20O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | S7 | sing | 1.76Å | 1.76Å | |
| O8 | S7 | doub | 1.42Å | 1.42Å | |
| S7 | O9 | doub | 1.42Å | 1.42Å | |
| S7 | C10 | sing | 1.76Å | 1.77Å | |
| C15 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | N16 | sing | 1.40Å | 1.41Å | |
| O18 | C17 | doub | 1.21Å | 1.22Å | |
| N16 | C17 | sing | 1.35Å | 1.35Å | |
| C17 | C19 | sing | 1.51Å | 1.51Å | |
| C19 | C20 | sing | 1.53Å | 1.54Å | |
| C19 | C21 | sing | 1.53Å | 1.53Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| C21 | C22 | sing | 1.51Å | 1.52Å | |
| C22 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C27 | N26 | doub | 1.32Å | 1.33Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| N26 | C25 | sing | 1.32Å | 1.32Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| N16 | H10 | sing | 0.97Å | 1.00Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H15 | sing | 1.08Å | 1.08Å | |
| C24 | H16 | sing | 1.08Å | 1.08Å | |
| C25 | H17 | sing | 1.08Å | 1.08Å | |
| C27 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C6 | C5 | 119.9° | 120.0° |
| C6 | C1 | C2 | 120.5° | 120.0° |
| C6 | C1 | H1 | 119.7° | 120.0° |
| C1 | C6 | H5 | 120.1° | 120.0° |
| C6 | C5 | C4 | 119.6° | 120.0° |
| C6 | C5 | H4 | 120.2° | 119.9° |
| C5 | C6 | H5 | 120.1° | 120.0° |
| C1 | C2 | C3 | 119.6° | 120.1° |
| C2 | C1 | H1 | 119.7° | 120.0° |
| C1 | C2 | H2 | 120.2° | 120.0° |
| C5 | C4 | C3 | 120.7° | 120.0° |
| C5 | C4 | S7 | 119.8° | 120.0° |
| C4 | C5 | H4 | 120.2° | 120.0° |
| C2 | C3 | C4 | 119.7° | 120.0° |
| C3 | C2 | H2 | 120.2° | 120.0° |
| C2 | C3 | H3 | 120.1° | 120.0° |
| C3 | C4 | S7 | 119.5° | 120.0° |
| C4 | C3 | H3 | 120.2° | 120.0° |
| C4 | S7 | O8 | 106.8° | 106.4° |
| C4 | S7 | O9 | 106.7° | 106.4° |
| C4 | S7 | C10 | 106.5° | 107.2° |
| O8 | S7 | O9 | 121.8° | 123.1° |
| O8 | S7 | C10 | 106.9° | 106.4° |
| O9 | S7 | C10 | 107.3° | 106.4° |
| S7 | C10 | C15 | 121.1° | 120.0° |
| S7 | C10 | C11 | 119.4° | 119.9° |
| C10 | C15 | C14 | 120.6° | 120.1° |
| C15 | C10 | C11 | 119.5° | 120.1° |
| C10 | C15 | H9 | 119.7° | 119.9° |
| C15 | C14 | C13 | 120.1° | 119.9° |
| C15 | C14 | H8 | 119.9° | 120.0° |
| C14 | C15 | H9 | 119.7° | 120.0° |
| C10 | C11 | C12 | 120.2° | 120.1° |
| C10 | C11 | H6 | 119.9° | 120.0° |
| C14 | C13 | C12 | 118.7° | 119.9° |
| C14 | C13 | N16 | 125.0° | 120.1° |
| C13 | C14 | H8 | 120.0° | 120.1° |
| C11 | C12 | C13 | 121.0° | 119.9° |
| C12 | C11 | H6 | 119.9° | 119.9° |
| C11 | C12 | H7 | 119.5° | 120.1° |
| C12 | C13 | N16 | 116.3° | 120.1° |
| C13 | C12 | H7 | 119.5° | 120.0° |
| C13 | N16 | C17 | 125.6° | 120.0° |
| C13 | N16 | H10 | 117.2° | 120.0° |
| O18 | C17 | N16 | 122.0° | 120.0° |
| O18 | C17 | C19 | 119.4° | 120.0° |
| N16 | C17 | C19 | 118.7° | 120.0° |
| C17 | N16 | H10 | 117.2° | 120.0° |
| C17 | C19 | C20 | 121.0° | 117.5° |
| C17 | C19 | C21 | 112.9° | 117.5° |
| C17 | C19 | H11 | 117.0° | 115.5° |
| C20 | C19 | C21 | 59.9° | 60.0° |
| C19 | C20 | C21 | 59.9° | 60.0° |
| C20 | C19 | H11 | 116.5° | 117.5° |
| C19 | C20 | H12 | 120.0° | 117.5° |
| C19 | C20 | H13 | 120.0° | 117.5° |
| C19 | C21 | C20 | 60.2° | 60.0° |
| C19 | C21 | C22 | 119.2° | 117.5° |
| C21 | C19 | H11 | 116.6° | 117.5° |
| C19 | C21 | H14 | 114.5° | 117.5° |
| C20 | C21 | C22 | 122.6° | 117.5° |
| C21 | C20 | H12 | 120.0° | 117.5° |
| C21 | C20 | H13 | 120.0° | 117.5° |
| C20 | C21 | H14 | 114.5° | 117.5° |
| C21 | C22 | C23 | 121.4° | 120.4° |
| C21 | C22 | C27 | 119.9° | 120.5° |
| C22 | C21 | H14 | 114.8° | 115.6° |
| C23 | C22 | C27 | 118.7° | 119.1° |
| C22 | C23 | C24 | 118.6° | 118.4° |
| C22 | C23 | H15 | 120.7° | 120.8° |
| C22 | C27 | N26 | 121.2° | 120.8° |
| C22 | C27 | H18 | 119.4° | 119.6° |
| C23 | C24 | C25 | 119.5° | 119.2° |
| C24 | C23 | H15 | 120.7° | 120.8° |
| C23 | C24 | H16 | 120.3° | 120.4° |
| C27 | N26 | C25 | 121.8° | 121.7° |
| N26 | C27 | H18 | 119.4° | 119.6° |
| C24 | C25 | N26 | 120.3° | 120.7° |
| C25 | C24 | H16 | 120.3° | 120.4° |
| C24 | C25 | H17 | 119.9° | 119.6° |
| N26 | C25 | H17 | 119.9° | 119.6° |
| H12 | C20 | H13 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C6 | C5 | H5 | 180.0° | 179.5° |
| C6 | C1 | C2 | H1 | 180.0° | 179.7° |
| C1 | C6 | C5 | C4 | 0.2° | 0.5° |
| C6 | C1 | C2 | C3 | 0.0° | 0.3° |
| C6 | C1 | C2 | H2 | 180.0° | 179.8° |
| C1 | C6 | C5 | H4 | 179.8° | 179.7° |
| C5 | C6 | C1 | C2 | 0.1° | 0.6° |
| C6 | C5 | C4 | H4 | 180.0° | 179.8° |
| C6 | C5 | C4 | C3 | 0.3° | 0.2° |
| C6 | C5 | C4 | S7 | 179.8° | 179.8° |
| C5 | C6 | C1 | H1 | 179.9° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 0.1° |
| C1 | C2 | C3 | H3 | 179.9° | 180.0° |
| C2 | C1 | C6 | H5 | 179.9° | 180.0° |
| C5 | C4 | C3 | C2 | 0.3° | 0.0° |
| C5 | C4 | C3 | S7 | 179.5° | 180.0° |
| C5 | C4 | S7 | O8 | 26.2° | 23.6° |
| C5 | C4 | S7 | O9 | 157.9° | 156.5° |
| C5 | C4 | S7 | C10 | 87.7° | 90.0° |
| C5 | C4 | C3 | H3 | 179.7° | 180.0° |
| C4 | C5 | C6 | H5 | 179.8° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | S7 | 179.7° | 180.0° |
| C3 | C2 | C1 | H1 | 179.9° | 180.0° |
| C3 | C4 | S7 | O8 | 154.3° | 156.4° |
| C3 | C4 | S7 | O9 | 22.6° | 23.5° |
| C3 | C4 | S7 | C10 | 91.7° | 90.0° |
| C4 | C3 | C2 | H2 | 179.9° | 180.0° |
| C3 | C4 | C5 | H4 | 179.7° | 179.9° |
| C4 | S7 | O8 | O9 | 122.7° | 122.9° |
| C4 | S7 | O8 | C10 | 113.7° | 114.1° |
| C4 | S7 | O9 | C10 | 113.8° | 114.1° |
| C4 | S7 | C10 | C15 | 104.9° | 90.2° |
| C4 | S7 | C10 | C11 | 74.8° | 90.0° |
| S7 | C4 | C3 | H3 | 0.3° | 0.0° |
| S7 | C4 | C5 | H4 | 0.2° | 0.1° |
| O8 | S7 | O9 | C10 | 123.5° | 122.9° |
| O8 | S7 | C10 | C15 | 8.9° | 156.2° |
| O8 | S7 | C10 | C11 | 171.3° | 23.6° |
| O9 | S7 | C10 | C15 | 141.1° | 23.3° |
| O9 | S7 | C10 | C11 | 39.1° | 156.5° |
| S7 | C10 | C15 | C11 | 179.8° | 179.8° |
| S7 | C10 | C15 | C14 | 179.7° | 179.8° |
| S7 | C10 | C11 | C12 | 179.8° | 180.0° |
| S7 | C10 | C11 | H6 | 0.2° | 0.0° |
| S7 | C10 | C15 | H9 | 0.4° | 0.1° |
| C10 | C15 | C14 | H9 | 180.0° | 179.8° |
| C10 | C15 | C14 | C13 | 0.8° | 0.5° |
| C15 | C10 | C11 | C12 | 0.4° | 0.2° |
| C15 | C10 | C11 | H6 | 179.6° | 179.8° |
| C10 | C15 | C14 | H8 | 179.2° | 179.8° |
| C14 | C15 | C10 | C11 | 0.6° | 0.5° |
| C15 | C14 | C13 | H8 | 180.0° | 179.7° |
| C15 | C14 | C13 | C12 | 0.9° | 0.3° |
| C15 | C14 | C13 | N16 | 178.6° | 179.8° |
| C10 | C11 | C12 | H6 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.5° | 0.0° |
| C10 | C11 | C12 | H7 | 179.5° | 180.0° |
| C11 | C10 | C15 | H9 | 179.4° | 179.7° |
| C14 | C13 | C12 | C11 | 0.7° | 0.0° |
| C14 | C13 | C12 | N16 | 177.9° | 180.0° |
| C14 | C13 | N16 | C17 | 27.9° | 144.9° |
| C14 | C13 | C12 | H7 | 179.3° | 180.0° |
| C13 | C14 | C15 | H9 | 179.2° | 179.7° |
| C14 | C13 | N16 | H10 | 152.1° | 35.1° |
| C11 | C12 | C13 | H7 | 180.0° | 180.0° |
| C11 | C12 | C13 | N16 | 178.6° | 180.0° |
| C12 | C13 | N16 | C17 | 149.9° | 35.1° |
| C13 | C12 | C11 | H6 | 179.5° | 180.0° |
| C12 | C13 | C14 | H8 | 179.2° | 180.0° |
| C12 | C13 | N16 | H10 | 30.1° | 144.9° |
| C13 | N16 | C17 | O18 | 2.0° | 4.7° |
| C13 | N16 | C17 | H10 | 180.0° | 180.0° |
| C13 | N16 | C17 | C19 | 176.3° | 175.4° |
| N16 | C13 | C12 | H7 | 1.4° | 0.0° |
| N16 | C13 | C14 | H8 | 1.4° | 0.1° |
| O18 | C17 | N16 | C19 | 178.3° | 179.9° |
| O18 | C17 | C19 | C20 | 19.2° | 68.7° |
| O18 | C17 | C19 | C21 | 48.4° | 0.0° |
| O18 | C17 | N16 | H10 | 178.1° | 175.3° |
| O18 | C17 | C19 | H11 | 172.1° | 145.7° |
| N16 | C17 | C19 | C20 | 162.5° | 111.4° |
| N16 | C17 | C19 | C21 | 129.9° | 180.0° |
| N16 | C17 | C19 | H11 | 9.6° | 34.2° |
| C17 | C19 | C20 | C21 | 100.1° | 107.5° |
| C17 | C19 | C20 | H11 | 153.1° | 144.9° |
| C17 | C19 | C21 | H11 | 139.7° | 145.0° |
| C17 | C19 | C21 | C22 | 133.3° | 145.1° |
| C19 | C17 | N16 | H10 | 3.6° | 4.6° |
| C17 | C19 | C20 | H12 | 150.4° | 145.1° |
| C17 | C19 | C20 | H13 | 9.3° | 0.1° |
| C17 | C19 | C21 | H14 | 8.3° | 0.0° |
| C20 | C19 | C21 | H11 | 106.7° | 107.5° |
| C19 | C20 | C21 | H12 | 109.5° | 107.5° |
| C19 | C20 | C21 | H13 | 109.5° | 107.5° |
| C20 | C19 | C21 | C22 | 113.0° | 107.5° |
| C19 | C20 | H12 | H13 | 144.8° | 145.8° |
| C20 | C19 | C21 | H14 | 105.4° | 107.5° |
| C19 | C21 | C22 | H14 | 141.5° | 145.7° |
| C19 | C21 | C22 | C23 | 8.3° | 120.0° |
| C19 | C21 | C22 | C27 | 173.5° | 59.7° |
| C20 | C21 | C22 | H14 | 147.1° | 145.7° |
| C20 | C21 | C22 | C23 | 79.8° | 171.4° |
| C20 | C21 | C22 | C27 | 102.1° | 8.9° |
| C21 | C20 | H12 | H13 | 144.7° | 145.6° |
| C21 | C22 | C23 | C27 | 178.2° | 179.7° |
| C21 | C22 | C23 | C24 | 178.9° | 180.0° |
| C21 | C22 | C27 | N26 | 178.9° | 179.7° |
| C22 | C21 | C19 | H11 | 6.4° | 0.0° |
| C22 | C21 | C20 | H12 | 2.0° | 0.1° |
| C22 | C21 | C20 | H13 | 143.0° | 145.0° |
| C21 | C22 | C23 | H15 | 1.1° | 0.0° |
| C21 | C22 | C27 | H18 | 1.2° | 0.1° |
| C22 | C23 | C24 | H15 | 180.0° | 180.0° |
| C23 | C22 | C27 | N26 | 0.7° | 0.6° |
| C22 | C23 | C24 | C25 | 0.1° | 0.0° |
| C23 | C22 | C21 | H14 | 133.2° | 25.7° |
| C22 | C23 | C24 | H16 | 179.9° | 180.0° |
| C23 | C22 | C27 | H18 | 179.4° | 179.8° |
| C27 | C22 | C23 | C24 | 0.7° | 0.3° |
| C22 | C27 | N26 | H18 | 180.0° | 179.7° |
| C22 | C27 | N26 | C25 | 0.1° | 0.6° |
| C27 | C22 | C21 | H14 | 45.0° | 154.6° |
| C27 | C22 | C23 | H15 | 179.3° | 179.7° |
| C23 | C24 | C25 | H16 | 180.0° | 180.0° |
| C23 | C24 | C25 | N26 | 0.7° | 0.0° |
| C23 | C24 | C25 | H17 | 179.4° | 180.0° |
| C27 | N26 | C25 | C24 | 0.8° | 0.3° |
| C27 | N26 | C25 | H17 | 179.3° | 179.7° |
| C24 | C25 | N26 | H17 | 180.0° | 180.0° |
| C25 | C24 | C23 | H15 | 179.9° | 180.0° |
| N26 | C25 | C24 | H16 | 179.4° | 180.0° |
| C25 | N26 | C27 | H18 | 179.9° | 179.7° |
| H1 | C1 | C2 | H2 | 0.1° | 0.1° |
| H1 | C1 | C6 | H5 | 0.1° | 0.3° |
| H2 | C2 | C3 | H3 | 0.1° | 0.1° |
| H4 | C5 | C6 | H5 | 0.3° | 0.2° |
| H6 | C11 | C12 | H7 | 0.5° | 0.0° |
| H8 | C14 | C15 | H9 | 0.8° | 0.0° |
| H11 | C19 | C20 | H12 | 2.6° | 0.1° |
| H11 | C19 | C20 | H13 | 143.8° | 145.0° |
| H11 | C19 | C21 | H14 | 148.0° | 145.0° |
| H12 | C20 | C21 | H14 | 145.2° | 145.0° |
| H13 | C20 | C21 | H14 | 4.1° | 0.1° |
| H15 | C23 | C24 | H16 | 0.1° | 0.0° |
| H16 | C24 | C25 | H17 | 0.6° | 0.0° |
