BU6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | F23 | sing | 1.35Å | 1.34Å | |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | S8 | sing | 1.76Å | 1.77Å | |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | CL7 | sing | 1.74Å | 1.72Å | |
| S8 | O9 | doub | 1.42Å | 1.45Å | |
| S8 | O10 | doub | 1.42Å | 1.45Å | |
| S8 | N11 | sing | 1.66Å | 1.70Å | |
| N11 | C12 | sing | 1.41Å | 1.40Å | |
| C12 | C13 | sing | 1.40Å | 1.41Å | Aromatic |
| C12 | C16 | doub | 1.36Å | 1.38Å | Aromatic |
| C13 | N14 | doub | 1.31Å | 1.33Å | Aromatic |
| N14 | N15 | sing | 1.40Å | 1.35Å | Aromatic |
| N15 | C16 | sing | 1.36Å | 1.37Å | Aromatic |
| N15 | C17 | sing | 1.47Å | 1.45Å | |
| C17 | C18 | sing | 1.53Å | 1.51Å | |
| C17 | C22 | sing | 1.53Å | 1.51Å | |
| C18 | C19 | sing | 1.53Å | 1.51Å | |
| C19 | N20 | sing | 1.47Å | 1.46Å | |
| N20 | C21 | sing | 1.47Å | 1.46Å | |
| C21 | C22 | sing | 1.53Å | 1.51Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N11 | H11 | sing | 0.97Å | 1.00Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| N20 | H20 | sing | 1.01Å | 1.00Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.4° | 120.0° |
| C1 | C2 | C3 | 118.8° | 120.0° |
| C2 | C1 | H1 | 119.8° | 120.0° |
| C1 | C2 | H2 | 120.6° | 120.0° |
| C1 | C6 | C5 | 121.3° | 120.0° |
| C1 | C6 | CL7 | 118.6° | 120.0° |
| C6 | C1 | H1 | 119.8° | 120.0° |
| C2 | C3 | C4 | 120.3° | 120.0° |
| C2 | C3 | F23 | 119.5° | 120.0° |
| C3 | C2 | H2 | 120.6° | 120.0° |
| C4 | C3 | F23 | 120.1° | 120.0° |
| C3 | C4 | C5 | 121.5° | 120.0° |
| C3 | C4 | S8 | 118.8° | 120.0° |
| C5 | C4 | S8 | 119.7° | 120.0° |
| C4 | C5 | C6 | 117.7° | 120.0° |
| C4 | C5 | H5 | 121.1° | 120.0° |
| C4 | S8 | O9 | 105.7° | 106.4° |
| C4 | S8 | O10 | 106.9° | 106.4° |
| C4 | S8 | N11 | 101.5° | 107.2° |
| C5 | C6 | CL7 | 120.2° | 119.9° |
| C6 | C5 | H5 | 121.1° | 120.0° |
| O9 | S8 | O10 | 120.7° | 123.1° |
| O9 | S8 | N11 | 108.4° | 106.4° |
| O10 | S8 | N11 | 111.7° | 106.4° |
| S8 | N11 | C12 | 119.9° | 120.0° |
| S8 | N11 | H11 | 106.8° | 120.0° |
| N11 | C12 | C13 | 124.4° | 126.1° |
| N11 | C12 | C16 | 129.6° | 126.1° |
| C12 | N11 | H11 | 106.8° | 120.0° |
| C13 | C12 | C16 | 106.0° | 107.9° |
| C12 | C13 | N14 | 111.5° | 108.3° |
| C12 | C13 | H13 | 124.3° | 125.8° |
| C12 | C16 | N15 | 104.4° | 107.5° |
| C12 | C16 | H16 | 127.8° | 126.2° |
| C13 | N14 | N15 | 103.6° | 108.4° |
| N14 | C13 | H13 | 124.3° | 125.8° |
| N14 | N15 | C16 | 114.6° | 107.9° |
| N14 | N15 | C17 | 118.0° | 126.0° |
| C16 | N15 | C17 | 127.4° | 126.1° |
| N15 | C16 | H16 | 127.8° | 126.2° |
| N15 | C17 | C18 | 112.1° | 109.5° |
| N15 | C17 | C22 | 109.3° | 109.5° |
| N15 | C17 | H17 | 108.9° | 109.6° |
| C18 | C17 | C22 | 110.3° | 109.1° |
| C17 | C18 | C19 | 109.1° | 109.3° |
| C18 | C17 | H17 | 108.1° | 109.5° |
| C17 | C18 | H181 | 109.6° | 109.5° |
| C17 | C18 | H182 | 109.5° | 109.5° |
| C17 | C22 | C21 | 109.0° | 109.3° |
| C22 | C17 | H17 | 108.1° | 109.6° |
| C17 | C22 | H221 | 109.6° | 109.5° |
| C17 | C22 | H222 | 109.6° | 109.5° |
| C18 | C19 | N20 | 109.7° | 109.5° |
| C19 | C18 | H181 | 109.5° | 109.5° |
| C19 | C18 | H182 | 109.6° | 109.5° |
| C18 | C19 | H191 | 109.4° | 109.5° |
| C18 | C19 | H192 | 109.4° | 109.5° |
| C19 | N20 | C21 | 108.7° | 111.2° |
| N20 | C19 | H191 | 109.4° | 109.4° |
| N20 | C19 | H192 | 109.4° | 109.4° |
| C19 | N20 | H20 | 109.7° | 111.0° |
| N20 | C21 | C22 | 109.4° | 109.5° |
| C21 | N20 | H20 | 109.7° | 111.0° |
| N20 | C21 | H211 | 109.5° | 109.5° |
| N20 | C21 | H212 | 109.5° | 109.5° |
| C21 | C22 | H221 | 109.6° | 109.5° |
| C21 | C22 | H222 | 109.6° | 109.5° |
| C22 | C21 | H211 | 109.5° | 109.4° |
| C22 | C21 | H212 | 109.5° | 109.4° |
| H181 | C18 | H182 | 109.5° | 109.5° |
| H221 | C22 | H222 | 109.5° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.5° |
| H211 | C21 | H212 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | F23 | 179.9° | 180.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.0° |
| C2 | C1 | C6 | CL7 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C1 | C6 | C5 | CL7 | 179.9° | 179.9° |
| C6 | C1 | C2 | H2 | 179.9° | 180.0° |
| C1 | C6 | C5 | H5 | 179.9° | 180.0° |
| C2 | C3 | C4 | F23 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C2 | C3 | C4 | S8 | 180.0° | 180.0° |
| C3 | C2 | C1 | H1 | 179.9° | 179.7° |
| C3 | C4 | C5 | S8 | 179.8° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | S8 | O9 | 47.5° | 48.6° |
| C3 | C4 | S8 | O10 | 177.3° | 178.6° |
| C3 | C4 | S8 | N11 | 65.5° | 65.0° |
| C4 | C3 | C2 | H2 | 179.8° | 180.0° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| F23 | C3 | C4 | C5 | 179.9° | 180.0° |
| F23 | C3 | C4 | S8 | 0.1° | 0.0° |
| F23 | C3 | C2 | H2 | 0.1° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | CL7 | 180.0° | 180.0° |
| C5 | C4 | S8 | O9 | 132.3° | 131.5° |
| C5 | C4 | S8 | O10 | 2.5° | 1.4° |
| C5 | C4 | S8 | N11 | 114.7° | 115.0° |
| S8 | C4 | C5 | C6 | 179.9° | 180.0° |
| C4 | S8 | O9 | O10 | 121.2° | 122.9° |
| C4 | S8 | O9 | N11 | 108.2° | 114.1° |
| C4 | S8 | O10 | N11 | 110.2° | 114.1° |
| C4 | S8 | N11 | C12 | 81.0° | 65.0° |
| S8 | C4 | C5 | H5 | 0.1° | 0.0° |
| C4 | S8 | N11 | H11 | 40.4° | 115.0° |
| C5 | C6 | C1 | H1 | 180.0° | 179.7° |
| CL7 | C6 | C1 | H1 | 0.1° | 0.2° |
| CL7 | C6 | C5 | H5 | 0.0° | 0.1° |
| O9 | S8 | O10 | N11 | 129.1° | 122.9° |
| O9 | S8 | N11 | C12 | 167.9° | 48.6° |
| O9 | S8 | N11 | H11 | 70.6° | 131.5° |
| O10 | S8 | N11 | C12 | 32.5° | 178.5° |
| O10 | S8 | N11 | H11 | 154.0° | 1.4° |
| S8 | N11 | C12 | H11 | 121.5° | 180.0° |
| S8 | N11 | C12 | C13 | 135.3° | 45.0° |
| S8 | N11 | C12 | C16 | 45.4° | 135.3° |
| N11 | C12 | C13 | C16 | 179.4° | 179.7° |
| N11 | C12 | C13 | N14 | 179.7° | 179.9° |
| N11 | C12 | C16 | N15 | 179.6° | 179.9° |
| N11 | C12 | C13 | H13 | 0.3° | 0.0° |
| N11 | C12 | C16 | H16 | 0.4° | 0.0° |
| C12 | C13 | N14 | H13 | 180.0° | 180.0° |
| C12 | C13 | N14 | N15 | 0.3° | 0.0° |
| C13 | C12 | C16 | N15 | 0.2° | 0.3° |
| C13 | C12 | N11 | H11 | 13.8° | 135.0° |
| C13 | C12 | C16 | H16 | 179.8° | 179.7° |
| C16 | C12 | C13 | N14 | 0.3° | 0.2° |
| C12 | C16 | N15 | N14 | 0.1° | 0.4° |
| C12 | C16 | N15 | H16 | 180.0° | 179.9° |
| C12 | C16 | N15 | C17 | 179.4° | 179.8° |
| C16 | C12 | N11 | H11 | 166.9° | 44.7° |
| C16 | C12 | C13 | H13 | 179.7° | 179.8° |
| C13 | N14 | N15 | C16 | 0.1° | 0.2° |
| C13 | N14 | N15 | C17 | 179.7° | 179.9° |
| N14 | N15 | C16 | C17 | 179.5° | 179.8° |
| N14 | N15 | C17 | C18 | 149.6° | 95.0° |
| N14 | N15 | C17 | C22 | 87.8° | 145.3° |
| N15 | N14 | C13 | H13 | 179.8° | 180.0° |
| N14 | N15 | C16 | H16 | 179.9° | 179.7° |
| N14 | N15 | C17 | H17 | 30.0° | 25.1° |
| C16 | N15 | C17 | C18 | 30.9° | 84.8° |
| C16 | N15 | C17 | C22 | 91.7° | 34.9° |
| C16 | N15 | C17 | H17 | 150.5° | 155.1° |
| N15 | C17 | C18 | C22 | 122.0° | 119.9° |
| N15 | C17 | C18 | H17 | 120.1° | 120.2° |
| N15 | C17 | C22 | H17 | 118.4° | 120.2° |
| N15 | C17 | C18 | C19 | 177.2° | 177.5° |
| N15 | C17 | C22 | C21 | 179.5° | 177.5° |
| C17 | N15 | C16 | H16 | 0.6° | 0.1° |
| N15 | C17 | C18 | H181 | 62.8° | 62.5° |
| N15 | C17 | C18 | H182 | 57.3° | 57.6° |
| N15 | C17 | C22 | H221 | 59.5° | 57.6° |
| N15 | C17 | C22 | H222 | 60.6° | 62.5° |
| C18 | C17 | C22 | H17 | 118.0° | 119.9° |
| C17 | C18 | C19 | H181 | 120.0° | 119.9° |
| C17 | C18 | C19 | H182 | 119.9° | 120.0° |
| C17 | C18 | C19 | N20 | 59.4° | 59.2° |
| C18 | C17 | C22 | C21 | 55.8° | 57.6° |
| C17 | C18 | H181 | H182 | 120.2° | 120.1° |
| C18 | C17 | C22 | H221 | 64.1° | 62.3° |
| C18 | C17 | C22 | H222 | 175.8° | 177.6° |
| C17 | C18 | C19 | H191 | 60.6° | 60.8° |
| C17 | C18 | C19 | H192 | 179.5° | 179.1° |
| C22 | C17 | C18 | C19 | 55.3° | 57.7° |
| C17 | C22 | C21 | N20 | 60.5° | 59.2° |
| C17 | C22 | C21 | H221 | 120.0° | 119.9° |
| C17 | C22 | C21 | H222 | 119.9° | 119.9° |
| C22 | C17 | C18 | H181 | 175.2° | 177.6° |
| C22 | C17 | C18 | H182 | 64.7° | 62.3° |
| C17 | C22 | H221 | H222 | 120.2° | 120.0° |
| C17 | C22 | C21 | H211 | 59.5° | 60.9° |
| C17 | C22 | C21 | H212 | 179.5° | 179.2° |
| C18 | C19 | N20 | H191 | 120.0° | 120.0° |
| C18 | C19 | N20 | H192 | 120.1° | 120.0° |
| C18 | C19 | N20 | C21 | 64.5° | 61.7° |
| C19 | C18 | C17 | H17 | 62.7° | 62.3° |
| C19 | C18 | H181 | H182 | 120.2° | 120.1° |
| C18 | C19 | H191 | H192 | 119.9° | 120.0° |
| C18 | C19 | N20 | H20 | 175.6° | 174.2° |
| C19 | N20 | C21 | H20 | 119.9° | 124.1° |
| C19 | N20 | C21 | C22 | 65.0° | 61.8° |
| N20 | C19 | C18 | H181 | 179.4° | 179.1° |
| N20 | C19 | C18 | H182 | 60.5° | 60.8° |
| N20 | C19 | H191 | H192 | 119.9° | 119.9° |
| C19 | N20 | C21 | H211 | 55.0° | 58.3° |
| C19 | N20 | C21 | H212 | 175.0° | 178.2° |
| N20 | C21 | C22 | H211 | 120.0° | 120.0° |
| N20 | C21 | C22 | H212 | 120.0° | 120.0° |
| N20 | C21 | C22 | H221 | 59.4° | 60.7° |
| N20 | C21 | C22 | H222 | 179.5° | 179.1° |
| C21 | N20 | C19 | H191 | 55.5° | 58.3° |
| C21 | N20 | C19 | H192 | 175.5° | 178.3° |
| N20 | C21 | H211 | H212 | 120.1° | 120.0° |
| C21 | C22 | C17 | H17 | 62.1° | 62.3° |
| C21 | C22 | H221 | H222 | 120.2° | 120.2° |
| C22 | C21 | N20 | H20 | 175.1° | 174.2° |
| C22 | C21 | H211 | H212 | 120.0° | 119.9° |
| H1 | C1 | C2 | H2 | 0.1° | 0.3° |
| H17 | C17 | C18 | H181 | 57.2° | 57.6° |
| H17 | C17 | C18 | H182 | 177.3° | 177.8° |
| H17 | C17 | C22 | H221 | 177.9° | 177.8° |
| H17 | C17 | C22 | H222 | 57.8° | 57.7° |
| H181 | C18 | C19 | H191 | 59.4° | 59.1° |
| H181 | C18 | C19 | H192 | 60.6° | 60.9° |
| H182 | C18 | C19 | H191 | 179.5° | 179.2° |
| H182 | C18 | C19 | H192 | 59.5° | 59.2° |
| H221 | C22 | C21 | H211 | 179.4° | 179.2° |
| H221 | C22 | C21 | H212 | 60.6° | 59.3° |
| H222 | C22 | C21 | H211 | 60.4° | 59.1° |
| H222 | C22 | C21 | H212 | 59.5° | 60.9° |
| H191 | C19 | N20 | H20 | 64.3° | 65.8° |
| H192 | C19 | N20 | H20 | 55.6° | 54.2° |
| H20 | N20 | C21 | H211 | 64.8° | 65.8° |
| H20 | N20 | C21 | H212 | 55.2° | 54.2° |
