A1BRH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.46Å | 1.46Å | |
| N | N1 | sing | 1.28Å | 1.37Å | Aromatic |
| N1 | C1 | doub | 1.32Å | 1.33Å | Aromatic |
| C1 | C2 | sing | 1.47Å | 1.52Å | |
| C2 | O | doub | 1.22Å | 1.23Å | |
| N2 | C2 | sing | 1.35Å | 1.34Å | |
| C3 | N2 | sing | 1.46Å | 1.45Å | |
| C4 | C3 | sing | 1.51Å | 1.50Å | |
| C4 | C5 | doub | 1.35Å | 1.36Å | Aromatic |
| C5 | N3 | sing | 1.37Å | 1.37Å | Aromatic |
| N3 | C6 | sing | 1.35Å | 1.34Å | Aromatic |
| C6 | N4 | doub | 1.30Å | 1.33Å | Aromatic |
| N4 | C4 | sing | 1.34Å | 1.39Å | Aromatic |
| C7 | C1 | sing | 1.47Å | 1.44Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.37Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C7 | sing | 1.41Å | 1.40Å | Aromatic |
| N | C12 | sing | 1.37Å | 1.36Å | Aromatic |
| N3 | H | sing | 0.97Å | 1.00Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | N1 | 119.5° | 124.4° |
| C | N | C12 | 128.2° | 124.4° |
| N | C | H2 | 109.5° | 109.5° |
| N | C | H1 | 109.5° | 109.4° |
| N | C | H3 | 109.5° | 109.5° |
| N | N1 | C1 | 105.9° | 112.0° |
| N1 | N | C12 | 112.0° | 111.2° |
| N1 | C1 | C2 | 120.0° | 126.8° |
| N1 | C1 | C7 | 110.9° | 106.3° |
| C1 | C2 | O | 120.4° | 120.0° |
| C1 | C2 | N2 | 116.0° | 120.0° |
| C2 | C1 | C7 | 129.1° | 126.9° |
| O | C2 | N2 | 123.6° | 119.9° |
| C2 | N2 | C3 | 121.5° | 120.0° |
| C2 | N2 | H4 | 119.2° | 119.9° |
| N2 | C3 | C4 | 113.0° | 109.5° |
| C3 | N2 | H4 | 119.2° | 120.1° |
| N2 | C3 | H5 | 108.6° | 109.6° |
| N2 | C3 | H6 | 108.6° | 109.5° |
| C3 | C4 | C5 | 129.9° | 126.0° |
| C3 | C4 | N4 | 121.0° | 125.9° |
| C4 | C3 | H5 | 108.5° | 109.5° |
| C4 | C3 | H6 | 108.6° | 109.4° |
| C4 | C5 | N3 | 106.8° | 106.8° |
| C5 | C4 | N4 | 109.0° | 108.0° |
| C4 | C5 | H7 | 126.6° | 126.6° |
| C5 | N3 | C6 | 107.1° | 107.2° |
| C5 | N3 | H | 126.5° | 126.4° |
| N3 | C5 | H7 | 126.6° | 126.6° |
| N3 | C6 | N4 | 111.8° | 108.7° |
| C6 | N3 | H | 126.4° | 126.4° |
| N3 | C6 | H8 | 124.1° | 125.6° |
| C6 | N4 | C4 | 105.2° | 109.2° |
| N4 | C6 | H8 | 124.1° | 125.7° |
| C1 | C7 | C8 | 136.7° | 135.4° |
| C1 | C7 | C12 | 104.4° | 104.4° |
| C7 | C8 | C9 | 119.4° | 119.6° |
| C8 | C7 | C12 | 119.0° | 120.2° |
| C7 | C8 | H9 | 120.3° | 120.2° |
| C8 | C9 | C10 | 120.9° | 120.6° |
| C9 | C8 | H9 | 120.3° | 120.1° |
| C8 | C9 | H10 | 119.6° | 119.7° |
| C9 | C10 | C11 | 120.7° | 120.7° |
| C9 | C10 | H11 | 119.7° | 119.6° |
| C10 | C9 | H10 | 119.6° | 119.7° |
| C10 | C11 | C12 | 118.4° | 119.7° |
| C11 | C10 | H11 | 119.6° | 119.6° |
| C10 | C11 | H12 | 120.8° | 120.2° |
| C11 | C12 | C7 | 121.6° | 119.2° |
| C11 | C12 | N | 131.5° | 134.7° |
| C12 | C11 | H12 | 120.8° | 120.1° |
| C7 | C12 | N | 106.8° | 106.1° |
| H2 | C | H1 | 109.5° | 109.5° |
| H2 | C | H3 | 109.4° | 109.5° |
| H1 | C | H3 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | N1 | C12 | 174.0° | 180.0° |
| C | N | N1 | C1 | 172.1° | 180.0° |
| C | N | C12 | C11 | 6.5° | 0.0° |
| C | N | C12 | C7 | 171.5° | 180.0° |
| N | C | H2 | H1 | 120.0° | 120.0° |
| N | C | H2 | H3 | 120.0° | 120.0° |
| N | C | H1 | H3 | 120.0° | 120.0° |
| N | N1 | C1 | C2 | 177.4° | 179.9° |
| N | N1 | C1 | C7 | 1.2° | 0.0° |
| N1 | N | C12 | C11 | 179.8° | 180.0° |
| N1 | N | C12 | C7 | 1.8° | 0.0° |
| N1 | N | C | H2 | 0.0° | 90.1° |
| N1 | N | C | H1 | 120.0° | 150.0° |
| N1 | N | C | H3 | 120.0° | 29.9° |
| N1 | C1 | C2 | C7 | 178.3° | 180.0° |
| N1 | C1 | C2 | O | 153.5° | 180.0° |
| N1 | C1 | C2 | N2 | 25.3° | 0.1° |
| N1 | C1 | C7 | C8 | 179.3° | 180.0° |
| N1 | C1 | C7 | C12 | 0.1° | 0.0° |
| C1 | N1 | N | C12 | 1.9° | 0.0° |
| C1 | C2 | O | N2 | 178.6° | 180.0° |
| C1 | C2 | N2 | C3 | 172.6° | 180.0° |
| C2 | C1 | C7 | C8 | 0.8° | 0.0° |
| C2 | C1 | C7 | C12 | 178.3° | 179.9° |
| C1 | C2 | N2 | H4 | 7.4° | 0.1° |
| O | C2 | N2 | C3 | 8.7° | 0.1° |
| O | C2 | C1 | C7 | 24.8° | 0.0° |
| O | C2 | N2 | H4 | 171.2° | 179.9° |
| C2 | N2 | C3 | H4 | 180.0° | 179.9° |
| C2 | N2 | C3 | C4 | 118.4° | 180.0° |
| N2 | C2 | C1 | C7 | 156.4° | 180.0° |
| C2 | N2 | C3 | H5 | 2.1° | 59.9° |
| C2 | N2 | C3 | H6 | 121.0° | 60.1° |
| N2 | C3 | C4 | H5 | 120.5° | 120.1° |
| N2 | C3 | C4 | H6 | 120.5° | 120.0° |
| N2 | C3 | C4 | C5 | 79.6° | 95.0° |
| N2 | C3 | C4 | N4 | 95.0° | 85.3° |
| N2 | C3 | H5 | H6 | 118.4° | 120.0° |
| C3 | C4 | C5 | N4 | 175.1° | 179.8° |
| C3 | C4 | C5 | N3 | 173.8° | 180.0° |
| C3 | C4 | N4 | C6 | 173.9° | 179.8° |
| C3 | C4 | C5 | H7 | 6.3° | 0.1° |
| C4 | C3 | N2 | H4 | 61.6° | 0.1° |
| C4 | C3 | H5 | H6 | 118.3° | 119.9° |
| C4 | C5 | N3 | H7 | 180.0° | 179.9° |
| C4 | C5 | N3 | C6 | 0.4° | 0.0° |
| C5 | C4 | N4 | C6 | 1.8° | 0.4° |
| C4 | C5 | N3 | H | 179.6° | 179.8° |
| C5 | C4 | C3 | H5 | 159.8° | 144.9° |
| C5 | C4 | C3 | H6 | 40.9° | 25.0° |
| C5 | N3 | C6 | H | 180.0° | 179.8° |
| C5 | N3 | C6 | N4 | 0.7° | 0.3° |
| N3 | C5 | C4 | N4 | 1.4° | 0.2° |
| C5 | N3 | C6 | H8 | 179.3° | 179.7° |
| N3 | C6 | N4 | H8 | 180.0° | 179.9° |
| N3 | C6 | N4 | C4 | 1.5° | 0.4° |
| C6 | N3 | C5 | H7 | 179.5° | 179.9° |
| N4 | C6 | N3 | H | 179.3° | 180.0° |
| N4 | C4 | C5 | H7 | 178.6° | 179.7° |
| C4 | N4 | C6 | H8 | 178.5° | 179.5° |
| N4 | C4 | C3 | H5 | 25.5° | 34.8° |
| N4 | C4 | C3 | H6 | 144.5° | 154.7° |
| C1 | C7 | C8 | C12 | 179.0° | 180.0° |
| C1 | C7 | C8 | C9 | 178.7° | 180.0° |
| C1 | C7 | C12 | C11 | 179.2° | 180.0° |
| C1 | C7 | C12 | N | 1.0° | 0.0° |
| C1 | C7 | C8 | H9 | 1.3° | 0.0° |
| C7 | C8 | C9 | H9 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.2° | 0.1° |
| C8 | C7 | C12 | C11 | 0.1° | 0.0° |
| C8 | C7 | C12 | N | 178.3° | 180.0° |
| C7 | C8 | C9 | H10 | 179.9° | 180.0° |
| C8 | C9 | C10 | H10 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.2° | 0.1° |
| C9 | C8 | C7 | C12 | 0.3° | 0.1° |
| C8 | C9 | C10 | H11 | 179.8° | 180.0° |
| C9 | C10 | C11 | H11 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.4° | 0.1° |
| C10 | C9 | C8 | H9 | 179.8° | 179.9° |
| C9 | C10 | C11 | H12 | 179.6° | 180.0° |
| C10 | C11 | C12 | H12 | 180.0° | 180.0° |
| C10 | C11 | C12 | C7 | 0.3° | 0.0° |
| C10 | C11 | C12 | N | 177.5° | 180.0° |
| C11 | C10 | C9 | H10 | 179.8° | 180.0° |
| C11 | C12 | C7 | N | 178.2° | 180.0° |
| C12 | C11 | C10 | H11 | 179.6° | 180.0° |
| C12 | C7 | C8 | H9 | 179.7° | 180.0° |
| C7 | C12 | C11 | H12 | 179.8° | 180.0° |
| N | C12 | C11 | H12 | 2.5° | 0.0° |
| C12 | N | C | H2 | 173.0° | 89.9° |
| C12 | N | C | H1 | 52.9° | 30.0° |
| C12 | N | C | H3 | 67.1° | 150.0° |
| H | N3 | C5 | H7 | 0.4° | 0.3° |
| H | N3 | C6 | H8 | 0.7° | 0.1° |
| H9 | C8 | C9 | H10 | 0.1° | 0.0° |
| H11 | C10 | C11 | H12 | 0.3° | 0.0° |
| H11 | C10 | C9 | H10 | 0.2° | 0.1° |
| H2 | C | H1 | H3 | 120.0° | 120.0° |
| H4 | N2 | C3 | H5 | 177.9° | 120.0° |
| H4 | N2 | C3 | H6 | 58.9° | 120.0° |
