HKY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C4 | doub | 1.40Å | 1.38Å | Aromatic |
| C2 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C7 | sing | 1.48Å | 1.46Å | |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C9 | sing | 1.51Å | 1.49Å | |
| C6 | C8 | sing | 1.51Å | 1.49Å | |
| C7 | O12 | doub | 1.22Å | 1.23Å | |
| C7 | O13 | sing | 1.35Å | 1.37Å | |
| C8 | C10 | sing | 1.53Å | 1.51Å | |
| C9 | N11 | sing | 1.47Å | 1.45Å | |
| C10 | N11 | sing | 1.47Å | 1.45Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H91C | sing | 1.09Å | 1.10Å | |
| C9 | H92C | sing | 1.09Å | 1.10Å | |
| C8 | H81C | sing | 1.09Å | 1.10Å | |
| C8 | H82C | sing | 1.09Å | 1.10Å | |
| O13 | H13 | sing | 0.97Å | 0.95Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| N11 | H11 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C4 | 119.2° | 119.7° |
| C1 | C2 | C5 | 119.6° | 120.5° |
| C2 | C1 | H1 | 120.4° | 120.1° |
| C1 | C2 | H2 | 120.2° | 119.7° |
| C1 | C4 | C3 | 121.9° | 119.6° |
| C1 | C4 | C7 | 120.3° | 120.2° |
| C4 | C1 | H1 | 120.4° | 120.2° |
| C2 | C5 | C6 | 120.8° | 120.0° |
| C2 | C5 | C9 | 119.1° | 118.2° |
| C5 | C2 | H2 | 120.2° | 119.8° |
| C4 | C3 | C6 | 118.8° | 120.2° |
| C3 | C4 | C7 | 117.8° | 120.2° |
| C4 | C3 | H3 | 120.6° | 119.9° |
| C3 | C6 | C5 | 119.8° | 120.0° |
| C3 | C6 | C8 | 118.3° | 118.3° |
| C6 | C3 | H3 | 120.6° | 119.9° |
| C4 | C7 | O12 | 121.7° | 120.0° |
| C4 | C7 | O13 | 110.0° | 120.0° |
| C6 | C5 | C9 | 120.0° | 121.7° |
| C5 | C6 | C8 | 121.9° | 121.7° |
| C5 | C9 | N11 | 109.2° | 110.5° |
| C5 | C9 | H91C | 109.6° | 109.3° |
| C5 | C9 | H92C | 109.5° | 109.2° |
| C6 | C8 | C10 | 111.1° | 110.0° |
| C6 | C8 | H81C | 109.1° | 109.4° |
| C6 | C8 | H82C | 109.1° | 109.4° |
| O12 | C7 | O13 | 128.3° | 120.0° |
| C7 | O13 | H13 | 109.5° | 117.0° |
| C8 | C10 | N11 | 110.4° | 108.4° |
| C10 | C8 | H81C | 109.1° | 109.3° |
| C10 | C8 | H82C | 109.1° | 109.3° |
| C8 | C10 | H101 | 109.2° | 109.6° |
| C8 | C10 | H102 | 109.2° | 109.6° |
| C9 | N11 | C10 | 107.2° | 110.3° |
| N11 | C9 | H91C | 109.5° | 109.3° |
| N11 | C9 | H92C | 109.5° | 109.3° |
| C9 | N11 | H11 | 110.0° | 111.0° |
| N11 | C10 | H101 | 109.2° | 109.6° |
| N11 | C10 | H102 | 109.2° | 109.7° |
| C10 | N11 | H11 | 110.0° | 110.9° |
| H91C | C9 | H92C | 109.5° | 109.2° |
| H81C | C8 | H82C | 109.5° | 109.3° |
| H101 | C10 | H102 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C4 | H1 | 180.0° | 179.7° |
| C1 | C2 | C5 | H2 | 180.0° | 179.9° |
| C2 | C1 | C4 | C3 | 0.1° | 0.1° |
| C2 | C1 | C4 | C7 | 179.9° | 180.0° |
| C1 | C2 | C5 | C6 | 0.1° | 0.3° |
| C1 | C2 | C5 | C9 | 179.9° | 179.5° |
| C4 | C1 | C2 | C5 | 0.1° | 0.1° |
| C1 | C4 | C3 | C7 | 179.8° | 180.0° |
| C1 | C4 | C3 | C6 | 0.2° | 0.0° |
| C1 | C4 | C7 | O12 | 149.1° | 180.0° |
| C1 | C4 | C7 | O13 | 32.0° | 0.0° |
| C4 | C1 | C2 | H2 | 179.9° | 180.0° |
| C1 | C4 | C3 | H3 | 179.8° | 180.0° |
| C2 | C5 | C6 | C3 | 0.2° | 0.3° |
| C2 | C5 | C6 | C9 | 179.8° | 179.7° |
| C2 | C5 | C6 | C8 | 179.8° | 179.4° |
| C2 | C5 | C9 | N11 | 152.0° | 162.4° |
| C5 | C2 | C1 | H1 | 179.9° | 179.8° |
| C2 | C5 | C9 | H91C | 32.0° | 77.2° |
| C2 | C5 | C9 | H92C | 88.1° | 42.2° |
| C4 | C3 | C6 | H3 | 180.0° | 180.0° |
| C4 | C3 | C6 | C5 | 0.2° | 0.2° |
| C4 | C3 | C6 | C8 | 179.8° | 179.6° |
| C3 | C4 | C7 | O12 | 30.7° | 0.1° |
| C3 | C4 | C7 | O13 | 148.1° | 180.0° |
| C3 | C4 | C1 | H1 | 179.9° | 179.6° |
| C6 | C3 | C4 | C7 | 180.0° | 180.0° |
| C3 | C6 | C5 | C8 | 180.0° | 179.8° |
| C3 | C6 | C5 | C9 | 179.9° | 179.4° |
| C3 | C6 | C8 | C10 | 173.5° | 163.0° |
| C3 | C6 | C8 | H81C | 53.3° | 76.9° |
| C3 | C6 | C8 | H82C | 66.2° | 42.9° |
| C4 | C7 | O12 | O13 | 178.6° | 179.9° |
| C7 | C4 | C1 | H1 | 0.1° | 0.4° |
| C7 | C4 | C3 | H3 | 0.0° | 0.0° |
| C4 | C7 | O13 | H13 | 178.7° | 180.0° |
| C5 | C6 | C8 | C10 | 6.5° | 17.2° |
| C6 | C5 | C9 | N11 | 27.8° | 17.8° |
| C6 | C5 | C2 | H2 | 179.9° | 179.8° |
| C5 | C6 | C3 | H3 | 179.8° | 179.8° |
| C6 | C5 | C9 | H91C | 147.8° | 102.5° |
| C6 | C5 | C9 | H92C | 92.1° | 138.1° |
| C5 | C6 | C8 | H81C | 126.8° | 102.9° |
| C5 | C6 | C8 | H82C | 113.7° | 137.3° |
| C9 | C5 | C6 | C8 | 0.0° | 0.8° |
| C5 | C9 | N11 | H91C | 120.0° | 120.3° |
| C5 | C9 | N11 | H92C | 120.0° | 120.2° |
| C5 | C9 | N11 | C10 | 62.4° | 52.7° |
| C9 | C5 | C2 | H2 | 0.1° | 0.5° |
| C5 | C9 | H91C | H92C | 120.1° | 119.4° |
| C5 | C9 | N11 | H11 | 57.2° | 176.0° |
| C6 | C8 | C10 | H81C | 120.2° | 120.1° |
| C6 | C8 | C10 | H82C | 120.3° | 120.2° |
| C6 | C8 | C10 | N11 | 41.4° | 50.5° |
| C8 | C6 | C3 | H3 | 0.2° | 0.4° |
| C6 | C8 | H81C | H82C | 119.3° | 119.8° |
| C6 | C8 | C10 | H101 | 78.7° | 170.2° |
| C6 | C8 | C10 | H102 | 161.6° | 69.2° |
| O12 | C7 | O13 | H13 | 0.0° | 0.1° |
| C8 | C10 | N11 | C9 | 71.7° | 71.3° |
| C8 | C10 | N11 | H101 | 120.2° | 119.7° |
| C8 | C10 | N11 | H102 | 120.1° | 119.7° |
| C10 | C8 | H81C | H82C | 119.2° | 119.7° |
| C8 | C10 | H101 | H102 | 119.5° | 120.5° |
| C8 | C10 | N11 | H11 | 48.0° | 165.3° |
| C9 | N11 | C10 | H11 | 119.6° | 123.4° |
| N11 | C9 | H91C | H92C | 120.1° | 119.5° |
| C9 | N11 | C10 | H101 | 48.5° | 169.0° |
| C9 | N11 | C10 | H102 | 168.2° | 48.4° |
| C10 | N11 | C9 | H91C | 177.6° | 67.6° |
| C10 | N11 | C9 | H92C | 57.5° | 172.9° |
| N11 | C10 | C8 | H81C | 161.7° | 69.7° |
| N11 | C10 | C8 | H82C | 78.9° | 170.7° |
| N11 | C10 | H101 | H102 | 119.5° | 120.5° |
| H1 | C1 | C2 | H2 | 0.1° | 0.3° |
| H91C | C9 | N11 | H11 | 62.8° | 55.7° |
| H92C | C9 | N11 | H11 | 177.2° | 63.8° |
| H81C | C8 | C10 | H101 | 41.5° | 50.0° |
| H81C | C8 | C10 | H102 | 78.2° | 170.6° |
| H82C | C8 | C10 | H101 | 161.0° | 69.6° |
| H82C | C8 | C10 | H102 | 41.3° | 51.0° |
| H101 | C10 | N11 | H11 | 168.1° | 45.6° |
| H102 | C10 | N11 | H11 | 72.2° | 75.0° |
