A1BRY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.43Å | |
| O | C1 | sing | 1.36Å | 1.37Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| F | C4 | sing | 1.35Å | 1.36Å | |
| C4 | C5 | sing | 1.39Å | 1.37Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| O1 | C8 | doub | 1.21Å | 1.22Å | |
| C8 | N | sing | 1.35Å | 1.35Å | |
| N | C9 | sing | 1.47Å | 1.47Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| N1 | C13 | sing | 1.35Å | 1.32Å | |
| C13 | O2 | doub | 1.21Å | 1.24Å | |
| C14 | C12 | sing | 1.53Å | 1.53Å | |
| N | C14 | sing | 1.47Å | 1.47Å | |
| N1 | H16 | sing | 0.97Å | 1.00Å | |
| N1 | H15 | sing | 0.97Å | 1.00Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 118.3° | 117.0° |
| O | C | H2 | 109.5° | 109.5° |
| O | C | H1 | 109.5° | 109.5° |
| O | C | H3 | 109.4° | 109.5° |
| O | C1 | C2 | 124.9° | 120.0° |
| O | C1 | C6 | 114.6° | 120.0° |
| C1 | C2 | C3 | 120.2° | 119.9° |
| C2 | C1 | C6 | 120.5° | 119.9° |
| C1 | C2 | H4 | 119.9° | 120.1° |
| C2 | C3 | C4 | 118.1° | 120.0° |
| C2 | C3 | H5 | 120.9° | 120.0° |
| C3 | C2 | H4 | 119.9° | 120.0° |
| C3 | C4 | F | 118.8° | 120.0° |
| C3 | C4 | C5 | 123.2° | 120.1° |
| C4 | C3 | H5 | 120.9° | 120.0° |
| F | C4 | C5 | 117.9° | 120.0° |
| C4 | C5 | C6 | 119.2° | 120.0° |
| C4 | C5 | H6 | 120.4° | 120.0° |
| C5 | C6 | C1 | 118.8° | 120.0° |
| C5 | C6 | C7 | 120.5° | 120.0° |
| C6 | C5 | H6 | 120.4° | 120.0° |
| C1 | C6 | C7 | 120.6° | 120.0° |
| C6 | C7 | C8 | 113.3° | 109.4° |
| C6 | C7 | H7 | 108.5° | 109.5° |
| C6 | C7 | H8 | 108.5° | 109.5° |
| C7 | C8 | O1 | 122.0° | 120.0° |
| C7 | C8 | N | 116.0° | 120.0° |
| C8 | C7 | H7 | 108.5° | 109.5° |
| C8 | C7 | H8 | 108.5° | 109.5° |
| O1 | C8 | N | 122.0° | 120.0° |
| C8 | N | C9 | 125.1° | 120.6° |
| C8 | N | C14 | 121.2° | 120.7° |
| N | C9 | C10 | 110.8° | 108.8° |
| C9 | N | C14 | 113.7° | 118.7° |
| N | C9 | H10 | 109.1° | 109.6° |
| N | C9 | H9 | 109.1° | 109.7° |
| C9 | C10 | C11 | 111.6° | 109.3° |
| C9 | C10 | H11 | 109.0° | 109.5° |
| C9 | C10 | H12 | 108.9° | 109.5° |
| C10 | C9 | H10 | 109.2° | 109.6° |
| C10 | C9 | H9 | 109.2° | 109.6° |
| C10 | C11 | C12 | 112.4° | 109.5° |
| C11 | C10 | H11 | 108.9° | 109.5° |
| C11 | C10 | H12 | 108.9° | 109.5° |
| C10 | C11 | H13 | 108.7° | 109.5° |
| C10 | C11 | H14 | 108.8° | 109.4° |
| C11 | C12 | C13 | 111.3° | 109.5° |
| C11 | C12 | C14 | 110.0° | 109.3° |
| C11 | C12 | H | 107.4° | 109.5° |
| C12 | C11 | H13 | 108.7° | 109.5° |
| C12 | C11 | H14 | 108.7° | 109.5° |
| C12 | C13 | N1 | 115.6° | 120.0° |
| C12 | C13 | O2 | 121.3° | 120.0° |
| C13 | C12 | C14 | 112.6° | 109.5° |
| C13 | C12 | H | 107.7° | 109.5° |
| N1 | C13 | O2 | 123.1° | 120.0° |
| C13 | N1 | H16 | 120.0° | 120.0° |
| C13 | N1 | H15 | 120.0° | 120.0° |
| C12 | C14 | N | 109.4° | 108.8° |
| C14 | C12 | H | 107.6° | 109.5° |
| C12 | C14 | H17 | 109.5° | 109.6° |
| C12 | C14 | H18 | 109.5° | 109.6° |
| N | C14 | H17 | 109.5° | 109.6° |
| N | C14 | H18 | 109.5° | 109.7° |
| H16 | N1 | H15 | 120.0° | 120.1° |
| H7 | C7 | H8 | 109.5° | 109.5° |
| H11 | C10 | H12 | 109.4° | 109.5° |
| H13 | C11 | H14 | 109.5° | 109.5° |
| H10 | C9 | H9 | 109.4° | 109.6° |
| H17 | C14 | H18 | 109.5° | 109.6° |
| H2 | C | H1 | 109.4° | 109.5° |
| H2 | C | H3 | 109.5° | 109.5° |
| H1 | C | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 3.6° | 0.0° |
| C | O | C1 | C6 | 174.4° | 179.7° |
| O | C | H2 | H1 | 120.0° | 120.0° |
| O | C | H2 | H3 | 120.0° | 120.0° |
| O | C | H1 | H3 | 120.0° | 120.0° |
| O | C1 | C2 | C6 | 177.9° | 179.7° |
| O | C1 | C2 | C3 | 178.2° | 179.9° |
| O | C1 | C6 | C5 | 177.8° | 179.6° |
| O | C1 | C6 | C7 | 1.7° | 0.2° |
| C1 | O | C | H2 | 180.0° | 180.0° |
| C1 | O | C | H1 | 60.0° | 60.0° |
| C1 | O | C | H3 | 60.0° | 60.0° |
| O | C1 | C2 | H4 | 1.8° | 0.3° |
| C1 | C2 | C3 | H4 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 0.1° | 0.5° |
| C2 | C1 | C6 | C5 | 0.3° | 0.1° |
| C2 | C1 | C6 | C7 | 176.3° | 179.9° |
| C1 | C2 | C3 | H5 | 179.8° | 180.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.5° |
| C2 | C3 | C4 | F | 174.1° | 179.8° |
| C2 | C3 | C4 | C5 | 1.2° | 0.5° |
| C3 | C2 | C1 | C6 | 0.3° | 0.2° |
| C3 | C4 | F | C5 | 175.6° | 179.7° |
| C3 | C4 | C5 | C6 | 1.8° | 0.2° |
| C3 | C4 | C5 | H6 | 178.3° | 179.7° |
| C4 | C3 | C2 | H4 | 179.9° | 179.7° |
| F | C4 | C5 | C6 | 173.6° | 179.9° |
| F | C4 | C5 | H6 | 6.4° | 0.0° |
| F | C4 | C3 | H5 | 5.9° | 0.3° |
| C4 | C5 | C6 | H6 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 1.2° | 0.1° |
| C4 | C5 | C6 | C7 | 177.3° | 179.9° |
| C5 | C4 | C3 | H5 | 178.8° | 180.0° |
| C5 | C6 | C1 | C7 | 176.1° | 179.9° |
| C5 | C6 | C7 | C8 | 103.1° | 95.0° |
| C5 | C6 | C7 | H7 | 17.4° | 24.9° |
| C5 | C6 | C7 | H8 | 136.3° | 144.9° |
| C1 | C6 | C7 | C8 | 80.9° | 85.1° |
| C1 | C6 | C5 | H6 | 178.8° | 180.0° |
| C1 | C6 | C7 | H7 | 158.6° | 155.0° |
| C1 | C6 | C7 | H8 | 39.7° | 34.9° |
| C6 | C1 | C2 | H4 | 179.7° | 180.0° |
| C6 | C7 | C8 | H7 | 120.5° | 120.0° |
| C6 | C7 | C8 | H8 | 120.6° | 120.0° |
| C6 | C7 | C8 | O1 | 6.9° | 0.0° |
| C6 | C7 | C8 | N | 172.9° | 180.0° |
| C7 | C6 | C5 | H6 | 2.7° | 0.1° |
| C6 | C7 | H7 | H8 | 118.3° | 120.1° |
| C7 | C8 | O1 | N | 179.8° | 180.0° |
| C7 | C8 | N | C9 | 2.9° | 0.0° |
| C7 | C8 | N | C14 | 174.1° | 180.0° |
| C8 | C7 | H7 | H8 | 118.3° | 120.0° |
| O1 | C8 | N | C9 | 176.8° | 180.0° |
| O1 | C8 | N | C14 | 6.1° | 0.0° |
| O1 | C8 | C7 | H7 | 127.5° | 120.0° |
| O1 | C8 | C7 | H8 | 113.7° | 120.0° |
| C8 | N | C9 | C14 | 177.2° | 180.0° |
| C8 | N | C9 | C10 | 118.8° | 126.4° |
| C8 | N | C14 | C12 | 116.0° | 126.3° |
| N | C8 | C7 | H7 | 52.3° | 60.0° |
| N | C8 | C7 | H8 | 66.6° | 60.0° |
| C8 | N | C9 | H10 | 120.9° | 6.6° |
| C8 | N | C9 | H9 | 1.4° | 113.8° |
| C8 | N | C14 | H17 | 124.0° | 113.8° |
| C8 | N | C14 | H18 | 4.0° | 6.5° |
| N | C9 | C10 | H10 | 120.2° | 119.7° |
| N | C9 | C10 | H9 | 120.2° | 119.9° |
| N | C9 | C10 | C11 | 51.0° | 54.7° |
| C9 | N | C14 | C12 | 61.3° | 53.6° |
| N | C9 | C10 | H11 | 171.3° | 65.3° |
| N | C9 | C10 | H12 | 69.3° | 174.7° |
| N | C9 | H10 | H9 | 119.4° | 120.4° |
| C9 | N | C14 | H17 | 58.6° | 66.2° |
| C9 | N | C14 | H18 | 178.7° | 173.5° |
| C9 | C10 | C11 | H11 | 120.4° | 120.0° |
| C9 | C10 | C11 | H12 | 120.3° | 120.0° |
| C9 | C10 | C11 | C12 | 49.7° | 61.4° |
| C10 | C9 | N | C14 | 58.4° | 53.6° |
| C9 | C10 | H11 | H12 | 119.0° | 120.0° |
| C9 | C10 | C11 | H13 | 70.7° | 58.7° |
| C9 | C10 | C11 | H14 | 170.2° | 178.6° |
| C10 | C9 | H10 | H9 | 119.4° | 120.3° |
| C10 | C11 | C12 | H13 | 120.4° | 120.1° |
| C10 | C11 | C12 | H14 | 120.5° | 119.9° |
| C10 | C11 | C12 | C13 | 178.0° | 178.7° |
| C10 | C11 | C12 | C14 | 52.4° | 61.4° |
| C11 | C10 | H11 | H12 | 119.0° | 120.1° |
| C10 | C11 | C12 | H | 64.4° | 58.6° |
| C10 | C11 | H13 | H14 | 118.7° | 119.9° |
| C11 | C10 | C9 | H10 | 69.2° | 174.4° |
| C11 | C10 | C9 | H9 | 171.2° | 65.3° |
| C11 | C12 | C13 | C14 | 124.1° | 119.8° |
| C11 | C12 | C13 | H | 117.5° | 120.1° |
| C11 | C12 | C13 | N1 | 109.1° | 179.9° |
| C11 | C12 | C13 | O2 | 68.6° | 0.1° |
| C11 | C12 | C14 | H | 116.7° | 120.0° |
| C11 | C12 | C14 | N | 56.7° | 54.7° |
| C12 | C11 | C10 | H11 | 170.1° | 58.6° |
| C12 | C11 | C10 | H12 | 70.6° | 178.6° |
| C12 | C11 | H13 | H14 | 118.7° | 120.0° |
| C11 | C12 | C14 | H17 | 63.2° | 65.1° |
| C11 | C12 | C14 | H18 | 176.8° | 174.6° |
| C12 | C13 | N1 | O2 | 177.7° | 179.9° |
| C13 | C12 | C14 | H | 118.5° | 120.1° |
| C13 | C12 | C14 | N | 178.4° | 174.6° |
| C12 | C13 | N1 | H16 | 177.7° | 180.0° |
| C12 | C13 | N1 | H15 | 2.3° | 0.2° |
| C13 | C12 | C11 | H13 | 57.6° | 61.2° |
| C13 | C12 | C11 | H14 | 61.5° | 58.8° |
| C13 | C12 | C14 | H17 | 61.6° | 54.8° |
| C13 | C12 | C14 | H18 | 58.4° | 65.5° |
| N1 | C13 | C12 | C14 | 126.8° | 60.2° |
| C13 | N1 | H16 | H15 | 180.0° | 179.7° |
| N1 | C13 | C12 | H | 8.4° | 60.0° |
| O2 | C13 | C12 | C14 | 55.5° | 119.9° |
| O2 | C13 | N1 | H16 | 0.0° | 0.0° |
| O2 | C13 | N1 | H15 | 180.0° | 179.7° |
| O2 | C13 | C12 | H | 173.9° | 120.0° |
| C12 | C14 | N | H17 | 120.0° | 119.8° |
| C12 | C14 | N | H18 | 120.0° | 119.9° |
| C14 | C12 | C11 | H13 | 68.0° | 58.7° |
| C14 | C12 | C11 | H14 | 172.9° | 178.7° |
| C12 | C14 | H17 | H18 | 120.0° | 120.3° |
| N | C14 | C12 | H | 59.9° | 65.3° |
| C14 | N | C9 | H10 | 61.9° | 173.4° |
| C14 | N | C9 | H9 | 178.6° | 66.3° |
| N | C14 | H17 | H18 | 120.0° | 120.4° |
| H11 | C10 | C11 | H13 | 49.7° | 178.6° |
| H11 | C10 | C11 | H14 | 69.5° | 61.4° |
| H11 | C10 | C9 | H10 | 51.1° | 54.4° |
| H11 | C10 | C9 | H9 | 68.4° | 174.8° |
| H12 | C10 | C11 | H13 | 169.0° | 61.3° |
| H12 | C10 | C11 | H14 | 49.8° | 58.7° |
| H12 | C10 | C9 | H10 | 170.5° | 65.6° |
| H12 | C10 | C9 | H9 | 50.9° | 54.7° |
| H | C12 | C11 | H13 | 175.2° | 178.7° |
| H | C12 | C11 | H14 | 56.1° | 61.3° |
| H | C12 | C14 | H17 | 179.9° | 174.9° |
| H | C12 | C14 | H18 | 60.1° | 54.6° |
| H2 | C | H1 | H3 | 120.0° | 120.0° |
| H5 | C3 | C2 | H4 | 0.1° | 0.2° |
