A1BNZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.35Å | 1.32Å | |
| O | C | doub | 1.21Å | 1.23Å | |
| C | C1 | sing | 1.51Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C5 | sing | 1.35Å | 1.35Å | |
| O1 | C5 | doub | 1.21Å | 1.22Å | |
| C5 | C6 | sing | 1.51Å | 1.53Å | |
| C6 | C7 | sing | 1.53Å | 1.55Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | F | sing | 1.35Å | 1.36Å | |
| C12 | C11 | sing | 1.38Å | 1.36Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C6 | sing | 1.51Å | 1.52Å | |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.37Å | 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 | N1 | sing | 1.47Å | 1.46Å | |
| C1 | C20 | sing | 1.53Å | 1.53Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C15 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | H22 | sing | 1.09Å | 1.10Å | |
| C20 | H21 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H20 | sing | 1.08Å | 1.08Å | |
| C18 | H19 | sing | 1.08Å | 1.08Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| N | H3 | sing | 0.97Å | 1.00Å | |
| N | H2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | O | 123.0° | 120.0° |
| N | C | C1 | 115.8° | 120.0° |
| C | N | H3 | 120.0° | 120.0° |
| C | N | H2 | 120.0° | 120.0° |
| O | C | C1 | 121.1° | 120.0° |
| C | C1 | C2 | 111.6° | 109.5° |
| C | C1 | C20 | 109.9° | 109.7° |
| C | C1 | H | 108.8° | 109.5° |
| C1 | C2 | C3 | 111.3° | 109.7° |
| C2 | C1 | C20 | 109.2° | 109.3° |
| C1 | C2 | H5 | 109.0° | 109.2° |
| C1 | C2 | H4 | 109.0° | 109.6° |
| C2 | C1 | H | 108.6° | 109.5° |
| C2 | C3 | C4 | 111.0° | 109.3° |
| C2 | C3 | H7 | 109.1° | 109.5° |
| C2 | C3 | H6 | 109.1° | 109.5° |
| C3 | C2 | H5 | 109.0° | 109.5° |
| C3 | C2 | H4 | 109.0° | 109.5° |
| C3 | C4 | N1 | 111.1° | 108.8° |
| C3 | C4 | H9 | 109.0° | 109.6° |
| C3 | C4 | H8 | 109.1° | 109.7° |
| C4 | C3 | H7 | 109.1° | 109.6° |
| C4 | C3 | H6 | 109.1° | 109.5° |
| C4 | N1 | C5 | 125.8° | 120.6° |
| C4 | N1 | C20 | 113.4° | 118.8° |
| N1 | C4 | H9 | 109.1° | 109.6° |
| N1 | C4 | H8 | 109.0° | 109.6° |
| N1 | C5 | O1 | 121.5° | 119.9° |
| N1 | C5 | C6 | 118.4° | 120.0° |
| C5 | N1 | C20 | 120.8° | 120.6° |
| O1 | C5 | C6 | 120.0° | 120.1° |
| C5 | C6 | C7 | 110.2° | 109.4° |
| C5 | C6 | C14 | 102.5° | 109.5° |
| C5 | C6 | H1 | 109.8° | 109.5° |
| C6 | C7 | C8 | 113.2° | 109.5° |
| C7 | C6 | C14 | 114.7° | 109.5° |
| C7 | C6 | H1 | 109.5° | 109.5° |
| C6 | C7 | H10 | 108.6° | 109.5° |
| C6 | C7 | H11 | 108.5° | 109.5° |
| C7 | C8 | C9 | 121.0° | 120.0° |
| C7 | C8 | C13 | 120.7° | 120.0° |
| C8 | C7 | H10 | 108.6° | 109.5° |
| C8 | C7 | H11 | 108.5° | 109.4° |
| C8 | C9 | C10 | 121.2° | 120.0° |
| C9 | C8 | C13 | 118.2° | 120.0° |
| C8 | C9 | H12 | 119.4° | 120.0° |
| C9 | C10 | C11 | 118.3° | 120.0° |
| C9 | C10 | H13 | 120.9° | 120.0° |
| C10 | C9 | H12 | 119.4° | 120.0° |
| C10 | C11 | F | 118.8° | 120.0° |
| C10 | C11 | C12 | 122.8° | 120.0° |
| C11 | C10 | H13 | 120.9° | 120.0° |
| F | C11 | C12 | 118.5° | 120.0° |
| C11 | C12 | C13 | 118.2° | 119.9° |
| C11 | C12 | H14 | 120.9° | 120.0° |
| C12 | C13 | C8 | 121.3° | 120.0° |
| C12 | C13 | H15 | 119.3° | 119.9° |
| C13 | C12 | H14 | 120.9° | 120.0° |
| C8 | C13 | H15 | 119.4° | 120.0° |
| C6 | C14 | C15 | 119.9° | 120.0° |
| C6 | C14 | C19 | 121.7° | 120.0° |
| C14 | C6 | H1 | 109.9° | 109.5° |
| C14 | C15 | C16 | 120.8° | 120.0° |
| C15 | C14 | C19 | 118.4° | 120.0° |
| C14 | C15 | H16 | 119.6° | 120.0° |
| C15 | C16 | C17 | 120.2° | 120.0° |
| C16 | C15 | H16 | 119.6° | 120.0° |
| C15 | C16 | H17 | 119.9° | 120.0° |
| C16 | C17 | C18 | 119.8° | 120.0° |
| C16 | C17 | H18 | 120.1° | 120.0° |
| C17 | C16 | H17 | 119.9° | 120.1° |
| C17 | C18 | C19 | 120.2° | 120.0° |
| C18 | C17 | H18 | 120.1° | 120.0° |
| C17 | C18 | H19 | 119.9° | 120.0° |
| C18 | C19 | C14 | 120.5° | 120.0° |
| C18 | C19 | H20 | 119.7° | 120.0° |
| C19 | C18 | H19 | 119.9° | 120.0° |
| C14 | C19 | H20 | 119.8° | 120.0° |
| N1 | C20 | C1 | 109.1° | 108.8° |
| N1 | C20 | H22 | 109.6° | 109.6° |
| N1 | C20 | H21 | 109.6° | 109.5° |
| C1 | C20 | H22 | 109.6° | 109.7° |
| C1 | C20 | H21 | 109.6° | 109.7° |
| C20 | C1 | H | 108.7° | 109.3° |
| H9 | C4 | H8 | 109.5° | 109.5° |
| H10 | C7 | H11 | 109.5° | 109.4° |
| H22 | C20 | H21 | 109.4° | 109.6° |
| H7 | C3 | H6 | 109.5° | 109.5° |
| H5 | C2 | H4 | 109.5° | 109.5° |
| H3 | N | H2 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | O | C1 | 178.4° | 180.0° |
| N | C | C1 | C2 | 111.6° | 60.0° |
| N | C | C1 | C20 | 127.1° | 180.0° |
| N | C | C1 | H | 8.2° | 60.1° |
| C | N | H3 | H2 | 180.0° | 180.0° |
| O | C | C1 | C2 | 69.8° | 120.0° |
| O | C | C1 | C20 | 51.5° | 0.1° |
| O | C | C1 | H | 170.4° | 119.9° |
| O | C | N | H3 | 0.0° | 180.0° |
| O | C | N | H2 | 180.0° | 0.0° |
| C | C1 | C2 | C20 | 121.7° | 120.2° |
| C | C1 | C2 | H | 119.9° | 120.1° |
| C | C1 | C2 | C3 | 177.8° | 178.7° |
| C | C1 | C20 | N1 | 178.1° | 174.6° |
| C | C1 | C20 | H | 119.0° | 120.1° |
| C | C1 | C20 | H22 | 58.2° | 65.6° |
| C | C1 | C20 | H21 | 61.9° | 54.8° |
| C | C1 | C2 | H5 | 62.0° | 61.3° |
| C | C1 | C2 | H4 | 57.5° | 58.6° |
| C1 | C | N | H3 | 178.5° | 0.0° |
| C1 | C | N | H2 | 1.5° | 180.0° |
| C1 | C2 | C3 | H5 | 120.3° | 119.8° |
| C1 | C2 | C3 | H4 | 120.3° | 120.2° |
| C1 | C2 | C3 | C4 | 52.3° | 61.1° |
| C2 | C1 | C20 | N1 | 59.2° | 54.5° |
| C2 | C1 | C20 | H | 118.3° | 119.8° |
| C2 | C1 | C20 | H22 | 179.1° | 174.3° |
| C2 | C1 | C20 | H21 | 60.8° | 65.3° |
| C1 | C2 | C3 | H7 | 68.0° | 178.9° |
| C1 | C2 | C3 | H6 | 172.5° | 58.8° |
| C1 | C2 | H5 | H4 | 119.1° | 119.9° |
| C2 | C3 | C4 | H7 | 120.2° | 119.9° |
| C2 | C3 | C4 | H6 | 120.2° | 119.9° |
| C2 | C3 | C4 | N1 | 51.6° | 54.6° |
| C3 | C2 | C1 | C20 | 56.1° | 61.1° |
| C2 | C3 | C4 | H9 | 171.8° | 65.2° |
| C2 | C3 | C4 | H8 | 68.7° | 174.5° |
| C2 | C3 | H7 | H6 | 119.3° | 120.0° |
| C3 | C2 | H5 | H4 | 119.2° | 120.0° |
| C3 | C2 | C1 | H | 62.3° | 58.6° |
| C3 | C4 | N1 | H9 | 120.3° | 119.8° |
| C3 | C4 | N1 | H8 | 120.2° | 120.0° |
| C3 | C4 | N1 | C5 | 120.6° | 126.4° |
| C3 | C4 | N1 | C20 | 57.4° | 53.8° |
| C3 | C4 | H9 | H8 | 119.2° | 120.4° |
| C4 | C3 | H7 | H6 | 119.3° | 120.1° |
| C4 | C3 | C2 | H5 | 172.5° | 58.7° |
| C4 | C3 | C2 | H4 | 68.0° | 178.7° |
| C4 | N1 | C5 | C20 | 177.9° | 179.8° |
| C4 | N1 | C5 | O1 | 179.0° | 175.2° |
| C4 | N1 | C5 | C6 | 0.3° | 4.8° |
| C4 | N1 | C20 | C1 | 61.2° | 53.8° |
| N1 | C4 | H9 | H8 | 119.2° | 120.3° |
| C4 | N1 | C20 | H22 | 178.9° | 173.7° |
| C4 | N1 | C20 | H21 | 58.8° | 66.1° |
| N1 | C4 | C3 | H7 | 68.7° | 174.5° |
| N1 | C4 | C3 | H6 | 171.8° | 65.4° |
| N1 | C5 | O1 | C6 | 178.6° | 180.0° |
| N1 | C5 | C6 | C7 | 114.3° | 155.2° |
| N1 | C5 | C6 | C14 | 123.2° | 84.8° |
| C5 | N1 | C20 | C1 | 116.9° | 126.4° |
| C5 | N1 | C4 | H9 | 0.4° | 113.8° |
| C5 | N1 | C4 | H8 | 119.2° | 6.4° |
| N1 | C5 | C6 | H1 | 6.4° | 35.2° |
| C5 | N1 | C20 | H22 | 3.0° | 6.5° |
| C5 | N1 | C20 | H21 | 123.1° | 113.7° |
| O1 | C5 | C6 | C7 | 67.0° | 24.8° |
| O1 | C5 | C6 | C14 | 55.5° | 95.1° |
| O1 | C5 | N1 | C20 | 1.1° | 4.6° |
| O1 | C5 | C6 | H1 | 172.3° | 144.8° |
| C5 | C6 | C7 | C14 | 115.1° | 120.0° |
| C5 | C6 | C7 | H1 | 120.9° | 120.0° |
| C5 | C6 | C7 | C8 | 75.9° | 175.0° |
| C5 | C6 | C14 | H1 | 116.7° | 120.1° |
| C5 | C6 | C14 | C15 | 56.4° | 125.0° |
| C5 | C6 | C14 | C19 | 125.2° | 55.0° |
| C6 | C5 | N1 | C20 | 177.6° | 175.4° |
| C5 | C6 | C7 | H10 | 44.7° | 55.0° |
| C5 | C6 | C7 | H11 | 163.6° | 65.0° |
| C6 | C7 | C8 | H10 | 120.6° | 120.0° |
| C6 | C7 | C8 | H11 | 120.5° | 120.0° |
| C6 | C7 | C8 | C9 | 88.0° | 90.0° |
| C6 | C7 | C8 | C13 | 91.9° | 89.7° |
| C7 | C6 | C14 | H1 | 123.9° | 120.0° |
| C7 | C6 | C14 | C15 | 175.9° | 115.0° |
| C7 | C6 | C14 | C19 | 5.8° | 65.0° |
| C6 | C7 | H10 | H11 | 118.3° | 120.0° |
| C7 | C8 | C9 | C13 | 179.9° | 179.7° |
| C7 | C8 | C9 | C10 | 179.3° | 180.0° |
| C7 | C8 | C13 | C12 | 179.5° | 180.0° |
| C8 | C7 | C6 | C14 | 169.0° | 65.0° |
| C8 | C7 | C6 | H1 | 45.0° | 55.0° |
| C8 | C7 | H10 | H11 | 118.3° | 119.9° |
| C7 | C8 | C13 | H15 | 0.4° | 0.1° |
| C7 | C8 | C9 | H12 | 0.7° | 0.0° |
| C8 | C9 | C10 | H12 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.1° | 0.0° |
| C9 | C8 | C13 | C12 | 0.4° | 0.3° |
| C9 | C8 | C7 | H10 | 151.4° | 30.1° |
| C9 | C8 | C7 | H11 | 32.5° | 150.0° |
| C8 | C9 | C10 | H13 | 179.9° | 179.7° |
| C9 | C8 | C13 | H15 | 179.7° | 179.8° |
| C9 | C10 | C11 | H13 | 180.0° | 179.7° |
| C9 | C10 | C11 | F | 178.8° | 179.7° |
| C9 | C10 | C11 | C12 | 0.7° | 0.3° |
| C10 | C9 | C8 | C13 | 0.6° | 0.3° |
| C10 | C11 | F | C12 | 179.4° | 180.0° |
| C10 | C11 | C12 | C13 | 0.8° | 0.2° |
| C11 | C10 | C9 | H12 | 179.9° | 180.0° |
| C10 | C11 | C12 | H14 | 179.2° | 179.7° |
| F | C11 | C12 | C13 | 178.6° | 179.8° |
| F | C11 | C10 | H13 | 1.2° | 0.0° |
| F | C11 | C12 | H14 | 1.4° | 0.3° |
| C11 | C12 | C13 | H14 | 180.0° | 179.9° |
| C11 | C12 | C13 | C8 | 0.3° | 0.1° |
| C12 | C11 | C10 | H13 | 179.4° | 180.0° |
| C11 | C12 | C13 | H15 | 179.6° | 180.0° |
| C12 | C13 | C8 | H15 | 180.0° | 179.9° |
| C13 | C8 | C7 | H10 | 28.7° | 150.3° |
| C13 | C8 | C7 | H11 | 147.6° | 30.3° |
| C13 | C8 | C9 | H12 | 179.4° | 179.7° |
| C8 | C13 | C12 | H14 | 179.7° | 180.0° |
| C6 | C14 | C15 | C19 | 178.4° | 180.0° |
| C6 | C14 | C15 | C16 | 176.4° | 180.0° |
| C6 | C14 | C19 | C18 | 176.9° | 179.9° |
| C14 | C6 | C7 | H10 | 70.4° | 175.0° |
| C14 | C6 | C7 | H11 | 48.5° | 55.0° |
| C6 | C14 | C15 | H16 | 3.6° | 0.3° |
| C6 | C14 | C19 | H20 | 3.1° | 0.1° |
| C14 | C15 | C16 | H16 | 180.0° | 179.6° |
| C14 | C15 | C16 | C17 | 0.6° | 0.1° |
| C15 | C14 | C19 | C18 | 1.4° | 0.1° |
| C15 | C14 | C6 | H1 | 60.2° | 5.0° |
| C15 | C14 | C19 | H20 | 178.6° | 179.9° |
| C14 | C15 | C16 | H17 | 179.4° | 179.7° |
| C15 | C16 | C17 | H17 | 180.0° | 179.7° |
| C15 | C16 | C17 | C18 | 1.4° | 0.1° |
| C16 | C15 | C14 | C19 | 2.0° | 0.0° |
| C15 | C16 | C17 | H18 | 178.6° | 180.0° |
| C16 | C17 | C18 | H18 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 1.9° | 0.0° |
| C17 | C16 | C15 | H16 | 179.5° | 179.7° |
| C16 | C17 | C18 | H19 | 178.1° | 180.0° |
| C17 | C18 | C19 | H19 | 180.0° | 179.9° |
| C17 | C18 | C19 | C14 | 0.5° | 0.1° |
| C17 | C18 | C19 | H20 | 179.5° | 180.0° |
| C18 | C17 | C16 | H17 | 178.6° | 179.7° |
| C18 | C19 | C14 | H20 | 180.0° | 179.9° |
| C19 | C18 | C17 | H18 | 178.1° | 179.9° |
| C19 | C14 | C6 | H1 | 118.1° | 175.0° |
| C19 | C14 | C15 | H16 | 178.0° | 179.7° |
| C14 | C19 | C18 | H19 | 179.5° | 180.0° |
| N1 | C20 | C1 | H22 | 120.0° | 119.8° |
| N1 | C20 | C1 | H21 | 120.0° | 119.8° |
| C20 | N1 | C4 | H9 | 177.7° | 66.0° |
| C20 | N1 | C4 | H8 | 62.8° | 173.8° |
| N1 | C20 | H22 | H21 | 120.2° | 120.2° |
| N1 | C20 | C1 | H | 59.1° | 65.3° |
| C1 | C20 | H22 | H21 | 120.2° | 120.5° |
| C20 | C1 | C2 | H5 | 176.3° | 58.9° |
| C20 | C1 | C2 | H4 | 64.2° | 178.8° |
| H9 | C4 | C3 | H7 | 51.6° | 54.7° |
| H9 | C4 | C3 | H6 | 67.9° | 174.9° |
| H8 | C4 | C3 | H7 | 171.1° | 65.6° |
| H8 | C4 | C3 | H6 | 51.6° | 54.6° |
| H1 | C6 | C7 | H10 | 165.5° | 65.0° |
| H1 | C6 | C7 | H11 | 75.6° | 175.0° |
| H13 | C10 | C9 | H12 | 0.1° | 0.3° |
| H15 | C13 | C12 | H14 | 0.3° | 0.1° |
| H16 | C15 | C16 | H17 | 0.5° | 0.0° |
| H18 | C17 | C18 | H19 | 2.0° | 0.0° |
| H18 | C17 | C16 | H17 | 1.4° | 0.2° |
| H22 | C20 | C1 | H | 60.8° | 54.5° |
| H21 | C20 | C1 | H | 179.1° | 174.9° |
| H20 | C19 | C18 | H19 | 0.5° | 0.1° |
| H7 | C3 | C2 | H5 | 52.3° | 61.3° |
| H7 | C3 | C2 | H4 | 171.8° | 58.7° |
| H6 | C3 | C2 | H5 | 67.2° | 178.6° |
| H6 | C3 | C2 | H4 | 52.2° | 61.4° |
| H5 | C2 | C1 | H | 58.0° | 178.6° |
| H4 | C2 | C1 | H | 177.4° | 61.6° |
