A1BQJ
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 | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | N | sing | 1.47Å | 1.47Å | |
| N | C9 | sing | 1.47Å | 1.47Å | |
| C9 | C10 | sing | 1.54Å | 1.52Å | |
| C11 | C10 | sing | 1.51Å | 1.52Å | |
| N1 | C11 | sing | 1.35Å | 1.32Å | |
| O1 | C11 | doub | 1.21Å | 1.23Å | |
| C10 | C12 | sing | 1.55Å | 1.54Å | |
| C12 | C13 | sing | 1.51Å | 1.50Å | |
| N | C13 | sing | 1.34Å | 1.35Å | |
| C13 | O2 | doub | 1.21Å | 1.23Å | |
| N1 | H15 | sing | 0.97Å | 1.00Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H3 | 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 | 118.1° | 117.0° |
| O | C | H2 | 109.5° | 109.5° |
| O | C | H1 | 109.4° | 109.4° |
| O | C | H3 | 109.5° | 109.5° |
| O | C1 | C2 | 124.7° | 120.1° |
| O | C1 | C6 | 114.3° | 120.1° |
| C1 | C2 | C3 | 119.6° | 120.0° |
| C2 | C1 | C6 | 121.1° | 119.8° |
| C1 | C2 | H4 | 120.2° | 120.1° |
| C2 | C3 | C4 | 120.1° | 120.0° |
| C2 | C3 | H5 | 120.0° | 120.0° |
| C3 | C2 | H4 | 120.2° | 120.0° |
| C3 | C4 | C5 | 120.1° | 120.1° |
| C3 | C4 | H6 | 120.0° | 119.9° |
| C4 | C3 | H5 | 119.9° | 119.9° |
| C4 | C5 | C6 | 120.7° | 120.1° |
| C5 | C4 | H6 | 120.0° | 119.9° |
| C4 | C5 | H7 | 119.6° | 120.0° |
| C5 | C6 | C1 | 118.3° | 120.0° |
| C5 | C6 | C7 | 122.2° | 120.0° |
| C6 | C5 | H7 | 119.6° | 119.9° |
| C1 | C6 | C7 | 119.4° | 120.0° |
| C6 | C7 | C8 | 117.2° | 109.5° |
| C6 | C7 | H8 | 107.5° | 109.5° |
| C6 | C7 | H9 | 107.5° | 109.5° |
| C7 | C8 | N | 109.9° | 109.5° |
| C8 | C7 | H8 | 107.5° | 109.5° |
| C8 | C7 | H9 | 107.5° | 109.4° |
| C7 | C8 | H11 | 109.4° | 109.5° |
| C7 | C8 | H10 | 109.4° | 109.4° |
| C8 | N | C9 | 123.2° | 124.3° |
| C8 | N | C13 | 123.8° | 124.4° |
| N | C8 | H11 | 109.3° | 109.5° |
| N | C8 | H10 | 109.3° | 109.5° |
| N | C9 | C10 | 101.0° | 105.4° |
| C9 | N | C13 | 113.0° | 111.3° |
| N | C9 | H13 | 111.5° | 110.3° |
| N | C9 | H12 | 111.5° | 110.3° |
| C9 | C10 | C11 | 113.1° | 111.0° |
| C9 | C10 | C12 | 102.5° | 101.8° |
| C9 | C10 | H | 108.1° | 111.0° |
| C10 | C9 | H13 | 111.6° | 110.2° |
| C10 | C9 | H12 | 111.5° | 110.2° |
| C10 | C11 | N1 | 116.5° | 120.1° |
| C10 | C11 | O1 | 121.0° | 119.9° |
| C11 | C10 | C12 | 116.8° | 110.9° |
| C11 | C10 | H | 108.1° | 110.9° |
| N1 | C11 | O1 | 122.3° | 120.0° |
| C11 | N1 | H15 | 120.0° | 120.0° |
| C11 | N1 | H14 | 120.0° | 120.0° |
| C10 | C12 | C13 | 102.5° | 104.2° |
| C12 | C10 | H | 107.8° | 110.9° |
| C10 | C12 | H16 | 111.2° | 110.5° |
| C10 | C12 | H17 | 111.2° | 110.4° |
| C12 | C13 | N | 107.8° | 110.1° |
| C12 | C13 | O2 | 127.3° | 124.9° |
| C13 | C12 | H16 | 111.2° | 110.5° |
| C13 | C12 | H17 | 111.2° | 110.5° |
| N | C13 | O2 | 124.8° | 125.0° |
| H15 | N1 | H14 | 120.0° | 120.0° |
| H8 | C7 | H9 | 109.5° | 109.5° |
| H11 | C8 | H10 | 109.5° | 109.5° |
| H16 | C12 | H17 | 109.4° | 110.6° |
| H13 | C9 | H12 | 109.5° | 110.2° |
| H2 | C | H1 | 109.5° | 109.5° |
| H2 | C | H3 | 109.5° | 109.4° |
| H1 | C | H3 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 2.7° | 0.1° |
| C | O | C1 | C6 | 175.6° | 179.7° |
| O | C | H2 | H1 | 120.0° | 120.0° |
| O | C | H2 | H3 | 120.0° | 120.0° |
| O | C | H1 | H3 | 120.0° | 120.0° |
| O | C1 | C2 | C6 | 178.2° | 179.6° |
| O | C1 | C2 | C3 | 178.8° | 180.0° |
| O | C1 | C6 | C5 | 178.1° | 179.7° |
| O | C1 | C6 | C7 | 5.6° | 0.4° |
| C1 | O | C | H2 | 180.0° | 60.0° |
| C1 | O | C | H1 | 60.0° | 179.9° |
| C1 | O | C | H3 | 60.0° | 60.0° |
| O | C1 | C2 | H4 | 1.2° | 0.3° |
| C1 | C2 | C3 | H4 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 2.3° | 0.6° |
| C2 | C1 | C6 | C5 | 3.5° | 0.1° |
| C2 | C1 | C6 | C7 | 172.8° | 180.0° |
| C1 | C2 | C3 | H5 | 177.7° | 180.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.4° |
| C2 | C3 | C4 | C5 | 2.1° | 0.6° |
| C3 | C2 | C1 | C6 | 0.5° | 0.3° |
| C2 | C3 | C4 | H6 | 177.9° | 179.7° |
| C3 | C4 | C5 | H6 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.9° | 0.3° |
| C3 | C4 | C5 | H7 | 179.1° | 179.7° |
| C4 | C3 | C2 | H4 | 177.7° | 179.7° |
| C4 | C5 | C6 | H7 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 3.7° | 0.0° |
| C4 | C5 | C6 | C7 | 172.5° | 180.0° |
| C5 | C4 | C3 | H5 | 177.9° | 180.0° |
| C5 | C6 | C1 | C7 | 176.3° | 179.9° |
| C5 | C6 | C7 | C8 | 21.0° | 95.0° |
| C6 | C5 | C4 | H6 | 179.1° | 180.0° |
| C5 | C6 | C7 | H8 | 100.0° | 25.0° |
| C5 | C6 | C7 | H9 | 142.2° | 145.0° |
| C1 | C6 | C7 | C8 | 162.8° | 85.0° |
| C1 | C6 | C5 | H7 | 176.3° | 180.0° |
| C1 | C6 | C7 | H8 | 76.1° | 155.0° |
| C1 | C6 | C7 | H9 | 41.7° | 34.9° |
| C6 | C1 | C2 | H4 | 179.4° | 180.0° |
| C6 | C7 | C8 | H8 | 121.1° | 120.0° |
| C6 | C7 | C8 | H9 | 121.1° | 120.0° |
| C6 | C7 | C8 | N | 158.4° | 180.0° |
| C7 | C6 | C5 | H7 | 7.5° | 0.1° |
| C6 | C7 | H8 | H9 | 116.5° | 120.0° |
| C6 | C7 | C8 | H11 | 38.3° | 60.0° |
| C6 | C7 | C8 | H10 | 81.5° | 60.0° |
| C7 | C8 | N | H11 | 120.1° | 120.0° |
| C7 | C8 | N | H10 | 120.1° | 119.9° |
| C7 | C8 | N | C9 | 80.4° | 90.1° |
| C7 | C8 | N | C13 | 99.6° | 90.0° |
| C8 | C7 | H8 | H9 | 116.5° | 119.9° |
| C7 | C8 | H11 | H10 | 119.8° | 119.9° |
| C8 | N | C9 | C13 | 180.0° | 179.9° |
| C8 | N | C9 | C10 | 155.0° | 163.0° |
| C8 | N | C13 | C12 | 176.4° | 179.6° |
| C8 | N | C13 | O2 | 7.2° | 0.3° |
| N | C8 | C7 | H8 | 80.5° | 59.9° |
| N | C8 | C7 | H9 | 37.3° | 60.0° |
| N | C8 | H11 | H10 | 119.8° | 120.1° |
| C8 | N | C9 | H13 | 36.4° | 78.0° |
| C8 | N | C9 | H12 | 86.3° | 44.0° |
| N | C9 | C10 | H13 | 118.6° | 119.0° |
| N | C9 | C10 | H12 | 118.6° | 119.0° |
| N | C9 | C10 | C11 | 161.3° | 143.5° |
| N | C9 | C10 | C12 | 34.7° | 25.4° |
| C9 | N | C13 | C12 | 3.7° | 0.5° |
| C9 | N | C13 | O2 | 172.8° | 179.6° |
| C9 | N | C8 | H11 | 39.6° | 29.9° |
| C9 | N | C8 | H10 | 159.5° | 150.0° |
| N | C9 | C10 | H | 79.0° | 92.7° |
| N | C9 | H13 | H12 | 123.9° | 122.1° |
| C9 | C10 | C11 | C12 | 118.6° | 112.4° |
| C9 | C10 | C11 | H | 119.7° | 123.9° |
| C9 | C10 | C11 | N1 | 59.4° | 173.9° |
| C9 | C10 | C11 | O1 | 116.7° | 6.2° |
| C9 | C10 | C12 | H | 113.9° | 118.2° |
| C9 | C10 | C12 | C13 | 33.3° | 24.8° |
| C10 | C9 | N | C13 | 25.0° | 17.1° |
| C9 | C10 | C12 | H16 | 152.2° | 143.5° |
| C9 | C10 | C12 | H17 | 85.6° | 93.8° |
| C10 | C9 | H13 | H12 | 124.0° | 121.9° |
| C10 | C11 | N1 | O1 | 176.0° | 179.9° |
| C11 | C10 | C12 | H | 121.9° | 123.7° |
| C11 | C10 | C12 | C13 | 157.5° | 143.0° |
| C10 | C11 | N1 | H15 | 176.0° | 0.0° |
| C10 | C11 | N1 | H14 | 4.0° | 179.7° |
| C11 | C10 | C12 | H16 | 83.6° | 98.3° |
| C11 | C10 | C12 | H17 | 38.7° | 24.3° |
| C11 | C10 | C9 | H13 | 80.1° | 24.5° |
| C11 | C10 | C9 | H12 | 42.7° | 97.4° |
| N1 | C11 | C10 | C12 | 59.2° | 61.5° |
| C11 | N1 | H15 | H14 | 180.0° | 179.7° |
| N1 | C11 | C10 | H | 179.1° | 62.2° |
| O1 | C11 | C10 | C12 | 124.7° | 118.6° |
| O1 | C11 | N1 | H15 | 0.0° | 180.0° |
| O1 | C11 | N1 | H14 | 180.0° | 0.2° |
| O1 | C11 | C10 | H | 3.0° | 117.7° |
| C10 | C12 | C13 | H16 | 118.9° | 118.7° |
| C10 | C12 | C13 | H17 | 118.9° | 118.6° |
| C10 | C12 | C13 | N | 19.1° | 16.2° |
| C10 | C12 | C13 | O2 | 164.6° | 163.7° |
| C10 | C12 | H16 | H17 | 123.3° | 122.6° |
| C12 | C10 | C9 | H13 | 153.3° | 93.6° |
| C12 | C10 | C9 | H12 | 83.9° | 144.5° |
| C12 | C13 | N | O2 | 176.4° | 179.9° |
| C13 | C12 | C10 | H | 80.6° | 93.4° |
| C13 | C12 | H16 | H17 | 123.2° | 122.6° |
| C13 | N | C8 | H11 | 140.3° | 150.0° |
| C13 | N | C8 | H10 | 20.5° | 29.9° |
| N | C13 | C12 | H16 | 138.0° | 134.9° |
| N | C13 | C12 | H17 | 99.8° | 102.4° |
| C13 | N | C9 | H13 | 143.6° | 101.9° |
| C13 | N | C9 | H12 | 93.6° | 136.0° |
| O2 | C13 | C12 | H16 | 45.7° | 45.0° |
| O2 | C13 | C12 | H17 | 76.5° | 77.7° |
| H6 | C4 | C5 | H7 | 0.9° | 0.0° |
| H6 | C4 | C3 | H5 | 2.1° | 0.3° |
| H8 | C7 | C8 | H11 | 159.4° | 180.0° |
| H8 | C7 | C8 | H10 | 39.6° | 60.0° |
| H9 | C7 | C8 | H11 | 82.8° | 60.0° |
| H9 | C7 | C8 | H10 | 157.3° | 180.0° |
| H | C10 | C12 | H16 | 38.3° | 25.3° |
| H | C10 | C12 | H17 | 160.5° | 148.0° |
| H | C10 | C9 | H13 | 39.6° | 148.3° |
| H | C10 | C9 | H12 | 162.4° | 26.4° |
| H2 | C | H1 | H3 | 120.0° | 120.0° |
| H5 | C3 | C2 | H4 | 2.3° | 0.3° |
