GQJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | sing | 1.40Å | 1.41Å | Aromatic |
| C13 | C14 | doub | 1.35Å | 1.36Å | Aromatic |
| C12 | C11 | doub | 1.37Å | 1.40Å | Aromatic |
| C14 | O15 | sing | 1.34Å | 1.37Å | Aromatic |
| O16 | C10 | doub | 1.22Å | 1.11Å | |
| C11 | C10 | sing | 1.47Å | 1.54Å | |
| C11 | O15 | sing | 1.35Å | 1.33Å | Aromatic |
| C10 | N09 | sing | 1.35Å | 1.54Å | |
| C01 | O02 | sing | 1.45Å | 1.39Å | |
| O02 | C03 | sing | 1.34Å | 1.44Å | |
| O17 | C03 | doub | 1.21Å | 1.13Å | |
| C03 | C04 | sing | 1.51Å | 1.57Å | |
| N09 | C04 | sing | 1.47Å | 1.36Å | |
| N09 | C08 | sing | 1.47Å | 1.65Å | |
| C04 | C05 | sing | 1.54Å | 1.59Å | |
| C08 | C06 | sing | 1.55Å | 1.36Å | |
| C05 | C06 | sing | 1.55Å | 1.53Å | |
| O07 | C06 | sing | 1.43Å | 1.44Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C04 | H5 | sing | 1.09Å | 1.10Å | |
| C05 | H6 | sing | 1.09Å | 1.10Å | |
| C05 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H8 | sing | 1.09Å | 1.10Å | |
| C08 | H9 | sing | 1.09Å | 1.10Å | |
| C08 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| O07 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C13 | C14 | 107.2° | 107.1° |
| C13 | C12 | C11 | 107.7° | 106.7° |
| C12 | C13 | H1 | 126.4° | 126.5° |
| C13 | C12 | H11 | 126.1° | 126.6° |
| C13 | C14 | O15 | 107.1° | 108.7° |
| C14 | C13 | H1 | 126.4° | 126.4° |
| C13 | C14 | H12 | 126.5° | 125.7° |
| C12 | C11 | C10 | 124.7° | 126.0° |
| C12 | C11 | O15 | 105.6° | 108.0° |
| C11 | C12 | H11 | 126.1° | 126.6° |
| C14 | O15 | C11 | 112.3° | 109.4° |
| O15 | C14 | H12 | 126.5° | 125.6° |
| O16 | C10 | C11 | 116.3° | 120.0° |
| O16 | C10 | N09 | 114.6° | 120.0° |
| C10 | C11 | O15 | 129.3° | 126.0° |
| C11 | C10 | N09 | 128.7° | 120.0° |
| C10 | N09 | C04 | 124.7° | 125.7° |
| C10 | N09 | C08 | 129.2° | 125.6° |
| C01 | O02 | C03 | 119.4° | 117.0° |
| O02 | C01 | H2 | 109.5° | 109.5° |
| O02 | C01 | H3 | 109.5° | 109.5° |
| O02 | C01 | H4 | 109.5° | 109.5° |
| O02 | C03 | O17 | 114.0° | 120.0° |
| O02 | C03 | C04 | 126.4° | 120.0° |
| O17 | C03 | C04 | 119.6° | 120.0° |
| C03 | C04 | N09 | 111.0° | 109.9° |
| C03 | C04 | C05 | 103.8° | 109.9° |
| C03 | C04 | H5 | 110.5° | 109.9° |
| C04 | N09 | C08 | 106.1° | 108.7° |
| N09 | C04 | C05 | 106.9° | 107.3° |
| N09 | C04 | H5 | 113.9° | 110.0° |
| N09 | C08 | C06 | 105.4° | 104.8° |
| N09 | C08 | H9 | 110.5° | 110.4° |
| N09 | C08 | H10 | 110.4° | 110.5° |
| C04 | C05 | C06 | 103.3° | 102.9° |
| C05 | C04 | H5 | 110.2° | 109.8° |
| C04 | C05 | H6 | 111.0° | 110.7° |
| C04 | C05 | H7 | 111.0° | 110.7° |
| C08 | C06 | C05 | 103.4° | 101.6° |
| C08 | C06 | O07 | 112.0° | 111.1° |
| C08 | C06 | H8 | 115.0° | 111.0° |
| C06 | C08 | H9 | 110.5° | 110.4° |
| C06 | C08 | H10 | 110.5° | 110.4° |
| C05 | C06 | O07 | 99.4° | 111.0° |
| C06 | C05 | H6 | 111.0° | 110.7° |
| C06 | C05 | H7 | 111.0° | 110.7° |
| C05 | C06 | H8 | 112.0° | 111.0° |
| O07 | C06 | H8 | 113.5° | 110.9° |
| C06 | O07 | H13 | 109.5° | 114.0° |
| H2 | C01 | H3 | 109.4° | 109.5° |
| H2 | C01 | H4 | 109.5° | 109.5° |
| H3 | C01 | H4 | 109.5° | 109.5° |
| H6 | C05 | H7 | 109.5° | 110.8° |
| H9 | C08 | H10 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C13 | C14 | H1 | 180.0° | 179.7° |
| C13 | C12 | C11 | H11 | 180.0° | 180.0° |
| C12 | C13 | C14 | O15 | 1.1° | 0.0° |
| C13 | C12 | C11 | C10 | 175.8° | 180.0° |
| C13 | C12 | C11 | O15 | 2.9° | 0.0° |
| C12 | C13 | C14 | H12 | 178.9° | 179.9° |
| C14 | C13 | C12 | C11 | 1.1° | 0.0° |
| C13 | C14 | O15 | H12 | 180.0° | 179.9° |
| C13 | C14 | O15 | C11 | 3.1° | 0.0° |
| C14 | C13 | C12 | H11 | 178.9° | 180.0° |
| C12 | C11 | O15 | C14 | 3.8° | 0.0° |
| C12 | C11 | C10 | O16 | 1.1° | 0.3° |
| C12 | C11 | C10 | O15 | 171.2° | 180.0° |
| C12 | C11 | C10 | N09 | 173.8° | 180.0° |
| C11 | C12 | C13 | H1 | 178.8° | 179.7° |
| C14 | O15 | C11 | C10 | 176.2° | 180.0° |
| O15 | C14 | C13 | H1 | 178.9° | 179.7° |
| O16 | C10 | C11 | N09 | 172.7° | 179.7° |
| O16 | C10 | C11 | O15 | 170.0° | 179.7° |
| O16 | C10 | N09 | C04 | 0.6° | 0.3° |
| O16 | C10 | N09 | C08 | 179.8° | 179.8° |
| C11 | C10 | N09 | C04 | 173.4° | 180.0° |
| C11 | C10 | N09 | C08 | 7.0° | 0.1° |
| C10 | C11 | C12 | H11 | 4.2° | 0.0° |
| O15 | C11 | C10 | N09 | 2.7° | 0.0° |
| O15 | C11 | C12 | H11 | 177.1° | 180.0° |
| C11 | O15 | C14 | H12 | 176.8° | 179.9° |
| C10 | N09 | C04 | C03 | 68.8° | 61.7° |
| C10 | N09 | C04 | C08 | 179.7° | 179.9° |
| C10 | N09 | C04 | C05 | 178.7° | 178.9° |
| C10 | N09 | C08 | C06 | 154.3° | 155.8° |
| C10 | N09 | C04 | H5 | 56.7° | 59.4° |
| C10 | N09 | C08 | H9 | 34.9° | 85.3° |
| C10 | N09 | C08 | H10 | 86.4° | 36.9° |
| C01 | O02 | C03 | O17 | 13.6° | 0.1° |
| C01 | O02 | C03 | C04 | 164.2° | 180.0° |
| O02 | C01 | H2 | H3 | 120.0° | 120.0° |
| O02 | C01 | H2 | H4 | 120.0° | 120.0° |
| O02 | C01 | H3 | H4 | 120.0° | 120.0° |
| O02 | C03 | O17 | C04 | 177.9° | 179.9° |
| O02 | C03 | C04 | N09 | 155.8° | 162.2° |
| O02 | C03 | C04 | C05 | 89.7° | 80.0° |
| C03 | O02 | C01 | H2 | 180.0° | 60.0° |
| C03 | O02 | C01 | H3 | 60.0° | 59.9° |
| C03 | O02 | C01 | H4 | 60.0° | 179.9° |
| O02 | C03 | C04 | H5 | 28.4° | 41.0° |
| O17 | C03 | C04 | N09 | 26.6° | 17.9° |
| O17 | C03 | C04 | C05 | 87.9° | 100.0° |
| O17 | C03 | C04 | H5 | 154.0° | 139.1° |
| C03 | C04 | N09 | C05 | 112.5° | 119.4° |
| C03 | C04 | N09 | H5 | 125.5° | 121.1° |
| C03 | C04 | N09 | C08 | 111.5° | 118.4° |
| C03 | C04 | C05 | H5 | 118.3° | 121.0° |
| C03 | C04 | C05 | C06 | 137.9° | 141.6° |
| C03 | C04 | C05 | H6 | 18.9° | 23.2° |
| C03 | C04 | C05 | H7 | 103.1° | 100.0° |
| N09 | C04 | C05 | H5 | 124.3° | 119.6° |
| C04 | N09 | C08 | C06 | 25.4° | 24.1° |
| N09 | C04 | C05 | C06 | 20.5° | 22.2° |
| N09 | C04 | C05 | H6 | 98.5° | 96.2° |
| N09 | C04 | C05 | H7 | 139.5° | 140.6° |
| C04 | N09 | C08 | H9 | 144.8° | 94.7° |
| C04 | N09 | C08 | H10 | 93.9° | 143.0° |
| C08 | N09 | C04 | C05 | 1.0° | 1.0° |
| N09 | C08 | C06 | H9 | 119.3° | 118.8° |
| N09 | C08 | C06 | H10 | 119.3° | 119.0° |
| N09 | C08 | C06 | C05 | 37.4° | 37.0° |
| N09 | C08 | C06 | O07 | 68.7° | 81.1° |
| C08 | N09 | C04 | H5 | 123.0° | 120.5° |
| N09 | C08 | C06 | H8 | 159.8° | 155.1° |
| N09 | C08 | H9 | H10 | 121.9° | 122.3° |
| C04 | C05 | C06 | C08 | 36.9° | 35.5° |
| C04 | C05 | C06 | H6 | 119.0° | 118.4° |
| C04 | C05 | C06 | H7 | 119.0° | 118.3° |
| C04 | C05 | C06 | O07 | 78.6° | 82.6° |
| C04 | C05 | H6 | H7 | 122.9° | 123.2° |
| C04 | C05 | C06 | H8 | 161.3° | 153.6° |
| C08 | C06 | C05 | O07 | 115.4° | 118.1° |
| C08 | C06 | C05 | H8 | 124.4° | 118.1° |
| C08 | C06 | O07 | H8 | 132.2° | 123.9° |
| C08 | C06 | C05 | H6 | 82.1° | 82.9° |
| C08 | C06 | C05 | H7 | 155.9° | 153.8° |
| C06 | C08 | H9 | H10 | 121.9° | 122.2° |
| C08 | C06 | O07 | H13 | 180.0° | 67.7° |
| C05 | C06 | O07 | H8 | 119.1° | 123.9° |
| C06 | C05 | C04 | H5 | 103.8° | 97.4° |
| C06 | C05 | H6 | H7 | 122.9° | 123.2° |
| C05 | C06 | C08 | H9 | 156.8° | 81.8° |
| C05 | C06 | C08 | H10 | 81.9° | 156.0° |
| C05 | C06 | O07 | H13 | 71.3° | 180.0° |
| O07 | C06 | C05 | H6 | 162.5° | 159.0° |
| O07 | C06 | C05 | H7 | 40.4° | 35.7° |
| O07 | C06 | C08 | H9 | 50.7° | 160.1° |
| O07 | C06 | C08 | H10 | 172.0° | 37.9° |
| H1 | C13 | C12 | H11 | 1.2° | 0.2° |
| H1 | C13 | C14 | H12 | 1.1° | 0.3° |
| H2 | C01 | H3 | H4 | 120.0° | 120.0° |
| H5 | C04 | C05 | H6 | 137.2° | 144.2° |
| H5 | C04 | C05 | H7 | 15.2° | 21.0° |
| H6 | C05 | C06 | H8 | 42.3° | 35.2° |
| H7 | C05 | C06 | H8 | 79.7° | 88.1° |
| H8 | C06 | C08 | H9 | 80.8° | 36.3° |
| H8 | C06 | C08 | H10 | 40.5° | 85.9° |
| H8 | C06 | O07 | H13 | 47.8° | 56.1° |
