A1BRI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.35Å | 1.33Å | |
| O | C | doub | 1.21Å | 1.24Å | |
| 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 | 1.36Å | |
| O1 | C5 | doub | 1.22Å | 1.22Å | |
| C5 | N2 | sing | 1.35Å | 1.37Å | |
| N2 | C6 | sing | 1.40Å | 1.42Å | |
| C6 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | O2 | sing | 1.36Å | 1.37Å | |
| O2 | C12 | sing | 1.43Å | 1.44Å | |
| C12 | C13 | sing | 1.53Å | 1.47Å | |
| F | C13 | sing | 1.40Å | 1.33Å | |
| F1 | C13 | sing | 1.40Å | 1.33Å | |
| C13 | F2 | sing | 1.40Å | 1.32Å | |
| C14 | N1 | sing | 1.47Å | 1.47Å | |
| C1 | C14 | sing | 1.54Å | 1.53Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| 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 | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | 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 |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | O | 122.8° | 120.0° |
| N | C | C1 | 116.1° | 120.0° |
| C | N | H1 | 120.0° | 120.1° |
| C | N | H2 | 120.0° | 120.0° |
| O | C | C1 | 121.0° | 120.0° |
| C | C1 | C2 | 111.3° | 109.5° |
| C | C1 | C14 | 112.2° | 109.4° |
| C | C1 | H | 109.0° | 109.5° |
| C1 | C2 | C3 | 111.1° | 109.5° |
| C2 | C1 | C14 | 106.7° | 109.3° |
| C1 | C2 | H4 | 109.1° | 109.4° |
| C1 | C2 | H3 | 109.1° | 109.4° |
| C2 | C1 | H | 108.7° | 109.5° |
| C2 | C3 | C4 | 110.8° | 109.3° |
| C2 | C3 | H6 | 109.2° | 109.5° |
| C2 | C3 | H5 | 109.1° | 109.5° |
| C3 | C2 | H4 | 109.0° | 109.5° |
| C3 | C2 | H3 | 109.0° | 109.5° |
| C3 | C4 | N1 | 111.5° | 108.8° |
| C3 | C4 | H8 | 109.0° | 109.5° |
| C3 | C4 | H7 | 108.9° | 109.7° |
| C4 | C3 | H6 | 109.2° | 109.5° |
| C4 | C3 | H5 | 109.2° | 109.5° |
| C4 | N1 | C5 | 124.6° | 120.6° |
| C4 | N1 | C14 | 114.7° | 118.8° |
| N1 | C4 | H8 | 109.0° | 109.6° |
| N1 | C4 | H7 | 109.0° | 109.6° |
| N1 | C5 | O1 | 121.1° | 120.0° |
| N1 | C5 | N2 | 116.3° | 120.0° |
| C5 | N1 | C14 | 119.8° | 120.6° |
| O1 | C5 | N2 | 122.5° | 120.0° |
| C5 | N2 | C6 | 125.2° | 120.0° |
| C5 | N2 | H9 | 117.4° | 120.0° |
| N2 | C6 | C7 | 124.4° | 120.1° |
| N2 | C6 | C11 | 116.3° | 120.1° |
| C6 | N2 | H9 | 117.4° | 120.0° |
| C6 | C7 | C8 | 119.7° | 120.0° |
| C7 | C6 | C11 | 119.2° | 119.8° |
| C6 | C7 | H10 | 120.2° | 120.0° |
| C7 | C8 | C9 | 120.5° | 120.2° |
| C8 | C7 | H10 | 120.1° | 120.0° |
| C7 | C8 | H11 | 119.7° | 119.9° |
| C8 | C9 | C10 | 120.4° | 120.2° |
| C9 | C8 | H11 | 119.7° | 119.9° |
| C8 | C9 | H12 | 119.8° | 119.9° |
| C9 | C10 | C11 | 119.4° | 120.0° |
| C9 | C10 | H13 | 120.3° | 120.0° |
| C10 | C9 | H12 | 119.8° | 119.9° |
| C10 | C11 | C6 | 120.8° | 119.8° |
| C10 | C11 | O2 | 125.2° | 120.1° |
| C11 | C10 | H13 | 120.3° | 119.9° |
| C6 | C11 | O2 | 114.1° | 120.1° |
| C11 | O2 | C12 | 119.3° | 117.0° |
| O2 | C12 | C13 | 106.8° | 109.5° |
| O2 | C12 | H14 | 110.1° | 109.5° |
| O2 | C12 | H15 | 110.1° | 109.4° |
| C12 | C13 | F | 113.0° | 109.4° |
| C12 | C13 | F1 | 112.7° | 109.5° |
| C12 | C13 | F2 | 111.1° | 109.5° |
| C13 | C12 | H14 | 110.2° | 109.5° |
| C13 | C12 | H15 | 110.2° | 109.4° |
| F | C13 | F1 | 106.6° | 109.5° |
| F | C13 | F2 | 105.9° | 109.4° |
| F1 | C13 | F2 | 107.2° | 109.5° |
| N1 | C14 | C1 | 109.9° | 108.5° |
| N1 | C14 | H17 | 109.4° | 109.6° |
| N1 | C14 | H16 | 109.4° | 109.6° |
| C1 | C14 | H17 | 109.3° | 109.7° |
| C1 | C14 | H16 | 109.3° | 109.8° |
| C14 | C1 | H | 108.8° | 109.6° |
| H8 | C4 | H7 | 109.5° | 109.6° |
| H14 | C12 | H15 | 109.5° | 109.5° |
| H6 | C3 | H5 | 109.4° | 109.5° |
| H4 | C2 | H3 | 109.5° | 109.5° |
| H17 | C14 | H16 | 109.5° | 109.6° |
| 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 | 179.5° | 179.9° |
| N | C | C1 | C2 | 103.4° | 180.0° |
| N | C | C1 | C14 | 137.0° | 60.3° |
| N | C | C1 | H | 16.4° | 59.9° |
| C | N | H1 | H2 | 179.9° | 180.0° |
| O | C | C1 | C2 | 77.0° | 0.0° |
| O | C | C1 | C14 | 42.5° | 119.7° |
| O | C | C1 | H | 163.1° | 120.1° |
| O | C | N | H1 | 0.0° | 180.0° |
| O | C | N | H2 | 180.0° | 0.0° |
| C | C1 | C2 | C14 | 122.7° | 119.8° |
| C | C1 | C2 | H | 120.1° | 120.1° |
| C | C1 | C2 | C3 | 177.1° | 178.7° |
| C | C1 | C14 | N1 | 177.4° | 174.7° |
| C | C1 | C14 | H | 120.7° | 120.1° |
| C | C1 | C2 | H4 | 56.9° | 61.3° |
| C | C1 | C2 | H3 | 62.6° | 58.7° |
| C | C1 | C14 | H17 | 57.3° | 65.6° |
| C | C1 | C14 | H16 | 62.5° | 54.9° |
| C1 | C | N | H1 | 179.5° | 0.0° |
| C1 | C | N | H2 | 0.5° | 180.0° |
| C1 | C2 | C3 | H4 | 120.3° | 120.0° |
| C1 | C2 | C3 | H3 | 120.2° | 120.0° |
| C1 | C2 | C3 | C4 | 55.6° | 61.4° |
| C2 | C1 | C14 | N1 | 60.4° | 54.8° |
| C2 | C1 | C14 | H | 117.1° | 120.0° |
| C1 | C2 | C3 | H6 | 64.6° | 178.6° |
| C1 | C2 | C3 | H5 | 175.8° | 58.6° |
| C1 | C2 | H4 | H3 | 119.3° | 119.9° |
| C2 | C1 | C14 | H17 | 179.5° | 174.5° |
| C2 | C1 | C14 | H16 | 59.7° | 64.9° |
| C2 | C3 | C4 | H6 | 120.2° | 120.0° |
| C2 | C3 | C4 | H5 | 120.2° | 120.0° |
| C2 | C3 | C4 | N1 | 49.8° | 54.6° |
| C3 | C2 | C1 | C14 | 60.2° | 61.5° |
| C2 | C3 | C4 | H8 | 170.2° | 65.1° |
| C2 | C3 | C4 | H7 | 70.5° | 174.5° |
| C2 | C3 | H6 | H5 | 119.4° | 120.1° |
| C3 | C2 | H4 | H3 | 119.2° | 120.0° |
| C3 | C2 | C1 | H | 57.1° | 58.6° |
| C3 | C4 | N1 | H8 | 120.3° | 119.7° |
| C3 | C4 | N1 | H7 | 120.3° | 119.9° |
| C3 | C4 | N1 | C5 | 137.9° | 126.5° |
| C3 | C4 | N1 | C14 | 52.9° | 53.8° |
| C3 | C4 | H8 | H7 | 119.0° | 120.5° |
| C4 | C3 | H6 | H5 | 119.4° | 120.1° |
| C4 | C3 | C2 | H4 | 175.9° | 58.6° |
| C4 | C3 | C2 | H3 | 64.6° | 178.7° |
| C4 | N1 | C5 | C14 | 168.7° | 179.7° |
| C4 | N1 | C5 | O1 | 174.4° | 175.2° |
| C4 | N1 | C5 | N2 | 9.1° | 4.9° |
| C4 | N1 | C14 | C1 | 59.0° | 53.9° |
| N1 | C4 | H8 | H7 | 119.1° | 120.3° |
| N1 | C4 | C3 | H6 | 70.4° | 174.6° |
| N1 | C4 | C3 | H5 | 170.0° | 65.4° |
| C4 | N1 | C14 | H17 | 179.1° | 173.7° |
| C4 | N1 | C14 | H16 | 61.0° | 66.1° |
| N1 | C5 | O1 | N2 | 176.3° | 180.0° |
| N1 | C5 | N2 | C6 | 175.6° | 174.9° |
| C5 | N1 | C14 | C1 | 131.2° | 126.4° |
| C5 | N1 | C4 | H8 | 17.6° | 113.8° |
| C5 | N1 | C4 | H7 | 101.8° | 6.5° |
| N1 | C5 | N2 | H9 | 4.4° | 5.0° |
| C5 | N1 | C14 | H17 | 11.1° | 6.6° |
| C5 | N1 | C14 | H16 | 108.8° | 113.6° |
| O1 | C5 | N2 | C6 | 7.9° | 5.0° |
| O1 | C5 | N1 | C14 | 16.9° | 4.5° |
| O1 | C5 | N2 | H9 | 172.1° | 175.0° |
| C5 | N2 | C6 | H9 | 180.0° | 180.0° |
| C5 | N2 | C6 | C7 | 111.7° | 18.6° |
| C5 | N2 | C6 | C11 | 70.6° | 161.7° |
| N2 | C5 | N1 | C14 | 159.6° | 175.4° |
| N2 | C6 | C7 | C11 | 177.7° | 179.7° |
| N2 | C6 | C7 | C8 | 178.2° | 179.8° |
| N2 | C6 | C11 | C10 | 178.2° | 179.7° |
| N2 | C6 | C11 | O2 | 2.1° | 0.3° |
| N2 | C6 | C7 | H10 | 1.9° | 0.3° |
| C6 | C7 | C8 | H10 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.0° | 0.0° |
| C7 | C6 | C11 | C10 | 0.4° | 0.0° |
| C7 | C6 | C11 | O2 | 180.0° | 180.0° |
| C6 | C7 | C8 | H11 | 180.0° | 180.0° |
| C7 | C6 | N2 | H9 | 68.3° | 161.4° |
| C7 | C8 | C9 | H11 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.6° | 0.0° |
| C8 | C7 | C6 | C11 | 0.5° | 0.1° |
| C7 | C8 | C9 | H12 | 179.4° | 180.0° |
| C8 | C9 | C10 | H12 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.7° | 0.1° |
| C9 | C8 | C7 | H10 | 180.0° | 180.0° |
| C8 | C9 | C10 | H13 | 179.3° | 180.0° |
| C9 | C10 | C11 | H13 | 180.0° | 179.9° |
| C9 | C10 | C11 | C6 | 0.2° | 0.0° |
| C9 | C10 | C11 | O2 | 179.4° | 180.0° |
| C10 | C9 | C8 | H11 | 179.4° | 179.9° |
| C10 | C11 | C6 | O2 | 179.6° | 180.0° |
| C10 | C11 | O2 | C12 | 6.1° | 0.0° |
| C11 | C10 | C9 | H12 | 179.3° | 180.0° |
| C6 | C11 | O2 | C12 | 174.3° | 180.0° |
| C11 | C6 | C7 | H10 | 179.5° | 180.0° |
| C6 | C11 | C10 | H13 | 179.8° | 180.0° |
| C11 | C6 | N2 | H9 | 109.4° | 18.3° |
| C11 | O2 | C12 | C13 | 167.8° | 180.0° |
| O2 | C11 | C10 | H13 | 0.6° | 0.0° |
| C11 | O2 | C12 | H14 | 48.2° | 60.0° |
| C11 | O2 | C12 | H15 | 72.6° | 60.0° |
| O2 | C12 | C13 | H14 | 119.6° | 120.0° |
| O2 | C12 | C13 | H15 | 119.6° | 120.0° |
| O2 | C12 | C13 | F | 60.5° | 60.0° |
| O2 | C12 | C13 | F1 | 178.6° | 180.0° |
| O2 | C12 | C13 | F2 | 58.4° | 59.9° |
| O2 | C12 | H14 | H15 | 121.2° | 120.0° |
| C12 | C13 | F | F1 | 124.3° | 120.0° |
| C12 | C13 | F | F2 | 121.8° | 120.0° |
| C12 | C13 | F1 | F2 | 122.5° | 120.0° |
| C13 | C12 | H14 | H15 | 121.3° | 120.0° |
| F | C13 | F1 | F2 | 113.1° | 120.0° |
| F | C13 | C12 | H14 | 179.9° | 60.0° |
| F | C13 | C12 | H15 | 59.0° | 180.0° |
| F1 | C13 | C12 | H14 | 59.0° | 59.9° |
| F1 | C13 | C12 | H15 | 61.8° | 60.0° |
| F2 | C13 | C12 | H14 | 61.2° | 180.0° |
| F2 | C13 | C12 | H15 | 177.9° | 60.0° |
| N1 | C14 | C1 | H17 | 120.1° | 119.7° |
| N1 | C14 | C1 | H16 | 120.1° | 119.8° |
| C14 | N1 | C4 | H8 | 173.2° | 65.9° |
| C14 | N1 | C4 | H7 | 67.4° | 173.8° |
| N1 | C14 | H17 | H16 | 119.8° | 120.2° |
| N1 | C14 | C1 | H | 56.7° | 65.2° |
| C14 | C1 | C2 | H4 | 179.6° | 58.5° |
| C14 | C1 | C2 | H3 | 60.1° | 178.5° |
| C1 | C14 | H17 | H16 | 119.8° | 120.7° |
| H8 | C4 | C3 | H6 | 49.9° | 54.9° |
| H8 | C4 | C3 | H5 | 69.6° | 174.9° |
| H7 | C4 | C3 | H6 | 169.3° | 65.6° |
| H7 | C4 | C3 | H5 | 49.7° | 54.5° |
| H10 | C7 | C8 | H11 | 0.0° | 0.1° |
| H11 | C8 | C9 | H12 | 0.6° | 0.0° |
| H13 | C10 | C9 | H12 | 0.7° | 0.1° |
| H6 | C3 | C2 | H4 | 55.6° | 61.4° |
| H6 | C3 | C2 | H3 | 175.1° | 58.7° |
| H5 | C3 | C2 | H4 | 63.9° | 178.6° |
| H5 | C3 | C2 | H3 | 55.6° | 61.4° |
| H4 | C2 | C1 | H | 63.2° | 178.6° |
| H3 | C2 | C1 | H | 177.3° | 61.4° |
| H17 | C14 | C1 | H | 63.4° | 54.5° |
| H16 | C14 | C1 | H | 176.8° | 175.0° |
