YZE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C2 | H2A | sing | 1.08Å | 1.08Å | |
| C4 | C2 | doub | 1.31Å | 1.38Å | |
| C4 | C5 | sing | 1.51Å | 1.52Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C6 | N10 | sing | 1.47Å | 1.44Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | C6 | sing | 1.51Å | 1.56Å | |
| C7 | O9 | sing | 1.34Å | 1.26Å | |
| O8 | C7 | doub | 1.21Å | 1.27Å | |
| O9 | HO9 | sing | 0.97Å | 0.95Å | |
| N10 | C11 | sing | 1.35Å | 1.31Å | |
| N10 | HN10 | sing | 0.97Å | 1.00Å | |
| C11 | N12 | sing | 1.35Å | 1.32Å | |
| N12 | C13 | sing | 1.47Å | 1.46Å | |
| N12 | HN12 | sing | 0.97Å | 1.00Å | |
| C13 | C28 | sing | 1.51Å | 1.55Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | C13 | sing | 1.53Å | 1.56Å | |
| C14 | C15 | sing | 1.53Å | 1.54Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | C15 | sing | 1.53Å | 1.58Å | |
| C16 | C17 | sing | 1.53Å | 1.55Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C17 | N18 | sing | 1.47Å | 1.49Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| N18 | C19 | sing | 1.35Å | 1.34Å | |
| N18 | HN18 | sing | 0.97Å | 1.00Å | |
| C19 | C20 | sing | 1.48Å | 1.57Å | |
| C20 | C21 | doub | 1.40Å | 1.43Å | Aromatic |
| C20 | C26 | sing | 1.40Å | 1.40Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.44Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | C23 | doub | 1.38Å | 1.42Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | I24 | sing | 2.09Å | 2.23Å | |
| C25 | C23 | sing | 1.39Å | 1.42Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | C25 | doub | 1.38Å | 1.42Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| O27 | C19 | doub | 1.22Å | 1.23Å | |
| C28 | O29 | doub | 1.21Å | 1.27Å | |
| C28 | O30 | sing | 1.34Å | 1.24Å | |
| O30 | HO30 | sing | 0.97Å | 0.95Å | |
| O31 | C11 | doub | 1.22Å | 1.25Å | |
| C14 | H23 | sing | 1.09Å | 1.10Å | |
| C15 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| H2 | C2 | H2A | 120.0° | 119.9° |
| H2 | C2 | C4 | 120.0° | 120.0° |
| H2A | C2 | C4 | 120.0° | 120.0° |
| C2 | C4 | C5 | 119.1° | 120.0° |
| C2 | C4 | H4 | 120.4° | 120.0° |
| C5 | C4 | H4 | 120.4° | 120.0° |
| C4 | C5 | C6 | 113.0° | 109.5° |
| C4 | C5 | H5 | 108.3° | 109.5° |
| C4 | C5 | H5A | 108.3° | 109.5° |
| C6 | C5 | H5 | 108.3° | 109.5° |
| C6 | C5 | H5A | 108.3° | 109.5° |
| C5 | C6 | N10 | 112.4° | 109.5° |
| C5 | C6 | H6 | 103.7° | 109.5° |
| C5 | C6 | C7 | 112.2° | 109.4° |
| H5 | C5 | H5A | 110.6° | 109.5° |
| N10 | C6 | H6 | 112.8° | 109.5° |
| N10 | C6 | C7 | 102.9° | 109.4° |
| C6 | N10 | C11 | 118.6° | 120.0° |
| C6 | N10 | HN10 | 120.7° | 120.0° |
| H6 | C6 | C7 | 113.1° | 109.4° |
| C6 | C7 | O9 | 117.0° | 120.0° |
| C6 | C7 | O8 | 118.3° | 120.0° |
| O9 | C7 | O8 | 124.3° | 120.0° |
| C7 | O9 | HO9 | 109.5° | 117.0° |
| C11 | N10 | HN10 | 120.7° | 120.0° |
| N10 | C11 | N12 | 114.3° | 120.0° |
| N10 | C11 | O31 | 122.7° | 120.0° |
| C11 | N12 | C13 | 121.9° | 120.0° |
| C11 | N12 | HN12 | 119.0° | 120.0° |
| N12 | C11 | O31 | 123.0° | 120.0° |
| C13 | N12 | HN12 | 119.1° | 120.0° |
| N12 | C13 | C28 | 108.3° | 109.5° |
| N12 | C13 | H13 | 114.0° | 109.5° |
| N12 | C13 | C14 | 104.8° | 109.4° |
| C28 | C13 | H13 | 107.3° | 109.5° |
| C28 | C13 | C14 | 111.8° | 109.5° |
| C13 | C28 | O29 | 119.3° | 120.1° |
| C13 | C28 | O30 | 115.4° | 120.0° |
| H13 | C13 | C14 | 110.7° | 109.5° |
| C13 | C14 | C15 | 115.2° | 109.5° |
| C13 | C14 | H14 | 107.6° | 109.4° |
| C13 | C14 | H23 | 107.6° | 109.4° |
| C15 | C14 | H14 | 107.6° | 109.5° |
| C14 | C15 | H15 | 107.4° | 109.5° |
| C14 | C15 | C16 | 115.9° | 109.5° |
| C15 | C14 | H23 | 107.6° | 109.5° |
| C14 | C15 | H24 | 107.4° | 109.4° |
| H14 | C14 | H23 | 111.3° | 109.5° |
| H15 | C15 | C16 | 107.4° | 109.5° |
| H15 | C15 | H24 | 111.4° | 109.4° |
| C15 | C16 | C17 | 115.6° | 109.5° |
| C15 | C16 | H16 | 107.5° | 109.5° |
| C15 | C16 | H16A | 107.5° | 109.5° |
| C16 | C15 | H24 | 107.4° | 109.5° |
| C17 | C16 | H16 | 107.4° | 109.4° |
| C17 | C16 | H16A | 107.5° | 109.5° |
| C16 | C17 | N18 | 112.4° | 109.5° |
| C16 | C17 | H17 | 108.5° | 109.5° |
| C16 | C17 | H17A | 108.5° | 109.5° |
| H16 | C16 | H16A | 111.4° | 109.5° |
| N18 | C17 | H17 | 108.5° | 109.4° |
| N18 | C17 | H17A | 108.5° | 109.5° |
| C17 | N18 | C19 | 121.7° | 120.0° |
| C17 | N18 | HN18 | 119.2° | 120.0° |
| H17 | C17 | H17A | 110.4° | 109.5° |
| C19 | N18 | HN18 | 119.2° | 120.0° |
| N18 | C19 | C20 | 119.4° | 120.0° |
| N18 | C19 | O27 | 120.7° | 120.0° |
| C19 | C20 | C21 | 122.1° | 120.1° |
| C19 | C20 | C26 | 121.3° | 120.1° |
| C20 | C19 | O27 | 119.5° | 120.0° |
| C21 | C20 | C26 | 116.6° | 119.7° |
| C20 | C21 | C22 | 121.7° | 119.8° |
| C20 | C21 | H21 | 119.2° | 120.1° |
| C20 | C26 | C25 | 120.2° | 119.9° |
| C20 | C26 | H26 | 119.9° | 120.1° |
| C22 | C21 | H21 | 119.1° | 120.1° |
| C21 | C22 | C23 | 122.8° | 120.2° |
| C21 | C22 | H22 | 118.6° | 119.9° |
| C23 | C22 | H22 | 118.6° | 119.9° |
| C22 | C23 | I24 | 126.5° | 119.9° |
| C22 | C23 | C25 | 112.9° | 120.3° |
| I24 | C23 | C25 | 120.6° | 119.9° |
| C23 | C25 | H25 | 117.0° | 120.0° |
| C23 | C25 | C26 | 125.9° | 120.1° |
| H25 | C25 | C26 | 117.1° | 119.9° |
| C25 | C26 | H26 | 119.9° | 120.0° |
| O29 | C28 | O30 | 125.0° | 120.0° |
| C28 | O30 | HO30 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| H2 | C2 | H2A | C4 | 180.0° | 179.8° |
| H2 | C2 | C4 | C5 | 0.0° | 180.0° |
| H2 | C2 | C4 | H4 | 180.0° | 0.0° |
| H2A | C2 | C4 | C5 | 180.0° | 0.2° |
| H2A | C2 | C4 | H4 | 0.0° | 179.8° |
| C2 | C4 | C5 | H4 | 180.0° | 180.0° |
| C2 | C4 | C5 | C6 | 155.5° | 125.0° |
| C2 | C4 | C5 | H5 | 35.5° | 115.0° |
| C2 | C4 | C5 | H5A | 84.5° | 5.0° |
| C4 | C5 | C6 | H5 | 120.0° | 120.0° |
| C4 | C5 | C6 | H5A | 120.0° | 120.0° |
| C4 | C5 | H5 | H5A | 118.6° | 120.0° |
| C4 | C5 | C6 | N10 | 57.7° | 65.0° |
| C4 | C5 | C6 | H6 | 179.9° | 55.0° |
| C4 | C5 | C6 | C7 | 57.7° | 175.0° |
| H4 | C4 | C5 | C6 | 24.6° | 55.0° |
| H4 | C4 | C5 | H5 | 144.5° | 65.0° |
| H4 | C4 | C5 | H5A | 95.5° | 175.0° |
| C6 | C5 | H5 | H5A | 118.6° | 120.0° |
| C5 | C6 | N10 | H6 | 116.9° | 120.1° |
| C5 | C6 | N10 | C7 | 120.9° | 120.0° |
| C5 | C6 | H6 | C7 | 121.7° | 120.0° |
| C5 | C6 | C7 | O9 | 108.4° | 60.0° |
| C5 | C6 | C7 | O8 | 77.5° | 120.0° |
| C5 | C6 | N10 | C11 | 175.0° | 155.0° |
| C5 | C6 | N10 | HN10 | 5.0° | 25.0° |
| H5 | C5 | C6 | N10 | 62.3° | 175.0° |
| H5 | C5 | C6 | H6 | 59.9° | 65.0° |
| H5 | C5 | C6 | C7 | 177.7° | 55.0° |
| H5A | C5 | C6 | N10 | 177.7° | 55.0° |
| H5A | C5 | C6 | H6 | 60.1° | 175.0° |
| H5A | C5 | C6 | C7 | 62.3° | 65.0° |
| N10 | C6 | H6 | C7 | 116.3° | 120.0° |
| N10 | C6 | C7 | O9 | 12.7° | 180.0° |
| N10 | C6 | C7 | O8 | 161.4° | 0.0° |
| C6 | N10 | C11 | HN10 | 180.0° | 180.0° |
| C6 | N10 | C11 | N12 | 177.1° | 180.0° |
| C6 | N10 | C11 | O31 | 3.6° | 0.0° |
| H6 | C6 | C7 | O9 | 134.8° | 60.0° |
| H6 | C6 | C7 | O8 | 39.4° | 120.0° |
| H6 | C6 | N10 | C11 | 58.2° | 34.9° |
| H6 | C6 | N10 | HN10 | 121.8° | 145.1° |
| C6 | C7 | O9 | O8 | 173.7° | 180.0° |
| C6 | C7 | O9 | HO9 | 173.7° | 180.0° |
| C7 | C6 | N10 | C11 | 64.1° | 85.0° |
| C7 | C6 | N10 | HN10 | 115.9° | 95.0° |
| O8 | C7 | O9 | HO9 | 0.0° | 0.0° |
| N10 | C11 | N12 | O31 | 179.3° | 180.0° |
| N10 | C11 | N12 | C13 | 175.6° | 180.0° |
| N10 | C11 | N12 | HN12 | 4.4° | 0.0° |
| HN10 | N10 | C11 | N12 | 2.9° | 0.0° |
| HN10 | N10 | C11 | O31 | 176.4° | 180.0° |
| C11 | N12 | C13 | HN12 | 180.0° | 179.9° |
| C11 | N12 | C13 | C28 | 156.1° | 85.0° |
| C11 | N12 | C13 | H13 | 36.8° | 35.0° |
| C11 | N12 | C13 | C14 | 84.4° | 155.0° |
| N12 | C13 | C28 | H13 | 123.5° | 120.0° |
| N12 | C13 | C28 | C14 | 115.0° | 120.0° |
| N12 | C13 | H13 | C14 | 117.8° | 120.0° |
| N12 | C13 | C14 | C15 | 160.1° | 65.0° |
| N12 | C13 | C14 | H14 | 40.1° | 55.0° |
| N12 | C13 | C28 | O29 | 42.7° | 0.1° |
| N12 | C13 | C28 | O30 | 131.7° | 180.0° |
| C13 | N12 | C11 | O31 | 5.0° | 0.0° |
| N12 | C13 | C14 | H23 | 79.9° | 175.0° |
| HN12 | N12 | C13 | C28 | 23.9° | 94.9° |
| HN12 | N12 | C13 | H13 | 143.2° | 145.1° |
| HN12 | N12 | C13 | C14 | 95.6° | 25.0° |
| HN12 | N12 | C11 | O31 | 174.9° | 180.0° |
| C28 | C13 | H13 | C14 | 122.2° | 120.0° |
| C28 | C13 | C14 | C15 | 82.8° | 175.0° |
| C28 | C13 | C14 | H14 | 157.3° | 64.9° |
| C13 | C28 | O29 | O30 | 173.9° | 179.9° |
| C13 | C28 | O30 | HO30 | 174.1° | 179.9° |
| C28 | C13 | C14 | H23 | 37.3° | 55.0° |
| H13 | C13 | C14 | C15 | 36.8° | 55.0° |
| H13 | C13 | C14 | H14 | 83.2° | 175.0° |
| H13 | C13 | C28 | O29 | 166.2° | 119.9° |
| H13 | C13 | C28 | O30 | 8.2° | 60.0° |
| H13 | C13 | C14 | H23 | 156.8° | 65.0° |
| C13 | C14 | C15 | H14 | 120.0° | 120.0° |
| C13 | C14 | C15 | H23 | 120.0° | 119.9° |
| C13 | C14 | H14 | H23 | 117.6° | 119.9° |
| C13 | C14 | C15 | H15 | 55.3° | 59.9° |
| C13 | C14 | C15 | C16 | 175.3° | 180.0° |
| C14 | C13 | C28 | O29 | 72.3° | 120.0° |
| C14 | C13 | C28 | O30 | 113.3° | 60.1° |
| C13 | C14 | C15 | H24 | 64.7° | 60.0° |
| C15 | C14 | H14 | H23 | 117.7° | 120.1° |
| C14 | C15 | H15 | C16 | 125.3° | 120.0° |
| C14 | C15 | H15 | H24 | 117.3° | 120.0° |
| C14 | C15 | C16 | H24 | 120.0° | 119.9° |
| C14 | C15 | C16 | C17 | 53.8° | 179.9° |
| C14 | C15 | C16 | H16 | 173.8° | 60.0° |
| C14 | C15 | C16 | H16A | 66.2° | 60.1° |
| H14 | C14 | C15 | H15 | 175.3° | 180.0° |
| H14 | C14 | C15 | C16 | 64.7° | 60.0° |
| H14 | C14 | C15 | H24 | 55.3° | 60.0° |
| H15 | C15 | C16 | H24 | 120.0° | 120.0° |
| H15 | C15 | C16 | C17 | 66.2° | 60.0° |
| H15 | C15 | C16 | H16 | 53.7° | 179.9° |
| H15 | C15 | C16 | H16A | 173.8° | 60.0° |
| H15 | C15 | C14 | H23 | 64.7° | 60.0° |
| C15 | C16 | C17 | H16 | 120.0° | 120.0° |
| C15 | C16 | C17 | H16A | 120.0° | 120.0° |
| C15 | C16 | H16 | H16A | 117.5° | 120.0° |
| C15 | C16 | C17 | N18 | 51.0° | 180.0° |
| C15 | C16 | C17 | H17 | 171.0° | 60.0° |
| C15 | C16 | C17 | H17A | 69.0° | 60.0° |
| C16 | C15 | C14 | H23 | 55.3° | 60.1° |
| C17 | C16 | H16 | H16A | 117.5° | 120.0° |
| C16 | C17 | N18 | H17 | 120.0° | 119.9° |
| C16 | C17 | N18 | H17A | 120.0° | 120.1° |
| C16 | C17 | H17 | H17A | 118.8° | 120.1° |
| C16 | C17 | N18 | C19 | 149.4° | 180.0° |
| C16 | C17 | N18 | HN18 | 30.6° | 0.0° |
| C17 | C16 | C15 | H24 | 173.8° | 60.0° |
| H16 | C16 | C17 | N18 | 69.0° | 60.0° |
| H16 | C16 | C17 | H17 | 51.1° | 179.9° |
| H16 | C16 | C17 | H17A | 171.1° | 60.0° |
| H16 | C16 | C15 | H24 | 66.2° | 60.0° |
| H16A | C16 | C17 | N18 | 171.0° | 60.0° |
| H16A | C16 | C17 | H17 | 69.0° | 59.9° |
| H16A | C16 | C17 | H17A | 51.0° | 180.0° |
| H16A | C16 | C15 | H24 | 53.8° | 180.0° |
| N18 | C17 | H17 | H17A | 118.8° | 120.0° |
| C17 | N18 | C19 | HN18 | 180.0° | 180.0° |
| C17 | N18 | C19 | C20 | 175.9° | 179.9° |
| C17 | N18 | C19 | O27 | 3.5° | 0.0° |
| H17 | C17 | N18 | C19 | 90.6° | 60.0° |
| H17 | C17 | N18 | HN18 | 89.4° | 120.0° |
| H17A | C17 | N18 | C19 | 29.4° | 60.0° |
| H17A | C17 | N18 | HN18 | 150.6° | 120.0° |
| N18 | C19 | C20 | O27 | 172.5° | 179.9° |
| N18 | C19 | C20 | C21 | 176.6° | 180.0° |
| N18 | C19 | C20 | C26 | 3.0° | 0.2° |
| HN18 | N18 | C19 | C20 | 4.1° | 0.1° |
| HN18 | N18 | C19 | O27 | 176.5° | 180.0° |
| C19 | C20 | C21 | C26 | 179.6° | 179.8° |
| C19 | C20 | C21 | C22 | 179.3° | 180.0° |
| C19 | C20 | C21 | H21 | 0.7° | 0.0° |
| C19 | C20 | C26 | C25 | 179.9° | 179.7° |
| C19 | C20 | C26 | H26 | 0.1° | 0.1° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.6° | 0.0° |
| C20 | C21 | C22 | H22 | 179.4° | 180.0° |
| C21 | C20 | C26 | C25 | 0.2° | 0.4° |
| C21 | C20 | C26 | H26 | 179.8° | 179.8° |
| C21 | C20 | C19 | O27 | 4.1° | 0.1° |
| C26 | C20 | C21 | C22 | 0.3° | 0.2° |
| C26 | C20 | C21 | H21 | 179.7° | 179.8° |
| C20 | C26 | C25 | C23 | 0.5° | 0.4° |
| C20 | C26 | C25 | H25 | 179.5° | 179.8° |
| C20 | C26 | C25 | H26 | 180.0° | 179.8° |
| C26 | C20 | C19 | O27 | 175.5° | 179.7° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | I24 | 179.1° | 180.0° |
| C21 | C22 | C23 | C25 | 0.4° | 0.0° |
| H21 | C21 | C22 | C23 | 179.4° | 180.0° |
| H21 | C21 | C22 | H22 | 0.6° | 0.1° |
| C22 | C23 | I24 | C25 | 178.6° | 180.0° |
| C22 | C23 | C25 | H25 | 179.8° | 180.0° |
| C22 | C23 | C25 | C26 | 0.2° | 0.2° |
| H22 | C22 | C23 | I24 | 1.0° | 0.0° |
| H22 | C22 | C23 | C25 | 179.7° | 180.0° |
| I24 | C23 | C25 | H25 | 1.4° | 0.0° |
| I24 | C23 | C25 | C26 | 178.6° | 179.8° |
| C23 | C25 | H25 | C26 | 180.0° | 179.8° |
| C23 | C25 | C26 | H26 | 179.5° | 179.8° |
| H25 | C25 | C26 | H26 | 0.5° | 0.0° |
| O29 | C28 | O30 | HO30 | 0.0° | 0.0° |
| H23 | C14 | C15 | H24 | 175.3° | 180.0° |
