SJL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C14 | sing | 1.51Å | 1.50Å | |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | N2 | sing | 1.32Å | 1.35Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| N2 | C10 | doub | 1.33Å | 1.35Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.48Å | 1.49Å | |
| C9 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.37Å | Aromatic |
| C8 | F | sing | 1.35Å | 1.36Å | |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | F1 | sing | 1.35Å | 1.35Å | |
| C17 | C6 | doub | 1.40Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.48Å | 1.48Å | |
| O | C18 | doub | 1.22Å | 1.22Å | |
| C18 | C5 | sing | 1.47Å | 1.46Å | |
| C18 | N3 | sing | 1.35Å | 1.38Å | |
| C5 | C4 | doub | 1.37Å | 1.35Å | |
| N4 | C22 | sing | 1.47Å | 1.48Å | |
| C21 | C22 | sing | 1.53Å | 1.51Å | |
| C21 | C20 | sing | 1.53Å | 1.52Å | |
| C19 | N3 | sing | 1.47Å | 1.47Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| N3 | C23 | sing | 1.37Å | 1.39Å | |
| C4 | C3 | sing | 1.41Å | 1.43Å | |
| C23 | C3 | doub | 1.41Å | 1.41Å | Aromatic |
| C23 | N5 | sing | 1.33Å | 1.34Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| N5 | C1 | doub | 1.32Å | 1.34Å | Aromatic |
| C2 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| C1 | N1 | sing | 1.33Å | 1.34Å | Aromatic |
| C1 | N | sing | 1.38Å | 1.34Å | |
| C | N | sing | 1.47Å | 1.45Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C19 | H3 | sing | 1.09Å | 1.10Å | |
| C19 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| N | H18 | sing | 0.97Å | 1.00Å | |
| C | H19 | sing | 1.09Å | 1.10Å | |
| C | H20 | sing | 1.09Å | 1.10Å | |
| C | H21 | sing | 1.09Å | 1.10Å | |
| C11 | H22 | sing | 1.08Å | 1.08Å | |
| N4 | H23 | sing | 1.01Å | 1.00Å | |
| N4 | H24 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C13 | 121.4° | 119.6° |
| C15 | C14 | N2 | 116.6° | 119.5° |
| C14 | C15 | H14 | 109.5° | 109.5° |
| C14 | C15 | H15 | 109.5° | 109.5° |
| C14 | C15 | H16 | 109.5° | 109.5° |
| C14 | C13 | C12 | 119.1° | 119.4° |
| C13 | C14 | N2 | 122.0° | 120.9° |
| C14 | C13 | H13 | 120.4° | 120.3° |
| C13 | C12 | C11 | 119.4° | 118.5° |
| C13 | C12 | H12 | 120.3° | 120.7° |
| C12 | C13 | H13 | 120.5° | 120.3° |
| C14 | N2 | C10 | 118.4° | 121.6° |
| C12 | C11 | C10 | 118.7° | 119.1° |
| C11 | C12 | H12 | 120.3° | 120.8° |
| C12 | C11 | H22 | 120.6° | 120.4° |
| N2 | C10 | C11 | 122.4° | 120.5° |
| N2 | C10 | C9 | 115.8° | 119.7° |
| C11 | C10 | C9 | 121.8° | 119.8° |
| C10 | C11 | H22 | 120.7° | 120.5° |
| C10 | C9 | C16 | 118.9° | 120.0° |
| C10 | C9 | C8 | 124.7° | 120.0° |
| C16 | C9 | C8 | 116.4° | 120.0° |
| C9 | C16 | C17 | 120.1° | 120.0° |
| C9 | C16 | H17 | 120.0° | 120.0° |
| C9 | C8 | F | 118.8° | 120.0° |
| C9 | C8 | C7 | 123.4° | 120.0° |
| C16 | C17 | F1 | 118.5° | 120.0° |
| C16 | C17 | C6 | 123.3° | 120.0° |
| C17 | C16 | H17 | 120.0° | 120.0° |
| F | C8 | C7 | 117.7° | 120.0° |
| C8 | C7 | C6 | 119.6° | 120.0° |
| C8 | C7 | H11 | 120.2° | 120.0° |
| F1 | C17 | C6 | 118.2° | 120.0° |
| C17 | C6 | C7 | 117.3° | 120.0° |
| C17 | C6 | C5 | 121.4° | 120.0° |
| C7 | C6 | C5 | 121.4° | 120.0° |
| C6 | C7 | H11 | 120.2° | 120.0° |
| C6 | C5 | C18 | 117.9° | 120.3° |
| C6 | C5 | C4 | 122.2° | 120.4° |
| O | C18 | C5 | 123.8° | 119.8° |
| O | C18 | N3 | 119.1° | 119.9° |
| C5 | C18 | N3 | 117.2° | 120.3° |
| C18 | C5 | C4 | 119.8° | 119.3° |
| C18 | N3 | C19 | 116.5° | 119.6° |
| C18 | N3 | C23 | 123.2° | 120.7° |
| C5 | C4 | C3 | 122.1° | 119.1° |
| C5 | C4 | H1 | 118.9° | 120.5° |
| N4 | C22 | C21 | 111.6° | 109.5° |
| N4 | C22 | H9 | 109.0° | 109.4° |
| N4 | C22 | H10 | 108.9° | 109.4° |
| C22 | N4 | H23 | 109.5° | 111.0° |
| C22 | N4 | H24 | 109.5° | 111.0° |
| C22 | C21 | C20 | 112.9° | 109.5° |
| C22 | C21 | H7 | 108.6° | 109.5° |
| C22 | C21 | H8 | 108.6° | 109.5° |
| C21 | C22 | H9 | 108.9° | 109.5° |
| C21 | C22 | H10 | 108.9° | 109.5° |
| C21 | C20 | C19 | 111.9° | 109.5° |
| C21 | C20 | H5 | 108.8° | 109.5° |
| C21 | C20 | H6 | 108.8° | 109.5° |
| C20 | C21 | H7 | 108.6° | 109.5° |
| C20 | C21 | H8 | 108.6° | 109.4° |
| N3 | C19 | C20 | 112.8° | 109.5° |
| C19 | N3 | C23 | 120.3° | 119.6° |
| N3 | C19 | H3 | 108.6° | 109.5° |
| N3 | C19 | H4 | 108.7° | 109.4° |
| C20 | C19 | H3 | 108.6° | 109.5° |
| C20 | C19 | H4 | 108.6° | 109.5° |
| C19 | C20 | H5 | 108.9° | 109.5° |
| C19 | C20 | H6 | 108.9° | 109.4° |
| N3 | C23 | C3 | 119.5° | 120.3° |
| N3 | C23 | N5 | 117.5° | 120.9° |
| C4 | C3 | C23 | 118.1° | 120.2° |
| C4 | C3 | C2 | 126.6° | 121.2° |
| C3 | C4 | H1 | 118.9° | 120.5° |
| C3 | C23 | N5 | 123.0° | 118.8° |
| C23 | C3 | C2 | 115.3° | 118.5° |
| C23 | N5 | C1 | 115.7° | 120.5° |
| C3 | C2 | N1 | 123.1° | 118.6° |
| C3 | C2 | H2 | 118.5° | 120.7° |
| N5 | C1 | N1 | 126.8° | 122.4° |
| N5 | C1 | N | 116.6° | 118.8° |
| C2 | N1 | C1 | 116.1° | 121.2° |
| N1 | C2 | H2 | 118.5° | 120.7° |
| N1 | C1 | N | 116.6° | 118.8° |
| C1 | N | C | 123.2° | 120.0° |
| C1 | N | H18 | 105.9° | 120.0° |
| C | N | H18 | 106.0° | 120.0° |
| N | C | H19 | 109.5° | 109.5° |
| N | C | H20 | 109.5° | 109.4° |
| N | C | H21 | 109.5° | 109.4° |
| H3 | C19 | H4 | 109.4° | 109.5° |
| H5 | C20 | H6 | 109.5° | 109.5° |
| H7 | C21 | H8 | 109.5° | 109.5° |
| H9 | C22 | H10 | 109.4° | 109.4° |
| H14 | C15 | H15 | 109.5° | 109.5° |
| H14 | C15 | H16 | 109.4° | 109.4° |
| H15 | C15 | H16 | 109.4° | 109.5° |
| H19 | C | H20 | 109.5° | 109.5° |
| H19 | C | H21 | 109.5° | 109.5° |
| H20 | C | H21 | 109.4° | 109.5° |
| H23 | N4 | H24 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C13 | N2 | 179.1° | 179.9° |
| C15 | C14 | C13 | C12 | 178.9° | 180.0° |
| C15 | C14 | N2 | C10 | 178.8° | 179.7° |
| C15 | C14 | C13 | H13 | 1.1° | 0.2° |
| C14 | C15 | H14 | H15 | 120.0° | 120.1° |
| C14 | C15 | H14 | H16 | 120.0° | 120.0° |
| C14 | C15 | H15 | H16 | 120.0° | 120.0° |
| C14 | C13 | C12 | H13 | 180.0° | 179.8° |
| C14 | C13 | C12 | C11 | 0.1° | 0.1° |
| C13 | C14 | N2 | C10 | 0.4° | 0.4° |
| C14 | C13 | C12 | H12 | 179.9° | 179.7° |
| C13 | C14 | C15 | H14 | 179.1° | 89.9° |
| C13 | C14 | C15 | H15 | 60.8° | 150.0° |
| C13 | C14 | C15 | H16 | 59.1° | 30.0° |
| C12 | C13 | C14 | N2 | 0.2° | 0.1° |
| C13 | C12 | C11 | H12 | 180.0° | 179.6° |
| C13 | C12 | C11 | C10 | 0.2° | 0.3° |
| C13 | C12 | C11 | H22 | 179.8° | 179.6° |
| C14 | N2 | C10 | C11 | 0.2° | 0.6° |
| C14 | N2 | C10 | C9 | 178.7° | 180.0° |
| N2 | C14 | C13 | H13 | 179.8° | 179.9° |
| N2 | C14 | C15 | H14 | 0.0° | 90.0° |
| N2 | C14 | C15 | H15 | 120.0° | 30.1° |
| N2 | C14 | C15 | H16 | 120.0° | 150.1° |
| C12 | C11 | C10 | N2 | 0.1° | 0.6° |
| C12 | C11 | C10 | H22 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 178.9° | 180.0° |
| C11 | C12 | C13 | H13 | 180.0° | 179.9° |
| N2 | C10 | C11 | C9 | 178.9° | 179.4° |
| N2 | C10 | C9 | C16 | 61.6° | 174.0° |
| N2 | C10 | C9 | C8 | 117.2° | 5.8° |
| N2 | C10 | C11 | H22 | 180.0° | 179.4° |
| C11 | C10 | C9 | C16 | 117.3° | 5.4° |
| C11 | C10 | C9 | C8 | 63.9° | 174.8° |
| C10 | C11 | C12 | H12 | 179.8° | 180.0° |
| C10 | C9 | C16 | C8 | 178.9° | 179.8° |
| C10 | C9 | C16 | C17 | 178.0° | 179.7° |
| C10 | C9 | C8 | F | 3.0° | 0.2° |
| C10 | C9 | C8 | C7 | 177.7° | 179.7° |
| C10 | C9 | C16 | H17 | 2.0° | 0.2° |
| C9 | C10 | C11 | H22 | 1.1° | 0.0° |
| C9 | C16 | C17 | H17 | 180.0° | 179.9° |
| C16 | C9 | C8 | F | 178.2° | 180.0° |
| C16 | C9 | C8 | C7 | 1.1° | 0.1° |
| C9 | C16 | C17 | F1 | 179.8° | 180.0° |
| C9 | C16 | C17 | C6 | 0.1° | 0.1° |
| C8 | C9 | C16 | C17 | 0.9° | 0.1° |
| C9 | C8 | F | C7 | 179.3° | 179.9° |
| C9 | C8 | C7 | C6 | 0.5° | 0.1° |
| C9 | C8 | C7 | H11 | 179.5° | 180.0° |
| C8 | C9 | C16 | H17 | 179.1° | 180.0° |
| C16 | C17 | F1 | C6 | 179.7° | 179.9° |
| C16 | C17 | C6 | C7 | 0.5° | 0.1° |
| C16 | C17 | C6 | C5 | 178.6° | 180.0° |
| F | C8 | C7 | C6 | 178.8° | 180.0° |
| F | C8 | C7 | H11 | 1.2° | 0.1° |
| C8 | C7 | C6 | C17 | 0.3° | 0.1° |
| C8 | C7 | C6 | H11 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 178.8° | 180.0° |
| F1 | C17 | C6 | C7 | 179.2° | 180.0° |
| F1 | C17 | C6 | C5 | 1.7° | 0.0° |
| F1 | C17 | C16 | H17 | 0.2° | 0.1° |
| C17 | C6 | C7 | C5 | 179.2° | 179.9° |
| C17 | C6 | C5 | C18 | 69.5° | 75.0° |
| C17 | C6 | C5 | C4 | 107.6° | 105.3° |
| C17 | C6 | C7 | H11 | 179.7° | 180.0° |
| C6 | C17 | C16 | H17 | 179.9° | 180.0° |
| C7 | C6 | C5 | C18 | 109.6° | 105.1° |
| C7 | C6 | C5 | C4 | 73.3° | 74.7° |
| C6 | C5 | C18 | O | 2.3° | 0.2° |
| C6 | C5 | C18 | C4 | 177.2° | 179.7° |
| C6 | C5 | C18 | N3 | 179.0° | 180.0° |
| C6 | C5 | C4 | C3 | 179.2° | 179.8° |
| C6 | C5 | C4 | H1 | 0.8° | 0.3° |
| C5 | C6 | C7 | H11 | 1.1° | 0.1° |
| O | C18 | C5 | N3 | 178.7° | 179.8° |
| O | C18 | C5 | C4 | 174.9° | 180.0° |
| O | C18 | N3 | C19 | 3.2° | 0.2° |
| O | C18 | N3 | C23 | 176.0° | 180.0° |
| C5 | C18 | N3 | C19 | 178.0° | 180.0° |
| C5 | C18 | N3 | C23 | 2.8° | 0.2° |
| C18 | C5 | C4 | C3 | 2.1° | 0.0° |
| C18 | C5 | C4 | H1 | 177.9° | 180.0° |
| N3 | C18 | C5 | C4 | 3.9° | 0.2° |
| C18 | N3 | C19 | C23 | 179.2° | 179.8° |
| C18 | N3 | C19 | C20 | 93.8° | 90.0° |
| C18 | N3 | C23 | C3 | 0.0° | 0.0° |
| C18 | N3 | C23 | N5 | 179.9° | 179.9° |
| C18 | N3 | C19 | H3 | 26.7° | 30.0° |
| C18 | N3 | C19 | H4 | 145.7° | 149.9° |
| C5 | C4 | C3 | H1 | 180.0° | 180.0° |
| C5 | C4 | C3 | C23 | 0.8° | 0.2° |
| C5 | C4 | C3 | C2 | 180.0° | 180.0° |
| N4 | C22 | C21 | H9 | 120.3° | 120.0° |
| N4 | C22 | C21 | H10 | 120.3° | 120.0° |
| N4 | C22 | C21 | C20 | 176.9° | 180.0° |
| N4 | C22 | C21 | H7 | 56.4° | 60.0° |
| N4 | C22 | C21 | H8 | 62.6° | 60.0° |
| N4 | C22 | H9 | H10 | 119.0° | 119.9° |
| C22 | N4 | H23 | H24 | 120.0° | 124.0° |
| C22 | C21 | C20 | H7 | 120.5° | 120.0° |
| C22 | C21 | C20 | H8 | 120.5° | 120.0° |
| C22 | C21 | C20 | C19 | 170.0° | 180.0° |
| C22 | C21 | C20 | H5 | 49.7° | 60.0° |
| C22 | C21 | C20 | H6 | 69.6° | 60.1° |
| C22 | C21 | H7 | H8 | 118.4° | 120.0° |
| C21 | C22 | H9 | H10 | 119.0° | 120.0° |
| C21 | C22 | N4 | H23 | 180.0° | 56.0° |
| C21 | C22 | N4 | H24 | 60.0° | 180.0° |
| C21 | C20 | C19 | N3 | 69.4° | 180.0° |
| C21 | C20 | C19 | H5 | 120.4° | 120.1° |
| C21 | C20 | C19 | H6 | 120.4° | 120.0° |
| C21 | C20 | C19 | H3 | 51.1° | 60.1° |
| C21 | C20 | C19 | H4 | 170.1° | 60.0° |
| C21 | C20 | H5 | H6 | 118.8° | 120.0° |
| C20 | C21 | H7 | H8 | 118.5° | 120.0° |
| C20 | C21 | C22 | H9 | 62.8° | 60.0° |
| C20 | C21 | C22 | H10 | 56.5° | 60.0° |
| N3 | C19 | C20 | H3 | 120.5° | 120.0° |
| N3 | C19 | C20 | H4 | 120.5° | 120.0° |
| C19 | N3 | C23 | C3 | 179.1° | 179.8° |
| C19 | N3 | C23 | N5 | 0.8° | 0.3° |
| N3 | C19 | H3 | H4 | 118.5° | 120.0° |
| N3 | C19 | C20 | H5 | 51.0° | 59.9° |
| N3 | C19 | C20 | H6 | 170.2° | 60.0° |
| C20 | C19 | N3 | C23 | 87.0° | 89.8° |
| C20 | C19 | H3 | H4 | 118.5° | 120.1° |
| C19 | C20 | H5 | H6 | 118.9° | 119.9° |
| C19 | C20 | C21 | H7 | 69.5° | 60.0° |
| C19 | C20 | C21 | H8 | 49.5° | 60.0° |
| N3 | C23 | C3 | C4 | 1.9° | 0.2° |
| N3 | C23 | C3 | N5 | 179.9° | 179.9° |
| N3 | C23 | C3 | C2 | 178.8° | 180.0° |
| N3 | C23 | N5 | C1 | 179.7° | 180.0° |
| C23 | N3 | C19 | H3 | 152.5° | 150.3° |
| C23 | N3 | C19 | H4 | 33.5° | 30.3° |
| C4 | C3 | C23 | C2 | 179.3° | 179.8° |
| C4 | C3 | C23 | N5 | 178.2° | 179.7° |
| C4 | C3 | C2 | N1 | 178.1° | 180.0° |
| C4 | C3 | C2 | H2 | 1.9° | 0.0° |
| C3 | C23 | N5 | C1 | 0.3° | 0.0° |
| C23 | C3 | C2 | N1 | 1.2° | 0.2° |
| C23 | C3 | C4 | H1 | 179.2° | 179.8° |
| C23 | C3 | C2 | H2 | 178.8° | 179.8° |
| N5 | C23 | C3 | C2 | 1.2° | 0.1° |
| C23 | N5 | C1 | N1 | 0.8° | 0.3° |
| C23 | N5 | C1 | N | 178.8° | 180.0° |
| C3 | C2 | N1 | H2 | 180.0° | 180.0° |
| C3 | C2 | N1 | C1 | 0.3° | 0.6° |
| C2 | C3 | C4 | H1 | 0.0° | 0.0° |
| N5 | C1 | N1 | C2 | 0.7° | 0.6° |
| N5 | C1 | N1 | N | 179.6° | 179.7° |
| N5 | C1 | N | C | 1.5° | 180.0° |
| N5 | C1 | N | H18 | 123.5° | 0.1° |
| C2 | N1 | C1 | N | 178.8° | 179.7° |
| N1 | C1 | N | C | 178.8° | 0.2° |
| C1 | N1 | C2 | H2 | 179.7° | 179.5° |
| N1 | C1 | N | H18 | 56.9° | 179.7° |
| C1 | N | C | H18 | 121.9° | 179.9° |
| C1 | N | C | H19 | 180.0° | 180.0° |
| C1 | N | C | H20 | 60.0° | 60.0° |
| C1 | N | C | H21 | 60.0° | 60.0° |
| N | C | H19 | H20 | 120.0° | 120.0° |
| N | C | H19 | H21 | 120.0° | 120.0° |
| N | C | H20 | H21 | 120.0° | 119.9° |
| H3 | C19 | C20 | H5 | 171.5° | 60.0° |
| H3 | C19 | C20 | H6 | 69.3° | 180.0° |
| H4 | C19 | C20 | H5 | 69.6° | 180.0° |
| H4 | C19 | C20 | H6 | 49.7° | 60.0° |
| H5 | C20 | C21 | H7 | 170.1° | 180.0° |
| H5 | C20 | C21 | H8 | 70.9° | 60.0° |
| H6 | C20 | C21 | H7 | 50.9° | 59.9° |
| H6 | C20 | C21 | H8 | 169.9° | 180.0° |
| H7 | C21 | C22 | H9 | 176.7° | 180.0° |
| H7 | C21 | C22 | H10 | 64.0° | 60.0° |
| H8 | C21 | C22 | H9 | 57.7° | 60.0° |
| H8 | C21 | C22 | H10 | 177.0° | 180.0° |
| H9 | C22 | N4 | H23 | 59.7° | 64.0° |
| H9 | C22 | N4 | H24 | 60.4° | 60.0° |
| H10 | C22 | N4 | H23 | 59.7° | 176.0° |
| H10 | C22 | N4 | H24 | 179.7° | 60.0° |
| H12 | C12 | C13 | H13 | 0.1° | 0.4° |
| H12 | C12 | C11 | H22 | 0.2° | 0.0° |
| H14 | C15 | H15 | H16 | 119.9° | 119.9° |
| H18 | N | C | H19 | 58.1° | 0.1° |
| H18 | N | C | H20 | 178.1° | 119.9° |
| H18 | N | C | H21 | 61.9° | 120.1° |
| H19 | C | H20 | H21 | 120.0° | 120.0° |
