A1BR0
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 | 1.54Å | 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 | 1.35Å | |
| 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 | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| CL | C11 | sing | 1.74Å | 1.73Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | CL1 | sing | 1.74Å | 1.73Å | |
| C13 | N1 | sing | 1.47Å | 1.47Å | |
| C1 | C13 | sing | 1.53Å | 1.53Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| 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 | |
| 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 | 122.9° | 120.0° |
| N | C | C1 | 115.9° | 120.0° |
| C | N | H1 | 120.0° | 120.0° |
| C | N | H2 | 120.0° | 119.9° |
| O | C | C1 | 121.1° | 120.0° |
| C | C1 | C2 | 111.7° | 109.5° |
| C | C1 | C13 | 112.2° | 109.7° |
| C | C1 | H | 108.2° | 109.5° |
| C1 | C2 | C3 | 112.0° | 109.7° |
| C2 | C1 | C13 | 108.6° | 109.2° |
| C1 | C2 | H4 | 108.8° | 109.2° |
| C1 | C2 | H3 | 108.9° | 109.6° |
| C2 | C1 | H | 107.9° | 109.5° |
| C2 | C3 | C4 | 111.3° | 109.3° |
| C2 | C3 | H6 | 109.0° | 109.5° |
| C2 | C3 | H5 | 109.0° | 109.5° |
| C3 | C2 | H4 | 108.8° | 109.5° |
| C3 | C2 | H3 | 108.8° | 109.5° |
| C3 | C4 | N1 | 110.7° | 108.8° |
| C3 | C4 | H7 | 109.1° | 109.6° |
| C3 | C4 | H8 | 109.2° | 109.7° |
| C4 | C3 | H6 | 109.0° | 109.5° |
| C4 | C3 | H5 | 109.0° | 109.5° |
| C4 | N1 | C5 | 125.6° | 120.6° |
| C4 | N1 | C13 | 113.3° | 118.7° |
| N1 | C4 | H7 | 109.2° | 109.6° |
| N1 | C4 | H8 | 109.1° | 109.6° |
| N1 | C5 | O1 | 122.1° | 120.0° |
| N1 | C5 | C6 | 117.1° | 120.0° |
| C5 | N1 | C13 | 121.1° | 120.7° |
| O1 | C5 | C6 | 120.8° | 120.0° |
| C5 | C6 | C7 | 111.0° | 109.5° |
| C5 | C6 | H9 | 109.1° | 109.5° |
| C5 | C6 | H10 | 109.1° | 109.5° |
| C6 | C7 | C8 | 119.5° | 120.0° |
| C6 | C7 | C12 | 122.2° | 120.0° |
| C7 | C6 | H9 | 109.1° | 109.4° |
| C7 | C6 | H10 | 109.1° | 109.5° |
| C7 | C8 | C9 | 121.0° | 120.1° |
| C8 | C7 | C12 | 118.2° | 120.0° |
| C7 | C8 | H11 | 119.5° | 120.0° |
| C8 | C9 | C10 | 120.3° | 120.0° |
| C9 | C8 | H11 | 119.5° | 120.0° |
| C8 | C9 | H12 | 119.8° | 119.9° |
| C9 | C10 | C11 | 119.3° | 120.0° |
| C9 | C10 | H13 | 120.4° | 120.0° |
| C10 | C9 | H12 | 119.9° | 120.1° |
| C10 | C11 | CL | 118.8° | 120.0° |
| C10 | C11 | C12 | 120.7° | 119.9° |
| C11 | C10 | H13 | 120.3° | 120.0° |
| CL | C11 | C12 | 120.5° | 120.0° |
| C11 | C12 | C7 | 120.5° | 120.0° |
| C11 | C12 | CL1 | 120.0° | 120.0° |
| C7 | C12 | CL1 | 119.4° | 120.0° |
| N1 | C13 | C1 | 109.5° | 108.8° |
| N1 | C13 | H15 | 109.5° | 109.5° |
| N1 | C13 | H14 | 109.5° | 109.6° |
| C1 | C13 | H15 | 109.5° | 109.6° |
| C1 | C13 | H14 | 109.5° | 109.7° |
| C13 | C1 | H | 108.1° | 109.3° |
| H7 | C4 | H8 | 109.5° | 109.5° |
| H9 | C6 | H10 | 109.5° | 109.4° |
| H15 | C13 | H14 | 109.5° | 109.6° |
| H6 | C3 | H5 | 109.5° | 109.6° |
| H4 | C2 | H3 | 109.5° | 109.4° |
| H1 | N | H2 | 120.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | O | C1 | 179.8° | 179.9° |
| N | C | C1 | C2 | 112.1° | 179.9° |
| N | C | C1 | C13 | 125.6° | 60.0° |
| N | C | C1 | H | 6.6° | 60.0° |
| C | N | H1 | H2 | 180.0° | 179.9° |
| O | C | C1 | C2 | 68.1° | 0.0° |
| O | C | C1 | C13 | 54.2° | 119.9° |
| O | C | C1 | H | 173.3° | 120.1° |
| O | C | N | H1 | 0.0° | 180.0° |
| O | C | N | H2 | 180.0° | 0.1° |
| C | C1 | C2 | C13 | 124.3° | 120.2° |
| C | C1 | C2 | H | 118.8° | 120.1° |
| C | C1 | C2 | C3 | 179.1° | 178.7° |
| C | C1 | C13 | N1 | 177.1° | 174.6° |
| C | C1 | C13 | H | 119.1° | 120.2° |
| C | C1 | C13 | H15 | 57.1° | 65.7° |
| C | C1 | C13 | H14 | 62.9° | 54.7° |
| C | C1 | C2 | H4 | 60.5° | 61.4° |
| C | C1 | C2 | H3 | 58.8° | 58.5° |
| C1 | C | N | H1 | 179.9° | 0.1° |
| C1 | C | N | H2 | 0.2° | 180.0° |
| C1 | C2 | C3 | H4 | 120.4° | 119.8° |
| C1 | C2 | C3 | H3 | 120.4° | 120.2° |
| C1 | C2 | C3 | C4 | 51.5° | 61.1° |
| C2 | C1 | C13 | N1 | 58.9° | 54.6° |
| C2 | C1 | C13 | H | 116.9° | 119.8° |
| C2 | C1 | C13 | H15 | 178.9° | 174.3° |
| C2 | C1 | C13 | H14 | 61.1° | 65.3° |
| C1 | C2 | C3 | H6 | 68.8° | 178.9° |
| C1 | C2 | C3 | H5 | 171.8° | 58.8° |
| C1 | C2 | H4 | H3 | 118.9° | 119.9° |
| C2 | C3 | C4 | H6 | 120.3° | 119.9° |
| C2 | C3 | C4 | H5 | 120.3° | 120.0° |
| C2 | C3 | C4 | N1 | 51.2° | 54.7° |
| C3 | C2 | C1 | C13 | 54.8° | 61.1° |
| C2 | C3 | C4 | H7 | 171.4° | 65.2° |
| C2 | C3 | C4 | H8 | 69.0° | 174.5° |
| C2 | C3 | H6 | H5 | 119.1° | 120.2° |
| C3 | C2 | H4 | H3 | 118.8° | 120.0° |
| C3 | C2 | C1 | H | 62.1° | 58.5° |
| C3 | C4 | N1 | H7 | 120.2° | 119.8° |
| C3 | C4 | N1 | H8 | 120.2° | 119.9° |
| C3 | C4 | N1 | C5 | 119.9° | 126.4° |
| C3 | C4 | N1 | C13 | 57.9° | 53.9° |
| C3 | C4 | H7 | H8 | 119.4° | 120.4° |
| C4 | C3 | H6 | H5 | 119.2° | 120.0° |
| C4 | C3 | C2 | H4 | 171.9° | 58.6° |
| C4 | C3 | C2 | H3 | 68.9° | 178.6° |
| C4 | N1 | C5 | C13 | 177.7° | 179.7° |
| C4 | N1 | C5 | O1 | 176.7° | 180.0° |
| C4 | N1 | C5 | C6 | 0.5° | 0.0° |
| C4 | N1 | C13 | C1 | 62.3° | 53.9° |
| N1 | C4 | H7 | H8 | 119.4° | 120.3° |
| C4 | N1 | C13 | H15 | 177.7° | 173.7° |
| C4 | N1 | C13 | H14 | 57.7° | 66.0° |
| N1 | C4 | C3 | H6 | 69.1° | 174.6° |
| N1 | C4 | C3 | H5 | 171.5° | 65.3° |
| N1 | C5 | O1 | C6 | 177.1° | 180.0° |
| N1 | C5 | C6 | C7 | 146.4° | 180.0° |
| C5 | N1 | C13 | C1 | 115.7° | 126.4° |
| C5 | N1 | C4 | H7 | 0.2° | 113.8° |
| C5 | N1 | C4 | H8 | 119.9° | 6.5° |
| N1 | C5 | C6 | H9 | 26.2° | 60.0° |
| N1 | C5 | C6 | H10 | 93.4° | 60.0° |
| C5 | N1 | C13 | H15 | 4.3° | 6.7° |
| C5 | N1 | C13 | H14 | 124.3° | 113.6° |
| O1 | C5 | C6 | C7 | 30.8° | 0.0° |
| O1 | C5 | N1 | C13 | 1.0° | 0.3° |
| O1 | C5 | C6 | H9 | 151.1° | 120.0° |
| O1 | C5 | C6 | H10 | 89.4° | 120.0° |
| C5 | C6 | C7 | H9 | 120.3° | 120.0° |
| C5 | C6 | C7 | H10 | 120.2° | 120.1° |
| C5 | C6 | C7 | C8 | 117.2° | 100.0° |
| C5 | C6 | C7 | C12 | 58.8° | 80.2° |
| C6 | C5 | N1 | C13 | 178.3° | 179.7° |
| C5 | C6 | H9 | H10 | 119.3° | 120.0° |
| C6 | C7 | C8 | C12 | 176.2° | 179.8° |
| C6 | C7 | C8 | C9 | 174.6° | 180.0° |
| C6 | C7 | C12 | C11 | 174.7° | 179.9° |
| C6 | C7 | C12 | CL1 | 5.2° | 0.0° |
| C7 | C6 | H9 | H10 | 119.3° | 120.0° |
| C6 | C7 | C8 | H11 | 5.4° | 0.0° |
| C7 | C8 | C9 | H11 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.3° | 0.0° |
| C8 | C7 | C12 | C11 | 1.3° | 0.3° |
| C8 | C7 | C12 | CL1 | 178.7° | 179.8° |
| C8 | C7 | C6 | H9 | 122.6° | 20.1° |
| C8 | C7 | C6 | H10 | 3.1° | 140.0° |
| C7 | C8 | C9 | H12 | 179.7° | 180.0° |
| C8 | C9 | C10 | H12 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 1.1° | 0.3° |
| C9 | C8 | C7 | C12 | 1.5° | 0.2° |
| C8 | C9 | C10 | H13 | 178.9° | 180.0° |
| C9 | C10 | C11 | H13 | 180.0° | 179.7° |
| C9 | C10 | C11 | CL | 177.1° | 180.0° |
| C9 | C10 | C11 | C12 | 1.3° | 0.2° |
| C10 | C9 | C8 | H11 | 179.7° | 180.0° |
| C10 | C11 | CL | C12 | 178.4° | 179.8° |
| C10 | C11 | C12 | C7 | 0.1° | 0.0° |
| C10 | C11 | C12 | CL1 | 179.9° | 180.0° |
| C11 | C10 | C9 | H12 | 178.9° | 179.8° |
| CL | C11 | C12 | C7 | 178.3° | 179.8° |
| CL | C11 | C12 | CL1 | 1.7° | 0.2° |
| CL | C11 | C10 | H13 | 2.9° | 0.3° |
| C11 | C12 | C7 | CL1 | 180.0° | 180.0° |
| C12 | C11 | C10 | H13 | 178.7° | 179.9° |
| C12 | C7 | C6 | H9 | 61.4° | 159.7° |
| C12 | C7 | C6 | H10 | 179.1° | 39.8° |
| C12 | C7 | C8 | H11 | 178.5° | 179.8° |
| N1 | C13 | C1 | H15 | 120.0° | 119.7° |
| N1 | C13 | C1 | H14 | 120.0° | 119.9° |
| C13 | N1 | C4 | H7 | 178.1° | 65.9° |
| C13 | N1 | C4 | H8 | 62.2° | 173.9° |
| N1 | C13 | H15 | H14 | 120.0° | 120.3° |
| N1 | C13 | C1 | H | 58.0° | 65.2° |
| C1 | C13 | H15 | H14 | 120.0° | 120.5° |
| C13 | C1 | C2 | H4 | 175.2° | 58.9° |
| C13 | C1 | C2 | H3 | 65.5° | 178.7° |
| H7 | C4 | C3 | H6 | 51.1° | 54.7° |
| H7 | C4 | C3 | H5 | 68.4° | 174.8° |
| H8 | C4 | C3 | H6 | 170.8° | 65.5° |
| H8 | C4 | C3 | H5 | 51.3° | 54.6° |
| H11 | C8 | C9 | H12 | 0.3° | 0.0° |
| H13 | C10 | C9 | H12 | 1.1° | 0.1° |
| H15 | C13 | C1 | H | 62.0° | 54.5° |
| H14 | C13 | C1 | H | 177.9° | 174.9° |
| H6 | C3 | C2 | H4 | 51.6° | 61.3° |
| H6 | C3 | C2 | H3 | 170.8° | 58.7° |
| H5 | C3 | C2 | H4 | 67.9° | 178.5° |
| H5 | C3 | C2 | H3 | 51.4° | 61.5° |
| H4 | C2 | C1 | H | 58.3° | 178.5° |
| H3 | C2 | C1 | H | 177.5° | 61.7° |
