A1BR8
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 | 1.53Å | |
| C6 | N2 | sing | 1.46Å | 1.46Å | |
| N2 | C7 | sing | 1.36Å | 1.36Å | |
| C7 | C8 | doub | 1.35Å | 1.34Å | |
| BR | C8 | sing | 1.89Å | 1.88Å | |
| C8 | C9 | sing | 1.40Å | 1.40Å | |
| C9 | C10 | doub | 1.36Å | 1.35Å | |
| CL | C10 | sing | 1.74Å | 1.73Å | |
| C10 | C11 | sing | 1.41Å | 1.45Å | |
| N2 | C11 | sing | 1.35Å | 1.39Å | |
| C11 | O2 | doub | 1.22Å | 1.22Å | |
| C12 | N1 | sing | 1.47Å | 1.46Å | |
| C1 | C12 | sing | 1.54Å | 1.53Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | 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 | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | 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 | 123.1° | 120.0° |
| N | C | C1 | 115.9° | 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 | C12 | 108.5° | 109.4° |
| C | C1 | H | 110.0° | 109.5° |
| C1 | C2 | C3 | 111.9° | 109.5° |
| C2 | C1 | C12 | 107.7° | 109.3° |
| C1 | C2 | H4 | 108.9° | 109.4° |
| C1 | C2 | H3 | 108.9° | 109.4° |
| C2 | C1 | H | 109.7° | 109.5° |
| C2 | C3 | C4 | 111.0° | 109.3° |
| C2 | C3 | H6 | 109.1° | 109.5° |
| C2 | C3 | H5 | 109.1° | 109.6° |
| C3 | C2 | H4 | 108.9° | 109.5° |
| C3 | C2 | H3 | 108.9° | 109.5° |
| C3 | C4 | N1 | 110.5° | 108.8° |
| C3 | C4 | H7 | 109.2° | 109.6° |
| C3 | C4 | H8 | 109.2° | 109.7° |
| C4 | C3 | H6 | 109.1° | 109.5° |
| C4 | C3 | H5 | 109.1° | 109.5° |
| C4 | N1 | C5 | 125.1° | 120.6° |
| C4 | N1 | C12 | 113.9° | 118.8° |
| N1 | C4 | H7 | 109.2° | 109.6° |
| N1 | C4 | H8 | 109.2° | 109.6° |
| N1 | C5 | O1 | 122.2° | 120.0° |
| N1 | C5 | C6 | 116.8° | 120.0° |
| C5 | N1 | C12 | 120.9° | 120.6° |
| O1 | C5 | C6 | 121.0° | 120.0° |
| C5 | C6 | N2 | 104.7° | 109.5° |
| C5 | C6 | H10 | 110.6° | 109.5° |
| C5 | C6 | H9 | 110.7° | 109.5° |
| C6 | N2 | C7 | 120.3° | 119.6° |
| C6 | N2 | C11 | 117.1° | 119.6° |
| N2 | C6 | H10 | 110.7° | 109.5° |
| N2 | C6 | H9 | 110.6° | 109.5° |
| N2 | C7 | C8 | 120.1° | 120.7° |
| C7 | N2 | C11 | 122.5° | 120.7° |
| N2 | C7 | H11 | 120.0° | 119.6° |
| C7 | C8 | BR | 118.4° | 120.0° |
| C7 | C8 | C9 | 122.3° | 119.9° |
| C8 | C7 | H11 | 119.9° | 119.6° |
| BR | C8 | C9 | 119.3° | 120.0° |
| C8 | C9 | C10 | 117.1° | 119.3° |
| C8 | C9 | H12 | 121.5° | 120.3° |
| C9 | C10 | CL | 119.4° | 120.3° |
| C9 | C10 | C11 | 123.2° | 119.3° |
| C10 | C9 | H12 | 121.5° | 120.4° |
| CL | C10 | C11 | 117.3° | 120.4° |
| C10 | C11 | N2 | 114.8° | 120.1° |
| C10 | C11 | O2 | 124.8° | 120.0° |
| N2 | C11 | O2 | 120.5° | 120.0° |
| N1 | C12 | C1 | 109.7° | 108.5° |
| N1 | C12 | H14 | 109.4° | 109.6° |
| N1 | C12 | H13 | 109.4° | 109.5° |
| C1 | C12 | H14 | 109.4° | 109.7° |
| C1 | C12 | H13 | 109.4° | 109.8° |
| C12 | C1 | H | 109.8° | 109.7° |
| H7 | C4 | H8 | 109.4° | 109.6° |
| H10 | C6 | H9 | 109.5° | 109.4° |
| H6 | C3 | H5 | 109.5° | 109.5° |
| H4 | C2 | H3 | 109.5° | 109.5° |
| H14 | C12 | H13 | 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 | 179.6° | 180.0° |
| N | C | C1 | C2 | 110.7° | 180.0° |
| N | C | C1 | C12 | 131.1° | 60.3° |
| N | C | C1 | H | 11.0° | 59.9° |
| C | N | H1 | H2 | 180.0° | 179.9° |
| O | C | C1 | C2 | 69.6° | 0.0° |
| O | C | C1 | C12 | 48.6° | 119.7° |
| O | C | C1 | H | 168.7° | 120.0° |
| O | C | N | H1 | 0.0° | 180.0° |
| O | C | N | H2 | 180.0° | 0.0° |
| C | C1 | C2 | C12 | 118.7° | 119.8° |
| C | C1 | C2 | H | 121.8° | 120.1° |
| C | C1 | C2 | C3 | 175.2° | 178.7° |
| C | C1 | C12 | N1 | 179.3° | 174.7° |
| C | C1 | C12 | H | 120.2° | 120.1° |
| C | C1 | C2 | H4 | 64.4° | 61.3° |
| C | C1 | C2 | H3 | 54.9° | 58.7° |
| C | C1 | C12 | H14 | 60.6° | 65.6° |
| C | C1 | C12 | H13 | 59.3° | 54.9° |
| C1 | C | N | H1 | 179.7° | 0.0° |
| C1 | C | N | H2 | 0.3° | 180.0° |
| C1 | C2 | C3 | H4 | 120.3° | 120.0° |
| C1 | C2 | C3 | H3 | 120.4° | 120.0° |
| C1 | C2 | C3 | C4 | 53.6° | 61.4° |
| C2 | C1 | C12 | N1 | 59.0° | 54.8° |
| C2 | C1 | C12 | H | 119.5° | 120.0° |
| C1 | C2 | C3 | H6 | 66.6° | 178.7° |
| C1 | C2 | C3 | H5 | 173.8° | 58.6° |
| C1 | C2 | H4 | H3 | 118.9° | 119.9° |
| C2 | C1 | C12 | H14 | 179.1° | 174.6° |
| C2 | C1 | C12 | H13 | 61.0° | 64.9° |
| C2 | C3 | C4 | H6 | 120.3° | 120.0° |
| C2 | C3 | C4 | H5 | 120.2° | 120.0° |
| C2 | C3 | C4 | N1 | 51.5° | 54.6° |
| C3 | C2 | C1 | C12 | 56.6° | 61.5° |
| C2 | C3 | C4 | H7 | 171.7° | 65.1° |
| C2 | C3 | C4 | H8 | 68.7° | 174.5° |
| C2 | C3 | H6 | H5 | 119.3° | 120.1° |
| C3 | C2 | H4 | H3 | 118.9° | 120.0° |
| C3 | C2 | C1 | H | 63.0° | 58.6° |
| C3 | C4 | N1 | H7 | 120.2° | 119.8° |
| C3 | C4 | N1 | H8 | 120.2° | 119.9° |
| C3 | C4 | N1 | C5 | 120.8° | 126.4° |
| C3 | C4 | N1 | C12 | 56.9° | 53.8° |
| C3 | C4 | H7 | H8 | 119.5° | 120.5° |
| C4 | C3 | H6 | H5 | 119.3° | 120.0° |
| C4 | C3 | C2 | H4 | 174.0° | 58.6° |
| C4 | C3 | C2 | H3 | 66.8° | 178.7° |
| C4 | N1 | C5 | C12 | 177.6° | 179.8° |
| C4 | N1 | C5 | O1 | 176.8° | 180.0° |
| C4 | N1 | C5 | C6 | 3.1° | 0.0° |
| C4 | N1 | C12 | C1 | 61.5° | 53.9° |
| N1 | C4 | H7 | H8 | 119.5° | 120.3° |
| N1 | C4 | C3 | H6 | 68.8° | 174.6° |
| N1 | C4 | C3 | H5 | 171.7° | 65.4° |
| C4 | N1 | C12 | H14 | 178.5° | 173.7° |
| C4 | N1 | C12 | H13 | 58.6° | 66.1° |
| N1 | C5 | O1 | C6 | 179.8° | 180.0° |
| N1 | C5 | C6 | N2 | 158.2° | 180.0° |
| C5 | N1 | C12 | C1 | 116.4° | 126.4° |
| C5 | N1 | C4 | H7 | 0.6° | 113.8° |
| C5 | N1 | C4 | H8 | 119.0° | 6.5° |
| N1 | C5 | C6 | H10 | 38.9° | 60.0° |
| N1 | C5 | C6 | H9 | 82.6° | 59.9° |
| C5 | N1 | C12 | H14 | 3.6° | 6.6° |
| C5 | N1 | C12 | H13 | 123.6° | 113.7° |
| O1 | C5 | C6 | N2 | 21.7° | 0.0° |
| O1 | C5 | N1 | C12 | 0.9° | 0.2° |
| O1 | C5 | C6 | H10 | 140.9° | 120.0° |
| O1 | C5 | C6 | H9 | 97.6° | 120.0° |
| C5 | C6 | N2 | H10 | 119.2° | 120.0° |
| C5 | C6 | N2 | H9 | 119.2° | 120.0° |
| C5 | C6 | N2 | C7 | 67.4° | 90.0° |
| C5 | C6 | N2 | C11 | 110.8° | 90.0° |
| C6 | C5 | N1 | C12 | 179.3° | 179.7° |
| C5 | C6 | H10 | H9 | 122.2° | 120.0° |
| C6 | N2 | C7 | C11 | 178.1° | 180.0° |
| C6 | N2 | C7 | C8 | 177.0° | 180.0° |
| C6 | N2 | C11 | C10 | 179.0° | 179.5° |
| C6 | N2 | C11 | O2 | 0.3° | 0.5° |
| N2 | C6 | H10 | H9 | 122.2° | 120.0° |
| C6 | N2 | C7 | H11 | 3.0° | 0.3° |
| N2 | C7 | C8 | H11 | 180.0° | 179.7° |
| N2 | C7 | C8 | BR | 177.0° | 179.8° |
| N2 | C7 | C8 | C9 | 1.6° | 0.3° |
| C7 | N2 | C11 | C10 | 0.8° | 0.4° |
| C7 | N2 | C11 | O2 | 177.8° | 179.5° |
| C7 | N2 | C6 | H10 | 51.8° | 30.1° |
| C7 | N2 | C6 | H9 | 173.3° | 150.0° |
| C7 | C8 | BR | C9 | 178.7° | 179.9° |
| C7 | C8 | C9 | C10 | 0.1° | 0.0° |
| C8 | C7 | N2 | C11 | 1.1° | 0.1° |
| C7 | C8 | C9 | H12 | 179.9° | 180.0° |
| BR | C8 | C9 | C10 | 178.5° | 180.0° |
| BR | C8 | C7 | H11 | 3.0° | 0.1° |
| BR | C8 | C9 | H12 | 1.5° | 0.0° |
| C8 | C9 | C10 | H12 | 180.0° | 180.0° |
| C8 | C9 | C10 | CL | 174.7° | 179.8° |
| C8 | C9 | C10 | C11 | 2.0° | 0.5° |
| C9 | C8 | C7 | H11 | 178.4° | 180.0° |
| C9 | C10 | CL | C11 | 176.9° | 179.3° |
| C9 | C10 | C11 | N2 | 2.4° | 0.7° |
| C9 | C10 | C11 | O2 | 176.2° | 179.2° |
| CL | C10 | C11 | N2 | 174.3° | 180.0° |
| CL | C10 | C11 | O2 | 7.1° | 0.1° |
| CL | C10 | C9 | H12 | 5.3° | 0.2° |
| C10 | C11 | N2 | O2 | 178.7° | 179.9° |
| C11 | C10 | C9 | H12 | 178.0° | 179.5° |
| C11 | N2 | C6 | H10 | 130.0° | 149.9° |
| C11 | N2 | C6 | H9 | 8.4° | 30.0° |
| C11 | N2 | C7 | H11 | 178.9° | 179.7° |
| N1 | C12 | C1 | H14 | 120.0° | 119.8° |
| N1 | C12 | C1 | H13 | 120.0° | 119.7° |
| C12 | N1 | C4 | H7 | 177.1° | 65.9° |
| C12 | N1 | C4 | H8 | 63.2° | 173.8° |
| N1 | C12 | H14 | H13 | 119.9° | 120.3° |
| N1 | C12 | C1 | H | 60.4° | 65.2° |
| C12 | C1 | C2 | H4 | 176.9° | 58.5° |
| C12 | C1 | C2 | H3 | 63.8° | 178.5° |
| C1 | C12 | H14 | H13 | 119.9° | 120.7° |
| H7 | C4 | C3 | H6 | 51.4° | 54.8° |
| H7 | C4 | C3 | H5 | 68.1° | 174.9° |
| H8 | C4 | C3 | H6 | 171.1° | 65.6° |
| H8 | C4 | C3 | H5 | 51.5° | 54.4° |
| H6 | C3 | C2 | H4 | 53.7° | 61.3° |
| H6 | C3 | C2 | H3 | 173.0° | 58.7° |
| H5 | C3 | C2 | H4 | 65.8° | 178.6° |
| H5 | C3 | C2 | H3 | 53.4° | 61.4° |
| H4 | C2 | C1 | H | 57.4° | 178.7° |
| H3 | C2 | C1 | H | 176.7° | 61.4° |
| H14 | C12 | C1 | H | 59.6° | 54.6° |
| H13 | C12 | C1 | H | 179.5° | 175.1° |
