A1BRP
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 | |
| O1 | C5 | doub | 1.21Å | 1.22Å | |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.37Å | Aromatic |
| F | C9 | sing | 1.35Å | 1.36Å | |
| C9 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | CL | sing | 1.74Å | 1.73Å | |
| C13 | N1 | sing | 1.47Å | 1.47Å | |
| C1 | C13 | sing | 1.53Å | 1.53Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | 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 | |
| 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 | 122.6° | 120.0° |
| N | C | C1 | 116.1° | 120.0° |
| C | N | H1 | 120.0° | 120.0° |
| C | N | H2 | 120.0° | 120.0° |
| O | C | C1 | 121.3° | 120.0° |
| C | C1 | C2 | 111.5° | 109.5° |
| C | C1 | C13 | 114.4° | 109.7° |
| C | C1 | H | 107.8° | 109.5° |
| C1 | C2 | C3 | 111.2° | 109.6° |
| C2 | C1 | C13 | 107.7° | 109.3° |
| C1 | C2 | H4 | 109.0° | 109.2° |
| C1 | C2 | H3 | 109.0° | 109.6° |
| C2 | C1 | H | 107.6° | 109.6° |
| C2 | C3 | C4 | 110.7° | 109.3° |
| C2 | C3 | H6 | 109.2° | 109.5° |
| C2 | C3 | H5 | 109.2° | 109.5° |
| C3 | C2 | H4 | 109.0° | 109.5° |
| C3 | C2 | H3 | 109.0° | 109.4° |
| C3 | C4 | N1 | 110.9° | 108.8° |
| C3 | C4 | H8 | 109.1° | 109.6° |
| C3 | C4 | H7 | 109.1° | 109.7° |
| C4 | C3 | H6 | 109.2° | 109.5° |
| C4 | C3 | H5 | 109.2° | 109.5° |
| C4 | N1 | C5 | 124.2° | 120.6° |
| C4 | N1 | C13 | 114.2° | 118.7° |
| N1 | C4 | H8 | 109.1° | 109.6° |
| N1 | C4 | H7 | 109.1° | 109.6° |
| N1 | C5 | O1 | 122.0° | 119.9° |
| N1 | C5 | C6 | 116.3° | 120.0° |
| C5 | N1 | C13 | 121.5° | 120.7° |
| O1 | C5 | C6 | 121.7° | 120.1° |
| C5 | C6 | C7 | 113.1° | 109.5° |
| C5 | C6 | H10 | 108.6° | 109.5° |
| C5 | C6 | H9 | 108.6° | 109.5° |
| C6 | C7 | C8 | 119.8° | 120.1° |
| C6 | C7 | C12 | 122.7° | 119.9° |
| C7 | C6 | H10 | 108.6° | 109.4° |
| C7 | C6 | H9 | 108.5° | 109.5° |
| C7 | C8 | C9 | 119.5° | 120.0° |
| C8 | C7 | C12 | 117.4° | 120.0° |
| C7 | C8 | H11 | 120.3° | 119.9° |
| C8 | C9 | F | 117.9° | 120.0° |
| C8 | C9 | C10 | 123.2° | 120.0° |
| C9 | C8 | H11 | 120.2° | 120.1° |
| F | C9 | C10 | 118.6° | 120.0° |
| C9 | C10 | C11 | 117.9° | 120.0° |
| C9 | C10 | H12 | 121.1° | 120.0° |
| C10 | C11 | C12 | 119.8° | 120.0° |
| C11 | C10 | H12 | 121.0° | 120.0° |
| C10 | C11 | H13 | 120.1° | 120.0° |
| C11 | C12 | C7 | 122.0° | 120.0° |
| C11 | C12 | CL | 118.3° | 120.0° |
| C12 | C11 | H13 | 120.1° | 120.0° |
| C7 | C12 | CL | 119.7° | 120.0° |
| N1 | C13 | C1 | 109.9° | 108.8° |
| N1 | C13 | H15 | 109.4° | 109.6° |
| N1 | C13 | H14 | 109.4° | 109.6° |
| C1 | C13 | H15 | 109.4° | 109.6° |
| C1 | C13 | H14 | 109.4° | 109.7° |
| C13 | C1 | H | 107.6° | 109.3° |
| H8 | C4 | H7 | 109.4° | 109.6° |
| H10 | C6 | H9 | 109.5° | 109.4° |
| H15 | C13 | H14 | 109.4° | 109.6° |
| H6 | C3 | H5 | 109.4° | 109.5° |
| H4 | C2 | H3 | 109.5° | 109.5° |
| 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 | 179.2° | 179.9° |
| N | C | C1 | C2 | 122.6° | 180.0° |
| N | C | C1 | C13 | 114.9° | 60.2° |
| N | C | C1 | H | 4.8° | 59.8° |
| C | N | H1 | H2 | 179.9° | 179.9° |
| O | C | C1 | C2 | 56.6° | 0.1° |
| O | C | C1 | C13 | 65.9° | 120.0° |
| O | C | C1 | H | 174.4° | 120.0° |
| O | C | N | H1 | 0.0° | 180.0° |
| O | C | N | H2 | 180.0° | 0.2° |
| C | C1 | C2 | C13 | 126.3° | 120.2° |
| C | C1 | C2 | H | 118.0° | 120.1° |
| C | C1 | C2 | C3 | 175.5° | 178.7° |
| C | C1 | C13 | N1 | 176.5° | 174.6° |
| C | C1 | C13 | H | 119.8° | 120.1° |
| C | C1 | C13 | H15 | 56.4° | 65.6° |
| C | C1 | C13 | H14 | 63.5° | 54.7° |
| C | C1 | C2 | H4 | 55.2° | 61.4° |
| C | C1 | C2 | H3 | 64.3° | 58.6° |
| C1 | C | N | H1 | 179.2° | 0.1° |
| C1 | C | N | H2 | 0.8° | 180.0° |
| C1 | C2 | C3 | H4 | 120.3° | 119.8° |
| C1 | C2 | C3 | H3 | 120.3° | 120.2° |
| C1 | C2 | C3 | C4 | 55.3° | 61.1° |
| C2 | C1 | C13 | N1 | 59.0° | 54.6° |
| C2 | C1 | C13 | H | 115.7° | 119.9° |
| C2 | C1 | C13 | H15 | 179.1° | 174.3° |
| C2 | C1 | C13 | H14 | 61.0° | 65.3° |
| C1 | C2 | C3 | H6 | 64.9° | 178.9° |
| C1 | C2 | C3 | H5 | 175.5° | 58.8° |
| C1 | C2 | H4 | H3 | 119.2° | 120.0° |
| C2 | C3 | C4 | H6 | 120.2° | 120.0° |
| C2 | C3 | C4 | H5 | 120.2° | 119.9° |
| C2 | C3 | C4 | N1 | 51.8° | 54.6° |
| C3 | C2 | C1 | C13 | 58.3° | 61.1° |
| C2 | C3 | C4 | H8 | 172.0° | 65.2° |
| C2 | C3 | C4 | H7 | 68.4° | 174.5° |
| C2 | C3 | H6 | H5 | 119.5° | 120.1° |
| C3 | C2 | H4 | H3 | 119.2° | 120.0° |
| C3 | C2 | C1 | H | 57.5° | 58.6° |
| C3 | C4 | N1 | H8 | 120.3° | 119.8° |
| C3 | C4 | N1 | H7 | 120.2° | 120.0° |
| C3 | C4 | N1 | C5 | 125.9° | 126.4° |
| C3 | C4 | N1 | C13 | 55.4° | 53.8° |
| C3 | C4 | H8 | H7 | 119.3° | 120.4° |
| C4 | C3 | H6 | H5 | 119.4° | 120.1° |
| C4 | C3 | C2 | H4 | 175.6° | 58.7° |
| C4 | C3 | C2 | H3 | 64.9° | 178.7° |
| C4 | N1 | C5 | C13 | 178.6° | 179.8° |
| C4 | N1 | C5 | O1 | 176.9° | 180.0° |
| C4 | N1 | C5 | C6 | 1.9° | 0.1° |
| C4 | N1 | C13 | C1 | 59.6° | 53.9° |
| N1 | C4 | H8 | H7 | 119.3° | 120.3° |
| C4 | N1 | C13 | H15 | 179.6° | 173.6° |
| C4 | N1 | C13 | H14 | 60.5° | 66.1° |
| N1 | C4 | C3 | H6 | 68.4° | 174.6° |
| N1 | C4 | C3 | H5 | 172.0° | 65.3° |
| N1 | C5 | O1 | C6 | 178.7° | 179.9° |
| N1 | C5 | C6 | C7 | 174.2° | 180.0° |
| C5 | N1 | C13 | C1 | 121.7° | 126.4° |
| C5 | N1 | C4 | H8 | 5.7° | 113.8° |
| C5 | N1 | C4 | H7 | 113.8° | 6.4° |
| N1 | C5 | C6 | H10 | 53.7° | 60.1° |
| N1 | C5 | C6 | H9 | 65.3° | 59.9° |
| C5 | N1 | C13 | H15 | 1.6° | 6.6° |
| C5 | N1 | C13 | H14 | 118.2° | 113.7° |
| O1 | C5 | C6 | C7 | 7.0° | 0.1° |
| O1 | C5 | N1 | C13 | 1.7° | 0.2° |
| O1 | C5 | C6 | H10 | 127.5° | 120.0° |
| O1 | C5 | C6 | H9 | 113.5° | 120.0° |
| C5 | C6 | C7 | H10 | 120.5° | 120.0° |
| C5 | C6 | C7 | H9 | 120.5° | 120.1° |
| C5 | C6 | C7 | C8 | 108.7° | 99.9° |
| C5 | C6 | C7 | C12 | 74.1° | 80.3° |
| C6 | C5 | N1 | C13 | 179.5° | 179.7° |
| C5 | C6 | H10 | H9 | 118.4° | 120.0° |
| C6 | C7 | C8 | C12 | 177.4° | 179.8° |
| C6 | C7 | C8 | C9 | 178.2° | 180.0° |
| C6 | C7 | C12 | C11 | 176.4° | 180.0° |
| C6 | C7 | C12 | CL | 4.1° | 0.1° |
| C7 | C6 | H10 | H9 | 118.3° | 120.0° |
| C6 | C7 | C8 | H11 | 1.8° | 0.0° |
| C7 | C8 | C9 | H11 | 180.0° | 179.9° |
| C7 | C8 | C9 | F | 171.8° | 180.0° |
| C7 | C8 | C9 | C10 | 2.4° | 0.0° |
| C8 | C7 | C12 | C11 | 0.9° | 0.2° |
| C8 | C7 | C12 | CL | 178.6° | 179.7° |
| C8 | C7 | C6 | H10 | 130.8° | 20.0° |
| C8 | C7 | C6 | H9 | 11.8° | 140.0° |
| C8 | C9 | F | C10 | 174.5° | 180.0° |
| C8 | C9 | C10 | C11 | 2.2° | 0.3° |
| C9 | C8 | C7 | C12 | 0.8° | 0.2° |
| C8 | C9 | C10 | H12 | 177.8° | 180.0° |
| F | C9 | C10 | C11 | 172.0° | 179.7° |
| F | C9 | C8 | H11 | 8.2° | 0.0° |
| F | C9 | C10 | H12 | 8.0° | 0.0° |
| C9 | C10 | C11 | H12 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 0.5° | 0.3° |
| C10 | C9 | C8 | H11 | 177.6° | 179.9° |
| C9 | C10 | C11 | H13 | 179.5° | 180.0° |
| C10 | C11 | C12 | H13 | 180.0° | 179.7° |
| C10 | C11 | C12 | C7 | 1.0° | 0.1° |
| C10 | C11 | C12 | CL | 178.4° | 180.0° |
| C11 | C12 | C7 | CL | 179.4° | 179.9° |
| C12 | C11 | C10 | H12 | 179.5° | 180.0° |
| C12 | C7 | C6 | H10 | 46.5° | 159.8° |
| C12 | C7 | C6 | H9 | 165.4° | 39.8° |
| C12 | C7 | C8 | H11 | 179.2° | 179.8° |
| C7 | C12 | C11 | H13 | 179.0° | 179.7° |
| CL | C12 | C11 | H13 | 1.6° | 0.3° |
| N1 | C13 | C1 | H15 | 120.1° | 119.7° |
| N1 | C13 | C1 | H14 | 120.1° | 119.9° |
| C13 | N1 | C4 | H8 | 175.7° | 65.9° |
| C13 | N1 | C4 | H7 | 64.8° | 173.8° |
| N1 | C13 | H15 | H14 | 119.8° | 120.3° |
| N1 | C13 | C1 | H | 56.7° | 65.3° |
| C1 | C13 | H15 | H14 | 119.8° | 120.4° |
| C13 | C1 | C2 | H4 | 178.5° | 58.8° |
| C13 | C1 | C2 | H3 | 62.0° | 178.7° |
| H8 | C4 | C3 | H6 | 51.8° | 54.8° |
| H8 | C4 | C3 | H5 | 67.8° | 174.9° |
| H7 | C4 | C3 | H6 | 171.4° | 65.5° |
| H7 | C4 | C3 | H5 | 51.8° | 54.6° |
| H12 | C10 | C11 | H13 | 0.5° | 0.3° |
| H15 | C13 | C1 | H | 63.4° | 54.5° |
| H14 | C13 | C1 | H | 176.7° | 174.8° |
| H6 | C3 | C2 | H4 | 55.4° | 61.4° |
| H6 | C3 | C2 | H3 | 174.9° | 58.6° |
| H5 | C3 | C2 | H4 | 64.2° | 178.6° |
| H5 | C3 | C2 | H3 | 55.2° | 61.4° |
| H4 | C2 | C1 | H | 62.8° | 178.5° |
| H3 | C2 | C1 | H | 177.8° | 61.5° |
