SK0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C07 | sing | 1.51Å | 1.53Å | |
| C08 | C07 | sing | 1.53Å | 1.55Å | |
| C08 | N01 | sing | 1.47Å | 1.47Å | |
| C07 | C01 | sing | 1.51Å | 1.55Å | |
| N01 | C10 | sing | 1.47Å | 1.46Å | |
| C03 | C01 | doub | 1.39Å | 1.39Å | Aromatic |
| C03 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C01 | C02 | sing | 1.38Å | 1.40Å | Aromatic |
| O01 | C05 | sing | 1.36Å | 1.36Å | |
| C05 | C06 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C09 | sing | 1.53Å | 1.52Å | |
| C02 | C09 | sing | 1.51Å | 1.51Å | |
| C02 | C04 | doub | 1.39Å | 1.39Å | Aromatic |
| C06 | C04 | sing | 1.39Å | 1.38Å | Aromatic |
| C06 | O02 | sing | 1.36Å | 1.36Å | |
| C04 | CL01 | sing | 1.74Å | 1.72Å | |
| C03 | H1 | sing | 1.08Å | 1.08Å | |
| C07 | H2 | sing | 1.09Å | 1.10Å | |
| C08 | H3 | sing | 1.09Å | 1.10Å | |
| C08 | H4 | sing | 1.09Å | 1.10Å | |
| C09 | H5 | sing | 1.09Å | 1.10Å | |
| C09 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| N01 | H14 | sing | 1.01Å | 1.00Å | |
| O01 | H16 | sing | 0.97Å | 0.95Å | |
| O02 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C16 | C14 | 120.2° | 120.0° |
| C16 | C15 | C13 | 119.9° | 120.0° |
| C16 | C15 | H12 | 120.1° | 120.0° |
| C15 | C16 | H13 | 119.9° | 120.1° |
| C16 | C14 | C12 | 120.0° | 120.0° |
| C16 | C14 | H11 | 120.0° | 120.0° |
| C14 | C16 | H13 | 119.9° | 120.0° |
| C15 | C13 | C11 | 120.3° | 120.0° |
| C15 | C13 | H10 | 119.8° | 120.0° |
| C13 | C15 | H12 | 120.1° | 120.0° |
| C14 | C12 | C11 | 120.2° | 120.0° |
| C14 | C12 | H9 | 119.9° | 120.0° |
| C12 | C14 | H11 | 120.0° | 120.0° |
| C13 | C11 | C12 | 119.4° | 120.0° |
| C13 | C11 | C07 | 120.8° | 120.0° |
| C11 | C13 | H10 | 119.8° | 120.0° |
| C12 | C11 | C07 | 119.8° | 120.0° |
| C11 | C12 | H9 | 119.9° | 120.0° |
| C11 | C07 | C08 | 105.0° | 108.9° |
| C11 | C07 | C01 | 113.6° | 108.9° |
| C11 | C07 | H2 | 107.7° | 108.9° |
| C07 | C08 | N01 | 116.2° | 107.5° |
| C08 | C07 | C01 | 115.1° | 112.1° |
| C08 | C07 | H2 | 107.6° | 108.9° |
| C07 | C08 | H3 | 107.8° | 109.9° |
| C07 | C08 | H4 | 107.7° | 109.9° |
| C08 | N01 | C10 | 112.7° | 111.4° |
| N01 | C08 | H3 | 107.8° | 109.9° |
| N01 | C08 | H4 | 107.8° | 109.8° |
| C08 | N01 | H14 | 108.6° | 111.0° |
| C07 | C01 | C03 | 120.5° | 117.9° |
| C07 | C01 | C02 | 121.6° | 122.4° |
| C01 | C07 | H2 | 107.5° | 109.0° |
| N01 | C10 | C09 | 110.1° | 107.2° |
| N01 | C10 | H7 | 109.3° | 109.9° |
| N01 | C10 | H8 | 109.3° | 110.0° |
| C10 | N01 | H14 | 108.6° | 111.0° |
| C01 | C03 | C05 | 121.3° | 120.4° |
| C03 | C01 | C02 | 117.9° | 119.7° |
| C01 | C03 | H1 | 119.4° | 119.8° |
| C03 | C05 | O01 | 120.3° | 120.1° |
| C03 | C05 | C06 | 120.1° | 119.8° |
| C05 | C03 | H1 | 119.4° | 119.8° |
| C01 | C02 | C09 | 123.2° | 121.2° |
| C01 | C02 | C04 | 120.6° | 120.2° |
| O01 | C05 | C06 | 119.6° | 120.1° |
| C05 | O01 | H16 | 109.5° | 114.0° |
| C05 | C06 | C04 | 119.4° | 119.6° |
| C05 | C06 | O02 | 120.5° | 120.2° |
| C10 | C09 | C02 | 113.6° | 111.8° |
| C10 | C09 | H5 | 108.4° | 109.0° |
| C10 | C09 | H6 | 108.4° | 108.9° |
| C09 | C10 | H7 | 109.3° | 110.0° |
| C09 | C10 | H8 | 109.3° | 109.9° |
| C09 | C02 | C04 | 116.3° | 118.6° |
| C02 | C09 | H5 | 108.4° | 109.0° |
| C02 | C09 | H6 | 108.4° | 109.0° |
| C02 | C04 | C06 | 120.8° | 120.3° |
| C02 | C04 | CL01 | 119.6° | 119.9° |
| C04 | C06 | O02 | 120.1° | 120.2° |
| C06 | C04 | CL01 | 119.6° | 119.9° |
| C06 | O02 | H17 | 109.5° | 114.0° |
| H3 | C08 | H4 | 109.5° | 109.9° |
| H5 | C09 | H6 | 109.5° | 109.0° |
| H7 | C10 | H8 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C16 | C14 | H13 | 180.0° | 179.6° |
| C16 | C15 | C13 | H12 | 180.0° | 180.0° |
| C15 | C16 | C14 | C12 | 0.1° | 0.4° |
| C16 | C15 | C13 | C11 | 0.3° | 0.0° |
| C16 | C15 | C13 | H10 | 179.7° | 180.0° |
| C15 | C16 | C14 | H11 | 179.9° | 179.8° |
| C14 | C16 | C15 | C13 | 0.1° | 0.4° |
| C16 | C14 | C12 | H11 | 180.0° | 179.9° |
| C16 | C14 | C12 | C11 | 0.3° | 0.0° |
| C16 | C14 | C12 | H9 | 179.6° | 179.9° |
| C14 | C16 | C15 | H12 | 179.9° | 179.6° |
| C15 | C13 | C11 | H10 | 180.0° | 180.0° |
| C15 | C13 | C11 | C12 | 0.5° | 0.3° |
| C15 | C13 | C11 | C07 | 179.9° | 180.0° |
| C13 | C15 | C16 | H13 | 179.9° | 179.9° |
| C14 | C12 | C11 | C13 | 0.6° | 0.3° |
| C14 | C12 | C11 | H9 | 180.0° | 180.0° |
| C14 | C12 | C11 | C07 | 179.9° | 180.0° |
| C12 | C14 | C16 | H13 | 179.9° | 179.9° |
| C13 | C11 | C12 | C07 | 179.3° | 179.7° |
| C13 | C11 | C07 | C08 | 40.3° | 62.8° |
| C13 | C11 | C07 | C01 | 86.3° | 59.7° |
| C13 | C11 | C07 | H2 | 154.8° | 178.5° |
| C13 | C11 | C12 | H9 | 179.4° | 179.7° |
| C11 | C13 | C15 | H12 | 179.7° | 180.0° |
| C12 | C11 | C07 | C08 | 139.0° | 117.5° |
| C12 | C11 | C07 | C01 | 94.4° | 120.0° |
| C12 | C11 | C07 | H2 | 24.6° | 1.2° |
| C12 | C11 | C13 | H10 | 179.5° | 179.7° |
| C11 | C12 | C14 | H11 | 179.7° | 179.9° |
| C11 | C07 | C08 | C01 | 125.6° | 120.6° |
| C11 | C07 | C08 | H2 | 114.6° | 118.7° |
| C11 | C07 | C08 | N01 | 161.7° | 147.1° |
| C11 | C07 | C01 | H2 | 119.1° | 118.7° |
| C11 | C07 | C01 | C03 | 5.9° | 30.9° |
| C11 | C07 | C01 | C02 | 174.7° | 149.8° |
| C11 | C07 | C08 | H3 | 40.7° | 27.6° |
| C11 | C07 | C08 | H4 | 77.3° | 93.4° |
| C07 | C11 | C12 | H9 | 0.1° | 0.0° |
| C07 | C11 | C13 | H10 | 0.2° | 0.0° |
| C07 | C08 | N01 | H3 | 121.0° | 119.5° |
| C07 | C08 | N01 | H4 | 121.0° | 119.5° |
| C08 | C07 | C01 | H2 | 119.9° | 120.7° |
| C07 | C08 | N01 | C10 | 71.9° | 60.7° |
| C08 | C07 | C01 | C03 | 127.0° | 151.5° |
| C08 | C07 | C01 | C02 | 53.6° | 29.2° |
| C07 | C08 | H3 | H4 | 116.9° | 121.0° |
| C07 | C08 | N01 | H14 | 48.5° | 63.5° |
| N01 | C08 | C07 | C01 | 72.7° | 92.3° |
| C08 | N01 | C10 | H14 | 120.5° | 124.2° |
| C08 | N01 | C10 | C09 | 77.1° | 32.9° |
| N01 | C08 | C07 | H2 | 47.1° | 28.4° |
| N01 | C08 | H3 | H4 | 117.0° | 121.0° |
| C08 | N01 | C10 | H7 | 162.8° | 152.4° |
| C08 | N01 | C10 | H8 | 43.0° | 86.6° |
| C07 | C01 | C03 | C02 | 179.4° | 179.3° |
| C07 | C01 | C03 | C05 | 179.8° | 178.8° |
| C07 | C01 | C02 | C09 | 0.3° | 1.8° |
| C07 | C01 | C02 | C04 | 179.7° | 178.5° |
| C07 | C01 | C03 | H1 | 0.2° | 1.2° |
| C01 | C07 | C08 | H3 | 166.3° | 148.3° |
| C01 | C07 | C08 | H4 | 48.3° | 27.2° |
| N01 | C10 | C09 | H7 | 120.1° | 119.4° |
| N01 | C10 | C09 | H8 | 120.1° | 119.5° |
| N01 | C10 | C09 | C02 | 85.6° | 93.8° |
| C10 | N01 | C08 | H3 | 167.1° | 179.8° |
| C10 | N01 | C08 | H4 | 49.0° | 58.8° |
| N01 | C10 | C09 | H5 | 35.0° | 26.8° |
| N01 | C10 | C09 | H6 | 153.7° | 145.7° |
| N01 | C10 | H7 | H8 | 119.7° | 121.1° |
| C01 | C03 | C05 | H1 | 180.0° | 179.9° |
| C01 | C03 | C05 | O01 | 179.8° | 180.0° |
| C01 | C03 | C05 | C06 | 0.2° | 0.0° |
| C03 | C01 | C02 | C09 | 179.7° | 178.9° |
| C03 | C01 | C02 | C04 | 0.3° | 0.8° |
| C03 | C01 | C07 | H2 | 113.2° | 87.9° |
| C05 | C03 | C01 | C02 | 0.4° | 0.5° |
| C03 | C05 | O01 | C06 | 180.0° | 179.9° |
| C03 | C05 | C06 | C04 | 0.0° | 0.2° |
| C03 | C05 | C06 | O02 | 180.0° | 179.8° |
| C03 | C05 | O01 | H16 | 180.0° | 90.0° |
| C01 | C02 | C09 | C10 | 60.5° | 49.1° |
| C01 | C02 | C09 | C04 | 180.0° | 179.7° |
| C01 | C02 | C04 | C06 | 0.1° | 0.5° |
| C01 | C02 | C04 | CL01 | 179.9° | 179.5° |
| C02 | C01 | C03 | H1 | 179.7° | 179.5° |
| C02 | C01 | C07 | H2 | 66.2° | 91.4° |
| C01 | C02 | C09 | H5 | 60.1° | 71.5° |
| C01 | C02 | C09 | H6 | 178.9° | 169.6° |
| O01 | C05 | C06 | C04 | 180.0° | 179.7° |
| O01 | C05 | C06 | O02 | 0.1° | 0.3° |
| O01 | C05 | C03 | H1 | 0.2° | 0.1° |
| C05 | C06 | C04 | C02 | 0.1° | 0.0° |
| C05 | C06 | C04 | O02 | 180.0° | 180.0° |
| C05 | C06 | C04 | CL01 | 180.0° | 180.0° |
| C06 | C05 | C03 | H1 | 179.8° | 180.0° |
| C06 | C05 | O01 | H16 | 0.0° | 90.0° |
| C05 | C06 | O02 | H17 | 180.0° | 90.0° |
| C10 | C09 | C02 | H5 | 120.6° | 120.6° |
| C10 | C09 | C02 | H6 | 120.6° | 120.4° |
| C10 | C09 | C02 | C04 | 119.5° | 131.1° |
| C10 | C09 | H5 | H6 | 118.1° | 118.8° |
| C09 | C10 | H7 | H8 | 119.7° | 121.1° |
| C09 | C10 | N01 | H14 | 43.4° | 157.2° |
| C09 | C02 | C04 | C06 | 179.9° | 179.2° |
| C09 | C02 | C04 | CL01 | 0.1° | 0.8° |
| C02 | C09 | H5 | H6 | 118.1° | 118.9° |
| C02 | C09 | C10 | H7 | 154.2° | 146.8° |
| C02 | C09 | C10 | H8 | 34.5° | 25.7° |
| C02 | C04 | C06 | CL01 | 179.9° | 180.0° |
| C02 | C04 | C06 | O02 | 180.0° | 179.9° |
| C04 | C02 | C09 | H5 | 119.9° | 108.2° |
| C04 | C02 | C09 | H6 | 1.1° | 10.7° |
| C04 | C06 | O02 | H17 | 0.0° | 90.1° |
| O02 | C06 | C04 | CL01 | 0.0° | 0.0° |
| H2 | C07 | C08 | H3 | 73.9° | 91.1° |
| H2 | C07 | C08 | H4 | 168.1° | 147.9° |
| H3 | C08 | N01 | H14 | 72.5° | 56.0° |
| H4 | C08 | N01 | H14 | 169.5° | 177.0° |
| H5 | C09 | C10 | H7 | 85.2° | 92.6° |
| H5 | C09 | C10 | H8 | 155.1° | 146.3° |
| H6 | C09 | C10 | H7 | 33.6° | 26.3° |
| H6 | C09 | C10 | H8 | 86.2° | 94.8° |
| H7 | C10 | N01 | H14 | 76.7° | 83.3° |
| H8 | C10 | N01 | H14 | 163.4° | 37.7° |
| H9 | C12 | C14 | H11 | 0.4° | 0.0° |
| H10 | C13 | C15 | H12 | 0.3° | 0.1° |
| H11 | C14 | C16 | H13 | 0.1° | 0.2° |
| H12 | C15 | C16 | H13 | 0.1° | 0.0° |
