O4T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| CL1 | C4 | sing | 1.74Å | 1.74Å | |
| C6 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.47Å | 1.47Å | |
| C9 | C8 | doub | 1.40Å | 1.40Å | Aromatic |
| O12 | C10 | doub | 1.22Å | 1.23Å | |
| C7 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | N11 | sing | 1.35Å | 1.36Å | |
| C8 | C2 | sing | 1.51Å | 1.50Å | |
| N11 | C2 | sing | 1.47Å | 1.47Å | |
| N11 | C14 | sing | 1.40Å | 1.39Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C14 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | N16 | doub | 1.32Å | 1.32Å | Aromatic |
| C26 | C20 | sing | 1.53Å | 1.52Å | |
| N16 | C17 | sing | 1.32Å | 1.33Å | Aromatic |
| C19 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.51Å | 1.49Å | |
| C20 | N21 | sing | 1.46Å | 1.47Å | |
| N21 | S22 | sing | 1.66Å | 1.67Å | |
| O23 | S22 | doub | 1.42Å | 1.42Å | |
| S22 | O24 | doub | 1.42Å | 1.42Å | |
| S22 | C25 | sing | 1.81Å | 1.81Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| N21 | H11 | sing | 0.97Å | 1.00Å | |
| C26 | H12 | sing | 1.09Å | 1.10Å | |
| C26 | H13 | sing | 1.09Å | 1.10Å | |
| C26 | H14 | sing | 1.09Å | 1.10Å | |
| C6 | H15 | sing | 1.08Å | 1.08Å | |
| C7 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C25 | H18 | sing | 1.09Å | 1.10Å | |
| C25 | H19 | sing | 1.09Å | 1.10Å | |
| C25 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | C4 | 120.0° | 120.3° |
| C5 | C6 | C9 | 119.0° | 119.9° |
| C6 | C5 | H7 | 120.0° | 119.8° |
| C5 | C6 | H15 | 120.5° | 120.0° |
| C5 | C4 | CL1 | 123.3° | 119.9° |
| C5 | C4 | C7 | 120.8° | 120.1° |
| C4 | C5 | H7 | 120.0° | 119.8° |
| CL1 | C4 | C7 | 115.8° | 119.9° |
| C6 | C9 | C10 | 132.2° | 132.3° |
| C6 | C9 | C8 | 120.1° | 119.4° |
| C9 | C6 | H15 | 120.5° | 120.1° |
| C4 | C7 | C8 | 119.9° | 119.9° |
| C4 | C7 | H16 | 120.1° | 120.0° |
| C10 | C9 | C8 | 107.7° | 108.2° |
| C9 | C10 | O12 | 123.6° | 124.8° |
| C9 | C10 | N11 | 109.4° | 110.3° |
| C9 | C8 | C7 | 120.1° | 120.3° |
| C9 | C8 | C2 | 108.3° | 106.4° |
| O12 | C10 | N11 | 126.6° | 124.8° |
| C7 | C8 | C2 | 131.6° | 133.2° |
| C8 | C7 | H16 | 120.1° | 120.0° |
| C10 | N11 | C2 | 110.0° | 108.7° |
| C10 | N11 | C14 | 125.3° | 125.6° |
| C8 | C2 | N11 | 104.3° | 106.3° |
| C8 | C2 | C3 | 109.8° | 110.1° |
| C8 | C2 | C1 | 109.7° | 110.1° |
| C2 | N11 | C14 | 124.3° | 125.7° |
| N11 | C2 | C3 | 115.0° | 110.1° |
| N11 | C2 | C1 | 110.1° | 110.1° |
| N11 | C14 | C18 | 118.1° | 120.5° |
| N11 | C14 | C15 | 121.4° | 120.5° |
| C3 | C2 | C1 | 107.9° | 110.1° |
| C2 | C3 | H4 | 109.5° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C18 | C14 | C15 | 120.5° | 119.0° |
| C14 | C18 | C19 | 117.9° | 118.3° |
| C14 | C18 | H17 | 121.1° | 120.8° |
| C14 | C15 | N16 | 119.5° | 120.7° |
| C14 | C15 | H8 | 120.3° | 119.7° |
| C18 | C19 | C17 | 118.5° | 119.3° |
| C18 | C19 | C20 | 122.3° | 120.4° |
| C19 | C18 | H17 | 121.0° | 120.8° |
| C15 | N16 | C17 | 121.2° | 121.8° |
| N16 | C15 | H8 | 120.3° | 119.6° |
| C26 | C20 | C19 | 110.1° | 109.4° |
| C26 | C20 | N21 | 114.0° | 109.5° |
| C26 | C20 | H10 | 106.0° | 109.4° |
| C20 | C26 | H12 | 109.5° | 109.5° |
| C20 | C26 | H13 | 109.4° | 109.5° |
| C20 | C26 | H14 | 109.5° | 109.4° |
| N16 | C17 | C19 | 122.5° | 120.9° |
| N16 | C17 | H9 | 118.7° | 119.6° |
| C17 | C19 | C20 | 119.1° | 120.4° |
| C19 | C17 | H9 | 118.7° | 119.5° |
| C19 | C20 | N21 | 113.3° | 109.5° |
| C19 | C20 | H10 | 106.3° | 109.5° |
| C20 | N21 | S22 | 121.8° | 120.0° |
| N21 | C20 | H10 | 106.5° | 109.5° |
| C20 | N21 | H11 | 106.3° | 120.0° |
| N21 | S22 | O23 | 103.3° | 104.3° |
| N21 | S22 | O24 | 107.6° | 104.3° |
| N21 | S22 | C25 | 107.9° | 104.4° |
| S22 | N21 | H11 | 106.3° | 120.0° |
| O23 | S22 | O24 | 120.1° | 121.0° |
| O23 | S22 | C25 | 109.0° | 110.5° |
| O24 | S22 | C25 | 108.4° | 110.6° |
| S22 | C25 | H18 | 109.5° | 109.5° |
| S22 | C25 | H19 | 109.5° | 109.5° |
| S22 | C25 | H20 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H4 | C3 | H5 | 109.5° | 109.5° |
| H4 | C3 | H6 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H12 | C26 | H13 | 109.5° | 109.5° |
| H12 | C26 | H14 | 109.5° | 109.4° |
| H13 | C26 | H14 | 109.5° | 109.5° |
| H18 | C25 | H19 | 109.4° | 109.4° |
| H18 | C25 | H20 | 109.5° | 109.4° |
| H19 | C25 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | C4 | H7 | 180.0° | 179.9° |
| C6 | C5 | C4 | CL1 | 178.5° | 180.0° |
| C5 | C6 | C9 | H15 | 180.0° | 180.0° |
| C6 | C5 | C4 | C7 | 1.2° | 0.1° |
| C5 | C6 | C9 | C10 | 178.1° | 180.0° |
| C5 | C6 | C9 | C8 | 0.1° | 0.0° |
| C5 | C4 | CL1 | C7 | 179.7° | 179.9° |
| C4 | C5 | C6 | C9 | 1.0° | 0.1° |
| C5 | C4 | C7 | C8 | 0.3° | 0.1° |
| C4 | C5 | C6 | H15 | 178.9° | 180.0° |
| C5 | C4 | C7 | H16 | 179.6° | 180.0° |
| CL1 | C4 | C7 | C8 | 179.3° | 180.0° |
| CL1 | C4 | C5 | H7 | 1.5° | 0.1° |
| CL1 | C4 | C7 | H16 | 0.7° | 0.1° |
| C6 | C9 | C10 | C8 | 178.2° | 180.0° |
| C6 | C9 | C10 | O12 | 4.8° | 0.0° |
| C6 | C9 | C8 | C7 | 0.7° | 0.0° |
| C6 | C9 | C10 | N11 | 177.9° | 180.0° |
| C6 | C9 | C8 | C2 | 177.9° | 180.0° |
| C9 | C6 | C5 | H7 | 179.0° | 180.0° |
| C4 | C7 | C8 | C9 | 0.6° | 0.1° |
| C4 | C7 | C8 | H16 | 180.0° | 179.8° |
| C4 | C7 | C8 | C2 | 177.7° | 180.0° |
| C7 | C4 | C5 | H7 | 178.8° | 180.0° |
| C9 | C10 | O12 | N11 | 171.9° | 180.0° |
| C10 | C9 | C8 | C7 | 177.8° | 180.0° |
| C10 | C9 | C8 | C2 | 3.6° | 0.0° |
| C9 | C10 | N11 | C2 | 4.2° | 0.0° |
| C9 | C10 | N11 | C14 | 177.0° | 179.9° |
| C10 | C9 | C6 | H15 | 1.8° | 0.0° |
| C8 | C9 | C10 | O12 | 173.4° | 180.0° |
| C9 | C8 | C7 | C2 | 178.3° | 179.9° |
| C8 | C9 | C10 | N11 | 0.3° | 0.0° |
| C9 | C8 | C2 | N11 | 5.9° | 0.1° |
| C9 | C8 | C2 | C3 | 129.6° | 119.2° |
| C9 | C8 | C2 | C1 | 112.0° | 119.2° |
| C8 | C9 | C6 | H15 | 179.9° | 180.0° |
| C9 | C8 | C7 | H16 | 179.4° | 179.9° |
| O12 | C10 | N11 | C2 | 177.0° | 180.0° |
| O12 | C10 | N11 | C14 | 10.1° | 0.0° |
| C7 | C8 | C2 | N11 | 175.7° | 180.0° |
| C7 | C8 | C2 | C3 | 52.0° | 60.8° |
| C7 | C8 | C2 | C1 | 66.5° | 60.8° |
| C10 | N11 | C2 | C8 | 6.2° | 0.1° |
| C10 | N11 | C2 | C14 | 172.9° | 180.0° |
| C10 | N11 | C2 | C3 | 126.5° | 119.2° |
| C10 | N11 | C2 | C1 | 111.4° | 119.3° |
| C10 | N11 | C14 | C18 | 61.6° | 0.1° |
| C10 | N11 | C14 | C15 | 121.3° | 179.7° |
| C8 | C2 | N11 | C3 | 120.3° | 119.2° |
| C8 | C2 | N11 | C1 | 117.6° | 119.2° |
| C8 | C2 | N11 | C14 | 179.1° | 179.9° |
| C8 | C2 | C3 | C1 | 119.5° | 121.6° |
| C8 | C2 | C1 | H1 | 180.0° | 177.7° |
| C8 | C2 | C1 | H2 | 60.0° | 57.6° |
| C8 | C2 | C1 | H3 | 60.0° | 62.3° |
| C8 | C2 | C3 | H4 | 180.0° | 62.3° |
| C8 | C2 | C3 | H5 | 60.0° | 57.8° |
| C8 | C2 | C3 | H6 | 60.0° | 177.7° |
| C2 | C8 | C7 | H16 | 2.3° | 0.2° |
| N11 | C2 | C3 | C1 | 123.2° | 121.5° |
| C2 | N11 | C14 | C18 | 110.2° | 179.9° |
| C2 | N11 | C14 | C15 | 66.8° | 0.3° |
| N11 | C2 | C1 | H1 | 65.9° | 60.9° |
| N11 | C2 | C1 | H2 | 54.2° | 59.2° |
| N11 | C2 | C1 | H3 | 174.2° | 179.1° |
| N11 | C2 | C3 | H4 | 62.7° | 179.2° |
| N11 | C2 | C3 | H5 | 177.2° | 59.1° |
| N11 | C2 | C3 | H6 | 57.3° | 60.9° |
| C14 | N11 | C2 | C3 | 60.6° | 60.8° |
| C14 | N11 | C2 | C1 | 61.5° | 60.7° |
| N11 | C14 | C18 | C15 | 177.1° | 179.8° |
| N11 | C14 | C18 | C19 | 178.9° | 179.7° |
| N11 | C14 | C15 | N16 | 177.2° | 179.7° |
| N11 | C14 | C15 | H8 | 2.8° | 0.3° |
| N11 | C14 | C18 | H17 | 1.0° | 0.2° |
| C3 | C2 | C1 | H1 | 60.4° | 60.7° |
| C3 | C2 | C1 | H2 | 179.6° | 179.2° |
| C3 | C2 | C1 | H3 | 59.6° | 59.3° |
| C2 | C3 | H4 | H5 | 120.0° | 120.0° |
| C2 | C3 | H4 | H6 | 120.0° | 120.0° |
| C2 | C3 | H5 | H6 | 120.0° | 120.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.1° |
| C2 | C1 | H1 | H3 | 120.0° | 119.9° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H4 | 60.5° | 59.3° |
| C1 | C2 | C3 | H5 | 59.5° | 179.3° |
| C1 | C2 | C3 | H6 | 179.5° | 60.7° |
| C14 | C18 | C19 | H17 | 180.0° | 179.9° |
| C18 | C14 | C15 | N16 | 0.2° | 0.0° |
| C14 | C18 | C19 | C17 | 1.5° | 0.1° |
| C14 | C18 | C19 | C20 | 179.4° | 180.0° |
| C18 | C14 | C15 | H8 | 179.8° | 180.0° |
| C15 | C14 | C18 | C19 | 1.8° | 0.0° |
| C14 | C15 | N16 | H8 | 180.0° | 180.0° |
| C14 | C15 | N16 | C17 | 1.9° | 0.1° |
| C15 | C14 | C18 | H17 | 178.1° | 180.0° |
| C18 | C19 | C20 | C26 | 80.7° | 100.1° |
| C18 | C19 | C17 | N16 | 0.5° | 0.1° |
| C18 | C19 | C17 | C20 | 178.0° | 179.9° |
| C18 | C19 | C20 | N21 | 48.3° | 139.9° |
| C18 | C19 | C17 | H9 | 179.5° | 180.0° |
| C18 | C19 | C20 | H10 | 164.9° | 19.9° |
| C15 | N16 | C17 | C19 | 2.3° | 0.1° |
| C15 | N16 | C17 | H9 | 177.7° | 180.0° |
| C26 | C20 | C19 | C17 | 101.4° | 80.0° |
| C26 | C20 | C19 | N21 | 129.0° | 120.0° |
| C26 | C20 | C19 | H10 | 114.4° | 120.0° |
| C26 | C20 | N21 | H10 | 116.5° | 120.0° |
| C26 | C20 | N21 | S22 | 150.0° | 95.0° |
| C26 | C20 | N21 | H11 | 28.3° | 85.0° |
| C20 | C26 | H12 | H13 | 120.0° | 120.0° |
| C20 | C26 | H12 | H14 | 120.0° | 120.0° |
| C20 | C26 | H13 | H14 | 120.0° | 120.0° |
| N16 | C17 | C19 | H9 | 180.0° | 180.0° |
| N16 | C17 | C19 | C20 | 177.5° | 180.0° |
| C17 | N16 | C15 | H8 | 178.1° | 179.9° |
| C17 | C19 | C20 | N21 | 129.6° | 40.0° |
| C17 | C19 | C20 | H10 | 13.0° | 160.0° |
| C17 | C19 | C18 | H17 | 178.5° | 180.0° |
| C19 | C20 | N21 | H10 | 116.5° | 120.1° |
| C19 | C20 | N21 | S22 | 83.0° | 145.0° |
| C20 | C19 | C17 | H9 | 2.5° | 0.0° |
| C19 | C20 | N21 | H11 | 155.3° | 35.0° |
| C19 | C20 | C26 | H12 | 180.0° | 60.0° |
| C19 | C20 | C26 | H13 | 60.0° | 60.0° |
| C19 | C20 | C26 | H14 | 60.0° | 180.0° |
| C20 | C19 | C18 | H17 | 0.6° | 0.1° |
| C20 | N21 | S22 | H11 | 121.7° | 180.0° |
| C20 | N21 | S22 | O23 | 154.8° | 178.9° |
| C20 | N21 | S22 | O24 | 26.8° | 51.1° |
| C20 | N21 | S22 | C25 | 90.0° | 65.0° |
| N21 | C20 | C26 | H12 | 51.4° | 180.0° |
| N21 | C20 | C26 | H13 | 171.4° | 60.0° |
| N21 | C20 | C26 | H14 | 68.6° | 60.0° |
| N21 | S22 | O23 | O24 | 119.7° | 116.7° |
| N21 | S22 | O23 | C25 | 114.5° | 111.7° |
| N21 | S22 | O24 | C25 | 116.4° | 111.7° |
| S22 | N21 | C20 | H10 | 33.5° | 25.0° |
| N21 | S22 | C25 | H18 | 180.0° | 60.0° |
| N21 | S22 | C25 | H19 | 60.0° | 180.0° |
| N21 | S22 | C25 | H20 | 60.0° | 60.0° |
| O23 | S22 | O24 | C25 | 126.0° | 131.5° |
| O23 | S22 | N21 | H11 | 83.5° | 1.0° |
| O23 | S22 | C25 | H18 | 68.5° | 51.6° |
| O23 | S22 | C25 | H19 | 171.5° | 68.4° |
| O23 | S22 | C25 | H20 | 51.5° | 171.6° |
| O24 | S22 | N21 | H11 | 148.5° | 128.9° |
| O24 | S22 | C25 | H18 | 63.8° | 171.6° |
| O24 | S22 | C25 | H19 | 56.2° | 68.4° |
| O24 | S22 | C25 | H20 | 176.2° | 51.6° |
| C25 | S22 | N21 | H11 | 31.8° | 115.0° |
| S22 | C25 | H18 | H19 | 120.0° | 120.1° |
| S22 | C25 | H18 | H20 | 120.0° | 120.0° |
| S22 | C25 | H19 | H20 | 120.0° | 120.0° |
| H1 | C1 | H2 | H3 | 119.9° | 120.0° |
| H4 | C3 | H5 | H6 | 120.0° | 120.0° |
| H7 | C5 | C6 | H15 | 1.1° | 0.1° |
| H10 | C20 | N21 | H11 | 88.2° | 155.0° |
| H10 | C20 | C26 | H12 | 65.4° | 60.0° |
| H10 | C20 | C26 | H13 | 54.6° | 180.0° |
| H10 | C20 | C26 | H14 | 174.6° | 60.0° |
| H12 | C26 | H13 | H14 | 120.0° | 120.0° |
| H18 | C25 | H19 | H20 | 120.0° | 119.9° |
