HBQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.23Å | 1.23Å | |
| C1 | N2 | sing | 1.37Å | 1.34Å | |
| C1 | C2 | sing | 1.52Å | 1.54Å | |
| C2 | C9 | sing | 1.53Å | 1.53Å | |
| C2 | N1 | sing | 1.48Å | 1.49Å | |
| C2 | H2 | sing | 1.10Å | 1.10Å | |
| C3 | C4 | sing | 1.40Å | 1.42Å | Aromatic |
| C3 | N1 | sing | 1.44Å | 1.47Å | |
| C3 | C8 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | N2 | sing | 1.40Å | 1.42Å | |
| C4 | C5 | doub | 1.40Å | 1.42Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.09Å | 1.08Å | |
| C6 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | H6 | sing | 1.09Å | 1.08Å | |
| C7 | C8 | sing | 1.40Å | 1.36Å | Aromatic |
| C7 | F1 | sing | 1.34Å | 1.33Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | sing | 1.51Å | 1.50Å | |
| C9 | H91 | sing | 1.08Å | 1.10Å | |
| C9 | H92 | sing | 1.08Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| C11 | N1 | sing | 1.41Å | 1.41Å | |
| C11 | O3 | doub | 1.23Å | 1.23Å | |
| C11 | O2 | sing | 1.37Å | 1.33Å | |
| C12 | O2 | sing | 1.43Å | 1.46Å | |
| C12 | C14 | sing | 1.52Å | 1.44Å | |
| C12 | C13 | sing | 1.52Å | 1.55Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.10Å | 1.10Å | |
| C13 | H133 | sing | 1.10Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.10Å | 1.10Å | |
| C14 | H143 | sing | 1.10Å | 1.10Å | |
| N2 | HN2 | sing | 1.02Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | N2 | 123.4° | 122.3° |
| O1 | C1 | C2 | 121.7° | 121.0° |
| N2 | C1 | C2 | 114.8° | 116.2° |
| C1 | N2 | C4 | 125.3° | 123.4° |
| C1 | N2 | HN2 | 117.4° | 118.4° |
| C1 | C2 | C9 | 111.1° | 108.8° |
| C1 | C2 | N1 | 111.3° | 115.0° |
| C1 | C2 | H2 | 108.0° | 105.5° |
| C9 | C2 | N1 | 112.0° | 110.5° |
| C9 | C2 | H2 | 107.1° | 108.4° |
| C2 | C9 | C10 | 114.1° | 110.7° |
| C2 | C9 | H91 | 108.0° | 107.5° |
| C2 | C9 | H92 | 106.9° | 107.5° |
| N1 | C2 | H2 | 107.0° | 108.3° |
| C2 | N1 | C3 | 114.1° | 117.0° |
| C2 | N1 | C11 | 118.7° | 120.3° |
| C4 | C3 | N1 | 116.6° | 119.3° |
| C4 | C3 | C8 | 119.1° | 117.7° |
| C3 | C4 | N2 | 118.7° | 120.9° |
| C3 | C4 | C5 | 120.5° | 121.2° |
| N1 | C3 | C8 | 124.3° | 123.1° |
| C3 | N1 | C11 | 126.9° | 122.6° |
| C3 | C8 | C7 | 118.7° | 121.1° |
| C3 | C8 | H8 | 120.7° | 122.4° |
| N2 | C4 | C5 | 120.9° | 117.8° |
| C4 | N2 | HN2 | 117.4° | 118.2° |
| C4 | C5 | C6 | 118.9° | 120.1° |
| C4 | C5 | H5 | 120.6° | 120.7° |
| C6 | C5 | H5 | 120.5° | 119.2° |
| C5 | C6 | C7 | 118.3° | 119.6° |
| C5 | C6 | H6 | 120.9° | 120.4° |
| C7 | C6 | H6 | 120.8° | 120.0° |
| C6 | C7 | C8 | 124.5° | 120.3° |
| C6 | C7 | F1 | 118.9° | 119.9° |
| C8 | C7 | F1 | 116.6° | 119.7° |
| C7 | C8 | H8 | 120.6° | 116.4° |
| C10 | C9 | H91 | 108.0° | 111.0° |
| C10 | C9 | H92 | 106.9° | 111.0° |
| C9 | C10 | H101 | 109.5° | 111.6° |
| C9 | C10 | H102 | 109.5° | 111.6° |
| C9 | C10 | H103 | 109.5° | 109.2° |
| H91 | C9 | H92 | 113.2° | 108.9° |
| H101 | C10 | H102 | 109.5° | 107.9° |
| H101 | C10 | H103 | 109.4° | 108.3° |
| H102 | C10 | H103 | 109.5° | 108.3° |
| N1 | C11 | O3 | 119.7° | 126.0° |
| N1 | C11 | O2 | 114.1° | 112.2° |
| O3 | C11 | O2 | 126.1° | 121.8° |
| C11 | O2 | C12 | 117.1° | 116.4° |
| O2 | C12 | C14 | 109.8° | 109.2° |
| O2 | C12 | C13 | 101.9° | 109.2° |
| O2 | C12 | H12 | 112.7° | 107.4° |
| C14 | C12 | C13 | 105.0° | 111.9° |
| C14 | C12 | H12 | 109.9° | 109.5° |
| C12 | C14 | H141 | 109.5° | 111.2° |
| C12 | C14 | H142 | 109.5° | 110.4° |
| C12 | C14 | H143 | 109.5° | 111.0° |
| C13 | C12 | H12 | 117.0° | 109.5° |
| C12 | C13 | H131 | 109.5° | 111.3° |
| C12 | C13 | H132 | 109.5° | 110.4° |
| C12 | C13 | H133 | 109.4° | 111.1° |
| H131 | C13 | H132 | 109.4° | 108.6° |
| H131 | C13 | H133 | 109.5° | 108.7° |
| H132 | C13 | H133 | 109.5° | 106.7° |
| H141 | C14 | H142 | 109.5° | 108.7° |
| H141 | C14 | H143 | 109.5° | 108.6° |
| H142 | C14 | H143 | 109.5° | 106.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | N2 | C2 | 179.6° | 171.9° |
| O1 | C1 | C2 | C9 | 89.4° | 75.8° |
| O1 | C1 | C2 | N1 | 145.0° | 159.7° |
| O1 | C1 | C2 | H2 | 27.8° | 40.4° |
| O1 | C1 | N2 | C4 | 178.7° | 179.1° |
| O1 | C1 | N2 | HN2 | 1.3° | 0.0° |
| N2 | C1 | C2 | C9 | 91.0° | 96.3° |
| N2 | C1 | C2 | N1 | 34.7° | 28.2° |
| N2 | C1 | C2 | H2 | 151.8° | 147.6° |
| C1 | N2 | C4 | C3 | 18.3° | 6.2° |
| C1 | N2 | C4 | HN2 | 180.0° | 179.1° |
| C1 | N2 | C4 | C5 | 161.9° | 176.1° |
| C1 | C2 | C9 | N1 | 125.2° | 127.2° |
| C1 | C2 | C9 | H2 | 117.7° | 114.3° |
| C1 | C2 | N1 | H2 | 117.7° | 117.7° |
| C1 | C2 | N1 | C3 | 50.6° | 33.5° |
| C2 | C1 | N2 | C4 | 0.9° | 8.9° |
| C1 | C2 | C9 | C10 | 175.0° | 61.4° |
| C1 | C2 | C9 | H91 | 54.9° | 60.0° |
| C1 | C2 | C9 | H92 | 67.1° | 177.2° |
| C1 | C2 | N1 | C11 | 123.1° | 148.4° |
| C2 | C1 | N2 | HN2 | 179.1° | 172.0° |
| C9 | C2 | N1 | H2 | 117.1° | 118.6° |
| C9 | C2 | N1 | C3 | 74.6° | 90.2° |
| C2 | C9 | C10 | H91 | 120.0° | 119.3° |
| C2 | C9 | C10 | H92 | 118.0° | 119.4° |
| C2 | C9 | H91 | H92 | 118.1° | 116.3° |
| C2 | C9 | C10 | H101 | 148.9° | 60.4° |
| C2 | C9 | C10 | H102 | 28.9° | 60.4° |
| C2 | C9 | C10 | H103 | 91.1° | 179.9° |
| C9 | C2 | N1 | C11 | 111.8° | 87.9° |
| C2 | N1 | C3 | C4 | 33.3° | 19.5° |
| C2 | N1 | C3 | C11 | 173.0° | 178.0° |
| C2 | N1 | C3 | C8 | 145.7° | 160.3° |
| N1 | C2 | C9 | C10 | 49.8° | 171.4° |
| N1 | C2 | C9 | H91 | 70.3° | 67.2° |
| N1 | C2 | C9 | H92 | 167.7° | 50.0° |
| C2 | N1 | C11 | O3 | 4.9° | 180.0° |
| C2 | N1 | C11 | O2 | 177.2° | 1.2° |
| H2 | C2 | N1 | C3 | 168.3° | 151.2° |
| H2 | C2 | C9 | C10 | 67.3° | 52.8° |
| H2 | C2 | C9 | H91 | 172.7° | 174.3° |
| H2 | C2 | C9 | H92 | 50.6° | 68.6° |
| H2 | C2 | N1 | C11 | 5.4° | 30.7° |
| C4 | C3 | N1 | C8 | 179.0° | 179.8° |
| C3 | C4 | N2 | C5 | 179.8° | 177.7° |
| C3 | C4 | C5 | C6 | 0.2° | 1.2° |
| C3 | C4 | C5 | H5 | 179.8° | 178.9° |
| C4 | C3 | C8 | C7 | 0.1° | 1.2° |
| C4 | C3 | C8 | H8 | 180.0° | 175.9° |
| C4 | C3 | N1 | C11 | 139.8° | 162.4° |
| C3 | C4 | N2 | HN2 | 161.7° | 172.9° |
| N1 | C3 | C4 | N2 | 0.9° | 0.8° |
| N1 | C3 | C4 | C5 | 179.3° | 178.5° |
| N1 | C3 | C8 | C7 | 179.0° | 179.0° |
| N1 | C3 | C8 | H8 | 1.0° | 3.9° |
| C3 | N1 | C11 | O3 | 177.6° | 2.0° |
| C3 | N1 | C11 | O2 | 4.4° | 179.2° |
| C8 | C3 | C4 | N2 | 180.0° | 179.3° |
| C8 | C3 | C4 | C5 | 0.2° | 1.7° |
| C3 | C8 | C7 | C6 | 0.2° | 0.1° |
| C3 | C8 | C7 | H8 | 180.0° | 177.3° |
| C3 | C8 | C7 | F1 | 177.6° | 179.7° |
| C8 | C3 | N1 | C11 | 41.3° | 17.7° |
| N2 | C4 | C5 | C6 | 180.0° | 178.9° |
| N2 | C4 | C5 | H5 | 0.0° | 1.2° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.1° | 0.0° |
| C4 | C5 | C6 | H6 | 179.9° | 179.8° |
| C5 | C4 | N2 | HN2 | 18.1° | 4.8° |
| C5 | C6 | C7 | H6 | 180.0° | 179.8° |
| C5 | C6 | C7 | C8 | 0.2° | 0.5° |
| C5 | C6 | C7 | F1 | 177.5° | 179.1° |
| H5 | C5 | C6 | C7 | 179.9° | 179.9° |
| H5 | C5 | C6 | H6 | 0.0° | 0.1° |
| C6 | C7 | C8 | F1 | 177.8° | 179.6° |
| C6 | C7 | C8 | H8 | 179.8° | 177.2° |
| H6 | C6 | C7 | C8 | 179.8° | 179.7° |
| H6 | C6 | C7 | F1 | 2.5° | 0.8° |
| F1 | C7 | C8 | H8 | 2.4° | 2.4° |
| C10 | C9 | H91 | H92 | 118.1° | 122.5° |
| C9 | C10 | H101 | H102 | 120.0° | 122.9° |
| C9 | C10 | H101 | H103 | 120.0° | 120.1° |
| C9 | C10 | H102 | H103 | 120.0° | 120.2° |
| H91 | C9 | C10 | H101 | 91.1° | 59.0° |
| H91 | C9 | C10 | H102 | 148.9° | 179.7° |
| H91 | C9 | C10 | H103 | 28.9° | 60.6° |
| H92 | C9 | C10 | H101 | 30.9° | 179.7° |
| H92 | C9 | C10 | H102 | 89.1° | 59.0° |
| H92 | C9 | C10 | H103 | 150.9° | 60.7° |
| H101 | C10 | H102 | H103 | 120.0° | 117.0° |
| N1 | C11 | O3 | O2 | 177.7° | 178.7° |
| N1 | C11 | O2 | C12 | 179.0° | 151.1° |
| O3 | C11 | O2 | C12 | 1.2° | 30.1° |
| C11 | O2 | C12 | C14 | 97.9° | 178.7° |
| C11 | O2 | C12 | C13 | 151.2° | 58.7° |
| C11 | O2 | C12 | H12 | 25.0° | 60.1° |
| O2 | C12 | C14 | C13 | 108.8° | 121.0° |
| O2 | C12 | C14 | H12 | 124.5° | 117.3° |
| O2 | C12 | C13 | H12 | 123.3° | 117.4° |
| O2 | C12 | C13 | H131 | 164.3° | 178.3° |
| O2 | C12 | C13 | H132 | 75.7° | 57.7° |
| O2 | C12 | C13 | H133 | 44.3° | 60.4° |
| O2 | C12 | C14 | H141 | 141.0° | 178.4° |
| O2 | C12 | C14 | H142 | 99.0° | 57.7° |
| O2 | C12 | C14 | H143 | 21.0° | 60.4° |
| C14 | C12 | C13 | H12 | 122.2° | 121.6° |
| C14 | C12 | C13 | H131 | 81.2° | 60.6° |
| C14 | C12 | C13 | H132 | 38.8° | 178.7° |
| C14 | C12 | C13 | H133 | 158.8° | 60.6° |
| C12 | C14 | H141 | H142 | 120.0° | 121.7° |
| C12 | C14 | H141 | H143 | 120.0° | 122.5° |
| C12 | C14 | H142 | H143 | 120.0° | 120.8° |
| C12 | C13 | H131 | H132 | 120.0° | 121.7° |
| C12 | C13 | H131 | H133 | 120.0° | 122.7° |
| C12 | C13 | H132 | H133 | 120.0° | 120.8° |
| C13 | C12 | C14 | H141 | 32.2° | 60.5° |
| C13 | C12 | C14 | H142 | 152.2° | 178.7° |
| C13 | C12 | C14 | H143 | 87.8° | 60.6° |
| H12 | C12 | C13 | H131 | 41.0° | 61.0° |
| H12 | C12 | C13 | H132 | 161.0° | 59.7° |
| H12 | C12 | C13 | H133 | 79.0° | 177.8° |
| H12 | C12 | C14 | H141 | 94.4° | 61.1° |
| H12 | C12 | C14 | H142 | 25.6° | 59.6° |
| H12 | C12 | C14 | H143 | 145.5° | 177.8° |
| H131 | C13 | H132 | H133 | 120.0° | 117.0° |
| H141 | C14 | H142 | H143 | 120.0° | 117.0° |
