SXI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | doub | 1.38Å | 1.35Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.34Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.37Å | Aromatic |
| CL | C15 | sing | 1.74Å | 1.67Å | |
| C15 | C | doub | 1.40Å | 1.37Å | Aromatic |
| C12 | C1 | doub | 1.39Å | 1.35Å | Aromatic |
| C11 | C10 | sing | 1.53Å | 1.47Å | |
| C11 | C2 | sing | 1.53Å | 1.47Å | |
| C | C1 | sing | 1.40Å | 1.37Å | Aromatic |
| C | C16 | sing | 1.48Å | 1.45Å | |
| C1 | O | sing | 1.36Å | 1.29Å | |
| C10 | C5 | sing | 1.53Å | 1.49Å | |
| N1 | C16 | sing | 1.36Å | 1.34Å | Aromatic |
| N1 | N2 | sing | 1.41Å | 1.32Å | Aromatic |
| C16 | N4 | doub | 1.32Å | 1.38Å | Aromatic |
| O | C2 | sing | 1.43Å | 1.37Å | |
| C2 | C3 | sing | 1.53Å | 1.48Å | |
| C5 | C6 | sing | 1.53Å | 1.46Å | |
| C5 | C4 | sing | 1.53Å | 1.46Å | |
| C6 | N | sing | 1.47Å | 1.42Å | |
| N2 | N3 | doub | 1.29Å | 1.26Å | Aromatic |
| N4 | N3 | sing | 1.28Å | 1.34Å | Aromatic |
| C3 | C4 | sing | 1.53Å | 1.48Å | |
| C4 | C8 | sing | 1.53Å | 1.52Å | |
| N | C7 | sing | 1.47Å | 1.38Å | |
| C8 | C7 | sing | 1.53Å | 1.48Å | |
| C7 | C9 | sing | 1.51Å | 1.48Å | |
| C9 | O2 | doub | 1.21Å | 1.29Å | |
| C9 | O1 | sing | 1.34Å | 1.29Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| N | H18 | sing | 1.01Å | 1.00Å | |
| C8 | H20 | sing | 1.09Å | 1.10Å | |
| C8 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C14 | C15 | 117.9° | 120.3° |
| C14 | C13 | C12 | 119.8° | 120.4° |
| C13 | C14 | H11 | 121.0° | 119.9° |
| C14 | C13 | H12 | 120.1° | 119.8° |
| C14 | C15 | CL | 113.8° | 120.1° |
| C14 | C15 | C | 125.0° | 119.9° |
| C15 | C14 | H11 | 121.0° | 119.8° |
| C13 | C12 | C1 | 120.6° | 120.1° |
| C12 | C13 | H12 | 120.1° | 119.8° |
| C13 | C12 | H13 | 119.7° | 119.9° |
| CL | C15 | C | 121.1° | 120.0° |
| C15 | C | C1 | 115.1° | 119.6° |
| C15 | C | C16 | 121.9° | 120.2° |
| C12 | C1 | C | 121.4° | 119.8° |
| C12 | C1 | O | 114.8° | 120.1° |
| C1 | C12 | H13 | 119.7° | 120.0° |
| C10 | C11 | C2 | 105.7° | 109.3° |
| C11 | C10 | C5 | 113.0° | 109.6° |
| C10 | C11 | H14 | 110.4° | 109.5° |
| C10 | C11 | H15 | 110.4° | 109.5° |
| C11 | C10 | H16 | 108.6° | 109.4° |
| C11 | C10 | H17 | 108.6° | 109.4° |
| C11 | C2 | O | 101.7° | 109.5° |
| C11 | C2 | C3 | 108.0° | 109.4° |
| C11 | C2 | H10 | 113.5° | 109.5° |
| C2 | C11 | H14 | 110.4° | 109.5° |
| C2 | C11 | H15 | 110.4° | 109.5° |
| C1 | C | C16 | 122.9° | 120.2° |
| C | C1 | O | 123.8° | 120.1° |
| C | C16 | N1 | 127.7° | 126.5° |
| C | C16 | N4 | 127.8° | 126.5° |
| C1 | O | C2 | 113.5° | 117.0° |
| C10 | C5 | C6 | 111.5° | 109.7° |
| C10 | C5 | C4 | 110.3° | 109.8° |
| C10 | C5 | H6 | 109.7° | 109.2° |
| C5 | C10 | H16 | 108.6° | 109.4° |
| C5 | C10 | H17 | 108.6° | 109.5° |
| C16 | N1 | N2 | 107.7° | 105.2° |
| N1 | C16 | N4 | 104.5° | 107.0° |
| C16 | N1 | H5 | 126.1° | 127.4° |
| N1 | N2 | N3 | 112.0° | 106.9° |
| N2 | N1 | H5 | 126.2° | 127.4° |
| C16 | N4 | N3 | 108.3° | 110.5° |
| O | C2 | C3 | 103.7° | 109.5° |
| O | C2 | H10 | 115.4° | 109.4° |
| C2 | C3 | C4 | 110.8° | 109.6° |
| C2 | C3 | H8 | 109.1° | 109.5° |
| C2 | C3 | H9 | 109.2° | 109.4° |
| C3 | C2 | H10 | 113.4° | 109.5° |
| C6 | C5 | C4 | 105.1° | 109.3° |
| C5 | C6 | N | 108.2° | 109.5° |
| C5 | C6 | H3 | 109.8° | 109.5° |
| C5 | C6 | H4 | 109.8° | 109.5° |
| C6 | C5 | H6 | 110.0° | 109.4° |
| C5 | C4 | C3 | 108.2° | 109.5° |
| C5 | C4 | C8 | 111.8° | 108.9° |
| C4 | C5 | H6 | 110.1° | 109.4° |
| C5 | C4 | H7 | 110.5° | 109.6° |
| C6 | N | C7 | 111.2° | 111.3° |
| N | C6 | H3 | 109.8° | 109.5° |
| N | C6 | H4 | 109.8° | 109.4° |
| C6 | N | H18 | 109.0° | 111.0° |
| N2 | N3 | N4 | 107.4° | 110.4° |
| C3 | C4 | C8 | 106.3° | 109.1° |
| C3 | C4 | H7 | 110.2° | 110.0° |
| C4 | C3 | H8 | 109.1° | 109.4° |
| C4 | C3 | H9 | 109.1° | 109.4° |
| C4 | C8 | C7 | 117.6° | 109.2° |
| C8 | C4 | H7 | 109.7° | 109.7° |
| C4 | C8 | H20 | 107.4° | 109.6° |
| C4 | C8 | H21 | 107.4° | 109.5° |
| N | C7 | C8 | 108.0° | 109.6° |
| N | C7 | C9 | 113.6° | 109.4° |
| N | C7 | H2 | 109.9° | 109.4° |
| C7 | N | H18 | 109.0° | 110.9° |
| C8 | C7 | C9 | 108.2° | 109.5° |
| C8 | C7 | H2 | 108.5° | 109.4° |
| C7 | C8 | H20 | 107.4° | 109.5° |
| C7 | C8 | H21 | 107.4° | 109.5° |
| C7 | C9 | O2 | 127.6° | 120.0° |
| C7 | C9 | O1 | 118.1° | 119.9° |
| C9 | C7 | H2 | 108.6° | 109.4° |
| O2 | C9 | O1 | 114.2° | 120.1° |
| C9 | O1 | H1 | 109.5° | 117.0° |
| H3 | C6 | H4 | 109.5° | 109.5° |
| H8 | C3 | H9 | 109.5° | 109.5° |
| H14 | C11 | H15 | 109.5° | 109.5° |
| H16 | C10 | H17 | 109.5° | 109.4° |
| H20 | C8 | H21 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C14 | C15 | H11 | 180.0° | 179.7° |
| C14 | C13 | C12 | H12 | 180.0° | 179.8° |
| C13 | C14 | C15 | CL | 177.7° | 179.7° |
| C13 | C14 | C15 | C | 0.7° | 0.3° |
| C14 | C13 | C12 | C1 | 0.6° | 0.0° |
| C14 | C13 | C12 | H13 | 179.4° | 180.0° |
| C15 | C14 | C13 | C12 | 0.5° | 0.3° |
| C14 | C15 | CL | C | 178.5° | 180.0° |
| C14 | C15 | C | C1 | 1.8° | 0.0° |
| C14 | C15 | C | C16 | 175.4° | 180.0° |
| C15 | C14 | C13 | H12 | 179.5° | 180.0° |
| C13 | C12 | C1 | H13 | 180.0° | 180.0° |
| C13 | C12 | C1 | C | 0.6° | 0.2° |
| C13 | C12 | C1 | O | 178.4° | 180.0° |
| C12 | C13 | C14 | H11 | 179.5° | 179.9° |
| CL | C15 | C | C1 | 176.5° | 180.0° |
| CL | C15 | C | C16 | 6.3° | 0.0° |
| CL | C15 | C14 | H11 | 2.3° | 0.1° |
| C15 | C | C1 | C12 | 1.7° | 0.2° |
| C15 | C | C1 | C16 | 177.1° | 179.9° |
| C15 | C | C1 | O | 177.3° | 180.0° |
| C15 | C | C16 | N1 | 94.7° | 174.2° |
| C15 | C | C16 | N4 | 85.1° | 5.9° |
| C | C15 | C14 | H11 | 179.3° | 180.0° |
| C12 | C1 | C | O | 179.0° | 179.8° |
| C12 | C1 | C | C16 | 175.4° | 179.7° |
| C12 | C1 | O | C2 | 19.3° | 5.3° |
| C1 | C12 | C13 | H12 | 179.4° | 179.8° |
| C10 | C11 | C2 | H14 | 119.4° | 120.0° |
| C10 | C11 | C2 | H15 | 119.4° | 120.0° |
| C11 | C10 | C5 | H16 | 120.5° | 120.0° |
| C11 | C10 | C5 | H17 | 120.5° | 120.1° |
| C10 | C11 | C2 | O | 171.4° | 179.8° |
| C10 | C11 | C2 | C3 | 62.7° | 60.2° |
| C11 | C10 | C5 | C6 | 58.7° | 60.5° |
| C11 | C10 | C5 | C4 | 57.7° | 59.6° |
| C11 | C10 | C5 | H6 | 179.2° | 179.6° |
| C10 | C11 | C2 | H10 | 64.0° | 59.8° |
| C10 | C11 | H14 | H15 | 121.7° | 120.1° |
| C11 | C10 | H16 | H17 | 118.4° | 119.9° |
| C11 | C2 | O | C1 | 85.4° | 85.4° |
| C2 | C11 | C10 | C5 | 60.4° | 59.9° |
| C11 | C2 | O | C3 | 112.0° | 120.0° |
| C11 | C2 | O | H10 | 123.3° | 120.0° |
| C11 | C2 | C3 | H10 | 126.8° | 120.0° |
| C11 | C2 | C3 | C4 | 65.6° | 60.2° |
| C11 | C2 | C3 | H8 | 54.6° | 179.8° |
| C11 | C2 | C3 | H9 | 174.2° | 59.8° |
| C2 | C11 | H14 | H15 | 121.8° | 120.1° |
| C2 | C11 | C10 | H16 | 60.1° | 179.9° |
| C2 | C11 | C10 | H17 | 179.1° | 60.2° |
| C1 | C | C16 | N1 | 82.2° | 5.8° |
| C1 | C | C16 | N4 | 97.9° | 174.1° |
| C | C1 | O | C2 | 159.7° | 174.9° |
| C | C1 | C12 | H13 | 179.4° | 179.8° |
| C16 | C | C1 | O | 5.6° | 0.0° |
| C | C16 | N1 | N4 | 179.9° | 179.9° |
| C | C16 | N1 | N2 | 180.0° | 180.0° |
| C | C16 | N4 | N3 | 180.0° | 179.9° |
| C | C16 | N1 | H5 | 0.0° | 0.1° |
| C1 | O | C2 | C3 | 162.6° | 154.6° |
| C1 | O | C2 | H10 | 37.9° | 34.6° |
| O | C1 | C12 | H13 | 1.6° | 0.0° |
| C10 | C5 | C6 | C4 | 119.5° | 120.4° |
| C10 | C5 | C6 | H6 | 121.9° | 119.8° |
| C10 | C5 | C4 | H6 | 121.2° | 119.8° |
| C10 | C5 | C6 | N | 171.7° | 179.8° |
| C10 | C5 | C4 | C3 | 54.4° | 59.3° |
| C10 | C5 | C4 | C8 | 171.2° | 178.6° |
| C10 | C5 | C6 | H3 | 51.9° | 60.2° |
| C10 | C5 | C6 | H4 | 68.5° | 59.9° |
| C10 | C5 | C4 | H7 | 66.3° | 61.4° |
| C5 | C10 | C11 | H14 | 59.0° | 179.9° |
| C5 | C10 | C11 | H15 | 179.8° | 60.0° |
| C5 | C10 | H16 | H17 | 118.4° | 120.0° |
| C16 | N1 | N2 | H5 | 180.0° | 179.8° |
| C16 | N1 | N2 | N3 | 0.1° | 0.0° |
| N1 | C16 | N4 | N3 | 0.2° | 0.0° |
| N2 | N1 | C16 | N4 | 0.1° | 0.1° |
| N1 | N2 | N3 | N4 | 0.0° | 0.0° |
| C16 | N4 | N3 | N2 | 0.1° | 0.0° |
| N4 | C16 | N1 | H5 | 179.9° | 179.8° |
| O | C2 | C3 | H10 | 125.9° | 120.0° |
| O | C2 | C3 | C4 | 172.9° | 179.8° |
| O | C2 | C3 | H8 | 52.7° | 59.7° |
| O | C2 | C3 | H9 | 66.9° | 60.2° |
| O | C2 | C11 | H14 | 52.0° | 59.8° |
| O | C2 | C11 | H15 | 69.2° | 60.3° |
| C2 | C3 | C4 | C5 | 60.3° | 59.6° |
| C2 | C3 | C4 | H8 | 120.2° | 120.1° |
| C2 | C3 | C4 | H9 | 120.2° | 120.0° |
| C2 | C3 | C4 | C8 | 179.5° | 178.7° |
| C2 | C3 | C4 | H7 | 60.7° | 60.9° |
| C2 | C3 | H8 | H9 | 119.4° | 119.9° |
| C3 | C2 | C11 | H14 | 56.6° | 179.8° |
| C3 | C2 | C11 | H15 | 177.9° | 59.8° |
| C6 | C5 | C4 | H6 | 118.5° | 119.7° |
| C5 | C6 | N | H3 | 119.8° | 120.0° |
| C5 | C6 | N | H4 | 119.8° | 120.0° |
| C6 | C5 | C4 | C3 | 65.9° | 61.1° |
| C6 | C5 | C4 | C8 | 50.9° | 58.2° |
| C5 | C6 | N | C7 | 75.4° | 61.4° |
| C5 | C6 | H3 | H4 | 120.6° | 120.0° |
| C6 | C5 | C4 | H7 | 173.3° | 178.2° |
| C6 | C5 | C10 | H16 | 179.2° | 59.5° |
| C6 | C5 | C10 | H17 | 61.8° | 179.4° |
| C5 | C6 | N | H18 | 44.9° | 62.6° |
| C4 | C5 | C6 | N | 68.8° | 59.3° |
| C5 | C4 | C3 | C8 | 120.3° | 119.1° |
| C5 | C4 | C3 | H7 | 120.9° | 120.5° |
| C5 | C4 | C8 | H7 | 122.9° | 119.9° |
| C5 | C4 | C8 | C7 | 39.9° | 58.1° |
| C4 | C5 | C6 | H3 | 171.4° | 179.3° |
| C4 | C5 | C6 | H4 | 51.0° | 60.6° |
| C5 | C4 | C3 | H8 | 59.9° | 179.7° |
| C5 | C4 | C3 | H9 | 179.5° | 60.3° |
| C4 | C5 | C10 | H16 | 62.8° | 179.6° |
| C4 | C5 | C10 | H17 | 178.2° | 60.5° |
| C5 | C4 | C8 | H20 | 161.1° | 61.9° |
| C5 | C4 | C8 | H21 | 81.3° | 177.9° |
| C6 | N | C7 | H18 | 120.3° | 124.0° |
| C6 | N | C7 | C8 | 56.5° | 61.5° |
| C6 | N | C7 | C9 | 176.4° | 178.4° |
| C6 | N | C7 | H2 | 61.7° | 58.5° |
| N | C6 | H3 | H4 | 120.6° | 120.0° |
| N | C6 | C5 | H6 | 49.8° | 60.4° |
| N3 | N2 | N1 | H5 | 179.9° | 179.8° |
| C3 | C4 | C8 | H7 | 119.2° | 120.6° |
| C3 | C4 | C8 | C7 | 78.0° | 61.4° |
| C3 | C4 | C5 | H6 | 175.6° | 179.2° |
| C4 | C3 | H8 | H9 | 119.3° | 119.9° |
| C4 | C3 | C2 | H10 | 61.2° | 59.8° |
| C3 | C4 | C8 | H20 | 43.2° | 178.7° |
| C3 | C4 | C8 | H21 | 160.8° | 58.5° |
| C4 | C8 | C7 | N | 40.2° | 59.3° |
| C4 | C8 | C7 | H20 | 121.2° | 120.0° |
| C4 | C8 | C7 | H21 | 121.2° | 119.9° |
| C4 | C8 | C7 | C9 | 163.5° | 179.3° |
| C4 | C8 | C7 | H2 | 78.8° | 60.7° |
| C8 | C4 | C5 | H6 | 67.6° | 61.6° |
| C8 | C4 | C3 | H8 | 60.3° | 61.2° |
| C8 | C4 | C3 | H9 | 59.3° | 58.8° |
| C4 | C8 | H20 | H21 | 116.3° | 120.2° |
| N | C7 | C8 | C9 | 123.3° | 120.0° |
| N | C7 | C8 | H2 | 119.1° | 120.0° |
| N | C7 | C9 | H2 | 122.5° | 119.9° |
| N | C7 | C9 | O2 | 0.6° | 20.2° |
| N | C7 | C9 | O1 | 178.4° | 159.9° |
| C7 | N | C6 | H3 | 164.8° | 178.6° |
| C7 | N | C6 | H4 | 44.4° | 58.5° |
| N | C7 | C8 | H20 | 161.4° | 60.7° |
| N | C7 | C8 | H21 | 80.9° | 179.2° |
| C8 | C7 | C9 | H2 | 117.6° | 120.0° |
| C8 | C7 | C9 | O2 | 119.3° | 100.0° |
| C8 | C7 | C9 | O1 | 61.7° | 79.9° |
| C7 | C8 | C4 | H7 | 162.9° | 178.0° |
| C8 | C7 | N | H18 | 63.8° | 62.6° |
| C7 | C8 | H20 | H21 | 116.3° | 120.1° |
| C7 | C9 | O2 | O1 | 179.0° | 179.9° |
| C7 | C9 | O1 | H1 | 179.1° | 180.0° |
| C9 | C7 | N | H18 | 56.2° | 57.5° |
| C9 | C7 | C8 | H20 | 75.3° | 59.4° |
| C9 | C7 | C8 | H21 | 42.4° | 60.8° |
| O2 | C9 | O1 | H1 | 0.0° | 0.0° |
| O2 | C9 | C7 | H2 | 123.1° | 140.0° |
| O1 | C9 | C7 | H2 | 55.9° | 40.1° |
| H2 | C7 | N | H18 | 178.0° | 177.4° |
| H2 | C7 | C8 | H20 | 42.4° | 179.3° |
| H2 | C7 | C8 | H21 | 160.0° | 59.2° |
| H3 | C6 | C5 | H6 | 70.0° | 59.6° |
| H3 | C6 | N | H18 | 74.9° | 57.4° |
| H4 | C6 | C5 | H6 | 169.6° | 179.7° |
| H4 | C6 | N | H18 | 164.7° | 177.4° |
| H6 | C5 | C4 | H7 | 54.8° | 58.4° |
| H6 | C5 | C10 | H16 | 58.7° | 60.4° |
| H6 | C5 | C10 | H17 | 60.3° | 59.5° |
| H7 | C4 | C3 | H8 | 179.1° | 59.2° |
| H7 | C4 | C3 | H9 | 59.5° | 179.2° |
| H7 | C4 | C8 | H20 | 76.0° | 58.0° |
| H7 | C4 | C8 | H21 | 41.7° | 62.1° |
| H8 | C3 | C2 | H10 | 178.6° | 60.3° |
| H9 | C3 | C2 | H10 | 59.0° | 179.8° |
| H10 | C2 | C11 | H14 | 176.6° | 60.2° |
| H10 | C2 | C11 | H15 | 55.4° | 179.8° |
| H11 | C14 | C13 | H12 | 0.5° | 0.3° |
| H12 | C13 | C12 | H13 | 0.6° | 0.2° |
| H14 | C11 | C10 | H16 | 179.5° | 60.1° |
| H14 | C11 | C10 | H17 | 61.5° | 59.8° |
| H15 | C11 | C10 | H16 | 59.3° | 60.0° |
| H15 | C11 | C10 | H17 | 59.7° | 179.8° |
