L91
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | S1 | doub | 1.42Å | 1.43Å | |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | S1 | sing | 1.81Å | 1.75Å | |
| S1 | C18 | sing | 1.76Å | 1.78Å | |
| S1 | O2 | doub | 1.42Å | 1.43Å | |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C8 | doub | 1.39Å | 1.41Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | N3 | sing | 1.40Å | 1.42Å | |
| N3 | C5 | sing | 1.39Å | 1.44Å | |
| O1 | C6 | doub | 1.22Å | 1.22Å | |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C1 | sing | 1.41Å | 1.42Å | Aromatic |
| C10 | N5 | doub | 1.32Å | 1.33Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C1 | sing | 1.47Å | 1.50Å | |
| C6 | N2 | sing | 1.35Å | 1.33Å | |
| F1 | C11 | sing | 1.35Å | 1.35Å | |
| N5 | C9 | sing | 1.32Å | 1.34Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.37Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | N2 | sing | 1.47Å | 1.45Å | |
| C3 | N4 | sing | 1.39Å | 1.38Å | |
| C3 | N1 | doub | 1.33Å | 1.33Å | Aromatic |
| C9 | N4 | sing | 1.39Å | 1.37Å | |
| C9 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | N1 | sing | 1.32Å | 1.33Å | Aromatic |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| N2 | H3 | sing | 0.97Å | 1.00Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| N3 | H7 | sing | 0.97Å | 1.00Å | |
| N4 | H8 | sing | 0.97Å | 1.00Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | S1 | C19 | 108.2° | 110.5° |
| O3 | S1 | C18 | 108.1° | 104.3° |
| O3 | S1 | O2 | 118.0° | 121.0° |
| C16 | C17 | C18 | 119.7° | 120.1° |
| C17 | C16 | C15 | 120.4° | 120.2° |
| C16 | C17 | H15 | 120.2° | 120.0° |
| C17 | C16 | H14 | 119.8° | 119.9° |
| C17 | C18 | S1 | 116.3° | 120.0° |
| C17 | C18 | C8 | 120.6° | 119.9° |
| C18 | C17 | H15 | 120.2° | 119.9° |
| C19 | S1 | C18 | 106.1° | 104.4° |
| C19 | S1 | O2 | 108.5° | 110.5° |
| S1 | C19 | H17 | 109.5° | 109.5° |
| S1 | C19 | H18 | 109.5° | 109.5° |
| S1 | C19 | H16 | 109.5° | 109.5° |
| C18 | S1 | O2 | 107.3° | 104.3° |
| S1 | C18 | C8 | 122.0° | 120.1° |
| C16 | C15 | C14 | 120.4° | 120.1° |
| C15 | C16 | H14 | 119.8° | 119.9° |
| C16 | C15 | H13 | 119.8° | 120.0° |
| C18 | C8 | C14 | 118.3° | 119.8° |
| C18 | C8 | N3 | 120.4° | 120.1° |
| C15 | C14 | C8 | 120.4° | 119.9° |
| C14 | C15 | H13 | 119.8° | 119.9° |
| C15 | C14 | H12 | 119.8° | 120.1° |
| C14 | C8 | N3 | 121.3° | 120.1° |
| C8 | C14 | H12 | 119.8° | 120.0° |
| C8 | N3 | C5 | 131.1° | 120.0° |
| C8 | N3 | H7 | 114.5° | 120.0° |
| N3 | C5 | C4 | 121.9° | 120.9° |
| N3 | C5 | C1 | 120.7° | 120.9° |
| C5 | N3 | H7 | 114.4° | 120.0° |
| O1 | C6 | C1 | 120.1° | 120.0° |
| O1 | C6 | N2 | 121.8° | 120.0° |
| C4 | C5 | C1 | 117.4° | 118.2° |
| C5 | C4 | C3 | 119.9° | 119.2° |
| C5 | C4 | H2 | 120.1° | 120.4° |
| C5 | C1 | C6 | 121.1° | 120.5° |
| C5 | C1 | C2 | 117.8° | 118.9° |
| N5 | C10 | C11 | 121.7° | 120.8° |
| C10 | N5 | C9 | 118.0° | 121.6° |
| N5 | C10 | H9 | 119.1° | 119.6° |
| C10 | C11 | F1 | 120.3° | 120.3° |
| C10 | C11 | C12 | 120.7° | 119.3° |
| C11 | C10 | H9 | 119.2° | 119.6° |
| C4 | C3 | N4 | 125.2° | 119.5° |
| C4 | C3 | N1 | 122.8° | 121.0° |
| C3 | C4 | H2 | 120.1° | 120.4° |
| C1 | C6 | N2 | 118.1° | 120.0° |
| C6 | C1 | C2 | 121.0° | 120.6° |
| C6 | N2 | C7 | 121.9° | 120.0° |
| C6 | N2 | H3 | 119.1° | 120.0° |
| F1 | C11 | C12 | 118.7° | 120.4° |
| N5 | C9 | N4 | 117.3° | 119.7° |
| N5 | C9 | C13 | 123.0° | 120.7° |
| C11 | C12 | C13 | 118.1° | 118.4° |
| C11 | C12 | H10 | 121.0° | 120.8° |
| C1 | C2 | N1 | 124.5° | 120.7° |
| C1 | C2 | H1 | 117.8° | 119.6° |
| C7 | N2 | H3 | 119.0° | 120.0° |
| N2 | C7 | H6 | 109.5° | 109.4° |
| N2 | C7 | H5 | 109.5° | 109.5° |
| N2 | C7 | H4 | 109.4° | 109.5° |
| N4 | C3 | N1 | 112.1° | 119.5° |
| C3 | N4 | C9 | 132.6° | 120.0° |
| C3 | N4 | H8 | 113.7° | 120.0° |
| C3 | N1 | C2 | 117.6° | 122.1° |
| N4 | C9 | C13 | 119.7° | 119.7° |
| C9 | N4 | H8 | 113.7° | 119.9° |
| C9 | C13 | C12 | 118.5° | 119.2° |
| C9 | C13 | H11 | 120.8° | 120.4° |
| C12 | C13 | H11 | 120.8° | 120.4° |
| C13 | C12 | H10 | 121.0° | 120.8° |
| N1 | C2 | H1 | 117.8° | 119.7° |
| H17 | C19 | H18 | 109.5° | 109.4° |
| H17 | C19 | H16 | 109.5° | 109.5° |
| H18 | C19 | H16 | 109.5° | 109.4° |
| H6 | C7 | H5 | 109.5° | 109.5° |
| H6 | C7 | H4 | 109.5° | 109.5° |
| H5 | C7 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | S1 | C18 | C17 | 4.0° | 0.8° |
| O3 | S1 | C19 | C18 | 115.8° | 111.7° |
| O3 | S1 | C19 | O2 | 129.2° | 136.7° |
| O3 | S1 | C18 | O2 | 128.3° | 127.9° |
| O3 | S1 | C18 | C8 | 172.1° | 178.9° |
| O3 | S1 | C19 | H17 | 180.0° | 171.7° |
| O3 | S1 | C19 | H18 | 60.0° | 68.4° |
| O3 | S1 | C19 | H16 | 60.0° | 51.6° |
| C16 | C17 | C18 | H15 | 180.0° | 180.0° |
| C16 | C17 | C18 | S1 | 163.9° | 179.7° |
| C17 | C16 | C15 | H14 | 180.0° | 179.9° |
| C16 | C17 | C18 | C8 | 4.3° | 0.0° |
| C17 | C16 | C15 | C14 | 0.8° | 0.0° |
| C17 | C16 | C15 | H13 | 179.3° | 180.0° |
| C17 | C18 | S1 | C19 | 119.9° | 115.3° |
| C17 | C18 | S1 | C8 | 168.1° | 179.7° |
| C17 | C18 | S1 | O2 | 124.2° | 128.7° |
| C18 | C17 | C16 | C15 | 0.8° | 0.0° |
| C17 | C18 | C8 | C14 | 6.1° | 0.0° |
| C17 | C18 | C8 | N3 | 175.9° | 180.0° |
| C18 | C17 | C16 | H14 | 179.1° | 179.9° |
| C19 | S1 | C18 | O2 | 115.9° | 116.0° |
| C19 | S1 | C18 | C8 | 72.0° | 65.0° |
| S1 | C19 | H17 | H18 | 120.0° | 120.0° |
| S1 | C19 | H17 | H16 | 120.0° | 120.0° |
| S1 | C19 | H18 | H16 | 120.0° | 120.0° |
| S1 | C18 | C8 | C14 | 161.4° | 179.7° |
| S1 | C18 | C8 | N3 | 16.6° | 0.3° |
| S1 | C18 | C17 | H15 | 16.1° | 0.3° |
| C18 | S1 | C19 | H17 | 64.2° | 60.0° |
| C18 | S1 | C19 | H18 | 175.8° | 180.0° |
| C18 | S1 | C19 | H16 | 55.8° | 60.0° |
| O2 | S1 | C18 | C8 | 43.8° | 51.1° |
| O2 | S1 | C19 | H17 | 50.8° | 51.6° |
| O2 | S1 | C19 | H18 | 69.2° | 68.4° |
| O2 | S1 | C19 | H16 | 170.8° | 171.7° |
| C16 | C15 | C14 | H13 | 180.0° | 180.0° |
| C16 | C15 | C14 | C8 | 1.1° | 0.0° |
| C15 | C16 | C17 | H15 | 179.2° | 180.0° |
| C16 | C15 | C14 | H12 | 178.9° | 180.0° |
| C18 | C8 | C14 | C15 | 4.5° | 0.0° |
| C18 | C8 | C14 | N3 | 178.0° | 180.0° |
| C18 | C8 | N3 | C5 | 144.8° | 177.3° |
| C8 | C18 | C17 | H15 | 175.7° | 180.0° |
| C18 | C8 | N3 | H7 | 35.2° | 2.8° |
| C18 | C8 | C14 | H12 | 175.5° | 180.0° |
| C15 | C14 | C8 | H12 | 180.0° | 180.0° |
| C15 | C14 | C8 | N3 | 177.5° | 180.0° |
| C14 | C15 | C16 | H14 | 179.3° | 179.9° |
| C14 | C8 | N3 | C5 | 37.3° | 2.7° |
| C8 | C14 | C15 | H13 | 178.8° | 180.0° |
| C14 | C8 | N3 | H7 | 142.8° | 177.2° |
| C8 | N3 | C5 | H7 | 180.0° | 180.0° |
| C8 | N3 | C5 | C4 | 1.2° | 98.8° |
| C8 | N3 | C5 | C1 | 176.7° | 81.2° |
| N3 | C8 | C14 | H12 | 2.5° | 0.0° |
| N3 | C5 | C4 | C1 | 178.0° | 180.0° |
| N3 | C5 | C4 | C3 | 178.4° | 179.9° |
| N3 | C5 | C1 | C6 | 4.2° | 0.2° |
| N3 | C5 | C1 | C2 | 179.5° | 180.0° |
| N3 | C5 | C4 | H2 | 1.6° | 0.0° |
| O1 | C6 | C1 | C5 | 13.0° | 3.5° |
| O1 | C6 | C1 | N2 | 179.7° | 180.0° |
| O1 | C6 | C1 | C2 | 162.2° | 176.8° |
| O1 | C6 | N2 | C7 | 16.4° | 0.0° |
| O1 | C6 | N2 | H3 | 163.6° | 180.0° |
| C5 | C4 | C3 | H2 | 180.0° | 180.0° |
| C4 | C5 | C1 | C6 | 173.8° | 179.8° |
| C4 | C5 | C1 | C2 | 1.5° | 0.0° |
| C5 | C4 | C3 | N4 | 178.1° | 180.0° |
| C5 | C4 | C3 | N1 | 2.3° | 0.1° |
| C4 | C5 | N3 | H7 | 178.8° | 81.2° |
| C1 | C5 | C4 | C3 | 3.6° | 0.0° |
| C5 | C1 | C6 | C2 | 175.2° | 179.8° |
| C5 | C1 | C6 | N2 | 166.6° | 176.5° |
| C5 | C1 | C2 | N1 | 2.1° | 0.1° |
| C5 | C1 | C2 | H1 | 177.9° | 180.0° |
| C1 | C5 | C4 | H2 | 176.4° | 180.0° |
| C1 | C5 | N3 | H7 | 3.3° | 98.8° |
| N5 | C10 | C11 | H9 | 180.0° | 179.7° |
| N5 | C10 | C11 | F1 | 171.7° | 179.8° |
| N5 | C10 | C11 | C12 | 2.3° | 0.3° |
| C10 | N5 | C9 | N4 | 177.5° | 180.0° |
| C10 | N5 | C9 | C13 | 0.7° | 0.0° |
| C10 | C11 | F1 | C12 | 174.1° | 180.0° |
| C11 | C10 | N5 | C9 | 1.5° | 0.2° |
| C10 | C11 | C12 | C13 | 2.1° | 0.1° |
| C10 | C11 | C12 | H10 | 177.9° | 180.0° |
| C4 | C3 | N4 | N1 | 179.6° | 179.9° |
| C4 | C3 | N4 | C9 | 5.8° | 173.7° |
| C4 | C3 | N1 | C2 | 1.2° | 0.0° |
| C4 | C3 | N4 | H8 | 174.2° | 6.3° |
| C1 | C6 | N2 | C7 | 164.0° | 180.0° |
| C6 | C1 | C2 | N1 | 177.4° | 179.7° |
| C6 | C1 | C2 | H1 | 2.6° | 0.2° |
| C1 | C6 | N2 | H3 | 16.0° | 0.0° |
| N2 | C6 | C1 | C2 | 18.2° | 3.3° |
| C6 | N2 | C7 | H3 | 180.0° | 180.0° |
| C6 | N2 | C7 | H6 | 180.0° | 180.0° |
| C6 | N2 | C7 | H5 | 60.0° | 60.0° |
| C6 | N2 | C7 | H4 | 60.0° | 60.0° |
| F1 | C11 | C12 | C13 | 171.9° | 180.0° |
| F1 | C11 | C12 | H10 | 8.1° | 0.0° |
| F1 | C11 | C10 | H9 | 8.4° | 0.0° |
| N5 | C9 | N4 | C3 | 1.0° | 161.9° |
| N5 | C9 | N4 | C13 | 178.3° | 180.0° |
| N5 | C9 | C13 | C12 | 0.7° | 0.2° |
| N5 | C9 | C13 | H11 | 179.3° | 180.0° |
| N5 | C9 | N4 | H8 | 179.0° | 18.2° |
| C9 | N5 | C10 | H9 | 178.5° | 180.0° |
| C11 | C12 | C13 | C9 | 1.4° | 0.2° |
| C11 | C12 | C13 | H10 | 180.0° | 180.0° |
| C11 | C12 | C13 | H11 | 178.6° | 180.0° |
| C12 | C11 | C10 | H9 | 177.7° | 180.0° |
| C1 | C2 | N1 | C3 | 3.5° | 0.0° |
| C1 | C2 | N1 | H1 | 180.0° | 180.0° |
| N2 | C7 | H6 | H5 | 120.0° | 120.0° |
| N2 | C7 | H6 | H4 | 120.0° | 120.0° |
| N2 | C7 | H5 | H4 | 120.0° | 120.0° |
| C3 | N4 | C9 | H8 | 180.0° | 180.0° |
| C3 | N4 | C9 | C13 | 177.3° | 18.1° |
| N4 | C3 | N1 | C2 | 178.4° | 179.9° |
| N4 | C3 | C4 | H2 | 1.9° | 0.1° |
| N1 | C3 | N4 | C9 | 174.6° | 6.4° |
| C3 | N1 | C2 | H1 | 176.5° | 180.0° |
| N1 | C3 | C4 | H2 | 177.7° | 180.0° |
| N1 | C3 | N4 | H8 | 5.5° | 173.6° |
| N4 | C9 | C13 | C12 | 177.5° | 179.8° |
| N4 | C9 | C13 | H11 | 2.5° | 0.0° |
| C9 | C13 | C12 | H11 | 180.0° | 179.8° |
| C9 | C13 | C12 | H10 | 178.6° | 179.8° |
| C13 | C9 | N4 | H8 | 2.7° | 161.9° |
| H11 | C13 | C12 | H10 | 1.4° | 0.0° |
| H15 | C17 | C16 | H14 | 0.9° | 0.1° |
| H14 | C16 | C15 | H13 | 0.7° | 0.1° |
| H13 | C15 | C14 | H12 | 1.1° | 0.0° |
| H17 | C19 | H18 | H16 | 120.0° | 120.0° |
| H3 | N2 | C7 | H6 | 0.0° | 0.0° |
| H3 | N2 | C7 | H5 | 120.0° | 120.0° |
| H3 | N2 | C7 | H4 | 120.0° | 120.0° |
| H6 | C7 | H5 | H4 | 120.0° | 120.0° |
