JS3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O8 | C1 | doub | 1.22Å | 1.22Å | |
| C26 | C24 | sing | 1.51Å | 1.50Å | |
| C24 | N23 | sing | 1.31Å | 1.37Å | Aromatic |
| C24 | C20 | doub | 1.36Å | 1.50Å | Aromatic |
| N23 | C22 | doub | 1.30Å | 1.36Å | Aromatic |
| C1 | C20 | sing | 1.46Å | 1.49Å | |
| C1 | N9 | sing | 1.35Å | 1.34Å | |
| C20 | S21 | sing | 1.76Å | 1.73Å | Aromatic |
| C11 | C12 | doub | 1.36Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.41Å | 1.39Å | Aromatic |
| C22 | S21 | sing | 1.71Å | 1.73Å | Aromatic |
| C22 | CL1 | sing | 1.74Å | 1.84Å | |
| N9 | C10 | sing | 1.40Å | 1.36Å | |
| C10 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C19 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.42Å | 1.48Å | Aromatic |
| C19 | C18 | sing | 1.36Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | C16 | doub | 1.41Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.36Å | 1.39Å | Aromatic |
| N9 | H1 | sing | 0.97Å | 1.00Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| C26 | H9 | sing | 1.09Å | 1.10Å | |
| C26 | H10 | sing | 1.09Å | 1.10Å | |
| C26 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O8 | C1 | C20 | 118.3° | 120.0° |
| O8 | C1 | N9 | 124.7° | 120.0° |
| C26 | C24 | N23 | 124.1° | 122.9° |
| C26 | C24 | C20 | 124.9° | 122.9° |
| C24 | C26 | H9 | 109.5° | 109.5° |
| C24 | C26 | H10 | 109.5° | 109.5° |
| C24 | C26 | H11 | 109.5° | 109.5° |
| N23 | C24 | C20 | 111.0° | 114.2° |
| C24 | N23 | C22 | 112.9° | 117.3° |
| C24 | C20 | C1 | 129.0° | 126.1° |
| C24 | C20 | S21 | 110.7° | 107.7° |
| N23 | C22 | S21 | 115.5° | 110.4° |
| N23 | C22 | CL1 | 122.2° | 124.8° |
| C20 | C1 | N9 | 116.9° | 120.0° |
| C1 | C20 | S21 | 120.3° | 126.1° |
| C1 | N9 | C10 | 127.5° | 120.0° |
| C1 | N9 | H1 | 116.3° | 120.0° |
| C20 | S21 | C22 | 89.9° | 90.3° |
| C12 | C11 | C10 | 122.2° | 120.9° |
| C11 | C12 | C13 | 119.4° | 119.9° |
| C12 | C11 | H2 | 118.9° | 119.5° |
| C11 | C12 | H3 | 120.3° | 120.0° |
| C11 | C10 | N9 | 122.5° | 119.6° |
| C11 | C10 | C15 | 120.0° | 120.7° |
| C10 | C11 | H2 | 118.9° | 119.6° |
| C12 | C13 | C19 | 121.5° | 121.1° |
| C12 | C13 | C14 | 118.9° | 119.5° |
| C13 | C12 | H3 | 120.3° | 120.1° |
| S21 | C22 | CL1 | 122.3° | 124.8° |
| N9 | C10 | C15 | 117.6° | 119.7° |
| C10 | N9 | H1 | 116.2° | 120.0° |
| C10 | C15 | C14 | 120.0° | 119.5° |
| C10 | C15 | H4 | 120.0° | 120.2° |
| C19 | C13 | C14 | 119.6° | 119.3° |
| C13 | C19 | C18 | 119.3° | 119.7° |
| C13 | C19 | H8 | 120.3° | 120.2° |
| C13 | C14 | C15 | 119.6° | 119.4° |
| C13 | C14 | C16 | 119.1° | 119.3° |
| C19 | C18 | C17 | 121.0° | 121.0° |
| C19 | C18 | H7 | 119.5° | 119.5° |
| C18 | C19 | H8 | 120.3° | 120.1° |
| C15 | C14 | C16 | 121.3° | 121.2° |
| C14 | C15 | H4 | 120.0° | 120.3° |
| C14 | C16 | C17 | 119.4° | 119.7° |
| C14 | C16 | H5 | 120.3° | 120.1° |
| C18 | C17 | C16 | 121.6° | 121.0° |
| C18 | C17 | H6 | 119.2° | 119.5° |
| C17 | C18 | H7 | 119.5° | 119.5° |
| C17 | C16 | H5 | 120.3° | 120.2° |
| C16 | C17 | H6 | 119.2° | 119.5° |
| H9 | C26 | H10 | 109.4° | 109.5° |
| H9 | C26 | H11 | 109.5° | 109.4° |
| H10 | C26 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O8 | C1 | C20 | C24 | 50.5° | 0.0° |
| O8 | C1 | C20 | N9 | 178.8° | 179.7° |
| O8 | C1 | C20 | S21 | 130.1° | 179.7° |
| O8 | C1 | N9 | C10 | 10.6° | 4.9° |
| O8 | C1 | N9 | H1 | 169.3° | 175.1° |
| C26 | C24 | N23 | C20 | 179.8° | 179.5° |
| C26 | C24 | N23 | C22 | 180.0° | 180.0° |
| C26 | C24 | C20 | C1 | 0.5° | 0.2° |
| C26 | C24 | C20 | S21 | 180.0° | 180.0° |
| C24 | C26 | H9 | H10 | 120.0° | 120.0° |
| C24 | C26 | H9 | H11 | 120.0° | 120.0° |
| C24 | C26 | H10 | H11 | 120.0° | 120.0° |
| N23 | C24 | C20 | C1 | 179.7° | 179.7° |
| N23 | C24 | C20 | S21 | 0.3° | 0.5° |
| C24 | N23 | C22 | S21 | 0.0° | 0.3° |
| C24 | N23 | C22 | CL1 | 179.9° | 179.7° |
| N23 | C24 | C26 | H9 | 0.0° | 90.0° |
| N23 | C24 | C26 | H10 | 120.0° | 150.0° |
| N23 | C24 | C26 | H11 | 120.0° | 30.0° |
| C20 | C24 | N23 | C22 | 0.2° | 0.5° |
| C24 | C20 | C1 | S21 | 179.4° | 179.7° |
| C24 | C20 | C1 | N9 | 128.4° | 179.7° |
| C24 | C20 | S21 | C22 | 0.2° | 0.3° |
| C20 | C24 | C26 | H9 | 179.8° | 90.5° |
| C20 | C24 | C26 | H10 | 60.3° | 29.5° |
| C20 | C24 | C26 | H11 | 59.7° | 149.5° |
| N23 | C22 | S21 | C20 | 0.1° | 0.0° |
| N23 | C22 | S21 | CL1 | 179.9° | 180.0° |
| C1 | C20 | S21 | C22 | 179.7° | 180.0° |
| C20 | C1 | N9 | C10 | 170.6° | 175.5° |
| C20 | C1 | N9 | H1 | 9.4° | 4.6° |
| N9 | C1 | C20 | S21 | 51.0° | 0.0° |
| C1 | N9 | C10 | C11 | 19.9° | 35.4° |
| C1 | N9 | C10 | H1 | 180.0° | 180.0° |
| C1 | N9 | C10 | C15 | 161.3° | 144.8° |
| C20 | S21 | C22 | CL1 | 180.0° | 180.0° |
| C12 | C11 | C10 | H2 | 180.0° | 180.0° |
| C11 | C12 | C13 | H3 | 180.0° | 180.0° |
| C12 | C11 | C10 | N9 | 179.6° | 180.0° |
| C12 | C11 | C10 | C15 | 0.9° | 0.3° |
| C11 | C12 | C13 | C19 | 179.8° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C10 | C11 | C12 | C13 | 0.5° | 0.0° |
| C11 | C10 | N9 | C15 | 178.7° | 179.8° |
| C11 | C10 | C15 | C14 | 1.0° | 0.5° |
| C11 | C10 | N9 | H1 | 160.1° | 144.6° |
| C10 | C11 | C12 | H3 | 179.6° | 180.0° |
| C11 | C10 | C15 | H4 | 179.0° | 179.7° |
| C12 | C13 | C19 | C14 | 180.0° | 180.0° |
| C12 | C13 | C19 | C18 | 179.9° | 180.0° |
| C12 | C13 | C14 | C15 | 0.2° | 0.2° |
| C12 | C13 | C14 | C16 | 179.8° | 180.0° |
| C13 | C12 | C11 | H2 | 179.6° | 180.0° |
| C12 | C13 | C19 | H8 | 0.1° | 0.0° |
| N9 | C10 | C15 | C14 | 179.7° | 179.8° |
| N9 | C10 | C11 | H2 | 0.4° | 0.0° |
| N9 | C10 | C15 | H4 | 0.2° | 0.1° |
| C10 | C15 | C14 | C13 | 0.7° | 0.5° |
| C10 | C15 | C14 | H4 | 180.0° | 179.8° |
| C10 | C15 | C14 | C16 | 179.8° | 179.7° |
| C15 | C10 | N9 | H1 | 18.7° | 35.2° |
| C15 | C10 | C11 | H2 | 179.1° | 179.7° |
| C13 | C19 | C18 | H8 | 180.0° | 180.0° |
| C19 | C13 | C14 | C15 | 179.7° | 179.8° |
| C19 | C13 | C14 | C16 | 0.2° | 0.0° |
| C13 | C19 | C18 | C17 | 0.1° | 0.0° |
| C19 | C13 | C12 | H3 | 0.2° | 0.0° |
| C13 | C19 | C18 | H7 | 179.9° | 180.0° |
| C14 | C13 | C19 | C18 | 0.1° | 0.0° |
| C13 | C14 | C15 | C16 | 179.6° | 179.8° |
| C13 | C14 | C16 | C17 | 0.2° | 0.0° |
| C14 | C13 | C12 | H3 | 179.9° | 180.0° |
| C13 | C14 | C15 | H4 | 179.3° | 179.7° |
| C13 | C14 | C16 | H5 | 179.7° | 180.0° |
| C14 | C13 | C19 | H8 | 179.9° | 180.0° |
| C19 | C18 | C17 | H7 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 0.2° | 0.0° |
| C19 | C18 | C17 | H6 | 179.8° | 179.9° |
| C15 | C14 | C16 | C17 | 179.8° | 179.8° |
| C15 | C14 | C16 | H5 | 0.2° | 0.2° |
| C14 | C16 | C17 | C18 | 0.3° | 0.0° |
| C14 | C16 | C17 | H5 | 180.0° | 179.9° |
| C16 | C14 | C15 | H4 | 0.2° | 0.1° |
| C14 | C16 | C17 | H6 | 179.7° | 180.0° |
| C18 | C17 | C16 | H6 | 180.0° | 179.9° |
| C18 | C17 | C16 | H5 | 179.7° | 180.0° |
| C17 | C18 | C19 | H8 | 179.8° | 180.0° |
| C16 | C17 | C18 | H7 | 179.8° | 180.0° |
| H2 | C11 | C12 | H3 | 0.4° | 0.0° |
| H5 | C16 | C17 | H6 | 0.3° | 0.1° |
| H6 | C17 | C18 | H7 | 0.2° | 0.1° |
| H7 | C18 | C19 | H8 | 0.1° | 0.0° |
| H9 | C26 | H10 | H11 | 120.0° | 120.0° |
