A1B49
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 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | N | sing | 1.47Å | 1.47Å | |
| N | C7 | sing | 1.46Å | 1.47Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| C9 | C8 | sing | 1.51Å | 1.52Å | |
| N1 | C9 | sing | 1.35Å | 1.32Å | |
| O1 | C9 | doub | 1.21Å | 1.23Å | |
| C8 | C10 | sing | 1.53Å | 1.54Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.50Å | 1.51Å | |
| N | C12 | sing | 1.33Å | 1.35Å | |
| C12 | O2 | doub | 1.21Å | 1.22Å | |
| C13 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| N1 | H11 | sing | 0.97Å | 1.00Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.08Å | 1.08Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| 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 | O | C1 | 118.0° | 117.0° |
| O | C | H2 | 109.5° | 109.5° |
| O | C | H3 | 109.5° | 109.4° |
| O | C | H1 | 109.5° | 109.5° |
| O | C1 | C2 | 128.7° | 120.1° |
| O | C1 | C13 | 110.4° | 120.1° |
| C1 | C2 | C3 | 119.0° | 119.9° |
| C2 | C1 | C13 | 120.9° | 119.9° |
| C1 | C2 | H4 | 120.5° | 120.0° |
| C2 | C3 | C4 | 120.4° | 120.1° |
| C2 | C3 | H5 | 119.8° | 119.9° |
| C3 | C2 | H4 | 120.5° | 120.1° |
| C3 | C4 | C5 | 120.8° | 120.1° |
| C3 | C4 | H6 | 119.6° | 120.0° |
| C4 | C3 | H5 | 119.8° | 120.0° |
| C4 | C5 | C6 | 120.8° | 120.0° |
| C4 | C5 | C13 | 118.8° | 120.0° |
| C5 | C4 | H6 | 119.6° | 119.9° |
| C5 | C6 | N | 113.8° | 109.4° |
| C6 | C5 | C13 | 120.4° | 120.0° |
| C5 | C6 | H7 | 108.4° | 109.5° |
| C5 | C6 | H8 | 108.4° | 109.5° |
| C6 | N | C7 | 112.9° | 117.9° |
| C6 | N | C12 | 119.7° | 118.0° |
| N | C6 | H7 | 108.4° | 109.5° |
| N | C6 | H8 | 108.4° | 109.4° |
| N | C7 | C8 | 112.2° | 110.5° |
| C7 | N | C12 | 127.2° | 124.1° |
| N | C7 | H10 | 108.8° | 109.3° |
| N | C7 | H9 | 108.8° | 109.2° |
| C7 | C8 | C9 | 109.7° | 109.6° |
| C7 | C8 | C10 | 107.8° | 108.6° |
| C8 | C7 | H10 | 108.8° | 109.3° |
| C8 | C7 | H9 | 108.8° | 109.2° |
| C7 | C8 | H | 109.4° | 109.6° |
| C8 | C9 | N1 | 116.5° | 120.0° |
| C8 | C9 | O1 | 121.1° | 120.0° |
| C9 | C8 | C10 | 110.7° | 109.6° |
| C9 | C8 | H | 109.6° | 109.8° |
| N1 | C9 | O1 | 122.5° | 120.0° |
| C9 | N1 | H11 | 120.0° | 120.0° |
| C9 | N1 | H12 | 120.0° | 120.0° |
| C8 | C10 | C11 | 112.2° | 108.5° |
| C10 | C8 | H | 109.4° | 109.6° |
| C8 | C10 | H14 | 108.8° | 109.7° |
| C8 | C10 | H13 | 108.8° | 109.7° |
| C10 | C11 | C12 | 114.5° | 109.8° |
| C11 | C10 | H14 | 108.8° | 109.6° |
| C11 | C10 | H13 | 108.8° | 109.7° |
| C10 | C11 | H16 | 108.2° | 109.4° |
| C10 | C11 | H15 | 108.2° | 109.4° |
| C11 | C12 | N | 118.2° | 123.5° |
| C11 | C12 | O2 | 120.1° | 118.2° |
| C12 | C11 | H16 | 108.2° | 109.4° |
| C12 | C11 | H15 | 108.2° | 109.4° |
| N | C12 | O2 | 121.7° | 118.3° |
| C5 | C13 | C1 | 120.1° | 120.0° |
| C5 | C13 | H17 | 119.9° | 120.0° |
| C1 | C13 | H17 | 119.9° | 120.0° |
| H11 | N1 | H12 | 120.0° | 120.0° |
| H7 | C6 | H8 | 109.5° | 109.5° |
| H10 | C7 | H9 | 109.5° | 109.3° |
| H14 | C10 | H13 | 109.5° | 109.7° |
| H16 | C11 | H15 | 109.4° | 109.4° |
| H2 | C | H3 | 109.4° | 109.4° |
| H2 | C | H1 | 109.5° | 109.4° |
| 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 | 1.9° | 0.0° |
| C | O | C1 | C13 | 176.6° | 179.3° |
| O | C | H2 | H3 | 120.0° | 119.9° |
| O | C | H2 | H1 | 120.0° | 120.1° |
| O | C | H3 | H1 | 120.0° | 120.1° |
| O | C1 | C2 | C13 | 178.3° | 179.2° |
| O | C1 | C2 | C3 | 177.2° | 180.0° |
| O | C1 | C13 | C5 | 176.9° | 179.7° |
| O | C1 | C13 | H17 | 3.2° | 0.3° |
| O | C1 | C2 | H4 | 2.8° | 0.5° |
| C1 | O | C | H2 | 180.0° | 180.0° |
| C1 | O | C | H3 | 60.0° | 60.1° |
| C1 | O | C | H1 | 60.0° | 60.0° |
| C1 | C2 | C3 | H4 | 180.0° | 179.5° |
| C1 | C2 | C3 | C4 | 0.0° | 0.5° |
| C2 | C1 | C13 | C5 | 1.7° | 0.5° |
| C2 | C1 | C13 | H17 | 178.3° | 179.5° |
| C1 | C2 | C3 | H5 | 180.0° | 179.5° |
| C2 | C3 | C4 | H5 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.5° | 0.1° |
| C3 | C2 | C1 | C13 | 1.1° | 0.7° |
| C2 | C3 | C4 | H6 | 179.5° | 179.7° |
| C3 | C4 | C5 | H6 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 178.1° | 179.8° |
| C3 | C4 | C5 | C13 | 0.1° | 0.3° |
| C4 | C3 | C2 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | C13 | 178.2° | 179.9° |
| C4 | C5 | C6 | N | 168.6° | 90.0° |
| C4 | C5 | C13 | C1 | 1.2° | 0.0° |
| C4 | C5 | C6 | H7 | 70.7° | 150.0° |
| C4 | C5 | C6 | H8 | 48.0° | 29.9° |
| C4 | C5 | C13 | H17 | 178.8° | 180.0° |
| C5 | C4 | C3 | H5 | 179.5° | 179.9° |
| C5 | C6 | N | H7 | 120.6° | 120.0° |
| C5 | C6 | N | H8 | 120.6° | 120.0° |
| C5 | C6 | N | C7 | 101.8° | 90.0° |
| C5 | C6 | N | C12 | 83.0° | 90.0° |
| C6 | C5 | C13 | C1 | 177.0° | 180.0° |
| C6 | C5 | C4 | H6 | 1.9° | 0.1° |
| C5 | C6 | H7 | H8 | 118.0° | 120.0° |
| C6 | C5 | C13 | H17 | 3.0° | 0.0° |
| C6 | N | C7 | C12 | 174.8° | 180.0° |
| C6 | N | C7 | C8 | 163.2° | 160.9° |
| C6 | N | C12 | C11 | 178.6° | 177.8° |
| C6 | N | C12 | O2 | 1.3° | 2.2° |
| N | C6 | C5 | C13 | 13.2° | 90.0° |
| N | C6 | H7 | H8 | 118.0° | 120.0° |
| C6 | N | C7 | H10 | 42.8° | 78.8° |
| C6 | N | C7 | H9 | 76.4° | 40.8° |
| N | C7 | C8 | H10 | 120.4° | 120.3° |
| N | C7 | C8 | H9 | 120.4° | 120.1° |
| N | C7 | C8 | C9 | 168.4° | 170.5° |
| N | C7 | C8 | C10 | 47.7° | 50.7° |
| C7 | N | C12 | C11 | 4.1° | 2.3° |
| C7 | N | C12 | O2 | 175.8° | 177.8° |
| C7 | N | C6 | H7 | 18.9° | 30.0° |
| C7 | N | C6 | H8 | 137.6° | 150.0° |
| N | C7 | H10 | H9 | 118.7° | 119.5° |
| N | C7 | C8 | H | 71.2° | 69.0° |
| C7 | C8 | C9 | C10 | 118.9° | 119.2° |
| C7 | C8 | C9 | H | 120.3° | 120.4° |
| C7 | C8 | C9 | N1 | 126.3° | 180.0° |
| C7 | C8 | C9 | O1 | 54.3° | 0.0° |
| C7 | C8 | C10 | H | 119.0° | 119.7° |
| C7 | C8 | C10 | C11 | 59.7° | 67.5° |
| C8 | C7 | N | C12 | 22.1° | 19.1° |
| C8 | C7 | H10 | H9 | 118.7° | 119.5° |
| C7 | C8 | C10 | H14 | 179.9° | 172.8° |
| C7 | C8 | C10 | H13 | 60.7° | 52.2° |
| C8 | C9 | N1 | O1 | 179.4° | 180.0° |
| C9 | C8 | C10 | H | 121.0° | 120.6° |
| C9 | C8 | C10 | C11 | 179.7° | 172.7° |
| C8 | C9 | N1 | H11 | 179.4° | 0.0° |
| C8 | C9 | N1 | H12 | 0.6° | 179.7° |
| C9 | C8 | C7 | H10 | 71.2° | 50.2° |
| C9 | C8 | C7 | H9 | 48.0° | 69.4° |
| C9 | C8 | C10 | H14 | 59.9° | 53.0° |
| C9 | C8 | C10 | H13 | 59.4° | 67.5° |
| N1 | C9 | C8 | C10 | 114.8° | 60.8° |
| C9 | N1 | H11 | H12 | 180.0° | 179.7° |
| N1 | C9 | C8 | H | 6.0° | 59.6° |
| O1 | C9 | C8 | C10 | 64.6° | 119.2° |
| O1 | C9 | N1 | H11 | 0.0° | 179.9° |
| O1 | C9 | N1 | H12 | 180.0° | 0.3° |
| O1 | C9 | C8 | H | 174.6° | 120.4° |
| C8 | C10 | C11 | H14 | 120.4° | 119.7° |
| C8 | C10 | C11 | H13 | 120.4° | 119.8° |
| C8 | C10 | C11 | C12 | 43.4° | 48.9° |
| C10 | C8 | C7 | H10 | 168.1° | 69.6° |
| C10 | C8 | C7 | H9 | 72.7° | 170.9° |
| C8 | C10 | H14 | H13 | 118.8° | 120.5° |
| C8 | C10 | C11 | H16 | 77.3° | 71.2° |
| C8 | C10 | C11 | H15 | 164.2° | 169.0° |
| C10 | C11 | C12 | H16 | 120.7° | 120.1° |
| C10 | C11 | C12 | H15 | 120.8° | 120.1° |
| C10 | C11 | C12 | N | 14.5° | 17.6° |
| C10 | C11 | C12 | O2 | 165.4° | 162.5° |
| C11 | C10 | C8 | H | 59.3° | 52.2° |
| C11 | C10 | H14 | H13 | 118.8° | 120.5° |
| C10 | C11 | H16 | H15 | 117.7° | 119.8° |
| C11 | C12 | N | O2 | 179.9° | 179.9° |
| C12 | C11 | C10 | H14 | 163.8° | 168.7° |
| C12 | C11 | C10 | H13 | 77.0° | 70.9° |
| C12 | C11 | H16 | H15 | 117.7° | 119.8° |
| C12 | N | C6 | H7 | 156.3° | 150.0° |
| C12 | N | C6 | H8 | 37.6° | 30.0° |
| C12 | N | C7 | H10 | 142.5° | 101.2° |
| C12 | N | C7 | H9 | 98.4° | 139.3° |
| N | C12 | C11 | H16 | 106.3° | 102.5° |
| N | C12 | C11 | H15 | 135.3° | 137.7° |
| O2 | C12 | C11 | H16 | 73.8° | 77.4° |
| O2 | C12 | C11 | H15 | 44.6° | 42.3° |
| C5 | C13 | C1 | H17 | 180.0° | 180.0° |
| C13 | C5 | C4 | H6 | 179.9° | 180.0° |
| C13 | C5 | C6 | H7 | 107.4° | 30.0° |
| C13 | C5 | C6 | H8 | 133.8° | 150.0° |
| C13 | C1 | C2 | H4 | 178.9° | 179.7° |
| H6 | C4 | C3 | H5 | 0.4° | 0.3° |
| H10 | C7 | C8 | H | 49.2° | 170.7° |
| H9 | C7 | C8 | H | 168.4° | 51.2° |
| H | C8 | C10 | H14 | 61.1° | 67.5° |
| H | C8 | C10 | H13 | 179.7° | 172.0° |
| H14 | C10 | C11 | H16 | 43.1° | 48.6° |
| H14 | C10 | C11 | H15 | 75.4° | 71.2° |
| H13 | C10 | C11 | H16 | 162.3° | 169.0° |
| H13 | C10 | C11 | H15 | 43.8° | 49.2° |
| H5 | C3 | C2 | H4 | 0.0° | 0.0° |
| H2 | C | H3 | H1 | 120.0° | 120.0° |
