A1BQQ
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 | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| O1 | C8 | doub | 1.21Å | 1.22Å | |
| C8 | N | sing | 1.35Å | 1.34Å | |
| N | C9 | sing | 1.47Å | 1.47Å | |
| C9 | C10 | sing | 1.54Å | 1.51Å | |
| C10 | C11 | sing | 1.55Å | 1.54Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| N1 | C13 | sing | 1.35Å | 1.32Å | |
| C13 | O2 | doub | 1.21Å | 1.24Å | |
| C14 | C11 | sing | 1.55Å | 1.54Å | |
| N | C14 | sing | 1.47Å | 1.46Å | |
| N1 | H17 | sing | 0.97Å | 1.00Å | |
| N1 | H16 | 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 | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | 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 | 118.4° | 116.9° |
| O | C | H2 | 109.5° | 109.4° |
| O | C | H1 | 109.5° | 109.5° |
| O | C | H3 | 109.5° | 109.5° |
| O | C1 | C2 | 124.6° | 120.1° |
| O | C1 | C6 | 114.9° | 120.0° |
| C1 | C2 | C3 | 119.8° | 119.9° |
| C2 | C1 | C6 | 120.4° | 119.9° |
| C1 | C2 | H4 | 120.1° | 120.0° |
| C2 | C3 | C4 | 120.4° | 120.1° |
| C2 | C3 | H5 | 119.8° | 119.9° |
| C3 | C2 | H4 | 120.1° | 120.1° |
| C3 | C4 | C5 | 120.0° | 120.1° |
| C3 | C4 | H6 | 120.0° | 120.0° |
| C4 | C3 | H5 | 119.8° | 120.0° |
| C4 | C5 | C6 | 120.8° | 120.1° |
| C5 | C4 | H6 | 120.0° | 119.9° |
| C4 | C5 | H7 | 119.6° | 120.0° |
| C5 | C6 | C1 | 118.6° | 120.0° |
| C5 | C6 | C7 | 121.0° | 120.0° |
| C6 | C5 | H7 | 119.6° | 119.9° |
| C1 | C6 | C7 | 120.1° | 120.0° |
| C6 | C7 | C8 | 111.8° | 109.5° |
| C6 | C7 | H8 | 108.9° | 109.5° |
| C6 | C7 | H9 | 108.9° | 109.5° |
| C7 | C8 | O1 | 122.7° | 120.0° |
| C7 | C8 | N | 114.9° | 120.0° |
| C8 | C7 | H8 | 108.9° | 109.5° |
| C8 | C7 | H9 | 108.9° | 109.5° |
| O1 | C8 | N | 122.3° | 120.0° |
| C8 | N | C9 | 126.5° | 125.7° |
| C8 | N | C14 | 120.7° | 125.6° |
| N | C9 | C10 | 103.4° | 107.3° |
| C9 | N | C14 | 112.7° | 108.7° |
| N | C9 | H10 | 111.0° | 109.9° |
| N | C9 | H11 | 110.9° | 110.0° |
| C9 | C10 | C11 | 105.5° | 102.9° |
| C9 | C10 | H12 | 110.4° | 110.7° |
| C9 | C10 | H13 | 110.4° | 110.9° |
| C10 | C9 | H10 | 110.9° | 109.9° |
| C10 | C9 | H11 | 111.0° | 109.9° |
| C10 | C11 | C12 | 104.9° | 111.0° |
| C10 | C11 | C14 | 104.5° | 101.6° |
| C11 | C10 | H12 | 110.4° | 110.7° |
| C11 | C10 | H13 | 110.5° | 110.7° |
| C10 | C11 | H | 111.4° | 110.9° |
| C11 | C12 | C13 | 114.1° | 109.5° |
| C12 | C11 | C14 | 112.7° | 111.0° |
| C11 | C12 | H14 | 108.3° | 109.5° |
| C11 | C12 | H15 | 108.3° | 109.4° |
| C12 | C11 | H | 111.6° | 110.9° |
| C12 | C13 | N1 | 116.2° | 120.0° |
| C12 | C13 | O2 | 120.7° | 120.0° |
| C13 | C12 | H14 | 108.3° | 109.5° |
| C13 | C12 | H15 | 108.3° | 109.5° |
| N1 | C13 | O2 | 123.1° | 120.0° |
| C13 | N1 | H17 | 120.0° | 120.0° |
| C13 | N1 | H16 | 120.0° | 120.0° |
| C11 | C14 | N | 104.9° | 104.8° |
| C14 | C11 | H | 111.4° | 111.0° |
| C11 | C14 | H18 | 110.6° | 110.4° |
| C11 | C14 | H19 | 110.6° | 110.4° |
| N | C14 | H18 | 110.6° | 110.3° |
| N | C14 | H19 | 110.6° | 110.4° |
| H17 | N1 | H16 | 120.0° | 120.0° |
| H8 | C7 | H9 | 109.4° | 109.5° |
| H12 | C10 | H13 | 109.5° | 110.7° |
| H14 | C12 | H15 | 109.5° | 109.5° |
| H10 | C9 | H11 | 109.5° | 109.8° |
| H18 | C14 | H19 | 109.5° | 110.3° |
| H2 | C | H1 | 109.5° | 109.5° |
| H2 | C | H3 | 109.5° | 109.5° |
| H1 | C | H3 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 15.1° | 0.0° |
| C | O | C1 | C6 | 168.7° | 179.7° |
| O | C | H2 | H1 | 120.0° | 119.9° |
| O | C | H2 | H3 | 120.0° | 120.0° |
| O | C | H1 | H3 | 120.0° | 120.0° |
| O | C1 | C2 | C6 | 176.0° | 179.8° |
| O | C1 | C2 | C3 | 175.2° | 180.0° |
| O | C1 | C6 | C5 | 174.3° | 179.7° |
| O | C1 | C6 | C7 | 11.0° | 0.3° |
| C1 | O | C | H2 | 180.0° | 180.0° |
| C1 | O | C | H1 | 60.0° | 60.1° |
| C1 | O | C | H3 | 60.0° | 60.0° |
| O | C1 | C2 | H4 | 4.7° | 0.2° |
| C1 | C2 | C3 | H4 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 0.9° | 0.5° |
| C2 | C1 | C6 | C5 | 2.1° | 0.0° |
| C2 | C1 | C6 | C7 | 172.7° | 180.0° |
| C1 | C2 | C3 | H5 | 179.1° | 180.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.4° |
| C2 | C3 | C4 | C5 | 1.3° | 0.6° |
| C3 | C2 | C1 | C6 | 0.8° | 0.2° |
| C2 | C3 | C4 | H6 | 178.7° | 179.7° |
| C3 | C4 | C5 | H6 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 0.1° | 0.3° |
| C3 | C4 | C5 | H7 | 180.0° | 179.7° |
| C4 | C3 | C2 | H4 | 179.1° | 179.6° |
| C4 | C5 | C6 | H7 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 1.7° | 0.0° |
| C4 | C5 | C6 | C7 | 173.0° | 180.0° |
| C5 | C4 | C3 | H5 | 178.8° | 180.0° |
| C5 | C6 | C1 | C7 | 174.7° | 180.0° |
| C5 | C6 | C7 | C8 | 102.7° | 95.0° |
| C6 | C5 | C4 | H6 | 179.9° | 180.0° |
| C5 | C6 | C7 | H8 | 17.7° | 25.0° |
| C5 | C6 | C7 | H9 | 137.0° | 145.0° |
| C1 | C6 | C7 | C8 | 82.8° | 85.0° |
| C1 | C6 | C5 | H7 | 178.3° | 180.0° |
| C1 | C6 | C7 | H8 | 156.9° | 155.0° |
| C1 | C6 | C7 | H9 | 37.6° | 35.0° |
| C6 | C1 | C2 | H4 | 179.2° | 179.9° |
| C6 | C7 | C8 | H8 | 120.4° | 120.0° |
| C6 | C7 | C8 | H9 | 120.4° | 120.0° |
| C6 | C7 | C8 | O1 | 14.2° | 0.0° |
| C6 | C7 | C8 | N | 168.7° | 180.0° |
| C7 | C6 | C5 | H7 | 7.0° | 0.0° |
| C6 | C7 | H8 | H9 | 118.9° | 120.0° |
| C7 | C8 | O1 | N | 176.9° | 180.0° |
| C7 | C8 | N | C9 | 5.5° | 0.0° |
| C7 | C8 | N | C14 | 176.9° | 180.0° |
| C8 | C7 | H8 | H9 | 118.9° | 120.0° |
| O1 | C8 | N | C9 | 171.6° | 180.0° |
| O1 | C8 | N | C14 | 5.9° | 0.1° |
| O1 | C8 | C7 | H8 | 106.2° | 119.9° |
| O1 | C8 | C7 | H9 | 134.6° | 120.0° |
| C8 | N | C9 | C14 | 177.8° | 180.0° |
| C8 | N | C9 | C10 | 163.3° | 179.0° |
| C8 | N | C14 | C11 | 179.0° | 155.9° |
| N | C8 | C7 | H8 | 71.0° | 60.0° |
| N | C8 | C7 | H9 | 48.3° | 60.0° |
| C8 | N | C9 | H10 | 77.7° | 61.6° |
| C8 | N | C9 | H11 | 44.2° | 59.5° |
| C8 | N | C14 | H18 | 59.7° | 37.1° |
| C8 | N | C14 | H19 | 61.7° | 85.2° |
| N | C9 | C10 | H10 | 119.0° | 119.4° |
| N | C9 | C10 | H11 | 119.0° | 119.6° |
| N | C9 | C10 | C11 | 28.9° | 22.2° |
| C9 | N | C14 | C11 | 1.1° | 24.1° |
| N | C9 | C10 | H12 | 148.3° | 96.1° |
| N | C9 | C10 | H13 | 90.4° | 140.6° |
| N | C9 | H10 | H11 | 122.8° | 121.2° |
| C9 | N | C14 | H18 | 118.2° | 143.0° |
| C9 | N | C14 | H19 | 120.4° | 94.8° |
| C9 | C10 | C11 | H12 | 119.4° | 118.3° |
| C9 | C10 | C11 | H13 | 119.4° | 118.6° |
| C9 | C10 | C11 | C12 | 147.5° | 153.6° |
| C9 | C10 | C11 | C14 | 28.7° | 35.5° |
| C10 | C9 | N | C14 | 19.0° | 1.1° |
| C9 | C10 | H12 | H13 | 121.8° | 123.4° |
| C9 | C10 | C11 | H | 91.6° | 82.6° |
| C10 | C9 | H10 | H11 | 122.8° | 121.0° |
| C10 | C11 | C12 | C14 | 113.1° | 112.2° |
| C10 | C11 | C12 | H | 120.8° | 123.8° |
| C10 | C11 | C12 | C13 | 168.9° | 66.4° |
| C10 | C11 | C14 | H | 120.4° | 118.0° |
| C10 | C11 | C14 | N | 17.0° | 37.0° |
| C11 | C10 | H12 | H13 | 121.8° | 123.1° |
| C10 | C11 | C12 | H14 | 70.4° | 173.6° |
| C10 | C11 | C12 | H15 | 48.2° | 53.6° |
| C11 | C10 | C9 | H10 | 90.1° | 141.6° |
| C11 | C10 | C9 | H11 | 148.0° | 97.5° |
| C10 | C11 | C14 | H18 | 136.3° | 155.8° |
| C10 | C11 | C14 | H19 | 102.3° | 82.0° |
| C11 | C12 | C13 | H14 | 120.7° | 120.0° |
| C11 | C12 | C13 | H15 | 120.7° | 120.0° |
| C11 | C12 | C13 | N1 | 129.3° | 180.0° |
| C11 | C12 | C13 | O2 | 51.0° | 0.0° |
| C12 | C11 | C14 | H | 126.3° | 123.9° |
| C12 | C11 | C14 | N | 130.3° | 155.1° |
| C12 | C11 | C10 | H12 | 93.2° | 35.2° |
| C12 | C11 | C10 | H13 | 28.1° | 87.9° |
| C11 | C12 | H14 | H15 | 117.8° | 120.0° |
| C12 | C11 | C14 | H18 | 110.4° | 86.1° |
| C12 | C11 | C14 | H19 | 11.0° | 36.1° |
| C12 | C13 | N1 | O2 | 179.7° | 180.0° |
| C13 | C12 | C11 | C14 | 55.8° | 178.7° |
| C12 | C13 | N1 | H17 | 179.7° | 180.0° |
| C12 | C13 | N1 | H16 | 0.3° | 0.3° |
| C13 | C12 | H14 | H15 | 117.9° | 120.0° |
| C13 | C12 | C11 | H | 70.4° | 57.4° |
| C13 | N1 | H17 | H16 | 180.0° | 179.7° |
| N1 | C13 | C12 | H14 | 110.0° | 60.0° |
| N1 | C13 | C12 | H15 | 8.6° | 60.0° |
| O2 | C13 | N1 | H17 | 0.0° | 0.0° |
| O2 | C13 | N1 | H16 | 180.0° | 179.7° |
| O2 | C13 | C12 | H14 | 69.7° | 120.0° |
| O2 | C13 | C12 | H15 | 171.7° | 119.9° |
| C11 | C14 | N | H18 | 119.3° | 118.8° |
| C11 | C14 | N | H19 | 119.3° | 118.9° |
| C14 | C11 | C10 | H12 | 148.1° | 82.9° |
| C14 | C11 | C10 | H13 | 90.6° | 154.0° |
| C14 | C11 | C12 | H14 | 176.5° | 61.4° |
| C14 | C11 | C12 | H15 | 64.9° | 58.7° |
| C11 | C14 | H18 | H19 | 122.1° | 122.3° |
| N | C14 | C11 | H | 103.4° | 81.0° |
| C14 | N | C9 | H10 | 100.0° | 118.4° |
| C14 | N | C9 | H11 | 138.0° | 120.6° |
| N | C14 | H18 | H19 | 122.1° | 122.3° |
| H6 | C4 | C5 | H7 | 0.1° | 0.0° |
| H6 | C4 | C3 | H5 | 1.2° | 0.3° |
| H12 | C10 | C11 | H | 27.7° | 159.0° |
| H12 | C10 | C9 | H10 | 29.3° | 23.3° |
| H12 | C10 | C9 | H11 | 92.7° | 144.2° |
| H13 | C10 | C11 | H | 149.0° | 35.9° |
| H13 | C10 | C9 | H10 | 150.5° | 100.0° |
| H13 | C10 | C9 | H11 | 28.6° | 21.0° |
| H14 | C12 | C11 | H | 50.3° | 62.6° |
| H15 | C12 | C11 | H | 168.9° | 177.4° |
| H | C11 | C14 | H18 | 15.9° | 37.8° |
| H | C11 | C14 | H19 | 137.3° | 160.0° |
| H2 | C | H1 | H3 | 120.0° | 120.1° |
| H5 | C3 | C2 | H4 | 0.9° | 0.2° |
