A1BBV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O2 | sing | 1.43Å | 1.43Å | |
| N32 | C31 | trip | 1.14Å | 1.14Å | |
| C31 | C30 | sing | 1.43Å | 1.44Å | |
| C30 | C29 | doub | 1.40Å | 1.40Å | Aromatic |
| C30 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C29 | C28 | sing | 1.38Å | 1.38Å | Aromatic |
| O2 | C3 | sing | 1.36Å | 1.38Å | |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C28 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| N8 | C6 | sing | 1.35Å | 1.35Å | |
| N8 | C9 | sing | 1.40Å | 1.42Å | |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| C16 | C17 | sing | 1.51Å | 1.51Å | |
| C18 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | O7 | doub | 1.21Å | 1.22Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | N13 | sing | 1.40Å | 1.39Å | |
| C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | N13 | sing | 1.47Å | 1.47Å | |
| N13 | C19 | sing | 1.35Å | 1.35Å | |
| C26 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C21 | sing | 1.40Å | 1.40Å | Aromatic |
| C19 | C21 | sing | 1.48Å | 1.50Å | |
| C19 | O20 | doub | 1.22Å | 1.22Å | |
| C25 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | doub | 1.40Å | 1.40Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.08Å | 1.08Å | |
| C24 | H7 | sing | 1.08Å | 1.08Å | |
| C26 | H8 | sing | 1.08Å | 1.08Å | |
| C28 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| N8 | H13 | sing | 0.97Å | 1.00Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.08Å | 1.08Å | |
| C23 | H20 | sing | 1.08Å | 1.08Å | |
| C25 | H21 | sing | 1.08Å | 1.08Å | |
| C27 | H22 | sing | 1.08Å | 1.08Å | |
| C29 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O2 | C3 | 115.5° | 117.0° |
| O2 | C1 | H10 | 109.5° | 109.5° |
| O2 | C1 | H11 | 109.5° | 109.5° |
| O2 | C1 | H12 | 109.4° | 109.5° |
| N32 | C31 | C30 | 176.6° | 179.9° |
| C31 | C30 | C29 | 119.2° | 120.3° |
| C31 | C30 | C3 | 121.6° | 120.2° |
| C29 | C30 | C3 | 119.1° | 119.6° |
| C30 | C29 | C28 | 120.3° | 120.0° |
| C30 | C29 | H23 | 119.8° | 120.0° |
| C30 | C3 | O2 | 120.1° | 120.1° |
| C30 | C3 | C4 | 121.1° | 119.7° |
| C29 | C28 | C27 | 120.2° | 120.3° |
| C29 | C28 | H9 | 119.9° | 119.9° |
| C28 | C29 | H23 | 119.9° | 120.0° |
| O2 | C3 | C4 | 118.8° | 120.2° |
| C3 | C4 | C27 | 118.2° | 120.1° |
| C3 | C4 | C5 | 120.9° | 119.9° |
| C28 | C27 | C4 | 121.1° | 120.4° |
| C27 | C28 | H9 | 119.9° | 119.8° |
| C28 | C27 | H22 | 119.4° | 119.8° |
| C27 | C4 | C5 | 120.8° | 120.0° |
| C4 | C27 | H22 | 119.4° | 119.7° |
| C4 | C5 | C6 | 113.1° | 109.5° |
| C4 | C5 | H1 | 108.5° | 109.5° |
| C4 | C5 | H2 | 108.5° | 109.5° |
| C5 | C6 | N8 | 114.4° | 120.0° |
| C5 | C6 | O7 | 121.4° | 120.0° |
| C6 | C5 | H1 | 108.6° | 109.5° |
| C6 | C5 | H2 | 108.6° | 109.5° |
| C6 | N8 | C9 | 128.1° | 120.0° |
| N8 | C6 | O7 | 124.1° | 120.0° |
| C6 | N8 | H13 | 115.9° | 120.0° |
| N8 | C9 | C18 | 118.7° | 120.0° |
| N8 | C9 | C10 | 121.6° | 120.0° |
| C9 | N8 | H13 | 115.9° | 120.0° |
| C15 | C16 | C17 | 112.0° | 110.5° |
| C16 | C15 | C14 | 115.0° | 108.9° |
| C16 | C15 | H4 | 108.1° | 109.6° |
| C16 | C15 | H5 | 108.1° | 109.7° |
| C15 | C16 | H17 | 108.9° | 109.3° |
| C15 | C16 | H18 | 108.9° | 109.3° |
| C16 | C17 | C18 | 122.1° | 118.9° |
| C16 | C17 | C12 | 118.4° | 121.5° |
| C17 | C16 | H17 | 108.8° | 109.3° |
| C17 | C16 | H18 | 108.8° | 109.3° |
| C9 | C18 | C17 | 120.3° | 120.3° |
| C18 | C9 | C10 | 119.6° | 120.0° |
| C9 | C18 | H19 | 119.8° | 119.9° |
| C18 | C17 | C12 | 119.3° | 119.6° |
| C17 | C18 | H19 | 119.8° | 119.8° |
| C15 | C14 | N13 | 113.1° | 107.8° |
| C14 | C15 | H4 | 108.1° | 109.6° |
| C14 | C15 | H5 | 108.1° | 109.6° |
| C15 | C14 | H15 | 108.6° | 109.8° |
| C15 | C14 | H16 | 108.6° | 109.8° |
| C9 | C10 | C11 | 120.4° | 119.8° |
| C9 | C10 | H3 | 119.8° | 120.1° |
| C17 | C12 | N13 | 117.5° | 120.8° |
| C17 | C12 | C11 | 120.7° | 120.1° |
| C10 | C11 | C12 | 119.7° | 120.1° |
| C11 | C10 | H3 | 119.8° | 120.1° |
| C10 | C11 | H14 | 120.2° | 120.0° |
| N13 | C12 | C11 | 121.7° | 119.0° |
| C12 | N13 | C14 | 116.5° | 118.9° |
| C12 | N13 | C19 | 125.1° | 120.6° |
| C12 | C11 | H14 | 120.2° | 119.9° |
| C14 | N13 | C19 | 118.4° | 120.5° |
| N13 | C14 | H15 | 108.6° | 109.8° |
| N13 | C14 | H16 | 108.6° | 109.8° |
| N13 | C19 | C21 | 117.7° | 120.0° |
| N13 | C19 | O20 | 121.7° | 120.0° |
| C25 | C26 | C21 | 120.4° | 119.8° |
| C26 | C25 | C24 | 120.3° | 120.1° |
| C25 | C26 | H8 | 119.8° | 120.0° |
| C26 | C25 | H21 | 119.8° | 119.9° |
| C26 | C21 | C19 | 120.3° | 120.1° |
| C26 | C21 | C22 | 118.7° | 119.7° |
| C21 | C26 | H8 | 119.8° | 120.1° |
| C21 | C19 | O20 | 120.6° | 120.0° |
| C19 | C21 | C22 | 120.9° | 120.2° |
| C25 | C24 | C23 | 119.9° | 120.3° |
| C25 | C24 | H7 | 120.1° | 119.9° |
| C24 | C25 | H21 | 119.8° | 119.9° |
| C21 | C22 | C23 | 120.3° | 119.9° |
| C21 | C22 | H6 | 119.8° | 120.1° |
| C24 | C23 | C22 | 120.3° | 120.2° |
| C23 | C24 | H7 | 120.1° | 119.8° |
| C24 | C23 | H20 | 119.8° | 119.9° |
| C23 | C22 | H6 | 119.8° | 120.1° |
| C22 | C23 | H20 | 119.8° | 119.9° |
| H1 | C5 | H2 | 109.4° | 109.4° |
| H4 | C15 | H5 | 109.5° | 109.6° |
| H10 | C1 | H11 | 109.4° | 109.5° |
| H10 | C1 | H12 | 109.5° | 109.4° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H15 | C14 | H16 | 109.5° | 109.8° |
| H17 | C16 | H18 | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O2 | C3 | C30 | 76.4° | 90.0° |
| C1 | O2 | C3 | C4 | 105.6° | 90.0° |
| O2 | C1 | H10 | H11 | 120.0° | 120.0° |
| O2 | C1 | H10 | H12 | 120.0° | 120.0° |
| O2 | C1 | H11 | H12 | 120.0° | 120.0° |
| N32 | C31 | C30 | C29 | 26.2° | 44.8° |
| N32 | C31 | C30 | C3 | 149.7° | 135.5° |
| C31 | C30 | C29 | C3 | 176.0° | 179.7° |
| C31 | C30 | C29 | C28 | 175.5° | 180.0° |
| C31 | C30 | C3 | O2 | 2.1° | 0.2° |
| C31 | C30 | C3 | C4 | 175.8° | 179.8° |
| C31 | C30 | C29 | H23 | 4.5° | 0.5° |
| C30 | C29 | C28 | H23 | 180.0° | 179.5° |
| C29 | C30 | C3 | O2 | 178.0° | 180.0° |
| C29 | C30 | C3 | C4 | 0.1° | 0.0° |
| C30 | C29 | C28 | C27 | 0.6° | 0.5° |
| C30 | C29 | C28 | H9 | 179.4° | 180.0° |
| C3 | C30 | C29 | C28 | 0.5° | 0.3° |
| C30 | C3 | O2 | C4 | 178.0° | 180.0° |
| C30 | C3 | C4 | C27 | 0.3° | 0.1° |
| C30 | C3 | C4 | C5 | 175.5° | 179.7° |
| C3 | C30 | C29 | H23 | 179.5° | 179.8° |
| C29 | C28 | C27 | H9 | 180.0° | 179.4° |
| C29 | C28 | C27 | C4 | 0.2° | 0.6° |
| C29 | C28 | C27 | H22 | 179.8° | 179.5° |
| O2 | C3 | C4 | C27 | 177.7° | 179.9° |
| O2 | C3 | C4 | C5 | 6.5° | 0.3° |
| C3 | O2 | C1 | H10 | 180.0° | 60.0° |
| C3 | O2 | C1 | H11 | 60.0° | 60.0° |
| C3 | O2 | C1 | H12 | 60.0° | 180.0° |
| C3 | C4 | C27 | C28 | 0.2° | 0.3° |
| C3 | C4 | C27 | C5 | 175.8° | 179.7° |
| C3 | C4 | C5 | C6 | 151.9° | 85.3° |
| C3 | C4 | C5 | H1 | 31.3° | 154.7° |
| C3 | C4 | C5 | H2 | 87.5° | 34.7° |
| C3 | C4 | C27 | H22 | 179.8° | 179.7° |
| C28 | C27 | C4 | H22 | 180.0° | 180.0° |
| C28 | C27 | C4 | C5 | 175.6° | 180.0° |
| C27 | C28 | C29 | H23 | 179.5° | 180.0° |
| C27 | C4 | C5 | C6 | 32.4° | 95.0° |
| C27 | C4 | C5 | H1 | 153.0° | 25.0° |
| C27 | C4 | C5 | H2 | 88.2° | 144.9° |
| C4 | C27 | C28 | H9 | 179.8° | 180.0° |
| C4 | C5 | C6 | H1 | 120.5° | 120.0° |
| C4 | C5 | C6 | H2 | 120.6° | 120.0° |
| C4 | C5 | C6 | N8 | 100.4° | 180.0° |
| C4 | C5 | C6 | O7 | 77.6° | 0.0° |
| C4 | C5 | H1 | H2 | 118.3° | 120.0° |
| C5 | C4 | C27 | H22 | 4.4° | 0.0° |
| C5 | C6 | N8 | O7 | 177.9° | 180.0° |
| C5 | C6 | N8 | C9 | 174.5° | 175.4° |
| C6 | C5 | H1 | H2 | 118.4° | 120.0° |
| C5 | C6 | N8 | H13 | 5.4° | 4.6° |
| C6 | N8 | C9 | H13 | 180.0° | 180.0° |
| C6 | N8 | C9 | C18 | 167.0° | 35.3° |
| C6 | N8 | C9 | C10 | 10.6° | 144.7° |
| N8 | C6 | C5 | H1 | 139.1° | 60.0° |
| N8 | C6 | C5 | H2 | 20.2° | 60.0° |
| N8 | C9 | C18 | C10 | 177.7° | 180.0° |
| N8 | C9 | C18 | C17 | 177.8° | 179.4° |
| C9 | N8 | C6 | O7 | 7.6° | 4.6° |
| N8 | C9 | C10 | C11 | 177.6° | 179.9° |
| N8 | C9 | C10 | H3 | 2.4° | 0.3° |
| N8 | C9 | C18 | H19 | 2.2° | 0.0° |
| C15 | C16 | C17 | H17 | 120.4° | 120.3° |
| C15 | C16 | C17 | H18 | 120.4° | 120.2° |
| C15 | C16 | C17 | C18 | 138.9° | 159.4° |
| C16 | C15 | C14 | H4 | 120.8° | 119.8° |
| C16 | C15 | C14 | H5 | 120.8° | 120.0° |
| C15 | C16 | C17 | C12 | 36.5° | 20.7° |
| C16 | C15 | C14 | N13 | 1.5° | 63.2° |
| C16 | C15 | H4 | H5 | 117.5° | 120.4° |
| C16 | C15 | C14 | H15 | 122.0° | 56.3° |
| C16 | C15 | C14 | H16 | 119.0° | 177.2° |
| C15 | C16 | H17 | H18 | 118.9° | 119.5° |
| C16 | C17 | C18 | C9 | 175.1° | 179.0° |
| C16 | C17 | C18 | C12 | 175.3° | 180.0° |
| C17 | C16 | C15 | C14 | 35.9° | 51.5° |
| C16 | C17 | C12 | N13 | 4.2° | 0.3° |
| C16 | C17 | C12 | C11 | 175.2° | 179.3° |
| C17 | C16 | C15 | H4 | 156.7° | 68.3° |
| C17 | C16 | C15 | H5 | 84.9° | 171.4° |
| C17 | C16 | H17 | H18 | 118.8° | 119.5° |
| C16 | C17 | C18 | H19 | 4.9° | 0.4° |
| C9 | C18 | C17 | H19 | 180.0° | 179.5° |
| C9 | C18 | C17 | C12 | 0.2° | 1.0° |
| C18 | C9 | C10 | C11 | 0.0° | 0.1° |
| C18 | C9 | C10 | H3 | 180.0° | 179.7° |
| C18 | C9 | N8 | H13 | 13.0° | 144.7° |
| C17 | C18 | C9 | C10 | 0.1° | 0.6° |
| C18 | C17 | C12 | N13 | 179.7° | 179.7° |
| C18 | C17 | C12 | C11 | 0.3° | 0.7° |
| C18 | C17 | C16 | H17 | 18.5° | 39.1° |
| C18 | C17 | C16 | H18 | 100.7° | 80.4° |
| O7 | C6 | C5 | H1 | 43.0° | 120.0° |
| O7 | C6 | C5 | H2 | 161.9° | 120.0° |
| O7 | C6 | N8 | H13 | 172.5° | 175.4° |
| C15 | C14 | N13 | C12 | 44.2° | 44.5° |
| C15 | C14 | N13 | H15 | 120.5° | 119.5° |
| C15 | C14 | N13 | H16 | 120.5° | 119.6° |
| C15 | C14 | N13 | C19 | 138.2° | 135.5° |
| C14 | C15 | H4 | H5 | 117.5° | 120.2° |
| C15 | C14 | H15 | H16 | 118.4° | 120.8° |
| C14 | C15 | C16 | H17 | 156.3° | 171.8° |
| C14 | C15 | C16 | H18 | 84.5° | 68.8° |
| C9 | C10 | C11 | H3 | 180.0° | 179.6° |
| C9 | C10 | C11 | C12 | 0.0° | 0.3° |
| C10 | C9 | N8 | H13 | 169.4° | 35.2° |
| C9 | C10 | C11 | H14 | 179.9° | 179.8° |
| C10 | C9 | C18 | H19 | 179.9° | 180.0° |
| C17 | C12 | C11 | C10 | 0.2° | 0.1° |
| C17 | C12 | N13 | C11 | 179.4° | 179.6° |
| C17 | C12 | N13 | C14 | 47.1° | 13.3° |
| C17 | C12 | N13 | C19 | 135.6° | 166.7° |
| C17 | C12 | C11 | H14 | 179.8° | 179.9° |
| C12 | C17 | C16 | H17 | 156.9° | 141.0° |
| C12 | C17 | C16 | H18 | 83.9° | 99.6° |
| C12 | C17 | C18 | H19 | 179.7° | 179.6° |
| C10 | C11 | C12 | N13 | 179.6° | 179.7° |
| C10 | C11 | C12 | H14 | 180.0° | 179.9° |
| C12 | N13 | C14 | C19 | 177.6° | 180.0° |
| C12 | N13 | C19 | C21 | 19.1° | 173.6° |
| C12 | N13 | C19 | O20 | 160.6° | 6.5° |
| N13 | C12 | C11 | H14 | 0.4° | 0.3° |
| C12 | N13 | C14 | H15 | 164.7° | 75.0° |
| C12 | N13 | C14 | H16 | 76.3° | 164.1° |
| C11 | C12 | N13 | C14 | 132.4° | 166.3° |
| C11 | C12 | N13 | C19 | 45.0° | 13.7° |
| C12 | C11 | C10 | H3 | 180.0° | 180.0° |
| C14 | N13 | C19 | C21 | 163.6° | 6.4° |
| C14 | N13 | C19 | O20 | 16.7° | 173.5° |
| N13 | C14 | C15 | H4 | 119.3° | 56.5° |
| N13 | C14 | C15 | H5 | 122.3° | 176.8° |
| N13 | C14 | H15 | H16 | 118.4° | 120.8° |
| N13 | C19 | C21 | C26 | 63.6° | 26.8° |
| N13 | C19 | C21 | O20 | 179.7° | 179.9° |
| N13 | C19 | C21 | C22 | 121.0° | 153.6° |
| C19 | N13 | C14 | H15 | 17.7° | 105.0° |
| C19 | N13 | C14 | H16 | 101.2° | 15.9° |
| C25 | C26 | C21 | H8 | 180.0° | 180.0° |
| C25 | C26 | C21 | C19 | 175.0° | 179.7° |
| C26 | C25 | C24 | H21 | 180.0° | 180.0° |
| C25 | C26 | C21 | C22 | 0.4° | 0.1° |
| C26 | C25 | C24 | C23 | 0.0° | 0.0° |
| C26 | C25 | C24 | H7 | 180.0° | 179.9° |
| C26 | C21 | C19 | C22 | 175.4° | 179.6° |
| C26 | C21 | C19 | O20 | 116.7° | 153.3° |
| C21 | C26 | C25 | C24 | 0.2° | 0.0° |
| C26 | C21 | C22 | C23 | 0.5° | 0.1° |
| C26 | C21 | C22 | H6 | 179.5° | 180.0° |
| C21 | C26 | C25 | H21 | 179.8° | 180.0° |
| C19 | C21 | C22 | C23 | 174.9° | 179.7° |
| C19 | C21 | C22 | H6 | 5.1° | 0.4° |
| C19 | C21 | C26 | H8 | 5.0° | 0.3° |
| O20 | C19 | C21 | C22 | 58.7° | 26.3° |
| C25 | C24 | C23 | H7 | 180.0° | 179.9° |
| C25 | C24 | C23 | C22 | 0.1° | 0.0° |
| C24 | C25 | C26 | H8 | 179.8° | 180.0° |
| C25 | C24 | C23 | H20 | 179.9° | 180.0° |
| C21 | C22 | C23 | C24 | 0.3° | 0.1° |
| C21 | C22 | C23 | H6 | 180.0° | 179.9° |
| C22 | C21 | C26 | H8 | 179.5° | 179.9° |
| C21 | C22 | C23 | H20 | 179.7° | 180.0° |
| C24 | C23 | C22 | H20 | 180.0° | 179.9° |
| C24 | C23 | C22 | H6 | 179.7° | 180.0° |
| C23 | C24 | C25 | H21 | 180.0° | 180.0° |
| C22 | C23 | C24 | H7 | 179.9° | 179.9° |
| H3 | C10 | C11 | H14 | 0.1° | 0.1° |
| H4 | C15 | C14 | H15 | 1.2° | 176.1° |
| H4 | C15 | C14 | H16 | 120.2° | 63.1° |
| H4 | C15 | C16 | H17 | 82.9° | 52.0° |
| H4 | C15 | C16 | H18 | 36.3° | 171.4° |
| H5 | C15 | C14 | H15 | 117.1° | 63.7° |
| H5 | C15 | C14 | H16 | 1.8° | 57.2° |
| H5 | C15 | C16 | H17 | 35.4° | 68.3° |
| H5 | C15 | C16 | H18 | 154.7° | 51.1° |
| H6 | C22 | C23 | H20 | 0.3° | 0.1° |
| H7 | C24 | C23 | H20 | 0.1° | 0.1° |
| H7 | C24 | C25 | H21 | 0.0° | 0.1° |
| H8 | C26 | C25 | H21 | 0.2° | 0.0° |
| H9 | C28 | C27 | H22 | 0.2° | 0.0° |
| H9 | C28 | C29 | H23 | 0.5° | 0.5° |
| H10 | C1 | H11 | H12 | 120.0° | 120.0° |
