B8Z
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C12 | doub | 1.35Å | 1.39Å | Aromatic |
| C11 | C09 | sing | 1.47Å | 1.52Å | |
| C11 | N24 | sing | 1.34Å | 1.44Å | Aromatic |
| C12 | S13 | sing | 1.71Å | 1.74Å | Aromatic |
| C14 | C15 | sing | 1.51Å | 1.57Å | |
| C14 | N24 | doub | 1.29Å | 1.33Å | Aromatic |
| C14 | S13 | sing | 1.71Å | 1.79Å | Aromatic |
| C15 | O16 | sing | 1.43Å | 1.47Å | |
| C17 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C23 | sing | 1.39Å | 1.41Å | Aromatic |
| C17 | O16 | sing | 1.36Å | 1.38Å | |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.41Å | Aromatic |
| C20 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | F21 | sing | 1.35Å | 1.32Å | |
| C22 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C01 | O02 | sing | 1.43Å | 1.63Å | |
| C03 | C04 | doub | 1.38Å | 1.43Å | Aromatic |
| C03 | C28 | sing | 1.40Å | 1.39Å | Aromatic |
| C03 | O02 | sing | 1.36Å | 1.38Å | |
| C04 | C05 | sing | 1.41Å | 1.41Å | Aromatic |
| C05 | C26 | doub | 1.40Å | 1.39Å | Aromatic |
| C05 | N06 | sing | 1.35Å | 1.46Å | Aromatic |
| C07 | N06 | doub | 1.29Å | 1.31Å | Aromatic |
| C07 | N08 | sing | 1.39Å | 1.43Å | |
| C07 | S25 | sing | 1.76Å | 1.87Å | Aromatic |
| C09 | N08 | sing | 1.35Å | 1.46Å | |
| C09 | O10 | doub | 1.22Å | 1.22Å | |
| C26 | C27 | sing | 1.39Å | 1.41Å | Aromatic |
| C26 | S25 | sing | 1.76Å | 1.78Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.40Å | Aromatic |
| C28 | O29 | sing | 1.36Å | 1.45Å | |
| O29 | C30 | sing | 1.43Å | 1.66Å | |
| C12 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C18 | H4 | sing | 1.08Å | 1.08Å | |
| C19 | H5 | sing | 1.08Å | 1.08Å | |
| C22 | H6 | sing | 1.08Å | 1.08Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C04 | H10 | sing | 1.08Å | 1.08Å | |
| C23 | H11 | sing | 1.08Å | 1.08Å | |
| C27 | H12 | sing | 1.08Å | 1.08Å | |
| C30 | H13 | sing | 1.09Å | 1.10Å | |
| C30 | H14 | sing | 1.09Å | 1.10Å | |
| C30 | H15 | sing | 1.09Å | 1.10Å | |
| N08 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | C09 | 127.2° | 123.2° |
| C12 | C11 | N24 | 112.3° | 113.7° |
| C11 | C12 | S13 | 111.7° | 108.8° |
| C11 | C12 | H1 | 124.1° | 125.6° |
| C09 | C11 | N24 | 119.5° | 123.1° |
| C11 | C09 | N08 | 126.0° | 120.0° |
| C11 | C09 | O10 | 115.5° | 120.0° |
| C11 | N24 | C14 | 113.2° | 115.7° |
| C12 | S13 | C14 | 90.2° | 91.1° |
| S13 | C12 | H1 | 124.2° | 125.6° |
| C15 | C14 | N24 | 125.7° | 124.7° |
| C15 | C14 | S13 | 122.0° | 124.7° |
| C14 | C15 | O16 | 108.3° | 109.5° |
| C14 | C15 | H2 | 109.8° | 109.5° |
| C14 | C15 | H3 | 109.7° | 109.5° |
| N24 | C14 | S13 | 112.2° | 110.6° |
| C15 | O16 | C17 | 118.6° | 117.0° |
| O16 | C15 | H2 | 109.7° | 109.4° |
| O16 | C15 | H3 | 109.8° | 109.4° |
| C18 | C17 | C23 | 118.4° | 119.9° |
| C18 | C17 | O16 | 121.0° | 120.0° |
| C17 | C18 | C19 | 120.8° | 120.0° |
| C17 | C18 | H4 | 119.6° | 119.9° |
| C23 | C17 | O16 | 120.6° | 120.1° |
| C17 | C23 | C22 | 121.9° | 120.0° |
| C17 | C23 | H11 | 119.0° | 120.0° |
| C18 | C19 | C20 | 119.3° | 120.0° |
| C19 | C18 | H4 | 119.6° | 120.1° |
| C18 | C19 | H5 | 120.4° | 120.0° |
| C19 | C20 | C22 | 120.9° | 120.1° |
| C19 | C20 | F21 | 120.3° | 120.0° |
| C20 | C19 | H5 | 120.4° | 120.0° |
| C22 | C20 | F21 | 118.8° | 119.9° |
| C20 | C22 | C23 | 118.7° | 120.0° |
| C20 | C22 | H6 | 120.6° | 120.0° |
| C23 | C22 | H6 | 120.7° | 119.9° |
| C22 | C23 | H11 | 119.1° | 120.0° |
| C01 | O02 | C03 | 112.1° | 117.0° |
| O02 | C01 | H7 | 109.5° | 109.5° |
| O02 | C01 | H8 | 109.5° | 109.4° |
| O02 | C01 | H9 | 109.5° | 109.5° |
| C04 | C03 | C28 | 120.9° | 120.5° |
| C04 | C03 | O02 | 123.9° | 119.8° |
| C03 | C04 | C05 | 120.6° | 120.5° |
| C03 | C04 | H10 | 119.7° | 119.7° |
| C28 | C03 | O02 | 115.0° | 119.8° |
| C03 | C28 | C27 | 118.1° | 119.8° |
| C03 | C28 | O29 | 120.0° | 120.1° |
| C04 | C05 | C26 | 117.9° | 118.5° |
| C04 | C05 | N06 | 124.1° | 128.6° |
| C05 | C04 | H10 | 119.7° | 119.8° |
| C26 | C05 | N06 | 118.0° | 112.8° |
| C05 | C26 | C27 | 121.2° | 120.5° |
| C05 | C26 | S25 | 106.0° | 108.4° |
| C05 | N06 | C07 | 114.1° | 117.9° |
| N06 | C07 | N08 | 132.9° | 124.8° |
| N06 | C07 | S25 | 108.8° | 110.4° |
| N08 | C07 | S25 | 117.8° | 124.9° |
| C07 | N08 | C09 | 127.3° | 119.9° |
| C07 | N08 | H16 | 116.3° | 120.0° |
| C07 | S25 | C26 | 92.8° | 90.4° |
| N08 | C09 | O10 | 118.4° | 120.1° |
| C09 | N08 | H16 | 116.4° | 120.0° |
| C27 | C26 | S25 | 132.8° | 131.1° |
| C26 | C27 | C28 | 121.3° | 120.2° |
| C26 | C27 | H12 | 119.4° | 119.9° |
| C27 | C28 | O29 | 121.8° | 120.0° |
| C28 | C27 | H12 | 119.3° | 119.9° |
| C28 | O29 | C30 | 113.1° | 117.0° |
| O29 | C30 | H13 | 109.5° | 109.5° |
| O29 | C30 | H14 | 109.5° | 109.5° |
| O29 | C30 | H15 | 109.5° | 109.4° |
| H2 | C15 | H3 | 109.5° | 109.4° |
| H7 | C01 | H8 | 109.5° | 109.5° |
| H7 | C01 | H9 | 109.4° | 109.5° |
| H8 | C01 | H9 | 109.5° | 109.5° |
| H13 | C30 | H14 | 109.5° | 109.5° |
| H13 | C30 | H15 | 109.5° | 109.5° |
| H14 | C30 | H15 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | C09 | N24 | 167.5° | 179.7° |
| C11 | C12 | S13 | H1 | 180.0° | 180.0° |
| C12 | C11 | N24 | C14 | 7.0° | 0.0° |
| C11 | C12 | S13 | C14 | 2.9° | 0.4° |
| C12 | C11 | C09 | N08 | 164.6° | 180.0° |
| C12 | C11 | C09 | O10 | 9.7° | 0.1° |
| C09 | C11 | C12 | S13 | 174.3° | 180.0° |
| C09 | C11 | N24 | C14 | 176.3° | 179.8° |
| C11 | C09 | N08 | C07 | 172.6° | 179.9° |
| C11 | C09 | N08 | O10 | 174.2° | 179.9° |
| C09 | C11 | C12 | H1 | 5.7° | 0.0° |
| C11 | C09 | N08 | H16 | 7.4° | 0.0° |
| N24 | C11 | C12 | S13 | 6.1° | 0.3° |
| C11 | N24 | C14 | C15 | 178.7° | 180.0° |
| C11 | N24 | C14 | S13 | 4.7° | 0.3° |
| N24 | C11 | C09 | N08 | 2.9° | 0.3° |
| N24 | C11 | C09 | O10 | 177.2° | 179.7° |
| N24 | C11 | C12 | H1 | 173.9° | 179.7° |
| C12 | S13 | C14 | C15 | 177.8° | 179.9° |
| C12 | S13 | C14 | N24 | 1.1° | 0.4° |
| C15 | C14 | N24 | S13 | 176.6° | 179.7° |
| C14 | C15 | O16 | H2 | 119.8° | 120.0° |
| C14 | C15 | O16 | H3 | 119.8° | 120.0° |
| C14 | C15 | O16 | C17 | 179.7° | 180.0° |
| C14 | C15 | H2 | H3 | 120.5° | 120.1° |
| N24 | C14 | C15 | O16 | 74.1° | 90.0° |
| N24 | C14 | C15 | H2 | 45.7° | 150.0° |
| N24 | C14 | C15 | H3 | 166.1° | 30.0° |
| S13 | C14 | C15 | O16 | 102.2° | 90.3° |
| C14 | S13 | C12 | H1 | 177.1° | 179.6° |
| S13 | C14 | C15 | H2 | 138.0° | 29.7° |
| S13 | C14 | C15 | H3 | 17.7° | 149.7° |
| C15 | O16 | C17 | C18 | 148.4° | 180.0° |
| C15 | O16 | C17 | C23 | 31.6° | 0.3° |
| O16 | C15 | H2 | H3 | 120.5° | 119.9° |
| C18 | C17 | C23 | O16 | 180.0° | 179.7° |
| C17 | C18 | C19 | H4 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.1° | 0.0° |
| C18 | C17 | C23 | C22 | 0.3° | 0.1° |
| C17 | C18 | C19 | H5 | 179.9° | 180.0° |
| C18 | C17 | C23 | H11 | 179.7° | 180.0° |
| C23 | C17 | C18 | C19 | 0.1° | 0.0° |
| C17 | C23 | C22 | C20 | 0.3° | 0.0° |
| C17 | C23 | C22 | H11 | 180.0° | 180.0° |
| C23 | C17 | C18 | H4 | 180.0° | 180.0° |
| C17 | C23 | C22 | H6 | 179.7° | 179.9° |
| O16 | C17 | C18 | C19 | 179.9° | 179.7° |
| O16 | C17 | C23 | C22 | 179.7° | 179.7° |
| C17 | O16 | C15 | H2 | 59.9° | 60.0° |
| C17 | O16 | C15 | H3 | 60.5° | 59.9° |
| O16 | C17 | C18 | H4 | 0.1° | 0.4° |
| O16 | C17 | C23 | H11 | 0.3° | 0.3° |
| C18 | C19 | C20 | H5 | 180.0° | 179.9° |
| C18 | C19 | C20 | C22 | 0.0° | 0.0° |
| C18 | C19 | C20 | F21 | 179.4° | 179.9° |
| C19 | C20 | C22 | F21 | 179.4° | 180.0° |
| C19 | C20 | C22 | C23 | 0.2° | 0.0° |
| C20 | C19 | C18 | H4 | 179.9° | 179.9° |
| C19 | C20 | C22 | H6 | 179.9° | 180.0° |
| C20 | C22 | C23 | H6 | 180.0° | 180.0° |
| C22 | C20 | C19 | H5 | 180.0° | 180.0° |
| C20 | C22 | C23 | H11 | 179.7° | 180.0° |
| F21 | C20 | C22 | C23 | 179.6° | 180.0° |
| F21 | C20 | C19 | H5 | 0.6° | 0.0° |
| F21 | C20 | C22 | H6 | 0.5° | 0.0° |
| C01 | O02 | C03 | C04 | 74.5° | 0.0° |
| C01 | O02 | C03 | C28 | 100.0° | 179.7° |
| O02 | C01 | H7 | H8 | 120.0° | 120.0° |
| O02 | C01 | H7 | H9 | 120.0° | 120.0° |
| O02 | C01 | H8 | H9 | 120.0° | 120.0° |
| C04 | C03 | C28 | O02 | 174.7° | 179.7° |
| C03 | C04 | C05 | H10 | 180.0° | 180.0° |
| C03 | C04 | C05 | C26 | 1.3° | 0.0° |
| C03 | C04 | C05 | N06 | 178.7° | 180.0° |
| C04 | C03 | C28 | C27 | 2.0° | 0.0° |
| C04 | C03 | C28 | O29 | 178.6° | 180.0° |
| C28 | C03 | C04 | C05 | 2.2° | 0.0° |
| C03 | C28 | C27 | C26 | 0.9° | 0.0° |
| C03 | C28 | C27 | O29 | 179.4° | 180.0° |
| C03 | C28 | O29 | C30 | 177.4° | 180.0° |
| C28 | C03 | C04 | H10 | 177.8° | 180.0° |
| C03 | C28 | C27 | H12 | 179.1° | 180.0° |
| O02 | C03 | C04 | C05 | 176.4° | 179.8° |
| O02 | C03 | C28 | C27 | 176.7° | 179.8° |
| O02 | C03 | C28 | O29 | 3.9° | 0.2° |
| C03 | O02 | C01 | H7 | 180.0° | 180.0° |
| C03 | O02 | C01 | H8 | 60.0° | 60.0° |
| C03 | O02 | C01 | H9 | 60.0° | 60.0° |
| O02 | C03 | C04 | H10 | 3.6° | 0.3° |
| C04 | C05 | C26 | N06 | 179.9° | 180.0° |
| C04 | C05 | N06 | C07 | 176.7° | 180.0° |
| C04 | C05 | C26 | C27 | 0.2° | 0.0° |
| C04 | C05 | C26 | S25 | 179.6° | 180.0° |
| C26 | C05 | N06 | C07 | 3.3° | 0.0° |
| C05 | C26 | S25 | C07 | 2.6° | 0.0° |
| C05 | C26 | C27 | S25 | 179.8° | 179.9° |
| C05 | C26 | C27 | C28 | 0.0° | 0.0° |
| C26 | C05 | C04 | H10 | 178.8° | 180.0° |
| C05 | C26 | C27 | H12 | 179.9° | 180.0° |
| C05 | N06 | C07 | N08 | 176.6° | 179.9° |
| C05 | N06 | C07 | S25 | 5.0° | 0.0° |
| N06 | C05 | C26 | C27 | 179.7° | 180.0° |
| N06 | C05 | C26 | S25 | 0.4° | 0.1° |
| N06 | C05 | C04 | H10 | 1.3° | 0.0° |
| N06 | C07 | N08 | S25 | 171.1° | 179.9° |
| N06 | C07 | N08 | C09 | 159.7° | 180.0° |
| N06 | C07 | S25 | C26 | 4.6° | 0.0° |
| N06 | C07 | N08 | H16 | 20.3° | 0.0° |
| C07 | N08 | C09 | H16 | 180.0° | 180.0° |
| C07 | N08 | C09 | O10 | 1.7° | 0.0° |
| N08 | C07 | S25 | C26 | 177.6° | 180.0° |
| S25 | C07 | N08 | C09 | 29.3° | 0.1° |
| C07 | S25 | C26 | C27 | 177.6° | 180.0° |
| S25 | C07 | N08 | H16 | 150.7° | 180.0° |
| O10 | C09 | N08 | H16 | 178.4° | 180.0° |
| C26 | C27 | C28 | H12 | 180.0° | 180.0° |
| C26 | C27 | C28 | O29 | 179.7° | 180.0° |
| S25 | C26 | C27 | C28 | 179.7° | 180.0° |
| S25 | C26 | C27 | H12 | 0.3° | 0.0° |
| C27 | C28 | O29 | C30 | 2.0° | 0.0° |
| O29 | C28 | C27 | H12 | 0.3° | 0.0° |
| C28 | O29 | C30 | H13 | 180.0° | 60.0° |
| C28 | O29 | C30 | H14 | 60.0° | 60.0° |
| C28 | O29 | C30 | H15 | 60.0° | 180.0° |
| O29 | C30 | H13 | H14 | 120.0° | 120.1° |
| O29 | C30 | H13 | H15 | 120.0° | 120.0° |
| O29 | C30 | H14 | H15 | 120.0° | 120.0° |
| H4 | C18 | C19 | H5 | 0.1° | 0.0° |
| H6 | C22 | C23 | H11 | 0.3° | 0.1° |
| H7 | C01 | H8 | H9 | 120.0° | 120.0° |
| H13 | C30 | H14 | H15 | 120.0° | 120.0° |
