SEV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C19 | sing | 1.35Å | 1.36Å | |
| C18 | C19 | doub | 1.38Å | 1.37Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.37Å | Aromatic |
| F2 | C17 | sing | 1.35Å | 1.36Å | |
| C19 | C20 | sing | 1.38Å | 1.37Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.37Å | Aromatic |
| C20 | C15 | doub | 1.40Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.48Å | 1.49Å | |
| C7 | O1 | sing | 1.43Å | 1.42Å | |
| C14 | N2 | sing | 1.35Å | 1.36Å | |
| C14 | O4 | doub | 1.22Å | 1.23Å | |
| N2 | C10 | sing | 1.40Å | 1.40Å | |
| O1 | C3 | sing | 1.36Å | 1.37Å | |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | S1 | sing | 1.76Å | 1.77Å | |
| C6 | N1 | sing | 1.40Å | 1.43Å | |
| O2 | S1 | doub | 1.42Å | 1.46Å | |
| N1 | S1 | sing | 1.66Å | 1.64Å | |
| S1 | O3 | doub | 1.42Å | 1.43Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| C1 | H12 | sing | 1.08Å | 1.08Å | |
| C2 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C20 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C19 | C18 | 119.1° | 120.0° |
| F1 | C19 | C20 | 118.3° | 119.9° |
| C19 | C18 | C17 | 117.1° | 120.3° |
| C18 | C19 | C20 | 122.6° | 120.1° |
| C19 | C18 | H15 | 121.5° | 119.9° |
| C18 | C17 | F2 | 118.1° | 119.9° |
| C18 | C17 | C16 | 123.6° | 120.1° |
| C17 | C18 | H15 | 121.4° | 119.9° |
| F2 | C17 | C16 | 118.2° | 119.9° |
| C19 | C20 | C15 | 118.4° | 119.9° |
| C19 | C20 | H16 | 120.8° | 120.1° |
| C17 | C16 | C15 | 117.4° | 119.9° |
| C17 | C16 | H14 | 121.3° | 120.1° |
| C20 | C15 | C16 | 120.8° | 119.8° |
| C20 | C15 | C14 | 117.9° | 120.1° |
| C15 | C20 | H16 | 120.8° | 120.1° |
| C16 | C15 | C14 | 121.2° | 120.1° |
| C15 | C16 | H14 | 121.3° | 120.1° |
| C15 | C14 | N2 | 113.3° | 120.0° |
| C15 | C14 | O4 | 120.9° | 120.0° |
| C7 | O1 | C3 | 118.2° | 117.0° |
| O1 | C7 | H4 | 109.5° | 109.5° |
| O1 | C7 | H5 | 109.5° | 109.4° |
| O1 | C7 | H6 | 109.5° | 109.4° |
| N2 | C14 | O4 | 125.8° | 120.0° |
| C14 | N2 | C10 | 128.7° | 120.0° |
| C14 | N2 | H11 | 115.7° | 120.0° |
| N2 | C10 | C11 | 123.2° | 120.0° |
| N2 | C10 | C9 | 115.8° | 120.1° |
| C10 | N2 | H11 | 115.7° | 120.0° |
| O1 | C3 | C4 | 115.9° | 119.9° |
| O1 | C3 | C2 | 124.3° | 120.0° |
| C10 | C11 | C12 | 119.3° | 119.9° |
| C11 | C10 | C9 | 120.9° | 119.9° |
| C10 | C11 | H3 | 120.4° | 120.1° |
| C11 | C12 | C13 | 120.7° | 120.1° |
| C12 | C11 | H3 | 120.4° | 120.0° |
| C11 | C12 | H8 | 119.7° | 120.0° |
| C10 | C9 | C8 | 119.3° | 119.9° |
| C10 | C9 | H7 | 120.4° | 120.1° |
| C4 | C3 | C2 | 119.7° | 120.0° |
| C3 | C4 | C5 | 120.0° | 120.0° |
| C3 | C4 | H1 | 120.0° | 120.0° |
| C3 | C2 | C1 | 120.0° | 120.1° |
| C3 | C2 | H13 | 120.0° | 120.0° |
| C4 | C5 | C6 | 120.5° | 119.9° |
| C5 | C4 | H1 | 120.0° | 119.9° |
| C4 | C5 | H2 | 119.7° | 120.1° |
| C2 | C1 | C6 | 120.1° | 120.0° |
| C2 | C1 | H12 | 120.0° | 120.0° |
| C1 | C2 | H13 | 120.0° | 120.0° |
| C12 | C13 | C8 | 119.2° | 120.2° |
| C13 | C12 | H8 | 119.7° | 120.0° |
| C12 | C13 | H9 | 120.5° | 119.9° |
| C9 | C8 | C13 | 120.7° | 120.1° |
| C9 | C8 | S1 | 118.2° | 120.0° |
| C8 | C9 | H7 | 120.4° | 120.0° |
| C5 | C6 | C1 | 119.6° | 120.0° |
| C5 | C6 | N1 | 118.8° | 120.0° |
| C6 | C5 | H2 | 119.8° | 120.0° |
| C1 | C6 | N1 | 121.6° | 120.0° |
| C6 | C1 | H12 | 119.9° | 120.0° |
| C13 | C8 | S1 | 121.1° | 120.0° |
| C8 | C13 | H9 | 120.4° | 120.0° |
| C8 | S1 | O2 | 113.2° | 106.4° |
| C8 | S1 | N1 | 107.3° | 107.2° |
| C8 | S1 | O3 | 103.2° | 106.4° |
| C6 | N1 | S1 | 127.1° | 120.0° |
| C6 | N1 | H10 | 104.9° | 120.0° |
| O2 | S1 | N1 | 103.8° | 106.4° |
| O2 | S1 | O3 | 119.3° | 123.2° |
| N1 | S1 | O3 | 109.6° | 106.4° |
| S1 | N1 | H10 | 104.9° | 120.0° |
| H4 | C7 | H5 | 109.5° | 109.5° |
| H4 | C7 | H6 | 109.4° | 109.5° |
| H5 | C7 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C19 | C18 | C20 | 179.8° | 179.8° |
| F1 | C19 | C18 | C17 | 179.1° | 180.0° |
| F1 | C19 | C20 | C15 | 179.9° | 179.7° |
| F1 | C19 | C18 | H15 | 0.9° | 0.2° |
| F1 | C19 | C20 | H16 | 0.1° | 0.2° |
| C19 | C18 | C17 | H15 | 180.0° | 179.7° |
| C19 | C18 | C17 | F2 | 179.4° | 180.0° |
| C19 | C18 | C17 | C16 | 1.0° | 0.0° |
| C18 | C19 | C20 | C15 | 0.1° | 0.5° |
| C18 | C19 | C20 | H16 | 179.9° | 180.0° |
| C18 | C17 | F2 | C16 | 179.6° | 179.9° |
| C17 | C18 | C19 | C20 | 1.1° | 0.2° |
| C18 | C17 | C16 | C15 | 0.2° | 0.0° |
| C18 | C17 | C16 | H14 | 179.8° | 179.9° |
| F2 | C17 | C16 | C15 | 179.4° | 179.9° |
| F2 | C17 | C16 | H14 | 0.6° | 0.0° |
| F2 | C17 | C18 | H15 | 0.6° | 0.2° |
| C19 | C20 | C15 | H16 | 180.0° | 179.6° |
| C19 | C20 | C15 | C16 | 1.1° | 0.5° |
| C19 | C20 | C15 | C14 | 178.3° | 179.8° |
| C20 | C19 | C18 | H15 | 178.9° | 180.0° |
| C17 | C16 | C15 | C20 | 1.2° | 0.3° |
| C17 | C16 | C15 | H14 | 180.0° | 179.9° |
| C17 | C16 | C15 | C14 | 178.3° | 180.0° |
| C16 | C17 | C18 | H15 | 179.0° | 179.7° |
| C20 | C15 | C16 | C14 | 177.1° | 179.7° |
| C20 | C15 | C14 | N2 | 25.6° | 0.3° |
| C20 | C15 | C14 | O4 | 156.8° | 179.7° |
| C20 | C15 | C16 | H14 | 178.8° | 179.8° |
| C16 | C15 | C14 | N2 | 151.6° | 180.0° |
| C16 | C15 | C14 | O4 | 26.0° | 0.0° |
| C16 | C15 | C20 | H16 | 178.9° | 180.0° |
| C15 | C14 | N2 | O4 | 177.5° | 180.0° |
| C15 | C14 | N2 | C10 | 177.6° | 175.4° |
| C15 | C14 | N2 | H11 | 2.4° | 4.6° |
| C14 | C15 | C16 | H14 | 1.7° | 0.1° |
| C14 | C15 | C20 | H16 | 1.7° | 0.2° |
| C7 | O1 | C3 | C4 | 134.8° | 180.0° |
| C7 | O1 | C3 | C2 | 46.6° | 0.1° |
| O1 | C7 | H4 | H5 | 120.0° | 120.0° |
| O1 | C7 | H4 | H6 | 120.0° | 120.0° |
| O1 | C7 | H5 | H6 | 120.0° | 119.9° |
| C14 | N2 | C10 | H11 | 180.0° | 180.0° |
| C14 | N2 | C10 | C11 | 175.5° | 144.7° |
| C14 | N2 | C10 | C9 | 6.4° | 35.3° |
| O4 | C14 | N2 | C10 | 4.9° | 4.7° |
| O4 | C14 | N2 | H11 | 175.1° | 175.4° |
| N2 | C10 | C11 | C9 | 178.0° | 180.0° |
| N2 | C10 | C11 | C12 | 178.1° | 180.0° |
| N2 | C10 | C9 | C8 | 178.4° | 180.0° |
| N2 | C10 | C11 | H3 | 1.9° | 0.3° |
| N2 | C10 | C9 | H7 | 1.6° | 0.0° |
| O1 | C3 | C4 | C2 | 178.6° | 179.9° |
| O1 | C3 | C4 | C5 | 179.7° | 180.0° |
| O1 | C3 | C2 | C1 | 179.7° | 179.5° |
| O1 | C3 | C4 | H1 | 0.3° | 0.2° |
| C3 | O1 | C7 | H4 | 180.0° | 60.1° |
| C3 | O1 | C7 | H5 | 60.0° | 180.0° |
| C3 | O1 | C7 | H6 | 60.0° | 60.0° |
| O1 | C3 | C2 | H13 | 0.3° | 0.1° |
| C10 | C11 | C12 | H3 | 180.0° | 179.7° |
| C10 | C11 | C12 | C13 | 0.7° | 0.0° |
| C11 | C10 | C9 | C8 | 0.3° | 0.1° |
| C11 | C10 | C9 | H7 | 179.7° | 180.0° |
| C10 | C11 | C12 | H8 | 179.3° | 180.0° |
| C11 | C10 | N2 | H11 | 4.4° | 35.3° |
| C12 | C11 | C10 | C9 | 0.1° | 0.0° |
| C11 | C12 | C13 | H8 | 180.0° | 180.0° |
| C11 | C12 | C13 | C8 | 1.4° | 0.0° |
| C11 | C12 | C13 | H9 | 178.6° | 180.0° |
| C10 | C9 | C8 | H7 | 180.0° | 179.9° |
| C10 | C9 | C8 | C13 | 0.4° | 0.1° |
| C10 | C9 | C8 | S1 | 177.9° | 180.0° |
| C9 | C10 | C11 | H3 | 179.9° | 179.7° |
| C9 | C10 | N2 | H11 | 173.6° | 144.7° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C4 | C3 | C2 | C1 | 1.8° | 0.6° |
| C3 | C4 | C5 | C6 | 0.7° | 0.2° |
| C3 | C4 | C5 | H2 | 179.3° | 179.7° |
| C4 | C3 | C2 | H13 | 178.2° | 180.0° |
| C2 | C3 | C4 | C5 | 1.1° | 0.1° |
| C3 | C2 | C1 | H13 | 180.0° | 179.4° |
| C3 | C2 | C1 | C6 | 0.8° | 0.8° |
| C2 | C3 | C4 | H1 | 178.9° | 179.7° |
| C3 | C2 | C1 | H12 | 179.2° | 179.7° |
| C4 | C5 | C6 | H2 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 1.7° | 0.0° |
| C4 | C5 | C6 | N1 | 179.9° | 180.0° |
| C2 | C1 | C6 | C5 | 1.0° | 0.6° |
| C2 | C1 | C6 | H12 | 180.0° | 179.5° |
| C2 | C1 | C6 | N1 | 179.3° | 179.5° |
| C12 | C13 | C8 | C9 | 1.2° | 0.0° |
| C12 | C13 | C8 | H9 | 180.0° | 180.0° |
| C12 | C13 | C8 | S1 | 178.6° | 180.0° |
| C13 | C12 | C11 | H3 | 179.3° | 179.7° |
| C9 | C8 | C13 | S1 | 177.4° | 180.0° |
| C9 | C8 | S1 | O2 | 6.6° | 151.1° |
| C9 | C8 | S1 | N1 | 120.5° | 95.4° |
| C9 | C8 | S1 | O3 | 123.8° | 18.2° |
| C9 | C8 | C13 | H9 | 178.8° | 180.0° |
| C5 | C6 | C1 | N1 | 178.3° | 180.0° |
| C5 | C6 | N1 | S1 | 30.5° | 133.9° |
| C6 | C5 | C4 | H1 | 179.3° | 180.0° |
| C5 | C6 | N1 | H10 | 152.8° | 46.0° |
| C5 | C6 | C1 | H12 | 179.0° | 180.0° |
| C1 | C6 | N1 | S1 | 151.2° | 46.1° |
| C1 | C6 | C5 | H2 | 178.3° | 180.0° |
| C1 | C6 | N1 | H10 | 28.9° | 134.0° |
| C6 | C1 | C2 | H13 | 179.2° | 179.7° |
| C13 | C8 | S1 | O2 | 176.0° | 28.9° |
| C13 | C8 | S1 | N1 | 62.0° | 84.7° |
| C13 | C8 | S1 | O3 | 53.7° | 161.8° |
| C13 | C8 | C9 | H7 | 179.6° | 180.0° |
| C8 | C13 | C12 | H8 | 178.6° | 180.0° |
| C8 | S1 | N1 | C6 | 64.5° | 61.5° |
| C8 | S1 | O2 | N1 | 116.0° | 114.1° |
| C8 | S1 | O2 | O3 | 121.7° | 122.9° |
| C8 | S1 | N1 | O3 | 111.4° | 113.5° |
| S1 | C8 | C9 | H7 | 2.1° | 0.1° |
| S1 | C8 | C13 | H9 | 1.4° | 0.0° |
| C8 | S1 | N1 | H10 | 57.8° | 118.4° |
| C6 | N1 | S1 | O2 | 55.6° | 175.1° |
| C6 | N1 | S1 | H10 | 122.3° | 179.9° |
| C6 | N1 | S1 | O3 | 175.9° | 52.0° |
| N1 | C6 | C5 | H2 | 0.1° | 0.0° |
| N1 | C6 | C1 | H12 | 0.7° | 0.0° |
| O2 | S1 | N1 | O3 | 128.5° | 132.9° |
| O2 | S1 | N1 | H10 | 177.9° | 4.8° |
| O3 | S1 | N1 | H10 | 53.6° | 128.1° |
| H1 | C4 | C5 | H2 | 0.7° | 0.0° |
| H3 | C11 | C12 | H8 | 0.7° | 0.3° |
| H4 | C7 | H5 | H6 | 120.0° | 120.1° |
| H8 | C12 | C13 | H9 | 1.4° | 0.0° |
| H12 | C1 | C2 | H13 | 0.8° | 0.3° |
