SSK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.51Å | 1.49Å | |
| C9 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | N1 | sing | 1.47Å | 1.46Å | |
| C8 | C1 | sing | 1.53Å | 1.55Å | |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | N2 | sing | 1.47Å | 1.46Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C7 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| C6 | H12 | sing | 1.08Å | 1.08Å | |
| C5 | H13 | sing | 1.08Å | 1.08Å | |
| C4 | H14 | sing | 1.08Å | 1.08Å | |
| C3 | H15 | sing | 1.08Å | 1.08Å | |
| N2 | H16 | sing | 1.01Å | 1.00Å | |
| N2 | H17 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | C12 | 120.2° | 120.0° |
| C11 | C10 | C9 | 120.4° | 120.0° |
| C10 | C11 | H8 | 119.9° | 120.0° |
| C11 | C10 | H9 | 119.8° | 120.0° |
| C11 | C12 | C13 | 119.8° | 120.0° |
| C11 | C12 | H7 | 120.1° | 120.0° |
| C12 | C11 | H8 | 119.9° | 120.0° |
| C10 | C9 | C8 | 119.3° | 120.0° |
| C10 | C9 | C14 | 119.2° | 120.0° |
| C9 | C10 | H9 | 119.8° | 120.0° |
| C12 | C13 | C14 | 120.1° | 119.9° |
| C12 | C13 | H6 | 119.9° | 120.0° |
| C13 | C12 | H7 | 120.1° | 119.9° |
| C8 | C9 | C14 | 121.4° | 120.0° |
| C9 | C8 | N1 | 104.0° | 109.5° |
| C9 | C8 | C1 | 119.3° | 109.5° |
| C9 | C8 | H4 | 105.9° | 109.5° |
| C9 | C14 | C13 | 120.3° | 120.1° |
| C9 | C14 | H5 | 119.8° | 119.9° |
| N1 | C8 | C1 | 115.1° | 109.5° |
| C8 | N1 | H1 | 109.5° | 111.0° |
| C8 | N1 | H2 | 109.5° | 111.0° |
| N1 | C8 | H4 | 106.3° | 109.4° |
| C8 | C1 | N2 | 117.3° | 109.5° |
| C8 | C1 | C2 | 111.1° | 109.5° |
| C1 | C8 | H4 | 105.3° | 109.5° |
| C8 | C1 | H10 | 105.5° | 109.4° |
| C13 | C14 | H5 | 119.8° | 120.0° |
| C14 | C13 | H6 | 120.0° | 120.0° |
| N2 | C1 | C2 | 109.7° | 109.5° |
| N2 | C1 | H10 | 106.4° | 109.5° |
| C1 | N2 | H16 | 109.5° | 111.0° |
| C1 | N2 | H17 | 109.4° | 111.0° |
| C1 | C2 | C7 | 117.9° | 120.0° |
| C1 | C2 | C3 | 122.6° | 120.0° |
| C2 | C1 | H10 | 106.0° | 109.5° |
| C2 | C7 | C6 | 120.3° | 120.0° |
| C7 | C2 | C3 | 119.4° | 120.0° |
| C2 | C7 | H11 | 119.8° | 120.0° |
| C7 | C6 | C5 | 120.0° | 120.0° |
| C6 | C7 | H11 | 119.8° | 120.0° |
| C7 | C6 | H12 | 120.0° | 120.0° |
| C2 | C3 | C4 | 120.2° | 120.0° |
| C2 | C3 | H15 | 119.9° | 120.0° |
| C6 | C5 | C4 | 120.1° | 120.0° |
| C5 | C6 | H12 | 120.0° | 120.0° |
| C6 | C5 | H13 | 119.9° | 120.0° |
| C3 | C4 | C5 | 119.9° | 120.0° |
| C3 | C4 | H14 | 120.0° | 120.0° |
| C4 | C3 | H15 | 119.9° | 120.0° |
| C4 | C5 | H13 | 119.9° | 120.0° |
| C5 | C4 | H14 | 120.0° | 120.0° |
| H1 | N1 | H2 | 109.5° | 111.0° |
| H16 | N2 | H17 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | C12 | H8 | 180.0° | 179.5° |
| C11 | C10 | C9 | H9 | 180.0° | 179.5° |
| C10 | C11 | C12 | C13 | 0.1° | 0.2° |
| C11 | C10 | C9 | C8 | 177.8° | 179.7° |
| C11 | C10 | C9 | C14 | 2.3° | 0.6° |
| C10 | C11 | C12 | H7 | 179.9° | 179.7° |
| C12 | C11 | C10 | C9 | 1.4° | 0.5° |
| C11 | C12 | C13 | H7 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.2° | 0.0° |
| C11 | C12 | C13 | H6 | 179.8° | 180.0° |
| C12 | C11 | C10 | H9 | 178.6° | 180.0° |
| C10 | C9 | C8 | C14 | 175.4° | 179.7° |
| C10 | C9 | C8 | N1 | 133.4° | 39.7° |
| C10 | C9 | C8 | C1 | 96.7° | 80.2° |
| C10 | C9 | C14 | C13 | 2.0° | 0.3° |
| C10 | C9 | C8 | H4 | 21.6° | 159.7° |
| C10 | C9 | C14 | H5 | 178.0° | 179.7° |
| C9 | C10 | C11 | H8 | 178.6° | 180.0° |
| C12 | C13 | C14 | C9 | 0.7° | 0.0° |
| C12 | C13 | C14 | H6 | 180.0° | 180.0° |
| C12 | C13 | C14 | H5 | 179.3° | 180.0° |
| C13 | C12 | C11 | H8 | 179.9° | 179.7° |
| C9 | C8 | N1 | C1 | 132.4° | 120.0° |
| C9 | C8 | N1 | H4 | 111.5° | 120.0° |
| C9 | C8 | C1 | H4 | 118.6° | 120.0° |
| C8 | C9 | C14 | C13 | 177.4° | 180.0° |
| C9 | C8 | C1 | N2 | 6.5° | 59.9° |
| C9 | C8 | C1 | C2 | 133.8° | 180.0° |
| C9 | C8 | N1 | H1 | 180.0° | 176.0° |
| C9 | C8 | N1 | H2 | 60.0° | 60.0° |
| C8 | C9 | C14 | H5 | 2.6° | 0.0° |
| C8 | C9 | C10 | H9 | 2.1° | 0.2° |
| C9 | C8 | C1 | H10 | 111.8° | 60.0° |
| C14 | C9 | C8 | N1 | 42.0° | 140.0° |
| C14 | C9 | C8 | C1 | 87.9° | 100.0° |
| C9 | C14 | C13 | H5 | 180.0° | 179.9° |
| C14 | C9 | C8 | H4 | 153.8° | 20.0° |
| C9 | C14 | C13 | H6 | 179.3° | 180.0° |
| C14 | C9 | C10 | H9 | 177.7° | 180.0° |
| N1 | C8 | C1 | H4 | 116.7° | 120.0° |
| N1 | C8 | C1 | N2 | 118.2° | 60.0° |
| N1 | C8 | C1 | C2 | 9.0° | 60.0° |
| C8 | N1 | H1 | H2 | 120.0° | 124.0° |
| N1 | C8 | C1 | H10 | 123.5° | 180.0° |
| C8 | C1 | N2 | C2 | 127.9° | 120.0° |
| C8 | C1 | N2 | H10 | 117.7° | 119.9° |
| C8 | C1 | C2 | H10 | 114.1° | 119.9° |
| C8 | C1 | C2 | C7 | 66.5° | 79.8° |
| C8 | C1 | C2 | C3 | 114.2° | 100.0° |
| C1 | C8 | N1 | H1 | 47.7° | 64.0° |
| C1 | C8 | N1 | H2 | 72.3° | 60.0° |
| C8 | C1 | N2 | H16 | 180.0° | 60.1° |
| C8 | C1 | N2 | H17 | 60.0° | 176.1° |
| C14 | C13 | C12 | H7 | 179.8° | 180.0° |
| N2 | C1 | C2 | H10 | 114.6° | 120.1° |
| N2 | C1 | C2 | C7 | 162.2° | 40.2° |
| N2 | C1 | C2 | C3 | 17.1° | 140.0° |
| N2 | C1 | C8 | H4 | 125.1° | 180.0° |
| C1 | N2 | H16 | H17 | 120.0° | 123.9° |
| C1 | C2 | C7 | C3 | 179.4° | 179.8° |
| C1 | C2 | C7 | C6 | 179.9° | 180.0° |
| C1 | C2 | C3 | C4 | 179.8° | 179.8° |
| C2 | C1 | C8 | H4 | 107.6° | 60.0° |
| C1 | C2 | C7 | H11 | 0.1° | 0.0° |
| C1 | C2 | C3 | H15 | 0.3° | 0.1° |
| C2 | C1 | N2 | H16 | 52.1° | 59.9° |
| C2 | C1 | N2 | H17 | 172.1° | 63.9° |
| C2 | C7 | C6 | H11 | 180.0° | 180.0° |
| C2 | C7 | C6 | C5 | 0.4° | 0.0° |
| C7 | C2 | C3 | C4 | 0.4° | 0.5° |
| C7 | C2 | C1 | H10 | 47.6° | 160.3° |
| C2 | C7 | C6 | H12 | 179.6° | 180.0° |
| C7 | C2 | C3 | H15 | 179.6° | 179.7° |
| C6 | C7 | C2 | C3 | 0.6° | 0.3° |
| C7 | C6 | C5 | H12 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 0.1° | 0.0° |
| C7 | C6 | C5 | H13 | 179.9° | 180.0° |
| C2 | C3 | C4 | H15 | 180.0° | 179.8° |
| C2 | C3 | C4 | C5 | 0.1° | 0.5° |
| C3 | C2 | C1 | H10 | 131.7° | 19.9° |
| C3 | C2 | C7 | H11 | 179.5° | 179.8° |
| C2 | C3 | C4 | H14 | 179.9° | 179.7° |
| C6 | C5 | C4 | C3 | 0.0° | 0.2° |
| C6 | C5 | C4 | H13 | 180.0° | 180.0° |
| C5 | C6 | C7 | H11 | 179.7° | 180.0° |
| C6 | C5 | C4 | H14 | 180.0° | 180.0° |
| C3 | C4 | C5 | H14 | 180.0° | 179.8° |
| C3 | C4 | C5 | H13 | 180.0° | 179.8° |
| C4 | C5 | C6 | H12 | 179.9° | 180.0° |
| C5 | C4 | C3 | H15 | 179.9° | 179.7° |
| H1 | N1 | C8 | H4 | 68.5° | 56.0° |
| H2 | N1 | C8 | H4 | 171.5° | 180.0° |
| H4 | C8 | C1 | H10 | 6.8° | 60.0° |
| H5 | C14 | C13 | H6 | 0.7° | 0.0° |
| H6 | C13 | C12 | H7 | 0.3° | 0.0° |
| H7 | C12 | C11 | H8 | 0.1° | 0.2° |
| H8 | C11 | C10 | H9 | 1.4° | 0.5° |
| H10 | C1 | N2 | H16 | 62.3° | 180.0° |
| H10 | C1 | N2 | H17 | 57.7° | 56.2° |
| H11 | C7 | C6 | H12 | 0.4° | 0.0° |
| H12 | C6 | C5 | H13 | 0.1° | 0.0° |
| H13 | C5 | C4 | H14 | 0.0° | 0.0° |
| H14 | C4 | C3 | H15 | 0.1° | 0.1° |
