XS0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C25 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.35Å | Aromatic |
| I28 | C24 | sing | 2.09Å | 2.11Å | |
| C24 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C27 | C22 | doub | 1.38Å | 1.42Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C21 | sing | 1.51Å | 1.61Å | |
| C21 | N20 | sing | 1.46Å | 1.51Å | |
| N20 | C14 | sing | 1.38Å | 1.44Å | |
| N15 | C14 | doub | 1.33Å | 1.30Å | Aromatic |
| N15 | C16 | sing | 1.32Å | 1.34Å | Aromatic |
| C14 | C13 | sing | 1.41Å | 1.42Å | Aromatic |
| CL19 | C16 | sing | 1.74Å | 1.89Å | |
| C16 | N17 | doub | 1.32Å | 1.32Å | Aromatic |
| C13 | N12 | sing | 1.36Å | 1.35Å | Aromatic |
| C13 | C18 | doub | 1.40Å | 1.34Å | Aromatic |
| N12 | C11 | doub | 1.30Å | 1.30Å | Aromatic |
| N17 | C18 | sing | 1.33Å | 1.33Å | Aromatic |
| C18 | N10 | sing | 1.37Å | 1.31Å | Aromatic |
| C11 | N10 | sing | 1.36Å | 1.35Å | Aromatic |
| N10 | C08 | sing | 1.47Å | 1.46Å | |
| C08 | O09 | sing | 1.44Å | 1.32Å | |
| C08 | C07 | sing | 1.54Å | 1.64Å | |
| O09 | C05 | sing | 1.44Å | 1.53Å | |
| C05 | C03 | sing | 1.51Å | 1.48Å | |
| C05 | C06 | sing | 1.54Å | 1.59Å | |
| C07 | O29 | sing | 1.43Å | 1.43Å | |
| C07 | C06 | sing | 1.54Å | 1.29Å | |
| O04 | C03 | doub | 1.21Å | 1.20Å | |
| C03 | N02 | sing | 1.35Å | 1.47Å | |
| N02 | C01 | sing | 1.46Å | 1.55Å | |
| C06 | O30 | sing | 1.43Å | 1.39Å | |
| C21 | H1 | sing | 1.09Å | 1.10Å | |
| C21 | H2 | sing | 1.09Å | 1.10Å | |
| C26 | H3 | sing | 1.08Å | 1.08Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| N02 | H7 | sing | 0.97Å | 1.00Å | |
| C05 | H8 | sing | 1.09Å | 1.10Å | |
| C06 | H9 | sing | 1.09Å | 1.10Å | |
| C07 | H10 | sing | 1.09Å | 1.10Å | |
| C08 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| N20 | H13 | sing | 0.97Å | 1.00Å | |
| C23 | H14 | sing | 1.08Å | 1.08Å | |
| C25 | H15 | sing | 1.08Å | 1.08Å | |
| C27 | H16 | sing | 1.08Å | 1.08Å | |
| O29 | H17 | sing | 0.97Å | 0.95Å | |
| O30 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C26 | C25 | C24 | 119.8° | 120.0° |
| C25 | C26 | C27 | 119.5° | 120.0° |
| C25 | C26 | H3 | 120.2° | 120.0° |
| C26 | C25 | H15 | 120.1° | 120.0° |
| C25 | C24 | I28 | 118.1° | 120.0° |
| C25 | C24 | C23 | 120.9° | 120.0° |
| C24 | C25 | H15 | 120.1° | 120.0° |
| C26 | C27 | C22 | 120.7° | 120.0° |
| C27 | C26 | H3 | 120.2° | 120.0° |
| C26 | C27 | H16 | 119.7° | 120.0° |
| I28 | C24 | C23 | 121.0° | 120.0° |
| C24 | C23 | C22 | 119.1° | 120.0° |
| C24 | C23 | H14 | 120.5° | 120.0° |
| C27 | C22 | C23 | 120.0° | 120.0° |
| C27 | C22 | C21 | 118.7° | 120.0° |
| C22 | C27 | H16 | 119.6° | 120.0° |
| C23 | C22 | C21 | 121.4° | 120.0° |
| C22 | C23 | H14 | 120.5° | 120.0° |
| C22 | C21 | N20 | 111.2° | 109.5° |
| C22 | C21 | H1 | 109.1° | 109.5° |
| C22 | C21 | H2 | 109.0° | 109.5° |
| C21 | N20 | C14 | 115.1° | 120.0° |
| N20 | C21 | H1 | 109.0° | 109.5° |
| N20 | C21 | H2 | 109.1° | 109.5° |
| C21 | N20 | H13 | 108.0° | 120.0° |
| N20 | C14 | N15 | 120.7° | 120.8° |
| N20 | C14 | C13 | 118.9° | 120.8° |
| C14 | N20 | H13 | 108.0° | 120.0° |
| C14 | N15 | C16 | 119.8° | 121.2° |
| N15 | C14 | C13 | 120.5° | 118.4° |
| N15 | C16 | CL19 | 121.2° | 118.8° |
| N15 | C16 | N17 | 121.5° | 122.4° |
| C14 | C13 | N12 | 135.0° | 134.6° |
| C14 | C13 | C18 | 117.1° | 118.2° |
| CL19 | C16 | N17 | 117.3° | 118.8° |
| C16 | N17 | C18 | 120.3° | 120.6° |
| N12 | C13 | C18 | 107.9° | 107.1° |
| C13 | N12 | C11 | 107.6° | 109.4° |
| C13 | C18 | N17 | 120.9° | 119.1° |
| C13 | C18 | N10 | 107.8° | 106.0° |
| N12 | C11 | N10 | 108.6° | 110.0° |
| N12 | C11 | H12 | 125.7° | 124.9° |
| N17 | C18 | N10 | 131.3° | 134.9° |
| C18 | N10 | C11 | 108.2° | 107.4° |
| C18 | N10 | C08 | 122.7° | 126.3° |
| C11 | N10 | C08 | 129.1° | 126.3° |
| N10 | C11 | H12 | 125.7° | 125.1° |
| N10 | C08 | O09 | 96.0° | 110.4° |
| N10 | C08 | C07 | 124.1° | 110.4° |
| N10 | C08 | H11 | 109.6° | 110.4° |
| O09 | C08 | C07 | 107.4° | 104.8° |
| C08 | O09 | C05 | 105.1° | 105.2° |
| O09 | C08 | H11 | 111.8° | 110.4° |
| C08 | C07 | O29 | 107.4° | 110.5° |
| C08 | C07 | C06 | 108.0° | 104.1° |
| C08 | C07 | H10 | 106.7° | 110.6° |
| C07 | C08 | H11 | 107.4° | 110.4° |
| O09 | C05 | C03 | 104.9° | 110.4° |
| O09 | C05 | C06 | 103.5° | 104.8° |
| O09 | C05 | H8 | 112.4° | 110.4° |
| C03 | C05 | C06 | 110.7° | 110.4° |
| C05 | C03 | O04 | 119.2° | 120.0° |
| C05 | C03 | N02 | 121.6° | 120.0° |
| C03 | C05 | H8 | 113.2° | 110.3° |
| C05 | C06 | C07 | 106.9° | 104.1° |
| C05 | C06 | O30 | 110.1° | 110.5° |
| C06 | C05 | H8 | 111.5° | 110.4° |
| C05 | C06 | H9 | 107.4° | 110.5° |
| O29 | C07 | C06 | 113.7° | 110.5° |
| O29 | C07 | H10 | 109.3° | 110.4° |
| C07 | O29 | H17 | 109.5° | 114.0° |
| C07 | C06 | O30 | 110.8° | 110.6° |
| C07 | C06 | H9 | 111.6° | 110.7° |
| C06 | C07 | H10 | 111.4° | 110.5° |
| O04 | C03 | N02 | 119.2° | 120.0° |
| C03 | N02 | C01 | 120.3° | 120.0° |
| C03 | N02 | H7 | 119.8° | 120.0° |
| N02 | C01 | H4 | 109.5° | 109.4° |
| N02 | C01 | H5 | 109.5° | 109.5° |
| N02 | C01 | H6 | 109.5° | 109.4° |
| C01 | N02 | H7 | 119.8° | 120.0° |
| O30 | C06 | H9 | 109.9° | 110.4° |
| C06 | O30 | H18 | 109.5° | 114.0° |
| H1 | C21 | H2 | 109.5° | 109.5° |
| H4 | C01 | H5 | 109.5° | 109.5° |
| H4 | C01 | H6 | 109.5° | 109.5° |
| H5 | C01 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C26 | C25 | C24 | H15 | 180.0° | 179.7° |
| C25 | C26 | C27 | H3 | 180.0° | 179.9° |
| C26 | C25 | C24 | I28 | 179.9° | 179.8° |
| C26 | C25 | C24 | C23 | 0.0° | 0.3° |
| C25 | C26 | C27 | C22 | 0.6° | 0.1° |
| C25 | C26 | C27 | H16 | 179.4° | 180.0° |
| C24 | C25 | C26 | C27 | 0.3° | 0.2° |
| C25 | C24 | I28 | C23 | 179.8° | 179.9° |
| C25 | C24 | C23 | C22 | 0.2° | 0.1° |
| C24 | C25 | C26 | H3 | 179.7° | 179.7° |
| C25 | C24 | C23 | H14 | 179.8° | 180.0° |
| C26 | C27 | C22 | H16 | 180.0° | 179.9° |
| C26 | C27 | C22 | C23 | 0.7° | 0.3° |
| C26 | C27 | C22 | C21 | 179.9° | 180.0° |
| C27 | C26 | C25 | H15 | 179.7° | 180.0° |
| I28 | C24 | C23 | C22 | 180.0° | 180.0° |
| I28 | C24 | C23 | H14 | 0.0° | 0.1° |
| I28 | C24 | C25 | H15 | 0.1° | 0.1° |
| C24 | C23 | C22 | C27 | 0.5° | 0.2° |
| C24 | C23 | C22 | H14 | 180.0° | 180.0° |
| C24 | C23 | C22 | C21 | 179.8° | 180.0° |
| C23 | C24 | C25 | H15 | 180.0° | 180.0° |
| C27 | C22 | C23 | C21 | 179.3° | 179.8° |
| C27 | C22 | C21 | N20 | 89.1° | 90.3° |
| C27 | C22 | C21 | H1 | 31.1° | 29.7° |
| C27 | C22 | C21 | H2 | 150.6° | 149.7° |
| C22 | C27 | C26 | H3 | 179.4° | 180.0° |
| C27 | C22 | C23 | H14 | 179.5° | 179.7° |
| C23 | C22 | C21 | N20 | 91.5° | 90.0° |
| C23 | C22 | C21 | H1 | 148.2° | 150.0° |
| C23 | C22 | C21 | H2 | 28.7° | 30.1° |
| C23 | C22 | C27 | H16 | 179.3° | 179.8° |
| C22 | C21 | N20 | H1 | 120.3° | 120.0° |
| C22 | C21 | N20 | H2 | 120.2° | 120.0° |
| C22 | C21 | N20 | C14 | 98.1° | 180.0° |
| C22 | C21 | H1 | H2 | 119.2° | 120.0° |
| C22 | C21 | N20 | H13 | 22.7° | 0.0° |
| C21 | C22 | C23 | H14 | 0.2° | 0.0° |
| C21 | C22 | C27 | H16 | 0.0° | 0.0° |
| C21 | N20 | C14 | H13 | 120.8° | 179.9° |
| C21 | N20 | C14 | N15 | 54.1° | 0.0° |
| C21 | N20 | C14 | C13 | 125.0° | 180.0° |
| N20 | C21 | H1 | H2 | 119.2° | 120.0° |
| N20 | C14 | N15 | C13 | 179.1° | 180.0° |
| N20 | C14 | N15 | C16 | 179.8° | 180.0° |
| N20 | C14 | C13 | N12 | 0.7° | 0.0° |
| N20 | C14 | C13 | C18 | 179.2° | 180.0° |
| C14 | N20 | C21 | H1 | 141.6° | 60.0° |
| C14 | N20 | C21 | H2 | 22.1° | 60.0° |
| C14 | N15 | C16 | CL19 | 179.4° | 180.0° |
| C14 | N15 | C16 | N17 | 0.6° | 0.0° |
| N15 | C14 | C13 | N12 | 179.8° | 179.9° |
| N15 | C14 | C13 | C18 | 0.1° | 0.0° |
| N15 | C14 | N20 | H13 | 66.7° | 180.0° |
| C16 | N15 | C14 | C13 | 0.7° | 0.0° |
| N15 | C16 | CL19 | N17 | 180.0° | 180.0° |
| N15 | C16 | N17 | C18 | 0.1° | 0.0° |
| C14 | C13 | N12 | C18 | 179.9° | 179.9° |
| C14 | C13 | N12 | C11 | 179.2° | 180.0° |
| C14 | C13 | C18 | N17 | 0.7° | 0.0° |
| C14 | C13 | C18 | N10 | 179.6° | 180.0° |
| C13 | C14 | N20 | H13 | 114.2° | 0.1° |
| CL19 | C16 | N17 | C18 | 179.9° | 180.0° |
| C16 | N17 | C18 | C13 | 0.8° | 0.0° |
| C16 | N17 | C18 | N10 | 179.5° | 180.0° |
| N12 | C13 | C18 | N17 | 179.4° | 180.0° |
| N12 | C13 | C18 | N10 | 0.4° | 0.0° |
| C13 | N12 | C11 | N10 | 1.0° | 0.0° |
| C13 | N12 | C11 | H12 | 179.0° | 180.0° |
| C18 | C13 | N12 | C11 | 0.9° | 0.0° |
| C13 | C18 | N17 | N10 | 178.7° | 180.0° |
| C13 | C18 | N10 | C11 | 0.2° | 0.0° |
| C13 | C18 | N10 | C08 | 179.1° | 180.0° |
| N12 | C11 | N10 | C18 | 0.7° | 0.0° |
| N12 | C11 | N10 | H12 | 180.0° | 179.9° |
| N12 | C11 | N10 | C08 | 179.6° | 180.0° |
| N17 | C18 | N10 | C11 | 178.7° | 180.0° |
| N17 | C18 | N10 | C08 | 0.3° | 0.0° |
| C18 | N10 | C11 | C08 | 178.8° | 180.0° |
| C18 | N10 | C08 | O09 | 156.7° | 156.4° |
| C18 | N10 | C08 | C07 | 87.5° | 88.2° |
| C18 | N10 | C08 | H11 | 41.1° | 34.1° |
| C18 | N10 | C11 | H12 | 179.3° | 180.0° |
| C11 | N10 | C08 | O09 | 24.6° | 23.6° |
| C11 | N10 | C08 | C07 | 91.2° | 91.8° |
| C11 | N10 | C08 | H11 | 140.2° | 145.9° |
| N10 | C08 | O09 | C07 | 128.6° | 118.8° |
| N10 | C08 | O09 | H11 | 113.8° | 122.3° |
| N10 | C08 | C07 | H11 | 129.5° | 122.3° |
| N10 | C08 | O09 | C05 | 155.1° | 159.3° |
| N10 | C08 | C07 | O29 | 114.2° | 98.6° |
| N10 | C08 | C07 | C06 | 122.8° | 142.8° |
| N10 | C08 | C07 | H10 | 2.9° | 24.1° |
| C08 | N10 | C11 | H12 | 0.5° | 0.0° |
| O09 | C08 | C07 | H11 | 120.4° | 118.8° |
| C08 | O09 | C05 | C03 | 146.7° | 159.3° |
| C08 | O09 | C05 | C06 | 30.6° | 40.5° |
| O09 | C08 | C07 | O29 | 135.7° | 142.6° |
| O09 | C08 | C07 | C06 | 12.7° | 24.0° |
| C08 | O09 | C05 | H8 | 89.9° | 78.4° |
| O09 | C08 | C07 | H10 | 107.2° | 94.7° |
| C07 | C08 | O09 | C05 | 26.5° | 40.5° |
| C08 | C07 | C06 | C05 | 7.4° | 0.0° |
| C08 | C07 | O29 | C06 | 119.4° | 114.6° |
| C08 | C07 | O29 | H10 | 115.4° | 122.8° |
| C08 | C07 | C06 | H10 | 116.9° | 118.8° |
| C08 | C07 | C06 | O30 | 127.3° | 118.6° |
| C08 | C07 | C06 | H9 | 109.8° | 118.7° |
| C08 | C07 | O29 | H17 | 180.0° | 176.1° |
| O09 | C05 | C03 | C06 | 111.1° | 115.4° |
| O09 | C05 | C03 | H8 | 122.9° | 122.3° |
| O09 | C05 | C06 | H8 | 121.1° | 118.9° |
| O09 | C05 | C06 | C07 | 22.6° | 24.0° |
| O09 | C05 | C03 | O04 | 42.9° | 0.4° |
| O09 | C05 | C03 | N02 | 135.9° | 179.6° |
| O09 | C05 | C06 | O30 | 143.1° | 142.7° |
| O09 | C05 | C06 | H9 | 97.3° | 94.8° |
| C05 | O09 | C08 | H11 | 91.1° | 78.4° |
| C03 | C05 | C06 | H8 | 126.9° | 122.2° |
| C03 | C05 | C06 | C07 | 134.6° | 142.8° |
| C05 | C03 | O04 | N02 | 178.8° | 179.9° |
| C05 | C03 | N02 | C01 | 179.2° | 180.0° |
| C03 | C05 | C06 | O30 | 105.0° | 98.5° |
| C05 | C03 | N02 | H7 | 0.8° | 0.0° |
| C03 | C05 | C06 | H9 | 14.7° | 24.0° |
| C05 | C06 | C07 | O29 | 111.7° | 118.7° |
| C05 | C06 | C07 | O30 | 120.0° | 118.6° |
| C05 | C06 | C07 | H9 | 117.1° | 118.7° |
| C06 | C05 | C03 | O04 | 68.2° | 115.0° |
| C06 | C05 | C03 | N02 | 113.0° | 65.0° |
| C05 | C06 | O30 | H9 | 118.1° | 122.5° |
| C05 | C06 | C07 | H10 | 124.2° | 118.8° |
| C05 | C06 | O30 | H18 | 180.0° | 61.5° |
| O29 | C07 | C06 | H10 | 124.1° | 122.5° |
| O29 | C07 | C06 | O30 | 8.3° | 0.0° |
| O29 | C07 | C06 | H9 | 131.2° | 122.6° |
| O29 | C07 | C08 | H11 | 15.3° | 23.8° |
| C07 | C06 | O30 | H9 | 123.9° | 122.8° |
| C07 | C06 | C05 | H8 | 98.5° | 95.0° |
| C06 | C07 | C08 | H11 | 107.7° | 94.9° |
| C06 | C07 | O29 | H17 | 60.6° | 61.5° |
| C07 | C06 | O30 | H18 | 62.0° | 176.1° |
| O04 | C03 | N02 | C01 | 0.4° | 0.0° |
| O04 | C03 | N02 | H7 | 179.6° | 180.0° |
| O04 | C03 | C05 | H8 | 165.8° | 122.7° |
| C03 | N02 | C01 | H7 | 180.0° | 180.0° |
| C03 | N02 | C01 | H4 | 180.0° | 60.0° |
| C03 | N02 | C01 | H5 | 60.0° | 180.0° |
| C03 | N02 | C01 | H6 | 60.0° | 60.0° |
| N02 | C03 | C05 | H8 | 13.0° | 57.3° |
| N02 | C01 | H4 | H5 | 120.0° | 120.0° |
| N02 | C01 | H4 | H6 | 120.0° | 120.0° |
| N02 | C01 | H5 | H6 | 120.0° | 120.0° |
| O30 | C06 | C05 | H8 | 22.0° | 23.7° |
| O30 | C06 | C07 | H10 | 115.8° | 122.6° |
| H1 | C21 | N20 | H13 | 97.6° | 120.0° |
| H2 | C21 | N20 | H13 | 142.9° | 120.0° |
| H3 | C26 | C25 | H15 | 0.3° | 0.0° |
| H3 | C26 | C27 | H16 | 0.6° | 0.1° |
| H4 | C01 | H5 | H6 | 120.0° | 120.1° |
| H4 | C01 | N02 | H7 | 0.0° | 120.0° |
| H5 | C01 | N02 | H7 | 120.0° | 0.0° |
| H6 | C01 | N02 | H7 | 120.0° | 120.0° |
| H8 | C05 | C06 | H9 | 141.6° | 146.2° |
| H9 | C06 | C07 | H10 | 7.1° | 0.1° |
| H9 | C06 | O30 | H18 | 61.9° | 61.1° |
| H10 | C07 | C08 | H11 | 132.4° | 146.4° |
| H10 | C07 | O29 | H17 | 64.6° | 61.1° |
