3XS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | S18 | sing | 1.76Å | 1.74Å | Aromatic |
| C17 | C16 | doub | 1.34Å | 1.41Å | Aromatic |
| S18 | C14 | sing | 1.76Å | 1.72Å | Aromatic |
| C22 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | C16 | sing | 1.48Å | 1.48Å | |
| C19 | C24 | doub | 1.39Å | 1.38Å | Aromatic |
| C16 | N15 | sing | 1.32Å | 1.37Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | N15 | doub | 1.30Å | 1.34Å | Aromatic |
| C14 | N13 | sing | 1.38Å | 1.34Å | |
| C23 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C23 | O25 | sing | 1.36Å | 1.37Å | |
| N12 | N13 | sing | 1.40Å | 1.31Å | |
| N12 | C11 | doub | 1.30Å | 1.25Å | |
| C2 | C11 | sing | 1.47Å | 1.47Å | |
| C2 | C3 | doub | 1.41Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| O25 | C26 | sing | 1.43Å | 1.43Å | |
| C3 | C7 | sing | 1.47Å | 1.52Å | |
| C7 | O9 | doub | 1.21Å | 1.25Å | |
| C7 | O8 | sing | 1.35Å | 1.26Å | |
| O8 | H1 | sing | 0.97Å | 0.95Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| N13 | H7 | sing | 0.97Å | 1.00Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C24 | H9 | sing | 1.08Å | 1.08Å | |
| C26 | H10 | sing | 1.09Å | 1.10Å | |
| C26 | H11 | sing | 1.09Å | 1.10Å | |
| C26 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.08Å | 1.08Å | |
| C21 | H14 | sing | 1.08Å | 1.08Å | |
| C20 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C21 | C22 | 119.9° | 120.2° |
| C21 | C20 | C19 | 119.8° | 119.9° |
| C20 | C21 | H14 | 120.1° | 119.9° |
| C21 | C20 | H15 | 120.1° | 120.0° |
| C21 | C22 | C23 | 120.2° | 120.2° |
| C21 | C22 | H13 | 119.9° | 119.9° |
| C22 | C21 | H14 | 120.1° | 119.8° |
| C20 | C19 | C16 | 118.6° | 120.1° |
| C20 | C19 | C24 | 120.7° | 119.8° |
| C19 | C20 | H15 | 120.1° | 120.1° |
| S18 | C17 | C16 | 107.3° | 108.2° |
| C17 | S18 | C14 | 91.7° | 90.0° |
| S18 | C17 | H8 | 126.3° | 125.9° |
| C17 | C16 | C19 | 124.6° | 122.3° |
| C17 | C16 | N15 | 116.0° | 115.4° |
| C16 | C17 | H8 | 126.4° | 125.9° |
| S18 | C14 | N15 | 113.4° | 109.3° |
| S18 | C14 | N13 | 123.4° | 125.3° |
| C22 | C23 | C24 | 120.1° | 120.0° |
| C22 | C23 | O25 | 119.6° | 120.0° |
| C23 | C22 | H13 | 119.9° | 119.9° |
| C1 | C6 | C5 | 118.8° | 120.5° |
| C6 | C1 | C2 | 120.4° | 120.0° |
| C1 | C6 | H4 | 120.6° | 119.8° |
| C6 | C1 | H5 | 119.8° | 120.0° |
| C6 | C5 | C4 | 120.5° | 120.5° |
| C6 | C5 | H3 | 119.7° | 119.8° |
| C5 | C6 | H4 | 120.6° | 119.7° |
| C16 | C19 | C24 | 120.6° | 120.1° |
| C19 | C16 | N15 | 119.3° | 122.3° |
| C19 | C24 | C23 | 119.3° | 119.8° |
| C19 | C24 | H9 | 120.4° | 120.1° |
| C16 | N15 | C14 | 111.6° | 117.0° |
| C1 | C2 | C11 | 118.5° | 120.3° |
| C1 | C2 | C3 | 121.0° | 119.5° |
| C2 | C1 | H5 | 119.8° | 120.0° |
| C5 | C4 | C3 | 121.0° | 120.0° |
| C5 | C4 | H2 | 119.5° | 119.9° |
| C4 | C5 | H3 | 119.8° | 119.8° |
| N15 | C14 | N13 | 123.2° | 125.4° |
| C14 | N13 | N12 | 115.5° | 120.0° |
| C14 | N13 | H7 | 122.3° | 120.0° |
| C24 | C23 | O25 | 120.3° | 120.0° |
| C23 | C24 | H9 | 120.3° | 120.1° |
| C23 | O25 | C26 | 119.7° | 117.0° |
| N13 | N12 | C11 | 119.7° | 120.0° |
| N12 | N13 | H7 | 122.3° | 120.0° |
| N12 | C11 | C2 | 118.4° | 120.0° |
| N12 | C11 | H6 | 120.8° | 120.0° |
| C11 | C2 | C3 | 120.5° | 120.2° |
| C2 | C11 | H6 | 120.8° | 120.0° |
| C2 | C3 | C4 | 118.3° | 119.5° |
| C2 | C3 | C7 | 123.0° | 120.2° |
| C4 | C3 | C7 | 118.7° | 120.3° |
| C3 | C4 | H2 | 119.5° | 120.0° |
| O25 | C26 | H10 | 109.5° | 109.5° |
| O25 | C26 | H11 | 109.5° | 109.5° |
| O25 | C26 | H12 | 109.5° | 109.5° |
| C3 | C7 | O9 | 117.4° | 120.0° |
| C3 | C7 | O8 | 122.9° | 120.0° |
| O9 | C7 | O8 | 119.6° | 120.0° |
| C7 | O8 | H1 | 109.5° | 117.0° |
| H10 | C26 | H11 | 109.5° | 109.4° |
| H10 | C26 | H12 | 109.5° | 109.5° |
| H11 | C26 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C21 | C22 | H14 | 180.0° | 179.5° |
| C21 | C20 | C19 | H15 | 180.0° | 179.5° |
| C20 | C21 | C22 | C23 | 0.3° | 0.2° |
| C21 | C20 | C19 | C16 | 178.3° | 179.8° |
| C21 | C20 | C19 | C24 | 2.0° | 0.6° |
| C20 | C21 | C22 | H13 | 179.7° | 179.7° |
| C22 | C21 | C20 | C19 | 0.7° | 0.5° |
| C21 | C22 | C23 | H13 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.1° | 0.0° |
| C21 | C22 | C23 | O25 | 179.8° | 180.0° |
| C22 | C21 | C20 | H15 | 179.4° | 180.0° |
| C20 | C19 | C16 | C17 | 31.4° | 0.3° |
| C20 | C19 | C16 | C24 | 176.3° | 179.6° |
| C20 | C19 | C16 | N15 | 145.3° | 179.7° |
| C20 | C19 | C24 | C23 | 2.4° | 0.3° |
| C20 | C19 | C24 | H9 | 177.6° | 179.8° |
| C19 | C20 | C21 | H14 | 179.3° | 180.0° |
| S18 | C17 | C16 | H8 | 180.0° | 180.0° |
| S18 | C17 | C16 | C19 | 177.2° | 180.0° |
| S18 | C17 | C16 | N15 | 0.4° | 0.0° |
| C17 | S18 | C14 | N15 | 0.3° | 0.0° |
| C17 | S18 | C14 | N13 | 178.7° | 179.8° |
| C16 | C17 | S18 | C14 | 0.1° | 0.0° |
| C17 | C16 | C19 | N15 | 176.7° | 180.0° |
| C17 | C16 | C19 | C24 | 152.3° | 180.0° |
| C17 | C16 | N15 | C14 | 0.7° | 0.0° |
| S18 | C14 | N15 | C16 | 0.6° | 0.0° |
| S18 | C14 | N15 | N13 | 178.4° | 179.8° |
| S18 | C14 | N13 | N12 | 20.9° | 0.3° |
| S18 | C14 | N13 | H7 | 159.1° | 179.7° |
| C14 | S18 | C17 | H8 | 179.9° | 180.0° |
| C22 | C23 | C24 | C19 | 1.4° | 0.1° |
| C22 | C23 | C24 | O25 | 179.8° | 180.0° |
| C22 | C23 | O25 | C26 | 172.8° | 0.0° |
| C22 | C23 | C24 | H9 | 178.6° | 180.0° |
| C23 | C22 | C21 | H14 | 179.7° | 179.7° |
| C1 | C6 | C5 | H4 | 180.0° | 179.7° |
| C6 | C1 | C2 | H5 | 180.0° | 179.7° |
| C1 | C6 | C5 | C4 | 0.2° | 0.0° |
| C6 | C1 | C2 | C11 | 179.2° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.6° |
| C1 | C6 | C5 | H3 | 179.8° | 180.0° |
| C5 | C6 | C1 | C2 | 0.1° | 0.3° |
| C6 | C5 | C4 | H3 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.7° | 0.0° |
| C6 | C5 | C4 | H2 | 179.3° | 180.0° |
| C5 | C6 | C1 | H5 | 179.9° | 180.0° |
| C19 | C16 | N15 | C14 | 177.6° | 180.0° |
| C16 | C19 | C24 | C23 | 178.6° | 180.0° |
| C19 | C16 | C17 | H8 | 2.8° | 0.0° |
| C16 | C19 | C24 | H9 | 1.4° | 0.1° |
| C16 | C19 | C20 | H15 | 1.7° | 0.3° |
| C24 | C19 | C16 | N15 | 31.0° | 0.0° |
| C19 | C24 | C23 | H9 | 180.0° | 179.9° |
| C19 | C24 | C23 | O25 | 178.8° | 180.0° |
| C24 | C19 | C20 | H15 | 178.0° | 179.9° |
| C16 | N15 | C14 | N13 | 179.0° | 179.7° |
| N15 | C16 | C17 | H8 | 179.6° | 180.0° |
| C1 | C2 | C11 | N12 | 28.7° | 174.1° |
| C1 | C2 | C11 | C3 | 179.3° | 179.4° |
| C1 | C2 | C3 | C4 | 0.6° | 0.6° |
| C1 | C2 | C3 | C7 | 179.1° | 179.7° |
| C2 | C1 | C6 | H4 | 179.9° | 180.0° |
| C1 | C2 | C11 | H6 | 151.3° | 5.9° |
| C5 | C4 | C3 | C2 | 0.9° | 0.3° |
| C5 | C4 | C3 | H2 | 180.0° | 180.0° |
| C5 | C4 | C3 | C7 | 179.5° | 180.0° |
| C4 | C5 | C6 | H4 | 179.8° | 179.7° |
| N15 | C14 | N13 | N12 | 157.3° | 180.0° |
| N15 | C14 | N13 | H7 | 22.7° | 0.0° |
| C14 | N13 | N12 | H7 | 180.0° | 180.0° |
| C14 | N13 | N12 | C11 | 168.4° | 180.0° |
| C24 | C23 | O25 | C26 | 7.4° | 180.0° |
| C24 | C23 | C22 | H13 | 180.0° | 180.0° |
| O25 | C23 | C24 | H9 | 1.2° | 0.1° |
| C23 | O25 | C26 | H10 | 180.0° | 60.0° |
| C23 | O25 | C26 | H11 | 60.0° | 60.0° |
| C23 | O25 | C26 | H12 | 60.0° | 180.0° |
| O25 | C23 | C22 | H13 | 0.2° | 0.0° |
| N13 | N12 | C11 | C2 | 178.8° | 180.0° |
| N13 | N12 | C11 | H6 | 1.2° | 0.0° |
| N12 | C11 | C2 | H6 | 180.0° | 180.0° |
| N12 | C11 | C2 | C3 | 150.6° | 6.5° |
| C11 | N12 | N13 | H7 | 11.6° | 0.0° |
| C11 | C2 | C3 | C4 | 178.7° | 180.0° |
| C11 | C2 | C3 | C7 | 0.2° | 0.3° |
| C11 | C2 | C1 | H5 | 0.8° | 0.3° |
| C2 | C3 | C4 | C7 | 178.6° | 179.7° |
| C2 | C3 | C7 | O9 | 153.6° | 54.6° |
| C2 | C3 | C7 | O8 | 27.4° | 125.2° |
| C2 | C3 | C4 | H2 | 179.2° | 179.7° |
| C3 | C2 | C1 | H5 | 179.9° | 179.7° |
| C3 | C2 | C11 | H6 | 29.4° | 173.5° |
| C4 | C3 | C7 | O9 | 24.9° | 125.7° |
| C4 | C3 | C7 | O8 | 154.1° | 54.5° |
| C3 | C4 | C5 | H3 | 179.3° | 180.0° |
| O25 | C26 | H10 | H11 | 120.0° | 120.0° |
| O25 | C26 | H10 | H12 | 120.0° | 120.0° |
| O25 | C26 | H11 | H12 | 120.0° | 120.0° |
| C3 | C7 | O9 | O8 | 179.0° | 179.8° |
| C3 | C7 | O8 | H1 | 178.9° | 179.8° |
| C7 | C3 | C4 | H2 | 0.6° | 0.0° |
| O9 | C7 | O8 | H1 | 0.0° | 0.0° |
| H2 | C4 | C5 | H3 | 0.7° | 0.0° |
| H3 | C5 | C6 | H4 | 0.2° | 0.3° |
| H4 | C6 | C1 | H5 | 0.1° | 0.3° |
| H10 | C26 | H11 | H12 | 120.0° | 120.0° |
| H13 | C22 | C21 | H14 | 0.3° | 0.3° |
| H14 | C21 | C20 | H15 | 0.6° | 0.5° |
