A1B86
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.52Å | |
| N | C1 | sing | 1.47Å | 1.47Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C2 | C3 | sing | 1.38Å | 1.39Å | 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 | 1.35Å | |
| O | C6 | doub | 1.21Å | 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 | 1.41Å | |
| N2 | C12 | sing | 1.35Å | 1.35Å | |
| C12 | O1 | doub | 1.21Å | 1.21Å | |
| O2 | C12 | sing | 1.35Å | 1.35Å | |
| C13 | O2 | sing | 1.45Å | 1.45Å | |
| 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 | 1.39Å | Aromatic |
| C19 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C20 | doub | 1.40Å | 1.39Å | Aromatic |
| C21 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| C20 | H19 | sing | 1.08Å | 1.08Å | |
| C21 | H20 | sing | 1.08Å | 1.08Å | |
| C22 | H21 | sing | 1.08Å | 1.08Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| N | H22 | sing | 1.01Å | 1.00Å | |
| N | H4 | sing | 1.01Å | 1.00Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | N | 111.6° | 109.5° |
| C | C1 | C2 | 115.1° | 109.5° |
| C | C1 | H | 107.1° | 109.5° |
| C1 | C | H3 | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.4° |
| C1 | C | H1 | 109.5° | 109.5° |
| N | C1 | C2 | 107.9° | 109.4° |
| N | C1 | H | 107.7° | 109.5° |
| C1 | N | H22 | 109.5° | 111.0° |
| C1 | N | H4 | 109.4° | 111.0° |
| C1 | C2 | C3 | 121.0° | 119.9° |
| C1 | C2 | C22 | 120.7° | 119.9° |
| C2 | C1 | H | 107.1° | 109.4° |
| C2 | C3 | C4 | 121.0° | 120.1° |
| C3 | C2 | C22 | 118.3° | 120.2° |
| C2 | C3 | H6 | 119.5° | 120.0° |
| C3 | C4 | C5 | 120.2° | 119.9° |
| C3 | C4 | H7 | 119.9° | 120.0° |
| C4 | C3 | H6 | 119.5° | 119.9° |
| C4 | C5 | N1 | 123.1° | 120.1° |
| C4 | C5 | C21 | 119.0° | 119.8° |
| C5 | C4 | H7 | 119.9° | 120.1° |
| C5 | N1 | C6 | 127.3° | 119.9° |
| N1 | C5 | C21 | 117.9° | 120.1° |
| C5 | N1 | H8 | 116.3° | 120.0° |
| N1 | C6 | O | 123.2° | 120.0° |
| N1 | C6 | C7 | 115.9° | 119.9° |
| C6 | N1 | H8 | 116.3° | 120.1° |
| O | C6 | C7 | 120.8° | 120.0° |
| C6 | C7 | C8 | 123.2° | 120.2° |
| C6 | C7 | C20 | 117.2° | 120.1° |
| C7 | C8 | C9 | 119.1° | 120.0° |
| C8 | C7 | C20 | 119.6° | 119.8° |
| C7 | C8 | H9 | 120.4° | 120.0° |
| C8 | C9 | CL | 119.1° | 119.9° |
| C8 | C9 | C10 | 122.0° | 120.2° |
| C9 | C8 | H9 | 120.4° | 120.0° |
| CL | C9 | C10 | 118.8° | 119.9° |
| C9 | C10 | C11 | 118.8° | 120.2° |
| C9 | C10 | H10 | 120.6° | 119.9° |
| C10 | C11 | N2 | 117.9° | 120.0° |
| C10 | C11 | C20 | 120.1° | 120.0° |
| C11 | C10 | H10 | 120.6° | 119.9° |
| C11 | N2 | C12 | 127.2° | 120.0° |
| N2 | C11 | C20 | 121.8° | 120.0° |
| C11 | N2 | H11 | 116.4° | 120.0° |
| N2 | C12 | O1 | 126.7° | 120.1° |
| N2 | C12 | O2 | 108.5° | 120.0° |
| C12 | N2 | H11 | 116.4° | 120.0° |
| O1 | C12 | O2 | 124.7° | 120.0° |
| C12 | O2 | C13 | 117.3° | 117.0° |
| O2 | C13 | C14 | 105.2° | 109.5° |
| O2 | C13 | H12 | 110.5° | 109.5° |
| O2 | C13 | H13 | 110.5° | 109.4° |
| C13 | C14 | C15 | 120.1° | 120.0° |
| C13 | C14 | C19 | 121.4° | 120.0° |
| C14 | C13 | H12 | 110.5° | 109.5° |
| C14 | C13 | H13 | 110.5° | 109.5° |
| C14 | C15 | C16 | 120.8° | 120.0° |
| C15 | C14 | C19 | 118.5° | 120.0° |
| C14 | C15 | H14 | 119.6° | 120.0° |
| C15 | C16 | C17 | 120.2° | 120.0° |
| C16 | C15 | H14 | 119.6° | 120.0° |
| C15 | C16 | H15 | 119.9° | 120.0° |
| C16 | C17 | C18 | 119.6° | 120.0° |
| C16 | C17 | H16 | 120.2° | 120.0° |
| C17 | C16 | H15 | 119.9° | 120.0° |
| C17 | C18 | C19 | 120.3° | 120.0° |
| C18 | C17 | H16 | 120.2° | 120.0° |
| C17 | C18 | H17 | 119.9° | 120.0° |
| C18 | C19 | C14 | 120.6° | 120.0° |
| C18 | C19 | H18 | 119.7° | 120.0° |
| C19 | C18 | H17 | 119.9° | 120.1° |
| C14 | C19 | H18 | 119.7° | 120.0° |
| C11 | C20 | C7 | 120.4° | 119.8° |
| C11 | C20 | H19 | 119.8° | 120.1° |
| C7 | C20 | H19 | 119.8° | 120.1° |
| C5 | C21 | C22 | 120.3° | 119.9° |
| C5 | C21 | H20 | 119.9° | 120.0° |
| C21 | C22 | C2 | 121.2° | 120.0° |
| C22 | C21 | H20 | 119.8° | 120.1° |
| C21 | C22 | H21 | 119.4° | 120.0° |
| C2 | C22 | H21 | 119.4° | 120.0° |
| H12 | C13 | H13 | 109.5° | 109.5° |
| H22 | N | H4 | 109.5° | 111.0° |
| H3 | C | H2 | 109.5° | 109.5° |
| H3 | C | H1 | 109.5° | 109.4° |
| H2 | C | H1 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | N | C2 | 127.4° | 120.0° |
| C | C1 | N | H | 117.3° | 120.1° |
| C | C1 | C2 | H | 118.9° | 120.0° |
| C | C1 | C2 | C3 | 13.8° | 99.9° |
| C | C1 | C2 | C22 | 167.0° | 80.5° |
| C | C1 | N | H22 | 180.0° | 60.0° |
| C | C1 | N | H4 | 60.0° | 63.9° |
| C1 | C | H3 | H2 | 120.0° | 120.0° |
| C1 | C | H3 | H1 | 120.0° | 120.0° |
| C1 | C | H2 | H1 | 120.0° | 120.0° |
| N | C1 | C2 | H | 115.7° | 119.9° |
| N | C1 | C2 | C3 | 139.1° | 140.0° |
| N | C1 | C2 | C22 | 41.6° | 39.5° |
| C1 | N | H22 | H4 | 120.0° | 123.9° |
| N | C1 | C | H3 | 180.0° | 60.0° |
| N | C1 | C | H2 | 60.0° | 60.0° |
| N | C1 | C | H1 | 60.0° | 180.0° |
| C1 | C2 | C3 | C22 | 179.3° | 179.6° |
| C1 | C2 | C3 | C4 | 179.9° | 180.0° |
| C1 | C2 | C22 | C21 | 179.6° | 179.8° |
| C1 | C2 | C22 | H21 | 0.4° | 0.2° |
| C1 | C2 | C3 | H6 | 0.1° | 0.5° |
| C2 | C1 | N | H22 | 52.6° | 180.0° |
| C2 | C1 | N | H4 | 172.6° | 56.1° |
| C2 | C1 | C | H3 | 56.6° | 60.0° |
| C2 | C1 | C | H2 | 63.4° | 180.0° |
| C2 | C1 | C | H1 | 176.6° | 60.0° |
| C2 | C3 | C4 | H6 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 0.3° | 0.5° |
| C3 | C2 | C22 | C21 | 0.3° | 0.2° |
| C2 | C3 | C4 | H7 | 179.7° | 179.8° |
| C3 | C2 | C22 | H21 | 179.7° | 179.7° |
| C3 | C2 | C1 | H | 105.2° | 20.1° |
| C3 | C4 | C5 | H7 | 180.0° | 179.7° |
| C3 | C4 | C5 | N1 | 179.0° | 179.8° |
| C3 | C4 | C5 | C21 | 0.2° | 0.3° |
| C4 | C3 | C2 | C22 | 0.6° | 0.5° |
| C4 | C5 | N1 | C21 | 179.3° | 180.0° |
| C4 | C5 | N1 | C6 | 45.9° | 146.5° |
| C4 | C5 | C21 | C22 | 0.5° | 0.0° |
| C4 | C5 | N1 | H8 | 134.1° | 33.8° |
| C4 | C5 | C21 | H20 | 179.5° | 180.0° |
| C5 | C4 | C3 | H6 | 179.7° | 180.0° |
| C5 | N1 | C6 | H8 | 180.0° | 179.7° |
| C5 | N1 | C6 | O | 3.5° | 5.3° |
| C5 | N1 | C6 | C7 | 173.0° | 174.7° |
| N1 | C5 | C21 | C22 | 178.8° | 180.0° |
| N1 | C5 | C4 | H7 | 1.0° | 0.0° |
| N1 | C5 | C21 | H20 | 1.2° | 0.0° |
| N1 | C6 | O | C7 | 176.4° | 180.0° |
| N1 | C6 | C7 | C8 | 35.5° | 0.0° |
| N1 | C6 | C7 | C20 | 145.6° | 179.7° |
| C6 | N1 | C5 | C21 | 134.8° | 33.5° |
| O | C6 | C7 | C8 | 147.9° | 180.0° |
| O | C6 | C7 | C20 | 31.0° | 0.3° |
| O | C6 | N1 | H8 | 176.5° | 175.0° |
| C6 | C7 | C8 | C20 | 178.9° | 179.7° |
| C6 | C7 | C8 | C9 | 178.6° | 180.0° |
| C6 | C7 | C20 | C11 | 178.8° | 180.0° |
| C7 | C6 | N1 | H8 | 7.0° | 5.0° |
| C6 | C7 | C8 | H9 | 1.4° | 0.1° |
| C6 | C7 | C20 | H19 | 1.3° | 0.0° |
| C7 | C8 | C9 | H9 | 180.0° | 179.9° |
| C7 | C8 | C9 | CL | 175.4° | 180.0° |
| C7 | C8 | C9 | C10 | 1.3° | 0.1° |
| C8 | C7 | C20 | C11 | 0.2° | 0.3° |
| C8 | C7 | C20 | H19 | 179.7° | 179.7° |
| C8 | C9 | CL | C10 | 176.8° | 179.9° |
| C8 | C9 | C10 | C11 | 2.0° | 0.2° |
| C9 | C8 | C7 | C20 | 0.4° | 0.3° |
| C8 | C9 | C10 | H10 | 178.0° | 179.9° |
| CL | C9 | C10 | C11 | 174.7° | 179.8° |
| CL | C9 | C8 | H9 | 4.6° | 0.1° |
| CL | C9 | C10 | H10 | 5.3° | 0.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.8° |
| C9 | C10 | C11 | N2 | 173.2° | 180.0° |
| C9 | C10 | C11 | C20 | 1.9° | 0.2° |
| C10 | C9 | C8 | H9 | 178.7° | 180.0° |
| C10 | C11 | N2 | C20 | 174.9° | 179.8° |
| C10 | C11 | N2 | C12 | 142.8° | 144.5° |
| C10 | C11 | C20 | C7 | 1.0° | 0.0° |
| C10 | C11 | C20 | H19 | 179.0° | 180.0° |
| C10 | C11 | N2 | H11 | 37.3° | 35.5° |
| C11 | N2 | C12 | H11 | 180.0° | 180.0° |
| C11 | N2 | C12 | O1 | 19.7° | 4.6° |
| C11 | N2 | C12 | O2 | 162.1° | 175.5° |
| N2 | C11 | C20 | C7 | 173.8° | 179.7° |
| N2 | C11 | C10 | H10 | 6.8° | 0.2° |
| N2 | C11 | C20 | H19 | 6.2° | 0.2° |
| N2 | C12 | O1 | O2 | 178.0° | 180.0° |
| N2 | C12 | O2 | C13 | 177.2° | 180.0° |
| C12 | N2 | C11 | C20 | 42.3° | 35.7° |
| O1 | C12 | O2 | C13 | 1.1° | 0.1° |
| O1 | C12 | N2 | H11 | 160.3° | 175.4° |
| C12 | O2 | C13 | C14 | 172.6° | 180.0° |
| C12 | O2 | C13 | H12 | 68.1° | 60.0° |
| C12 | O2 | C13 | H13 | 53.2° | 60.0° |
| O2 | C12 | N2 | H11 | 18.0° | 4.5° |
| O2 | C13 | C14 | H12 | 119.3° | 120.1° |
| O2 | C13 | C14 | H13 | 119.3° | 120.0° |
| O2 | C13 | C14 | C15 | 29.5° | 90.0° |
| O2 | C13 | C14 | C19 | 151.0° | 89.9° |
| O2 | C13 | H12 | H13 | 122.0° | 120.0° |
| C13 | C14 | C15 | C19 | 179.5° | 179.9° |
| C13 | C14 | C15 | C16 | 178.9° | 180.0° |
| C13 | C14 | C19 | C18 | 178.8° | 180.0° |
| C14 | C13 | H12 | H13 | 122.0° | 120.0° |
| C13 | C14 | C15 | H14 | 1.1° | 0.2° |
| C13 | C14 | C19 | H18 | 1.3° | 0.1° |
| C14 | C15 | C16 | H14 | 180.0° | 179.8° |
| C14 | C15 | C16 | C17 | 0.0° | 0.0° |
| C15 | C14 | C19 | C18 | 0.8° | 0.1° |
| C15 | C14 | C13 | H12 | 148.8° | 30.1° |
| C15 | C14 | C13 | H13 | 89.8° | 150.1° |
| C15 | C14 | C19 | H18 | 179.2° | 180.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.8° |
| C15 | C16 | C17 | H15 | 180.0° | 179.7° |
| C15 | C16 | C17 | C18 | 0.4° | 0.0° |
| C16 | C15 | C14 | C19 | 0.6° | 0.1° |
| C15 | C16 | C17 | H16 | 179.5° | 180.0° |
| C16 | C17 | C18 | H16 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.3° | 0.0° |
| C17 | C16 | C15 | H14 | 180.0° | 179.8° |
| C16 | C17 | C18 | H17 | 179.7° | 180.0° |
| C17 | C18 | C19 | H17 | 180.0° | 180.0° |
| C17 | C18 | C19 | C14 | 0.3° | 0.1° |
| C17 | C18 | C19 | H18 | 179.7° | 180.0° |
| C18 | C17 | C16 | H15 | 179.6° | 179.7° |
| C18 | C19 | C14 | H18 | 180.0° | 179.9° |
| C19 | C18 | C17 | H16 | 179.7° | 180.0° |
| C19 | C14 | C13 | H12 | 31.6° | 150.0° |
| C19 | C14 | C13 | H13 | 89.7° | 30.0° |
| C19 | C14 | C15 | H14 | 179.4° | 179.7° |
| C14 | C19 | C18 | H17 | 179.7° | 179.9° |
| C11 | C20 | C7 | H19 | 180.0° | 180.0° |
| C20 | C11 | C10 | H10 | 178.1° | 180.0° |
| C20 | C11 | N2 | H11 | 137.7° | 144.3° |
| C20 | C7 | C8 | H9 | 179.6° | 179.8° |
| C5 | C21 | C22 | H20 | 180.0° | 180.0° |
| C5 | C21 | C22 | C2 | 0.3° | 0.0° |
| C21 | C5 | N1 | H8 | 45.2° | 146.2° |
| C21 | C5 | C4 | H7 | 179.8° | 180.0° |
| C5 | C21 | C22 | H21 | 179.8° | 180.0° |
| C21 | C22 | C2 | H21 | 180.0° | 180.0° |
| C2 | C22 | C21 | H20 | 179.7° | 180.0° |
| C22 | C2 | C3 | H6 | 179.4° | 180.0° |
| C22 | C2 | C1 | H | 74.1° | 159.5° |
| H7 | C4 | C3 | H6 | 0.3° | 0.2° |
| H14 | C15 | C16 | H15 | 0.0° | 0.0° |
| H16 | C17 | C18 | H17 | 0.3° | 0.0° |
| H16 | C17 | C16 | H15 | 0.5° | 0.2° |
| H20 | C21 | C22 | H21 | 0.2° | 0.0° |
| H18 | C19 | C18 | H17 | 0.3° | 0.0° |
| H | C1 | N | H22 | 62.7° | 60.1° |
| H | C1 | N | H4 | 57.3° | 176.0° |
| H | C1 | C | H3 | 62.4° | 179.9° |
| H | C1 | C | H2 | 177.6° | 60.0° |
| H | C1 | C | H1 | 57.6° | 59.9° |
| H3 | C | H2 | H1 | 120.0° | 120.0° |
