JTW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C26 | C24 | doub | 1.38Å | 1.41Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.53Å | 1.54Å | |
| C16 | O17 | sing | 1.43Å | 1.43Å | |
| C25 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | N14 | sing | 1.46Å | 1.45Å | |
| O13 | C12 | doub | 1.22Å | 1.24Å | |
| C23 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | S18 | sing | 1.76Å | 1.80Å | |
| O20 | S18 | doub | 1.42Å | 1.54Å | |
| N14 | C12 | sing | 1.35Å | 1.35Å | |
| C12 | C9 | sing | 1.48Å | 1.48Å | |
| S18 | O19 | doub | 1.42Å | 1.52Å | |
| S18 | C8 | sing | 1.76Å | 1.80Å | |
| C9 | C8 | doub | 1.40Å | 1.42Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | S2 | sing | 1.76Å | 1.78Å | |
| C6 | CL1 | sing | 1.74Å | 1.72Å | |
| N1 | S2 | sing | 1.66Å | 1.68Å | |
| S2 | O4 | doub | 1.42Å | 1.51Å | |
| S2 | O3 | doub | 1.42Å | 1.54Å | |
| C22 | H1 | sing | 1.08Å | 1.08Å | |
| C23 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C25 | H4 | sing | 1.08Å | 1.08Å | |
| C26 | H5 | sing | 1.08Å | 1.08Å | |
| C24 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| N14 | H10 | sing | 0.97Å | 1.00Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| O17 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | C26 | C25 | 119.9° | 120.0° |
| C26 | C24 | C23 | 120.1° | 120.0° |
| C24 | C26 | H5 | 120.0° | 120.0° |
| C26 | C24 | H6 | 119.9° | 120.0° |
| C26 | C25 | C21 | 120.1° | 120.0° |
| C26 | C25 | H4 | 119.9° | 120.0° |
| C25 | C26 | H5 | 120.0° | 120.0° |
| C24 | C23 | C22 | 119.6° | 119.9° |
| C24 | C23 | H2 | 120.2° | 120.0° |
| C23 | C24 | H6 | 119.9° | 119.9° |
| C15 | C16 | O17 | 120.2° | 109.5° |
| C16 | C15 | N14 | 111.2° | 109.5° |
| C16 | C15 | H11 | 109.1° | 109.5° |
| C16 | C15 | H12 | 109.1° | 109.5° |
| C15 | C16 | H13 | 106.7° | 109.5° |
| C15 | C16 | H14 | 106.7° | 109.5° |
| O17 | C16 | H13 | 106.7° | 109.5° |
| O17 | C16 | H14 | 106.7° | 109.4° |
| C16 | O17 | H15 | 109.5° | 114.0° |
| C25 | C21 | C22 | 119.6° | 120.0° |
| C25 | C21 | S18 | 119.7° | 120.0° |
| C21 | C25 | H4 | 119.9° | 120.0° |
| C15 | N14 | C12 | 121.9° | 120.0° |
| C15 | N14 | H10 | 119.0° | 120.0° |
| N14 | C15 | H11 | 109.0° | 109.5° |
| N14 | C15 | H12 | 109.0° | 109.5° |
| O13 | C12 | N14 | 120.1° | 120.0° |
| O13 | C12 | C9 | 113.3° | 120.0° |
| C23 | C22 | C21 | 120.6° | 120.0° |
| C23 | C22 | H1 | 119.7° | 120.0° |
| C22 | C23 | H2 | 120.2° | 120.0° |
| C22 | C21 | S18 | 120.5° | 120.0° |
| C21 | C22 | H1 | 119.7° | 120.0° |
| C21 | S18 | O20 | 111.4° | 106.4° |
| C21 | S18 | O19 | 115.3° | 106.4° |
| C21 | S18 | C8 | 110.1° | 107.2° |
| O20 | S18 | O19 | 106.9° | 123.1° |
| O20 | S18 | C8 | 108.6° | 106.4° |
| N14 | C12 | C9 | 126.3° | 120.0° |
| C12 | N14 | H10 | 119.1° | 120.0° |
| C12 | C9 | C8 | 125.8° | 120.1° |
| C12 | C9 | C10 | 114.8° | 120.1° |
| O19 | S18 | C8 | 104.1° | 106.4° |
| S18 | C8 | C9 | 119.5° | 120.1° |
| S18 | C8 | C7 | 119.1° | 120.1° |
| C8 | C9 | C10 | 119.0° | 119.8° |
| C9 | C8 | C7 | 121.1° | 119.8° |
| C9 | C10 | C5 | 120.3° | 119.9° |
| C9 | C10 | H3 | 119.8° | 120.1° |
| C8 | C7 | C6 | 118.0° | 120.1° |
| C8 | C7 | H7 | 121.0° | 119.9° |
| C10 | C5 | C6 | 118.7° | 120.1° |
| C10 | C5 | S2 | 117.2° | 120.0° |
| C5 | C10 | H3 | 119.9° | 120.0° |
| C7 | C6 | C5 | 122.6° | 120.3° |
| C7 | C6 | CL1 | 117.4° | 119.8° |
| C6 | C7 | H7 | 121.0° | 120.0° |
| C6 | C5 | S2 | 124.0° | 119.9° |
| C5 | C6 | CL1 | 120.0° | 119.9° |
| C5 | S2 | N1 | 108.5° | 107.2° |
| C5 | S2 | O4 | 108.2° | 106.3° |
| C5 | S2 | O3 | 112.1° | 106.4° |
| N1 | S2 | O4 | 111.7° | 106.4° |
| N1 | S2 | O3 | 107.6° | 106.4° |
| S2 | N1 | H8 | 109.5° | 119.9° |
| S2 | N1 | H9 | 109.5° | 120.0° |
| O4 | S2 | O3 | 108.6° | 123.2° |
| H8 | N1 | H9 | 109.5° | 120.1° |
| H11 | C15 | H12 | 109.5° | 109.5° |
| H13 | C16 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C24 | C26 | C25 | H5 | 180.0° | 179.2° |
| C26 | C24 | C23 | H6 | 180.0° | 179.3° |
| C24 | C26 | C25 | C21 | 1.9° | 0.5° |
| C26 | C24 | C23 | C22 | 0.1° | 0.4° |
| C26 | C24 | C23 | H2 | 179.8° | 179.5° |
| C24 | C26 | C25 | H4 | 178.0° | 179.5° |
| C25 | C26 | C24 | C23 | 0.6° | 0.7° |
| C26 | C25 | C21 | H4 | 180.0° | 180.0° |
| C26 | C25 | C21 | C22 | 2.9° | 0.0° |
| C26 | C25 | C21 | S18 | 177.5° | 179.7° |
| C25 | C26 | C24 | H6 | 179.5° | 180.0° |
| C24 | C23 | C22 | H2 | 180.0° | 179.9° |
| C24 | C23 | C22 | C21 | 1.1° | 0.1° |
| C24 | C23 | C22 | H1 | 178.9° | 180.0° |
| C23 | C24 | C26 | H5 | 179.5° | 180.0° |
| C15 | C16 | O17 | H13 | 121.5° | 120.0° |
| C15 | C16 | O17 | H14 | 121.5° | 120.0° |
| C16 | C15 | N14 | H11 | 120.3° | 120.0° |
| C16 | C15 | N14 | H12 | 120.3° | 120.0° |
| C16 | C15 | N14 | C12 | 92.2° | 180.0° |
| C16 | C15 | N14 | H10 | 87.8° | 0.1° |
| C16 | C15 | H11 | H12 | 119.2° | 120.0° |
| C15 | C16 | H13 | H14 | 115.2° | 120.0° |
| C15 | C16 | O17 | H15 | 180.0° | 180.0° |
| O17 | C16 | C15 | N14 | 0.4° | 65.0° |
| O17 | C16 | C15 | H11 | 119.9° | 55.0° |
| O17 | C16 | C15 | H12 | 120.6° | 175.0° |
| O17 | C16 | H13 | H14 | 115.1° | 120.0° |
| C25 | C21 | C22 | C23 | 2.5° | 0.3° |
| C25 | C21 | C22 | S18 | 174.6° | 179.7° |
| C25 | C21 | S18 | O20 | 13.2° | 0.6° |
| C25 | C21 | S18 | O19 | 135.3° | 133.5° |
| C25 | C21 | S18 | C8 | 107.3° | 113.0° |
| C25 | C21 | C22 | H1 | 177.5° | 179.7° |
| C21 | C25 | C26 | H5 | 178.1° | 179.7° |
| C15 | N14 | C12 | O13 | 1.8° | 0.4° |
| C15 | N14 | C12 | H10 | 180.0° | 179.9° |
| C15 | N14 | C12 | C9 | 174.4° | 180.0° |
| N14 | C15 | H11 | H12 | 119.2° | 120.0° |
| N14 | C15 | C16 | H13 | 121.1° | 175.0° |
| N14 | C15 | C16 | H14 | 121.9° | 54.9° |
| O13 | C12 | N14 | C9 | 172.6° | 179.7° |
| O13 | C12 | C9 | C8 | 60.5° | 5.4° |
| O13 | C12 | C9 | C10 | 112.2° | 173.8° |
| O13 | C12 | N14 | H10 | 178.2° | 179.8° |
| C23 | C22 | C21 | H1 | 180.0° | 180.0° |
| C23 | C22 | C21 | S18 | 177.1° | 180.0° |
| C22 | C23 | C24 | H6 | 179.9° | 179.7° |
| C22 | C21 | S18 | O20 | 172.2° | 179.7° |
| C22 | C21 | S18 | O19 | 50.1° | 46.8° |
| C22 | C21 | S18 | C8 | 67.2° | 66.7° |
| C21 | C22 | C23 | H2 | 178.9° | 180.0° |
| C22 | C21 | C25 | H4 | 177.1° | 180.0° |
| C21 | S18 | O20 | O19 | 126.8° | 122.9° |
| C21 | S18 | O20 | C8 | 121.5° | 114.1° |
| C21 | S18 | O19 | C8 | 120.7° | 114.1° |
| C21 | S18 | C8 | C9 | 23.7° | 67.2° |
| C21 | S18 | C8 | C7 | 149.8° | 113.3° |
| S18 | C21 | C22 | H1 | 2.9° | 0.0° |
| S18 | C21 | C25 | H4 | 2.5° | 0.3° |
| O20 | S18 | O19 | C8 | 114.8° | 122.9° |
| O20 | S18 | C8 | C9 | 98.6° | 46.4° |
| O20 | S18 | C8 | C7 | 87.9° | 133.1° |
| N14 | C12 | C9 | C8 | 126.5° | 174.3° |
| N14 | C12 | C9 | C10 | 60.9° | 6.5° |
| C12 | N14 | C15 | H11 | 147.5° | 60.0° |
| C12 | N14 | C15 | H12 | 28.0° | 60.1° |
| C12 | C9 | C8 | S18 | 10.6° | 0.5° |
| C12 | C9 | C8 | C10 | 172.4° | 179.2° |
| C12 | C9 | C8 | C7 | 176.1° | 180.0° |
| C12 | C9 | C10 | C5 | 177.5° | 179.7° |
| C12 | C9 | C10 | H3 | 2.5° | 0.3° |
| C9 | C12 | N14 | H10 | 5.6° | 0.1° |
| O19 | S18 | C8 | C9 | 147.9° | 179.3° |
| O19 | S18 | C8 | C7 | 25.6° | 0.2° |
| S18 | C8 | C9 | C7 | 173.4° | 179.5° |
| S18 | C8 | C9 | C10 | 177.1° | 179.7° |
| S18 | C8 | C7 | C6 | 176.9° | 180.0° |
| S18 | C8 | C7 | H7 | 3.0° | 0.5° |
| C8 | C9 | C10 | C5 | 4.3° | 0.5° |
| C9 | C8 | C7 | C6 | 3.5° | 0.5° |
| C8 | C9 | C10 | H3 | 175.7° | 179.5° |
| C9 | C8 | C7 | H7 | 176.4° | 180.0° |
| C10 | C9 | C8 | C7 | 3.7° | 0.8° |
| C9 | C10 | C5 | H3 | 180.0° | 179.9° |
| C9 | C10 | C5 | C6 | 4.8° | 0.0° |
| C9 | C10 | C5 | S2 | 178.3° | 179.7° |
| C8 | C7 | C6 | H7 | 180.0° | 179.5° |
| C8 | C7 | C6 | C5 | 4.2° | 0.1° |
| C8 | C7 | C6 | CL1 | 177.7° | 180.0° |
| C10 | C5 | C6 | C7 | 4.8° | 0.3° |
| C10 | C5 | C6 | S2 | 176.7° | 179.7° |
| C10 | C5 | C6 | CL1 | 177.1° | 179.8° |
| C10 | C5 | S2 | N1 | 11.9° | 114.7° |
| C10 | C5 | S2 | O4 | 109.6° | 1.2° |
| C10 | C5 | S2 | O3 | 130.6° | 131.7° |
| C7 | C6 | C5 | CL1 | 178.1° | 179.9° |
| C7 | C6 | C5 | S2 | 178.5° | 180.0° |
| C6 | C5 | S2 | N1 | 171.4° | 65.0° |
| C6 | C5 | S2 | O4 | 67.2° | 178.5° |
| C6 | C5 | S2 | O3 | 52.6° | 48.6° |
| C6 | C5 | C10 | H3 | 175.2° | 179.9° |
| C5 | C6 | C7 | H7 | 175.8° | 179.4° |
| S2 | C5 | C6 | CL1 | 0.5° | 0.1° |
| C5 | S2 | N1 | O4 | 119.3° | 113.5° |
| C5 | S2 | N1 | O3 | 121.5° | 113.6° |
| C5 | S2 | O4 | O3 | 121.9° | 122.9° |
| S2 | C5 | C10 | H3 | 1.7° | 0.2° |
| C5 | S2 | N1 | H8 | 180.0° | 0.1° |
| C5 | S2 | N1 | H9 | 60.0° | 180.0° |
| CL1 | C6 | C7 | H7 | 2.3° | 0.5° |
| N1 | S2 | O4 | O3 | 118.6° | 123.0° |
| S2 | N1 | H8 | H9 | 120.0° | 179.9° |
| O4 | S2 | N1 | H8 | 60.8° | 113.5° |
| O4 | S2 | N1 | H9 | 59.3° | 66.5° |
| O3 | S2 | N1 | H8 | 58.4° | 113.5° |
| O3 | S2 | N1 | H9 | 178.5° | 66.4° |
| H1 | C22 | C23 | H2 | 1.1° | 0.0° |
| H2 | C23 | C24 | H6 | 0.1° | 0.2° |
| H4 | C25 | C26 | H5 | 1.9° | 0.3° |
| H5 | C26 | C24 | H6 | 0.5° | 0.7° |
| H10 | N14 | C15 | H11 | 32.5° | 119.9° |
| H10 | N14 | C15 | H12 | 152.0° | 120.1° |
| H11 | C15 | C16 | H13 | 118.6° | 65.0° |
| H11 | C15 | C16 | H14 | 1.7° | 174.9° |
| H12 | C15 | C16 | H13 | 0.9° | 55.0° |
| H12 | C15 | C16 | H14 | 117.8° | 65.0° |
| H13 | C16 | O17 | H15 | 58.5° | 59.9° |
| H14 | C16 | O17 | H15 | 58.5° | 60.1° |
