1T2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O25 | S23 | doub | 1.42Å | 1.47Å | |
| S23 | C26 | sing | 1.81Å | 1.82Å | |
| S23 | C20 | sing | 1.76Å | 1.81Å | |
| S23 | O24 | doub | 1.42Å | 1.46Å | |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| CL10 | C01 | sing | 1.74Å | 1.78Å | |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
| C18 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.48Å | 1.53Å | |
| C06 | C01 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.40Å | 1.40Å | Aromatic |
| C01 | C02 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | N14 | sing | 1.35Å | 1.45Å | |
| C15 | O17 | doub | 1.22Å | 1.18Å | |
| N14 | C09 | sing | 1.39Å | 1.46Å | |
| C05 | C09 | sing | 1.47Å | 1.46Å | Aromatic |
| C05 | C04 | doub | 1.41Å | 1.39Å | Aromatic |
| C02 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | C08 | doub | 1.38Å | 1.40Å | Aromatic |
| C03 | C04 | sing | 1.39Å | 1.40Å | Aromatic |
| C04 | O07 | sing | 1.35Å | 1.32Å | Aromatic |
| C08 | O07 | sing | 1.35Å | 1.30Å | Aromatic |
| C08 | C11 | sing | 1.42Å | 1.53Å | |
| C11 | O13 | doub | 1.22Å | 1.26Å | |
| C11 | O12 | sing | 1.35Å | 1.26Å | |
| C02 | H1 | sing | 1.08Å | 1.08Å | |
| C03 | H2 | sing | 1.08Å | 1.08Å | |
| C06 | H3 | sing | 1.08Å | 1.08Å | |
| C18 | H4 | sing | 1.08Å | 1.08Å | |
| C19 | H5 | sing | 1.08Å | 1.08Å | |
| C21 | H6 | sing | 1.08Å | 1.08Å | |
| C22 | H7 | sing | 1.08Å | 1.08Å | |
| C26 | H8 | sing | 1.09Å | 1.10Å | |
| C26 | H9 | sing | 1.09Å | 1.10Å | |
| C26 | H10 | sing | 1.09Å | 1.10Å | |
| N14 | H11 | sing | 0.97Å | 1.00Å | |
| O12 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O25 | S23 | C26 | 111.1° | 110.6° |
| O25 | S23 | C20 | 111.0° | 104.3° |
| O25 | S23 | O24 | 101.0° | 121.0° |
| C26 | S23 | C20 | 111.2° | 104.5° |
| C26 | S23 | O24 | 112.3° | 110.5° |
| S23 | C26 | H8 | 109.5° | 109.4° |
| S23 | C26 | H9 | 109.5° | 109.5° |
| S23 | C26 | H10 | 109.4° | 109.5° |
| C20 | S23 | O24 | 109.9° | 104.3° |
| S23 | C20 | C21 | 119.5° | 119.8° |
| S23 | C20 | C19 | 119.7° | 119.9° |
| C21 | C20 | C19 | 120.8° | 120.3° |
| C20 | C21 | C22 | 119.3° | 120.1° |
| C20 | C21 | H6 | 120.3° | 119.9° |
| C20 | C19 | C18 | 119.7° | 120.2° |
| C20 | C19 | H5 | 120.1° | 120.0° |
| C21 | C22 | C16 | 120.2° | 119.9° |
| C22 | C21 | H6 | 120.4° | 120.0° |
| C21 | C22 | H7 | 119.9° | 120.1° |
| CL10 | C01 | C06 | 120.0° | 119.9° |
| CL10 | C01 | C02 | 119.7° | 119.9° |
| C19 | C18 | C16 | 119.7° | 119.8° |
| C19 | C18 | H4 | 120.2° | 120.1° |
| C18 | C19 | H5 | 120.2° | 119.9° |
| C22 | C16 | C18 | 120.3° | 119.7° |
| C22 | C16 | C15 | 118.9° | 120.2° |
| C16 | C22 | H7 | 119.9° | 120.0° |
| C18 | C16 | C15 | 120.8° | 120.2° |
| C16 | C18 | H4 | 120.2° | 120.1° |
| C16 | C15 | N14 | 117.9° | 120.0° |
| C16 | C15 | O17 | 119.8° | 120.0° |
| C01 | C06 | C05 | 120.5° | 119.6° |
| C06 | C01 | C02 | 120.3° | 120.2° |
| C01 | C06 | H3 | 119.7° | 120.2° |
| C06 | C05 | C09 | 136.3° | 134.0° |
| C06 | C05 | C04 | 118.9° | 120.2° |
| C05 | C06 | H3 | 119.7° | 120.2° |
| C01 | C02 | C03 | 119.5° | 120.7° |
| C01 | C02 | H1 | 120.2° | 119.6° |
| N14 | C15 | O17 | 122.3° | 120.0° |
| C15 | N14 | C09 | 127.8° | 120.0° |
| C15 | N14 | H11 | 116.1° | 120.0° |
| N14 | C09 | C05 | 131.6° | 127.1° |
| N14 | C09 | C08 | 123.7° | 127.1° |
| C09 | N14 | H11 | 116.1° | 120.0° |
| C09 | C05 | C04 | 104.7° | 105.9° |
| C05 | C09 | C08 | 104.6° | 105.8° |
| C05 | C04 | C03 | 120.6° | 119.2° |
| C05 | C04 | O07 | 109.6° | 108.0° |
| C02 | C03 | C04 | 120.2° | 120.1° |
| C03 | C02 | H1 | 120.3° | 119.7° |
| C02 | C03 | H2 | 119.9° | 120.0° |
| C09 | C08 | O07 | 109.8° | 109.3° |
| C09 | C08 | C11 | 124.3° | 125.3° |
| C03 | C04 | O07 | 129.8° | 132.8° |
| C04 | C03 | H2 | 119.9° | 119.9° |
| C04 | O07 | C08 | 111.2° | 111.1° |
| O07 | C08 | C11 | 125.8° | 125.4° |
| C08 | C11 | O13 | 119.5° | 120.0° |
| C08 | C11 | O12 | 120.7° | 120.0° |
| O13 | C11 | O12 | 119.8° | 120.0° |
| C11 | O12 | H12 | 109.5° | 114.0° |
| H8 | C26 | H9 | 109.4° | 109.5° |
| H8 | C26 | H10 | 109.5° | 109.5° |
| H9 | C26 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O25 | S23 | C26 | C20 | 124.1° | 111.7° |
| O25 | S23 | C26 | O24 | 112.3° | 136.7° |
| O25 | S23 | C20 | O24 | 110.9° | 127.9° |
| O25 | S23 | C20 | C21 | 113.5° | 26.1° |
| O25 | S23 | C20 | C19 | 66.4° | 154.2° |
| O25 | S23 | C26 | H8 | 180.0° | 51.6° |
| O25 | S23 | C26 | H9 | 60.0° | 171.7° |
| O25 | S23 | C26 | H10 | 60.0° | 68.4° |
| C26 | S23 | C20 | O24 | 125.0° | 116.0° |
| C26 | S23 | C20 | C21 | 10.7° | 90.0° |
| C26 | S23 | C20 | C19 | 169.5° | 89.7° |
| S23 | C26 | H8 | H9 | 120.0° | 120.0° |
| S23 | C26 | H8 | H10 | 120.0° | 119.9° |
| S23 | C26 | H9 | H10 | 120.0° | 120.0° |
| S23 | C20 | C21 | C19 | 179.8° | 179.7° |
| S23 | C20 | C21 | C22 | 179.6° | 179.9° |
| S23 | C20 | C19 | C18 | 179.5° | 179.7° |
| S23 | C20 | C19 | H5 | 0.6° | 0.3° |
| S23 | C20 | C21 | H6 | 0.4° | 0.2° |
| C20 | S23 | C26 | H8 | 55.9° | 60.1° |
| C20 | S23 | C26 | H9 | 64.1° | 60.0° |
| C20 | S23 | C26 | H10 | 175.9° | 180.0° |
| O24 | S23 | C20 | C21 | 135.7° | 153.9° |
| O24 | S23 | C20 | C19 | 44.5° | 26.4° |
| O24 | S23 | C26 | H8 | 67.7° | 171.7° |
| O24 | S23 | C26 | H9 | 172.3° | 51.6° |
| O24 | S23 | C26 | H10 | 52.3° | 68.4° |
| C20 | C21 | C22 | H6 | 180.0° | 179.8° |
| C21 | C20 | C19 | C18 | 0.4° | 0.0° |
| C20 | C21 | C22 | C16 | 0.2° | 0.5° |
| C21 | C20 | C19 | H5 | 179.6° | 180.0° |
| C20 | C21 | C22 | H7 | 179.8° | 180.0° |
| C19 | C20 | C21 | C22 | 0.2° | 0.2° |
| C20 | C19 | C18 | H5 | 180.0° | 180.0° |
| C20 | C19 | C18 | C16 | 0.5° | 0.0° |
| C20 | C19 | C18 | H4 | 179.5° | 180.0° |
| C19 | C20 | C21 | H6 | 179.8° | 180.0° |
| C21 | C22 | C16 | H7 | 180.0° | 179.5° |
| C21 | C22 | C16 | C18 | 0.3° | 0.5° |
| C21 | C22 | C16 | C15 | 179.9° | 179.7° |
| CL10 | C01 | C06 | C02 | 179.1° | 179.7° |
| CL10 | C01 | C06 | C05 | 179.4° | 179.7° |
| CL10 | C01 | C02 | C03 | 179.3° | 179.7° |
| CL10 | C01 | C02 | H1 | 0.6° | 0.3° |
| CL10 | C01 | C06 | H3 | 0.6° | 0.3° |
| C19 | C18 | C16 | C22 | 0.5° | 0.2° |
| C19 | C18 | C16 | H4 | 180.0° | 180.0° |
| C19 | C18 | C16 | C15 | 179.9° | 180.0° |
| C22 | C16 | C18 | C15 | 179.6° | 179.7° |
| C22 | C16 | C15 | N14 | 1.6° | 0.2° |
| C22 | C16 | C15 | O17 | 177.9° | 179.7° |
| C22 | C16 | C18 | H4 | 179.5° | 179.8° |
| C16 | C22 | C21 | H6 | 179.8° | 179.7° |
| C18 | C16 | C15 | N14 | 178.8° | 180.0° |
| C18 | C16 | C15 | O17 | 1.7° | 0.0° |
| C16 | C18 | C19 | H5 | 179.4° | 180.0° |
| C18 | C16 | C22 | H7 | 179.6° | 180.0° |
| C16 | C15 | N14 | O17 | 179.5° | 179.9° |
| C16 | C15 | N14 | C09 | 179.6° | 175.0° |
| C15 | C16 | C18 | H4 | 0.1° | 0.0° |
| C15 | C16 | C22 | H7 | 0.1° | 0.3° |
| C16 | C15 | N14 | H11 | 0.4° | 4.9° |
| C01 | C06 | C05 | H3 | 180.0° | 180.0° |
| C01 | C06 | C05 | C09 | 179.3° | 180.0° |
| C01 | C06 | C05 | C04 | 0.0° | 0.0° |
| C06 | C01 | C02 | C03 | 0.3° | 0.0° |
| C06 | C01 | C02 | H1 | 179.7° | 180.0° |
| C05 | C06 | C01 | C02 | 0.4° | 0.0° |
| C06 | C05 | C09 | N14 | 1.5° | 0.1° |
| C06 | C05 | C09 | C04 | 179.4° | 179.9° |
| C06 | C05 | C09 | C08 | 179.7° | 179.9° |
| C06 | C05 | C04 | C03 | 0.5° | 0.0° |
| C06 | C05 | C04 | O07 | 179.6° | 180.0° |
| C01 | C02 | C03 | H1 | 180.0° | 180.0° |
| C01 | C02 | C03 | C04 | 0.2° | 0.0° |
| C01 | C02 | C03 | H2 | 179.8° | 180.0° |
| C02 | C01 | C06 | H3 | 179.6° | 180.0° |
| C15 | N14 | C09 | H11 | 180.0° | 179.9° |
| C15 | N14 | C09 | C05 | 13.5° | 29.4° |
| C15 | N14 | C09 | C08 | 167.9° | 150.6° |
| O17 | C15 | N14 | C09 | 0.0° | 5.1° |
| O17 | C15 | N14 | H11 | 180.0° | 175.0° |
| N14 | C09 | C05 | C08 | 178.8° | 180.0° |
| N14 | C09 | C05 | C04 | 179.1° | 180.0° |
| N14 | C09 | C08 | O07 | 179.5° | 180.0° |
| N14 | C09 | C08 | C11 | 0.9° | 0.1° |
| C09 | C05 | C04 | C03 | 180.0° | 180.0° |
| C09 | C05 | C04 | O07 | 0.1° | 0.0° |
| C05 | C09 | C08 | O07 | 0.5° | 0.0° |
| C05 | C09 | C08 | C11 | 179.8° | 179.9° |
| C09 | C05 | C06 | H3 | 0.7° | 0.1° |
| C05 | C09 | N14 | H11 | 166.5° | 150.5° |
| C05 | C04 | C03 | C02 | 0.6° | 0.0° |
| C04 | C05 | C09 | C08 | 0.3° | 0.0° |
| C05 | C04 | C03 | O07 | 179.9° | 180.0° |
| C05 | C04 | O07 | C08 | 0.3° | 0.1° |
| C05 | C04 | C03 | H2 | 179.4° | 180.0° |
| C04 | C05 | C06 | H3 | 180.0° | 180.0° |
| C02 | C03 | C04 | H2 | 180.0° | 180.0° |
| C02 | C03 | C04 | O07 | 179.5° | 180.0° |
| C09 | C08 | O07 | C04 | 0.5° | 0.0° |
| C09 | C08 | O07 | C11 | 179.6° | 179.9° |
| C09 | C08 | C11 | O13 | 8.1° | 5.8° |
| C09 | C08 | C11 | O12 | 171.8° | 174.1° |
| C08 | C09 | N14 | H11 | 12.1° | 29.5° |
| C03 | C04 | O07 | C08 | 179.6° | 180.0° |
| C04 | C03 | C02 | H1 | 179.8° | 180.0° |
| C04 | O07 | C08 | C11 | 179.8° | 180.0° |
| O07 | C04 | C03 | H2 | 0.5° | 0.0° |
| O07 | C08 | C11 | O13 | 171.4° | 174.3° |
| O07 | C08 | C11 | O12 | 8.6° | 5.8° |
| C08 | C11 | O13 | O12 | 180.0° | 180.0° |
| C08 | C11 | O12 | H12 | 180.0° | 180.0° |
| O13 | C11 | O12 | H12 | 0.0° | 0.1° |
| H1 | C02 | C03 | H2 | 0.2° | 0.0° |
| H4 | C18 | C19 | H5 | 0.6° | 0.0° |
| H6 | C21 | C22 | H7 | 0.2° | 0.2° |
| H8 | C26 | H9 | H10 | 120.0° | 120.0° |
