BW8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O34 | C03 | doub | 1.22Å | 1.18Å | |
| C01 | N02 | sing | 1.46Å | 1.45Å | |
| C03 | N02 | sing | 1.35Å | 1.45Å | |
| C03 | C04 | sing | 1.48Å | 1.53Å | |
| C05 | C04 | doub | 1.39Å | 1.38Å | Aromatic |
| C05 | C06 | sing | 1.39Å | 1.38Å | Aromatic |
| C04 | N09 | sing | 1.33Å | 1.32Å | Aromatic |
| O10 | C06 | sing | 1.36Å | 1.40Å | |
| O10 | C11 | sing | 1.36Å | 1.40Å | |
| C12 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | C07 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| N09 | C08 | doub | 1.32Å | 1.32Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| O31 | C30 | doub | 1.21Å | 1.26Å | |
| C14 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | N18 | sing | 1.40Å | 1.45Å | |
| C07 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | F17 | sing | 1.35Å | 1.37Å | |
| N18 | C19 | sing | 1.35Å | 1.45Å | |
| O33 | C19 | doub | 1.22Å | 1.19Å | |
| O32 | C30 | sing | 1.34Å | 1.26Å | |
| C30 | C29 | sing | 1.51Å | 1.53Å | |
| C19 | N20 | sing | 1.35Å | 1.45Å | |
| N20 | C21 | sing | 1.40Å | 1.45Å | |
| C21 | C26 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.38Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C29 | S28 | sing | 1.81Å | 1.82Å | |
| C22 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | F27 | sing | 1.35Å | 1.37Å | |
| C25 | C24 | doub | 1.39Å | 1.38Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.38Å | Aromatic |
| C24 | S28 | sing | 1.76Å | 1.82Å | |
| C16 | H1 | sing | 1.08Å | 1.08Å | |
| C23 | H2 | sing | 1.08Å | 1.08Å | |
| C26 | H3 | sing | 1.08Å | 1.08Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C05 | H7 | sing | 1.08Å | 1.08Å | |
| C07 | H8 | sing | 1.08Å | 1.08Å | |
| C08 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C22 | H12 | sing | 1.08Å | 1.08Å | |
| C29 | H13 | sing | 1.09Å | 1.10Å | |
| C29 | H14 | sing | 1.09Å | 1.10Å | |
| N02 | H15 | sing | 0.97Å | 1.00Å | |
| N18 | H16 | sing | 0.97Å | 1.00Å | |
| N20 | H17 | sing | 0.97Å | 1.00Å | |
| O32 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O34 | C03 | N02 | 119.6° | 120.0° |
| O34 | C03 | C04 | 119.0° | 120.0° |
| C01 | N02 | C03 | 118.7° | 120.0° |
| N02 | C01 | H4 | 109.5° | 109.4° |
| N02 | C01 | H5 | 109.4° | 109.5° |
| N02 | C01 | H6 | 109.5° | 109.5° |
| C01 | N02 | H15 | 120.7° | 120.1° |
| N02 | C03 | C04 | 121.5° | 120.0° |
| C03 | N02 | H15 | 120.6° | 120.0° |
| C03 | C04 | C05 | 118.1° | 119.7° |
| C03 | C04 | N09 | 121.2° | 119.7° |
| C04 | C05 | C06 | 120.9° | 119.0° |
| C05 | C04 | N09 | 120.6° | 120.6° |
| C04 | C05 | H7 | 119.6° | 120.5° |
| C05 | C06 | O10 | 118.6° | 120.9° |
| C05 | C06 | C07 | 116.9° | 118.3° |
| C06 | C05 | H7 | 119.5° | 120.5° |
| C04 | N09 | C08 | 120.4° | 121.8° |
| C06 | O10 | C11 | 118.1° | 118.0° |
| O10 | C06 | C07 | 124.5° | 120.8° |
| O10 | C11 | C12 | 121.5° | 120.0° |
| O10 | C11 | C16 | 118.5° | 120.0° |
| C11 | C12 | C13 | 120.1° | 120.0° |
| C12 | C11 | C16 | 120.0° | 120.0° |
| C11 | C12 | H10 | 119.9° | 120.0° |
| C12 | C13 | C14 | 119.5° | 120.0° |
| C13 | C12 | H10 | 120.0° | 120.0° |
| C12 | C13 | H11 | 120.3° | 120.0° |
| C06 | C07 | C08 | 119.5° | 119.3° |
| C06 | C07 | H8 | 120.2° | 120.4° |
| C11 | C16 | C15 | 119.9° | 120.0° |
| C11 | C16 | H1 | 120.1° | 120.0° |
| C13 | C14 | C15 | 120.4° | 120.0° |
| C13 | C14 | N18 | 123.4° | 120.0° |
| C14 | C13 | H11 | 120.3° | 120.0° |
| N09 | C08 | C07 | 121.7° | 121.0° |
| N09 | C08 | H9 | 119.2° | 119.5° |
| C16 | C15 | C14 | 120.2° | 120.0° |
| C16 | C15 | F17 | 120.9° | 120.0° |
| C15 | C16 | H1 | 120.1° | 120.0° |
| O31 | C30 | O32 | 119.8° | 120.0° |
| O31 | C30 | C29 | 120.1° | 120.0° |
| C15 | C14 | N18 | 116.2° | 120.0° |
| C14 | C15 | F17 | 118.9° | 120.0° |
| C14 | N18 | C19 | 125.5° | 120.0° |
| C14 | N18 | H16 | 117.3° | 119.9° |
| C08 | C07 | H8 | 120.3° | 120.4° |
| C07 | C08 | H9 | 119.2° | 119.5° |
| N18 | C19 | O33 | 121.7° | 120.0° |
| N18 | C19 | N20 | 114.9° | 120.0° |
| C19 | N18 | H16 | 117.3° | 120.0° |
| O33 | C19 | N20 | 123.4° | 120.0° |
| O32 | C30 | C29 | 120.2° | 120.0° |
| C30 | O32 | H18 | 109.5° | 117.0° |
| C30 | C29 | S28 | 109.1° | 109.5° |
| C30 | C29 | H13 | 109.6° | 109.5° |
| C30 | C29 | H14 | 109.6° | 109.5° |
| C19 | N20 | C21 | 126.7° | 120.0° |
| C19 | N20 | H17 | 116.7° | 120.0° |
| N20 | C21 | C26 | 122.1° | 120.0° |
| N20 | C21 | C22 | 117.9° | 120.0° |
| C21 | N20 | H17 | 116.6° | 120.0° |
| C26 | C21 | C22 | 119.9° | 120.0° |
| C21 | C26 | C25 | 120.2° | 120.0° |
| C21 | C26 | H3 | 119.9° | 120.0° |
| C21 | C22 | C23 | 120.1° | 120.0° |
| C21 | C22 | H12 | 119.9° | 119.9° |
| C26 | C25 | F27 | 119.9° | 120.0° |
| C26 | C25 | C24 | 119.6° | 120.0° |
| C25 | C26 | H3 | 119.9° | 120.0° |
| C29 | S28 | C24 | 107.5° | 103.0° |
| S28 | C29 | H13 | 109.6° | 109.5° |
| S28 | C29 | H14 | 109.6° | 109.4° |
| C22 | C23 | C24 | 119.9° | 120.1° |
| C22 | C23 | H2 | 120.1° | 120.0° |
| C23 | C22 | H12 | 120.0° | 120.0° |
| F27 | C25 | C24 | 120.5° | 120.0° |
| C25 | C24 | C23 | 120.4° | 119.9° |
| C25 | C24 | S28 | 120.4° | 120.0° |
| C23 | C24 | S28 | 119.2° | 120.1° |
| C24 | C23 | H2 | 120.1° | 120.0° |
| H4 | C01 | H5 | 109.5° | 109.5° |
| H4 | C01 | H6 | 109.5° | 109.5° |
| H5 | C01 | H6 | 109.5° | 109.5° |
| H13 | C29 | H14 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O34 | C03 | N02 | C01 | 0.1° | 0.0° |
| O34 | C03 | N02 | C04 | 179.9° | 180.0° |
| O34 | C03 | C04 | C05 | 1.2° | 0.3° |
| O34 | C03 | C04 | N09 | 178.8° | 180.0° |
| O34 | C03 | N02 | H15 | 179.9° | 180.0° |
| C01 | N02 | C03 | H15 | 180.0° | 180.0° |
| C01 | N02 | C03 | C04 | 180.0° | 180.0° |
| N02 | C01 | H4 | H5 | 120.0° | 120.0° |
| N02 | C01 | H4 | H6 | 120.0° | 120.0° |
| N02 | C01 | H5 | H6 | 120.0° | 120.0° |
| N02 | C03 | C04 | C05 | 178.9° | 179.7° |
| N02 | C03 | C04 | N09 | 1.1° | 0.0° |
| C03 | N02 | C01 | H4 | 180.0° | 60.0° |
| C03 | N02 | C01 | H5 | 60.0° | 60.0° |
| C03 | N02 | C01 | H6 | 60.0° | 180.0° |
| C03 | C04 | C05 | N09 | 180.0° | 179.7° |
| C03 | C04 | C05 | C06 | 179.4° | 180.0° |
| C03 | C04 | N09 | C08 | 179.9° | 179.8° |
| C03 | C04 | C05 | H7 | 0.6° | 0.1° |
| C04 | C03 | N02 | H15 | 0.0° | 0.0° |
| C04 | C05 | C06 | H7 | 180.0° | 179.9° |
| C04 | C05 | C06 | O10 | 179.2° | 180.0° |
| C04 | C05 | C06 | C07 | 1.1° | 0.0° |
| C05 | C04 | N09 | C08 | 0.1° | 0.5° |
| C06 | C05 | C04 | N09 | 0.7° | 0.3° |
| C05 | C06 | O10 | C07 | 178.0° | 180.0° |
| C05 | C06 | O10 | C11 | 148.9° | 5.0° |
| C05 | C06 | C07 | C08 | 1.0° | 0.0° |
| C05 | C06 | C07 | H8 | 179.0° | 180.0° |
| C04 | N09 | C08 | C07 | 0.0° | 0.5° |
| N09 | C04 | C05 | H7 | 179.3° | 179.8° |
| C04 | N09 | C08 | H9 | 179.9° | 179.7° |
| C06 | O10 | C11 | C12 | 70.5° | 105.3° |
| C06 | O10 | C11 | C16 | 112.5° | 75.3° |
| O10 | C06 | C07 | C08 | 179.0° | 180.0° |
| O10 | C06 | C05 | H7 | 0.7° | 0.0° |
| O10 | C06 | C07 | H8 | 1.0° | 0.0° |
| O10 | C11 | C12 | C16 | 176.9° | 179.4° |
| O10 | C11 | C12 | C13 | 178.3° | 179.8° |
| C11 | O10 | C06 | C07 | 33.1° | 175.0° |
| O10 | C11 | C16 | C15 | 178.5° | 180.0° |
| O10 | C11 | C16 | H1 | 1.5° | 0.1° |
| O10 | C11 | C12 | H10 | 1.7° | 0.6° |
| C11 | C12 | C13 | H10 | 180.0° | 179.2° |
| C11 | C12 | C13 | C14 | 0.6° | 0.6° |
| C12 | C11 | C16 | C15 | 1.5° | 0.6° |
| C12 | C11 | C16 | H1 | 178.5° | 179.5° |
| C11 | C12 | C13 | H11 | 179.3° | 179.5° |
| C13 | C12 | C11 | C16 | 1.4° | 0.8° |
| C12 | C13 | C14 | H11 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.1° | 0.0° |
| C12 | C13 | C14 | N18 | 179.9° | 179.7° |
| C06 | C07 | C08 | N09 | 0.5° | 0.2° |
| C06 | C07 | C08 | H8 | 180.0° | 180.0° |
| C07 | C06 | C05 | H7 | 178.9° | 180.0° |
| C06 | C07 | C08 | H9 | 179.5° | 180.0° |
| C11 | C16 | C15 | H1 | 180.0° | 179.9° |
| C11 | C16 | C15 | C14 | 0.8° | 0.0° |
| C11 | C16 | C15 | F17 | 179.3° | 180.0° |
| C16 | C11 | C12 | H10 | 178.6° | 180.0° |
| C13 | C14 | C15 | C16 | 0.0° | 0.3° |
| C13 | C14 | C15 | N18 | 179.9° | 179.7° |
| C13 | C14 | C15 | F17 | 179.9° | 179.7° |
| C13 | C14 | N18 | C19 | 33.8° | 24.8° |
| C14 | C13 | C12 | H10 | 179.4° | 179.8° |
| C13 | C14 | N18 | H16 | 146.3° | 155.3° |
| N09 | C08 | C07 | H9 | 180.0° | 179.8° |
| N09 | C08 | C07 | H8 | 179.5° | 179.8° |
| C16 | C15 | C14 | F17 | 179.9° | 180.0° |
| C16 | C15 | C14 | N18 | 179.8° | 180.0° |
| O31 | C30 | O32 | C29 | 179.9° | 180.0° |
| O31 | C30 | C29 | S28 | 122.7° | 0.0° |
| O31 | C30 | C29 | H13 | 117.4° | 120.0° |
| O31 | C30 | C29 | H14 | 2.7° | 120.0° |
| O31 | C30 | O32 | H18 | 0.0° | 0.0° |
| C15 | C14 | N18 | C19 | 146.4° | 155.5° |
| C14 | C15 | C16 | H1 | 179.2° | 179.9° |
| C15 | C14 | C13 | H11 | 180.0° | 180.0° |
| C15 | C14 | N18 | H16 | 33.6° | 24.5° |
| N18 | C14 | C15 | F17 | 0.1° | 0.0° |
| C14 | N18 | C19 | H16 | 180.0° | 179.9° |
| C14 | N18 | C19 | O33 | 0.6° | 5.6° |
| C14 | N18 | C19 | N20 | 179.8° | 174.2° |
| N18 | C14 | C13 | H11 | 0.1° | 0.2° |
| F17 | C15 | C16 | H1 | 0.7° | 0.0° |
| N18 | C19 | O33 | N20 | 179.6° | 179.9° |
| N18 | C19 | N20 | C21 | 179.1° | 174.7° |
| N18 | C19 | N20 | H17 | 0.9° | 5.2° |
| O33 | C19 | N20 | C21 | 1.3° | 5.4° |
| O33 | C19 | N18 | H16 | 179.4° | 174.3° |
| O33 | C19 | N20 | H17 | 178.7° | 174.7° |
| O32 | C30 | C29 | S28 | 57.3° | 180.0° |
| O32 | C30 | C29 | H13 | 62.7° | 60.0° |
| O32 | C30 | C29 | H14 | 177.2° | 60.0° |
| C30 | C29 | S28 | H13 | 120.0° | 120.0° |
| C30 | C29 | S28 | H14 | 119.9° | 120.0° |
| C30 | C29 | S28 | C24 | 47.0° | 180.0° |
| C30 | C29 | H13 | H14 | 120.2° | 120.0° |
| C29 | C30 | O32 | H18 | 180.0° | 180.0° |
| C19 | N20 | C21 | H17 | 180.0° | 179.9° |
| C19 | N20 | C21 | C26 | 11.5° | 34.8° |
| C19 | N20 | C21 | C22 | 170.4° | 145.6° |
| N20 | C19 | N18 | H16 | 0.2° | 5.8° |
| N20 | C21 | C26 | C22 | 178.1° | 179.7° |
| N20 | C21 | C26 | C25 | 179.2° | 180.0° |
| N20 | C21 | C22 | C23 | 179.3° | 180.0° |
| N20 | C21 | C26 | H3 | 0.8° | 0.0° |
| N20 | C21 | C22 | H12 | 0.7° | 0.3° |
| C21 | C26 | C25 | H3 | 180.0° | 179.9° |
| C26 | C21 | C22 | C23 | 1.1° | 0.3° |
| C21 | C26 | C25 | F27 | 179.5° | 180.0° |
| C21 | C26 | C25 | C24 | 0.7° | 0.1° |
| C26 | C21 | C22 | H12 | 178.9° | 180.0° |
| C26 | C21 | N20 | H17 | 168.5° | 145.1° |
| C22 | C21 | C26 | C25 | 1.1° | 0.4° |
| C21 | C22 | C23 | H12 | 180.0° | 179.6° |
| C21 | C22 | C23 | C24 | 0.7° | 0.0° |
| C21 | C22 | C23 | H2 | 179.3° | 180.0° |
| C22 | C21 | C26 | H3 | 178.9° | 179.7° |
| C22 | C21 | N20 | H17 | 9.7° | 34.6° |
| C26 | C25 | F27 | C24 | 179.8° | 179.9° |
| C26 | C25 | C24 | C23 | 0.3° | 0.3° |
| C26 | C25 | C24 | S28 | 179.9° | 180.0° |
| C29 | S28 | C24 | C25 | 64.9° | 179.7° |
| C29 | S28 | C24 | C23 | 114.7° | 0.0° |
| S28 | C29 | H13 | H14 | 120.2° | 119.9° |
| C22 | C23 | C24 | C25 | 0.3° | 0.3° |
| C22 | C23 | C24 | H2 | 180.0° | 180.0° |
| C22 | C23 | C24 | S28 | 179.9° | 180.0° |
| F27 | C25 | C24 | C23 | 179.9° | 179.7° |
| F27 | C25 | C24 | S28 | 0.2° | 0.1° |
| F27 | C25 | C26 | H3 | 0.6° | 0.1° |
| C25 | C24 | C23 | S28 | 179.6° | 179.7° |
| C25 | C24 | C23 | H2 | 179.7° | 179.7° |
| C24 | C25 | C26 | H3 | 179.3° | 180.0° |
| C24 | C23 | C22 | H12 | 179.3° | 179.7° |
| S28 | C24 | C23 | H2 | 0.0° | 0.0° |
| C24 | S28 | C29 | H13 | 167.0° | 60.0° |
| C24 | S28 | C29 | H14 | 72.9° | 60.0° |
| H2 | C23 | C22 | H12 | 0.7° | 0.3° |
| H4 | C01 | H5 | H6 | 120.0° | 120.0° |
| H4 | C01 | N02 | H15 | 0.0° | 120.0° |
| H5 | C01 | N02 | H15 | 120.0° | 120.0° |
| H6 | C01 | N02 | H15 | 120.0° | 0.0° |
| H8 | C07 | C08 | H9 | 0.5° | 0.0° |
| H10 | C12 | C13 | H11 | 0.7° | 0.3° |
