PIX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O9 | C8 | doub | 1.22Å | 1.23Å | |
| C8 | N3 | sing | 1.35Å | 1.33Å | |
| C8 | OXT | sing | 1.35Å | 1.31Å | |
| N3 | C2 | sing | 1.47Å | 1.47Å | |
| N3 | C4 | sing | 1.47Å | 1.46Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C1 | C6 | sing | 1.53Å | 1.51Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C7 | C12 | sing | 1.51Å | 1.50Å | |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | O18 | sing | 1.36Å | 1.34Å | |
| O18 | C19 | sing | 1.36Å | 1.36Å | |
| C19 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | N24 | doub | 1.32Å | 1.36Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| N24 | C23 | sing | 1.32Å | 1.34Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | C25 | sing | 1.51Å | 1.50Å | |
| C25 | F28 | sing | 1.40Å | 1.32Å | |
| C25 | F26 | sing | 1.40Å | 1.32Å | |
| C25 | F27 | sing | 1.40Å | 1.33Å | |
| OXT | HOT | sing | 0.97Å | 0.95Å | |
| C2 | H21C | sing | 1.09Å | 1.10Å | |
| C2 | H22C | sing | 1.09Å | 1.10Å | |
| C4 | H41C | sing | 1.09Å | 1.10Å | |
| C4 | H42C | sing | 1.09Å | 1.10Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H51C | sing | 1.09Å | 1.10Å | |
| C5 | H52C | sing | 1.09Å | 1.10Å | |
| C7 | H71C | sing | 1.09Å | 1.10Å | |
| C7 | H72C | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O9 | C8 | N3 | 123.6° | 120.0° |
| O9 | C8 | OXT | 108.8° | 120.0° |
| N3 | C8 | OXT | 127.6° | 120.0° |
| C8 | N3 | C2 | 119.4° | 120.7° |
| C8 | N3 | C4 | 120.3° | 120.7° |
| C8 | OXT | HOT | 109.5° | 117.0° |
| C2 | N3 | C4 | 120.3° | 118.7° |
| N3 | C2 | C1 | 109.0° | 108.8° |
| N3 | C2 | H21C | 109.6° | 109.6° |
| N3 | C2 | H22C | 109.6° | 109.6° |
| N3 | C4 | C5 | 110.9° | 108.8° |
| N3 | C4 | H41C | 109.1° | 109.6° |
| N3 | C4 | H42C | 109.1° | 109.6° |
| C2 | C1 | C6 | 113.7° | 109.3° |
| C1 | C2 | H21C | 109.6° | 109.7° |
| C1 | C2 | H22C | 109.6° | 109.6° |
| C2 | C1 | H11C | 108.4° | 109.5° |
| C2 | C1 | H12C | 108.4° | 109.5° |
| C1 | C6 | C5 | 106.7° | 109.4° |
| C1 | C6 | C7 | 107.5° | 109.4° |
| C6 | C1 | H11C | 108.4° | 109.5° |
| C6 | C1 | H12C | 108.4° | 109.5° |
| C1 | C6 | H6 | 110.5° | 109.4° |
| C4 | C5 | C6 | 113.0° | 109.4° |
| C5 | C4 | H41C | 109.1° | 109.6° |
| C5 | C4 | H42C | 109.1° | 109.6° |
| C4 | C5 | H51C | 108.6° | 109.5° |
| C4 | C5 | H52C | 108.6° | 109.5° |
| C5 | C6 | C7 | 111.2° | 109.3° |
| C5 | C6 | H6 | 110.5° | 109.7° |
| C6 | C5 | H51C | 108.6° | 109.5° |
| C6 | C5 | H52C | 108.6° | 109.4° |
| C6 | C7 | C12 | 112.2° | 109.4° |
| C7 | C6 | H6 | 110.4° | 109.5° |
| C6 | C7 | H71C | 108.8° | 109.4° |
| C6 | C7 | H72C | 108.8° | 109.5° |
| C7 | C12 | C13 | 119.8° | 120.0° |
| C7 | C12 | C17 | 120.6° | 120.0° |
| C12 | C7 | H71C | 108.8° | 109.5° |
| C12 | C7 | H72C | 108.8° | 109.5° |
| C13 | C12 | C17 | 119.6° | 120.0° |
| C12 | C13 | C14 | 120.8° | 120.1° |
| C12 | C13 | H13 | 119.5° | 119.9° |
| C12 | C17 | C16 | 119.2° | 120.0° |
| C12 | C17 | H17 | 120.4° | 120.0° |
| C13 | C14 | C15 | 119.6° | 120.0° |
| C14 | C13 | H13 | 119.6° | 119.9° |
| C13 | C14 | H14 | 120.2° | 120.0° |
| C14 | C15 | C16 | 119.0° | 120.0° |
| C15 | C14 | H14 | 120.2° | 120.0° |
| C14 | C15 | H15 | 120.5° | 120.0° |
| C15 | C16 | C17 | 121.6° | 119.9° |
| C15 | C16 | O18 | 119.4° | 120.0° |
| C16 | C15 | H15 | 120.5° | 120.1° |
| C17 | C16 | O18 | 118.9° | 120.1° |
| C16 | C17 | H17 | 120.4° | 120.0° |
| C16 | O18 | C19 | 117.9° | 118.0° |
| O18 | C19 | C20 | 121.5° | 119.7° |
| O18 | C19 | N24 | 117.9° | 119.7° |
| C20 | C19 | N24 | 120.6° | 120.6° |
| C19 | C20 | C21 | 119.4° | 119.1° |
| C19 | C20 | H20 | 120.3° | 120.5° |
| C19 | N24 | C23 | 120.6° | 121.7° |
| C20 | C21 | C24 | 119.4° | 118.5° |
| C21 | C20 | H20 | 120.3° | 120.4° |
| C20 | C21 | H21 | 120.3° | 120.8° |
| C21 | C24 | C23 | 119.1° | 119.3° |
| C21 | C24 | C25 | 120.6° | 120.4° |
| C24 | C21 | H21 | 120.3° | 120.8° |
| N24 | C23 | C24 | 120.9° | 120.8° |
| N24 | C23 | H23 | 119.6° | 119.6° |
| C23 | C24 | C25 | 120.3° | 120.3° |
| C24 | C23 | H23 | 119.6° | 119.6° |
| C24 | C25 | F28 | 111.2° | 109.4° |
| C24 | C25 | F26 | 111.0° | 109.5° |
| C24 | C25 | F27 | 107.1° | 109.4° |
| F28 | C25 | F26 | 106.7° | 109.5° |
| F28 | C25 | F27 | 109.5° | 109.5° |
| F26 | C25 | F27 | 111.4° | 109.5° |
| H21C | C2 | H22C | 109.5° | 109.7° |
| H41C | C4 | H42C | 109.5° | 109.7° |
| H11C | C1 | H12C | 109.5° | 109.5° |
| H51C | C5 | H52C | 109.5° | 109.5° |
| H71C | C7 | H72C | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O9 | C8 | N3 | OXT | 179.4° | 179.7° |
| O9 | C8 | N3 | C2 | 179.9° | 0.0° |
| O9 | C8 | N3 | C4 | 1.8° | 179.7° |
| O9 | C8 | OXT | HOT | 0.0° | 0.0° |
| C8 | N3 | C2 | C4 | 178.2° | 179.7° |
| C8 | N3 | C2 | C1 | 136.9° | 126.4° |
| C8 | N3 | C4 | C5 | 137.0° | 126.4° |
| N3 | C8 | OXT | HOT | 179.4° | 179.7° |
| C8 | N3 | C2 | H21C | 103.1° | 113.8° |
| C8 | N3 | C2 | H22C | 17.0° | 6.6° |
| C8 | N3 | C4 | H41C | 16.8° | 6.6° |
| C8 | N3 | C4 | H42C | 102.8° | 113.8° |
| OXT | C8 | N3 | C2 | 0.7° | 179.7° |
| OXT | C8 | N3 | C4 | 177.5° | 0.0° |
| N3 | C2 | C1 | H21C | 119.9° | 119.8° |
| N3 | C2 | C1 | H22C | 119.9° | 119.8° |
| N3 | C2 | C1 | C6 | 52.1° | 54.7° |
| C2 | N3 | C4 | C5 | 44.8° | 53.3° |
| N3 | C2 | H21C | H22C | 120.2° | 120.3° |
| C2 | N3 | C4 | H41C | 165.0° | 173.1° |
| C2 | N3 | C4 | H42C | 75.4° | 66.5° |
| N3 | C2 | C1 | H11C | 172.7° | 174.6° |
| N3 | C2 | C1 | H12C | 68.5° | 65.3° |
| C4 | N3 | C2 | C1 | 44.9° | 53.3° |
| N3 | C4 | C5 | H41C | 120.2° | 119.8° |
| N3 | C4 | C5 | H42C | 120.2° | 119.8° |
| N3 | C4 | C5 | C6 | 50.7° | 54.8° |
| C4 | N3 | C2 | H21C | 75.1° | 66.5° |
| C4 | N3 | C2 | H22C | 164.8° | 173.1° |
| N3 | C4 | H41C | H42C | 119.4° | 120.4° |
| N3 | C4 | C5 | H51C | 69.8° | 65.3° |
| N3 | C4 | C5 | H52C | 171.2° | 174.6° |
| C2 | C1 | C6 | H11C | 120.6° | 119.9° |
| C2 | C1 | C6 | H12C | 120.6° | 120.0° |
| C2 | C1 | C6 | C5 | 59.7° | 61.6° |
| C2 | C1 | C6 | C7 | 179.1° | 178.6° |
| C1 | C2 | H21C | H22C | 120.2° | 120.3° |
| C2 | C1 | H11C | H12C | 118.1° | 120.1° |
| C2 | C1 | C6 | H6 | 60.4° | 58.6° |
| C1 | C6 | C5 | C4 | 58.4° | 61.7° |
| C1 | C6 | C5 | C7 | 116.9° | 119.8° |
| C1 | C6 | C5 | H6 | 120.1° | 120.1° |
| C1 | C6 | C7 | H6 | 120.6° | 120.0° |
| C1 | C6 | C7 | C12 | 170.5° | 175.0° |
| C6 | C1 | C2 | H21C | 67.9° | 65.1° |
| C6 | C1 | C2 | H22C | 172.0° | 174.4° |
| C6 | C1 | H11C | H12C | 118.1° | 120.1° |
| C1 | C6 | C5 | H51C | 62.2° | 58.4° |
| C1 | C6 | C5 | H52C | 178.9° | 178.4° |
| C1 | C6 | C7 | H71C | 50.1° | 55.1° |
| C1 | C6 | C7 | H72C | 69.1° | 64.9° |
| C4 | C5 | C6 | H51C | 120.5° | 120.0° |
| C4 | C5 | C6 | H52C | 120.5° | 119.9° |
| C4 | C5 | C6 | C7 | 175.3° | 178.5° |
| C5 | C4 | H41C | H42C | 119.4° | 120.3° |
| C4 | C5 | C6 | H6 | 61.7° | 58.4° |
| C4 | C5 | H51C | H52C | 118.4° | 120.1° |
| C5 | C6 | C7 | H6 | 123.0° | 120.3° |
| C5 | C6 | C7 | C12 | 73.1° | 65.2° |
| C6 | C5 | C4 | H41C | 170.9° | 174.5° |
| C6 | C5 | C4 | H42C | 69.5° | 65.0° |
| C5 | C6 | C1 | H11C | 179.7° | 178.4° |
| C5 | C6 | C1 | H12C | 60.9° | 58.3° |
| C6 | C5 | H51C | H52C | 118.4° | 120.0° |
| C5 | C6 | C7 | H71C | 166.5° | 174.8° |
| C5 | C6 | C7 | H72C | 47.3° | 54.8° |
| C6 | C7 | C12 | H71C | 120.4° | 119.9° |
| C6 | C7 | C12 | H72C | 120.4° | 120.0° |
| C6 | C7 | C12 | C13 | 93.7° | 90.0° |
| C6 | C7 | C12 | C17 | 87.0° | 90.4° |
| C7 | C6 | C1 | H11C | 60.3° | 58.7° |
| C7 | C6 | C1 | H12C | 58.5° | 61.4° |
| C7 | C6 | C5 | H51C | 54.8° | 61.4° |
| C7 | C6 | C5 | H52C | 64.2° | 58.6° |
| C6 | C7 | H71C | H72C | 118.8° | 120.0° |
| C7 | C12 | C13 | C17 | 179.2° | 179.6° |
| C7 | C12 | C13 | C14 | 179.7° | 180.0° |
| C7 | C12 | C17 | C16 | 179.6° | 179.7° |
| C12 | C7 | C6 | H6 | 49.9° | 55.0° |
| C12 | C7 | H71C | H72C | 118.8° | 120.1° |
| C7 | C12 | C13 | H13 | 0.3° | 0.1° |
| C7 | C12 | C17 | H17 | 0.4° | 0.1° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.0° | 0.1° |
| C13 | C12 | C17 | C16 | 1.2° | 0.7° |
| C13 | C12 | C7 | H71C | 26.7° | 29.9° |
| C13 | C12 | C7 | H72C | 145.8° | 150.0° |
| C13 | C12 | C17 | H17 | 178.8° | 179.7° |
| C12 | C13 | C14 | H14 | 180.0° | 180.0° |
| C17 | C12 | C13 | C14 | 0.5° | 0.4° |
| C12 | C17 | C16 | C15 | 1.5° | 0.6° |
| C12 | C17 | C16 | H17 | 180.0° | 179.6° |
| C12 | C17 | C16 | O18 | 179.5° | 179.6° |
| C17 | C12 | C7 | H71C | 152.6° | 149.8° |
| C17 | C12 | C7 | H72C | 33.4° | 29.7° |
| C17 | C12 | C13 | H13 | 179.6° | 179.7° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.3° | 0.0° |
| C13 | C14 | C15 | H15 | 179.7° | 180.0° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 1.1° | 0.3° |
| C14 | C15 | C16 | O18 | 179.0° | 179.9° |
| C15 | C14 | C13 | H13 | 180.0° | 180.0° |
| C15 | C16 | C17 | O18 | 178.0° | 179.8° |
| C15 | C16 | O18 | C19 | 90.6° | 70.1° |
| C15 | C16 | C17 | H17 | 178.5° | 179.8° |
| C16 | C15 | C14 | H14 | 179.7° | 180.0° |
| C17 | C16 | O18 | C19 | 87.4° | 109.7° |
| C17 | C16 | C15 | H15 | 178.9° | 179.8° |
| C16 | O18 | C19 | C20 | 7.0° | 174.2° |
| C16 | O18 | C19 | N24 | 172.8° | 5.5° |
| O18 | C16 | C17 | H17 | 0.5° | 0.0° |
| O18 | C16 | C15 | H15 | 1.0° | 0.0° |
| O18 | C19 | C20 | N24 | 179.7° | 179.7° |
| O18 | C19 | C20 | C21 | 179.9° | 180.0° |
| O18 | C19 | N24 | C23 | 179.9° | 180.0° |
| O18 | C19 | C20 | H20 | 0.1° | 0.1° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C24 | 0.5° | 0.0° |
| C20 | C19 | N24 | C23 | 0.4° | 0.3° |
| C19 | C20 | C21 | H21 | 179.5° | 180.0° |
| N24 | C19 | C20 | C21 | 0.2° | 0.3° |
| C19 | N24 | C23 | C24 | 0.0° | 0.0° |
| N24 | C19 | C20 | H20 | 179.8° | 179.7° |
| C19 | N24 | C23 | H23 | 180.0° | 180.0° |
| C20 | C21 | C24 | H21 | 180.0° | 180.0° |
| C20 | C21 | C24 | C23 | 0.8° | 0.3° |
| C20 | C21 | C24 | C25 | 179.8° | 180.0° |
| C21 | C24 | C23 | N24 | 0.6° | 0.3° |
| C21 | C24 | C23 | C25 | 179.0° | 179.7° |
| C21 | C24 | C25 | F28 | 150.3° | 90.0° |
| C21 | C24 | C25 | F26 | 31.8° | 150.0° |
| C21 | C24 | C25 | F27 | 90.1° | 30.0° |
| C24 | C21 | C20 | H20 | 179.6° | 180.0° |
| C21 | C24 | C23 | H23 | 179.4° | 179.7° |
| N24 | C23 | C24 | H23 | 180.0° | 180.0° |
| N24 | C23 | C24 | C25 | 179.6° | 180.0° |
| C23 | C24 | C25 | F28 | 30.8° | 89.7° |
| C23 | C24 | C25 | F26 | 149.3° | 30.3° |
| C23 | C24 | C25 | F27 | 88.9° | 150.3° |
| C23 | C24 | C21 | H21 | 179.2° | 179.7° |
| C24 | C25 | F28 | F26 | 121.1° | 120.0° |
| C24 | C25 | F28 | F27 | 118.2° | 119.9° |
| C24 | C25 | F26 | F27 | 119.3° | 120.0° |
| C25 | C24 | C21 | H21 | 0.2° | 0.0° |
| C25 | C24 | C23 | H23 | 0.4° | 0.0° |
| F28 | C25 | F26 | F27 | 119.5° | 120.1° |
| H21C | C2 | C1 | H11C | 52.7° | 54.8° |
| H21C | C2 | C1 | H12C | 171.5° | 174.9° |
| H22C | C2 | C1 | H11C | 67.4° | 65.6° |
| H22C | C2 | C1 | H12C | 51.4° | 54.5° |
| H41C | C4 | C5 | H51C | 50.4° | 54.5° |
| H41C | C4 | C5 | H52C | 68.5° | 65.6° |
| H42C | C4 | C5 | H51C | 170.0° | 174.9° |
| H42C | C4 | C5 | H52C | 51.1° | 54.8° |
| H11C | C1 | C6 | H6 | 60.2° | 61.3° |
| H12C | C1 | C6 | H6 | 179.0° | 178.6° |
| H6 | C6 | C5 | H51C | 177.7° | 178.4° |
| H6 | C6 | C5 | H52C | 58.8° | 61.5° |
| H6 | C6 | C7 | H71C | 70.5° | 64.9° |
| H6 | C6 | C7 | H72C | 170.4° | 175.1° |
| H13 | C13 | C14 | H14 | 0.0° | 0.1° |
| H14 | C14 | C15 | H15 | 0.3° | 0.1° |
| H20 | C20 | C21 | H21 | 0.4° | 0.0° |
