A1B88
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 | 1.53Å | 1.51Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | N1 | sing | 1.40Å | 1.42Å | |
| N1 | C7 | sing | 1.35Å | 1.36Å | |
| O | C7 | doub | 1.22Å | 1.23Å | |
| C7 | C8 | sing | 1.48Å | 1.50Å | |
| C8 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| CL | C10 | sing | 1.74Å | 1.74Å | |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | N2 | sing | 1.40Å | 1.42Å | |
| N2 | C13 | sing | 1.35Å | 1.36Å | |
| C13 | O1 | doub | 1.21Å | 1.22Å | |
| O2 | C13 | sing | 1.35Å | 1.35Å | |
| C14 | O2 | sing | 1.45Å | 1.46Å | |
| C15 | C14 | sing | 1.51Å | 1.50Å | |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C21 | sing | 1.40Å | 1.39Å | Aromatic |
| C22 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H8 | 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 | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| N | H1 | sing | 1.01Å | 1.00Å | |
| N | H22 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | C1 | 107.2° | 109.5° |
| N | C | H2 | 110.0° | 109.4° |
| N | C | H3 | 110.0° | 109.5° |
| C | N | H1 | 109.5° | 111.0° |
| C | N | H22 | 109.4° | 111.0° |
| C | C1 | C2 | 113.1° | 109.5° |
| C | C1 | H5 | 108.6° | 109.5° |
| C | C1 | H4 | 108.6° | 109.5° |
| C1 | C | H2 | 110.0° | 109.5° |
| C1 | C | H3 | 110.0° | 109.5° |
| C1 | C2 | C3 | 120.6° | 120.0° |
| C1 | C2 | C22 | 120.4° | 119.9° |
| C2 | C1 | H5 | 108.5° | 109.4° |
| C2 | C1 | H4 | 108.5° | 109.4° |
| C2 | C3 | C4 | 120.8° | 120.1° |
| C3 | C2 | C22 | 118.5° | 120.1° |
| C2 | C3 | H6 | 119.6° | 119.9° |
| C3 | C4 | C5 | 120.3° | 120.1° |
| C3 | C4 | H7 | 119.9° | 120.0° |
| C4 | C3 | H6 | 119.6° | 119.9° |
| C4 | C5 | C6 | 119.8° | 119.9° |
| C5 | C4 | H7 | 119.8° | 119.9° |
| C4 | C5 | H8 | 120.1° | 120.0° |
| C5 | C6 | N1 | 119.3° | 120.1° |
| C5 | C6 | C22 | 119.6° | 119.9° |
| C6 | C5 | H8 | 120.1° | 120.0° |
| C6 | N1 | C7 | 126.7° | 120.0° |
| N1 | C6 | C22 | 121.1° | 120.0° |
| C6 | N1 | H9 | 116.7° | 120.0° |
| N1 | C7 | O | 122.9° | 120.0° |
| N1 | C7 | C8 | 116.6° | 120.0° |
| C7 | N1 | H9 | 116.6° | 120.0° |
| O | C7 | C8 | 120.4° | 120.0° |
| C7 | C8 | C9 | 123.7° | 120.1° |
| C7 | C8 | C21 | 116.5° | 120.1° |
| C8 | C9 | C10 | 119.1° | 119.9° |
| C9 | C8 | C21 | 119.5° | 119.8° |
| C8 | C9 | H10 | 120.4° | 120.0° |
| C9 | C10 | CL | 119.1° | 119.9° |
| C9 | C10 | C11 | 122.0° | 120.2° |
| C10 | C9 | H10 | 120.5° | 120.1° |
| CL | C10 | C11 | 118.8° | 119.9° |
| C10 | C11 | C12 | 118.8° | 120.2° |
| C10 | C11 | H11 | 120.6° | 119.9° |
| C11 | C12 | N2 | 120.2° | 120.0° |
| C11 | C12 | C21 | 119.9° | 120.1° |
| C12 | C11 | H11 | 120.6° | 119.9° |
| C12 | N2 | C13 | 127.2° | 120.0° |
| N2 | C12 | C21 | 119.7° | 120.0° |
| C12 | N2 | H12 | 116.4° | 120.0° |
| N2 | C13 | O1 | 126.4° | 120.1° |
| N2 | C13 | O2 | 108.8° | 120.0° |
| C13 | N2 | H12 | 116.4° | 120.0° |
| O1 | C13 | O2 | 124.6° | 120.0° |
| C13 | O2 | C14 | 116.9° | 117.0° |
| O2 | C14 | C15 | 108.8° | 109.5° |
| O2 | C14 | H14 | 109.6° | 109.5° |
| O2 | C14 | H13 | 109.7° | 109.4° |
| C14 | C15 | C16 | 120.6° | 120.0° |
| C14 | C15 | C20 | 121.0° | 120.0° |
| C15 | C14 | H14 | 109.6° | 109.5° |
| C15 | C14 | H13 | 109.6° | 109.5° |
| C15 | C16 | C17 | 120.7° | 120.0° |
| C16 | C15 | C20 | 118.5° | 120.0° |
| C15 | C16 | H15 | 119.6° | 120.0° |
| C16 | C17 | C18 | 120.2° | 120.0° |
| C16 | C17 | H16 | 119.9° | 120.0° |
| C17 | C16 | H15 | 119.6° | 120.0° |
| C17 | C18 | C19 | 119.7° | 120.0° |
| C18 | C17 | H16 | 119.9° | 120.0° |
| C17 | C18 | H17 | 120.2° | 120.0° |
| C18 | C19 | C20 | 120.2° | 120.0° |
| C18 | C19 | H18 | 119.9° | 120.0° |
| C19 | C18 | H17 | 120.1° | 120.0° |
| C19 | C20 | C15 | 120.7° | 120.0° |
| C19 | C20 | H19 | 119.7° | 120.0° |
| C20 | C19 | H18 | 119.9° | 120.0° |
| C15 | C20 | H19 | 119.6° | 120.0° |
| C12 | C21 | C8 | 120.5° | 119.7° |
| C12 | C21 | H20 | 119.7° | 120.2° |
| C8 | C21 | H20 | 119.7° | 120.1° |
| C6 | C22 | C2 | 121.0° | 119.9° |
| C6 | C22 | H21 | 119.5° | 120.1° |
| C2 | C22 | H21 | 119.5° | 120.1° |
| H14 | C14 | H13 | 109.5° | 109.4° |
| H5 | C1 | H4 | 109.5° | 109.5° |
| H2 | C | H3 | 109.5° | 109.5° |
| H1 | N | H22 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | C1 | H2 | 119.6° | 120.0° |
| N | C | C1 | H3 | 119.7° | 120.0° |
| N | C | C1 | C2 | 58.2° | 180.0° |
| N | C | C1 | H5 | 62.3° | 60.0° |
| N | C | C1 | H4 | 178.8° | 60.0° |
| N | C | H2 | H3 | 121.0° | 120.0° |
| C | N | H1 | H22 | 120.0° | 123.9° |
| C | C1 | C2 | H5 | 120.6° | 120.0° |
| C | C1 | C2 | H4 | 120.5° | 120.0° |
| C | C1 | C2 | C3 | 61.8° | 90.0° |
| C | C1 | C2 | C22 | 126.5° | 90.5° |
| C | C1 | H5 | H4 | 118.4° | 120.1° |
| C1 | C | H2 | H3 | 121.1° | 120.0° |
| C1 | C | N | H1 | 180.0° | 180.0° |
| C1 | C | N | H22 | 60.0° | 56.1° |
| C1 | C2 | C3 | C22 | 171.8° | 179.5° |
| C1 | C2 | C3 | C4 | 168.7° | 180.0° |
| C1 | C2 | C22 | C6 | 168.1° | 179.8° |
| C1 | C2 | C22 | H21 | 11.9° | 0.3° |
| C1 | C2 | C3 | H6 | 11.3° | 0.4° |
| C2 | C1 | H5 | H4 | 118.3° | 119.9° |
| C2 | C1 | C | H2 | 177.9° | 60.0° |
| C2 | C1 | C | H3 | 61.4° | 60.0° |
| C2 | C3 | C4 | H6 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 0.5° | 0.5° |
| C3 | C2 | C22 | C6 | 3.7° | 0.3° |
| C2 | C3 | C4 | H7 | 179.5° | 179.8° |
| C3 | C2 | C22 | H21 | 176.3° | 179.8° |
| C3 | C2 | C1 | H5 | 177.6° | 150.0° |
| C3 | C2 | C1 | H4 | 58.7° | 30.0° |
| C3 | C4 | C5 | H7 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 1.5° | 0.3° |
| C4 | C3 | C2 | C22 | 3.1° | 0.5° |
| C3 | C4 | C5 | H8 | 178.5° | 179.7° |
| C4 | C5 | C6 | H8 | 180.0° | 180.0° |
| C4 | C5 | C6 | N1 | 180.0° | 180.0° |
| C4 | C5 | C6 | C22 | 0.9° | 0.0° |
| C5 | C4 | C3 | H6 | 179.5° | 180.0° |
| C5 | C6 | N1 | C22 | 179.1° | 180.0° |
| C5 | C6 | N1 | C7 | 42.7° | 33.9° |
| C5 | C6 | C22 | C2 | 1.8° | 0.0° |
| C5 | C6 | N1 | H9 | 137.3° | 145.7° |
| C6 | C5 | C4 | H7 | 178.5° | 179.9° |
| C5 | C6 | C22 | H21 | 178.2° | 179.9° |
| C6 | N1 | C7 | H9 | 180.0° | 179.7° |
| C6 | N1 | C7 | O | 0.3° | 5.1° |
| C6 | N1 | C7 | C8 | 179.3° | 175.0° |
| N1 | C6 | C22 | C2 | 177.3° | 180.0° |
| N1 | C6 | C5 | H8 | 0.0° | 0.0° |
| N1 | C6 | C22 | H21 | 2.7° | 0.0° |
| N1 | C7 | O | C8 | 179.6° | 180.0° |
| N1 | C7 | C8 | C9 | 27.4° | 0.1° |
| N1 | C7 | C8 | C21 | 158.3° | 179.7° |
| C7 | N1 | C6 | C22 | 138.1° | 146.0° |
| O | C7 | C8 | C9 | 153.0° | 180.0° |
| O | C7 | C8 | C21 | 21.3° | 0.3° |
| O | C7 | N1 | H9 | 179.7° | 175.3° |
| C7 | C8 | C9 | C21 | 174.2° | 179.7° |
| C7 | C8 | C9 | C10 | 171.7° | 179.8° |
| C7 | C8 | C21 | C12 | 174.0° | 180.0° |
| C8 | C7 | N1 | H9 | 0.7° | 4.7° |
| C7 | C8 | C21 | H20 | 6.0° | 0.1° |
| C7 | C8 | C9 | H10 | 8.4° | 0.1° |
| C8 | C9 | C10 | H10 | 180.0° | 179.7° |
| C8 | C9 | C10 | CL | 175.4° | 179.8° |
| C8 | C9 | C10 | C11 | 2.2° | 0.6° |
| C9 | C8 | C21 | C12 | 0.6° | 0.3° |
| C9 | C8 | C21 | H20 | 179.4° | 179.7° |
| C9 | C10 | CL | C11 | 177.7° | 179.7° |
| C9 | C10 | C11 | C12 | 0.1° | 0.3° |
| C10 | C9 | C8 | C21 | 2.5° | 0.5° |
| C9 | C10 | C11 | H11 | 179.9° | 180.0° |
| CL | C10 | C11 | C12 | 177.7° | 180.0° |
| CL | C10 | C11 | H11 | 2.3° | 0.3° |
| CL | C10 | C9 | H10 | 4.6° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.7° |
| C10 | C11 | C12 | N2 | 172.2° | 180.0° |
| C10 | C11 | C12 | C21 | 2.1° | 0.1° |
| C11 | C10 | C9 | H10 | 177.8° | 179.7° |
| C11 | C12 | N2 | C21 | 174.3° | 179.9° |
| C11 | C12 | N2 | C13 | 41.6° | 146.4° |
| C11 | C12 | C21 | C8 | 1.7° | 0.1° |
| C11 | C12 | C21 | H20 | 178.3° | 180.0° |
| C11 | C12 | N2 | H12 | 138.4° | 33.6° |
| C12 | N2 | C13 | H12 | 180.0° | 180.0° |
| C12 | N2 | C13 | O1 | 71.4° | 5.5° |
| C12 | N2 | C13 | O2 | 112.1° | 174.5° |
| N2 | C12 | C21 | C8 | 172.6° | 180.0° |
| N2 | C12 | C21 | H20 | 7.4° | 0.0° |
| N2 | C12 | C11 | H11 | 7.8° | 0.3° |
| N2 | C13 | O1 | O2 | 176.0° | 179.9° |
| N2 | C13 | O2 | C14 | 175.4° | 180.0° |
| C13 | N2 | C12 | C21 | 144.2° | 33.5° |
| O1 | C13 | O2 | C14 | 1.2° | 0.1° |
| O1 | C13 | N2 | H12 | 108.6° | 174.5° |
| C13 | O2 | C14 | C15 | 173.8° | 180.0° |
| C13 | O2 | C14 | H14 | 53.9° | 59.9° |
| C13 | O2 | C14 | H13 | 66.3° | 60.0° |
| O2 | C13 | N2 | H12 | 67.9° | 5.5° |
| O2 | C14 | C15 | H14 | 119.9° | 120.0° |
| O2 | C14 | C15 | H13 | 119.9° | 120.0° |
| O2 | C14 | C15 | C16 | 16.5° | 89.9° |
| O2 | C14 | C15 | C20 | 163.2° | 90.2° |
| O2 | C14 | H14 | H13 | 120.3° | 119.9° |
| C14 | C15 | C16 | C20 | 179.7° | 179.9° |
| C14 | C15 | C16 | C17 | 179.5° | 179.7° |
| C14 | C15 | C20 | C19 | 179.5° | 180.0° |
| C14 | C15 | C20 | H19 | 0.5° | 0.1° |
| C15 | C14 | H14 | H13 | 120.3° | 120.0° |
| C14 | C15 | C16 | H15 | 0.4° | 0.2° |
| C15 | C16 | C17 | H15 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.1° | 0.5° |
| C16 | C15 | C20 | C19 | 0.3° | 0.1° |
| C15 | C16 | C17 | H16 | 179.9° | 179.8° |
| C16 | C15 | C20 | H19 | 179.7° | 179.7° |
| C16 | C15 | C14 | H14 | 103.4° | 150.1° |
| C16 | C15 | C14 | H13 | 136.4° | 30.1° |
| C16 | C17 | C18 | H16 | 180.0° | 179.7° |
| C16 | C17 | C18 | C19 | 0.3° | 0.2° |
| C17 | C16 | C15 | C20 | 0.2° | 0.4° |
| C16 | C17 | C18 | H17 | 179.7° | 180.0° |
| C17 | C18 | C19 | H17 | 180.0° | 179.8° |
| C17 | C18 | C19 | C20 | 0.2° | 0.1° |
| C17 | C18 | C19 | H18 | 179.8° | 180.0° |
| C18 | C17 | C16 | H15 | 179.9° | 179.6° |
| C18 | C19 | C20 | H18 | 180.0° | 179.9° |
| C18 | C19 | C20 | C15 | 0.1° | 0.1° |
| C19 | C18 | C17 | H16 | 179.7° | 179.9° |
| C18 | C19 | C20 | H19 | 179.9° | 180.0° |
| C19 | C20 | C15 | H19 | 180.0° | 179.8° |
| C20 | C19 | C18 | H17 | 179.8° | 179.7° |
| C20 | C15 | C14 | H14 | 76.9° | 29.8° |
| C20 | C15 | C14 | H13 | 43.3° | 149.8° |
| C15 | C20 | C19 | H18 | 179.9° | 179.9° |
| C20 | C15 | C16 | H15 | 179.8° | 179.7° |
| C12 | C21 | C8 | H20 | 180.0° | 180.0° |
| C21 | C12 | N2 | H12 | 35.9° | 146.5° |
| C21 | C12 | C11 | H11 | 177.9° | 179.8° |
| C21 | C8 | C9 | H10 | 177.5° | 179.7° |
| C6 | C22 | C2 | H21 | 180.0° | 179.9° |
| C22 | C6 | N1 | H9 | 41.9° | 34.3° |
| C22 | C6 | C5 | H8 | 179.1° | 180.0° |
| C22 | C2 | C3 | H6 | 176.9° | 180.0° |
| C22 | C2 | C1 | H5 | 6.0° | 29.5° |
| C22 | C2 | C1 | H4 | 113.0° | 149.5° |
| H7 | C4 | C5 | H8 | 1.5° | 0.1° |
| H7 | C4 | C3 | H6 | 0.5° | 0.3° |
| H16 | C17 | C18 | H17 | 0.3° | 0.3° |
| H16 | C17 | C16 | H15 | 0.1° | 0.1° |
| H19 | C20 | C19 | H18 | 0.1° | 0.1° |
| H18 | C19 | C18 | H17 | 0.1° | 0.2° |
| H5 | C1 | C | H2 | 57.3° | 180.0° |
| H5 | C1 | C | H3 | 178.0° | 60.0° |
| H4 | C1 | C | H2 | 61.6° | 59.9° |
| H4 | C1 | C | H3 | 59.1° | 180.0° |
| H2 | C | N | H1 | 60.4° | 60.0° |
| H2 | C | N | H22 | 59.6° | 176.1° |
| H3 | C | N | H1 | 60.3° | 60.0° |
| H3 | C | N | H22 | 179.7° | 63.9° |
