HQX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | C11 | sing | 1.90Å | 1.95Å | |
| C11 | C10 | trip | 1.17Å | 1.22Å | |
| C10 | C9 | sing | 1.47Å | 1.47Å | |
| C9 | N2 | sing | 1.46Å | 1.46Å | |
| N2 | C8 | sing | 1.35Å | 1.33Å | |
| C7 | C6 | sing | 1.51Å | 1.50Å | |
| C8 | O2 | doub | 1.21Å | 1.23Å | |
| C8 | C5 | sing | 1.51Å | 1.53Å | |
| N1 | C6 | sing | 1.35Å | 1.35Å | |
| N1 | C5 | sing | 1.47Å | 1.46Å | |
| C6 | O1 | doub | 1.21Å | 1.24Å | |
| C5 | C3 | sing | 1.53Å | 1.54Å | |
| C1 | C2 | sing | 1.53Å | 1.50Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| N1 | H11 | sing | 0.97Å | 1.00Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR1 | C11 | C10 | 162.6° | 180.0° |
| C11 | C10 | C9 | 168.6° | 180.0° |
| C10 | C9 | N2 | 112.2° | 109.5° |
| C10 | C9 | H17 | 108.8° | 109.5° |
| C10 | C9 | H16 | 108.8° | 109.4° |
| C9 | N2 | C8 | 118.6° | 120.0° |
| N2 | C9 | H17 | 108.8° | 109.5° |
| N2 | C9 | H16 | 108.8° | 109.5° |
| C9 | N2 | H15 | 120.7° | 120.0° |
| N2 | C8 | O2 | 121.3° | 120.1° |
| N2 | C8 | C5 | 118.8° | 120.0° |
| C8 | N2 | H15 | 120.7° | 120.0° |
| C7 | C6 | N1 | 115.1° | 120.0° |
| C7 | C6 | O1 | 121.3° | 120.0° |
| C6 | C7 | H12 | 109.5° | 109.5° |
| C6 | C7 | H13 | 109.5° | 109.4° |
| C6 | C7 | H14 | 109.5° | 109.5° |
| O2 | C8 | C5 | 119.6° | 120.0° |
| C8 | C5 | N1 | 114.3° | 109.5° |
| C8 | C5 | C3 | 107.1° | 109.5° |
| C8 | C5 | H10 | 107.2° | 109.5° |
| C6 | N1 | C5 | 124.9° | 119.9° |
| N1 | C6 | O1 | 123.6° | 120.0° |
| C6 | N1 | H11 | 117.6° | 120.0° |
| N1 | C5 | C3 | 112.9° | 109.5° |
| N1 | C5 | H10 | 108.0° | 109.4° |
| C5 | N1 | H11 | 117.5° | 120.0° |
| C5 | C3 | C2 | 111.3° | 109.5° |
| C5 | C3 | C4 | 112.0° | 109.5° |
| C3 | C5 | H10 | 107.0° | 109.5° |
| C5 | C3 | H6 | 106.8° | 109.4° |
| C1 | C2 | C3 | 113.1° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 108.6° | 109.5° |
| C1 | C2 | H5 | 108.5° | 109.4° |
| C2 | C3 | C4 | 112.5° | 109.5° |
| C2 | C3 | H6 | 106.9° | 109.5° |
| C3 | C2 | H4 | 108.6° | 109.4° |
| C3 | C2 | H5 | 108.6° | 109.5° |
| C3 | C4 | H7 | 109.5° | 109.5° |
| C3 | C4 | H8 | 109.5° | 109.5° |
| C3 | C4 | H9 | 109.5° | 109.5° |
| C4 | C3 | H6 | 107.0° | 109.5° |
| H7 | C4 | H8 | 109.5° | 109.5° |
| H7 | C4 | H9 | 109.5° | 109.5° |
| H8 | C4 | H9 | 109.5° | 109.4° |
| H12 | C7 | H13 | 109.5° | 109.4° |
| H12 | C7 | H14 | 109.4° | 109.5° |
| H13 | C7 | H14 | 109.5° | 109.5° |
| H17 | C9 | H16 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C11 | C10 | C9 | 7.0° | 155.4° |
| C11 | C10 | C9 | N2 | 9.2° | 94.5° |
| C11 | C10 | C9 | H17 | 111.2° | 25.5° |
| C11 | C10 | C9 | H16 | 129.6° | 145.5° |
| C10 | C9 | N2 | H17 | 120.4° | 120.0° |
| C10 | C9 | N2 | H16 | 120.4° | 120.0° |
| C10 | C9 | N2 | C8 | 175.6° | 180.0° |
| C10 | C9 | H17 | H16 | 118.7° | 119.9° |
| C10 | C9 | N2 | H15 | 4.4° | 0.1° |
| C9 | N2 | C8 | H15 | 180.0° | 179.9° |
| C9 | N2 | C8 | O2 | 23.1° | 0.1° |
| C9 | N2 | C8 | C5 | 151.0° | 180.0° |
| N2 | C9 | H17 | H16 | 118.8° | 120.1° |
| N2 | C8 | O2 | C5 | 174.1° | 179.9° |
| N2 | C8 | C5 | N1 | 25.3° | 160.0° |
| N2 | C8 | C5 | C3 | 100.6° | 80.0° |
| N2 | C8 | C5 | H10 | 144.8° | 40.1° |
| C8 | N2 | C9 | H17 | 55.2° | 60.0° |
| C8 | N2 | C9 | H16 | 64.0° | 60.0° |
| C7 | C6 | N1 | O1 | 177.7° | 180.0° |
| C7 | C6 | N1 | C5 | 166.2° | 180.0° |
| C6 | C7 | H12 | H13 | 120.0° | 120.0° |
| C6 | C7 | H12 | H14 | 120.0° | 120.1° |
| C6 | C7 | H13 | H14 | 120.0° | 120.0° |
| C7 | C6 | N1 | H11 | 13.9° | 0.1° |
| O2 | C8 | C5 | N1 | 160.5° | 20.1° |
| O2 | C8 | C5 | C3 | 73.6° | 100.0° |
| O2 | C8 | C5 | H10 | 40.9° | 140.0° |
| O2 | C8 | N2 | H15 | 156.9° | 180.0° |
| C8 | C5 | N1 | C6 | 136.5° | 60.1° |
| C8 | C5 | N1 | C3 | 122.8° | 120.1° |
| C8 | C5 | N1 | H10 | 119.1° | 120.0° |
| C8 | C5 | C3 | H10 | 114.6° | 120.0° |
| C8 | C5 | C3 | C2 | 158.9° | 180.0° |
| C8 | C5 | C3 | C4 | 74.2° | 60.0° |
| C8 | C5 | N1 | H11 | 43.5° | 120.0° |
| C5 | C8 | N2 | H15 | 29.0° | 0.1° |
| C8 | C5 | C3 | H6 | 42.5° | 60.0° |
| C6 | N1 | C5 | H11 | 180.0° | 179.9° |
| C6 | N1 | C5 | C3 | 100.7° | 60.0° |
| C6 | N1 | C5 | H10 | 17.4° | 180.0° |
| N1 | C6 | C7 | H12 | 177.7° | 180.0° |
| N1 | C6 | C7 | H13 | 62.2° | 60.0° |
| N1 | C6 | C7 | H14 | 57.8° | 59.9° |
| C5 | N1 | C6 | O1 | 16.1° | 0.0° |
| N1 | C5 | C3 | H10 | 118.7° | 120.0° |
| N1 | C5 | C3 | C2 | 32.2° | 60.0° |
| N1 | C5 | C3 | C4 | 159.1° | 180.0° |
| N1 | C5 | C3 | H6 | 84.1° | 60.1° |
| O1 | C6 | C7 | H12 | 0.0° | 0.0° |
| O1 | C6 | C7 | H13 | 120.0° | 120.0° |
| O1 | C6 | C7 | H14 | 120.0° | 120.0° |
| O1 | C6 | N1 | H11 | 163.9° | 180.0° |
| C5 | C3 | C2 | C1 | 79.9° | 175.0° |
| C5 | C3 | C2 | C4 | 126.6° | 120.0° |
| C5 | C3 | C2 | H6 | 116.3° | 120.0° |
| C5 | C3 | C4 | H6 | 116.6° | 119.9° |
| C5 | C3 | C4 | H7 | 180.0° | 59.9° |
| C5 | C3 | C4 | H8 | 60.0° | 60.1° |
| C5 | C3 | C4 | H9 | 60.0° | 180.0° |
| C3 | C5 | N1 | H11 | 79.2° | 119.9° |
| C5 | C3 | C2 | H4 | 40.6° | 65.0° |
| C5 | C3 | C2 | H5 | 159.5° | 55.0° |
| C1 | C2 | C3 | H4 | 120.5° | 120.0° |
| C1 | C2 | C3 | H5 | 120.5° | 120.0° |
| C1 | C2 | C3 | C4 | 153.5° | 65.0° |
| C1 | C2 | C3 | H6 | 36.3° | 55.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | H4 | H5 | 118.3° | 120.0° |
| C2 | C3 | C4 | H6 | 117.1° | 120.0° |
| C2 | C3 | C4 | H7 | 53.7° | 180.0° |
| C2 | C3 | C4 | H8 | 173.7° | 60.0° |
| C2 | C3 | C4 | H9 | 66.3° | 60.0° |
| C2 | C3 | C5 | H10 | 86.5° | 60.0° |
| C3 | C2 | C1 | H1 | 180.0° | 59.9° |
| C3 | C2 | C1 | H2 | 60.0° | 60.0° |
| C3 | C2 | C1 | H3 | 60.0° | 180.0° |
| C3 | C2 | H4 | H5 | 118.4° | 120.0° |
| C3 | C4 | H7 | H8 | 120.0° | 120.0° |
| C3 | C4 | H7 | H9 | 120.0° | 120.1° |
| C3 | C4 | H8 | H9 | 120.0° | 120.0° |
| C4 | C3 | C5 | H10 | 40.4° | 60.0° |
| C4 | C3 | C2 | H4 | 86.0° | 55.0° |
| C4 | C3 | C2 | H5 | 32.9° | 175.0° |
| H7 | C4 | H8 | H9 | 120.0° | 119.9° |
| H7 | C4 | C3 | H6 | 63.4° | 60.0° |
| H8 | C4 | C3 | H6 | 56.6° | 180.0° |
| H9 | C4 | C3 | H6 | 176.6° | 60.1° |
| H10 | C5 | N1 | H11 | 162.7° | 0.1° |
| H10 | C5 | C3 | H6 | 157.2° | 180.0° |
| H12 | C7 | H13 | H14 | 119.9° | 120.0° |
| H17 | C9 | N2 | H15 | 124.8° | 119.9° |
| H16 | C9 | N2 | H15 | 116.0° | 120.0° |
| H6 | C3 | C2 | H4 | 156.9° | 175.0° |
| H6 | C3 | C2 | H5 | 84.2° | 65.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 59.5° | 179.9° |
| H1 | C1 | C2 | H5 | 59.5° | 60.0° |
| H2 | C1 | C2 | H4 | 60.6° | 60.0° |
| H2 | C1 | C2 | H5 | 179.5° | 180.0° |
| H3 | C1 | C2 | H4 | 179.5° | 60.0° |
| H3 | C1 | C2 | H5 | 60.6° | 60.0° |
