | C31 | O34 | 177.6° | 180.0° |
| C4 | N30 | C31 | N32 | 0.5° | 0.0° |
| N30 | C4 | C3 | N32 | 1.9° | 0.4° |
| N30 | C4 | C3 | C2 | 179.1° | 179.8° |
| N30 | C4 | C5 | H5 | 3.1° | 0.1° |
| C4 | N30 | C35 | H35 | 180.0° | 90.0° |
| C4 | N30 | C35 | H5L | 60.0° | 150.0° |
| C4 | N30 | C35 | H5M | 60.0° | 29.9° |
| C3 | C4 | N30 | C35 | 177.2° | 179.8° |
| C3 | C4 | N30 | C31 | 0.9° | 0.3° |
| C4 | C3 | N32 | C31 | 2.3° | 0.4° |
| C4 | C3 | N32 | C33 | 177.4° | 179.9° |
| C4 | C3 | N32 | C2 | 178.9° | 179.8° |
| C4 | C3 | C2 | C1 | 0.7° | 0.6° |
| C3 | C4 | C5 | H5 | 179.1° | 179.6° |
| C4 | C3 | C2 | H22 | 179.3° | 180.0° |
| C35 | N30 | C31 | O34 | 4.4° | 0.0° |
| C35 | N30 | C31 | N32 | 178.5° | 180.0° |
| N30 | C35 | H35 | H5L | 120.0° | 120.1° |
| N30 | C35 | H35 | H5M | 120.0° | 120.0° |
| N30 | C35 | H5L | H5M | 120.0° | 120.0° |
| N30 | C31 | O34 | N32 | 176.6° | 180.0° |
| N30 | C31 | N32 | C33 | 177.9° | 179.9° |
| N30 | C31 | N32 | C3 | 1.7° | 0.2° |
| C31 | N30 | C35 | H35 | 2.3° | 90.1° |
| C31 | N30 | C35 | H5L | 122.3° | 30.0° |
| C31 | N30 | C35 | H5M | 117.8° | 150.0° |
| O34 | C31 | N32 | C33 | 0.7° | 0.0° |
| O34 | C31 | N32 | C3 | 178.9° | 179.7° |
| C31 | N32 | C33 | C3 | 179.6° | 179.7° |
| C31 | N32 | C3 | C2 | 178.8° | 179.8° |
| C31 | N32 | C33 | H5O | 180.0° | 0.1° |
| C31 | N32 | C33 | H5N | 60.0° | 119.9° |
| C31 | N32 | C33 | H33 | 60.0° | 120.1° |
| C33 | N32 | C3 | C2 | 1.5° | 0.1° |
| N32 | C33 | H5O | H5N | 120.0° | 120.1° |
| N32 | C33 | H5O | H33 | 120.0° | 120.0° |
| N32 | C33 | H5N | H33 | 120.0° | 120.0° |
| N32 | C3 | C2 | C1 | 179.5° | 179.2° |
| C3 | N32 | C33 | H5O | 0.4° | 179.8° |
| C3 | N32 | C33 | H5N | 119.6° | 59.7° |
| C3 | N32 | C33 | H33 | 120.4° | 60.3° |
| N32 | C3 | C2 | H22 | 0.5° | 0.3° |
| C3 | C2 | C1 | H22 | 180.0° | 179.5° |
| C3 | C2 | C1 | H1 | 178.3° | 179.7° |
| H20 | C20 | C21 | H21 | 1.4° | 0.3° |
| H20 | C20 | C19 | H19 | 0.8° | 0.1° |
| H24 | C24 | H26 | H25 | 120.0° | 120.0° |
| H35 | C35 | H5L | H5M | 120.0° | 120.0° |
| H5O | C33 | H5N | H33 | 120.0° | 120.0° |
| H22 | C2 | C1 | H1 | 1.7° | 0.3° |
