SKK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C26 | C27 | sing | 1.39Å | 1.41Å | Aromatic |
| C26 | C25 | doub | 1.39Å | 1.36Å | Aromatic |
| C28 | C27 | sing | 1.51Å | 1.49Å | |
| C27 | N7 | doub | 1.31Å | 1.32Å | Aromatic |
| N5 | C25 | sing | 1.34Å | 1.35Å | Aromatic |
| N5 | C24 | doub | 1.31Å | 1.34Å | Aromatic |
| C25 | N6 | sing | 1.37Å | 1.42Å | Aromatic |
| N7 | N6 | sing | 1.40Å | 1.38Å | Aromatic |
| C24 | C22 | sing | 1.42Å | 1.42Å | Aromatic |
| N6 | C23 | sing | 1.36Å | 1.35Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C21 | sing | 1.48Å | 1.50Å | |
| C21 | O9 | doub | 1.22Å | 1.23Å | |
| C21 | N4 | sing | 1.35Å | 1.34Å | |
| N4 | C20 | sing | 1.47Å | 1.46Å | |
| C20 | C17 | sing | 1.53Å | 1.54Å | |
| C18 | C17 | sing | 1.53Å | 1.54Å | |
| C17 | C19 | sing | 1.53Å | 1.55Å | |
| C17 | N3 | sing | 1.47Å | 1.49Å | |
| N3 | C16 | sing | 1.47Å | 1.48Å | |
| C16 | C15 | sing | 1.51Å | 1.53Å | |
| O8 | C15 | doub | 1.21Å | 1.23Å | |
| N1 | C10 | trip | 1.14Å | 1.16Å | |
| C15 | N2 | sing | 1.35Å | 1.35Å | |
| C10 | C11 | sing | 1.47Å | 1.47Å | |
| N2 | C14 | sing | 1.47Å | 1.45Å | |
| N2 | C11 | sing | 1.47Å | 1.44Å | |
| C14 | C13 | sing | 1.55Å | 1.53Å | |
| C11 | C12 | sing | 1.54Å | 1.54Å | |
| C12 | C13 | sing | 1.55Å | 1.53Å | |
| N3 | H1 | sing | 1.01Å | 1.00Å | |
| N4 | H3 | sing | 0.97Å | 1.00Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C23 | H21 | sing | 1.08Å | 1.08Å | |
| C24 | H22 | sing | 1.08Å | 1.08Å | |
| C26 | H23 | sing | 1.08Å | 1.08Å | |
| C28 | H24 | sing | 1.09Å | 1.10Å | |
| C28 | H25 | sing | 1.09Å | 1.10Å | |
| C28 | H26 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C27 | C26 | C25 | 106.3° | 107.7° |
| C26 | C27 | C28 | 126.7° | 125.5° |
| C26 | C27 | N7 | 112.5° | 109.0° |
| C27 | C26 | H23 | 126.8° | 126.1° |
| C26 | C25 | N5 | 134.0° | 132.3° |
| C26 | C25 | N6 | 105.5° | 106.9° |
| C25 | C26 | H23 | 126.8° | 126.2° |
| C28 | C27 | N7 | 120.8° | 125.5° |
| C27 | C28 | H24 | 109.5° | 109.5° |
| C27 | C28 | H25 | 109.5° | 109.5° |
| C27 | C28 | H26 | 109.5° | 109.5° |
| C27 | N7 | N6 | 104.9° | 108.8° |
| C25 | N5 | C24 | 116.5° | 121.2° |
| N5 | C25 | N6 | 120.5° | 120.9° |
| N5 | C24 | C22 | 124.8° | 120.0° |
| N5 | C24 | H22 | 117.6° | 120.0° |
| C25 | N6 | N7 | 110.7° | 107.7° |
| C25 | N6 | C23 | 122.8° | 120.0° |
| N7 | N6 | C23 | 126.5° | 132.3° |
| C24 | C22 | C23 | 118.3° | 119.0° |
| C24 | C22 | C21 | 120.8° | 120.5° |
| C22 | C24 | H22 | 117.6° | 120.0° |
| N6 | C23 | C22 | 117.2° | 118.9° |
| N6 | C23 | H21 | 121.4° | 120.5° |
| C23 | C22 | C21 | 120.9° | 120.5° |
| C22 | C23 | H21 | 121.4° | 120.6° |
| C22 | C21 | O9 | 121.2° | 120.0° |
| C22 | C21 | N4 | 114.9° | 120.0° |
| O9 | C21 | N4 | 123.9° | 120.0° |
| C21 | N4 | C20 | 123.0° | 120.0° |
| C21 | N4 | H3 | 118.5° | 120.0° |
| N4 | C20 | C17 | 110.7° | 109.5° |
| C20 | N4 | H3 | 118.5° | 120.0° |
| N4 | C20 | H19 | 109.2° | 109.4° |
| N4 | C20 | H20 | 109.2° | 109.5° |
| C20 | C17 | C18 | 109.6° | 109.5° |
| C20 | C17 | C19 | 109.9° | 109.5° |
| C20 | C17 | N3 | 105.9° | 109.5° |
| C17 | C20 | H19 | 109.2° | 109.4° |
| C17 | C20 | H20 | 109.2° | 109.5° |
| C18 | C17 | C19 | 108.9° | 109.5° |
| C18 | C17 | N3 | 110.4° | 109.5° |
| C17 | C18 | H13 | 109.5° | 109.5° |
| C17 | C18 | H14 | 109.5° | 109.5° |
| C17 | C18 | H15 | 109.5° | 109.5° |
| C19 | C17 | N3 | 112.1° | 109.5° |
| C17 | C19 | H16 | 109.5° | 109.5° |
| C17 | C19 | H17 | 109.4° | 109.4° |
| C17 | C19 | H18 | 109.5° | 109.5° |
| C17 | N3 | C16 | 118.4° | 111.0° |
| C17 | N3 | H1 | 107.2° | 111.0° |
| N3 | C16 | C15 | 113.8° | 109.5° |
| C16 | N3 | H1 | 107.2° | 111.0° |
| N3 | C16 | H11 | 108.4° | 109.4° |
| N3 | C16 | H12 | 108.4° | 109.4° |
| C16 | C15 | O8 | 120.2° | 120.0° |
| C16 | C15 | N2 | 117.2° | 120.0° |
| C15 | C16 | H11 | 108.4° | 109.5° |
| C15 | C16 | H12 | 108.4° | 109.5° |
| O8 | C15 | N2 | 122.6° | 120.0° |
| N1 | C10 | C11 | 179.2° | 180.0° |
| C15 | N2 | C14 | 123.4° | 125.6° |
| C15 | N2 | C11 | 121.7° | 125.7° |
| C10 | C11 | N2 | 109.8° | 109.9° |
| C10 | C11 | C12 | 114.3° | 109.9° |
| C10 | C11 | H4 | 109.9° | 109.9° |
| C14 | N2 | C11 | 114.9° | 108.7° |
| N2 | C14 | C13 | 102.5° | 104.8° |
| N2 | C14 | H9 | 111.2° | 110.3° |
| N2 | C14 | H10 | 111.2° | 110.4° |
| N2 | C11 | C12 | 103.3° | 107.3° |
| N2 | C11 | H4 | 110.3° | 109.8° |
| C14 | C13 | C12 | 104.6° | 101.6° |
| C14 | C13 | H7 | 110.7° | 111.0° |
| C14 | C13 | H8 | 110.7° | 111.0° |
| C13 | C14 | H9 | 111.2° | 110.3° |
| C13 | C14 | H10 | 111.2° | 110.4° |
| C11 | C12 | C13 | 105.6° | 102.9° |
| C12 | C11 | H4 | 109.0° | 110.0° |
| C11 | C12 | H5 | 110.5° | 110.7° |
| C11 | C12 | H6 | 110.4° | 110.7° |
| C13 | C12 | H5 | 110.4° | 110.7° |
| C13 | C12 | H6 | 110.4° | 110.7° |
| C12 | C13 | H7 | 110.7° | 111.0° |
| C12 | C13 | H8 | 110.7° | 111.0° |
| H5 | C12 | H6 | 109.5° | 110.8° |
| H7 | C13 | H8 | 109.5° | 110.8° |
| H9 | C14 | H10 | 109.5° | 110.4° |
| H11 | C16 | H12 | 109.5° | 109.4° |
| H13 | C18 | H14 | 109.5° | 109.5° |
| H13 | C18 | H15 | 109.5° | 109.4° |
| H14 | C18 | H15 | 109.5° | 109.5° |
| H16 | C19 | H17 | 109.5° | 109.5° |
| H16 | C19 | H18 | 109.4° | 109.4° |
| H17 | C19 | H18 | 109.5° | 109.5° |
| H19 | C20 | H20 | 109.4° | 109.5° |
| H24 | C28 | H25 | 109.5° | 109.5° |
| H24 | C28 | H26 | 109.4° | 109.4° |
| H25 | C28 | H26 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C27 | C26 | C25 | H23 | 180.0° | 180.0° |
| C26 | C27 | C28 | N7 | 179.9° | 180.0° |
| C27 | C26 | C25 | N5 | 179.9° | 180.0° |
| C27 | C26 | C25 | N6 | 0.1° | 0.0° |
| C26 | C27 | N7 | N6 | 0.7° | 0.0° |
| C26 | C27 | C28 | H24 | 179.9° | 89.9° |
| C26 | C27 | C28 | H25 | 59.9° | 150.0° |
| C26 | C27 | C28 | H26 | 60.1° | 30.0° |
| C25 | C26 | C27 | C28 | 179.7° | 180.0° |
| C25 | C26 | C27 | N7 | 0.4° | 0.0° |
| C26 | C25 | N5 | N6 | 179.8° | 180.0° |
| C26 | C25 | N5 | C24 | 179.4° | 179.9° |
| C26 | C25 | N6 | N7 | 0.6° | 0.0° |
| C26 | C25 | N6 | C23 | 179.2° | 180.0° |
| C28 | C27 | N7 | N6 | 179.4° | 180.0° |
| C28 | C27 | C26 | H23 | 0.3° | 0.0° |
| C27 | C28 | H24 | H25 | 120.0° | 120.1° |
| C27 | C28 | H24 | H26 | 120.0° | 120.0° |
| C27 | C28 | H25 | H26 | 120.0° | 120.0° |
| C27 | N7 | N6 | C25 | 0.8° | 0.0° |
| C27 | N7 | N6 | C23 | 179.0° | 180.0° |
| N7 | C27 | C26 | H23 | 179.6° | 180.0° |
| N7 | C27 | C28 | H24 | 0.0° | 90.1° |
| N7 | C27 | C28 | H25 | 120.0° | 30.0° |
| N7 | C27 | C28 | H26 | 120.0° | 150.0° |
| N5 | C25 | N6 | N7 | 179.6° | 180.0° |
| C25 | N5 | C24 | C22 | 0.2° | 0.0° |
| N5 | C25 | N6 | C23 | 0.6° | 0.0° |
| C25 | N5 | C24 | H22 | 179.9° | 180.0° |
| N5 | C25 | C26 | H23 | 0.1° | 0.1° |
| C24 | N5 | C25 | N6 | 0.4° | 0.0° |
| N5 | C24 | C22 | H22 | 180.0° | 180.0° |
| N5 | C24 | C22 | C23 | 0.6° | 0.0° |
| N5 | C24 | C22 | C21 | 179.5° | 180.0° |
| C25 | N6 | N7 | C23 | 179.8° | 179.9° |
| C25 | N6 | C23 | C22 | 0.2° | 0.0° |
| C25 | N6 | C23 | H21 | 179.8° | 180.0° |
| N6 | C25 | C26 | H23 | 179.9° | 180.0° |
| N7 | N6 | C23 | C22 | 179.9° | 179.9° |
| N7 | N6 | C23 | H21 | 0.1° | 0.1° |
| C24 | C22 | C23 | N6 | 0.4° | 0.1° |
| C24 | C22 | C23 | C21 | 179.9° | 179.9° |
| C24 | C22 | C21 | O9 | 12.4° | 180.0° |
| C24 | C22 | C21 | N4 | 167.1° | 0.0° |
| C24 | C22 | C23 | H21 | 179.6° | 180.0° |
| N6 | C23 | C22 | H21 | 180.0° | 180.0° |
| N6 | C23 | C22 | C21 | 179.8° | 180.0° |
| C23 | C22 | C21 | O9 | 167.5° | 0.0° |
| C23 | C22 | C21 | N4 | 13.1° | 179.9° |
| C23 | C22 | C24 | H22 | 179.4° | 180.0° |
| C22 | C21 | O9 | N4 | 179.4° | 180.0° |
| C22 | C21 | N4 | C20 | 179.6° | 180.0° |
| C22 | C21 | N4 | H3 | 0.4° | 0.0° |
| C21 | C22 | C23 | H21 | 0.3° | 0.0° |
| C21 | C22 | C24 | H22 | 0.4° | 0.0° |
| O9 | C21 | N4 | C20 | 1.0° | 0.1° |
| O9 | C21 | N4 | H3 | 179.1° | 180.0° |
| C21 | N4 | C20 | H3 | 180.0° | 179.9° |
| C21 | N4 | C20 | C17 | 143.1° | 180.0° |
| C21 | N4 | C20 | H19 | 96.7° | 60.1° |
| C21 | N4 | C20 | H20 | 22.9° | 60.0° |
| N4 | C20 | C17 | H19 | 120.2° | 120.0° |
| N4 | C20 | C17 | H20 | 120.2° | 120.0° |
| N4 | C20 | C17 | C18 | 70.0° | 60.0° |
| N4 | C20 | C17 | C19 | 49.7° | 180.0° |
| N4 | C20 | C17 | N3 | 170.9° | 59.9° |
| N4 | C20 | H19 | H20 | 119.4° | 120.0° |
| C20 | C17 | C18 | C19 | 120.2° | 120.0° |
| C20 | C17 | C18 | N3 | 116.2° | 120.0° |
| C20 | C17 | C19 | N3 | 117.4° | 120.0° |
| C20 | C17 | N3 | C16 | 161.5° | 180.0° |
| C20 | C17 | N3 | H1 | 77.2° | 56.1° |
| C17 | C20 | N4 | H3 | 36.9° | 0.1° |
| C20 | C17 | C18 | H13 | 180.0° | 60.0° |
| C20 | C17 | C18 | H14 | 60.0° | 59.9° |
| C20 | C17 | C18 | H15 | 60.0° | 180.0° |
| C20 | C17 | C19 | H16 | 180.0° | 60.0° |
| C20 | C17 | C19 | H17 | 60.0° | 60.0° |
| C20 | C17 | C19 | H18 | 60.0° | 180.0° |
| C17 | C20 | H19 | H20 | 119.5° | 120.0° |
| C18 | C17 | C19 | N3 | 122.5° | 120.0° |
| C18 | C17 | N3 | C16 | 80.0° | 60.0° |
| C18 | C17 | N3 | H1 | 41.3° | 63.9° |
| C17 | C18 | H13 | H14 | 120.0° | 120.0° |
| C17 | C18 | H13 | H15 | 120.0° | 120.0° |
| C17 | C18 | H14 | H15 | 120.0° | 120.1° |
| C18 | C17 | C19 | H16 | 59.9° | 180.0° |
| C18 | C17 | C19 | H17 | 179.9° | 60.0° |
| C18 | C17 | C19 | H18 | 60.1° | 60.0° |
| C18 | C17 | C20 | H19 | 50.2° | 180.0° |
| C18 | C17 | C20 | H20 | 169.8° | 60.0° |
| C19 | C17 | N3 | C16 | 41.7° | 60.0° |
| C19 | C17 | N3 | H1 | 162.9° | 176.1° |
| C19 | C17 | C18 | H13 | 59.8° | 60.0° |
| C19 | C17 | C18 | H14 | 60.3° | 180.0° |
| C19 | C17 | C18 | H15 | 179.7° | 60.0° |
| C17 | C19 | H16 | H17 | 120.0° | 120.0° |
| C17 | C19 | H16 | H18 | 120.0° | 120.0° |
| C17 | C19 | H17 | H18 | 120.0° | 120.0° |
| C19 | C17 | C20 | H19 | 169.9° | 60.0° |
| C19 | C17 | C20 | H20 | 70.5° | 60.0° |
| C17 | N3 | C16 | H1 | 121.3° | 124.0° |
| C17 | N3 | C16 | C15 | 84.6° | 180.0° |
| C17 | N3 | C16 | H11 | 154.8° | 59.9° |
| C17 | N3 | C16 | H12 | 36.1° | 60.0° |
| N3 | C17 | C18 | H13 | 63.8° | 180.0° |
| N3 | C17 | C18 | H14 | 176.2° | 60.0° |
| N3 | C17 | C18 | H15 | 56.2° | 60.0° |
| N3 | C17 | C19 | H16 | 62.6° | 60.0° |
| N3 | C17 | C19 | H17 | 57.5° | 180.0° |
| N3 | C17 | C19 | H18 | 177.4° | 60.0° |
| N3 | C17 | C20 | H19 | 68.9° | 60.0° |
| N3 | C17 | C20 | H20 | 50.8° | 180.0° |
| N3 | C16 | C15 | H11 | 120.6° | 120.0° |
| N3 | C16 | C15 | H12 | 120.6° | 120.0° |
| N3 | C16 | C15 | O8 | 20.7° | 0.0° |
| N3 | C16 | C15 | N2 | 159.6° | 180.0° |
| N3 | C16 | H11 | H12 | 118.0° | 119.9° |
| C16 | C15 | O8 | N2 | 179.7° | 180.0° |
| C16 | C15 | N2 | C14 | 1.3° | 0.0° |
| C16 | C15 | N2 | C11 | 178.9° | 179.8° |
| C15 | C16 | N3 | H1 | 36.7° | 56.0° |
| C15 | C16 | H11 | H12 | 118.0° | 120.0° |
| O8 | C15 | N2 | C14 | 178.4° | 180.0° |
| O8 | C15 | N2 | C11 | 1.4° | 0.2° |
| O8 | C15 | C16 | H11 | 100.0° | 120.0° |
| O8 | C15 | C16 | H12 | 141.3° | 120.0° |
| N1 | C10 | C11 | N2 | 36.6° | 39.5° |
| N1 | C10 | C11 | C12 | 152.1° | 78.4° |
| N1 | C10 | C11 | H4 | 84.9° | 160.5° |
| C15 | N2 | C11 | C10 | 59.2° | 61.8° |
| C15 | N2 | C14 | C11 | 179.8° | 179.8° |
| C15 | N2 | C14 | C13 | 160.5° | 155.6° |
| C15 | N2 | C11 | C12 | 178.4° | 178.7° |
| C15 | N2 | C11 | H4 | 62.0° | 59.2° |
| C15 | N2 | C14 | H9 | 41.7° | 36.9° |
| C15 | N2 | C14 | H10 | 80.6° | 85.5° |
| N2 | C15 | C16 | H11 | 79.7° | 60.0° |
| N2 | C15 | C16 | H12 | 39.0° | 60.0° |
| C10 | C11 | N2 | C14 | 121.0° | 118.3° |
| C10 | C11 | N2 | C12 | 122.3° | 119.5° |
| C10 | C11 | N2 | H4 | 121.3° | 121.0° |
| C10 | C11 | C12 | H4 | 123.4° | 121.1° |
| C10 | C11 | C12 | C13 | 136.7° | 141.6° |
| C10 | C11 | C12 | H5 | 17.3° | 23.3° |
| C10 | C11 | C12 | H6 | 103.9° | 100.0° |
| N2 | C14 | C13 | H9 | 118.8° | 118.8° |
| N2 | C14 | C13 | H10 | 118.8° | 118.9° |
| C14 | N2 | C11 | C12 | 1.4° | 1.1° |
| N2 | C14 | C13 | C12 | 28.9° | 37.1° |
| C14 | N2 | C11 | H4 | 117.8° | 120.7° |
| N2 | C14 | C13 | H7 | 90.4° | 155.2° |
| N2 | C14 | C13 | H8 | 148.1° | 81.0° |
| N2 | C14 | H9 | H10 | 123.3° | 122.3° |
| C11 | N2 | C14 | C13 | 19.3° | 24.2° |
| N2 | C11 | C12 | H4 | 117.3° | 119.5° |
| N2 | C11 | C12 | C13 | 17.4° | 22.2° |
| N2 | C11 | C12 | H5 | 102.0° | 96.2° |
| N2 | C11 | C12 | H6 | 136.8° | 140.5° |
| C11 | N2 | C14 | H9 | 138.2° | 143.0° |
| C11 | N2 | C14 | H10 | 99.5° | 94.7° |
| C14 | C13 | C12 | C11 | 29.1° | 35.5° |
| C14 | C13 | C12 | H7 | 119.2° | 118.1° |
| C14 | C13 | C12 | H8 | 119.2° | 118.1° |
| C14 | C13 | C12 | H5 | 90.3° | 82.8° |
| C14 | C13 | C12 | H6 | 148.5° | 153.9° |
| C14 | C13 | H7 | H8 | 122.2° | 123.9° |
| C13 | C14 | H9 | H10 | 123.3° | 122.3° |
| C11 | C12 | C13 | H5 | 119.4° | 118.4° |
| C11 | C12 | C13 | H6 | 119.4° | 118.3° |
| C11 | C12 | H5 | H6 | 121.8° | 123.3° |
| C11 | C12 | C13 | H7 | 90.1° | 153.6° |
| C11 | C12 | C13 | H8 | 148.3° | 82.6° |
| C13 | C12 | C11 | H4 | 99.9° | 97.3° |
| C13 | C12 | H5 | H6 | 121.8° | 123.3° |
| C12 | C13 | H7 | H8 | 122.3° | 123.9° |
| C12 | C13 | C14 | H9 | 147.7° | 155.8° |
| C12 | C13 | C14 | H10 | 90.0° | 81.8° |
| H1 | N3 | C16 | H11 | 83.9° | 176.1° |
| H1 | N3 | C16 | H12 | 157.4° | 63.9° |
| H3 | N4 | C20 | H19 | 83.3° | 120.0° |
| H3 | N4 | C20 | H20 | 157.1° | 120.0° |
| H4 | C11 | C12 | H5 | 140.7° | 144.3° |
| H4 | C11 | C12 | H6 | 19.5° | 21.0° |
| H5 | C12 | C13 | H7 | 150.5° | 35.2° |
| H5 | C12 | C13 | H8 | 28.9° | 159.0° |
| H6 | C12 | C13 | H7 | 29.2° | 88.1° |
| H6 | C12 | C13 | H8 | 92.3° | 35.7° |
| H7 | C13 | C14 | H9 | 28.5° | 86.1° |
| H7 | C13 | C14 | H10 | 150.8° | 36.3° |
| H8 | C13 | C14 | H9 | 93.1° | 37.7° |
| H8 | C13 | C14 | H10 | 29.3° | 160.1° |
| H13 | C18 | H14 | H15 | 120.0° | 120.0° |
| H16 | C19 | H17 | H18 | 120.0° | 120.0° |
| H24 | C28 | H25 | H26 | 119.9° | 119.9° |
