9YE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | C21 | sing | 1.51Å | 1.50Å | |
| C21 | C22 | sing | 1.51Å | 1.50Å | |
| C21 | C20 | doub | 1.31Å | 1.32Å | |
| C20 | C16 | sing | 1.51Å | 1.49Å | |
| C16 | O3 | sing | 1.43Å | 1.43Å | |
| C18 | C17 | sing | 1.53Å | 1.51Å | |
| C19 | C17 | sing | 1.53Å | 1.52Å | |
| C17 | N1 | sing | 1.47Å | 1.48Å | |
| O3 | C4 | sing | 1.36Å | 1.37Å | |
| N1 | C10 | sing | 1.34Å | 1.41Å | Aromatic |
| N1 | C7 | sing | 1.37Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C10 | sing | 1.51Å | 1.49Å | |
| C12 | C13 | sing | 1.53Å | 1.51Å | |
| C3 | C2 | sing | 1.37Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C5 | sing | 1.47Å | 1.44Å | |
| C7 | C8 | doub | 1.39Å | 1.42Å | Aromatic |
| C13 | C14 | sing | 1.53Å | 1.50Å | |
| C5 | C6 | doub | 1.41Å | 1.43Å | Aromatic |
| C2 | C1 | doub | 1.40Å | 1.38Å | Aromatic |
| C11 | C8 | sing | 1.46Å | 1.42Å | Aromatic |
| C11 | C15 | sing | 1.47Å | 1.46Å | |
| C8 | C9 | sing | 1.48Å | 1.48Å | |
| C6 | C1 | sing | 1.39Å | 1.37Å | Aromatic |
| C6 | C9 | sing | 1.47Å | 1.48Å | |
| C14 | C15 | sing | 1.52Å | 1.51Å | |
| C15 | O2 | doub | 1.21Å | 1.23Å | |
| C9 | O1 | doub | 1.22Å | 1.22Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | H18 | sing | 1.08Å | 1.08Å | |
| C22 | H19 | sing | 1.09Å | 1.10Å | |
| C22 | H20 | sing | 1.09Å | 1.10Å | |
| C22 | H21 | sing | 1.09Å | 1.10Å | |
| C23 | H22 | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H24 | sing | 1.09Å | 1.10Å | |
| C3 | H25 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | C21 | C22 | 114.9° | 120.0° |
| C23 | C21 | C20 | 122.6° | 120.0° |
| C21 | C23 | H22 | 109.5° | 109.5° |
| C21 | C23 | H23 | 109.4° | 109.5° |
| C21 | C23 | H24 | 109.4° | 109.5° |
| C22 | C21 | C20 | 122.5° | 120.0° |
| C21 | C22 | H19 | 109.5° | 109.5° |
| C21 | C22 | H20 | 109.5° | 109.5° |
| C21 | C22 | H21 | 109.5° | 109.5° |
| C21 | C20 | C16 | 126.7° | 120.0° |
| C21 | C20 | H18 | 116.6° | 120.1° |
| C20 | C16 | O3 | 106.1° | 109.5° |
| C20 | C16 | H8 | 110.3° | 109.5° |
| C20 | C16 | H9 | 110.3° | 109.5° |
| C16 | C20 | H18 | 116.7° | 120.0° |
| C16 | O3 | C4 | 118.5° | 117.0° |
| O3 | C16 | H8 | 110.3° | 109.5° |
| O3 | C16 | H9 | 110.3° | 109.5° |
| C18 | C17 | C19 | 114.3° | 109.5° |
| C18 | C17 | N1 | 110.8° | 109.4° |
| C18 | C17 | H10 | 105.7° | 109.5° |
| C17 | C18 | H11 | 109.5° | 109.5° |
| C17 | C18 | H12 | 109.5° | 109.5° |
| C17 | C18 | H13 | 109.5° | 109.5° |
| C19 | C17 | N1 | 113.5° | 109.5° |
| C19 | C17 | H10 | 105.6° | 109.5° |
| C17 | C19 | H14 | 109.5° | 109.5° |
| C17 | C19 | H15 | 109.5° | 109.4° |
| C17 | C19 | H16 | 109.5° | 109.5° |
| C17 | N1 | C10 | 128.4° | 124.5° |
| C17 | N1 | C7 | 124.0° | 124.5° |
| N1 | C17 | H10 | 106.0° | 109.5° |
| O3 | C4 | C3 | 123.8° | 121.6° |
| O3 | C4 | C5 | 116.9° | 121.6° |
| C10 | N1 | C7 | 107.6° | 111.1° |
| N1 | C10 | C12 | 128.5° | 129.0° |
| N1 | C10 | C11 | 109.0° | 108.4° |
| N1 | C7 | C5 | 142.6° | 143.4° |
| N1 | C7 | C8 | 108.5° | 108.1° |
| C3 | C4 | C5 | 119.3° | 116.8° |
| C4 | C3 | C2 | 120.5° | 121.9° |
| C4 | C3 | H25 | 119.8° | 119.1° |
| C4 | C5 | C7 | 133.4° | 130.4° |
| C4 | C5 | C6 | 118.9° | 120.9° |
| C10 | C12 | C13 | 108.9° | 109.3° |
| C12 | C10 | C11 | 122.6° | 122.7° |
| C10 | C12 | H2 | 109.6° | 109.6° |
| C10 | C12 | H3 | 109.6° | 109.5° |
| C12 | C13 | C14 | 112.3° | 110.7° |
| C13 | C12 | H2 | 109.6° | 109.4° |
| C13 | C12 | H3 | 109.6° | 109.5° |
| C12 | C13 | H4 | 108.7° | 109.2° |
| C12 | C13 | H5 | 108.7° | 109.2° |
| C3 | C2 | C1 | 121.6° | 121.9° |
| C3 | C2 | H17 | 119.2° | 119.1° |
| C2 | C3 | H25 | 119.8° | 119.0° |
| C10 | C11 | C8 | 107.8° | 106.8° |
| C10 | C11 | C15 | 122.1° | 122.1° |
| C5 | C7 | C8 | 108.9° | 108.6° |
| C7 | C5 | C6 | 107.7° | 108.7° |
| C7 | C8 | C11 | 107.1° | 105.7° |
| C7 | C8 | C9 | 109.2° | 108.5° |
| C13 | C14 | C15 | 114.6° | 108.3° |
| C14 | C13 | H4 | 108.8° | 109.2° |
| C14 | C13 | H5 | 108.8° | 109.2° |
| C13 | C14 | H6 | 108.2° | 109.7° |
| C13 | C14 | H7 | 108.2° | 109.6° |
| C5 | C6 | C1 | 120.9° | 121.5° |
| C5 | C6 | C9 | 109.7° | 107.3° |
| C2 | C1 | C6 | 118.8° | 117.0° |
| C2 | C1 | H1 | 120.6° | 121.5° |
| C1 | C2 | H17 | 119.2° | 119.0° |
| C8 | C11 | C15 | 130.0° | 131.1° |
| C11 | C8 | C9 | 143.7° | 145.8° |
| C11 | C15 | C14 | 115.8° | 115.1° |
| C11 | C15 | O2 | 123.0° | 122.4° |
| C8 | C9 | C6 | 104.6° | 106.8° |
| C8 | C9 | O1 | 129.9° | 126.6° |
| C1 | C6 | C9 | 129.4° | 131.2° |
| C6 | C1 | H1 | 120.6° | 121.5° |
| C6 | C9 | O1 | 125.6° | 126.6° |
| C14 | C15 | O2 | 121.2° | 122.5° |
| C15 | C14 | H6 | 108.2° | 109.7° |
| C15 | C14 | H7 | 108.2° | 109.7° |
| H2 | C12 | H3 | 109.5° | 109.5° |
| H4 | C13 | H5 | 109.5° | 109.2° |
| H6 | C14 | H7 | 109.5° | 109.8° |
| H8 | C16 | H9 | 109.4° | 109.4° |
| H11 | C18 | H12 | 109.5° | 109.5° |
| H11 | C18 | H13 | 109.4° | 109.5° |
| H12 | C18 | H13 | 109.5° | 109.5° |
| H14 | C19 | H15 | 109.5° | 109.5° |
| H14 | C19 | H16 | 109.5° | 109.5° |
| H15 | C19 | H16 | 109.5° | 109.4° |
| H19 | C22 | H20 | 109.5° | 109.5° |
| H19 | C22 | H21 | 109.5° | 109.5° |
| H20 | C22 | H21 | 109.5° | 109.4° |
| H22 | C23 | H23 | 109.5° | 109.4° |
| H22 | C23 | H24 | 109.5° | 109.4° |
| H23 | C23 | H24 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | C21 | C22 | C20 | 180.0° | 179.9° |
| C23 | C21 | C20 | C16 | 170.3° | 174.1° |
| C23 | C21 | C20 | H18 | 9.7° | 5.9° |
| C23 | C21 | C22 | H19 | 180.0° | 95.2° |
| C23 | C21 | C22 | H20 | 60.0° | 24.8° |
| C23 | C21 | C22 | H21 | 60.0° | 144.8° |
| C21 | C23 | H22 | H23 | 120.0° | 120.0° |
| C21 | C23 | H22 | H24 | 120.0° | 120.0° |
| C21 | C23 | H23 | H24 | 119.9° | 120.0° |
| C22 | C21 | C20 | C16 | 9.8° | 5.9° |
| C22 | C21 | C20 | H18 | 170.3° | 174.1° |
| C21 | C22 | H19 | H20 | 120.0° | 120.0° |
| C21 | C22 | H19 | H21 | 120.0° | 120.0° |
| C21 | C22 | H20 | H21 | 120.0° | 120.0° |
| C22 | C21 | C23 | H22 | 180.0° | 90.0° |
| C22 | C21 | C23 | H23 | 60.0° | 150.0° |
| C22 | C21 | C23 | H24 | 60.0° | 30.0° |
| C21 | C20 | C16 | H18 | 180.0° | 180.0° |
| C21 | C20 | C16 | O3 | 129.1° | 131.7° |
| C21 | C20 | C16 | H8 | 9.6° | 11.7° |
| C21 | C20 | C16 | H9 | 111.4° | 108.3° |
| C20 | C21 | C22 | H19 | 0.0° | 84.8° |
| C20 | C21 | C22 | H20 | 120.0° | 155.2° |
| C20 | C21 | C22 | H21 | 120.0° | 35.2° |
| C20 | C21 | C23 | H22 | 0.0° | 90.0° |
| C20 | C21 | C23 | H23 | 120.0° | 30.0° |
| C20 | C21 | C23 | H24 | 120.0° | 150.0° |
| C20 | C16 | O3 | H8 | 119.5° | 120.1° |
| C20 | C16 | O3 | H9 | 119.5° | 120.0° |
| C20 | C16 | O3 | C4 | 173.6° | 180.0° |
| C20 | C16 | H8 | H9 | 121.6° | 120.0° |
| C16 | O3 | C4 | C3 | 29.0° | 0.0° |
| C16 | O3 | C4 | C5 | 152.0° | 180.0° |
| O3 | C16 | H8 | H9 | 121.6° | 120.0° |
| O3 | C16 | C20 | H18 | 50.9° | 48.3° |
| C18 | C17 | C19 | N1 | 128.5° | 119.9° |
| C18 | C17 | C19 | H10 | 115.8° | 120.0° |
| C18 | C17 | N1 | H10 | 114.3° | 120.0° |
| C18 | C17 | N1 | C10 | 84.7° | 66.3° |
| C18 | C17 | N1 | C7 | 94.1° | 113.8° |
| C17 | C18 | H11 | H12 | 120.0° | 120.0° |
| C17 | C18 | H11 | H13 | 120.0° | 120.0° |
| C17 | C18 | H12 | H13 | 120.0° | 120.0° |
| C18 | C17 | C19 | H14 | 180.0° | 173.2° |
| C18 | C17 | C19 | H15 | 60.0° | 66.8° |
| C18 | C17 | C19 | H16 | 60.0° | 53.1° |
| C19 | C17 | N1 | H10 | 115.5° | 120.0° |
| C19 | C17 | N1 | C10 | 45.6° | 53.7° |
| C19 | C17 | N1 | C7 | 135.6° | 126.3° |
| C19 | C17 | C18 | H11 | 180.0° | 65.5° |
| C19 | C17 | C18 | H12 | 60.0° | 174.5° |
| C19 | C17 | C18 | H13 | 60.0° | 54.5° |
| C17 | C19 | H14 | H15 | 120.0° | 120.0° |
| C17 | C19 | H14 | H16 | 120.0° | 120.1° |
| C17 | C19 | H15 | H16 | 120.0° | 120.0° |
| C17 | N1 | C10 | C7 | 179.0° | 179.9° |
| C17 | N1 | C10 | C12 | 0.6° | 0.0° |
| C17 | N1 | C10 | C11 | 179.3° | 180.0° |
| C17 | N1 | C7 | C5 | 0.9° | 0.0° |
| C17 | N1 | C7 | C8 | 179.5° | 179.9° |
| N1 | C17 | C18 | H11 | 50.1° | 174.5° |
| N1 | C17 | C18 | H12 | 170.1° | 54.5° |
| N1 | C17 | C18 | H13 | 69.9° | 65.5° |
| N1 | C17 | C19 | H14 | 51.5° | 53.3° |
| N1 | C17 | C19 | H15 | 68.5° | 173.3° |
| N1 | C17 | C19 | H16 | 171.5° | 66.8° |
| O3 | C4 | C3 | C5 | 179.0° | 180.0° |
| O3 | C4 | C3 | C2 | 179.1° | 180.0° |
| O3 | C4 | C5 | C7 | 0.9° | 0.1° |
| O3 | C4 | C5 | C6 | 179.2° | 179.7° |
| C4 | O3 | C16 | H8 | 54.2° | 59.9° |
| C4 | O3 | C16 | H9 | 66.9° | 60.0° |
| O3 | C4 | C3 | H25 | 0.9° | 0.0° |
| N1 | C10 | C12 | C11 | 179.8° | 180.0° |
| N1 | C10 | C12 | C13 | 151.0° | 159.5° |
| C10 | N1 | C7 | C5 | 180.0° | 179.9° |
| C10 | N1 | C7 | C8 | 0.4° | 0.2° |
| N1 | C10 | C11 | C8 | 0.0° | 0.1° |
| N1 | C10 | C11 | C15 | 179.3° | 179.7° |
| N1 | C10 | C12 | H2 | 31.1° | 80.6° |
| N1 | C10 | C12 | H3 | 89.1° | 39.6° |
| C10 | N1 | C17 | H10 | 161.0° | 173.7° |
| N1 | C7 | C5 | C4 | 0.4° | 0.3° |
| C7 | N1 | C10 | C12 | 179.6° | 180.0° |
| C7 | N1 | C10 | C11 | 0.3° | 0.0° |
| N1 | C7 | C5 | C8 | 179.6° | 179.9° |
| N1 | C7 | C5 | C6 | 179.7° | 179.6° |
| N1 | C7 | C8 | C11 | 0.4° | 0.2° |
| N1 | C7 | C8 | C9 | 180.0° | 179.6° |
| C7 | N1 | C17 | H10 | 20.1° | 6.2° |
| C4 | C3 | C2 | H25 | 180.0° | 179.9° |
| C3 | C4 | C5 | C7 | 179.9° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.2° |
| C4 | C3 | C2 | C1 | 0.0° | 0.1° |
| C4 | C3 | C2 | H17 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 0.1° | 0.1° |
| C4 | C5 | C7 | C6 | 180.0° | 179.9° |
| C4 | C5 | C7 | C8 | 179.9° | 179.8° |
| C4 | C5 | C6 | C1 | 0.0° | 0.6° |
| C4 | C5 | C6 | C9 | 179.9° | 179.9° |
| C5 | C4 | C3 | H25 | 179.8° | 180.0° |
| C10 | C12 | C13 | H2 | 119.9° | 120.0° |
| C10 | C12 | C13 | H3 | 119.9° | 120.0° |
| C10 | C12 | C13 | C14 | 53.6° | 52.7° |
| C12 | C10 | C11 | C8 | 179.9° | 179.9° |
| C12 | C10 | C11 | C15 | 0.8° | 0.4° |
| C10 | C12 | H2 | H3 | 120.3° | 120.1° |
| C10 | C12 | C13 | H4 | 66.9° | 173.0° |
| C10 | C12 | C13 | H5 | 174.0° | 67.6° |
| C13 | C12 | C10 | C11 | 28.9° | 20.4° |
| C12 | C13 | C14 | H4 | 120.4° | 120.3° |
| C12 | C13 | C14 | H5 | 120.4° | 120.3° |
| C12 | C13 | C14 | C15 | 51.2° | 64.7° |
| C13 | C12 | H2 | H3 | 120.3° | 120.0° |
| C12 | C13 | H4 | H5 | 118.7° | 119.4° |
| C12 | C13 | C14 | H6 | 172.0° | 55.0° |
| C12 | C13 | C14 | H7 | 69.5° | 175.6° |
| C3 | C2 | C1 | H17 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 0.1° | 0.2° |
| C3 | C2 | C1 | H1 | 180.0° | 179.9° |
| C10 | C11 | C8 | C7 | 0.3° | 0.2° |
| C10 | C11 | C8 | C15 | 179.2° | 179.7° |
| C10 | C11 | C8 | C9 | 179.6° | 179.5° |
| C10 | C11 | C15 | C14 | 5.8° | 11.3° |
| C10 | C11 | C15 | O2 | 173.8° | 168.7° |
| C11 | C10 | C12 | H2 | 148.8° | 99.5° |
| C11 | C10 | C12 | H3 | 91.0° | 140.4° |
| C5 | C7 | C8 | C11 | 179.8° | 179.9° |
| C5 | C7 | C8 | C9 | 0.2° | 0.3° |
| C7 | C5 | C6 | C1 | 180.0° | 179.5° |
| C7 | C5 | C6 | C9 | 0.1° | 0.2° |
| C8 | C7 | C5 | C6 | 0.1° | 0.3° |
| C7 | C8 | C11 | C9 | 179.4° | 179.7° |
| C7 | C8 | C11 | C15 | 179.5° | 179.6° |
| C7 | C8 | C9 | C6 | 0.3° | 0.2° |
| C7 | C8 | C9 | O1 | 179.6° | 179.6° |
| C13 | C14 | C15 | C11 | 20.4° | 42.5° |
| C13 | C14 | C15 | H6 | 120.8° | 119.7° |
| C13 | C14 | C15 | H7 | 120.7° | 119.6° |
| C13 | C14 | C15 | O2 | 159.9° | 137.5° |
| C14 | C13 | C12 | H2 | 173.4° | 67.3° |
| C14 | C13 | C12 | H3 | 66.3° | 172.7° |
| C14 | C13 | H4 | H5 | 118.7° | 119.4° |
| C13 | C14 | H6 | H7 | 117.6° | 120.5° |
| C5 | C6 | C1 | C2 | 0.1° | 0.5° |
| C5 | C6 | C9 | C8 | 0.2° | 0.0° |
| C5 | C6 | C1 | C9 | 179.9° | 179.2° |
| C5 | C6 | C9 | O1 | 179.6° | 179.8° |
| C5 | C6 | C1 | H1 | 179.9° | 179.8° |
| C2 | C1 | C6 | H1 | 180.0° | 179.6° |
| C2 | C1 | C6 | C9 | 180.0° | 179.7° |
| C1 | C2 | C3 | H25 | 179.9° | 180.0° |
| C11 | C8 | C9 | C6 | 179.6° | 179.9° |
| C8 | C11 | C15 | C14 | 175.1° | 168.4° |
| C8 | C11 | C15 | O2 | 5.3° | 11.7° |
| C11 | C8 | C9 | O1 | 0.2° | 0.1° |
| C15 | C11 | C8 | C9 | 1.1° | 0.8° |
| C11 | C15 | C14 | O2 | 179.6° | 179.9° |
| C11 | C15 | C14 | H6 | 141.2° | 77.2° |
| C11 | C15 | C14 | H7 | 100.3° | 162.1° |
| C8 | C9 | C6 | C1 | 179.9° | 179.2° |
| C8 | C9 | C6 | O1 | 179.8° | 179.8° |
| C1 | C6 | C9 | O1 | 0.3° | 0.9° |
| C6 | C1 | C2 | H17 | 179.9° | 179.8° |
| C9 | C6 | C1 | H1 | 0.0° | 0.6° |
| C15 | C14 | C13 | H4 | 69.2° | 174.9° |
| C15 | C14 | C13 | H5 | 171.6° | 55.6° |
| C15 | C14 | H6 | H7 | 117.7° | 120.6° |
| O2 | C15 | C14 | H6 | 39.2° | 102.8° |
| O2 | C15 | C14 | H7 | 79.3° | 17.8° |
| H1 | C1 | C2 | H17 | 0.1° | 0.1° |
| H2 | C12 | C13 | H4 | 53.0° | 53.1° |
| H2 | C12 | C13 | H5 | 66.1° | 172.4° |
| H3 | C12 | C13 | H4 | 173.3° | 67.0° |
| H3 | C12 | C13 | H5 | 54.1° | 52.4° |
| H4 | C13 | C14 | H6 | 51.6° | 65.3° |
| H4 | C13 | C14 | H7 | 170.0° | 55.3° |
| H5 | C13 | C14 | H6 | 67.7° | 175.3° |
| H5 | C13 | C14 | H7 | 50.8° | 64.1° |
| H8 | C16 | C20 | H18 | 170.3° | 168.3° |
| H9 | C16 | C20 | H18 | 68.6° | 71.7° |
| H10 | C17 | C18 | H11 | 64.3° | 54.5° |
| H10 | C17 | C18 | H12 | 55.7° | 65.4° |
| H10 | C17 | C18 | H13 | 175.7° | 174.5° |
| H10 | C17 | C19 | H14 | 64.2° | 66.8° |
| H10 | C17 | C19 | H15 | 175.8° | 53.2° |
| H10 | C17 | C19 | H16 | 55.8° | 173.2° |
| H11 | C18 | H12 | H13 | 120.0° | 120.0° |
| H14 | C19 | H15 | H16 | 120.0° | 120.0° |
| H17 | C2 | C3 | H25 | 0.0° | 0.0° |
| H19 | C22 | H20 | H21 | 120.0° | 120.0° |
| H22 | C23 | H23 | H24 | 120.1° | 119.9° |
