A1B7U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL21 | C20 | sing | 1.74Å | 1.73Å | |
| O24 | C23 | doub | 1.22Å | 1.20Å | |
| CL22 | C19 | sing | 1.74Å | 1.73Å | |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C14 | N13 | sing | 1.47Å | 1.46Å | |
| C23 | N13 | sing | 1.35Å | 1.35Å | |
| C23 | C25 | sing | 1.48Å | 1.50Å | |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| N13 | C12 | sing | 1.46Å | 1.46Å | |
| C30 | C25 | doub | 1.39Å | 1.39Å | Aromatic |
| C30 | C29 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | C26 | sing | 1.40Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| F31 | C29 | sing | 1.35Å | 1.35Å | |
| C29 | C28 | doub | 1.38Å | 1.36Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C27 | C28 | sing | 1.39Å | 1.36Å | Aromatic |
| C27 | F32 | sing | 1.35Å | 1.36Å | |
| C12 | C5 | sing | 1.51Å | 1.51Å | |
| C6 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | N7 | sing | 1.31Å | 1.33Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| N7 | C8 | doub | 1.33Å | 1.34Å | Aromatic |
| O11 | C9 | doub | 1.21Å | 1.27Å | |
| C4 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.48Å | 1.51Å | |
| C8 | C3 | sing | 1.40Å | 1.43Å | Aromatic |
| C9 | O10 | sing | 1.35Å | 1.25Å | |
| C3 | N2 | sing | 1.39Å | 1.38Å | |
| N2 | C1 | sing | 1.46Å | 1.44Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C26 | H4 | sing | 1.08Å | 1.08Å | |
| C28 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| O10 | H10 | sing | 0.97Å | 0.95Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C30 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL21 | C20 | C19 | 120.9° | 120.0° |
| CL21 | C20 | C15 | 118.8° | 120.0° |
| O24 | C23 | N13 | 121.3° | 120.1° |
| O24 | C23 | C25 | 119.3° | 120.0° |
| CL22 | C19 | C20 | 120.9° | 120.1° |
| CL22 | C19 | C18 | 118.4° | 120.0° |
| C19 | C20 | C15 | 120.3° | 120.0° |
| C20 | C19 | C18 | 120.7° | 119.9° |
| C20 | C15 | C14 | 122.5° | 120.0° |
| C20 | C15 | C16 | 118.3° | 120.0° |
| C19 | C18 | C17 | 119.2° | 120.0° |
| C19 | C18 | H16 | 120.4° | 120.0° |
| C15 | C14 | N13 | 113.6° | 109.5° |
| C14 | C15 | C16 | 119.2° | 120.0° |
| C15 | C14 | H13 | 108.4° | 109.4° |
| C15 | C14 | H14 | 108.4° | 109.5° |
| C14 | N13 | C23 | 117.1° | 120.0° |
| C14 | N13 | C12 | 116.7° | 120.0° |
| N13 | C14 | H13 | 108.5° | 109.4° |
| N13 | C14 | H14 | 108.4° | 109.5° |
| N13 | C23 | C25 | 119.3° | 120.0° |
| C23 | N13 | C12 | 125.9° | 120.0° |
| C23 | C25 | C30 | 119.7° | 120.1° |
| C23 | C25 | C26 | 120.7° | 120.1° |
| C15 | C16 | C17 | 121.2° | 120.0° |
| C15 | C16 | H15 | 119.4° | 120.0° |
| C18 | C17 | C16 | 120.3° | 120.0° |
| C18 | C17 | H3 | 119.8° | 120.0° |
| C17 | C18 | H16 | 120.4° | 120.0° |
| N13 | C12 | C5 | 111.0° | 109.5° |
| N13 | C12 | H11 | 109.1° | 109.5° |
| N13 | C12 | H12 | 109.1° | 109.5° |
| C25 | C30 | C29 | 118.3° | 119.9° |
| C30 | C25 | C26 | 119.6° | 119.8° |
| C25 | C30 | H17 | 120.8° | 120.1° |
| C30 | C29 | F31 | 118.5° | 119.9° |
| C30 | C29 | C28 | 123.9° | 120.1° |
| C29 | C30 | H17 | 120.8° | 120.0° |
| C25 | C26 | C27 | 118.4° | 119.9° |
| C25 | C26 | H4 | 120.8° | 120.1° |
| C16 | C17 | H3 | 119.8° | 120.0° |
| C17 | C16 | H15 | 119.4° | 120.0° |
| F31 | C29 | C28 | 117.7° | 119.9° |
| C29 | C28 | C27 | 116.1° | 120.3° |
| C29 | C28 | H5 | 121.9° | 119.9° |
| C26 | C27 | C28 | 123.7° | 120.1° |
| C26 | C27 | F32 | 118.5° | 120.0° |
| C27 | C26 | H4 | 120.8° | 120.0° |
| C28 | C27 | F32 | 117.7° | 119.9° |
| C27 | C28 | H5 | 121.9° | 119.9° |
| C12 | C5 | C6 | 120.6° | 120.3° |
| C12 | C5 | C4 | 121.8° | 120.2° |
| C5 | C12 | H11 | 109.1° | 109.5° |
| C5 | C12 | H12 | 109.1° | 109.5° |
| C5 | C6 | N7 | 124.5° | 121.1° |
| C6 | C5 | C4 | 117.5° | 119.5° |
| C5 | C6 | H2 | 117.7° | 119.5° |
| C6 | N7 | C8 | 118.6° | 121.7° |
| N7 | C6 | H2 | 117.8° | 119.4° |
| C5 | C4 | C3 | 120.2° | 118.4° |
| C5 | C4 | H1 | 119.9° | 120.8° |
| N7 | C8 | C9 | 113.3° | 119.8° |
| N7 | C8 | C3 | 121.8° | 120.4° |
| O11 | C9 | C8 | 116.3° | 120.1° |
| O11 | C9 | O10 | 125.3° | 119.9° |
| C4 | C3 | C8 | 117.3° | 118.9° |
| C4 | C3 | N2 | 121.0° | 120.5° |
| C3 | C4 | H1 | 119.9° | 120.8° |
| C9 | C8 | C3 | 124.7° | 119.8° |
| C8 | C9 | O10 | 118.3° | 120.0° |
| C8 | C3 | N2 | 121.7° | 120.6° |
| C9 | O10 | H10 | 109.5° | 117.0° |
| C3 | N2 | C1 | 123.7° | 120.1° |
| C3 | N2 | H9 | 105.8° | 119.9° |
| N2 | C1 | H6 | 109.5° | 109.5° |
| N2 | C1 | H7 | 109.5° | 109.5° |
| N2 | C1 | H8 | 109.5° | 109.5° |
| C1 | N2 | H9 | 105.8° | 120.0° |
| H6 | C1 | H7 | 109.5° | 109.4° |
| H6 | C1 | H8 | 109.4° | 109.4° |
| H7 | C1 | H8 | 109.4° | 109.5° |
| H11 | C12 | H12 | 109.4° | 109.4° |
| H13 | C14 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL21 | C20 | C19 | CL22 | 0.8° | 0.0° |
| CL21 | C20 | C19 | C15 | 179.4° | 180.0° |
| CL21 | C20 | C19 | C18 | 179.6° | 180.0° |
| CL21 | C20 | C15 | C14 | 0.2° | 0.3° |
| CL21 | C20 | C15 | C16 | 179.5° | 180.0° |
| O24 | C23 | N13 | C14 | 8.3° | 158.3° |
| O24 | C23 | N13 | C25 | 177.7° | 179.9° |
| O24 | C23 | N13 | C12 | 165.4° | 21.6° |
| O24 | C23 | C25 | C30 | 56.4° | 135.0° |
| O24 | C23 | C25 | C26 | 120.1° | 45.0° |
| CL22 | C19 | C20 | C18 | 179.5° | 179.9° |
| CL22 | C19 | C20 | C15 | 179.7° | 180.0° |
| CL22 | C19 | C18 | C17 | 179.8° | 180.0° |
| CL22 | C19 | C18 | H16 | 0.2° | 0.1° |
| C19 | C20 | C15 | C14 | 179.6° | 179.7° |
| C19 | C20 | C15 | C16 | 0.0° | 0.0° |
| C20 | C19 | C18 | C17 | 0.3° | 0.0° |
| C20 | C19 | C18 | H16 | 179.7° | 180.0° |
| C15 | C20 | C19 | C18 | 0.2° | 0.0° |
| C20 | C15 | C14 | C16 | 179.6° | 179.7° |
| C20 | C15 | C14 | N13 | 73.7° | 85.4° |
| C20 | C15 | C16 | C17 | 0.0° | 0.0° |
| C20 | C15 | C14 | H13 | 46.9° | 34.6° |
| C20 | C15 | C14 | H14 | 165.7° | 154.6° |
| C20 | C15 | C16 | H15 | 179.9° | 180.0° |
| C19 | C18 | C17 | H16 | 180.0° | 179.9° |
| C19 | C18 | C17 | C16 | 0.2° | 0.0° |
| C19 | C18 | C17 | H3 | 179.8° | 180.0° |
| C15 | C14 | N13 | H13 | 120.6° | 119.9° |
| C15 | C14 | N13 | H14 | 120.6° | 120.0° |
| C15 | C14 | N13 | C23 | 122.3° | 100.8° |
| C15 | C14 | N13 | C12 | 63.5° | 79.1° |
| C14 | C15 | C16 | C17 | 179.7° | 179.7° |
| C15 | C14 | H13 | H14 | 118.1° | 120.0° |
| C14 | C15 | C16 | H15 | 0.3° | 0.3° |
| C14 | N13 | C23 | C12 | 173.7° | 179.9° |
| C14 | N13 | C23 | C25 | 174.0° | 21.8° |
| N13 | C14 | C15 | C16 | 105.9° | 94.9° |
| C14 | N13 | C12 | C5 | 76.9° | 130.3° |
| C14 | N13 | C12 | H11 | 43.3° | 10.2° |
| C14 | N13 | C12 | H12 | 162.8° | 109.7° |
| N13 | C14 | H13 | H14 | 118.2° | 120.0° |
| N13 | C23 | C25 | C30 | 121.3° | 45.2° |
| N13 | C23 | C25 | C26 | 62.2° | 134.9° |
| C23 | N13 | C12 | C5 | 96.8° | 49.9° |
| C23 | N13 | C12 | H11 | 143.0° | 169.9° |
| C23 | N13 | C12 | H12 | 23.4° | 70.1° |
| C23 | N13 | C14 | H13 | 1.7° | 139.3° |
| C23 | N13 | C14 | H14 | 117.2° | 19.2° |
| C25 | C23 | N13 | C12 | 12.3° | 158.3° |
| C23 | C25 | C30 | C26 | 176.6° | 179.9° |
| C23 | C25 | C30 | C29 | 176.1° | 179.9° |
| C23 | C25 | C26 | C27 | 176.0° | 179.9° |
| C23 | C25 | C26 | H4 | 4.0° | 0.2° |
| C23 | C25 | C30 | H17 | 3.9° | 0.1° |
| C15 | C16 | C17 | C18 | 0.1° | 0.0° |
| C15 | C16 | C17 | H15 | 180.0° | 180.0° |
| C15 | C16 | C17 | H3 | 179.9° | 180.0° |
| C16 | C15 | C14 | H13 | 133.5° | 145.2° |
| C16 | C15 | C14 | H14 | 14.7° | 25.1° |
| C18 | C17 | C16 | H3 | 180.0° | 180.0° |
| C18 | C17 | C16 | H15 | 180.0° | 180.0° |
| N13 | C12 | C5 | H11 | 120.3° | 120.0° |
| N13 | C12 | C5 | H12 | 120.2° | 120.0° |
| N13 | C12 | C5 | C6 | 56.6° | 90.0° |
| N13 | C12 | C5 | C4 | 119.5° | 90.0° |
| N13 | C12 | H11 | H12 | 119.3° | 120.0° |
| C12 | N13 | C14 | H13 | 175.9° | 40.8° |
| C12 | N13 | C14 | H14 | 57.1° | 160.9° |
| C25 | C30 | C29 | H17 | 180.0° | 180.0° |
| C25 | C30 | C29 | F31 | 178.2° | 179.7° |
| C25 | C30 | C29 | C28 | 0.4° | 0.3° |
| C30 | C25 | C26 | C27 | 0.5° | 0.0° |
| C30 | C25 | C26 | H4 | 179.5° | 179.7° |
| C29 | C30 | C25 | C26 | 0.4° | 0.0° |
| C30 | C29 | F31 | C28 | 178.7° | 180.0° |
| C30 | C29 | C28 | C27 | 0.4° | 0.6° |
| C30 | C29 | C28 | H5 | 179.6° | 180.0° |
| C25 | C26 | C27 | H4 | 180.0° | 179.7° |
| C25 | C26 | C27 | C28 | 0.5° | 0.3° |
| C25 | C26 | C27 | F32 | 178.4° | 179.8° |
| C26 | C25 | C30 | H17 | 179.6° | 180.0° |
| C16 | C17 | C18 | H16 | 179.8° | 180.0° |
| F31 | C29 | C28 | C27 | 178.2° | 179.5° |
| F31 | C29 | C28 | H5 | 1.8° | 0.0° |
| F31 | C29 | C30 | H17 | 1.8° | 0.3° |
| C29 | C28 | C27 | C26 | 0.5° | 0.6° |
| C29 | C28 | C27 | H5 | 180.0° | 179.4° |
| C29 | C28 | C27 | F32 | 178.5° | 179.5° |
| C28 | C29 | C30 | H17 | 179.6° | 179.7° |
| C26 | C27 | C28 | F32 | 178.9° | 180.0° |
| C26 | C27 | C28 | H5 | 179.5° | 180.0° |
| C28 | C27 | C26 | H4 | 179.5° | 180.0° |
| F32 | C27 | C26 | H4 | 1.6° | 0.1° |
| F32 | C27 | C28 | H5 | 1.6° | 0.1° |
| C12 | C5 | C6 | C4 | 176.3° | 180.0° |
| C12 | C5 | C6 | N7 | 176.1° | 180.0° |
| C12 | C5 | C4 | C3 | 176.2° | 180.0° |
| C12 | C5 | C4 | H1 | 3.8° | 0.3° |
| C12 | C5 | C6 | H2 | 3.9° | 0.0° |
| C5 | C12 | H11 | H12 | 119.3° | 120.0° |
| C5 | C6 | N7 | H2 | 180.0° | 180.0° |
| C5 | C6 | N7 | C8 | 0.3° | 0.3° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C6 | C5 | C4 | H1 | 179.9° | 179.7° |
| C6 | C5 | C12 | H11 | 176.9° | 30.0° |
| C6 | C5 | C12 | H12 | 63.6° | 149.9° |
| N7 | C6 | C5 | C4 | 0.3° | 0.1° |
| C6 | N7 | C8 | C9 | 175.8° | 180.0° |
| C6 | N7 | C8 | C3 | 0.1° | 0.6° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C5 | C4 | C3 | C8 | 0.1° | 0.3° |
| C5 | C4 | C3 | N2 | 178.6° | 179.7° |
| C4 | C5 | C6 | H2 | 179.8° | 180.0° |
| C4 | C5 | C12 | H11 | 0.7° | 150.0° |
| C4 | C5 | C12 | H12 | 120.2° | 30.0° |
| N7 | C8 | C9 | O11 | 13.9° | 170.7° |
| N7 | C8 | C3 | C4 | 0.1° | 0.5° |
| N7 | C8 | C9 | C3 | 175.5° | 179.5° |
| N7 | C8 | C9 | O10 | 164.0° | 9.4° |
| N7 | C8 | C3 | N2 | 178.6° | 179.4° |
| C8 | N7 | C6 | H2 | 179.7° | 179.7° |
| O11 | C9 | C8 | O10 | 177.9° | 180.0° |
| O11 | C9 | C8 | C3 | 161.6° | 8.8° |
| O11 | C9 | O10 | H10 | 0.0° | 0.0° |
| C4 | C3 | C8 | C9 | 175.1° | 180.0° |
| C4 | C3 | C8 | N2 | 178.6° | 179.9° |
| C4 | C3 | N2 | C1 | 6.4° | 11.7° |
| C4 | C3 | N2 | H9 | 128.4° | 168.4° |
| C9 | C8 | C3 | N2 | 6.3° | 0.0° |
| C8 | C9 | O10 | H10 | 177.7° | 179.9° |
| C3 | C8 | C9 | O10 | 20.5° | 171.2° |
| C8 | C3 | N2 | C1 | 172.2° | 168.4° |
| C8 | C3 | C4 | H1 | 179.9° | 179.9° |
| C8 | C3 | N2 | H9 | 50.2° | 11.5° |
| C3 | N2 | C1 | H9 | 122.0° | 179.9° |
| N2 | C3 | C4 | H1 | 1.5° | 0.0° |
| C3 | N2 | C1 | H6 | 180.0° | 60.0° |
| C3 | N2 | C1 | H7 | 60.0° | 59.9° |
| C3 | N2 | C1 | H8 | 60.0° | 180.0° |
| N2 | C1 | H6 | H7 | 120.0° | 120.0° |
| N2 | C1 | H6 | H8 | 120.0° | 120.0° |
| N2 | C1 | H7 | H8 | 120.0° | 120.1° |
| H3 | C17 | C16 | H15 | 0.0° | 0.0° |
| H3 | C17 | C18 | H16 | 0.2° | 0.0° |
| H6 | C1 | H7 | H8 | 120.0° | 120.0° |
| H6 | C1 | N2 | H9 | 58.0° | 120.0° |
| H7 | C1 | N2 | H9 | 178.1° | 120.0° |
| H8 | C1 | N2 | H9 | 62.0° | 0.0° |
