XSZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C2 | sing | 1.74Å | 1.69Å | |
| C2 | C3 | doub | 1.40Å | 1.43Å | Aromatic |
| C2 | C13 | sing | 1.38Å | 1.30Å | Aromatic |
| C3 | C4 | sing | 1.43Å | 1.47Å | |
| C3 | C6 | sing | 1.40Å | 1.34Å | Aromatic |
| C4 | N5 | trip | 1.14Å | 1.19Å | |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.42Å | |
| C7 | C12 | sing | 1.39Å | 1.37Å | Aromatic |
| C8 | C9 | sing | 1.53Å | 1.50Å | |
| C8 | C10 | sing | 1.53Å | 1.60Å | |
| C8 | C11 | sing | 1.53Å | 1.58Å | |
| C12 | C13 | doub | 1.39Å | 1.36Å | Aromatic |
| C12 | O14 | sing | 1.36Å | 1.35Å | |
| O14 | C15 | sing | 1.43Å | 1.46Å | |
| C15 | C16 | sing | 1.51Å | 1.50Å | |
| C16 | N17 | doub | 1.31Å | 1.39Å | Aromatic |
| C16 | N27 | sing | 1.35Å | 1.36Å | Aromatic |
| N17 | C18 | sing | 1.33Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.37Å | 1.35Å | Aromatic |
| C19 | C20 | sing | 1.47Å | 1.45Å | |
| C19 | N27 | sing | 1.38Å | 1.37Å | Aromatic |
| C20 | N21 | sing | 1.35Å | 1.27Å | |
| C20 | O26 | doub | 1.22Å | 1.18Å | |
| N21 | C22 | sing | 1.46Å | 1.48Å | |
| C22 | C23 | sing | 1.54Å | 1.61Å | |
| C22 | C25 | sing | 1.54Å | 1.61Å | |
| C23 | O24 | sing | 1.44Å | 1.49Å | |
| O24 | C25 | sing | 1.44Å | 1.52Å | |
| N27 | C28 | sing | 1.46Å | 1.42Å | |
| C10 | H33 | sing | 1.09Å | 1.10Å | |
| C10 | H34 | sing | 1.09Å | 1.10Å | |
| C10 | H35 | sing | 1.09Å | 1.10Å | |
| C11 | H37 | sing | 1.09Å | 1.10Å | |
| C11 | H38 | sing | 1.09Å | 1.10Å | |
| C11 | H36 | sing | 1.09Å | 1.10Å | |
| C13 | H39 | sing | 1.08Å | 1.08Å | |
| C15 | H41 | sing | 1.09Å | 1.10Å | |
| C15 | H40 | sing | 1.09Å | 1.10Å | |
| C18 | H42 | sing | 1.08Å | 1.08Å | |
| C22 | H44 | sing | 1.09Å | 1.10Å | |
| C23 | H45 | sing | 1.09Å | 1.10Å | |
| C23 | H46 | sing | 1.09Å | 1.10Å | |
| C25 | H48 | sing | 1.09Å | 1.10Å | |
| C25 | H47 | sing | 1.09Å | 1.10Å | |
| C28 | H49 | sing | 1.09Å | 1.10Å | |
| C28 | H51 | sing | 1.09Å | 1.10Å | |
| C28 | H50 | sing | 1.09Å | 1.10Å | |
| C6 | H29 | sing | 1.08Å | 1.08Å | |
| C9 | H30 | sing | 1.09Å | 1.10Å | |
| C9 | H31 | sing | 1.09Å | 1.10Å | |
| C9 | H32 | sing | 1.09Å | 1.10Å | |
| N21 | H43 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C2 | C3 | 120.1° | 120.1° |
| CL1 | C2 | C13 | 119.4° | 120.1° |
| C3 | C2 | C13 | 120.4° | 119.9° |
| C2 | C3 | C4 | 126.1° | 120.1° |
| C2 | C3 | C6 | 116.7° | 119.8° |
| C2 | C13 | C12 | 121.7° | 120.0° |
| C2 | C13 | H39 | 119.2° | 119.9° |
| C4 | C3 | C6 | 117.0° | 120.1° |
| C3 | C4 | N5 | 178.9° | 180.0° |
| C3 | C6 | C7 | 123.1° | 120.0° |
| C3 | C6 | H29 | 118.4° | 120.1° |
| C6 | C7 | C8 | 122.0° | 120.0° |
| C6 | C7 | C12 | 117.0° | 120.1° |
| C7 | C6 | H29 | 118.5° | 120.0° |
| C8 | C7 | C12 | 120.7° | 120.0° |
| C7 | C8 | C9 | 113.9° | 109.5° |
| C7 | C8 | C10 | 109.4° | 109.5° |
| C7 | C8 | C11 | 113.0° | 109.5° |
| C7 | C12 | C13 | 120.9° | 120.3° |
| C7 | C12 | O14 | 120.3° | 119.9° |
| C9 | C8 | C10 | 102.7° | 109.5° |
| C9 | C8 | C11 | 108.5° | 109.5° |
| C8 | C9 | H30 | 109.5° | 109.5° |
| C8 | C9 | H31 | 109.5° | 109.4° |
| C8 | C9 | H32 | 109.5° | 109.5° |
| C10 | C8 | C11 | 108.8° | 109.5° |
| C8 | C10 | H33 | 109.5° | 109.5° |
| C8 | C10 | H34 | 109.4° | 109.4° |
| C8 | C10 | H35 | 109.5° | 109.5° |
| C8 | C11 | H37 | 109.5° | 109.5° |
| C8 | C11 | H38 | 109.5° | 109.5° |
| C8 | C11 | H36 | 109.5° | 109.4° |
| C13 | C12 | O14 | 118.8° | 119.9° |
| C12 | C13 | H39 | 119.2° | 120.0° |
| C12 | O14 | C15 | 119.1° | 117.0° |
| O14 | C15 | C16 | 109.7° | 109.5° |
| O14 | C15 | H41 | 109.4° | 109.5° |
| O14 | C15 | H40 | 109.4° | 109.4° |
| C15 | C16 | N17 | 123.5° | 125.4° |
| C15 | C16 | N27 | 125.0° | 125.4° |
| C16 | C15 | H41 | 109.4° | 109.5° |
| C16 | C15 | H40 | 109.4° | 109.5° |
| N17 | C16 | N27 | 111.5° | 109.2° |
| C16 | N17 | C18 | 102.1° | 109.7° |
| C16 | N27 | C19 | 107.1° | 107.1° |
| C16 | N27 | C28 | 126.5° | 126.5° |
| N17 | C18 | C19 | 112.5° | 107.8° |
| N17 | C18 | H42 | 123.8° | 126.1° |
| C18 | C19 | C20 | 129.1° | 126.8° |
| C18 | C19 | N27 | 106.7° | 106.3° |
| C19 | C18 | H42 | 123.8° | 126.1° |
| C20 | C19 | N27 | 124.1° | 126.9° |
| C19 | C20 | N21 | 119.9° | 120.0° |
| C19 | C20 | O26 | 128.5° | 120.0° |
| C19 | N27 | C28 | 126.0° | 126.5° |
| N21 | C20 | O26 | 111.5° | 120.0° |
| C20 | N21 | C22 | 117.8° | 120.0° |
| C20 | N21 | H43 | 121.1° | 120.0° |
| N21 | C22 | C23 | 117.9° | 113.8° |
| N21 | C22 | C25 | 107.6° | 113.8° |
| N21 | C22 | H44 | 114.9° | 113.2° |
| C22 | N21 | H43 | 121.1° | 120.0° |
| C23 | C22 | C25 | 87.5° | 85.8° |
| C22 | C23 | O24 | 84.0° | 85.5° |
| C23 | C22 | H44 | 112.8° | 113.8° |
| C22 | C23 | H45 | 115.4° | 113.8° |
| C22 | C23 | H46 | 115.4° | 113.8° |
| C22 | C25 | O24 | 82.9° | 85.5° |
| C25 | C22 | H44 | 112.8° | 113.8° |
| C22 | C25 | H48 | 115.6° | 113.9° |
| C22 | C25 | H47 | 115.7° | 113.9° |
| C23 | O24 | C25 | 95.5° | 93.3° |
| O24 | C23 | H45 | 115.4° | 113.9° |
| O24 | C23 | H46 | 115.4° | 113.9° |
| O24 | C25 | H48 | 115.6° | 113.9° |
| O24 | C25 | H47 | 115.7° | 114.0° |
| N27 | C28 | H49 | 109.5° | 109.4° |
| N27 | C28 | H51 | 109.5° | 109.5° |
| N27 | C28 | H50 | 109.5° | 109.5° |
| H33 | C10 | H34 | 109.5° | 109.5° |
| H33 | C10 | H35 | 109.4° | 109.5° |
| H34 | C10 | H35 | 109.5° | 109.5° |
| H37 | C11 | H38 | 109.4° | 109.5° |
| H37 | C11 | H36 | 109.4° | 109.5° |
| H38 | C11 | H36 | 109.5° | 109.5° |
| H41 | C15 | H40 | 109.5° | 109.5° |
| H45 | C23 | H46 | 109.5° | 113.1° |
| H48 | C25 | H47 | 109.5° | 113.0° |
| H49 | C28 | H51 | 109.4° | 109.4° |
| H49 | C28 | H50 | 109.5° | 109.5° |
| H51 | C28 | H50 | 109.5° | 109.5° |
| H30 | C9 | H31 | 109.4° | 109.5° |
| H30 | C9 | H32 | 109.4° | 109.4° |
| H31 | C9 | H32 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C2 | C3 | C13 | 177.5° | 180.0° |
| CL1 | C2 | C3 | C4 | 4.7° | 0.0° |
| CL1 | C2 | C3 | C6 | 179.0° | 180.0° |
| CL1 | C2 | C13 | C12 | 179.7° | 179.7° |
| CL1 | C2 | C13 | H39 | 0.3° | 0.0° |
| C2 | C3 | C4 | C6 | 174.3° | 179.9° |
| C2 | C3 | C4 | N5 | 121.8° | 133.2° |
| C2 | C3 | C6 | C7 | 4.3° | 0.0° |
| C3 | C2 | C13 | C12 | 2.7° | 0.3° |
| C3 | C2 | C13 | H39 | 177.3° | 180.0° |
| C2 | C3 | C6 | H29 | 175.7° | 180.0° |
| C13 | C2 | C3 | C4 | 177.8° | 180.0° |
| C13 | C2 | C3 | C6 | 3.5° | 0.1° |
| C2 | C13 | C12 | C7 | 2.7° | 0.5° |
| C2 | C13 | C12 | H39 | 180.0° | 179.7° |
| C2 | C13 | C12 | O14 | 179.3° | 180.0° |
| C4 | C3 | C6 | C7 | 179.2° | 180.0° |
| C4 | C3 | C6 | H29 | 0.8° | 0.1° |
| C6 | C3 | C4 | N5 | 63.9° | 46.8° |
| C3 | C6 | C7 | H29 | 180.0° | 179.9° |
| C3 | C6 | C7 | C8 | 177.8° | 180.0° |
| C3 | C6 | C7 | C12 | 4.3° | 0.3° |
| C6 | C7 | C8 | C12 | 173.3° | 179.7° |
| C6 | C7 | C8 | C9 | 6.8° | 0.0° |
| C6 | C7 | C8 | C10 | 107.5° | 120.0° |
| C6 | C7 | C8 | C11 | 131.2° | 120.0° |
| C6 | C7 | C12 | C13 | 3.2° | 0.5° |
| C6 | C7 | C12 | O14 | 178.8° | 180.0° |
| C7 | C8 | C9 | C10 | 118.1° | 120.0° |
| C7 | C8 | C9 | C11 | 126.7° | 120.0° |
| C7 | C8 | C10 | C11 | 123.8° | 120.0° |
| C8 | C7 | C12 | C13 | 176.9° | 179.7° |
| C8 | C7 | C12 | O14 | 5.1° | 0.3° |
| C7 | C8 | C10 | H33 | 180.0° | 60.0° |
| C7 | C8 | C10 | H34 | 60.0° | 180.0° |
| C7 | C8 | C10 | H35 | 60.0° | 60.0° |
| C7 | C8 | C11 | H37 | 180.0° | 60.0° |
| C7 | C8 | C11 | H38 | 60.0° | 180.0° |
| C7 | C8 | C11 | H36 | 60.0° | 60.0° |
| C8 | C7 | C6 | H29 | 2.2° | 0.1° |
| C7 | C8 | C9 | H30 | 180.0° | 60.0° |
| C7 | C8 | C9 | H31 | 60.0° | 180.0° |
| C7 | C8 | C9 | H32 | 60.0° | 60.0° |
| C12 | C7 | C8 | C9 | 179.9° | 179.7° |
| C12 | C7 | C8 | C10 | 65.9° | 59.8° |
| C12 | C7 | C8 | C11 | 55.5° | 60.3° |
| C7 | C12 | C13 | O14 | 178.0° | 179.5° |
| C7 | C12 | O14 | C15 | 173.0° | 180.0° |
| C7 | C12 | C13 | H39 | 177.3° | 179.8° |
| C12 | C7 | C6 | H29 | 175.7° | 179.8° |
| C9 | C8 | C10 | C11 | 114.9° | 120.0° |
| C9 | C8 | C10 | H33 | 58.7° | 180.0° |
| C9 | C8 | C10 | H34 | 61.3° | 60.0° |
| C9 | C8 | C10 | H35 | 178.7° | 60.0° |
| C9 | C8 | C11 | H37 | 52.7° | 60.0° |
| C9 | C8 | C11 | H38 | 172.7° | 60.1° |
| C9 | C8 | C11 | H36 | 67.3° | 180.0° |
| C8 | C9 | H30 | H31 | 120.0° | 120.0° |
| C8 | C9 | H30 | H32 | 120.0° | 120.0° |
| C8 | C9 | H31 | H32 | 120.0° | 120.0° |
| C8 | C10 | H33 | H34 | 120.0° | 120.0° |
| C8 | C10 | H33 | H35 | 120.0° | 120.0° |
| C8 | C10 | H34 | H35 | 120.0° | 120.0° |
| C10 | C8 | C11 | H37 | 58.3° | 180.0° |
| C10 | C8 | C11 | H38 | 61.7° | 60.0° |
| C10 | C8 | C11 | H36 | 178.3° | 60.0° |
| C10 | C8 | C9 | H30 | 61.9° | 60.0° |
| C10 | C8 | C9 | H31 | 178.1° | 60.0° |
| C10 | C8 | C9 | H32 | 58.1° | 180.0° |
| C11 | C8 | C10 | H33 | 56.2° | 60.0° |
| C11 | C8 | C10 | H34 | 176.2° | 60.0° |
| C11 | C8 | C10 | H35 | 63.8° | 180.0° |
| C8 | C11 | H37 | H38 | 120.0° | 120.0° |
| C8 | C11 | H37 | H36 | 120.0° | 120.0° |
| C8 | C11 | H38 | H36 | 120.0° | 119.9° |
| C11 | C8 | C9 | H30 | 53.2° | 180.0° |
| C11 | C8 | C9 | H31 | 66.8° | 60.0° |
| C11 | C8 | C9 | H32 | 173.2° | 60.0° |
| C13 | C12 | O14 | C15 | 5.0° | 0.5° |
| C12 | O14 | C15 | C16 | 172.7° | 180.0° |
| O14 | C12 | C13 | H39 | 0.7° | 0.3° |
| C12 | O14 | C15 | H41 | 67.3° | 60.0° |
| C12 | O14 | C15 | H40 | 52.6° | 60.0° |
| O14 | C15 | C16 | H41 | 120.0° | 120.0° |
| O14 | C15 | C16 | H40 | 120.1° | 120.0° |
| O14 | C15 | C16 | N17 | 112.4° | 90.0° |
| O14 | C15 | C16 | N27 | 66.6° | 90.2° |
| O14 | C15 | H41 | H40 | 119.9° | 120.0° |
| C15 | C16 | N17 | N27 | 179.1° | 179.8° |
| C15 | C16 | N17 | C18 | 179.0° | 180.0° |
| C15 | C16 | N27 | C19 | 178.0° | 179.9° |
| C15 | C16 | N27 | C28 | 5.0° | 0.1° |
| C16 | C15 | H41 | H40 | 119.9° | 120.0° |
| C16 | N17 | C18 | C19 | 0.2° | 0.1° |
| N17 | C16 | N27 | C19 | 2.9° | 0.2° |
| N17 | C16 | N27 | C28 | 175.9° | 179.7° |
| N17 | C16 | C15 | H41 | 7.6° | 30.0° |
| N17 | C16 | C15 | H40 | 127.5° | 150.0° |
| C16 | N17 | C18 | H42 | 179.8° | 179.8° |
| N27 | C16 | N17 | C18 | 1.9° | 0.2° |
| C16 | N27 | C19 | C18 | 2.7° | 0.1° |
| C16 | N27 | C19 | C20 | 179.6° | 179.9° |
| C16 | N27 | C19 | C28 | 173.1° | 179.9° |
| N27 | C16 | C15 | H41 | 173.4° | 149.8° |
| N27 | C16 | C15 | H40 | 53.5° | 29.7° |
| C16 | N27 | C28 | H49 | 180.0° | 95.3° |
| C16 | N27 | C28 | H51 | 60.0° | 144.8° |
| C16 | N27 | C28 | H50 | 60.0° | 24.7° |
| N17 | C18 | C19 | H42 | 180.0° | 180.0° |
| N17 | C18 | C19 | C20 | 179.2° | 180.0° |
| N17 | C18 | C19 | N27 | 1.6° | 0.0° |
| C18 | C19 | C20 | N27 | 177.2° | 180.0° |
| C18 | C19 | C20 | N21 | 3.0° | 5.0° |
| C18 | C19 | C20 | O26 | 173.8° | 175.0° |
| C18 | C19 | N27 | C28 | 175.7° | 179.8° |
| C19 | C20 | N21 | O26 | 177.3° | 180.0° |
| C19 | C20 | N21 | C22 | 177.4° | 174.9° |
| C20 | C19 | N27 | C28 | 6.5° | 0.2° |
| C20 | C19 | C18 | H42 | 0.8° | 0.0° |
| C19 | C20 | N21 | H43 | 2.5° | 5.1° |
| N27 | C19 | C20 | N21 | 179.8° | 175.0° |
| N27 | C19 | C20 | O26 | 3.5° | 5.0° |
| N27 | C19 | C18 | H42 | 178.4° | 180.0° |
| C19 | N27 | C28 | H49 | 8.2° | 84.8° |
| C19 | N27 | C28 | H51 | 111.7° | 35.1° |
| C19 | N27 | C28 | H50 | 128.3° | 155.1° |
| C20 | N21 | C22 | H43 | 180.0° | 180.0° |
| C20 | N21 | C22 | C23 | 108.7° | 155.0° |
| C20 | N21 | C22 | C25 | 154.5° | 108.8° |
| C20 | N21 | C22 | H44 | 28.0° | 23.1° |
| O26 | C20 | N21 | C22 | 5.3° | 5.1° |
| O26 | C20 | N21 | H43 | 174.7° | 174.9° |
| N21 | C22 | C23 | C25 | 108.7° | 114.2° |
| N21 | C22 | C23 | H44 | 137.6° | 131.6° |
| N21 | C22 | C25 | H44 | 127.7° | 131.6° |
| N21 | C22 | C23 | O24 | 85.6° | 136.8° |
| N21 | C22 | C25 | O24 | 95.9° | 136.8° |
| N21 | C22 | C23 | H45 | 159.1° | 109.0° |
| N21 | C22 | C23 | H46 | 29.7° | 22.6° |
| N21 | C22 | C25 | H48 | 19.1° | 22.6° |
| N21 | C22 | C25 | H47 | 149.0° | 108.9° |
| C23 | C22 | C25 | H44 | 113.8° | 114.2° |
| C22 | C23 | O24 | H45 | 115.3° | 114.1° |
| C22 | C23 | O24 | H46 | 115.3° | 114.1° |
| C23 | C22 | C25 | O24 | 22.6° | 22.6° |
| C22 | C23 | H45 | H46 | 132.2° | 132.0° |
| C23 | C22 | C25 | H48 | 137.6° | 91.6° |
| C23 | C22 | C25 | H47 | 92.5° | 136.9° |
| C23 | C22 | N21 | H43 | 71.3° | 24.9° |
| C22 | C25 | O24 | H48 | 115.1° | 114.2° |
| C22 | C25 | O24 | H47 | 115.1° | 114.2° |
| C25 | C22 | C23 | H45 | 92.2° | 136.8° |
| C25 | C22 | C23 | H46 | 138.4° | 91.6° |
| C22 | C25 | H48 | H47 | 132.8° | 132.0° |
| C25 | C22 | N21 | H43 | 25.5° | 71.2° |
| O24 | C23 | C22 | H44 | 136.8° | 91.6° |
| O24 | C23 | H45 | H46 | 132.2° | 132.1° |
| C23 | O24 | C25 | H48 | 139.7° | 90.0° |
| C23 | O24 | C25 | H47 | 90.4° | 138.4° |
| O24 | C25 | C22 | H44 | 136.3° | 91.6° |
| C25 | O24 | C23 | H45 | 90.7° | 138.3° |
| C25 | O24 | C23 | H46 | 139.9° | 89.9° |
| O24 | C25 | H48 | H47 | 132.8° | 132.1° |
| N27 | C28 | H49 | H51 | 120.0° | 120.0° |
| N27 | C28 | H49 | H50 | 120.0° | 120.0° |
| N27 | C28 | H51 | H50 | 120.0° | 120.0° |
| H33 | C10 | H34 | H35 | 120.0° | 120.0° |
| H37 | C11 | H38 | H36 | 120.0° | 120.1° |
| H44 | C22 | C23 | H45 | 21.5° | 22.6° |
| H44 | C22 | C23 | H46 | 107.9° | 154.2° |
| H44 | C22 | C25 | H48 | 108.6° | 154.2° |
| H44 | C22 | C25 | H47 | 21.2° | 22.7° |
| H44 | C22 | N21 | H43 | 152.0° | 156.9° |
| H49 | C28 | H51 | H50 | 120.0° | 120.0° |
| H30 | C9 | H31 | H32 | 120.0° | 120.0° |
