03U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C1 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C2 | sing | 1.40Å | 1.38Å | Aromatic |
| C4 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | F13 | sing | 1.35Å | 1.32Å | |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C2 | sing | 1.48Å | 1.48Å | |
| C7 | C8 | sing | 1.41Å | 1.39Å | Aromatic |
| C8 | C14 | sing | 1.47Å | 1.47Å | |
| C9 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | O16 | doub | 1.22Å | 1.20Å | |
| C14 | O15 | sing | 1.35Å | 1.36Å | |
| O15 | C17 | sing | 1.45Å | 1.44Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C17 | H17B | sing | 1.09Å | 1.10Å | |
| N18 | C12 | sing | 1.40Å | 1.41Å | |
| N18 | HN18 | sing | 0.97Å | 1.00Å | |
| C19 | N18 | sing | 1.35Å | 1.36Å | |
| C19 | C20 | sing | 1.47Å | 1.46Å | |
| C20 | C22 | doub | 1.36Å | 1.35Å | |
| O21 | C19 | doub | 1.22Å | 1.21Å | |
| C22 | C26 | sing | 1.51Å | 1.52Å | |
| C22 | O25 | sing | 1.34Å | 1.34Å | |
| C23 | C20 | sing | 1.43Å | 1.42Å | |
| N24 | C23 | trip | 1.14Å | 1.15Å | |
| C26 | C27 | sing | 1.53Å | 1.54Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| C27 | H27B | sing | 1.09Å | 1.10Å | |
| O25 | H171 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C1 | H1 | 119.2° | 120.0° |
| C3 | C1 | C2 | 121.5° | 119.9° |
| C1 | C3 | H3 | 121.1° | 120.0° |
| C1 | C3 | C5 | 117.8° | 120.0° |
| H1 | C1 | C2 | 119.2° | 120.1° |
| C1 | C2 | C4 | 120.0° | 119.8° |
| C1 | C2 | C7 | 114.4° | 120.1° |
| H3 | C3 | C5 | 121.1° | 120.0° |
| C2 | C4 | C6 | 118.3° | 119.9° |
| C2 | C4 | H4 | 120.8° | 120.1° |
| C4 | C2 | C7 | 124.9° | 120.1° |
| C6 | C4 | H4 | 120.8° | 120.1° |
| C4 | C6 | C5 | 120.7° | 120.1° |
| C4 | C6 | H6 | 119.6° | 119.9° |
| C3 | C5 | F13 | 117.9° | 119.9° |
| C3 | C5 | C6 | 121.5° | 120.3° |
| F13 | C5 | C6 | 120.7° | 119.9° |
| C5 | C6 | H6 | 119.7° | 120.0° |
| C2 | C7 | C8 | 125.0° | 120.1° |
| C2 | C7 | C9 | 115.5° | 120.1° |
| C7 | C8 | C14 | 122.9° | 120.2° |
| C8 | C7 | C9 | 119.2° | 119.7° |
| C7 | C8 | C10 | 119.6° | 119.6° |
| C14 | C8 | C10 | 117.6° | 120.2° |
| C8 | C14 | O16 | 121.6° | 120.0° |
| C8 | C14 | O15 | 118.7° | 120.0° |
| C7 | C9 | H9 | 119.5° | 119.9° |
| C7 | C9 | C11 | 121.0° | 120.1° |
| H9 | C9 | C11 | 119.5° | 119.9° |
| C8 | C10 | H10 | 119.5° | 120.0° |
| C8 | C10 | C12 | 121.1° | 119.9° |
| H10 | C10 | C12 | 119.5° | 120.1° |
| C9 | C11 | C12 | 119.5° | 120.3° |
| C9 | C11 | H11 | 120.2° | 119.8° |
| C12 | C11 | H11 | 120.3° | 119.9° |
| C11 | C12 | C10 | 119.7° | 120.3° |
| C11 | C12 | N18 | 121.0° | 119.8° |
| C10 | C12 | N18 | 119.3° | 119.8° |
| O16 | C14 | O15 | 119.8° | 120.0° |
| C14 | O15 | C17 | 119.8° | 117.0° |
| O15 | C17 | H17 | 109.5° | 109.4° |
| O15 | C17 | H17A | 109.4° | 109.5° |
| O15 | C17 | H17B | 109.4° | 109.5° |
| H17 | C17 | H17A | 109.5° | 109.4° |
| H17 | C17 | H17B | 109.5° | 109.4° |
| H17A | C17 | H17B | 109.5° | 109.5° |
| C12 | N18 | HN18 | 116.1° | 120.1° |
| C12 | N18 | C19 | 127.8° | 120.0° |
| HN18 | N18 | C19 | 116.1° | 119.9° |
| N18 | C19 | C20 | 118.8° | 120.0° |
| N18 | C19 | O21 | 120.3° | 120.0° |
| C19 | C20 | C22 | 122.8° | 119.9° |
| C20 | C19 | O21 | 120.8° | 120.0° |
| C19 | C20 | C23 | 116.4° | 120.0° |
| C20 | C22 | C26 | 122.0° | 119.9° |
| C20 | C22 | O25 | 121.9° | 120.0° |
| C22 | C20 | C23 | 120.8° | 120.0° |
| C26 | C22 | O25 | 116.0° | 120.0° |
| C22 | C26 | C27 | 109.0° | 109.5° |
| C22 | C26 | H26 | 109.6° | 109.5° |
| C22 | C26 | H26A | 109.6° | 109.5° |
| C22 | O25 | H171 | 109.5° | 117.0° |
| C20 | C23 | N24 | 176.4° | 180.0° |
| C27 | C26 | H26 | 109.6° | 109.4° |
| C27 | C26 | H26A | 109.6° | 109.5° |
| C26 | C27 | H27 | 109.5° | 109.4° |
| C26 | C27 | H27A | 109.5° | 109.5° |
| C26 | C27 | H27B | 109.5° | 109.5° |
| H26 | C26 | H26A | 109.3° | 109.4° |
| H27 | C27 | H27A | 109.5° | 109.5° |
| H27 | C27 | H27B | 109.4° | 109.5° |
| H27A | C27 | H27B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C1 | H1 | C2 | 180.0° | 179.8° |
| C1 | C3 | H3 | C5 | 180.0° | 180.0° |
| C3 | C1 | C2 | C4 | 5.6° | 0.1° |
| C1 | C3 | C5 | F13 | 179.9° | 179.9° |
| C1 | C3 | C5 | C6 | 0.2° | 0.5° |
| C3 | C1 | C2 | C7 | 176.9° | 180.0° |
| H1 | C1 | C3 | H3 | 3.0° | 0.0° |
| H1 | C1 | C2 | C4 | 174.4° | 179.8° |
| H1 | C1 | C3 | C5 | 176.9° | 180.0° |
| H1 | C1 | C2 | C7 | 3.1° | 0.2° |
| C2 | C1 | C3 | H3 | 177.0° | 179.8° |
| C1 | C2 | C4 | C7 | 170.3° | 180.0° |
| C1 | C2 | C4 | C6 | 5.0° | 0.0° |
| C1 | C2 | C4 | H4 | 175.0° | 180.0° |
| C2 | C1 | C3 | C5 | 3.1° | 0.2° |
| C1 | C2 | C7 | C8 | 51.1° | 121.7° |
| C1 | C2 | C7 | C9 | 122.3° | 58.0° |
| H3 | C3 | C5 | F13 | 0.1° | 0.0° |
| H3 | C3 | C5 | C6 | 179.8° | 179.5° |
| C2 | C4 | C6 | H4 | 180.0° | 180.0° |
| C2 | C4 | C6 | C5 | 2.3° | 0.3° |
| C2 | C4 | C6 | H6 | 177.8° | 180.0° |
| C4 | C2 | C7 | C8 | 138.2° | 58.4° |
| C4 | C2 | C7 | C9 | 48.5° | 121.9° |
| C4 | C6 | C5 | C3 | 0.2° | 0.5° |
| C4 | C6 | C5 | F13 | 179.7° | 180.0° |
| C4 | C6 | C5 | H6 | 180.0° | 179.7° |
| C6 | C4 | C2 | C7 | 175.3° | 180.0° |
| H4 | C4 | C6 | C5 | 177.8° | 179.7° |
| H4 | C4 | C6 | H6 | 2.2° | 0.0° |
| H4 | C4 | C2 | C7 | 4.7° | 0.0° |
| C3 | C5 | F13 | C6 | 179.9° | 179.4° |
| C3 | C5 | C6 | H6 | 179.8° | 179.7° |
| F13 | C5 | C6 | H6 | 0.3° | 0.3° |
| C2 | C7 | C8 | C9 | 173.2° | 179.7° |
| C2 | C7 | C8 | C14 | 5.1° | 0.0° |
| C2 | C7 | C9 | H9 | 4.7° | 0.0° |
| C2 | C7 | C8 | C10 | 174.9° | 180.0° |
| C2 | C7 | C9 | C11 | 175.3° | 180.0° |
| C7 | C8 | C14 | C10 | 180.0° | 180.0° |
| C8 | C7 | C9 | H9 | 178.5° | 179.7° |
| C7 | C8 | C10 | H10 | 179.0° | 180.0° |
| C8 | C7 | C9 | C11 | 1.5° | 0.2° |
| C7 | C8 | C10 | C12 | 1.0° | 0.0° |
| C7 | C8 | C14 | O16 | 44.8° | 6.6° |
| C7 | C8 | C14 | O15 | 135.6° | 173.5° |
| C14 | C8 | C7 | C9 | 178.3° | 179.8° |
| C14 | C8 | C10 | H10 | 1.0° | 0.0° |
| C14 | C8 | C10 | C12 | 179.0° | 180.0° |
| C8 | C14 | O16 | O15 | 179.6° | 180.0° |
| C8 | C14 | O15 | C17 | 174.2° | 180.0° |
| C7 | C9 | H9 | C11 | 180.0° | 179.9° |
| C9 | C7 | C8 | C10 | 1.7° | 0.3° |
| C7 | C9 | C11 | C12 | 0.6° | 0.1° |
| C7 | C9 | C11 | H11 | 179.4° | 179.9° |
| H9 | C9 | C11 | C12 | 179.4° | 180.0° |
| H9 | C9 | C11 | H11 | 0.6° | 0.0° |
| C8 | C10 | H10 | C12 | 180.0° | 180.0° |
| C8 | C10 | C12 | C11 | 0.1° | 0.3° |
| C10 | C8 | C14 | O16 | 135.2° | 173.5° |
| C10 | C8 | C14 | O15 | 44.5° | 6.5° |
| C8 | C10 | C12 | N18 | 177.9° | 180.0° |
| H10 | C10 | C12 | C11 | 180.0° | 179.7° |
| H10 | C10 | C12 | N18 | 2.1° | 0.0° |
| C9 | C11 | C12 | H11 | 180.0° | 180.0° |
| C9 | C11 | C12 | C10 | 0.2° | 0.3° |
| C9 | C11 | C12 | N18 | 178.1° | 180.0° |
| C11 | C12 | C10 | N18 | 177.9° | 179.7° |
| C11 | C12 | N18 | HN18 | 144.6° | 33.3° |
| C11 | C12 | N18 | C19 | 35.4° | 146.7° |
| H11 | C11 | C12 | C10 | 179.8° | 179.7° |
| H11 | C11 | C12 | N18 | 1.9° | 0.0° |
| C10 | C12 | N18 | HN18 | 33.3° | 146.4° |
| C10 | C12 | N18 | C19 | 146.7° | 33.6° |
| O16 | C14 | O15 | C17 | 6.1° | 0.0° |
| C14 | O15 | C17 | H17 | 180.0° | 180.0° |
| C14 | O15 | C17 | H17A | 60.0° | 60.0° |
| C14 | O15 | C17 | H17B | 60.0° | 60.0° |
| O15 | C17 | H17 | H17A | 120.0° | 120.0° |
| O15 | C17 | H17 | H17B | 120.0° | 120.0° |
| O15 | C17 | H17A | H17B | 120.0° | 120.1° |
| H17 | C17 | H17A | H17B | 120.0° | 120.0° |
| C12 | N18 | HN18 | C19 | 180.0° | 180.0° |
| C12 | N18 | C19 | C20 | 179.8° | 174.7° |
| C12 | N18 | C19 | O21 | 0.1° | 5.2° |
| HN18 | N18 | C19 | C20 | 0.2° | 5.3° |
| HN18 | N18 | C19 | O21 | 179.9° | 174.7° |
| N18 | C19 | C20 | O21 | 179.7° | 180.0° |
| N18 | C19 | C20 | C22 | 1.8° | 180.0° |
| N18 | C19 | C20 | C23 | 177.7° | 0.0° |
| C19 | C20 | C22 | C23 | 179.5° | 180.0° |
| C19 | C20 | C22 | C26 | 179.7° | 180.0° |
| C19 | C20 | C22 | O25 | 0.4° | 0.0° |
| C19 | C20 | C23 | N24 | 152.2° | 71.8° |
| C22 | C20 | C19 | O21 | 177.9° | 0.0° |
| C20 | C22 | C26 | O25 | 179.4° | 179.9° |
| C22 | C20 | C23 | N24 | 28.3° | 108.2° |
| C20 | C22 | C26 | C27 | 78.8° | 95.0° |
| C20 | C22 | C26 | H26 | 41.2° | 145.0° |
| C20 | C22 | C26 | H26A | 161.2° | 25.0° |
| C20 | C22 | O25 | H171 | 180.0° | 180.0° |
| O21 | C19 | C20 | C23 | 2.5° | 180.0° |
| C26 | C22 | C20 | C23 | 0.2° | 0.0° |
| C22 | C26 | C27 | H26 | 120.0° | 120.0° |
| C22 | C26 | C27 | H26A | 120.0° | 120.1° |
| C22 | C26 | H26 | H26A | 120.2° | 120.0° |
| C22 | C26 | C27 | H27 | 180.0° | 60.1° |
| C22 | C26 | C27 | H27A | 60.0° | 60.0° |
| C22 | C26 | C27 | H27B | 60.0° | 180.0° |
| C26 | C22 | O25 | H171 | 0.6° | 0.0° |
| O25 | C22 | C20 | C23 | 179.1° | 180.0° |
| O25 | C22 | C26 | C27 | 101.8° | 84.9° |
| O25 | C22 | C26 | H26 | 138.2° | 35.0° |
| O25 | C22 | C26 | H26A | 18.2° | 155.0° |
| C27 | C26 | H26 | H26A | 120.2° | 120.0° |
| C26 | C27 | H27 | H27A | 120.0° | 120.0° |
| C26 | C27 | H27 | H27B | 120.0° | 119.9° |
| C26 | C27 | H27A | H27B | 120.0° | 120.0° |
| H26 | C26 | C27 | H27 | 60.0° | 179.9° |
| H26 | C26 | C27 | H27A | 180.0° | 60.0° |
| H26 | C26 | C27 | H27B | 60.0° | 60.0° |
| H26A | C26 | C27 | H27 | 60.0° | 60.0° |
| H26A | C26 | C27 | H27A | 60.0° | 180.0° |
| H26A | C26 | C27 | H27B | 180.0° | 59.9° |
| H27 | C27 | H27A | H27B | 120.0° | 120.0° |
