BUH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F30 | C26 | sing | 1.40Å | 1.34Å | |
| F29 | C26 | sing | 1.40Å | 1.34Å | |
| C26 | F28 | sing | 1.40Å | 1.33Å | |
| C26 | C18 | sing | 1.51Å | 1.50Å | |
| F32 | C31 | sing | 1.40Å | 1.35Å | |
| C19 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| F33 | C31 | sing | 1.40Å | 1.36Å | |
| C15 | C11 | sing | 1.53Å | 1.56Å | |
| C17 | N22 | doub | 1.32Å | 1.33Å | Aromatic |
| C20 | CL | sing | 1.74Å | 1.76Å | |
| C20 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| C31 | C11 | sing | 1.53Å | 1.54Å | |
| C31 | F34 | sing | 1.40Å | 1.36Å | |
| C11 | C10 | sing | 1.50Å | 1.54Å | |
| C11 | O12 | sing | 1.43Å | 1.43Å | |
| N16 | C10 | sing | 1.37Å | 1.32Å | |
| N22 | C21 | sing | 1.33Å | 1.35Å | Aromatic |
| C21 | C23 | sing | 1.48Å | 1.48Å | |
| C10 | N9 | doub | 1.28Å | 1.28Å | |
| O12 | C13 | sing | 1.43Å | 1.44Å | |
| C23 | N24 | sing | 1.35Å | 1.34Å | |
| C23 | O25 | doub | 1.22Å | 1.23Å | |
| N24 | C1 | sing | 1.39Å | 1.40Å | |
| N9 | C8 | sing | 1.46Å | 1.47Å | |
| C13 | C8 | sing | 1.53Å | 1.54Å | |
| N6 | C1 | doub | 1.32Å | 1.33Å | Aromatic |
| N6 | C5 | sing | 1.32Å | 1.34Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.41Å | Aromatic |
| C8 | C5 | sing | 1.51Å | 1.53Å | |
| C8 | C14 | sing | 1.53Å | 1.56Å | |
| C5 | C4 | doub | 1.38Å | 1.42Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | F7 | sing | 1.35Å | 1.32Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| N16 | H13 | sing | 0.97Å | 1.00Å | |
| N16 | H14 | sing | 0.97Å | 1.00Å | |
| N24 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F30 | C26 | F29 | 110.6° | 109.4° |
| F30 | C26 | F28 | 105.8° | 109.5° |
| F30 | C26 | C18 | 107.6° | 109.5° |
| F29 | C26 | F28 | 110.4° | 109.4° |
| F29 | C26 | C18 | 111.9° | 109.4° |
| F28 | C26 | C18 | 110.3° | 109.5° |
| C26 | C18 | C19 | 120.4° | 120.3° |
| C26 | C18 | C17 | 119.0° | 120.3° |
| F32 | C31 | F33 | 108.0° | 109.4° |
| F32 | C31 | C11 | 107.6° | 109.5° |
| F32 | C31 | F34 | 110.1° | 109.5° |
| C18 | C19 | C20 | 117.5° | 118.5° |
| C19 | C18 | C17 | 120.6° | 119.4° |
| C18 | C19 | H12 | 121.2° | 120.7° |
| C19 | C20 | CL | 118.7° | 120.5° |
| C19 | C20 | C21 | 119.6° | 119.0° |
| C20 | C19 | H12 | 121.2° | 120.8° |
| C18 | C17 | N22 | 121.1° | 120.9° |
| C18 | C17 | H11 | 119.5° | 119.6° |
| F33 | C31 | C11 | 108.0° | 109.5° |
| F33 | C31 | F34 | 112.3° | 109.5° |
| C15 | C11 | C31 | 112.3° | 109.3° |
| C15 | C11 | C10 | 112.1° | 109.4° |
| C15 | C11 | O12 | 106.3° | 109.4° |
| C11 | C15 | H8 | 109.5° | 109.5° |
| C11 | C15 | H9 | 109.4° | 109.5° |
| C11 | C15 | H10 | 109.4° | 109.5° |
| C17 | N22 | C21 | 120.0° | 121.7° |
| N22 | C17 | H11 | 119.4° | 119.5° |
| CL | C20 | C21 | 121.7° | 120.5° |
| C20 | C21 | N22 | 121.1° | 120.5° |
| C20 | C21 | C23 | 123.8° | 119.7° |
| C11 | C31 | F34 | 110.6° | 109.5° |
| C31 | C11 | C10 | 111.0° | 109.4° |
| C31 | C11 | O12 | 104.3° | 109.4° |
| C10 | C11 | O12 | 110.4° | 109.9° |
| C11 | C10 | N16 | 119.2° | 118.5° |
| C11 | C10 | N9 | 123.9° | 123.1° |
| C11 | O12 | C13 | 119.0° | 112.7° |
| N16 | C10 | N9 | 116.9° | 118.4° |
| C10 | N16 | H13 | 120.0° | 120.0° |
| C10 | N16 | H14 | 120.0° | 120.0° |
| N22 | C21 | C23 | 115.1° | 119.7° |
| C21 | C23 | N24 | 116.5° | 120.0° |
| C21 | C23 | O25 | 118.2° | 120.0° |
| C10 | N9 | C8 | 120.9° | 123.4° |
| O12 | C13 | C8 | 105.4° | 108.4° |
| O12 | C13 | H3 | 110.5° | 109.7° |
| O12 | C13 | H4 | 110.5° | 109.7° |
| N24 | C23 | O25 | 125.3° | 120.0° |
| C23 | N24 | C1 | 127.9° | 120.0° |
| C23 | N24 | H15 | 116.1° | 120.0° |
| N24 | C1 | N6 | 116.0° | 119.7° |
| N24 | C1 | C2 | 123.0° | 119.7° |
| C1 | N24 | H15 | 116.1° | 120.0° |
| N9 | C8 | C13 | 111.0° | 109.9° |
| N9 | C8 | C5 | 109.4° | 109.4° |
| N9 | C8 | C14 | 107.0° | 109.4° |
| C13 | C8 | C5 | 108.8° | 109.3° |
| C13 | C8 | C14 | 111.8° | 109.4° |
| C8 | C13 | H3 | 110.5° | 109.7° |
| C8 | C13 | H4 | 110.5° | 109.7° |
| C1 | N6 | C5 | 123.7° | 121.7° |
| N6 | C1 | C2 | 120.9° | 120.6° |
| N6 | C5 | C8 | 118.6° | 119.6° |
| N6 | C5 | C4 | 117.0° | 120.8° |
| C1 | C2 | C3 | 117.8° | 119.1° |
| C1 | C2 | H1 | 121.1° | 120.4° |
| C5 | C8 | C14 | 108.7° | 109.4° |
| C8 | C5 | C4 | 124.4° | 119.6° |
| C8 | C14 | H5 | 109.5° | 109.5° |
| C8 | C14 | H6 | 109.4° | 109.5° |
| C8 | C14 | H7 | 109.4° | 109.4° |
| C5 | C4 | C3 | 121.0° | 119.3° |
| C5 | C4 | F7 | 119.4° | 120.3° |
| C2 | C3 | C4 | 119.3° | 118.5° |
| C3 | C2 | H1 | 121.1° | 120.4° |
| C2 | C3 | H2 | 120.4° | 120.8° |
| C3 | C4 | F7 | 119.4° | 120.4° |
| C4 | C3 | H2 | 120.4° | 120.7° |
| H3 | C13 | H4 | 109.5° | 109.7° |
| H5 | C14 | H6 | 109.5° | 109.5° |
| H5 | C14 | H7 | 109.5° | 109.5° |
| H6 | C14 | H7 | 109.5° | 109.5° |
| H8 | C15 | H9 | 109.5° | 109.4° |
| H8 | C15 | H10 | 109.5° | 109.4° |
| H9 | C15 | H10 | 109.5° | 109.4° |
| H13 | N16 | H14 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F30 | C26 | F29 | F28 | 116.7° | 120.0° |
| F30 | C26 | F29 | C18 | 120.0° | 120.0° |
| F30 | C26 | F28 | C18 | 116.1° | 120.1° |
| F30 | C26 | C18 | C19 | 106.0° | 59.9° |
| F30 | C26 | C18 | C17 | 74.1° | 120.0° |
| F29 | C26 | F28 | C18 | 124.2° | 120.0° |
| F29 | C26 | C18 | C19 | 15.7° | 60.0° |
| F29 | C26 | C18 | C17 | 164.2° | 120.0° |
| F28 | C26 | C18 | C19 | 139.1° | 180.0° |
| F28 | C26 | C18 | C17 | 40.8° | 0.1° |
| C26 | C18 | C19 | C17 | 179.9° | 179.9° |
| C26 | C18 | C19 | C20 | 179.0° | 179.9° |
| C26 | C18 | C17 | N22 | 179.2° | 179.9° |
| C26 | C18 | C17 | H11 | 0.8° | 0.3° |
| C26 | C18 | C19 | H12 | 0.9° | 0.0° |
| F32 | C31 | F33 | C11 | 116.1° | 120.0° |
| F32 | C31 | F33 | F34 | 121.6° | 120.0° |
| F32 | C31 | C11 | C15 | 52.5° | 60.2° |
| F32 | C31 | C11 | F34 | 120.3° | 120.0° |
| F32 | C31 | C11 | C10 | 73.9° | 180.0° |
| F32 | C31 | C11 | O12 | 167.2° | 59.5° |
| C18 | C19 | C20 | H12 | 180.0° | 179.9° |
| C19 | C18 | C17 | N22 | 0.6° | 0.0° |
| C18 | C19 | C20 | CL | 179.1° | 180.0° |
| C18 | C19 | C20 | C21 | 1.2° | 0.1° |
| C19 | C18 | C17 | H11 | 179.4° | 179.8° |
| C20 | C19 | C18 | C17 | 0.8° | 0.0° |
| C19 | C20 | CL | C21 | 177.8° | 179.9° |
| C19 | C20 | C21 | N22 | 1.5° | 0.1° |
| C19 | C20 | C21 | C23 | 179.5° | 179.9° |
| C18 | C17 | N22 | H11 | 180.0° | 179.8° |
| C18 | C17 | N22 | C21 | 0.8° | 0.0° |
| C17 | C18 | C19 | H12 | 179.2° | 179.9° |
| F33 | C31 | C11 | C15 | 63.9° | 179.8° |
| F33 | C31 | C11 | F34 | 123.3° | 120.0° |
| F33 | C31 | C11 | C10 | 169.8° | 60.0° |
| F33 | C31 | C11 | O12 | 50.8° | 60.4° |
| C15 | C11 | C31 | C10 | 126.3° | 119.8° |
| C15 | C11 | C31 | O12 | 114.7° | 119.8° |
| C15 | C11 | C31 | F34 | 172.8° | 59.8° |
| C15 | C11 | C10 | O12 | 118.3° | 120.1° |
| C15 | C11 | C10 | N16 | 63.6° | 74.6° |
| C15 | C11 | C10 | N9 | 115.4° | 105.4° |
| C15 | C11 | O12 | C13 | 152.7° | 71.6° |
| C11 | C15 | H8 | H9 | 120.0° | 120.0° |
| C11 | C15 | H8 | H10 | 120.0° | 120.1° |
| C11 | C15 | H9 | H10 | 120.0° | 120.0° |
| C17 | N22 | C21 | C20 | 1.2° | 0.0° |
| C17 | N22 | C21 | C23 | 179.7° | 180.0° |
| CL | C20 | C21 | N22 | 179.2° | 180.0° |
| CL | C20 | C21 | C23 | 1.7° | 0.0° |
| CL | C20 | C19 | H12 | 1.0° | 0.1° |
| C20 | C21 | N22 | C23 | 179.1° | 180.0° |
| C20 | C21 | C23 | N24 | 141.1° | 180.0° |
| C20 | C21 | C23 | O25 | 42.0° | 0.0° |
| C21 | C20 | C19 | H12 | 178.8° | 180.0° |
| C31 | C11 | C10 | O12 | 115.2° | 120.2° |
| C31 | C11 | C10 | N16 | 62.8° | 45.1° |
| C31 | C11 | C10 | N9 | 118.1° | 134.9° |
| C31 | C11 | O12 | C13 | 88.4° | 168.7° |
| C31 | C11 | C15 | H8 | 180.0° | 179.8° |
| C31 | C11 | C15 | H9 | 60.0° | 60.2° |
| C31 | C11 | C15 | H10 | 60.0° | 59.8° |
| F34 | C31 | C11 | C10 | 46.5° | 60.0° |
| F34 | C31 | C11 | O12 | 72.5° | 179.5° |
| C11 | C10 | N16 | N9 | 179.1° | 180.0° |
| C10 | C11 | O12 | C13 | 30.9° | 48.5° |
| C11 | C10 | N9 | C8 | 1.9° | 0.5° |
| C10 | C11 | C15 | H8 | 54.2° | 60.0° |
| C10 | C11 | C15 | H9 | 174.3° | 180.0° |
| C10 | C11 | C15 | H10 | 65.8° | 60.0° |
| C11 | C10 | N16 | H13 | 179.1° | 0.0° |
| C11 | C10 | N16 | H14 | 0.9° | 180.0° |
| O12 | C11 | C10 | N16 | 178.0° | 165.2° |
| O12 | C11 | C10 | N9 | 2.9° | 14.7° |
| C11 | O12 | C13 | C8 | 59.5° | 66.9° |
| C11 | O12 | C13 | H3 | 59.8° | 52.9° |
| C11 | O12 | C13 | H4 | 178.9° | 173.4° |
| O12 | C11 | C15 | H8 | 66.5° | 60.4° |
| O12 | C11 | C15 | H9 | 53.5° | 59.5° |
| O12 | C11 | C15 | H10 | 173.5° | 179.5° |
| N16 | C10 | N9 | C8 | 179.0° | 179.5° |
| C10 | N16 | H13 | H14 | 180.0° | 180.0° |
| N22 | C21 | C23 | N24 | 39.9° | 0.1° |
| N22 | C21 | C23 | O25 | 137.0° | 180.0° |
| C21 | N22 | C17 | H11 | 179.2° | 179.8° |
| C21 | C23 | N24 | O25 | 176.7° | 179.9° |
| C21 | C23 | N24 | C1 | 176.8° | 174.9° |
| C21 | C23 | N24 | H15 | 3.2° | 5.0° |
| C10 | N9 | C8 | C13 | 28.6° | 17.4° |
| C10 | N9 | C8 | C5 | 91.6° | 137.4° |
| C10 | N9 | C8 | C14 | 150.8° | 102.8° |
| N9 | C10 | N16 | H13 | 0.0° | 180.0° |
| N9 | C10 | N16 | H14 | 180.0° | 0.0° |
| O12 | C13 | C8 | N9 | 55.7° | 48.2° |
| O12 | C13 | C8 | H3 | 119.4° | 119.7° |
| O12 | C13 | C8 | H4 | 119.4° | 119.7° |
| O12 | C13 | C8 | C5 | 64.9° | 168.4° |
| O12 | C13 | C8 | C14 | 175.1° | 71.9° |
| O12 | C13 | H3 | H4 | 121.9° | 120.5° |
| C23 | N24 | C1 | H15 | 180.0° | 179.9° |
| C23 | N24 | C1 | N6 | 178.2° | 5.4° |
| C23 | N24 | C1 | C2 | 4.2° | 174.9° |
| O25 | C23 | N24 | C1 | 6.6° | 5.2° |
| O25 | C23 | N24 | H15 | 173.4° | 174.9° |
| N24 | C1 | N6 | C2 | 177.7° | 179.7° |
| N24 | C1 | N6 | C5 | 177.6° | 179.7° |
| N24 | C1 | C2 | C3 | 178.0° | 179.7° |
| N24 | C1 | C2 | H1 | 2.0° | 0.4° |
| N9 | C8 | C13 | C5 | 120.5° | 120.1° |
| N9 | C8 | C13 | C14 | 119.4° | 120.1° |
| N9 | C8 | C5 | N6 | 6.7° | 120.5° |
| N9 | C8 | C5 | C14 | 116.5° | 119.8° |
| N9 | C8 | C5 | C4 | 174.3° | 59.6° |
| N9 | C8 | C13 | H3 | 63.7° | 71.5° |
| N9 | C8 | C13 | H4 | 175.0° | 167.9° |
| N9 | C8 | C14 | H5 | 180.0° | 179.6° |
| N9 | C8 | C14 | H6 | 60.0° | 59.5° |
| N9 | C8 | C14 | H7 | 60.0° | 60.4° |
| C13 | C8 | C5 | N6 | 114.8° | 0.1° |
| C13 | C8 | C5 | C14 | 122.0° | 119.8° |
| C13 | C8 | C5 | C4 | 64.2° | 180.0° |
| C8 | C13 | H3 | H4 | 121.9° | 120.5° |
| C13 | C8 | C14 | H5 | 58.2° | 60.0° |
| C13 | C8 | C14 | H6 | 178.2° | 180.0° |
| C13 | C8 | C14 | H7 | 61.8° | 60.0° |
| C1 | N6 | C5 | C8 | 178.4° | 180.0° |
| C1 | N6 | C5 | C4 | 0.7° | 0.1° |
| N6 | C1 | C2 | C3 | 4.5° | 0.0° |
| N6 | C1 | C2 | H1 | 175.5° | 179.9° |
| N6 | C1 | N24 | H15 | 1.8° | 174.6° |
| C5 | N6 | C1 | C2 | 4.7° | 0.0° |
| N6 | C5 | C8 | C4 | 179.0° | 179.9° |
| N6 | C5 | C8 | C14 | 123.2° | 119.7° |
| N6 | C5 | C4 | C3 | 3.4° | 0.1° |
| N6 | C5 | C4 | F7 | 179.3° | 180.0° |
| C1 | C2 | C3 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.5° | 0.0° |
| C1 | C2 | C3 | H2 | 179.5° | 179.9° |
| C2 | C1 | N24 | H15 | 175.8° | 5.1° |
| C8 | C5 | C4 | C3 | 177.6° | 180.0° |
| C8 | C5 | C4 | F7 | 1.6° | 0.1° |
| C5 | C8 | C13 | H3 | 175.8° | 48.6° |
| C5 | C8 | C13 | H4 | 54.5° | 71.9° |
| C5 | C8 | C14 | H5 | 61.9° | 59.8° |
| C5 | C8 | C14 | H6 | 58.1° | 60.2° |
| C5 | C8 | C14 | H7 | 178.1° | 179.8° |
| C14 | C8 | C5 | C4 | 57.7° | 60.2° |
| C14 | C8 | C13 | H3 | 55.7° | 168.4° |
| C14 | C8 | C13 | H4 | 65.6° | 47.8° |
| C8 | C14 | H5 | H6 | 120.0° | 120.0° |
| C8 | C14 | H5 | H7 | 120.0° | 120.0° |
| C8 | C14 | H6 | H7 | 120.0° | 120.0° |
| C5 | C4 | C3 | C2 | 3.4° | 0.1° |
| C5 | C4 | C3 | F7 | 176.0° | 179.9° |
| C5 | C4 | C3 | H2 | 176.6° | 180.0° |
| C2 | C3 | C4 | H2 | 180.0° | 179.9° |
| C2 | C3 | C4 | F7 | 179.3° | 180.0° |
| C4 | C3 | C2 | H1 | 179.5° | 179.9° |
| F7 | C4 | C3 | H2 | 0.7° | 0.1° |
| H1 | C2 | C3 | H2 | 0.5° | 0.0° |
| H5 | C14 | H6 | H7 | 120.0° | 120.0° |
| H8 | C15 | H9 | H10 | 120.0° | 119.9° |
