A1B89
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.47Å | 1.46Å | |
| C | C1 | sing | 1.51Å | 1.52Å | |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | N1 | sing | 1.40Å | 1.42Å | |
| N1 | C6 | sing | 1.35Å | 1.36Å | |
| O | C6 | doub | 1.22Å | 1.23Å | |
| C6 | C7 | sing | 1.48Å | 1.50Å | |
| C7 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| CL | C9 | sing | 1.74Å | 1.74Å | |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | N2 | sing | 1.40Å | 1.42Å | |
| N2 | C12 | sing | 1.35Å | 1.36Å | |
| C12 | O1 | doub | 1.22Å | 1.21Å | |
| O2 | C12 | sing | 1.35Å | 1.35Å | |
| C13 | O2 | sing | 1.45Å | 1.46Å | |
| C14 | C13 | sing | 1.51Å | 1.50Å | |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C20 | H18 | sing | 1.08Å | 1.08Å | |
| C21 | H19 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| N2 | H10 | sing | 0.97Å | 1.00Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H20 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | C1 | 112.6° | 109.5° |
| N | C | H2 | 108.7° | 109.5° |
| N | C | H3 | 108.7° | 109.5° |
| C | N | H | 109.5° | 111.0° |
| C | N | H20 | 109.5° | 111.0° |
| C | C1 | C2 | 120.2° | 120.0° |
| C | C1 | C21 | 121.0° | 119.9° |
| C1 | C | H2 | 108.7° | 109.5° |
| C1 | C | H3 | 108.7° | 109.5° |
| C1 | C2 | C3 | 120.8° | 120.1° |
| C2 | C1 | C21 | 118.5° | 120.1° |
| C1 | C2 | H4 | 119.6° | 120.0° |
| C2 | C3 | C4 | 120.4° | 120.1° |
| C2 | C3 | H5 | 119.8° | 120.0° |
| C3 | C2 | H4 | 119.6° | 119.9° |
| C3 | C4 | C5 | 119.8° | 119.9° |
| C3 | C4 | H6 | 120.1° | 120.0° |
| C4 | C3 | H5 | 119.8° | 120.0° |
| C4 | C5 | N1 | 119.3° | 120.0° |
| C4 | C5 | C21 | 119.5° | 119.9° |
| C5 | C4 | H6 | 120.1° | 120.1° |
| C5 | N1 | C6 | 127.2° | 120.0° |
| N1 | C5 | C21 | 121.2° | 120.1° |
| C5 | N1 | H7 | 116.4° | 120.0° |
| N1 | C6 | O | 123.0° | 120.0° |
| N1 | C6 | C7 | 116.3° | 120.0° |
| C6 | N1 | H7 | 116.4° | 120.0° |
| O | C6 | C7 | 120.6° | 120.0° |
| C6 | C7 | C8 | 123.1° | 120.1° |
| C6 | C7 | C20 | 117.3° | 120.1° |
| C7 | C8 | C9 | 119.1° | 120.0° |
| C8 | C7 | C20 | 119.5° | 119.8° |
| C7 | C8 | H8 | 120.4° | 120.0° |
| C8 | C9 | CL | 119.2° | 119.9° |
| C8 | C9 | C10 | 122.0° | 120.2° |
| C9 | C8 | H8 | 120.5° | 120.0° |
| CL | C9 | C10 | 118.7° | 119.9° |
| C9 | C10 | C11 | 118.9° | 120.3° |
| C9 | C10 | H9 | 120.6° | 119.9° |
| C10 | C11 | N2 | 115.3° | 120.0° |
| C10 | C11 | C20 | 119.9° | 120.0° |
| C11 | C10 | H9 | 120.5° | 119.9° |
| C11 | N2 | C12 | 127.4° | 120.0° |
| N2 | C11 | C20 | 124.8° | 120.0° |
| C11 | N2 | H10 | 116.3° | 120.0° |
| N2 | C12 | O1 | 126.7° | 120.0° |
| N2 | C12 | O2 | 108.9° | 120.0° |
| C12 | N2 | H10 | 116.3° | 120.0° |
| O1 | C12 | O2 | 124.4° | 120.0° |
| C12 | O2 | C13 | 116.1° | 117.0° |
| O2 | C13 | C14 | 107.8° | 109.5° |
| O2 | C13 | H12 | 109.9° | 109.5° |
| O2 | C13 | H11 | 109.9° | 109.5° |
| C13 | C14 | C15 | 120.7° | 120.0° |
| C13 | C14 | C19 | 120.8° | 120.0° |
| C14 | C13 | H12 | 109.9° | 109.5° |
| C14 | C13 | H11 | 109.9° | 109.4° |
| C14 | C15 | C16 | 120.7° | 120.0° |
| C15 | C14 | C19 | 118.5° | 120.0° |
| C14 | C15 | H13 | 119.6° | 120.0° |
| C15 | C16 | C17 | 120.2° | 120.0° |
| C16 | C15 | H13 | 119.7° | 120.0° |
| C15 | C16 | H14 | 119.9° | 120.0° |
| C16 | C17 | C18 | 119.7° | 120.0° |
| C16 | C17 | H15 | 120.1° | 120.0° |
| C17 | C16 | H14 | 119.9° | 120.0° |
| C17 | C18 | C19 | 120.2° | 120.0° |
| C18 | C17 | H15 | 120.2° | 120.0° |
| C17 | C18 | H16 | 119.9° | 120.0° |
| C18 | C19 | C14 | 120.7° | 120.0° |
| C18 | C19 | H17 | 119.7° | 120.0° |
| C19 | C18 | H16 | 119.9° | 120.0° |
| C14 | C19 | H17 | 119.7° | 120.0° |
| C11 | C20 | C7 | 120.5° | 119.8° |
| C11 | C20 | H18 | 119.8° | 120.1° |
| C7 | C20 | H18 | 119.7° | 120.1° |
| C5 | C21 | C1 | 121.0° | 119.9° |
| C5 | C21 | H19 | 119.5° | 120.1° |
| C1 | C21 | H19 | 119.5° | 120.0° |
| H12 | C13 | H11 | 109.5° | 109.5° |
| H2 | C | H3 | 109.5° | 109.4° |
| H | N | H20 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | C1 | H2 | 120.4° | 120.0° |
| N | C | C1 | H3 | 120.5° | 120.0° |
| N | C | C1 | C2 | 93.5° | 90.0° |
| N | C | C1 | C21 | 92.4° | 90.8° |
| N | C | H2 | H3 | 118.6° | 120.0° |
| C | N | H | H20 | 120.0° | 123.9° |
| C | C1 | C2 | C21 | 174.3° | 179.2° |
| C | C1 | C2 | C3 | 172.1° | 180.0° |
| C | C1 | C21 | C5 | 171.9° | 179.7° |
| C | C1 | C21 | H19 | 8.1° | 0.3° |
| C | C1 | C2 | H4 | 7.9° | 0.6° |
| C1 | C | H2 | H3 | 118.6° | 120.0° |
| C1 | C | N | H | 180.0° | 56.1° |
| C1 | C | N | H20 | 60.0° | 180.0° |
| C1 | C2 | C3 | H4 | 180.0° | 179.4° |
| C1 | C2 | C3 | C4 | 0.5° | 0.6° |
| C2 | C1 | C21 | C5 | 2.4° | 0.5° |
| C2 | C1 | C21 | H19 | 177.6° | 179.4° |
| C1 | C2 | C3 | H5 | 179.5° | 179.4° |
| C2 | C1 | C | H2 | 146.1° | 150.0° |
| C2 | C1 | C | H3 | 27.0° | 30.0° |
| C2 | C3 | C4 | H5 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.1° | 0.0° |
| C3 | C2 | C1 | C21 | 2.2° | 0.9° |
| C2 | C3 | C4 | H6 | 178.9° | 179.7° |
| C3 | C4 | C5 | H6 | 180.0° | 179.7° |
| C3 | C4 | C5 | N1 | 178.8° | 179.8° |
| C3 | C4 | C5 | C21 | 0.9° | 0.3° |
| C4 | C3 | C2 | H4 | 179.5° | 180.0° |
| C4 | C5 | N1 | C21 | 177.9° | 179.9° |
| C4 | C5 | N1 | C6 | 44.8° | 33.4° |
| C4 | C5 | C21 | C1 | 0.9° | 0.1° |
| C4 | C5 | N1 | H7 | 135.2° | 146.2° |
| C4 | C5 | C21 | H19 | 179.1° | 180.0° |
| C5 | C4 | C3 | H5 | 178.9° | 180.0° |
| C5 | N1 | C6 | H7 | 180.0° | 179.7° |
| C5 | N1 | C6 | O | 3.9° | 5.3° |
| C5 | N1 | C6 | C7 | 174.7° | 174.7° |
| N1 | C5 | C21 | C1 | 177.0° | 179.9° |
| N1 | C5 | C4 | H6 | 1.2° | 0.1° |
| N1 | C5 | C21 | H19 | 3.0° | 0.1° |
| N1 | C6 | O | C7 | 178.5° | 179.9° |
| N1 | C6 | C7 | C8 | 15.1° | 0.1° |
| N1 | C6 | C7 | C20 | 168.0° | 179.7° |
| C6 | N1 | C5 | C21 | 137.3° | 146.5° |
| O | C6 | C7 | C8 | 163.5° | 180.0° |
| O | C6 | C7 | C20 | 13.3° | 0.4° |
| O | C6 | N1 | H7 | 176.1° | 175.1° |
| C6 | C7 | C8 | C20 | 176.8° | 179.6° |
| C6 | C7 | C8 | C9 | 175.1° | 179.9° |
| C6 | C7 | C20 | C11 | 177.0° | 180.0° |
| C7 | C6 | N1 | H7 | 5.3° | 5.0° |
| C6 | C7 | C8 | H8 | 4.9° | 0.1° |
| C6 | C7 | C20 | H18 | 3.0° | 0.1° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | CL | 173.1° | 179.9° |
| C7 | C8 | C9 | C10 | 2.7° | 0.0° |
| C8 | C7 | C20 | C11 | 0.1° | 0.3° |
| C8 | C7 | C20 | H18 | 179.9° | 179.7° |
| C8 | C9 | CL | C10 | 176.0° | 179.9° |
| C8 | C9 | C10 | C11 | 1.9° | 0.3° |
| C9 | C8 | C7 | C20 | 1.7° | 0.3° |
| C8 | C9 | C10 | H9 | 178.1° | 180.0° |
| CL | C9 | C10 | C11 | 174.0° | 179.8° |
| CL | C9 | C8 | H8 | 6.9° | 0.0° |
| CL | C9 | C10 | H9 | 6.1° | 0.1° |
| C9 | C10 | C11 | H9 | 180.0° | 179.7° |
| C9 | C10 | C11 | N2 | 178.9° | 180.0° |
| C9 | C10 | C11 | C20 | 0.1° | 0.3° |
| C10 | C9 | C8 | H8 | 177.3° | 180.0° |
| C10 | C11 | N2 | C20 | 178.8° | 179.7° |
| C10 | C11 | N2 | C12 | 173.0° | 144.6° |
| C10 | C11 | C20 | C7 | 0.9° | 0.1° |
| C10 | C11 | C20 | H18 | 179.1° | 180.0° |
| C10 | C11 | N2 | H10 | 7.0° | 35.4° |
| C11 | N2 | C12 | H10 | 180.0° | 180.0° |
| C11 | N2 | C12 | O1 | 3.6° | 4.6° |
| C11 | N2 | C12 | O2 | 178.4° | 175.4° |
| N2 | C11 | C20 | C7 | 177.8° | 179.7° |
| N2 | C11 | C10 | H9 | 1.1° | 0.3° |
| N2 | C11 | C20 | H18 | 2.2° | 0.3° |
| N2 | C12 | O1 | O2 | 177.7° | 180.0° |
| N2 | C12 | O2 | C13 | 175.8° | 180.0° |
| C12 | N2 | C11 | C20 | 5.8° | 35.7° |
| O1 | C12 | O2 | C13 | 2.3° | 0.0° |
| O1 | C12 | N2 | H10 | 176.4° | 175.4° |
| C12 | O2 | C13 | C14 | 99.5° | 180.0° |
| C12 | O2 | C13 | H12 | 20.3° | 60.0° |
| C12 | O2 | C13 | H11 | 140.8° | 60.0° |
| O2 | C12 | N2 | H10 | 1.6° | 4.6° |
| O2 | C13 | C14 | H12 | 119.7° | 120.0° |
| O2 | C13 | C14 | H11 | 119.8° | 120.0° |
| O2 | C13 | C14 | C15 | 89.1° | 90.0° |
| O2 | C13 | C14 | C19 | 88.4° | 90.0° |
| O2 | C13 | H12 | H11 | 120.8° | 120.0° |
| C13 | C14 | C15 | C19 | 177.5° | 180.0° |
| C13 | C14 | C15 | C16 | 177.1° | 180.0° |
| C13 | C14 | C19 | C18 | 176.8° | 180.0° |
| C14 | C13 | H12 | H11 | 120.8° | 120.0° |
| C13 | C14 | C15 | H13 | 2.9° | 0.3° |
| C13 | C14 | C19 | H17 | 3.2° | 0.0° |
| C14 | C15 | C16 | H13 | 180.0° | 179.8° |
| C14 | C15 | C16 | C17 | 0.0° | 0.0° |
| C15 | C14 | C19 | C18 | 0.7° | 0.0° |
| C15 | C14 | C13 | H12 | 151.2° | 30.0° |
| C15 | C14 | C13 | H11 | 30.7° | 150.0° |
| C15 | C14 | C19 | H17 | 179.3° | 180.0° |
| C14 | C15 | C16 | H14 | 180.0° | 179.7° |
| C15 | C16 | C17 | H14 | 180.0° | 179.7° |
| C15 | C16 | C17 | C18 | 0.2° | 0.0° |
| C16 | C15 | C14 | C19 | 0.4° | 0.0° |
| C15 | C16 | C17 | H15 | 179.8° | 180.0° |
| C16 | C17 | C18 | H15 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.1° | 0.0° |
| C17 | C16 | C15 | H13 | 180.0° | 179.7° |
| C16 | C17 | C18 | H16 | 179.9° | 180.0° |
| C17 | C18 | C19 | H16 | 180.0° | 179.9° |
| C17 | C18 | C19 | C14 | 0.6° | 0.0° |
| C17 | C18 | C19 | H17 | 179.4° | 180.0° |
| C18 | C17 | C16 | H14 | 179.8° | 179.7° |
| C18 | C19 | C14 | H17 | 180.0° | 179.9° |
| C19 | C18 | C17 | H15 | 179.9° | 180.0° |
| C19 | C14 | C13 | H12 | 31.3° | 150.0° |
| C19 | C14 | C13 | H11 | 151.8° | 30.0° |
| C19 | C14 | C15 | H13 | 179.6° | 179.7° |
| C14 | C19 | C18 | H16 | 179.4° | 180.0° |
| C11 | C20 | C7 | H18 | 180.0° | 180.0° |
| C20 | C11 | C10 | H9 | 179.9° | 180.0° |
| C20 | C11 | N2 | H10 | 174.2° | 144.3° |
| C20 | C7 | C8 | H8 | 178.3° | 179.7° |
| C5 | C21 | C1 | H19 | 180.0° | 180.0° |
| C21 | C5 | N1 | H7 | 42.7° | 33.9° |
| C21 | C5 | C4 | H6 | 179.1° | 180.0° |
| C21 | C1 | C2 | H4 | 177.8° | 179.7° |
| C21 | C1 | C | H2 | 28.0° | 29.2° |
| C21 | C1 | C | H3 | 147.1° | 149.1° |
| H6 | C4 | C3 | H5 | 1.1° | 0.3° |
| H13 | C15 | C16 | H14 | 0.0° | 0.1° |
| H15 | C17 | C18 | H16 | 0.1° | 0.1° |
| H15 | C17 | C16 | H14 | 0.2° | 0.3° |
| H17 | C19 | C18 | H16 | 0.6° | 0.1° |
| H5 | C3 | C2 | H4 | 0.4° | 0.0° |
| H2 | C | N | H | 59.6° | 64.0° |
| H2 | C | N | H20 | 60.4° | 60.0° |
| H3 | C | N | H | 59.5° | 176.1° |
| H3 | C | N | H20 | 179.5° | 59.9° |
