PKD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL15 | C14 | sing | 1.74Å | 1.75Å | |
| C14 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | C9 | sing | 1.48Å | 1.52Å | |
| O10 | C9 | doub | 1.22Å | 1.22Å | |
| C9 | N8 | sing | 1.35Å | 1.37Å | |
| O3 | C2 | doub | 1.21Å | 1.34Å | |
| N8 | C4 | sing | 1.45Å | 1.47Å | |
| N8 | C7 | sing | 1.48Å | 1.46Å | |
| C2 | C4 | sing | 1.51Å | 1.51Å | |
| C2 | O1 | sing | 1.34Å | 1.22Å | |
| C4 | C5 | sing | 1.55Å | 1.55Å | |
| C7 | S6 | sing | 1.84Å | 1.81Å | |
| C5 | S6 | sing | 1.84Å | 1.81Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C16 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL15 | C14 | C16 | 120.0° | 119.9° |
| CL15 | C14 | C13 | 120.2° | 119.9° |
| C16 | C14 | C13 | 119.9° | 120.3° |
| C14 | C16 | C17 | 119.8° | 120.2° |
| C14 | C16 | H4 | 120.1° | 120.0° |
| C14 | C13 | C12 | 120.3° | 120.1° |
| C14 | C13 | H3 | 119.8° | 120.0° |
| C16 | C17 | C11 | 120.8° | 119.9° |
| C17 | C16 | H4 | 120.1° | 119.9° |
| C16 | C17 | H5 | 119.6° | 120.1° |
| C13 | C12 | C11 | 120.1° | 119.9° |
| C13 | C12 | H2 | 119.9° | 120.0° |
| C12 | C13 | H3 | 119.9° | 119.9° |
| C17 | C11 | C12 | 119.2° | 119.7° |
| C17 | C11 | C9 | 118.8° | 120.1° |
| C11 | C17 | H5 | 119.6° | 120.1° |
| C12 | C11 | C9 | 122.0° | 120.2° |
| C11 | C12 | H2 | 120.0° | 120.0° |
| C11 | C9 | O10 | 115.2° | 120.0° |
| C11 | C9 | N8 | 122.3° | 120.0° |
| O10 | C9 | N8 | 122.4° | 120.0° |
| C9 | N8 | C4 | 123.3° | 122.4° |
| C9 | N8 | C7 | 118.8° | 122.5° |
| O3 | C2 | C4 | 115.5° | 120.0° |
| O3 | C2 | O1 | 123.2° | 120.0° |
| C4 | N8 | C7 | 117.9° | 115.1° |
| N8 | C4 | C2 | 115.8° | 108.7° |
| N8 | C4 | C5 | 105.1° | 113.2° |
| N8 | C4 | H6 | 110.0° | 108.7° |
| N8 | C7 | S6 | 104.8° | 102.7° |
| N8 | C7 | H9 | 110.6° | 110.8° |
| N8 | C7 | H10 | 110.6° | 111.0° |
| C4 | C2 | O1 | 121.3° | 120.0° |
| C2 | C4 | C5 | 107.5° | 108.7° |
| C2 | C4 | H6 | 109.4° | 108.7° |
| C2 | O1 | H1 | 109.5° | 117.0° |
| C4 | C5 | S6 | 104.8° | 101.3° |
| C5 | C4 | H6 | 108.8° | 108.7° |
| C4 | C5 | H7 | 110.6° | 111.1° |
| C4 | C5 | H8 | 110.6° | 111.1° |
| C7 | S6 | C5 | 90.9° | 93.9° |
| S6 | C7 | H9 | 110.6° | 110.8° |
| S6 | C7 | H10 | 110.6° | 110.8° |
| S6 | C5 | H7 | 110.6° | 111.0° |
| S6 | C5 | H8 | 110.6° | 111.1° |
| H7 | C5 | H8 | 109.5° | 111.0° |
| H9 | C7 | H10 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL15 | C14 | C16 | C13 | 179.9° | 179.7° |
| CL15 | C14 | C16 | C17 | 179.8° | 180.0° |
| CL15 | C14 | C13 | C12 | 180.0° | 179.7° |
| CL15 | C14 | C13 | H3 | 0.0° | 0.3° |
| CL15 | C14 | C16 | H4 | 0.2° | 0.3° |
| C14 | C16 | C17 | H4 | 180.0° | 179.7° |
| C16 | C14 | C13 | C12 | 0.2° | 0.0° |
| C14 | C16 | C17 | C11 | 0.6° | 0.6° |
| C16 | C14 | C13 | H3 | 179.8° | 180.0° |
| C14 | C16 | C17 | H5 | 179.4° | 180.0° |
| C13 | C14 | C16 | C17 | 0.4° | 0.3° |
| C14 | C13 | C12 | H3 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.3° | 0.0° |
| C14 | C13 | C12 | H2 | 179.7° | 180.0° |
| C13 | C14 | C16 | H4 | 179.7° | 180.0° |
| C16 | C17 | C11 | H5 | 180.0° | 179.4° |
| C16 | C17 | C11 | C12 | 0.7° | 0.6° |
| C16 | C17 | C11 | C9 | 179.8° | 179.7° |
| C13 | C12 | C11 | C17 | 0.5° | 0.3° |
| C13 | C12 | C11 | H2 | 180.0° | 179.9° |
| C13 | C12 | C11 | C9 | 179.9° | 180.0° |
| C17 | C11 | C12 | C9 | 179.4° | 179.7° |
| C17 | C11 | C9 | O10 | 65.9° | 25.1° |
| C17 | C11 | C9 | N8 | 116.4° | 155.0° |
| C17 | C11 | C12 | H2 | 179.5° | 179.7° |
| C11 | C17 | C16 | H4 | 179.4° | 179.7° |
| C12 | C11 | C9 | O10 | 113.5° | 154.7° |
| C12 | C11 | C9 | N8 | 64.1° | 25.3° |
| C11 | C12 | C13 | H3 | 179.8° | 180.0° |
| C12 | C11 | C17 | H5 | 179.3° | 180.0° |
| C11 | C9 | O10 | N8 | 177.6° | 180.0° |
| C11 | C9 | N8 | C4 | 179.6° | 174.1° |
| C11 | C9 | N8 | C7 | 1.8° | 5.9° |
| C9 | C11 | C12 | H2 | 0.0° | 0.0° |
| C9 | C11 | C17 | H5 | 0.1° | 0.3° |
| O10 | C9 | N8 | C4 | 3.0° | 5.9° |
| O10 | C9 | N8 | C7 | 179.3° | 174.1° |
| C9 | N8 | C4 | C7 | 177.8° | 180.0° |
| C9 | N8 | C4 | C2 | 45.3° | 60.1° |
| C9 | N8 | C4 | C5 | 163.8° | 178.9° |
| C9 | N8 | C7 | S6 | 168.4° | 155.2° |
| C9 | N8 | C4 | H6 | 79.2° | 58.0° |
| C9 | N8 | C7 | H9 | 72.3° | 86.5° |
| C9 | N8 | C7 | H10 | 49.2° | 36.8° |
| O3 | C2 | C4 | N8 | 102.7° | 4.8° |
| O3 | C2 | C4 | O1 | 179.9° | 179.7° |
| O3 | C2 | C4 | C5 | 140.2° | 118.8° |
| O3 | C2 | O1 | H1 | 0.0° | 0.3° |
| O3 | C2 | C4 | H6 | 22.1° | 123.0° |
| N8 | C4 | C2 | C5 | 117.1° | 123.6° |
| N8 | C4 | C2 | H6 | 124.8° | 118.2° |
| N8 | C4 | C2 | O1 | 77.4° | 174.9° |
| N8 | C4 | C5 | H6 | 117.8° | 120.9° |
| C4 | N8 | C7 | S6 | 13.7° | 24.8° |
| N8 | C4 | C5 | S6 | 35.0° | 23.2° |
| N8 | C4 | C5 | H7 | 154.2° | 141.1° |
| N8 | C4 | C5 | H8 | 84.3° | 94.9° |
| C4 | N8 | C7 | H9 | 105.6° | 93.6° |
| C4 | N8 | C7 | H10 | 133.0° | 143.2° |
| C7 | N8 | C4 | C2 | 132.5° | 119.9° |
| C7 | N8 | C4 | C5 | 14.0° | 1.0° |
| N8 | C7 | S6 | H9 | 119.3° | 118.4° |
| N8 | C7 | S6 | H10 | 119.3° | 118.5° |
| N8 | C7 | S6 | C5 | 29.9° | 33.5° |
| C7 | N8 | C4 | H6 | 103.0° | 121.9° |
| N8 | C7 | H9 | H10 | 122.2° | 123.5° |
| C2 | C4 | C5 | H6 | 118.4° | 118.2° |
| C2 | C4 | C5 | S6 | 158.9° | 144.1° |
| C4 | C2 | O1 | H1 | 179.9° | 180.0° |
| C2 | C4 | C5 | H7 | 81.9° | 98.0° |
| C2 | C4 | C5 | H8 | 39.6° | 26.1° |
| O1 | C2 | C4 | C5 | 39.7° | 61.5° |
| O1 | C2 | C4 | H6 | 157.7° | 56.8° |
| C4 | C5 | S6 | C7 | 38.2° | 32.3° |
| C4 | C5 | S6 | H7 | 119.3° | 118.0° |
| C4 | C5 | S6 | H8 | 119.2° | 118.1° |
| C4 | C5 | H7 | H8 | 122.2° | 124.1° |
| C7 | S6 | C5 | H7 | 157.5° | 150.3° |
| C7 | S6 | C5 | H8 | 81.0° | 85.8° |
| S6 | C7 | H9 | H10 | 122.2° | 123.2° |
| S6 | C5 | C4 | H6 | 82.8° | 97.7° |
| S6 | C5 | H7 | H8 | 122.1° | 124.0° |
| C5 | S6 | C7 | H9 | 89.4° | 84.9° |
| C5 | S6 | C7 | H10 | 149.2° | 152.0° |
| H2 | C12 | C13 | H3 | 0.3° | 0.1° |
| H4 | C16 | C17 | H5 | 0.6° | 0.3° |
| H6 | C4 | C5 | H7 | 36.5° | 20.3° |
| H6 | C4 | C5 | H8 | 158.0° | 144.3° |
