A1BRE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.51Å | |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | N | sing | 1.40Å | 1.41Å | |
| N | C6 | sing | 1.35Å | 1.35Å | |
| O | C6 | doub | 1.22Å | 1.23Å | |
| C6 | N1 | sing | 1.35Å | 1.37Å | |
| N1 | C7 | sing | 1.47Å | 1.47Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| N2 | C11 | sing | 1.35Å | 1.32Å | |
| C11 | O1 | doub | 1.21Å | 1.23Å | |
| C12 | C10 | sing | 1.53Å | 1.53Å | |
| N1 | C12 | sing | 1.47Å | 1.46Å | |
| C13 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.08Å | 1.08Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 121.1° | 119.9° |
| C | C1 | C13 | 120.7° | 120.0° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H3 | 109.5° | 109.4° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C2 | C3 | 121.2° | 120.2° |
| C2 | C1 | C13 | 118.3° | 120.0° |
| C1 | C2 | H4 | 119.4° | 119.9° |
| C2 | C3 | C4 | 120.1° | 120.1° |
| C2 | C3 | H5 | 120.0° | 120.0° |
| C3 | C2 | H4 | 119.4° | 119.9° |
| C3 | C4 | C5 | 119.4° | 119.9° |
| C3 | C4 | H6 | 120.3° | 120.1° |
| C4 | C3 | H5 | 120.0° | 119.9° |
| C4 | C5 | N | 124.5° | 120.1° |
| C4 | C5 | C13 | 120.1° | 119.9° |
| C5 | C4 | H6 | 120.3° | 120.0° |
| C5 | N | C6 | 121.6° | 120.0° |
| N | C5 | C13 | 115.3° | 120.1° |
| C5 | N | H7 | 119.2° | 120.0° |
| N | C6 | O | 121.2° | 120.0° |
| N | C6 | N1 | 116.4° | 120.0° |
| C6 | N | H7 | 119.2° | 120.0° |
| O | C6 | N1 | 122.1° | 120.1° |
| C6 | N1 | C7 | 122.6° | 120.6° |
| C6 | N1 | C12 | 117.6° | 120.7° |
| N1 | C7 | C8 | 110.2° | 108.8° |
| C7 | N1 | C12 | 111.8° | 118.7° |
| N1 | C7 | H9 | 109.3° | 109.5° |
| N1 | C7 | H8 | 109.3° | 109.6° |
| C7 | C8 | C9 | 110.8° | 109.3° |
| C8 | C7 | H9 | 109.3° | 109.6° |
| C8 | C7 | H8 | 109.3° | 109.6° |
| C7 | C8 | H10 | 109.2° | 109.5° |
| C7 | C8 | H11 | 109.2° | 109.5° |
| C8 | C9 | C10 | 112.4° | 109.5° |
| C9 | C8 | H10 | 109.1° | 109.5° |
| C9 | C8 | H11 | 109.2° | 109.5° |
| C8 | C9 | H12 | 108.7° | 109.5° |
| C8 | C9 | H13 | 108.7° | 109.5° |
| C9 | C10 | C11 | 110.9° | 109.5° |
| C9 | C10 | C12 | 107.6° | 109.4° |
| C9 | C10 | H | 109.7° | 109.5° |
| C10 | C9 | H12 | 108.8° | 109.4° |
| C10 | C9 | H13 | 108.8° | 109.5° |
| C10 | C11 | N2 | 116.0° | 120.0° |
| C10 | C11 | O1 | 121.0° | 120.0° |
| C11 | C10 | C12 | 108.9° | 109.5° |
| C11 | C10 | H | 109.9° | 109.5° |
| N2 | C11 | O1 | 123.0° | 120.0° |
| C11 | N2 | H15 | 120.0° | 120.0° |
| C11 | N2 | H14 | 120.0° | 120.0° |
| C10 | C12 | N1 | 109.2° | 108.8° |
| C12 | C10 | H | 109.8° | 109.5° |
| C10 | C12 | H16 | 109.5° | 109.7° |
| C10 | C12 | H17 | 109.5° | 109.6° |
| N1 | C12 | H16 | 109.5° | 109.6° |
| N1 | C12 | H17 | 109.6° | 109.5° |
| C5 | C13 | C1 | 120.9° | 119.9° |
| C5 | C13 | H18 | 119.5° | 120.0° |
| C1 | C13 | H18 | 119.6° | 120.0° |
| H9 | C7 | H8 | 109.5° | 109.7° |
| H10 | C8 | H11 | 109.4° | 109.5° |
| H15 | N2 | H14 | 120.0° | 120.0° |
| H12 | C9 | H13 | 109.4° | 109.4° |
| H16 | C12 | H17 | 109.5° | 109.7° |
| H2 | C | H3 | 109.5° | 109.5° |
| 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 | C1 | C2 | C13 | 179.8° | 179.2° |
| C | C1 | C2 | C3 | 178.6° | 180.0° |
| C | C1 | C13 | C5 | 179.7° | 179.8° |
| C | C1 | C13 | H18 | 0.3° | 0.3° |
| C | C1 | C2 | H4 | 1.4° | 0.5° |
| C1 | C | H2 | H3 | 120.0° | 119.9° |
| C1 | C | H2 | H1 | 120.0° | 120.0° |
| C1 | C | H3 | H1 | 120.0° | 120.0° |
| C1 | C2 | C3 | H4 | 180.0° | 179.5° |
| C1 | C2 | C3 | C4 | 0.8° | 0.6° |
| C2 | C1 | C13 | C5 | 0.5° | 0.6° |
| C2 | C1 | C13 | H18 | 179.5° | 179.5° |
| C1 | C2 | C3 | H5 | 179.2° | 179.5° |
| C2 | C1 | C | H2 | 89.9° | 90.1° |
| C2 | C1 | C | H3 | 150.1° | 150.0° |
| C2 | C1 | C | H1 | 30.1° | 30.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 1.1° | 0.1° |
| C3 | C2 | C1 | C13 | 1.6° | 0.8° |
| C2 | C3 | C4 | H6 | 178.8° | 179.7° |
| C3 | C4 | C5 | H6 | 180.0° | 179.7° |
| C3 | C4 | C5 | N | 174.0° | 179.8° |
| C3 | C4 | C5 | C13 | 2.2° | 0.2° |
| C4 | C3 | C2 | H4 | 179.2° | 179.9° |
| C4 | C5 | N | C13 | 176.4° | 180.0° |
| C4 | C5 | N | C6 | 114.5° | 33.1° |
| C4 | C5 | C13 | C1 | 1.4° | 0.0° |
| C4 | C5 | C13 | H18 | 178.6° | 180.0° |
| C4 | C5 | N | H7 | 65.5° | 146.8° |
| C5 | C4 | C3 | H5 | 178.9° | 180.0° |
| C5 | N | C6 | H7 | 180.0° | 180.0° |
| C5 | N | C6 | O | 11.7° | 5.3° |
| C5 | N | C6 | N1 | 174.4° | 174.6° |
| N | C5 | C13 | C1 | 175.1° | 180.0° |
| N | C5 | C4 | H6 | 6.0° | 0.0° |
| N | C5 | C13 | H18 | 4.8° | 0.1° |
| N | C6 | O | N1 | 173.5° | 180.0° |
| N | C6 | N1 | C7 | 22.4° | 174.8° |
| N | C6 | N1 | C12 | 168.7° | 5.6° |
| C6 | N | C5 | C13 | 61.8° | 146.8° |
| O | C6 | N1 | C7 | 163.8° | 5.2° |
| O | C6 | N1 | C12 | 17.5° | 174.5° |
| O | C6 | N | H7 | 168.3° | 174.7° |
| C6 | N1 | C7 | C12 | 148.0° | 179.6° |
| C6 | N1 | C7 | C8 | 87.4° | 126.1° |
| C6 | N1 | C12 | C10 | 84.8° | 126.1° |
| C6 | N1 | C7 | H9 | 152.5° | 114.1° |
| C6 | N1 | C7 | H8 | 32.7° | 6.3° |
| C6 | N1 | C12 | H16 | 155.3° | 6.2° |
| C6 | N1 | C12 | H17 | 35.2° | 114.1° |
| N1 | C6 | N | H7 | 5.6° | 5.3° |
| N1 | C7 | C8 | H9 | 120.1° | 119.8° |
| N1 | C7 | C8 | H8 | 120.1° | 119.8° |
| N1 | C7 | C8 | C9 | 52.9° | 54.6° |
| C7 | N1 | C12 | C10 | 65.0° | 53.5° |
| N1 | C7 | H9 | H8 | 119.7° | 120.3° |
| N1 | C7 | C8 | H10 | 173.1° | 174.6° |
| N1 | C7 | C8 | H11 | 67.4° | 65.3° |
| C7 | N1 | C12 | H16 | 55.0° | 173.4° |
| C7 | N1 | C12 | H17 | 175.1° | 66.2° |
| C7 | C8 | C9 | H10 | 120.2° | 120.0° |
| C7 | C8 | C9 | H11 | 120.2° | 120.0° |
| C7 | C8 | C9 | C10 | 52.1° | 61.3° |
| C8 | C7 | N1 | C12 | 60.6° | 53.6° |
| C8 | C7 | H9 | H8 | 119.7° | 120.4° |
| C7 | C8 | H10 | H11 | 119.4° | 120.1° |
| C7 | C8 | C9 | H12 | 68.4° | 58.6° |
| C7 | C8 | C9 | H13 | 172.5° | 178.6° |
| C8 | C9 | C10 | H12 | 120.4° | 120.0° |
| C8 | C9 | C10 | H13 | 120.4° | 120.1° |
| C8 | C9 | C10 | C11 | 174.0° | 178.7° |
| C8 | C9 | C10 | C12 | 54.9° | 61.3° |
| C9 | C8 | C7 | H9 | 67.3° | 65.2° |
| C9 | C8 | C7 | H8 | 173.0° | 174.4° |
| C9 | C8 | H10 | H11 | 119.4° | 120.0° |
| C8 | C9 | C10 | H | 64.4° | 58.6° |
| C8 | C9 | H12 | H13 | 118.7° | 120.0° |
| C9 | C10 | C11 | C12 | 118.2° | 119.9° |
| C9 | C10 | C11 | H | 121.5° | 120.1° |
| C9 | C10 | C11 | N2 | 105.5° | 179.9° |
| C9 | C10 | C11 | O1 | 72.9° | 0.0° |
| C9 | C10 | C12 | H | 119.3° | 120.0° |
| C9 | C10 | C12 | N1 | 60.2° | 54.6° |
| C10 | C9 | C8 | H10 | 172.3° | 178.7° |
| C10 | C9 | C8 | H11 | 68.2° | 58.7° |
| C10 | C9 | H12 | H13 | 118.7° | 120.0° |
| C9 | C10 | C12 | H16 | 59.8° | 174.4° |
| C9 | C10 | C12 | H17 | 179.9° | 65.1° |
| C10 | C11 | N2 | O1 | 178.4° | 179.9° |
| C11 | C10 | C12 | H | 120.4° | 120.0° |
| C11 | C10 | C12 | N1 | 179.5° | 174.6° |
| C10 | C11 | N2 | H15 | 178.4° | 0.1° |
| C10 | C11 | N2 | H14 | 1.6° | 180.0° |
| C11 | C10 | C9 | H12 | 53.5° | 61.3° |
| C11 | C10 | C9 | H13 | 65.6° | 58.6° |
| C11 | C10 | C12 | H16 | 60.5° | 65.6° |
| C11 | C10 | C12 | H17 | 59.6° | 54.8° |
| N2 | C11 | C10 | C12 | 136.2° | 60.0° |
| N2 | C11 | C10 | H | 15.9° | 60.0° |
| C11 | N2 | H15 | H14 | 180.0° | 179.9° |
| O1 | C11 | C10 | C12 | 45.4° | 119.9° |
| O1 | C11 | C10 | H | 165.6° | 120.1° |
| O1 | C11 | N2 | H15 | 0.0° | 180.0° |
| O1 | C11 | N2 | H14 | 180.0° | 0.1° |
| C10 | C12 | N1 | H16 | 120.0° | 119.9° |
| C10 | C12 | N1 | H17 | 119.9° | 119.8° |
| C12 | C10 | C9 | H12 | 65.5° | 58.7° |
| C12 | C10 | C9 | H13 | 175.4° | 178.6° |
| C10 | C12 | H16 | H17 | 120.1° | 120.4° |
| C12 | N1 | C7 | H9 | 59.5° | 66.3° |
| C12 | N1 | C7 | H8 | 179.3° | 173.4° |
| N1 | C12 | C10 | H | 59.1° | 65.4° |
| N1 | C12 | H16 | H17 | 120.1° | 120.3° |
| C5 | C13 | C1 | H18 | 180.0° | 179.9° |
| C13 | C5 | C4 | H6 | 177.8° | 179.9° |
| C13 | C5 | N | H7 | 118.2° | 33.2° |
| C13 | C1 | C2 | H4 | 178.4° | 179.7° |
| C13 | C1 | C | H2 | 89.9° | 90.7° |
| C13 | C1 | C | H3 | 30.1° | 29.2° |
| C13 | C1 | C | H1 | 150.1° | 149.2° |
| H6 | C4 | C3 | H5 | 1.1° | 0.2° |
| H9 | C7 | C8 | H10 | 52.9° | 54.8° |
| H9 | C7 | C8 | H11 | 172.5° | 174.9° |
| H8 | C7 | C8 | H10 | 66.8° | 65.7° |
| H8 | C7 | C8 | H11 | 52.7° | 54.5° |
| H10 | C8 | C9 | H12 | 51.8° | 61.3° |
| H10 | C8 | C9 | H13 | 67.3° | 58.6° |
| H11 | C8 | C9 | H12 | 171.4° | 178.6° |
| H11 | C8 | C9 | H13 | 52.3° | 61.4° |
| H | C10 | C9 | H12 | 175.1° | 178.6° |
| H | C10 | C9 | H13 | 56.0° | 61.4° |
| H | C10 | C12 | H16 | 179.1° | 54.4° |
| H | C10 | C12 | H17 | 60.8° | 174.9° |
| H5 | C3 | C2 | H4 | 0.8° | 0.0° |
| H2 | C | H3 | H1 | 120.0° | 120.0° |
