A1BRM
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 | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | N | sing | 1.32Å | 1.34Å | Aromatic |
| N | C5 | doub | 1.32Å | 1.34Å | Aromatic |
| C1 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| O1 | C7 | doub | 1.21Å | 1.22Å | |
| C7 | N1 | sing | 1.35Å | 1.35Å | |
| N1 | C8 | sing | 1.47Å | 1.47Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| N2 | C12 | sing | 1.35Å | 1.33Å | |
| C12 | O2 | doub | 1.21Å | 1.23Å | |
| C13 | C11 | sing | 1.53Å | 1.54Å | |
| N1 | C13 | sing | 1.47Å | 1.46Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| N2 | H16 | sing | 0.97Å | 1.00Å | |
| C11 | H | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H1 | 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 | 118.2° | 117.0° |
| O | C | H2 | 109.5° | 109.5° |
| O | C | H3 | 109.5° | 109.5° |
| O | C | H1 | 109.5° | 109.5° |
| O | C1 | C2 | 125.7° | 120.5° |
| O | C1 | C5 | 115.3° | 120.5° |
| C1 | C2 | C3 | 118.6° | 118.4° |
| C2 | C1 | C5 | 118.9° | 119.0° |
| C1 | C2 | H4 | 120.7° | 120.8° |
| C2 | C3 | C4 | 118.8° | 119.2° |
| C2 | C3 | H5 | 120.6° | 120.4° |
| C3 | C2 | H4 | 120.7° | 120.8° |
| C3 | C4 | N | 123.4° | 120.9° |
| C3 | C4 | H6 | 118.3° | 119.6° |
| C4 | C3 | H5 | 120.6° | 120.4° |
| C4 | N | C5 | 117.8° | 121.8° |
| N | C4 | H6 | 118.3° | 119.5° |
| N | C5 | C1 | 122.5° | 120.7° |
| N | C5 | C6 | 116.4° | 119.7° |
| C1 | C5 | C6 | 121.0° | 119.7° |
| C5 | C6 | C7 | 113.4° | 109.5° |
| C5 | C6 | H7 | 108.5° | 109.5° |
| C5 | C6 | H8 | 108.5° | 109.5° |
| C6 | C7 | O1 | 121.5° | 120.0° |
| C6 | C7 | N1 | 116.4° | 120.0° |
| C7 | C6 | H7 | 108.5° | 109.5° |
| C7 | C6 | H8 | 108.5° | 109.4° |
| O1 | C7 | N1 | 122.1° | 120.0° |
| C7 | N1 | C8 | 125.5° | 120.6° |
| C7 | N1 | C13 | 120.4° | 120.6° |
| N1 | C8 | C9 | 110.8° | 108.8° |
| C8 | N1 | C13 | 114.0° | 118.7° |
| N1 | C8 | H9 | 109.2° | 109.6° |
| N1 | C8 | H10 | 109.1° | 109.6° |
| C8 | C9 | C10 | 110.7° | 109.3° |
| C9 | C8 | H9 | 109.1° | 109.6° |
| C9 | C8 | H10 | 109.1° | 109.6° |
| C8 | C9 | H11 | 109.2° | 109.5° |
| C8 | C9 | H12 | 109.2° | 109.5° |
| C9 | C10 | C11 | 110.5° | 109.5° |
| C9 | C10 | H13 | 109.2° | 109.4° |
| C9 | C10 | H14 | 109.2° | 109.4° |
| C10 | C9 | H11 | 109.2° | 109.5° |
| C10 | C9 | H12 | 109.1° | 109.5° |
| C10 | C11 | C12 | 111.7° | 109.4° |
| C10 | C11 | C13 | 109.2° | 109.3° |
| C11 | C10 | H13 | 109.2° | 109.5° |
| C11 | C10 | H14 | 109.2° | 109.5° |
| C10 | C11 | H | 108.1° | 109.5° |
| C11 | C12 | N2 | 116.0° | 120.0° |
| C11 | C12 | O2 | 121.2° | 120.0° |
| C12 | C11 | C13 | 111.3° | 109.5° |
| C12 | C11 | H | 108.3° | 109.5° |
| N2 | C12 | O2 | 122.8° | 120.0° |
| C12 | N2 | H15 | 120.0° | 119.9° |
| C12 | N2 | H16 | 120.0° | 120.0° |
| C11 | C13 | N1 | 109.8° | 108.8° |
| C11 | C13 | H17 | 109.4° | 109.5° |
| C11 | C13 | H18 | 109.4° | 109.6° |
| C13 | C11 | H | 108.2° | 109.6° |
| N1 | C13 | H17 | 109.4° | 109.6° |
| N1 | C13 | H18 | 109.4° | 109.6° |
| H7 | C6 | H8 | 109.4° | 109.5° |
| H9 | C8 | H10 | 109.5° | 109.7° |
| H13 | C10 | H14 | 109.5° | 109.5° |
| H17 | C13 | H18 | 109.5° | 109.7° |
| H15 | N2 | H16 | 120.0° | 120.1° |
| H11 | C9 | H12 | 109.5° | 109.6° |
| H2 | C | H3 | 109.4° | 109.4° |
| H2 | C | H1 | 109.5° | 109.5° |
| H3 | C | H1 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 2.5° | 0.0° |
| C | O | C1 | C5 | 177.7° | 179.8° |
| O | C | H2 | H3 | 120.0° | 120.0° |
| O | C | H2 | H1 | 120.0° | 120.0° |
| O | C | H3 | H1 | 120.0° | 120.0° |
| O | C1 | C2 | C5 | 179.8° | 179.8° |
| O | C1 | C2 | C3 | 179.3° | 180.0° |
| O | C1 | C5 | N | 178.9° | 179.7° |
| O | C1 | C5 | C6 | 5.0° | 0.2° |
| C1 | O | C | H2 | 180.0° | 60.0° |
| C1 | O | C | H3 | 60.0° | 60.0° |
| C1 | O | C | H1 | 60.0° | 180.0° |
| O | C1 | C2 | H4 | 0.7° | 0.2° |
| C1 | C2 | C3 | H4 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.4° | 0.0° |
| C2 | C1 | C5 | N | 0.9° | 0.5° |
| C2 | C1 | C5 | C6 | 175.2° | 180.0° |
| C1 | C2 | C3 | H5 | 179.6° | 180.0° |
| C2 | C3 | C4 | H5 | 180.0° | 180.0° |
| C2 | C3 | C4 | N | 0.7° | 0.0° |
| C3 | C2 | C1 | C5 | 0.5° | 0.2° |
| C2 | C3 | C4 | H6 | 179.3° | 179.7° |
| C3 | C4 | N | H6 | 180.0° | 179.7° |
| C3 | C4 | N | C5 | 1.1° | 0.3° |
| C4 | C3 | C2 | H4 | 179.5° | 179.8° |
| C4 | N | C5 | C1 | 1.1° | 0.5° |
| C4 | N | C5 | C6 | 175.1° | 180.0° |
| N | C4 | C3 | H5 | 179.3° | 180.0° |
| N | C5 | C1 | C6 | 176.1° | 179.5° |
| N | C5 | C6 | C7 | 100.3° | 90.5° |
| C5 | N | C4 | H6 | 178.9° | 180.0° |
| N | C5 | C6 | H7 | 20.3° | 29.5° |
| N | C5 | C6 | H8 | 139.1° | 149.5° |
| C1 | C5 | C6 | C7 | 83.4° | 89.9° |
| C1 | C5 | C6 | H7 | 156.0° | 150.0° |
| C1 | C5 | C6 | H8 | 37.2° | 30.0° |
| C5 | C1 | C2 | H4 | 179.5° | 180.0° |
| C5 | C6 | C7 | H7 | 120.6° | 120.0° |
| C5 | C6 | C7 | H8 | 120.6° | 120.0° |
| C5 | C6 | C7 | O1 | 2.8° | 0.0° |
| C5 | C6 | C7 | N1 | 177.9° | 180.0° |
| C5 | C6 | H7 | H8 | 118.2° | 120.0° |
| C6 | C7 | O1 | N1 | 179.2° | 180.0° |
| C6 | C7 | N1 | C8 | 3.0° | 0.0° |
| C6 | C7 | N1 | C13 | 174.2° | 179.8° |
| C7 | C6 | H7 | H8 | 118.2° | 120.0° |
| O1 | C7 | N1 | C8 | 177.8° | 180.0° |
| O1 | C7 | N1 | C13 | 5.0° | 0.2° |
| O1 | C7 | C6 | H7 | 123.5° | 120.0° |
| O1 | C7 | C6 | H8 | 117.8° | 120.0° |
| C7 | N1 | C8 | C13 | 177.3° | 179.7° |
| C7 | N1 | C8 | C9 | 120.4° | 126.1° |
| C7 | N1 | C13 | C11 | 118.4° | 126.1° |
| N1 | C7 | C6 | H7 | 57.3° | 60.0° |
| N1 | C7 | C6 | H8 | 61.5° | 60.0° |
| C7 | N1 | C8 | H9 | 119.4° | 114.1° |
| C7 | N1 | C8 | H10 | 0.2° | 6.3° |
| C7 | N1 | C13 | H17 | 121.6° | 6.4° |
| C7 | N1 | C13 | H18 | 1.7° | 114.1° |
| N1 | C8 | C9 | H9 | 120.2° | 119.8° |
| N1 | C8 | C9 | H10 | 120.2° | 119.8° |
| N1 | C8 | C9 | C10 | 53.5° | 54.6° |
| C8 | N1 | C13 | C11 | 59.1° | 53.6° |
| N1 | C8 | H9 | H10 | 119.4° | 120.3° |
| C8 | N1 | C13 | H17 | 60.9° | 173.4° |
| C8 | N1 | C13 | H18 | 179.2° | 66.2° |
| N1 | C8 | C9 | H11 | 173.7° | 174.6° |
| N1 | C8 | C9 | H12 | 66.6° | 65.3° |
| C8 | C9 | C10 | H11 | 120.2° | 120.0° |
| C8 | C9 | C10 | H12 | 120.2° | 119.9° |
| C8 | C9 | C10 | C11 | 54.8° | 61.3° |
| C9 | C8 | N1 | C13 | 56.9° | 53.6° |
| C9 | C8 | H9 | H10 | 119.4° | 120.3° |
| C8 | C9 | C10 | H13 | 65.3° | 178.7° |
| C8 | C9 | C10 | H14 | 175.0° | 58.7° |
| C8 | C9 | H11 | H12 | 119.5° | 120.1° |
| C9 | C10 | C11 | H13 | 120.1° | 120.0° |
| C9 | C10 | C11 | H14 | 120.2° | 120.0° |
| C9 | C10 | C11 | C12 | 179.9° | 178.7° |
| C9 | C10 | C11 | C13 | 56.6° | 61.4° |
| C10 | C9 | C8 | H9 | 66.7° | 65.2° |
| C10 | C9 | C8 | H10 | 173.7° | 174.4° |
| C9 | C10 | H13 | H14 | 119.5° | 120.0° |
| C9 | C10 | C11 | H | 60.8° | 58.7° |
| C10 | C9 | H11 | H12 | 119.4° | 120.0° |
| C10 | C11 | C12 | C13 | 122.3° | 119.8° |
| C10 | C11 | C12 | H | 119.0° | 120.0° |
| C10 | C11 | C12 | N2 | 109.6° | 180.0° |
| C10 | C11 | C12 | O2 | 71.9° | 0.0° |
| C10 | C11 | C13 | H | 117.4° | 120.0° |
| C10 | C11 | C13 | N1 | 57.6° | 54.7° |
| C11 | C10 | H13 | H14 | 119.5° | 120.0° |
| C10 | C11 | C13 | H17 | 62.4° | 174.4° |
| C10 | C11 | C13 | H18 | 177.7° | 65.1° |
| C11 | C10 | C9 | H11 | 175.0° | 178.7° |
| C11 | C10 | C9 | H12 | 65.3° | 58.6° |
| C11 | C12 | N2 | O2 | 178.5° | 180.0° |
| C12 | C11 | C13 | H | 118.9° | 120.1° |
| C12 | C11 | C13 | N1 | 178.7° | 174.6° |
| C12 | C11 | C10 | H13 | 60.0° | 58.7° |
| C12 | C11 | C10 | H14 | 59.7° | 61.3° |
| C12 | C11 | C13 | H17 | 61.3° | 65.7° |
| C12 | C11 | C13 | H18 | 58.6° | 54.8° |
| C11 | C12 | N2 | H15 | 178.6° | 180.0° |
| C11 | C12 | N2 | H16 | 1.5° | 0.0° |
| N2 | C12 | C11 | C13 | 128.2° | 60.2° |
| C12 | N2 | H15 | H16 | 180.0° | 180.0° |
| N2 | C12 | C11 | H | 9.4° | 60.0° |
| O2 | C12 | C11 | C13 | 50.4° | 119.8° |
| O2 | C12 | N2 | H15 | 0.0° | 0.1° |
| O2 | C12 | N2 | H16 | 180.0° | 179.9° |
| O2 | C12 | C11 | H | 169.2° | 120.0° |
| C11 | C13 | N1 | H17 | 120.0° | 119.7° |
| C11 | C13 | N1 | H18 | 120.1° | 119.8° |
| C13 | C11 | C10 | H13 | 63.5° | 178.6° |
| C13 | C11 | C10 | H14 | 176.8° | 58.6° |
| C11 | C13 | H17 | H18 | 119.8° | 120.4° |
| C13 | N1 | C8 | H9 | 63.3° | 66.2° |
| C13 | N1 | C8 | H10 | 177.1° | 173.4° |
| N1 | C13 | H17 | H18 | 119.9° | 120.4° |
| N1 | C13 | C11 | H | 59.8° | 65.3° |
| H6 | C4 | C3 | H5 | 0.7° | 0.3° |
| H9 | C8 | C9 | H11 | 53.5° | 54.8° |
| H9 | C8 | C9 | H12 | 173.2° | 174.9° |
| H10 | C8 | C9 | H11 | 66.1° | 65.6° |
| H10 | C8 | C9 | H12 | 53.6° | 54.5° |
| H13 | C10 | C11 | H | 179.1° | 61.3° |
| H13 | C10 | C9 | H11 | 54.9° | 58.7° |
| H13 | C10 | C9 | H12 | 174.5° | 61.4° |
| H14 | C10 | C11 | H | 59.4° | 178.6° |
| H14 | C10 | C9 | H11 | 64.8° | 61.3° |
| H14 | C10 | C9 | H12 | 54.9° | 178.6° |
| H17 | C13 | C11 | H | 179.8° | 54.4° |
| H18 | C13 | C11 | H | 60.3° | 174.9° |
| H2 | C | H3 | H1 | 120.0° | 120.0° |
| H5 | C3 | C2 | H4 | 0.4° | 0.3° |
