A1IPJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C21 | sing | 1.53Å | 1.54Å | |
| C20 | C19 | sing | 1.53Å | 1.54Å | |
| C21 | C16 | sing | 1.53Å | 1.54Å | |
| C19 | N18 | sing | 1.47Å | 1.48Å | |
| N18 | C22 | sing | 1.47Å | 1.48Å | |
| N18 | C17 | sing | 1.47Å | 1.48Å | |
| C16 | C17 | sing | 1.53Å | 1.55Å | |
| C16 | N15 | sing | 1.47Å | 1.46Å | |
| C22 | C23 | sing | 1.53Å | 1.54Å | |
| N15 | C12 | sing | 1.39Å | 1.35Å | |
| C9 | C3 | sing | 1.51Å | 1.53Å | |
| N11 | C12 | sing | 1.33Å | 1.33Å | Aromatic |
| N11 | N10 | doub | 1.28Å | 1.33Å | Aromatic |
| C12 | C13 | doub | 1.40Å | 1.40Å | Aromatic |
| N10 | C1 | sing | 1.33Å | 1.33Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.48Å | 1.47Å | |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C24 | sing | 1.51Å | 1.52Å | |
| C7 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | O8 | sing | 1.36Å | 1.39Å | |
| F27 | C24 | sing | 1.40Å | 1.35Å | |
| F26 | C24 | sing | 1.40Å | 1.35Å | |
| C24 | F25 | sing | 1.40Å | 1.35Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C16 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C19 | H6 | sing | 1.09Å | 1.10Å | |
| C19 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H15 | sing | 1.09Å | 1.10Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å | |
| C4 | H17 | sing | 1.08Å | 1.08Å | |
| C6 | H18 | sing | 1.08Å | 1.08Å | |
| O8 | H19 | sing | 0.97Å | 0.95Å | |
| C9 | H20 | sing | 1.09Å | 1.10Å | |
| C9 | H21 | sing | 1.09Å | 1.10Å | |
| C9 | H22 | sing | 1.09Å | 1.10Å | |
| N15 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C20 | C19 | 109.9° | 109.3° |
| C20 | C21 | C16 | 109.4° | 109.1° |
| C21 | C20 | H8 | 109.4° | 109.5° |
| C21 | C20 | H9 | 109.3° | 109.5° |
| C20 | C21 | H10 | 109.5° | 109.5° |
| C20 | C21 | H11 | 109.5° | 109.5° |
| C20 | C19 | N18 | 109.5° | 109.5° |
| C20 | C19 | H6 | 109.5° | 109.5° |
| C20 | C19 | H7 | 109.5° | 109.4° |
| C19 | C20 | H8 | 109.3° | 109.5° |
| C19 | C20 | H9 | 109.4° | 109.6° |
| C21 | C16 | C17 | 108.4° | 109.3° |
| C21 | C16 | N15 | 109.6° | 109.5° |
| C21 | C16 | H3 | 109.1° | 109.6° |
| C16 | C21 | H10 | 109.5° | 109.5° |
| C16 | C21 | H11 | 109.5° | 109.6° |
| C19 | N18 | C22 | 115.3° | 111.0° |
| C19 | N18 | C17 | 109.9° | 111.2° |
| N18 | C19 | H6 | 109.5° | 109.5° |
| N18 | C19 | H7 | 109.4° | 109.5° |
| C22 | N18 | C17 | 111.9° | 111.0° |
| N18 | C22 | C23 | 111.2° | 109.5° |
| N18 | C22 | H12 | 109.1° | 109.5° |
| N18 | C22 | H13 | 109.0° | 109.5° |
| N18 | C17 | C16 | 110.6° | 109.5° |
| N18 | C17 | H4 | 109.2° | 109.4° |
| N18 | C17 | H5 | 109.2° | 109.5° |
| C17 | C16 | N15 | 110.3° | 109.5° |
| C17 | C16 | H3 | 109.1° | 109.5° |
| C16 | C17 | H4 | 109.2° | 109.5° |
| C16 | C17 | H5 | 109.2° | 109.5° |
| C16 | N15 | C12 | 122.6° | 120.0° |
| N15 | C16 | H3 | 110.3° | 109.5° |
| C16 | N15 | H23 | 106.1° | 120.0° |
| C23 | C22 | H12 | 109.0° | 109.5° |
| C23 | C22 | H13 | 109.1° | 109.4° |
| C22 | C23 | H14 | 109.5° | 109.4° |
| C22 | C23 | H15 | 109.5° | 109.5° |
| C22 | C23 | H16 | 109.5° | 109.5° |
| N15 | C12 | N11 | 115.9° | 120.0° |
| N15 | C12 | C13 | 126.1° | 120.1° |
| C12 | N15 | H23 | 106.1° | 120.0° |
| C9 | C3 | C4 | 119.6° | 120.0° |
| C9 | C3 | C2 | 121.5° | 120.0° |
| C3 | C9 | H20 | 109.5° | 109.5° |
| C3 | C9 | H21 | 109.5° | 109.5° |
| C3 | C9 | H22 | 109.5° | 109.5° |
| C12 | N11 | N10 | 122.4° | 122.2° |
| N11 | C12 | C13 | 118.0° | 119.9° |
| N11 | N10 | C1 | 121.9° | 122.1° |
| C12 | C13 | C14 | 119.8° | 118.0° |
| C12 | C13 | H1 | 120.1° | 121.0° |
| N10 | C1 | C14 | 119.3° | 119.8° |
| N10 | C1 | C2 | 116.4° | 120.1° |
| C13 | C14 | C1 | 118.5° | 118.0° |
| C14 | C13 | H1 | 120.1° | 121.0° |
| C13 | C14 | H2 | 120.7° | 121.0° |
| C4 | C3 | C2 | 118.9° | 119.9° |
| C3 | C4 | C5 | 120.5° | 120.2° |
| C3 | C4 | H17 | 119.7° | 119.9° |
| C3 | C2 | C1 | 120.7° | 120.1° |
| C3 | C2 | C7 | 120.8° | 119.7° |
| C14 | C1 | C2 | 124.3° | 120.1° |
| C1 | C14 | H2 | 120.7° | 121.0° |
| C1 | C2 | C7 | 118.5° | 120.2° |
| C4 | C5 | C6 | 120.0° | 120.3° |
| C4 | C5 | C24 | 119.1° | 119.8° |
| C5 | C4 | H17 | 119.7° | 119.9° |
| C2 | C7 | C6 | 119.9° | 119.8° |
| C2 | C7 | O8 | 119.1° | 120.1° |
| C6 | C5 | C24 | 120.9° | 119.8° |
| C5 | C6 | C7 | 119.8° | 120.1° |
| C5 | C6 | H18 | 120.1° | 119.9° |
| C5 | C24 | F27 | 110.4° | 109.4° |
| C5 | C24 | F26 | 108.2° | 109.5° |
| C5 | C24 | F25 | 111.6° | 109.5° |
| C6 | C7 | O8 | 121.0° | 120.1° |
| C7 | C6 | H18 | 120.1° | 120.0° |
| C7 | O8 | H19 | 109.5° | 113.9° |
| F27 | C24 | F26 | 108.7° | 109.4° |
| F27 | C24 | F25 | 109.4° | 109.5° |
| F26 | C24 | F25 | 108.4° | 109.5° |
| H4 | C17 | H5 | 109.5° | 109.4° |
| H6 | C19 | H7 | 109.5° | 109.5° |
| H8 | C20 | H9 | 109.5° | 109.6° |
| H10 | C21 | H11 | 109.4° | 109.6° |
| H12 | C22 | H13 | 109.5° | 109.5° |
| H14 | C23 | H15 | 109.5° | 109.4° |
| H14 | C23 | H16 | 109.5° | 109.4° |
| H15 | C23 | H16 | 109.4° | 109.5° |
| H20 | C9 | H21 | 109.5° | 109.5° |
| H20 | C9 | H22 | 109.4° | 109.5° |
| H21 | C9 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C20 | C19 | H8 | 120.1° | 119.9° |
| C21 | C20 | C19 | H9 | 120.1° | 119.9° |
| C20 | C21 | C16 | H10 | 120.0° | 119.9° |
| C20 | C21 | C16 | H11 | 120.0° | 119.9° |
| C21 | C20 | C19 | N18 | 59.1° | 59.2° |
| C20 | C21 | C16 | C17 | 56.5° | 57.7° |
| C20 | C21 | C16 | N15 | 177.0° | 177.6° |
| C20 | C21 | C16 | H3 | 62.2° | 62.3° |
| C21 | C20 | C19 | H6 | 60.9° | 60.9° |
| C21 | C20 | C19 | H7 | 179.1° | 179.2° |
| C21 | C20 | H8 | H9 | 119.8° | 120.0° |
| C20 | C21 | H10 | H11 | 120.0° | 120.1° |
| C19 | C20 | C21 | C16 | 56.9° | 57.6° |
| C20 | C19 | N18 | H6 | 120.0° | 120.0° |
| C20 | C19 | N18 | H7 | 120.0° | 120.0° |
| C20 | C19 | N18 | C22 | 170.5° | 174.2° |
| C20 | C19 | N18 | C17 | 61.9° | 61.7° |
| C20 | C19 | H6 | H7 | 120.0° | 119.9° |
| C19 | C20 | H8 | H9 | 119.8° | 120.2° |
| C19 | C20 | C21 | H10 | 176.9° | 62.3° |
| C19 | C20 | C21 | H11 | 63.1° | 177.6° |
| C21 | C16 | C17 | N18 | 59.9° | 59.2° |
| C21 | C16 | C17 | N15 | 120.0° | 119.9° |
| C21 | C16 | C17 | H3 | 118.7° | 120.0° |
| C21 | C16 | N15 | H3 | 120.2° | 120.1° |
| C21 | C16 | N15 | C12 | 160.5° | 85.2° |
| C21 | C16 | C17 | H4 | 60.3° | 179.2° |
| C21 | C16 | C17 | H5 | 179.9° | 60.8° |
| C16 | C21 | C20 | H8 | 177.0° | 62.3° |
| C16 | C21 | C20 | H9 | 63.2° | 177.6° |
| C16 | C21 | H10 | H11 | 120.0° | 120.3° |
| C21 | C16 | N15 | H23 | 38.7° | 94.8° |
| C19 | N18 | C22 | C17 | 126.6° | 124.2° |
| C19 | N18 | C17 | C16 | 63.1° | 61.7° |
| C19 | N18 | C22 | C23 | 58.5° | 66.1° |
| C19 | N18 | C17 | H4 | 57.1° | 178.2° |
| C19 | N18 | C17 | H5 | 176.8° | 58.3° |
| N18 | C19 | H6 | H7 | 119.9° | 120.0° |
| N18 | C19 | C20 | H8 | 179.2° | 60.7° |
| N18 | C19 | C20 | H9 | 60.9° | 179.1° |
| C19 | N18 | C22 | H12 | 61.7° | 53.9° |
| C19 | N18 | C22 | H13 | 178.8° | 174.0° |
| C22 | N18 | C17 | C16 | 167.5° | 174.2° |
| N18 | C22 | C23 | H12 | 120.3° | 120.0° |
| N18 | C22 | C23 | H13 | 120.3° | 120.0° |
| C22 | N18 | C17 | H4 | 72.4° | 54.1° |
| C22 | N18 | C17 | H5 | 47.3° | 65.8° |
| C22 | N18 | C19 | H6 | 69.5° | 65.8° |
| C22 | N18 | C19 | H7 | 50.5° | 54.2° |
| N18 | C22 | H12 | H13 | 119.2° | 120.0° |
| N18 | C22 | C23 | H14 | 180.0° | 60.0° |
| N18 | C22 | C23 | H15 | 60.0° | 60.0° |
| N18 | C22 | C23 | H16 | 60.0° | 180.0° |
| N18 | C17 | C16 | H4 | 120.2° | 120.0° |
| N18 | C17 | C16 | H5 | 120.2° | 120.0° |
| N18 | C17 | C16 | N15 | 179.9° | 179.1° |
| C17 | N18 | C22 | C23 | 68.1° | 169.7° |
| N18 | C17 | C16 | H3 | 58.8° | 60.8° |
| N18 | C17 | H4 | H5 | 119.5° | 119.9° |
| C17 | N18 | C19 | H6 | 58.1° | 58.3° |
| C17 | N18 | C19 | H7 | 178.1° | 178.3° |
| C17 | N18 | C22 | H12 | 171.7° | 70.3° |
| C17 | N18 | C22 | H13 | 52.2° | 49.8° |
| C17 | C16 | N15 | H3 | 120.6° | 120.0° |
| C17 | C16 | N15 | C12 | 80.2° | 155.0° |
| C16 | C17 | H4 | H5 | 119.5° | 120.0° |
| C17 | C16 | C21 | H10 | 176.5° | 62.2° |
| C17 | C16 | C21 | H11 | 63.5° | 177.5° |
| C17 | C16 | N15 | H23 | 158.0° | 25.0° |
| C16 | N15 | C12 | H23 | 121.8° | 180.0° |
| C16 | N15 | C12 | N11 | 6.5° | 179.4° |
| C16 | N15 | C12 | C13 | 173.1° | 0.0° |
| N15 | C16 | C17 | H4 | 59.7° | 60.9° |
| N15 | C16 | C17 | H5 | 59.9° | 59.1° |
| N15 | C16 | C21 | H10 | 63.0° | 57.7° |
| N15 | C16 | C21 | H11 | 57.0° | 62.5° |
| C23 | C22 | H12 | H13 | 119.2° | 120.0° |
| C22 | C23 | H14 | H15 | 120.0° | 120.0° |
| C22 | C23 | H14 | H16 | 120.0° | 120.0° |
| C22 | C23 | H15 | H16 | 120.0° | 120.1° |
| N15 | C12 | N11 | C13 | 179.7° | 179.5° |
| N15 | C12 | N11 | N10 | 180.0° | 179.7° |
| N15 | C12 | C13 | C14 | 179.9° | 180.0° |
| N15 | C12 | C13 | H1 | 0.1° | 0.5° |
| C12 | N15 | C16 | H3 | 40.4° | 35.0° |
| C9 | C3 | C4 | C2 | 179.5° | 180.0° |
| C9 | C3 | C2 | C1 | 1.3° | 0.0° |
| C9 | C3 | C4 | C5 | 179.9° | 180.0° |
| C9 | C3 | C2 | C7 | 179.6° | 179.8° |
| C9 | C3 | C4 | H17 | 0.1° | 0.0° |
| C3 | C9 | H20 | H21 | 120.0° | 120.0° |
| C3 | C9 | H20 | H22 | 120.0° | 120.0° |
| C3 | C9 | H21 | H22 | 120.0° | 120.0° |
| C12 | N11 | N10 | C1 | 0.4° | 0.1° |
| N11 | C12 | C13 | C14 | 0.2° | 0.5° |
| N11 | C12 | C13 | H1 | 179.8° | 180.0° |
| N11 | C12 | N15 | H23 | 128.3° | 0.5° |
| N10 | N11 | C12 | C13 | 0.4° | 0.2° |
| N11 | N10 | C1 | C14 | 0.3° | 0.1° |
| N11 | N10 | C1 | C2 | 179.8° | 179.7° |
| C12 | C13 | C14 | H1 | 180.0° | 179.5° |
| C12 | C13 | C14 | C1 | 0.1° | 0.4° |
| C12 | C13 | C14 | H2 | 179.9° | 179.4° |
| C13 | C12 | N15 | H23 | 51.3° | 180.0° |
| N10 | C1 | C14 | C13 | 0.2° | 0.2° |
| N10 | C1 | C2 | C3 | 84.6° | 48.7° |
| N10 | C1 | C14 | C2 | 179.9° | 179.8° |
| N10 | C1 | C2 | C7 | 93.7° | 131.6° |
| N10 | C1 | C14 | H2 | 179.8° | 179.7° |
| C13 | C14 | C1 | H2 | 180.0° | 179.9° |
| C13 | C14 | C1 | C2 | 179.9° | 180.0° |
| C4 | C3 | C2 | C1 | 179.2° | 180.0° |
| C3 | C4 | C5 | H17 | 180.0° | 180.0° |
| C4 | C3 | C2 | C7 | 0.9° | 0.3° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C3 | C4 | C5 | C24 | 179.6° | 180.0° |
| C4 | C3 | C9 | H20 | 90.2° | 95.4° |
| C4 | C3 | C9 | H21 | 149.8° | 144.6° |
| C4 | C3 | C9 | H22 | 29.8° | 24.6° |
| C3 | C2 | C1 | C14 | 95.5° | 131.1° |
| C3 | C2 | C1 | C7 | 178.3° | 179.7° |
| C2 | C3 | C4 | C5 | 0.4° | 0.0° |
| C3 | C2 | C7 | C6 | 0.8° | 0.5° |
| C3 | C2 | C7 | O8 | 179.3° | 179.7° |
| C2 | C3 | C4 | H17 | 179.6° | 180.0° |
| C2 | C3 | C9 | H20 | 90.3° | 84.6° |
| C2 | C3 | C9 | H21 | 29.7° | 35.4° |
| C2 | C3 | C9 | H22 | 149.7° | 155.4° |
| C14 | C1 | C2 | C7 | 86.1° | 48.6° |
| C1 | C14 | C13 | H1 | 179.9° | 180.0° |
| C1 | C2 | C7 | C6 | 179.1° | 179.7° |
| C1 | C2 | C7 | O8 | 1.0° | 0.0° |
| C2 | C1 | C14 | H2 | 0.0° | 0.1° |
| C4 | C5 | C6 | C24 | 179.4° | 180.0° |
| C4 | C5 | C6 | C7 | 0.3° | 0.3° |
| C4 | C5 | C24 | F27 | 30.7° | 30.1° |
| C4 | C5 | C24 | F26 | 88.2° | 150.0° |
| C4 | C5 | C24 | F25 | 152.6° | 90.0° |
| C4 | C5 | C6 | H18 | 179.8° | 179.9° |
| C2 | C7 | C6 | C5 | 0.2° | 0.6° |
| C2 | C7 | C6 | O8 | 179.9° | 179.7° |
| C2 | C7 | C6 | H18 | 179.8° | 179.7° |
| C2 | C7 | O8 | H19 | 180.0° | 90.0° |
| C5 | C6 | C7 | H18 | 180.0° | 179.8° |
| C5 | C6 | C7 | O8 | 179.9° | 179.7° |
| C6 | C5 | C24 | F27 | 149.9° | 150.0° |
| C6 | C5 | C24 | F26 | 91.2° | 30.1° |
| C6 | C5 | C24 | F25 | 28.0° | 90.0° |
| C6 | C5 | C4 | H17 | 179.8° | 180.0° |
| C24 | C5 | C6 | C7 | 179.6° | 179.7° |
| C5 | C24 | F27 | F26 | 118.5° | 120.0° |
| C5 | C24 | F27 | F25 | 123.2° | 120.1° |
| C5 | C24 | F26 | F25 | 121.2° | 120.1° |
| C24 | C5 | C4 | H17 | 0.4° | 0.0° |
| C24 | C5 | C6 | H18 | 0.4° | 0.1° |
| C6 | C7 | O8 | H19 | 0.1° | 89.7° |
| O8 | C7 | C6 | H18 | 0.1° | 0.1° |
| F27 | C24 | F26 | F25 | 118.9° | 120.0° |
| H1 | C13 | C14 | H2 | 0.1° | 0.1° |
| H3 | C16 | C17 | H4 | 179.0° | 59.2° |
| H3 | C16 | C17 | H5 | 61.3° | 179.2° |
| H3 | C16 | C21 | H10 | 57.8° | 177.8° |
| H3 | C16 | C21 | H11 | 177.8° | 57.6° |
| H3 | C16 | N15 | H23 | 81.4° | 145.1° |
| H6 | C19 | C20 | H8 | 59.2° | 179.2° |
| H6 | C19 | C20 | H9 | 179.0° | 59.0° |
| H7 | C19 | C20 | H8 | 60.8° | 59.3° |
| H7 | C19 | C20 | H9 | 59.1° | 60.9° |
| H8 | C20 | C21 | H10 | 63.0° | 177.8° |
| H8 | C20 | C21 | H11 | 57.0° | 57.7° |
| H9 | C20 | C21 | H10 | 56.8° | 57.7° |
| H9 | C20 | C21 | H11 | 176.8° | 62.4° |
| H12 | C22 | C23 | H14 | 59.7° | 60.0° |
| H12 | C22 | C23 | H15 | 179.7° | 180.0° |
| H12 | C22 | C23 | H16 | 60.3° | 60.0° |
| H13 | C22 | C23 | H14 | 59.8° | 180.0° |
| H13 | C22 | C23 | H15 | 60.3° | 60.0° |
| H13 | C22 | C23 | H16 | 179.8° | 60.1° |
| H14 | C23 | H15 | H16 | 120.0° | 120.0° |
| H20 | C9 | H21 | H22 | 120.0° | 120.0° |
