A1BR2
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 | 1.52Å | |
| C4 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C5 | sing | 1.35Å | 1.35Å | |
| C5 | O1 | doub | 1.21Å | 1.22Å | |
| C6 | C5 | sing | 1.51Å | 1.53Å | |
| C7 | C6 | sing | 1.51Å | 1.53Å | |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C6 | sing | 1.51Å | 1.52Å | |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.37Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | N1 | sing | 1.47Å | 1.46Å | |
| C1 | C19 | sing | 1.54Å | 1.53Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H18 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| C18 | H19 | sing | 1.08Å | 1.08Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | O | 123.1° | 120.0° |
| N | C | C1 | 115.8° | 120.0° |
| C | N | H1 | 120.0° | 120.0° |
| C | N | H2 | 120.0° | 120.0° |
| O | C | C1 | 121.0° | 120.0° |
| C | C1 | C2 | 111.1° | 109.5° |
| C | C1 | C19 | 108.3° | 109.4° |
| C | C1 | H | 109.8° | 109.5° |
| C1 | C2 | C3 | 111.6° | 109.5° |
| C2 | C1 | C19 | 108.3° | 109.3° |
| C1 | C2 | H4 | 108.9° | 109.5° |
| C1 | C2 | H3 | 108.9° | 109.5° |
| C2 | C1 | H | 109.5° | 109.5° |
| C2 | C3 | C4 | 110.7° | 109.3° |
| C2 | C3 | H6 | 109.1° | 109.5° |
| C2 | C3 | H5 | 109.2° | 109.5° |
| C3 | C2 | H4 | 108.9° | 109.5° |
| C3 | C2 | H3 | 108.9° | 109.4° |
| C3 | C4 | N1 | 110.8° | 108.8° |
| C3 | C4 | H7 | 109.2° | 109.6° |
| C3 | C4 | H8 | 109.1° | 109.7° |
| C4 | C3 | H6 | 109.2° | 109.5° |
| C4 | C3 | H5 | 109.2° | 109.5° |
| C4 | N1 | C5 | 126.2° | 120.6° |
| C4 | N1 | C19 | 112.7° | 118.7° |
| N1 | C4 | H7 | 109.1° | 109.6° |
| N1 | C4 | H8 | 109.1° | 109.6° |
| N1 | C5 | O1 | 121.9° | 120.0° |
| N1 | C5 | C6 | 117.3° | 120.0° |
| C5 | N1 | C19 | 120.9° | 120.6° |
| O1 | C5 | C6 | 120.8° | 120.0° |
| C5 | C6 | C7 | 111.6° | 109.5° |
| C5 | C6 | C13 | 109.8° | 109.5° |
| C5 | C6 | H9 | 105.6° | 109.5° |
| C6 | C7 | C8 | 121.4° | 120.0° |
| C6 | C7 | C12 | 120.2° | 120.0° |
| C7 | C6 | C13 | 117.6° | 109.5° |
| C7 | C6 | H9 | 105.7° | 109.5° |
| C7 | C8 | C9 | 120.8° | 120.0° |
| C8 | C7 | C12 | 118.4° | 120.0° |
| C7 | C8 | H10 | 119.6° | 120.0° |
| C8 | C9 | C10 | 120.2° | 120.0° |
| C9 | C8 | H10 | 119.6° | 120.0° |
| C8 | C9 | H11 | 119.9° | 120.0° |
| C9 | C10 | C11 | 119.7° | 120.1° |
| C9 | C10 | H12 | 120.1° | 120.0° |
| C10 | C9 | H11 | 119.9° | 120.1° |
| C10 | C11 | C12 | 120.2° | 120.0° |
| C11 | C10 | H12 | 120.1° | 120.0° |
| C10 | C11 | H13 | 119.9° | 120.0° |
| C11 | C12 | C7 | 120.8° | 120.0° |
| C11 | C12 | H14 | 119.6° | 120.0° |
| C12 | C11 | H13 | 119.9° | 120.0° |
| C7 | C12 | H14 | 119.6° | 120.0° |
| C6 | C13 | C14 | 122.0° | 120.0° |
| C6 | C13 | C18 | 119.5° | 120.0° |
| C13 | C6 | H9 | 105.7° | 109.5° |
| C13 | C14 | C15 | 120.5° | 120.0° |
| C14 | C13 | C18 | 118.4° | 120.0° |
| C13 | C14 | H15 | 119.7° | 120.0° |
| C14 | C15 | C16 | 120.3° | 120.0° |
| C14 | C15 | H16 | 119.9° | 120.0° |
| C15 | C14 | H15 | 119.8° | 120.0° |
| C15 | C16 | C17 | 119.8° | 120.0° |
| C16 | C15 | H16 | 119.8° | 120.0° |
| C15 | C16 | H17 | 120.1° | 120.0° |
| C16 | C17 | C18 | 120.2° | 119.9° |
| C16 | C17 | H18 | 119.9° | 120.0° |
| C17 | C16 | H17 | 120.1° | 120.0° |
| C17 | C18 | C13 | 120.9° | 120.1° |
| C18 | C17 | H18 | 119.9° | 120.0° |
| C17 | C18 | H19 | 119.6° | 120.0° |
| C13 | C18 | H19 | 119.5° | 120.0° |
| N1 | C19 | C1 | 109.2° | 108.5° |
| N1 | C19 | H21 | 109.6° | 109.5° |
| N1 | C19 | H20 | 109.6° | 109.5° |
| C1 | C19 | H21 | 109.5° | 109.7° |
| C1 | C19 | H20 | 109.5° | 109.9° |
| C19 | C1 | H | 109.7° | 109.7° |
| H7 | C4 | H8 | 109.5° | 109.6° |
| H6 | C3 | H5 | 109.5° | 109.5° |
| H4 | C2 | H3 | 109.5° | 109.4° |
| H21 | C19 | H20 | 109.4° | 109.7° |
| H1 | 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° | 179.9° |
| N | C | C1 | C2 | 121.2° | 60.0° |
| N | C | C1 | C19 | 119.9° | 179.7° |
| N | C | C1 | H | 0.1° | 60.1° |
| C | N | H1 | H2 | 180.0° | 180.0° |
| O | C | C1 | C2 | 60.3° | 120.0° |
| O | C | C1 | C19 | 58.6° | 0.3° |
| O | C | C1 | H | 178.4° | 119.9° |
| O | C | N | H1 | 0.0° | 180.0° |
| O | C | N | H2 | 180.0° | 0.0° |
| C | C1 | C2 | C19 | 118.9° | 119.8° |
| C | C1 | C2 | H | 121.5° | 120.1° |
| C | C1 | C2 | C3 | 174.9° | 178.7° |
| C | C1 | C19 | N1 | 179.9° | 174.7° |
| C | C1 | C19 | H | 119.9° | 120.1° |
| C | C1 | C2 | H4 | 64.8° | 61.3° |
| C | C1 | C2 | H3 | 54.5° | 58.7° |
| C | C1 | C19 | H21 | 59.9° | 65.7° |
| C | C1 | C19 | H20 | 60.1° | 54.9° |
| C1 | C | N | H1 | 178.5° | 0.0° |
| C1 | C | N | H2 | 1.5° | 180.0° |
| C1 | C2 | C3 | H4 | 120.3° | 120.0° |
| C1 | C2 | C3 | H3 | 120.3° | 120.0° |
| C1 | C2 | C3 | C4 | 52.9° | 61.4° |
| C2 | C1 | C19 | N1 | 59.5° | 54.9° |
| C2 | C1 | C19 | H | 119.5° | 120.0° |
| C1 | C2 | C3 | H6 | 67.3° | 178.6° |
| C1 | C2 | C3 | H5 | 173.1° | 58.6° |
| C1 | C2 | H4 | H3 | 119.0° | 120.0° |
| C2 | C1 | C19 | H21 | 179.5° | 174.5° |
| C2 | C1 | C19 | H20 | 60.5° | 64.9° |
| C2 | C3 | C4 | H6 | 120.2° | 120.0° |
| C2 | C3 | C4 | H5 | 120.2° | 120.0° |
| C2 | C3 | C4 | N1 | 52.7° | 54.6° |
| C3 | C2 | C1 | C19 | 56.0° | 61.5° |
| C2 | C3 | C4 | H7 | 172.9° | 65.1° |
| C2 | C3 | C4 | H8 | 67.5° | 174.4° |
| C2 | C3 | H6 | H5 | 119.4° | 120.1° |
| C3 | C2 | H4 | H3 | 119.0° | 119.9° |
| C3 | C2 | C1 | H | 63.6° | 58.6° |
| C3 | C4 | N1 | H7 | 120.2° | 119.8° |
| C3 | C4 | N1 | H8 | 120.2° | 119.9° |
| C3 | C4 | N1 | C5 | 117.7° | 126.4° |
| C3 | C4 | N1 | C19 | 58.9° | 53.9° |
| C3 | C4 | H7 | H8 | 119.4° | 120.4° |
| C4 | C3 | H6 | H5 | 119.5° | 120.1° |
| C4 | C3 | C2 | H4 | 173.2° | 58.7° |
| C4 | C3 | C2 | H3 | 67.4° | 178.6° |
| C4 | N1 | C5 | C19 | 176.3° | 179.8° |
| C4 | N1 | C5 | O1 | 176.5° | 180.0° |
| C4 | N1 | C5 | C6 | 5.8° | 0.1° |
| C4 | N1 | C19 | C1 | 62.6° | 53.9° |
| N1 | C4 | H7 | H8 | 119.4° | 120.3° |
| N1 | C4 | C3 | H6 | 67.5° | 174.6° |
| N1 | C4 | C3 | H5 | 172.9° | 65.3° |
| C4 | N1 | C19 | H21 | 177.5° | 173.6° |
| C4 | N1 | C19 | H20 | 57.4° | 66.1° |
| N1 | C5 | O1 | C6 | 177.6° | 179.9° |
| N1 | C5 | C6 | C7 | 86.4° | 60.0° |
| N1 | C5 | C6 | C13 | 141.5° | 180.0° |
| C5 | N1 | C19 | C1 | 114.2° | 126.3° |
| C5 | N1 | C4 | H7 | 2.5° | 113.9° |
| C5 | N1 | C4 | H8 | 122.1° | 6.5° |
| N1 | C5 | C6 | H9 | 28.0° | 60.0° |
| C5 | N1 | C19 | H21 | 5.7° | 6.6° |
| C5 | N1 | C19 | H20 | 125.8° | 113.7° |
| O1 | C5 | C6 | C7 | 96.0° | 120.0° |
| O1 | C5 | C6 | C13 | 36.2° | 0.0° |
| O1 | C5 | N1 | C19 | 7.1° | 0.2° |
| O1 | C5 | C6 | H9 | 149.7° | 120.0° |
| C5 | C6 | C7 | C13 | 128.1° | 120.0° |
| C5 | C6 | C7 | H9 | 114.3° | 120.0° |
| C5 | C6 | C7 | C8 | 52.1° | 131.1° |
| C5 | C6 | C7 | C12 | 124.8° | 48.6° |
| C5 | C6 | C13 | H9 | 113.4° | 120.0° |
| C5 | C6 | C13 | C14 | 113.4° | 124.0° |
| C5 | C6 | C13 | C18 | 63.7° | 55.7° |
| C6 | C5 | N1 | C19 | 170.5° | 179.7° |
| C6 | C7 | C8 | C12 | 177.0° | 179.7° |
| C6 | C7 | C8 | C9 | 177.8° | 180.0° |
| C6 | C7 | C12 | C11 | 178.5° | 180.0° |
| C7 | C6 | C13 | H9 | 117.6° | 120.0° |
| C7 | C6 | C13 | C14 | 15.6° | 115.9° |
| C7 | C6 | C13 | C18 | 167.4° | 64.3° |
| C6 | C7 | C8 | H10 | 2.2° | 0.0° |
| C6 | C7 | C12 | H14 | 1.5° | 0.0° |
| C7 | C8 | C9 | H10 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.3° | 0.0° |
| C8 | C7 | C12 | C11 | 1.4° | 0.3° |
| C8 | C7 | C6 | C13 | 76.0° | 108.9° |
| C8 | C7 | C6 | H9 | 166.4° | 11.1° |
| C8 | C7 | C12 | H14 | 178.6° | 179.7° |
| C7 | C8 | C9 | H11 | 179.7° | 180.0° |
| C8 | C9 | C10 | H11 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.9° | 0.3° |
| C9 | C8 | C7 | C12 | 0.8° | 0.3° |
| C8 | C9 | C10 | H12 | 179.1° | 180.0° |
| C9 | C10 | C11 | H12 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 0.3° | 0.3° |
| C10 | C9 | C8 | H10 | 179.7° | 180.0° |
| C9 | C10 | C11 | H13 | 179.7° | 180.0° |
| C10 | C11 | C12 | H13 | 180.0° | 179.8° |
| C10 | C11 | C12 | C7 | 0.9° | 0.0° |
| C10 | C11 | C12 | H14 | 179.1° | 180.0° |
| C11 | C10 | C9 | H11 | 179.1° | 179.7° |
| C11 | C12 | C7 | H14 | 180.0° | 180.0° |
| C12 | C11 | C10 | H12 | 179.7° | 180.0° |
| C12 | C7 | C6 | C13 | 107.1° | 71.4° |
| C12 | C7 | C6 | H9 | 10.6° | 168.6° |
| C12 | C7 | C8 | H10 | 179.2° | 179.8° |
| C7 | C12 | C11 | H13 | 179.1° | 179.8° |
| C6 | C13 | C14 | C18 | 177.1° | 179.8° |
| C6 | C13 | C14 | C15 | 176.5° | 180.0° |
| C6 | C13 | C18 | C17 | 176.1° | 180.0° |
| C6 | C13 | C18 | H19 | 3.9° | 0.0° |
| C6 | C13 | C14 | H15 | 3.5° | 0.0° |
| C13 | C14 | C15 | H15 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.3° | 0.0° |
| C14 | C13 | C18 | C17 | 1.0° | 0.2° |
| C14 | C13 | C6 | H9 | 133.2° | 4.1° |
| C13 | C14 | C15 | H16 | 179.7° | 179.7° |
| C14 | C13 | C18 | H19 | 179.0° | 179.7° |
| C14 | C15 | C16 | H16 | 180.0° | 179.7° |
| C14 | C15 | C16 | C17 | 0.7° | 0.3° |
| C15 | C14 | C13 | C18 | 0.5° | 0.3° |
| C14 | C15 | C16 | H17 | 179.3° | 179.7° |
| C15 | C16 | C17 | H17 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.2° | 0.3° |
| C15 | C16 | C17 | H18 | 179.8° | 179.7° |
| C16 | C15 | C14 | H15 | 179.7° | 180.0° |
| C16 | C17 | C18 | H18 | 180.0° | 179.9° |
| C16 | C17 | C18 | C13 | 0.7° | 0.1° |
| C17 | C16 | C15 | H16 | 179.3° | 180.0° |
| C16 | C17 | C18 | H19 | 179.3° | 180.0° |
| C17 | C18 | C13 | H19 | 180.0° | 179.9° |
| C18 | C17 | C16 | H17 | 179.8° | 179.6° |
| C18 | C13 | C6 | H9 | 49.8° | 175.7° |
| C13 | C18 | C17 | H18 | 179.3° | 180.0° |
| C18 | C13 | C14 | H15 | 179.5° | 179.8° |
| N1 | C19 | C1 | H21 | 120.0° | 119.6° |
| N1 | C19 | C1 | H20 | 120.0° | 119.8° |
| C19 | N1 | C4 | H7 | 179.1° | 65.9° |
| C19 | N1 | C4 | H8 | 61.3° | 173.8° |
| N1 | C19 | H21 | H20 | 120.1° | 120.2° |
| N1 | C19 | C1 | H | 60.0° | 65.2° |
| C19 | C1 | C2 | H4 | 176.3° | 58.5° |
| C19 | C1 | C2 | H3 | 64.3° | 178.5° |
| C1 | C19 | H21 | H20 | 120.1° | 120.8° |
| H7 | C4 | C3 | H6 | 52.7° | 54.8° |
| H7 | C4 | C3 | H5 | 66.9° | 174.9° |
| H8 | C4 | C3 | H6 | 172.3° | 65.6° |
| H8 | C4 | C3 | H5 | 52.7° | 54.5° |
| H10 | C8 | C9 | H11 | 0.3° | 0.0° |
| H12 | C10 | C11 | H13 | 0.3° | 0.3° |
| H12 | C10 | C9 | H11 | 0.9° | 0.0° |
| H16 | C15 | C16 | H17 | 0.7° | 0.0° |
| H16 | C15 | C14 | H15 | 0.3° | 0.3° |
| H18 | C17 | C18 | H19 | 0.7° | 0.0° |
| H18 | C17 | C16 | H17 | 0.2° | 0.3° |
| H6 | C3 | C2 | H4 | 53.0° | 61.3° |
| H6 | C3 | C2 | H3 | 172.4° | 58.6° |
| H5 | C3 | C2 | H4 | 66.6° | 178.6° |
| H5 | C3 | C2 | H3 | 52.8° | 61.4° |
| H4 | C2 | C1 | H | 56.7° | 178.6° |
| H3 | C2 | C1 | H | 176.1° | 61.4° |
| H21 | C19 | C1 | H | 60.0° | 54.5° |
| H20 | C19 | C1 | H | 180.0° | 175.1° |
| H14 | C12 | C11 | H13 | 0.9° | 0.2° |
