98L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C18 | doub | 1.38Å | 1.52Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.32Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.32Å | Aromatic |
| O1 | C16 | sing | 1.36Å | 1.41Å | |
| C16 | C15 | doub | 1.39Å | 1.53Å | Aromatic |
| C19 | C14 | doub | 1.38Å | 1.53Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.32Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.52Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.52Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.33Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.30Å | Aromatic |
| C14 | C13 | sing | 1.51Å | 1.53Å | |
| C5 | C7 | sing | 1.48Å | 1.51Å | |
| C5 | C6 | sing | 1.39Å | 1.51Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.32Å | Aromatic |
| N3 | C13 | sing | 1.47Å | 1.44Å | |
| N3 | C11 | sing | 1.38Å | 1.44Å | |
| C7 | C9 | sing | 1.46Å | 1.43Å | Aromatic |
| C7 | C12 | doub | 1.33Å | 1.36Å | Aromatic |
| C11 | C9 | doub | 1.42Å | 1.38Å | Aromatic |
| C11 | N2 | sing | 1.32Å | 1.33Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.41Å | Aromatic |
| C12 | S1 | sing | 1.75Å | 1.76Å | Aromatic |
| N2 | C10 | doub | 1.32Å | 1.34Å | Aromatic |
| C8 | S1 | sing | 1.76Å | 1.79Å | Aromatic |
| C8 | N1 | doub | 1.34Å | 1.30Å | Aromatic |
| C10 | N1 | sing | 1.31Å | 1.33Å | Aromatic |
| C10 | CL1 | sing | 1.74Å | 1.78Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | H12 | sing | 1.08Å | 1.08Å | |
| C3 | H13 | sing | 1.08Å | 1.08Å | |
| O1 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C17 | C16 | 120.0° | 119.9° |
| C17 | C18 | C19 | 120.1° | 120.1° |
| C18 | C17 | H7 | 120.0° | 120.1° |
| C17 | C18 | H10 | 119.9° | 119.9° |
| C17 | C16 | O1 | 120.6° | 120.1° |
| C17 | C16 | C15 | 119.8° | 119.9° |
| C16 | C17 | H7 | 120.0° | 120.0° |
| C18 | C19 | C14 | 119.5° | 120.1° |
| C19 | C18 | H10 | 119.9° | 120.0° |
| C18 | C19 | H11 | 120.3° | 120.0° |
| O1 | C16 | C15 | 119.7° | 120.0° |
| C16 | O1 | H14 | 109.5° | 114.0° |
| C16 | C15 | C14 | 120.5° | 120.0° |
| C16 | C15 | H6 | 119.8° | 120.0° |
| C19 | C14 | C15 | 120.1° | 120.0° |
| C19 | C14 | C13 | 120.0° | 120.0° |
| C14 | C19 | H11 | 120.2° | 119.9° |
| C2 | C3 | C4 | 117.6° | 120.1° |
| C3 | C2 | C1 | 120.8° | 120.3° |
| C3 | C2 | H12 | 119.6° | 119.9° |
| C2 | C3 | H13 | 121.2° | 119.9° |
| C3 | C4 | C5 | 121.1° | 119.9° |
| C3 | C4 | H2 | 119.4° | 120.1° |
| C4 | C3 | H13 | 121.2° | 119.9° |
| C2 | C1 | C6 | 121.7° | 120.1° |
| C2 | C1 | H8 | 119.2° | 120.0° |
| C1 | C2 | H12 | 119.6° | 119.8° |
| C4 | C5 | C7 | 114.9° | 120.2° |
| C4 | C5 | C6 | 120.8° | 119.7° |
| C5 | C4 | H2 | 119.4° | 120.0° |
| C15 | C14 | C13 | 120.0° | 120.0° |
| C14 | C15 | H6 | 119.7° | 120.0° |
| C14 | C13 | N3 | 105.6° | 109.5° |
| C14 | C13 | H4 | 110.5° | 109.5° |
| C14 | C13 | H5 | 110.4° | 109.4° |
| C7 | C5 | C6 | 124.1° | 120.1° |
| C5 | C7 | C9 | 125.4° | 122.8° |
| C5 | C7 | C12 | 117.0° | 122.8° |
| C5 | C6 | C1 | 117.8° | 119.9° |
| C5 | C6 | H3 | 121.1° | 120.1° |
| C1 | C6 | H3 | 121.1° | 120.0° |
| C6 | C1 | H8 | 119.1° | 119.9° |
| C13 | N3 | C11 | 118.4° | 119.9° |
| C13 | N3 | H1 | 107.2° | 120.0° |
| N3 | C13 | H4 | 110.4° | 109.5° |
| N3 | C13 | H5 | 110.4° | 109.5° |
| N3 | C11 | C9 | 120.1° | 120.5° |
| N3 | C11 | N2 | 119.6° | 120.6° |
| C11 | N3 | H1 | 107.2° | 120.0° |
| C9 | C7 | C12 | 117.3° | 114.4° |
| C7 | C9 | C11 | 135.6° | 130.3° |
| C7 | C9 | C8 | 106.9° | 112.1° |
| C7 | C12 | S1 | 112.2° | 111.3° |
| C7 | C12 | H9 | 123.9° | 124.3° |
| C9 | C11 | N2 | 120.2° | 119.0° |
| C11 | C9 | C8 | 117.5° | 117.6° |
| C11 | N2 | C10 | 117.1° | 121.2° |
| C9 | C8 | S1 | 115.3° | 109.9° |
| C9 | C8 | N1 | 122.8° | 119.1° |
| C12 | S1 | C8 | 88.2° | 92.4° |
| S1 | C12 | H9 | 123.9° | 124.4° |
| N2 | C10 | N1 | 126.5° | 122.1° |
| N2 | C10 | CL1 | 119.1° | 118.9° |
| S1 | C8 | N1 | 121.9° | 131.0° |
| C8 | N1 | C10 | 115.8° | 121.1° |
| N1 | C10 | CL1 | 114.4° | 119.0° |
| H4 | C13 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C17 | C16 | H7 | 180.0° | 179.2° |
| C17 | C18 | C19 | H10 | 180.0° | 179.2° |
| C18 | C17 | C16 | O1 | 179.8° | 179.5° |
| C18 | C17 | C16 | C15 | 0.1° | 0.5° |
| C17 | C18 | C19 | C14 | 0.9° | 0.6° |
| C17 | C18 | C19 | H11 | 179.1° | 180.0° |
| C16 | C17 | C18 | C19 | 0.4° | 0.8° |
| C17 | C16 | O1 | C15 | 179.9° | 180.0° |
| C17 | C16 | C15 | C14 | 0.4° | 0.0° |
| C17 | C16 | C15 | H6 | 179.6° | 179.7° |
| C16 | C17 | C18 | H10 | 179.6° | 180.0° |
| C17 | C16 | O1 | H14 | 180.0° | 90.0° |
| C18 | C19 | C14 | H11 | 180.0° | 179.4° |
| C18 | C19 | C14 | C15 | 1.3° | 0.1° |
| C18 | C19 | C14 | C13 | 179.3° | 180.0° |
| C19 | C18 | C17 | H7 | 179.6° | 180.0° |
| O1 | C16 | C15 | C14 | 179.5° | 180.0° |
| O1 | C16 | C15 | H6 | 0.5° | 0.3° |
| O1 | C16 | C17 | H7 | 0.2° | 0.3° |
| C16 | C15 | C14 | C19 | 1.0° | 0.2° |
| C16 | C15 | C14 | H6 | 180.0° | 179.7° |
| C16 | C15 | C14 | C13 | 179.6° | 179.7° |
| C15 | C16 | C17 | H7 | 179.9° | 179.7° |
| C15 | C16 | O1 | H14 | 0.1° | 90.0° |
| C19 | C14 | C15 | C13 | 179.4° | 180.0° |
| C19 | C14 | C13 | N3 | 23.8° | 90.0° |
| C19 | C14 | C13 | H4 | 143.2° | 150.0° |
| C19 | C14 | C13 | H5 | 95.5° | 30.0° |
| C19 | C14 | C15 | H6 | 179.0° | 179.9° |
| C14 | C19 | C18 | H10 | 179.1° | 179.8° |
| C2 | C3 | C4 | H13 | 180.0° | 179.5° |
| C3 | C2 | C1 | H12 | 180.0° | 179.8° |
| C2 | C3 | C4 | C5 | 1.0° | 0.5° |
| C3 | C2 | C1 | C6 | 1.1° | 0.3° |
| C2 | C3 | C4 | H2 | 179.0° | 179.7° |
| C3 | C2 | C1 | H8 | 178.9° | 179.8° |
| C4 | C3 | C2 | C1 | 0.1° | 0.5° |
| C3 | C4 | C5 | H2 | 180.0° | 179.7° |
| C3 | C4 | C5 | C7 | 177.6° | 179.8° |
| C3 | C4 | C5 | C6 | 2.8° | 0.2° |
| C4 | C3 | C2 | H12 | 179.9° | 179.7° |
| C2 | C1 | C6 | C5 | 2.7° | 0.0° |
| C2 | C1 | C6 | H8 | 180.0° | 179.9° |
| C2 | C1 | C6 | H3 | 177.3° | 179.9° |
| C1 | C2 | C3 | H13 | 179.9° | 179.9° |
| C4 | C5 | C7 | C6 | 174.6° | 180.0° |
| C4 | C5 | C6 | C1 | 3.6° | 0.0° |
| C4 | C5 | C7 | C9 | 62.6° | 121.8° |
| C4 | C5 | C7 | C12 | 111.4° | 58.2° |
| C4 | C5 | C6 | H3 | 176.4° | 180.0° |
| C5 | C4 | C3 | H13 | 179.0° | 180.0° |
| C15 | C14 | C13 | N3 | 156.7° | 90.0° |
| C15 | C14 | C13 | H4 | 37.3° | 30.0° |
| C15 | C14 | C13 | H5 | 83.9° | 150.0° |
| C15 | C14 | C19 | H11 | 178.7° | 179.5° |
| C14 | C13 | N3 | H4 | 119.4° | 120.0° |
| C14 | C13 | N3 | H5 | 119.4° | 119.9° |
| C14 | C13 | N3 | C11 | 130.3° | 180.0° |
| C14 | C13 | N3 | H1 | 9.0° | 0.0° |
| C14 | C13 | H4 | H5 | 121.8° | 120.0° |
| C13 | C14 | C15 | H6 | 0.4° | 0.0° |
| C13 | C14 | C19 | H11 | 0.7° | 0.5° |
| C7 | C5 | C6 | C1 | 178.0° | 180.0° |
| C5 | C7 | C9 | C12 | 174.0° | 180.0° |
| C5 | C7 | C9 | C11 | 4.9° | 0.0° |
| C5 | C7 | C9 | C8 | 175.7° | 180.0° |
| C5 | C7 | C12 | S1 | 176.8° | 180.0° |
| C7 | C5 | C4 | H2 | 2.4° | 0.1° |
| C7 | C5 | C6 | H3 | 2.0° | 0.0° |
| C5 | C7 | C12 | H9 | 3.2° | 0.0° |
| C5 | C6 | C1 | H3 | 180.0° | 180.0° |
| C6 | C5 | C7 | C9 | 122.8° | 58.1° |
| C6 | C5 | C7 | C12 | 63.2° | 121.9° |
| C6 | C5 | C4 | H2 | 177.3° | 180.0° |
| C5 | C6 | C1 | H8 | 177.3° | 179.9° |
| C6 | C1 | C2 | H12 | 178.9° | 180.0° |
| C13 | N3 | C11 | H1 | 121.3° | 180.0° |
| C13 | N3 | C11 | C9 | 168.2° | 174.2° |
| C13 | N3 | C11 | N2 | 10.6° | 5.8° |
| N3 | C13 | H4 | H5 | 121.8° | 120.0° |
| N3 | C11 | C9 | C7 | 0.1° | 0.0° |
| N3 | C11 | C9 | N2 | 178.8° | 179.9° |
| N3 | C11 | C9 | C8 | 179.2° | 179.9° |
| N3 | C11 | N2 | C10 | 179.2° | 180.0° |
| C11 | N3 | C13 | H4 | 110.3° | 60.0° |
| C11 | N3 | C13 | H5 | 11.0° | 60.1° |
| C7 | C9 | C11 | C8 | 179.3° | 180.0° |
| C7 | C9 | C11 | N2 | 179.0° | 179.9° |
| C9 | C7 | C12 | S1 | 2.3° | 0.1° |
| C7 | C9 | C8 | S1 | 0.4° | 0.0° |
| C7 | C9 | C8 | N1 | 179.1° | 180.0° |
| C9 | C7 | C12 | H9 | 177.7° | 180.0° |
| C12 | C7 | C9 | C11 | 178.8° | 180.0° |
| C12 | C7 | C9 | C8 | 1.8° | 0.1° |
| C7 | C12 | S1 | H9 | 180.0° | 179.9° |
| C7 | C12 | S1 | C8 | 1.6° | 0.0° |
| C9 | C11 | N2 | C10 | 0.4° | 0.0° |
| C11 | C9 | C8 | S1 | 179.9° | 180.0° |
| C11 | C9 | C8 | N1 | 0.4° | 0.0° |
| C9 | C11 | N3 | H1 | 70.5° | 5.9° |
| N2 | C11 | C9 | C8 | 0.4° | 0.0° |
| C11 | N2 | C10 | N1 | 0.4° | 0.0° |
| C11 | N2 | C10 | CL1 | 179.2° | 180.0° |
| N2 | C11 | N3 | H1 | 110.7° | 174.2° |
| C9 | C8 | S1 | C12 | 0.7° | 0.0° |
| C9 | C8 | S1 | N1 | 179.5° | 180.0° |
| C9 | C8 | N1 | C10 | 0.5° | 0.1° |
| C12 | S1 | C8 | N1 | 179.8° | 180.0° |
| N2 | C10 | N1 | C8 | 0.5° | 0.1° |
| N2 | C10 | N1 | CL1 | 179.7° | 180.0° |
| S1 | C8 | N1 | C10 | 179.9° | 180.0° |
| C8 | S1 | C12 | H9 | 178.4° | 180.0° |
| C8 | N1 | C10 | CL1 | 179.2° | 180.0° |
| H1 | N3 | C13 | H4 | 128.4° | 120.0° |
| H1 | N3 | C13 | H5 | 110.3° | 120.0° |
| H2 | C4 | C3 | H13 | 1.0° | 0.2° |
| H3 | C6 | C1 | H8 | 2.7° | 0.0° |
| H7 | C17 | C18 | H10 | 0.4° | 0.8° |
| H8 | C1 | C2 | H12 | 1.1° | 0.0° |
| H10 | C18 | C19 | H11 | 0.9° | 0.8° |
| H12 | C2 | C3 | H13 | 0.1° | 0.2° |
