04Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C4 | doub | 1.38Å | 1.42Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C9 | sing | 1.39Å | 1.41Å | Aromatic |
| C1 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.48Å | 1.47Å | |
| C9 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.42Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C17 | sing | 1.53Å | 1.54Å | |
| C15 | C19 | sing | 1.53Å | 1.56Å | |
| O24 | C12 | doub | 1.21Å | 1.24Å | |
| C7 | N21 | doub | 1.32Å | 1.35Å | Aromatic |
| C11 | N22 | sing | 1.40Å | 1.47Å | |
| C11 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C17 | N22 | sing | 1.47Å | 1.49Å | |
| N22 | C18 | sing | 1.47Å | 1.48Å | |
| N21 | C8 | sing | 1.32Å | 1.36Å | Aromatic |
| C20 | N23 | sing | 1.46Å | 1.43Å | |
| C20 | C13 | sing | 1.53Å | 1.50Å | |
| C20 | C14 | sing | 1.53Å | 1.51Å | |
| C12 | N23 | sing | 1.35Å | 1.37Å | |
| C12 | C19 | sing | 1.51Å | 1.53Å | |
| C19 | C16 | sing | 1.53Å | 1.53Å | |
| C16 | C18 | sing | 1.53Å | 1.52Å | |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H14 | sing | 1.08Å | 1.08Å | |
| C3 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| N23 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C2 | C1 | 121.7° | 120.1° |
| C2 | C4 | C9 | 119.0° | 119.9° |
| C2 | C4 | H1 | 120.5° | 120.1° |
| C4 | C2 | H14 | 119.2° | 119.9° |
| C2 | C1 | C3 | 118.0° | 120.3° |
| C2 | C1 | H13 | 121.0° | 119.9° |
| C1 | C2 | H14 | 119.2° | 120.0° |
| C4 | C9 | C10 | 117.5° | 120.1° |
| C4 | C9 | C5 | 118.0° | 119.7° |
| C9 | C4 | H1 | 120.5° | 120.0° |
| C1 | C3 | C5 | 120.5° | 120.1° |
| C3 | C1 | H13 | 121.0° | 119.8° |
| C1 | C3 | H15 | 119.7° | 120.0° |
| C10 | C9 | C5 | 124.4° | 120.1° |
| C9 | C10 | C6 | 120.4° | 120.9° |
| C9 | C10 | C11 | 123.8° | 120.9° |
| C9 | C5 | C3 | 122.6° | 119.9° |
| C9 | C5 | H2 | 118.7° | 120.0° |
| C3 | C5 | H2 | 118.7° | 120.1° |
| C5 | C3 | H15 | 119.8° | 119.9° |
| C6 | C10 | C11 | 115.7° | 118.1° |
| C10 | C6 | C7 | 120.4° | 119.1° |
| C10 | C6 | H3 | 119.8° | 120.4° |
| C10 | C11 | N22 | 119.0° | 120.6° |
| C10 | C11 | C8 | 121.2° | 118.9° |
| C6 | C7 | N21 | 122.6° | 121.0° |
| C7 | C6 | H3 | 119.8° | 120.5° |
| C6 | C7 | H4 | 118.7° | 119.5° |
| C17 | C15 | C19 | 111.0° | 109.3° |
| C15 | C17 | N22 | 105.5° | 109.5° |
| C17 | C15 | H8 | 109.1° | 109.5° |
| C17 | C15 | H9 | 109.1° | 109.5° |
| C15 | C17 | H10 | 110.5° | 109.5° |
| C15 | C17 | H11 | 110.5° | 109.5° |
| C15 | C19 | C12 | 110.7° | 109.6° |
| C15 | C19 | C16 | 111.2° | 109.1° |
| C19 | C15 | H8 | 109.1° | 109.5° |
| C19 | C15 | H9 | 109.1° | 109.5° |
| C15 | C19 | H22 | 107.8° | 109.5° |
| O24 | C12 | N23 | 121.8° | 120.0° |
| O24 | C12 | C19 | 125.2° | 120.0° |
| C7 | N21 | C8 | 118.3° | 122.1° |
| N21 | C7 | H4 | 118.7° | 119.5° |
| N22 | C11 | C8 | 119.8° | 120.5° |
| C11 | N22 | C17 | 116.9° | 111.0° |
| C11 | N22 | C18 | 111.8° | 111.0° |
| C11 | C8 | N21 | 121.7° | 120.7° |
| C11 | C8 | H5 | 119.1° | 119.7° |
| C17 | N22 | C18 | 112.8° | 111.2° |
| N22 | C17 | H10 | 110.4° | 109.5° |
| N22 | C17 | H11 | 110.4° | 109.4° |
| N22 | C18 | C16 | 109.7° | 109.5° |
| N22 | C18 | H20 | 109.4° | 109.5° |
| N22 | C18 | H21 | 109.4° | 109.4° |
| N21 | C8 | H5 | 119.2° | 119.6° |
| N23 | C20 | C13 | 115.8° | 117.5° |
| N23 | C20 | C14 | 122.6° | 117.5° |
| C20 | N23 | C12 | 119.2° | 120.0° |
| N23 | C20 | H12 | 116.3° | 115.6° |
| C20 | N23 | H23 | 120.4° | 120.0° |
| C13 | C20 | C14 | 60.1° | 60.0° |
| C20 | C13 | C14 | 60.5° | 60.0° |
| C20 | C13 | H6 | 119.9° | 117.4° |
| C20 | C13 | H7 | 119.9° | 117.5° |
| C13 | C20 | H12 | 115.0° | 117.5° |
| C20 | C14 | C13 | 59.4° | 60.0° |
| C14 | C20 | H12 | 114.7° | 117.5° |
| C20 | C14 | H16 | 120.1° | 117.5° |
| C20 | C14 | H17 | 120.1° | 117.5° |
| N23 | C12 | C19 | 113.0° | 120.0° |
| C12 | N23 | H23 | 120.4° | 120.0° |
| C12 | C19 | C16 | 110.5° | 109.5° |
| C12 | C19 | H22 | 108.2° | 109.6° |
| C19 | C16 | C18 | 110.7° | 109.3° |
| C19 | C16 | H18 | 109.2° | 109.5° |
| C19 | C16 | H19 | 109.2° | 109.6° |
| C16 | C19 | H22 | 108.3° | 109.5° |
| C18 | C16 | H18 | 109.2° | 109.5° |
| C18 | C16 | H19 | 109.2° | 109.5° |
| C16 | C18 | H20 | 109.4° | 109.5° |
| C16 | C18 | H21 | 109.4° | 109.5° |
| C14 | C13 | H6 | 119.9° | 117.5° |
| C14 | C13 | H7 | 119.9° | 117.5° |
| C13 | C14 | H16 | 120.1° | 117.5° |
| C13 | C14 | H17 | 120.1° | 117.5° |
| H6 | C13 | H7 | 109.5° | 115.6° |
| H8 | C15 | H9 | 109.5° | 109.5° |
| H10 | C17 | H11 | 109.5° | 109.4° |
| H16 | C14 | H17 | 109.5° | 115.6° |
| H18 | C16 | H19 | 109.5° | 109.5° |
| H20 | C18 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C2 | C1 | H14 | 180.0° | 179.9° |
| C2 | C4 | C9 | H1 | 180.0° | 179.7° |
| C4 | C2 | C1 | C3 | 2.3° | 0.6° |
| C2 | C4 | C9 | C10 | 178.7° | 179.7° |
| C2 | C4 | C9 | C5 | 2.3° | 0.2° |
| C4 | C2 | C1 | H13 | 177.7° | 179.7° |
| C1 | C2 | C4 | C9 | 0.4° | 0.1° |
| C2 | C1 | C3 | H13 | 180.0° | 179.1° |
| C2 | C1 | C3 | C5 | 3.1° | 0.9° |
| C1 | C2 | C4 | H1 | 179.6° | 179.7° |
| C2 | C1 | C3 | H15 | 177.0° | 179.1° |
| C4 | C9 | C10 | C5 | 176.2° | 179.9° |
| C4 | C9 | C5 | C3 | 1.5° | 0.0° |
| C4 | C9 | C10 | C6 | 129.0° | 50.0° |
| C4 | C9 | C10 | C11 | 46.8° | 130.0° |
| C4 | C9 | C5 | H2 | 178.4° | 180.0° |
| C9 | C4 | C2 | H14 | 179.6° | 180.0° |
| C1 | C3 | C5 | C9 | 1.2° | 0.6° |
| C1 | C3 | C5 | H15 | 180.0° | 180.0° |
| C1 | C3 | C5 | H2 | 178.8° | 179.5° |
| C3 | C1 | C2 | H14 | 177.7° | 179.5° |
| C10 | C9 | C5 | C3 | 177.7° | 180.0° |
| C9 | C10 | C6 | C11 | 176.1° | 180.0° |
| C9 | C10 | C6 | C7 | 173.3° | 180.0° |
| C9 | C10 | C11 | N22 | 6.8° | 0.1° |
| C9 | C10 | C11 | C8 | 173.0° | 180.0° |
| C10 | C9 | C4 | H1 | 1.3° | 0.0° |
| C10 | C9 | C5 | H2 | 2.2° | 0.1° |
| C9 | C10 | C6 | H3 | 6.7° | 0.3° |
| C9 | C5 | C3 | H2 | 180.0° | 179.9° |
| C5 | C9 | C10 | C6 | 47.2° | 130.0° |
| C5 | C9 | C10 | C11 | 137.0° | 50.1° |
| C5 | C9 | C4 | H1 | 177.7° | 180.0° |
| C9 | C5 | C3 | H15 | 178.8° | 179.4° |
| C5 | C3 | C1 | H13 | 176.9° | 180.0° |
| C10 | C6 | C7 | H3 | 180.0° | 179.8° |
| C10 | C6 | C7 | N21 | 1.3° | 0.2° |
| C6 | C10 | C11 | N22 | 177.2° | 180.0° |
| C6 | C10 | C11 | C8 | 3.0° | 0.0° |
| C10 | C6 | C7 | H4 | 178.7° | 179.7° |
| C11 | C10 | C6 | C7 | 2.8° | 0.0° |
| C10 | C11 | N22 | C8 | 179.8° | 180.0° |
| C10 | C11 | N22 | C17 | 166.2° | 120.0° |
| C10 | C11 | N22 | C18 | 61.6° | 115.8° |
| C10 | C11 | C8 | N21 | 1.0° | 0.2° |
| C11 | C10 | C6 | H3 | 177.2° | 179.7° |
| C10 | C11 | C8 | H5 | 179.0° | 180.0° |
| C6 | C7 | N21 | H4 | 180.0° | 180.0° |
| C6 | C7 | N21 | C8 | 5.3° | 0.5° |
| C17 | C15 | C19 | H8 | 120.2° | 120.0° |
| C17 | C15 | C19 | H9 | 120.3° | 120.0° |
| C15 | C17 | N22 | C11 | 163.4° | 174.1° |
| C15 | C17 | N22 | H10 | 119.4° | 120.0° |
| C15 | C17 | N22 | H11 | 119.4° | 120.0° |
| C15 | C17 | N22 | C18 | 64.8° | 61.7° |
| C17 | C15 | C19 | C12 | 177.5° | 177.5° |
| C17 | C15 | C19 | C16 | 54.2° | 57.6° |
| C17 | C15 | H8 | H9 | 119.3° | 120.1° |
| C15 | C17 | H10 | H11 | 121.9° | 120.0° |
| C17 | C15 | C19 | H22 | 64.4° | 62.3° |
| C15 | C19 | C12 | O24 | 104.6° | 0.0° |
| C19 | C15 | C17 | N22 | 58.3° | 59.2° |
| C15 | C19 | C12 | N23 | 74.9° | 180.0° |
| C15 | C19 | C12 | C16 | 123.7° | 119.7° |
| C15 | C19 | C12 | H22 | 117.9° | 120.2° |
| C15 | C19 | C16 | H22 | 118.3° | 119.9° |
| C15 | C19 | C16 | C18 | 51.2° | 57.7° |
| C19 | C15 | H8 | H9 | 119.3° | 120.1° |
| C19 | C15 | C17 | H10 | 61.1° | 60.9° |
| C19 | C15 | C17 | H11 | 177.6° | 179.2° |
| C15 | C19 | C16 | H18 | 68.9° | 177.6° |
| C15 | C19 | C16 | H19 | 171.4° | 62.3° |
| O24 | C12 | N23 | C20 | 1.1° | 0.0° |
| O24 | C12 | N23 | C19 | 179.6° | 180.0° |
| O24 | C12 | C19 | C16 | 19.1° | 119.7° |
| O24 | C12 | C19 | H22 | 137.4° | 120.1° |
| O24 | C12 | N23 | H23 | 178.9° | 179.9° |
| C7 | N21 | C8 | C11 | 5.1° | 0.5° |
| N21 | C7 | C6 | H3 | 178.7° | 180.0° |
| C7 | N21 | C8 | H5 | 174.9° | 179.7° |
| C11 | N22 | C17 | C18 | 131.8° | 124.1° |
| N22 | C11 | C8 | N21 | 178.8° | 179.7° |
| C11 | N22 | C18 | C16 | 161.3° | 174.1° |
| N22 | C11 | C8 | H5 | 1.2° | 0.1° |
| C11 | N22 | C17 | H10 | 77.2° | 65.8° |
| C11 | N22 | C17 | H11 | 44.0° | 54.1° |
| C11 | N22 | C18 | H20 | 78.6° | 54.1° |
| C11 | N22 | C18 | H21 | 41.3° | 65.8° |
| C8 | C11 | N22 | C17 | 13.6° | 60.0° |
| C8 | C11 | N22 | C18 | 118.6° | 64.3° |
| C11 | C8 | N21 | H5 | 180.0° | 179.8° |
| C17 | N22 | C18 | C16 | 64.5° | 61.7° |
| N22 | C17 | C15 | H8 | 62.0° | 60.8° |
| N22 | C17 | C15 | H9 | 178.5° | 179.2° |
| N22 | C17 | H10 | H11 | 121.8° | 119.9° |
| C17 | N22 | C18 | H20 | 55.6° | 178.2° |
| C17 | N22 | C18 | H21 | 175.5° | 58.3° |
| N22 | C18 | C16 | C19 | 55.2° | 59.2° |
| N22 | C18 | C16 | H20 | 120.0° | 120.0° |
| N22 | C18 | C16 | H21 | 120.0° | 120.0° |
| C18 | N22 | C17 | H10 | 54.6° | 58.3° |
| C18 | N22 | C17 | H11 | 175.8° | 178.2° |
| N22 | C18 | C16 | H18 | 65.0° | 179.1° |
| N22 | C18 | C16 | H19 | 175.3° | 60.9° |
| N22 | C18 | H20 | H21 | 119.9° | 119.9° |
| C8 | N21 | C7 | H4 | 174.7° | 179.5° |
| N23 | C20 | C13 | C14 | 114.4° | 107.5° |
| N23 | C20 | C13 | H12 | 140.3° | 145.1° |
| N23 | C20 | C14 | H12 | 151.0° | 145.0° |
| C20 | N23 | C12 | H23 | 180.0° | 179.9° |
| C20 | N23 | C12 | C19 | 178.4° | 180.0° |
| N23 | C20 | C13 | H6 | 136.0° | 145.1° |
| N23 | C20 | C13 | H7 | 4.7° | 0.1° |
| N23 | C20 | C14 | H16 | 6.1° | 145.0° |
| N23 | C20 | C14 | H17 | 147.5° | 0.0° |
| C13 | C20 | C14 | H12 | 105.8° | 107.5° |
| C13 | C20 | N23 | C12 | 157.6° | 155.0° |
| C20 | C13 | C14 | H6 | 109.6° | 107.4° |
| C20 | C13 | C14 | H7 | 109.6° | 107.5° |
| C20 | C13 | H6 | H7 | 144.4° | 145.7° |
| C13 | C20 | C14 | H16 | 109.3° | 107.5° |
| C13 | C20 | C14 | H17 | 109.3° | 107.5° |
| C13 | C20 | N23 | H23 | 22.4° | 24.9° |
| C14 | C20 | N23 | C12 | 87.9° | 136.4° |
| C20 | C14 | H16 | H17 | 145.1° | 145.7° |
| C14 | C20 | N23 | H23 | 92.1° | 43.7° |
| N23 | C12 | C19 | C16 | 161.4° | 60.3° |
| C12 | N23 | C20 | H12 | 62.6° | 9.3° |
| N23 | C12 | C19 | H22 | 43.0° | 59.8° |
| C12 | C19 | C16 | H22 | 118.3° | 120.2° |
| C12 | C19 | C16 | C18 | 174.6° | 177.6° |
| C12 | C19 | C15 | H8 | 57.2° | 57.6° |
| C12 | C19 | C15 | H9 | 62.3° | 62.5° |
| C12 | C19 | C16 | H18 | 54.4° | 62.5° |
| C12 | C19 | C16 | H19 | 65.2° | 57.6° |
| C19 | C12 | N23 | H23 | 1.6° | 0.0° |
| C19 | C16 | C18 | H18 | 120.2° | 119.9° |
| C19 | C16 | C18 | H19 | 120.2° | 120.1° |
| C16 | C19 | C15 | H8 | 66.0° | 62.3° |
| C16 | C19 | C15 | H9 | 174.5° | 177.6° |
| C19 | C16 | H18 | H19 | 119.4° | 120.1° |
| C19 | C16 | C18 | H20 | 64.9° | 179.2° |
| C19 | C16 | C18 | H21 | 175.2° | 60.8° |
| C18 | C16 | H18 | H19 | 119.5° | 120.0° |
| C16 | C18 | H20 | H21 | 119.9° | 120.1° |
| C18 | C16 | C19 | H22 | 67.1° | 62.2° |
| C14 | C13 | H6 | H7 | 144.5° | 145.7° |
| C13 | C14 | H16 | H17 | 145.1° | 145.7° |
| H1 | C4 | C2 | H14 | 0.4° | 0.2° |
| H2 | C5 | C3 | H15 | 1.2° | 0.5° |
| H3 | C6 | C7 | H4 | 1.3° | 0.0° |
| H6 | C13 | C20 | H12 | 4.3° | 0.0° |
| H6 | C13 | C14 | H16 | 141.1° | 0.0° |
| H6 | C13 | C14 | H17 | 0.3° | 145.1° |
| H7 | C13 | C20 | H12 | 145.0° | 145.0° |
| H7 | C13 | C14 | H16 | 0.3° | 145.0° |
| H7 | C13 | C14 | H17 | 141.1° | 0.0° |
| H8 | C15 | C17 | H10 | 178.7° | 179.2° |
| H8 | C15 | C17 | H11 | 57.4° | 59.2° |
| H8 | C15 | C19 | H22 | 175.4° | 177.8° |
| H9 | C15 | C17 | H10 | 59.1° | 59.1° |
| H9 | C15 | C17 | H11 | 62.1° | 60.9° |
| H9 | C15 | C19 | H22 | 55.9° | 57.7° |
| H12 | C20 | C14 | H16 | 144.9° | 0.0° |
| H12 | C20 | C14 | H17 | 3.5° | 145.0° |
| H12 | C20 | N23 | H23 | 117.4° | 170.6° |
| H13 | C1 | C2 | H14 | 2.3° | 0.4° |
| H13 | C1 | C3 | H15 | 3.0° | 0.1° |
| H18 | C16 | C18 | H20 | 175.0° | 60.9° |
| H18 | C16 | C18 | H21 | 55.0° | 59.2° |
| H18 | C16 | C19 | H22 | 172.7° | 57.7° |
| H19 | C16 | C18 | H20 | 55.3° | 59.1° |
| H19 | C16 | C18 | H21 | 64.6° | 179.2° |
| H19 | C16 | C19 | H22 | 53.1° | 177.8° |
