SKL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.44Å | |
| C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C8 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C8 | C7 | doub | 1.40Å | 1.37Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | C5 | sing | 1.40Å | 1.35Å | Aromatic |
| C7 | N1 | sing | 1.36Å | 1.35Å | Aromatic |
| C5 | O1 | sing | 1.35Å | 1.38Å | Aromatic |
| N1 | C6 | doub | 1.31Å | 1.32Å | Aromatic |
| O1 | C6 | sing | 1.35Å | 1.34Å | Aromatic |
| C6 | C9 | sing | 1.48Å | 1.37Å | |
| C9 | C10 | doub | 1.40Å | 1.36Å | Aromatic |
| C9 | C21 | sing | 1.40Å | 1.37Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.36Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C20 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | N2 | sing | 1.40Å | 1.35Å | |
| O2 | C13 | doub | 1.22Å | 1.22Å | |
| N2 | C13 | sing | 1.35Å | 1.33Å | |
| C13 | C14 | sing | 1.48Å | 1.41Å | |
| C14 | C19 | doub | 1.40Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.36Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | N3 | sing | 1.48Å | 1.33Å | |
| O4 | N3 | sing | 1.22Å | 1.44Å | |
| N3 | O3 | doub | 1.22Å | 1.37Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H10 | sing | 1.08Å | 1.08Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | CL1 | sing | 1.74Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 118.1° | 119.8° |
| C1 | C2 | C8 | 125.6° | 119.8° |
| C2 | C1 | H5 | 109.5° | 109.5° |
| C2 | C1 | H6 | 109.5° | 109.5° |
| C2 | C1 | H7 | 109.5° | 109.5° |
| C3 | C2 | C8 | 116.3° | 120.5° |
| C2 | C3 | C4 | 120.3° | 120.5° |
| C2 | C3 | H4 | 119.8° | 119.8° |
| C2 | C8 | C7 | 122.5° | 119.7° |
| C2 | C8 | H8 | 118.7° | 120.2° |
| C3 | C4 | C5 | 121.2° | 119.9° |
| C3 | C4 | H3 | 119.5° | 120.0° |
| C4 | C3 | H4 | 119.8° | 119.7° |
| C8 | C7 | C5 | 119.3° | 119.7° |
| C8 | C7 | N1 | 133.9° | 133.6° |
| C7 | C8 | H8 | 118.8° | 120.2° |
| C4 | C5 | C7 | 120.4° | 119.8° |
| C4 | C5 | O1 | 132.1° | 133.8° |
| C5 | C4 | H3 | 119.4° | 120.1° |
| C5 | C7 | N1 | 106.8° | 106.7° |
| C7 | C5 | O1 | 107.5° | 106.4° |
| C7 | N1 | C6 | 110.2° | 108.8° |
| C5 | O1 | C6 | 107.6° | 108.1° |
| N1 | C6 | O1 | 107.7° | 110.0° |
| N1 | C6 | C9 | 128.1° | 125.0° |
| O1 | C6 | C9 | 123.7° | 125.0° |
| C6 | C9 | C10 | 121.5° | 120.1° |
| C6 | C9 | C21 | 122.5° | 120.1° |
| C10 | C9 | C21 | 115.8° | 119.8° |
| C9 | C10 | C11 | 123.7° | 119.9° |
| C9 | C10 | H1 | 118.2° | 120.0° |
| C9 | C21 | C20 | 122.6° | 119.9° |
| C9 | C21 | H9 | 118.7° | 120.0° |
| C10 | C11 | C12 | 120.0° | 120.1° |
| C11 | C10 | H1 | 118.1° | 120.1° |
| C10 | C11 | H2 | 120.0° | 119.9° |
| C21 | C20 | C12 | 122.1° | 120.1° |
| C20 | C21 | H9 | 118.7° | 120.1° |
| C21 | C20 | H10 | 118.9° | 119.9° |
| C11 | C12 | C20 | 115.5° | 120.2° |
| C11 | C12 | N2 | 124.4° | 119.9° |
| C12 | C11 | H2 | 120.0° | 120.0° |
| C20 | C12 | N2 | 120.0° | 119.9° |
| C12 | C20 | H10 | 118.9° | 120.0° |
| C12 | N2 | C13 | 127.9° | 120.0° |
| C12 | N2 | H11 | 116.1° | 120.0° |
| O2 | C13 | N2 | 124.6° | 120.0° |
| O2 | C13 | C14 | 116.6° | 120.0° |
| N2 | C13 | C14 | 118.8° | 120.0° |
| C13 | N2 | H11 | 116.1° | 120.0° |
| C13 | C14 | C19 | 119.5° | 120.1° |
| C13 | C14 | C15 | 120.2° | 120.2° |
| C19 | C14 | C15 | 120.3° | 119.7° |
| C14 | C19 | C18 | 117.1° | 119.8° |
| C14 | C19 | CL1 | 121.4° | 120.1° |
| C14 | C15 | C16 | 122.2° | 119.9° |
| C14 | C15 | H12 | 118.9° | 120.0° |
| C19 | C18 | C17 | 119.9° | 120.1° |
| C19 | C18 | H14 | 120.1° | 119.9° |
| C18 | C19 | CL1 | 121.4° | 120.1° |
| C15 | C16 | C17 | 118.0° | 120.2° |
| C15 | C16 | N3 | 121.1° | 119.9° |
| C16 | C15 | H12 | 118.9° | 120.1° |
| C18 | C17 | C16 | 122.4° | 120.3° |
| C18 | C17 | H13 | 118.8° | 119.8° |
| C17 | C18 | H14 | 120.0° | 120.0° |
| C17 | C16 | N3 | 120.9° | 119.9° |
| C16 | C17 | H13 | 118.8° | 119.8° |
| C16 | N3 | O4 | 122.5° | 120.0° |
| C16 | N3 | O3 | 113.9° | 119.9° |
| O4 | N3 | O3 | 123.5° | 120.0° |
| H5 | C1 | H6 | 109.4° | 109.5° |
| H5 | C1 | H7 | 109.5° | 109.5° |
| H6 | C1 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C8 | 179.5° | 180.0° |
| C1 | C2 | C3 | C4 | 179.9° | 180.0° |
| C1 | C2 | C8 | C7 | 178.9° | 180.0° |
| C1 | C2 | C3 | H4 | 0.1° | 0.0° |
| C2 | C1 | H5 | H6 | 120.0° | 120.0° |
| C2 | C1 | H5 | H7 | 120.0° | 120.0° |
| C2 | C1 | H6 | H7 | 120.0° | 120.0° |
| C1 | C2 | C8 | H8 | 1.1° | 0.0° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C3 | C2 | C8 | C7 | 0.6° | 0.1° |
| C2 | C3 | C4 | C5 | 2.1° | 0.0° |
| C2 | C3 | C4 | H3 | 177.9° | 180.0° |
| C3 | C2 | C1 | H5 | 90.3° | 90.0° |
| C3 | C2 | C1 | H6 | 149.8° | 150.0° |
| C3 | C2 | C1 | H7 | 29.8° | 30.0° |
| C3 | C2 | C8 | H8 | 179.4° | 180.0° |
| C8 | C2 | C3 | C4 | 0.6° | 0.0° |
| C2 | C8 | C7 | H8 | 180.0° | 180.0° |
| C2 | C8 | C7 | C5 | 0.3° | 0.0° |
| C2 | C8 | C7 | N1 | 176.1° | 180.0° |
| C8 | C2 | C3 | H4 | 179.4° | 180.0° |
| C8 | C2 | C1 | H5 | 90.3° | 90.0° |
| C8 | C2 | C1 | H6 | 29.6° | 30.0° |
| C8 | C2 | C1 | H7 | 149.7° | 150.0° |
| C3 | C4 | C5 | H3 | 180.0° | 179.9° |
| C3 | C4 | C5 | C7 | 2.3° | 0.0° |
| C3 | C4 | C5 | O1 | 176.9° | 180.0° |
| C8 | C7 | C5 | C4 | 1.1° | 0.0° |
| C8 | C7 | C5 | N1 | 177.3° | 180.0° |
| C8 | C7 | C5 | O1 | 178.3° | 180.0° |
| C8 | C7 | N1 | C6 | 179.4° | 180.0° |
| C4 | C5 | C7 | O1 | 179.4° | 180.0° |
| C4 | C5 | C7 | N1 | 178.4° | 180.0° |
| C4 | C5 | O1 | C6 | 178.6° | 180.0° |
| C5 | C4 | C3 | H4 | 177.9° | 180.0° |
| C5 | C7 | N1 | C6 | 3.8° | 0.0° |
| C7 | C5 | O1 | C6 | 2.2° | 0.0° |
| C7 | C5 | C4 | H3 | 177.7° | 180.0° |
| C5 | C7 | C8 | H8 | 179.6° | 180.0° |
| N1 | C7 | C5 | O1 | 0.9° | 0.0° |
| C7 | N1 | C6 | O1 | 5.3° | 0.1° |
| C7 | N1 | C6 | C9 | 177.0° | 180.0° |
| N1 | C7 | C8 | H8 | 3.9° | 0.0° |
| C5 | O1 | C6 | N1 | 4.5° | 0.1° |
| C5 | O1 | C6 | C9 | 176.7° | 180.0° |
| O1 | C5 | C4 | H3 | 3.1° | 0.0° |
| N1 | C6 | O1 | C9 | 172.2° | 179.9° |
| N1 | C6 | C9 | C10 | 8.5° | 180.0° |
| N1 | C6 | C9 | C21 | 165.6° | 0.2° |
| O1 | C6 | C9 | C10 | 179.0° | 0.1° |
| O1 | C6 | C9 | C21 | 5.0° | 179.9° |
| C6 | C9 | C10 | C21 | 174.4° | 179.9° |
| C6 | C9 | C10 | C11 | 177.7° | 180.0° |
| C6 | C9 | C21 | C20 | 179.0° | 180.0° |
| C6 | C9 | C10 | H1 | 2.3° | 0.4° |
| C6 | C9 | C21 | H9 | 1.0° | 0.1° |
| C9 | C10 | C11 | H1 | 180.0° | 179.6° |
| C10 | C9 | C21 | C20 | 4.6° | 0.1° |
| C9 | C10 | C11 | C12 | 2.7° | 0.3° |
| C9 | C10 | C11 | H2 | 177.3° | 179.7° |
| C10 | C9 | C21 | H9 | 175.4° | 180.0° |
| C21 | C9 | C10 | C11 | 3.3° | 0.1° |
| C9 | C21 | C20 | H9 | 180.0° | 179.9° |
| C9 | C21 | C20 | C12 | 5.5° | 0.3° |
| C21 | C9 | C10 | H1 | 176.7° | 179.7° |
| C9 | C21 | C20 | H10 | 174.5° | 179.9° |
| C10 | C11 | C12 | H2 | 180.0° | 179.9° |
| C10 | C11 | C12 | C20 | 3.1° | 0.5° |
| C10 | C11 | C12 | N2 | 179.7° | 179.9° |
| C21 | C20 | C12 | C11 | 4.4° | 0.6° |
| C21 | C20 | C12 | H10 | 180.0° | 179.7° |
| C21 | C20 | C12 | N2 | 178.7° | 179.9° |
| C11 | C12 | C20 | N2 | 176.8° | 179.6° |
| C11 | C12 | N2 | C13 | 0.7° | 146.7° |
| C12 | C11 | C10 | H1 | 177.3° | 179.9° |
| C11 | C12 | C20 | H10 | 175.6° | 179.7° |
| C11 | C12 | N2 | H11 | 179.3° | 33.4° |
| C20 | C12 | N2 | C13 | 175.8° | 33.8° |
| C20 | C12 | C11 | H2 | 176.9° | 179.5° |
| C12 | C20 | C21 | H9 | 174.5° | 179.8° |
| C20 | C12 | N2 | H11 | 4.2° | 146.2° |
| C12 | N2 | C13 | O2 | 1.7° | 5.4° |
| C12 | N2 | C13 | H11 | 180.0° | 179.9° |
| C12 | N2 | C13 | C14 | 177.5° | 174.7° |
| N2 | C12 | C11 | H2 | 0.3° | 0.0° |
| N2 | C12 | C20 | H10 | 1.3° | 0.2° |
| O2 | C13 | N2 | C14 | 179.2° | 179.9° |
| O2 | C13 | C14 | C19 | 49.2° | 0.0° |
| O2 | C13 | C14 | C15 | 128.5° | 179.8° |
| O2 | C13 | N2 | H11 | 178.3° | 174.7° |
| N2 | C13 | C14 | C19 | 130.1° | 180.0° |
| N2 | C13 | C14 | C15 | 52.2° | 0.3° |
| C13 | C14 | C19 | C15 | 177.7° | 179.8° |
| C13 | C14 | C19 | C18 | 179.2° | 179.8° |
| C13 | C14 | C15 | C16 | 178.6° | 179.9° |
| C14 | C13 | N2 | H11 | 2.5° | 5.2° |
| C13 | C14 | C15 | H12 | 1.4° | 0.0° |
| C13 | C14 | C19 | CL1 | 0.8° | 0.0° |
| C14 | C19 | C18 | CL1 | 180.0° | 179.8° |
| C19 | C14 | C15 | C16 | 0.9° | 0.2° |
| C14 | C19 | C18 | C17 | 3.4° | 0.5° |
| C19 | C14 | C15 | H12 | 179.0° | 179.7° |
| C14 | C19 | C18 | H14 | 176.6° | 179.8° |
| C15 | C14 | C19 | C18 | 3.1° | 0.5° |
| C14 | C15 | C16 | H12 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 1.1° | 0.1° |
| C14 | C15 | C16 | N3 | 179.7° | 180.0° |
| C15 | C14 | C19 | CL1 | 176.9° | 179.8° |
| C19 | C18 | C17 | H14 | 180.0° | 179.7° |
| C19 | C18 | C17 | C16 | 1.5° | 0.3° |
| C19 | C18 | C17 | H13 | 178.5° | 179.8° |
| C15 | C16 | C17 | C18 | 0.8° | 0.0° |
| C15 | C16 | C17 | N3 | 179.2° | 179.9° |
| C15 | C16 | N3 | O4 | 1.4° | 180.0° |
| C15 | C16 | N3 | O3 | 178.3° | 0.1° |
| C15 | C16 | C17 | H13 | 179.2° | 179.9° |
| C18 | C17 | C16 | H13 | 180.0° | 180.0° |
| C18 | C17 | C16 | N3 | 180.0° | 180.0° |
| C17 | C18 | C19 | CL1 | 176.6° | 179.7° |
| C17 | C16 | N3 | O4 | 177.8° | 0.0° |
| C17 | C16 | N3 | O3 | 0.9° | 180.0° |
| C17 | C16 | C15 | H12 | 179.0° | 179.9° |
| C16 | C17 | C18 | H14 | 178.5° | 180.0° |
| C16 | N3 | O4 | O3 | 176.6° | 179.9° |
| N3 | C16 | C15 | H12 | 0.3° | 0.1° |
| N3 | C16 | C17 | H13 | 0.0° | 0.0° |
| H1 | C10 | C11 | H2 | 2.7° | 0.1° |
| H3 | C4 | C3 | H4 | 2.1° | 0.1° |
| H5 | C1 | H6 | H7 | 120.0° | 120.0° |
| H9 | C21 | C20 | H10 | 5.5° | 0.1° |
| H13 | C17 | C18 | H14 | 1.5° | 0.1° |
| H14 | C18 | C19 | CL1 | 3.4° | 0.0° |
