401
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O22 | C1 | sing | 1.34Å | 1.35Å | |
| O23 | C1 | doub | 1.21Å | 1.22Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| C2 | C5 | sing | 1.53Å | 1.54Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| C6 | C7 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.42Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C12 | sing | 1.51Å | 1.49Å | |
| C9 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | O30 | sing | 1.36Å | 1.36Å | |
| C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| O30 | C21 | sing | 1.43Å | 1.43Å | |
| C12 | N24 | sing | 1.47Å | 1.44Å | |
| N24 | C13 | sing | 1.35Å | 1.38Å | |
| C13 | O25 | doub | 1.22Å | 1.24Å | |
| C13 | C14 | sing | 1.48Å | 1.47Å | |
| C14 | C15 | doub | 1.40Å | 1.41Å | Aromatic |
| C14 | C19 | sing | 1.40Å | 1.42Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.42Å | Aromatic |
| C15 | F26 | sing | 1.35Å | 1.36Å | |
| C16 | C17 | doub | 1.38Å | 1.43Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
| C17 | C20 | sing | 1.51Å | 1.50Å | |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | F27 | sing | 1.40Å | 1.33Å | |
| C20 | F28 | sing | 1.40Å | 1.35Å | |
| C20 | F29 | sing | 1.40Å | 1.33Å | |
| O22 | HO22 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C4 | H4B | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C21 | H21B | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| N24 | HN24 | sing | 0.97Å | 1.00Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O22 | C1 | O23 | 121.2° | 120.0° |
| O22 | C1 | C2 | 112.2° | 120.0° |
| C1 | O22 | HO22 | 109.5° | 117.0° |
| O23 | C1 | C2 | 126.5° | 120.0° |
| C1 | C2 | C3 | 108.9° | 109.5° |
| C1 | C2 | C5 | 105.7° | 109.5° |
| C1 | C2 | H2 | 114.8° | 109.4° |
| C3 | C2 | C5 | 115.9° | 109.5° |
| C2 | C3 | C4 | 115.9° | 109.5° |
| C3 | C2 | H2 | 104.3° | 109.5° |
| C2 | C3 | H3 | 107.4° | 109.4° |
| C2 | C3 | H3A | 105.9° | 109.5° |
| C2 | C5 | C6 | 117.4° | 109.5° |
| C5 | C2 | H2 | 107.7° | 109.4° |
| C2 | C5 | H5 | 106.9° | 109.5° |
| C2 | C5 | H5A | 105.1° | 109.4° |
| C4 | C3 | H3 | 107.4° | 109.5° |
| C4 | C3 | H3A | 105.9° | 109.5° |
| C3 | C4 | H4 | 109.5° | 109.5° |
| C3 | C4 | H4A | 109.5° | 109.5° |
| C3 | C4 | H4B | 109.4° | 109.5° |
| C5 | C6 | C7 | 122.0° | 120.0° |
| C5 | C6 | C11 | 119.6° | 120.0° |
| C6 | C5 | H5 | 106.9° | 109.5° |
| C6 | C5 | H5A | 105.1° | 109.5° |
| C7 | C6 | C11 | 118.4° | 120.1° |
| C6 | C7 | C8 | 121.4° | 120.1° |
| C6 | C7 | H7 | 119.3° | 120.0° |
| C6 | C11 | C10 | 120.4° | 120.0° |
| C6 | C11 | H11 | 119.8° | 119.9° |
| C7 | C8 | C9 | 119.1° | 120.0° |
| C7 | C8 | C12 | 118.7° | 120.1° |
| C8 | C7 | H7 | 119.3° | 119.9° |
| C9 | C8 | C12 | 122.2° | 120.0° |
| C8 | C9 | C10 | 119.6° | 119.9° |
| C8 | C9 | O30 | 115.1° | 120.1° |
| C8 | C12 | N24 | 113.1° | 109.5° |
| C8 | C12 | H12 | 108.3° | 109.5° |
| C8 | C12 | H12A | 107.4° | 109.4° |
| C10 | C9 | O30 | 125.3° | 120.1° |
| C9 | C10 | C11 | 121.2° | 120.0° |
| C9 | C10 | H10 | 119.4° | 120.0° |
| C9 | O30 | C21 | 119.2° | 117.0° |
| C11 | C10 | H10 | 119.4° | 120.0° |
| C10 | C11 | H11 | 119.8° | 120.0° |
| O30 | C21 | H21 | 109.5° | 109.4° |
| O30 | C21 | H21A | 109.5° | 109.5° |
| O30 | C21 | H21B | 109.5° | 109.5° |
| C12 | N24 | C13 | 122.4° | 120.0° |
| N24 | C12 | H12 | 108.3° | 109.5° |
| N24 | C12 | H12A | 107.5° | 109.5° |
| C12 | N24 | HN24 | 118.8° | 120.0° |
| N24 | C13 | O25 | 124.3° | 120.0° |
| N24 | C13 | C14 | 115.8° | 120.0° |
| C13 | N24 | HN24 | 118.8° | 120.0° |
| O25 | C13 | C14 | 119.8° | 120.0° |
| C13 | C14 | C15 | 120.5° | 120.2° |
| C13 | C14 | C19 | 119.4° | 120.2° |
| C15 | C14 | C19 | 120.1° | 119.6° |
| C14 | C15 | C16 | 119.5° | 119.8° |
| C14 | C15 | F26 | 121.5° | 120.1° |
| C14 | C19 | C18 | 120.6° | 119.9° |
| C14 | C19 | H19 | 119.7° | 120.0° |
| C16 | C15 | F26 | 119.0° | 120.1° |
| C15 | C16 | C17 | 119.9° | 120.1° |
| C15 | C16 | H16 | 120.1° | 120.0° |
| C16 | C17 | C18 | 119.4° | 120.3° |
| C16 | C17 | C20 | 121.2° | 119.8° |
| C17 | C16 | H16 | 120.1° | 119.9° |
| C18 | C17 | C20 | 119.4° | 119.8° |
| C17 | C18 | C19 | 120.4° | 120.2° |
| C17 | C18 | H18 | 119.8° | 119.9° |
| C17 | C20 | F27 | 112.6° | 109.5° |
| C17 | C20 | F28 | 113.3° | 109.5° |
| C17 | C20 | F29 | 114.1° | 109.5° |
| C19 | C18 | H18 | 119.8° | 119.9° |
| C18 | C19 | H19 | 119.7° | 120.1° |
| F27 | C20 | F28 | 105.3° | 109.5° |
| F27 | C20 | F29 | 105.0° | 109.5° |
| F28 | C20 | F29 | 105.8° | 109.5° |
| H3 | C3 | H3A | 114.7° | 109.4° |
| H4 | C4 | H4A | 109.5° | 109.4° |
| H4 | C4 | H4B | 109.5° | 109.4° |
| H4A | C4 | H4B | 109.5° | 109.5° |
| H5 | C5 | H5A | 115.9° | 109.4° |
| H21 | C21 | H21A | 109.5° | 109.5° |
| H21 | C21 | H21B | 109.5° | 109.4° |
| H21A | C21 | H21B | 109.5° | 109.5° |
| H12 | C12 | H12A | 112.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O22 | C1 | O23 | C2 | 179.6° | 180.0° |
| O22 | C1 | C2 | C3 | 59.7° | 180.0° |
| O22 | C1 | C2 | C5 | 65.4° | 60.0° |
| O22 | C1 | C2 | H2 | 176.1° | 60.0° |
| O23 | C1 | C2 | C3 | 120.7° | 0.0° |
| O23 | C1 | C2 | C5 | 114.2° | 120.1° |
| O23 | C1 | O22 | HO22 | 0.0° | 0.1° |
| O23 | C1 | C2 | H2 | 4.2° | 120.0° |
| C1 | C2 | C3 | C5 | 118.9° | 120.0° |
| C1 | C2 | C3 | H2 | 123.0° | 120.0° |
| C1 | C2 | C5 | H2 | 123.1° | 119.9° |
| C1 | C2 | C3 | C4 | 88.4° | 65.0° |
| C1 | C2 | C5 | C6 | 157.4° | 65.0° |
| C2 | C1 | O22 | HO22 | 179.7° | 179.9° |
| C1 | C2 | C3 | H3 | 151.6° | 55.0° |
| C1 | C2 | C3 | H3A | 28.7° | 175.0° |
| C1 | C2 | C5 | H5 | 82.6° | 175.0° |
| C1 | C2 | C5 | H5A | 41.0° | 55.1° |
| C3 | C2 | C5 | H2 | 116.2° | 120.0° |
| C2 | C3 | C4 | H3 | 120.0° | 120.0° |
| C2 | C3 | C4 | H3A | 117.0° | 120.0° |
| C3 | C2 | C5 | C6 | 82.0° | 175.0° |
| C2 | C3 | H3 | H3A | 117.3° | 119.9° |
| C2 | C3 | C4 | H4 | 22.5° | 60.0° |
| C2 | C3 | C4 | H4A | 97.5° | 180.0° |
| C2 | C3 | C4 | H4B | 142.5° | 60.0° |
| C3 | C2 | C5 | H5 | 38.0° | 54.9° |
| C3 | C2 | C5 | H5A | 161.7° | 65.0° |
| C5 | C2 | C3 | C4 | 30.5° | 175.0° |
| C2 | C5 | C6 | H5 | 120.0° | 120.1° |
| C2 | C5 | C6 | H5A | 116.3° | 120.0° |
| C2 | C5 | C6 | C7 | 32.8° | 90.0° |
| C2 | C5 | C6 | C11 | 147.3° | 90.2° |
| C5 | C2 | C3 | H3 | 89.5° | 65.0° |
| C5 | C2 | C3 | H3A | 147.6° | 54.9° |
| C2 | C5 | H5 | H5A | 116.7° | 119.9° |
| C4 | C3 | C2 | H2 | 148.6° | 55.0° |
| C4 | C3 | H3 | H3A | 117.4° | 120.0° |
| C3 | C4 | H4 | H4A | 120.0° | 120.0° |
| C3 | C4 | H4 | H4B | 120.0° | 120.0° |
| C3 | C4 | H4A | H4B | 120.0° | 120.0° |
| C5 | C6 | C7 | C11 | 179.9° | 179.7° |
| C5 | C6 | C7 | C8 | 179.9° | 180.0° |
| C5 | C6 | C11 | C10 | 179.9° | 179.7° |
| C6 | C5 | C2 | H2 | 34.3° | 55.0° |
| C6 | C5 | H5 | H5A | 116.8° | 120.0° |
| C5 | C6 | C7 | H7 | 0.1° | 0.0° |
| C5 | C6 | C11 | H11 | 0.1° | 0.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.0° | 0.0° |
| C6 | C7 | C8 | C12 | 180.0° | 180.0° |
| C7 | C6 | C11 | C10 | 0.2° | 0.5° |
| C7 | C6 | C5 | H5 | 152.8° | 30.0° |
| C7 | C6 | C5 | H5A | 83.5° | 150.0° |
| C7 | C6 | C11 | H11 | 179.8° | 179.7° |
| C11 | C6 | C7 | C8 | 0.2° | 0.2° |
| C6 | C11 | C10 | C9 | 0.1° | 0.5° |
| C6 | C11 | C10 | H11 | 180.0° | 179.8° |
| C11 | C6 | C5 | H5 | 27.3° | 149.7° |
| C11 | C6 | C5 | H5A | 96.4° | 29.7° |
| C11 | C6 | C7 | H7 | 179.8° | 179.7° |
| C6 | C11 | C10 | H10 | 179.9° | 179.7° |
| C7 | C8 | C9 | C12 | 179.9° | 180.0° |
| C7 | C8 | C9 | C10 | 0.0° | 0.0° |
| C7 | C8 | C9 | O30 | 180.0° | 180.0° |
| C7 | C8 | C12 | N24 | 112.8° | 105.0° |
| C7 | C8 | C12 | H12 | 127.2° | 135.0° |
| C7 | C8 | C12 | H12A | 5.6° | 15.0° |
| C8 | C9 | C10 | O30 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.0° | 0.3° |
| C8 | C9 | O30 | C21 | 179.8° | 179.9° |
| C9 | C8 | C12 | N24 | 67.3° | 75.0° |
| C9 | C8 | C7 | H7 | 179.9° | 180.0° |
| C8 | C9 | C10 | H10 | 180.0° | 180.0° |
| C9 | C8 | C12 | H12 | 52.7° | 45.0° |
| C9 | C8 | C12 | H12A | 174.3° | 165.0° |
| C12 | C8 | C9 | C10 | 179.9° | 180.0° |
| C12 | C8 | C9 | O30 | 0.1° | 0.0° |
| C8 | C12 | N24 | H12 | 120.0° | 120.0° |
| C8 | C12 | N24 | H12A | 118.4° | 120.0° |
| C8 | C12 | N24 | C13 | 179.9° | 180.0° |
| C12 | C8 | C7 | H7 | 0.0° | 0.0° |
| C8 | C12 | H12 | H12A | 118.5° | 120.0° |
| C8 | C12 | N24 | HN24 | 0.1° | 0.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.7° |
| C10 | C9 | O30 | C21 | 0.2° | 0.0° |
| C9 | C10 | C11 | H11 | 179.9° | 179.7° |
| O30 | C9 | C10 | C11 | 180.0° | 179.8° |
| O30 | C9 | C10 | H10 | 0.0° | 0.0° |
| C9 | O30 | C21 | H21 | 105.5° | 60.0° |
| C9 | O30 | C21 | H21A | 14.4° | 60.0° |
| C9 | O30 | C21 | H21B | 134.4° | 180.0° |
| O30 | C21 | H21 | H21A | 120.0° | 120.0° |
| O30 | C21 | H21 | H21B | 120.0° | 120.0° |
| O30 | C21 | H21A | H21B | 120.0° | 120.1° |
| C12 | N24 | C13 | HN24 | 180.0° | 179.9° |
| C12 | N24 | C13 | O25 | 0.1° | 0.0° |
| C12 | N24 | C13 | C14 | 179.8° | 179.9° |
| N24 | C12 | H12 | H12A | 118.5° | 120.0° |
| N24 | C13 | O25 | C14 | 179.9° | 180.0° |
| N24 | C13 | C14 | C15 | 38.2° | 180.0° |
| N24 | C13 | C14 | C19 | 142.0° | 0.3° |
| C13 | N24 | C12 | H12 | 60.0° | 60.0° |
| C13 | N24 | C12 | H12A | 61.7° | 60.0° |
| O25 | C13 | C14 | C15 | 141.8° | 0.1° |
| O25 | C13 | C14 | C19 | 37.9° | 179.7° |
| O25 | C13 | N24 | HN24 | 179.9° | 179.9° |
| C13 | C14 | C15 | C19 | 179.8° | 179.8° |
| C13 | C14 | C15 | C16 | 179.9° | 179.9° |
| C13 | C14 | C15 | F26 | 0.0° | 0.0° |
| C13 | C14 | C19 | C18 | 179.8° | 179.6° |
| C14 | C13 | N24 | HN24 | 0.1° | 0.0° |
| C13 | C14 | C19 | H19 | 0.2° | 0.0° |
| C14 | C15 | C16 | F26 | 179.9° | 179.9° |
| C14 | C15 | C16 | C17 | 0.1° | 0.1° |
| C15 | C14 | C19 | C18 | 0.0° | 0.6° |
| C14 | C15 | C16 | H16 | 179.9° | 180.0° |
| C15 | C14 | C19 | H19 | 180.0° | 179.7° |
| C19 | C14 | C15 | C16 | 0.1° | 0.3° |
| C19 | C14 | C15 | F26 | 179.8° | 179.8° |
| C14 | C19 | C18 | C17 | 0.1° | 0.6° |
| C14 | C19 | C18 | H19 | 180.0° | 179.7° |
| C14 | C19 | C18 | H18 | 179.9° | 179.7° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.0° | 0.1° |
| C15 | C16 | C17 | C20 | 179.9° | 180.0° |
| F26 | C15 | C16 | C17 | 179.8° | 180.0° |
| F26 | C15 | C16 | H16 | 0.2° | 0.1° |
| C16 | C17 | C18 | C20 | 179.9° | 179.9° |
| C16 | C17 | C18 | C19 | 0.1° | 0.4° |
| C16 | C17 | C20 | F27 | 138.5° | 90.0° |
| C16 | C17 | C20 | F28 | 19.2° | 150.0° |
| C16 | C17 | C20 | F29 | 102.0° | 30.0° |
| C16 | C17 | C18 | H18 | 179.9° | 179.9° |
| C17 | C18 | C19 | H18 | 180.0° | 179.7° |
| C18 | C17 | C20 | F27 | 41.4° | 90.1° |
| C18 | C17 | C20 | F28 | 160.7° | 30.0° |
| C18 | C17 | C20 | F29 | 78.1° | 150.0° |
| C18 | C17 | C16 | H16 | 180.0° | 179.9° |
| C17 | C18 | C19 | H19 | 179.9° | 179.7° |
| C20 | C17 | C18 | C19 | 180.0° | 179.7° |
| C17 | C20 | F27 | F28 | 123.8° | 120.0° |
| C17 | C20 | F27 | F29 | 124.7° | 120.0° |
| C17 | C20 | F28 | F29 | 125.8° | 120.0° |
| C20 | C17 | C16 | H16 | 0.1° | 0.0° |
| C20 | C17 | C18 | H18 | 0.0° | 0.0° |
| F27 | C20 | F28 | F29 | 110.8° | 120.0° |
| H2 | C2 | C3 | H3 | 28.7° | 175.0° |
| H2 | C2 | C3 | H3A | 94.3° | 65.0° |
| H2 | C2 | C5 | H5 | 154.3° | 65.1° |
| H2 | C2 | C5 | H5A | 82.0° | 175.0° |
| H3 | C3 | C4 | H4 | 142.5° | 60.0° |
| H3 | C3 | C4 | H4A | 22.5° | 60.0° |
| H3 | C3 | C4 | H4B | 97.5° | 180.0° |
| H3A | C3 | C4 | H4 | 94.5° | 180.0° |
| H3A | C3 | C4 | H4A | 145.4° | 60.0° |
| H3A | C3 | C4 | H4B | 25.5° | 60.0° |
| H4 | C4 | H4A | H4B | 120.0° | 119.9° |
| H10 | C10 | C11 | H11 | 0.1° | 0.1° |
| H21 | C21 | H21A | H21B | 120.0° | 120.0° |
| H12 | C12 | N24 | HN24 | 120.0° | 120.1° |
| H12A | C12 | N24 | HN24 | 118.3° | 120.0° |
| H18 | C18 | C19 | H19 | 0.1° | 0.0° |
