85B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F31 | C30 | sing | 1.40Å | 1.37Å | |
| C30 | F33 | sing | 1.40Å | 1.37Å | |
| C30 | F32 | sing | 1.40Å | 1.36Å | |
| C30 | O29 | sing | 1.43Å | 1.41Å | |
| O29 | C1 | sing | 1.36Å | 1.40Å | |
| C1 | C6 | doub | 1.39Å | 1.51Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.53Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.50Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.53Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.50Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.52Å | Aromatic |
| C4 | N7 | sing | 1.40Å | 1.42Å | |
| N7 | C8 | sing | 1.38Å | 1.43Å | |
| N7 | C11 | sing | 1.35Å | 1.42Å | |
| C8 | N9 | doub | 1.29Å | 1.44Å | |
| C11 | O12 | doub | 1.22Å | 1.18Å | |
| C11 | N10 | sing | 1.35Å | 1.46Å | |
| N9 | N10 | sing | 1.40Å | 1.42Å | |
| C20 | C18 | sing | 1.51Å | 1.53Å | |
| N10 | C13 | sing | 1.46Å | 1.44Å | |
| C19 | C18 | doub | 1.38Å | 1.51Å | Aromatic |
| C19 | C14 | sing | 1.38Å | 1.52Å | Aromatic |
| C27 | C23 | sing | 1.53Å | 1.53Å | |
| C18 | C17 | sing | 1.39Å | 1.52Å | Aromatic |
| C28 | C23 | sing | 1.53Å | 1.52Å | |
| C13 | C14 | sing | 1.51Å | 1.52Å | |
| C14 | C15 | doub | 1.38Å | 1.52Å | Aromatic |
| C23 | O22 | sing | 1.43Å | 1.41Å | |
| C23 | C24 | sing | 1.51Å | 1.53Å | |
| C17 | O22 | sing | 1.36Å | 1.40Å | |
| C17 | C16 | doub | 1.39Å | 1.54Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.50Å | Aromatic |
| C16 | C21 | sing | 1.51Å | 1.52Å | |
| C24 | O26 | doub | 1.21Å | 1.26Å | |
| C24 | O25 | sing | 1.34Å | 1.26Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C28 | H10 | sing | 1.09Å | 1.10Å | |
| C28 | H11 | sing | 1.09Å | 1.10Å | |
| C28 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.08Å | 1.08Å | |
| C3 | H14 | sing | 1.08Å | 1.08Å | |
| C5 | H15 | sing | 1.08Å | 1.08Å | |
| C6 | H16 | sing | 1.08Å | 1.08Å | |
| C8 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å | |
| C27 | H19 | sing | 1.09Å | 1.10Å | |
| C27 | H20 | sing | 1.09Å | 1.10Å | |
| C27 | H21 | sing | 1.09Å | 1.10Å | |
| O25 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F31 | C30 | F33 | 108.3° | 109.5° |
| F31 | C30 | F32 | 110.1° | 109.5° |
| F31 | C30 | O29 | 108.8° | 109.5° |
| F33 | C30 | F32 | 106.8° | 109.5° |
| F33 | C30 | O29 | 114.3° | 109.5° |
| F32 | C30 | O29 | 108.5° | 109.5° |
| C30 | O29 | C1 | 116.8° | 117.0° |
| O29 | C1 | C6 | 118.0° | 120.0° |
| O29 | C1 | C2 | 122.0° | 120.0° |
| C6 | C1 | C2 | 119.9° | 120.0° |
| C1 | C6 | C5 | 119.1° | 120.0° |
| C1 | C6 | H16 | 120.5° | 120.0° |
| C1 | C2 | C3 | 121.6° | 120.0° |
| C1 | C2 | H13 | 119.2° | 120.0° |
| C6 | C5 | C4 | 120.6° | 120.0° |
| C6 | C5 | H15 | 119.7° | 120.0° |
| C5 | C6 | H16 | 120.4° | 120.0° |
| C2 | C3 | C4 | 116.0° | 120.0° |
| C3 | C2 | H13 | 119.2° | 120.0° |
| C2 | C3 | H14 | 122.0° | 120.0° |
| C5 | C4 | C3 | 122.7° | 120.0° |
| C5 | C4 | N7 | 108.2° | 120.0° |
| C4 | C5 | H15 | 119.7° | 120.0° |
| C3 | C4 | N7 | 129.1° | 120.0° |
| C4 | C3 | H14 | 122.0° | 120.0° |
| C4 | N7 | C8 | 118.2° | 125.8° |
| C4 | N7 | C11 | 131.9° | 125.8° |
| C8 | N7 | C11 | 109.9° | 108.3° |
| N7 | C8 | N9 | 107.4° | 108.8° |
| N7 | C8 | H17 | 126.3° | 125.6° |
| N7 | C11 | O12 | 125.0° | 126.3° |
| N7 | C11 | N10 | 106.0° | 107.4° |
| C8 | N9 | N10 | 107.9° | 108.2° |
| N9 | C8 | H17 | 126.3° | 125.6° |
| O12 | C11 | N10 | 129.0° | 126.3° |
| C11 | N10 | N9 | 108.8° | 107.3° |
| C11 | N10 | C13 | 128.6° | 126.4° |
| N9 | N10 | C13 | 122.6° | 126.3° |
| C20 | C18 | C19 | 119.4° | 120.1° |
| C20 | C18 | C17 | 121.1° | 120.0° |
| C18 | C20 | H4 | 109.5° | 109.4° |
| C18 | C20 | H5 | 109.5° | 109.5° |
| C18 | C20 | H6 | 109.5° | 109.5° |
| N10 | C13 | C14 | 106.4° | 109.5° |
| N10 | C13 | H1 | 110.2° | 109.5° |
| N10 | C13 | H2 | 110.3° | 109.5° |
| C18 | C19 | C14 | 119.8° | 120.1° |
| C19 | C18 | C17 | 119.5° | 119.9° |
| C18 | C19 | H18 | 120.1° | 120.0° |
| C19 | C14 | C13 | 121.4° | 120.0° |
| C19 | C14 | C15 | 121.1° | 120.1° |
| C14 | C19 | H18 | 120.1° | 119.9° |
| C27 | C23 | C28 | 108.0° | 109.4° |
| C27 | C23 | O22 | 112.7° | 109.5° |
| C27 | C23 | C24 | 114.1° | 109.5° |
| C23 | C27 | H19 | 109.5° | 109.5° |
| C23 | C27 | H20 | 109.5° | 109.5° |
| C23 | C27 | H21 | 109.5° | 109.5° |
| C18 | C17 | O22 | 120.1° | 120.1° |
| C18 | C17 | C16 | 120.4° | 119.9° |
| C28 | C23 | O22 | 111.8° | 109.5° |
| C28 | C23 | C24 | 103.7° | 109.5° |
| C23 | C28 | H10 | 109.5° | 109.4° |
| C23 | C28 | H11 | 109.5° | 109.4° |
| C23 | C28 | H12 | 109.5° | 109.5° |
| C13 | C14 | C15 | 117.5° | 119.9° |
| C14 | C13 | H1 | 110.2° | 109.4° |
| C14 | C13 | H2 | 110.2° | 109.4° |
| C14 | C15 | C16 | 119.2° | 120.0° |
| C14 | C15 | H3 | 120.4° | 120.0° |
| O22 | C23 | C24 | 106.2° | 109.5° |
| C23 | O22 | C17 | 118.5° | 117.1° |
| C23 | C24 | O26 | 120.5° | 120.0° |
| C23 | C24 | O25 | 119.9° | 120.0° |
| O22 | C17 | C16 | 119.5° | 120.1° |
| C17 | C16 | C15 | 120.0° | 120.0° |
| C17 | C16 | C21 | 124.1° | 120.0° |
| C15 | C16 | C21 | 115.9° | 120.0° |
| C16 | C15 | H3 | 120.4° | 120.0° |
| C16 | C21 | H7 | 109.5° | 109.5° |
| C16 | C21 | H8 | 109.5° | 109.5° |
| C16 | C21 | H9 | 109.5° | 109.5° |
| O26 | C24 | O25 | 119.5° | 120.0° |
| C24 | O25 | H22 | 109.5° | 117.0° |
| H1 | C13 | H2 | 109.5° | 109.5° |
| H4 | C20 | H5 | 109.5° | 109.4° |
| H4 | C20 | H6 | 109.5° | 109.5° |
| H5 | C20 | H6 | 109.5° | 109.5° |
| H7 | C21 | H8 | 109.5° | 109.5° |
| H7 | C21 | H9 | 109.4° | 109.5° |
| H8 | C21 | H9 | 109.5° | 109.5° |
| H10 | C28 | H11 | 109.4° | 109.4° |
| H10 | C28 | H12 | 109.5° | 109.5° |
| H11 | C28 | H12 | 109.5° | 109.6° |
| H19 | C27 | H20 | 109.5° | 109.4° |
| H19 | C27 | H21 | 109.4° | 109.5° |
| H20 | C27 | H21 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F31 | C30 | F33 | F32 | 118.5° | 120.0° |
| F31 | C30 | F33 | O29 | 121.5° | 120.0° |
| F31 | C30 | F32 | O29 | 119.0° | 120.0° |
| F31 | C30 | O29 | C1 | 178.4° | 60.0° |
| F33 | C30 | F32 | O29 | 123.7° | 120.0° |
| F33 | C30 | O29 | C1 | 60.5° | 60.0° |
| F32 | C30 | O29 | C1 | 58.6° | 180.0° |
| C30 | O29 | C1 | C6 | 25.9° | 180.0° |
| C30 | O29 | C1 | C2 | 155.1° | 0.3° |
| O29 | C1 | C6 | C2 | 179.0° | 179.7° |
| O29 | C1 | C6 | C5 | 179.6° | 179.7° |
| O29 | C1 | C2 | C3 | 179.1° | 179.7° |
| O29 | C1 | C2 | H13 | 0.9° | 0.2° |
| O29 | C1 | C6 | H16 | 0.4° | 0.3° |
| C1 | C6 | C5 | H16 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C1 | C6 | C5 | C4 | 1.3° | 0.0° |
| C6 | C1 | C2 | H13 | 179.9° | 179.9° |
| C1 | C6 | C5 | H15 | 178.6° | 180.0° |
| C2 | C1 | C6 | C5 | 0.6° | 0.0° |
| C1 | C2 | C3 | H13 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.4° | 0.0° |
| C1 | C2 | C3 | H14 | 179.7° | 180.0° |
| C2 | C1 | C6 | H16 | 179.4° | 180.0° |
| C6 | C5 | C4 | H15 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 1.6° | 0.0° |
| C6 | C5 | C4 | N7 | 179.5° | 180.0° |
| C2 | C3 | C4 | C5 | 1.1° | 0.0° |
| C2 | C3 | C4 | H14 | 180.0° | 179.9° |
| C2 | C3 | C4 | N7 | 178.5° | 180.0° |
| C5 | C4 | C3 | N7 | 177.4° | 180.0° |
| C5 | C4 | N7 | C8 | 1.9° | 180.0° |
| C5 | C4 | N7 | C11 | 175.4° | 0.0° |
| C5 | C4 | C3 | H14 | 178.9° | 180.0° |
| C4 | C5 | C6 | H16 | 178.7° | 180.0° |
| C3 | C4 | N7 | C8 | 179.6° | 0.0° |
| C3 | C4 | N7 | C11 | 2.3° | 180.0° |
| C4 | C3 | C2 | H13 | 179.6° | 180.0° |
| C3 | C4 | C5 | H15 | 178.3° | 179.9° |
| C4 | N7 | C8 | C11 | 177.8° | 180.0° |
| C4 | N7 | C8 | N9 | 178.0° | 180.0° |
| C4 | N7 | C11 | O12 | 2.0° | 0.2° |
| C4 | N7 | C11 | N10 | 177.7° | 179.7° |
| N7 | C4 | C3 | H14 | 1.5° | 0.1° |
| N7 | C4 | C5 | H15 | 0.5° | 0.0° |
| C4 | N7 | C8 | H17 | 2.0° | 0.3° |
| N7 | C8 | N9 | H17 | 180.0° | 179.7° |
| C8 | N7 | C11 | O12 | 179.5° | 179.8° |
| C8 | N7 | C11 | N10 | 0.2° | 0.3° |
| N7 | C8 | N9 | N10 | 0.0° | 0.3° |
| C11 | N7 | C8 | N9 | 0.2° | 0.0° |
| N7 | C11 | O12 | N10 | 179.7° | 179.4° |
| N7 | C11 | N10 | N9 | 0.2° | 0.5° |
| N7 | C11 | N10 | C13 | 179.9° | 180.0° |
| C11 | N7 | C8 | H17 | 179.8° | 179.7° |
| C8 | N9 | N10 | C11 | 0.1° | 0.5° |
| C8 | N9 | N10 | C13 | 180.0° | 180.0° |
| O12 | C11 | N10 | N9 | 179.5° | 180.0° |
| O12 | C11 | N10 | C13 | 0.3° | 0.5° |
| C11 | N10 | N9 | C13 | 179.8° | 179.6° |
| C11 | N10 | C13 | C14 | 87.6° | 90.0° |
| C11 | N10 | C13 | H1 | 31.9° | 30.0° |
| C11 | N10 | C13 | H2 | 152.9° | 150.0° |
| N9 | N10 | C13 | C14 | 92.2° | 89.5° |
| N9 | N10 | C13 | H1 | 148.3° | 150.5° |
| N9 | N10 | C13 | H2 | 27.3° | 30.5° |
| N10 | N9 | C8 | H17 | 179.9° | 180.0° |
| C20 | C18 | C19 | C17 | 178.8° | 179.9° |
| C20 | C18 | C19 | C14 | 178.6° | 179.7° |
| C20 | C18 | C17 | O22 | 1.4° | 0.1° |
| C20 | C18 | C17 | C16 | 179.5° | 179.5° |
| C18 | C20 | H4 | H5 | 120.0° | 120.0° |
| C18 | C20 | H4 | H6 | 120.0° | 120.0° |
| C18 | C20 | H5 | H6 | 120.0° | 120.0° |
| C20 | C18 | C19 | H18 | 1.4° | 0.0° |
| N10 | C13 | C14 | C19 | 36.5° | 90.0° |
| N10 | C13 | C14 | H1 | 119.5° | 120.0° |
| N10 | C13 | C14 | H2 | 119.5° | 120.0° |
| N10 | C13 | C14 | C15 | 144.3° | 90.0° |
| N10 | C13 | H1 | H2 | 121.5° | 120.0° |
| C18 | C19 | C14 | H18 | 180.0° | 179.7° |
| C18 | C19 | C14 | C13 | 179.7° | 180.0° |
| C18 | C19 | C14 | C15 | 1.2° | 0.0° |
| C19 | C18 | C17 | O22 | 179.8° | 180.0° |
| C19 | C18 | C17 | C16 | 0.8° | 0.4° |
| C19 | C18 | C20 | H4 | 89.4° | 90.0° |
| C19 | C18 | C20 | H5 | 150.6° | 29.9° |
| C19 | C18 | C20 | H6 | 30.6° | 150.0° |
| C14 | C19 | C18 | C17 | 0.2° | 0.2° |
| C19 | C14 | C13 | C15 | 179.2° | 180.0° |
| C19 | C14 | C15 | C16 | 1.1° | 0.0° |
| C19 | C14 | C13 | H1 | 156.0° | 30.0° |
| C19 | C14 | C13 | H2 | 83.1° | 150.0° |
| C19 | C14 | C15 | H3 | 178.9° | 179.7° |
| C27 | C23 | C28 | O22 | 124.6° | 119.9° |
| C27 | C23 | C28 | C24 | 121.4° | 120.0° |
| C27 | C23 | O22 | C24 | 125.7° | 120.0° |
| C27 | C23 | O22 | C17 | 10.3° | 60.0° |
| C27 | C23 | C24 | O26 | 3.8° | 120.0° |
| C27 | C23 | C24 | O25 | 176.6° | 60.0° |
| C27 | C23 | C28 | H10 | 180.0° | 180.0° |
| C27 | C23 | C28 | H11 | 60.0° | 60.1° |
| C27 | C23 | C28 | H12 | 60.0° | 60.0° |
| C23 | C27 | H19 | H20 | 120.0° | 120.0° |
| C23 | C27 | H19 | H21 | 120.0° | 120.1° |
| C23 | C27 | H20 | H21 | 120.0° | 120.1° |
| C18 | C17 | O22 | C23 | 98.9° | 90.5° |
| C18 | C17 | O22 | C16 | 179.1° | 179.6° |
| C18 | C17 | C16 | C15 | 0.8° | 0.5° |
| C18 | C17 | C16 | C21 | 179.4° | 179.6° |
| C17 | C18 | C20 | H4 | 89.4° | 90.1° |
| C17 | C18 | C20 | H5 | 30.7° | 150.0° |
| C17 | C18 | C20 | H6 | 150.7° | 30.0° |
| C17 | C18 | C19 | H18 | 179.8° | 179.9° |
| C28 | C23 | O22 | C24 | 112.4° | 120.0° |
| C28 | C23 | O22 | C17 | 132.2° | 60.0° |
| C28 | C23 | C24 | O26 | 120.9° | 120.0° |
| C28 | C23 | C24 | O25 | 59.4° | 60.0° |
| C23 | C28 | H10 | H11 | 120.0° | 119.9° |
| C23 | C28 | H10 | H12 | 120.0° | 120.0° |
| C23 | C28 | H11 | H12 | 120.0° | 120.1° |
| C28 | C23 | C27 | H19 | 180.0° | 60.0° |
| C28 | C23 | C27 | H20 | 60.0° | 180.0° |
| C28 | C23 | C27 | H21 | 60.0° | 60.0° |
| C13 | C14 | C15 | C16 | 179.7° | 179.9° |
| C14 | C13 | H1 | H2 | 121.4° | 120.0° |
| C13 | C14 | C15 | H3 | 0.3° | 0.3° |
| C13 | C14 | C19 | H18 | 0.3° | 0.2° |
| C14 | C15 | C16 | C17 | 0.2° | 0.3° |
| C14 | C15 | C16 | H3 | 180.0° | 179.7° |
| C14 | C15 | C16 | C21 | 179.7° | 179.8° |
| C15 | C14 | C13 | H1 | 24.8° | 150.0° |
| C15 | C14 | C13 | H2 | 96.1° | 30.0° |
| C15 | C14 | C19 | H18 | 178.8° | 179.7° |
| C23 | O22 | C17 | C16 | 82.1° | 90.0° |
| O22 | C23 | C24 | O26 | 121.1° | 0.0° |
| O22 | C23 | C24 | O25 | 58.6° | 180.0° |
| O22 | C23 | C28 | H10 | 55.4° | 60.1° |
| O22 | C23 | C28 | H11 | 64.6° | 180.0° |
| O22 | C23 | C28 | H12 | 175.4° | 59.9° |
| O22 | C23 | C27 | H19 | 55.9° | 180.0° |
| O22 | C23 | C27 | H20 | 176.0° | 60.0° |
| O22 | C23 | C27 | H21 | 64.1° | 60.0° |
| C24 | C23 | O22 | C17 | 115.4° | 180.0° |
| C23 | C24 | O26 | O25 | 179.6° | 180.0° |
| C24 | C23 | C28 | H10 | 58.6° | 60.0° |
| C24 | C23 | C28 | H11 | 178.6° | 59.9° |
| C24 | C23 | C28 | H12 | 61.4° | 180.0° |
| C24 | C23 | C27 | H19 | 65.3° | 60.0° |
| C24 | C23 | C27 | H20 | 54.7° | 60.0° |
| C24 | C23 | C27 | H21 | 174.7° | 180.0° |
| C23 | C24 | O25 | H22 | 179.6° | 180.0° |
| O22 | C17 | C16 | C15 | 179.8° | 180.0° |
| O22 | C17 | C16 | C21 | 0.3° | 0.0° |
| C17 | C16 | C15 | C21 | 179.8° | 179.9° |
| C17 | C16 | C15 | H3 | 179.8° | 180.0° |
| C17 | C16 | C21 | H7 | 89.9° | 90.0° |
| C17 | C16 | C21 | H8 | 150.1° | 30.0° |
| C17 | C16 | C21 | H9 | 30.1° | 150.0° |
| C15 | C16 | C21 | H7 | 89.9° | 90.0° |
| C15 | C16 | C21 | H8 | 30.1° | 150.0° |
| C15 | C16 | C21 | H9 | 150.1° | 30.1° |
| C21 | C16 | C15 | H3 | 0.3° | 0.1° |
| C16 | C21 | H7 | H8 | 120.0° | 120.0° |
| C16 | C21 | H7 | H9 | 120.0° | 120.0° |
| C16 | C21 | H8 | H9 | 120.0° | 120.0° |
| O26 | C24 | O25 | H22 | 0.0° | 0.1° |
| H4 | C20 | H5 | H6 | 120.0° | 120.0° |
| H7 | C21 | H8 | H9 | 120.0° | 120.0° |
| H10 | C28 | H11 | H12 | 120.0° | 120.0° |
| H13 | C2 | C3 | H14 | 0.4° | 0.1° |
| H15 | C5 | C6 | H16 | 1.4° | 0.0° |
| H19 | C27 | H20 | H21 | 120.0° | 119.9° |
