96Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | N13 | doub | 1.31Å | 1.31Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| N13 | C8 | sing | 1.33Å | 1.33Å | Aromatic |
| C14 | C11 | sing | 1.46Å | 1.45Å | Aromatic |
| C14 | N15 | doub | 1.30Å | 1.30Å | Aromatic |
| C11 | C10 | doub | 1.41Å | 1.41Å | Aromatic |
| C5 | N4 | doub | 1.32Å | 1.32Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| N4 | C3 | sing | 1.32Å | 1.33Å | Aromatic |
| C8 | C6 | sing | 1.48Å | 1.46Å | |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| N15 | N16 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | N7 | doub | 1.33Å | 1.33Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | N16 | sing | 1.37Å | 1.37Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| N16 | C17 | sing | 1.40Å | 1.40Å | |
| N7 | C2 | sing | 1.32Å | 1.32Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C17 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | N22 | sing | 1.32Å | 1.33Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| N22 | C21 | doub | 1.32Å | 1.32Å | Aromatic |
| C19 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C23 | sing | 1.51Å | 1.51Å | |
| C24 | C23 | sing | 1.53Å | 1.54Å | |
| C24 | N25 | sing | 1.47Å | 1.47Å | |
| F29 | C28 | sing | 1.40Å | 1.40Å | |
| C23 | C28 | sing | 1.53Å | 1.52Å | |
| N25 | C26 | sing | 1.47Å | 1.47Å | |
| C28 | F30 | sing | 1.40Å | 1.40Å | |
| C28 | C27 | sing | 1.53Å | 1.54Å | |
| C26 | C27 | sing | 1.53Å | 1.53Å | |
| C9 | H1 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C23 | H12 | sing | 1.09Å | 1.10Å | |
| C24 | H13 | sing | 1.09Å | 1.10Å | |
| C24 | H14 | sing | 1.09Å | 1.10Å | |
| N25 | H15 | sing | 1.01Å | 1.00Å | |
| C26 | H17 | sing | 1.09Å | 1.10Å | |
| C26 | H18 | sing | 1.09Å | 1.10Å | |
| C27 | H19 | sing | 1.09Å | 1.10Å | |
| C27 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N13 | C12 | C11 | 120.0° | 120.3° |
| C12 | N13 | C8 | 121.3° | 122.2° |
| N13 | C12 | H7 | 120.0° | 119.9° |
| C12 | C11 | C14 | 133.5° | 134.7° |
| C12 | C11 | C10 | 119.9° | 119.1° |
| C11 | C12 | H7 | 120.0° | 119.8° |
| N13 | C8 | C6 | 117.8° | 119.4° |
| N13 | C8 | C9 | 123.1° | 121.2° |
| C11 | C14 | N15 | 107.5° | 107.8° |
| C14 | C11 | C10 | 106.5° | 106.2° |
| C11 | C14 | H8 | 126.3° | 126.0° |
| C14 | N15 | N16 | 110.6° | 110.1° |
| N15 | C14 | H8 | 126.3° | 126.1° |
| C11 | C10 | C9 | 118.1° | 118.4° |
| C11 | C10 | N16 | 106.8° | 106.7° |
| N4 | C5 | C6 | 118.5° | 119.9° |
| C5 | N4 | C3 | 120.8° | 120.1° |
| N4 | C5 | H6 | 120.8° | 120.1° |
| C5 | C6 | C8 | 119.4° | 120.1° |
| C5 | C6 | N7 | 121.1° | 119.8° |
| C6 | C5 | H6 | 120.7° | 120.0° |
| N4 | C3 | C2 | 120.3° | 120.2° |
| N4 | C3 | H5 | 119.9° | 119.9° |
| C6 | C8 | C9 | 119.2° | 119.4° |
| C8 | C6 | N7 | 119.5° | 120.1° |
| C8 | C9 | C10 | 117.6° | 118.8° |
| C8 | C9 | H1 | 121.2° | 120.6° |
| N15 | N16 | C10 | 108.6° | 109.1° |
| N15 | N16 | C17 | 123.8° | 125.5° |
| C6 | N7 | C2 | 119.5° | 119.9° |
| C9 | C10 | N16 | 135.2° | 134.9° |
| C10 | C9 | H1 | 121.2° | 120.6° |
| C10 | N16 | C17 | 127.4° | 125.4° |
| C3 | C2 | N7 | 119.9° | 120.2° |
| C3 | C2 | C1 | 120.3° | 119.9° |
| C2 | C3 | H5 | 119.8° | 119.9° |
| N16 | C17 | C18 | 118.8° | 119.6° |
| N16 | C17 | N22 | 120.3° | 119.7° |
| N7 | C2 | C1 | 119.9° | 119.9° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| C18 | C17 | N22 | 120.7° | 120.7° |
| C17 | C18 | C19 | 118.7° | 119.1° |
| C17 | C18 | H9 | 120.7° | 120.5° |
| C17 | N22 | C21 | 121.9° | 121.6° |
| C18 | C19 | C20 | 119.0° | 118.5° |
| C19 | C18 | H9 | 120.6° | 120.4° |
| C18 | C19 | H10 | 120.5° | 120.8° |
| N22 | C21 | C20 | 120.5° | 120.9° |
| N22 | C21 | C23 | 120.6° | 119.6° |
| C19 | C20 | C21 | 119.2° | 119.3° |
| C20 | C19 | H10 | 120.5° | 120.7° |
| C19 | C20 | H11 | 120.4° | 120.4° |
| C20 | C21 | C23 | 118.8° | 119.6° |
| C21 | C20 | H11 | 120.4° | 120.3° |
| C21 | C23 | C24 | 110.5° | 109.5° |
| C21 | C23 | C28 | 110.7° | 109.5° |
| C21 | C23 | H12 | 109.1° | 109.5° |
| C23 | C24 | N25 | 109.9° | 109.6° |
| C24 | C23 | C28 | 109.0° | 109.3° |
| C24 | C23 | H12 | 108.6° | 109.5° |
| C23 | C24 | H13 | 109.3° | 109.5° |
| C23 | C24 | H14 | 109.4° | 109.5° |
| C24 | N25 | C26 | 110.3° | 111.2° |
| N25 | C24 | H13 | 109.4° | 109.5° |
| N25 | C24 | H14 | 109.3° | 109.5° |
| C24 | N25 | H15 | 109.3° | 111.0° |
| F29 | C28 | C23 | 108.7° | 109.5° |
| F29 | C28 | F30 | 110.8° | 109.5° |
| F29 | C28 | C27 | 110.4° | 109.6° |
| C23 | C28 | F30 | 108.0° | 109.5° |
| C23 | C28 | C27 | 109.3° | 109.2° |
| C28 | C23 | H12 | 108.9° | 109.5° |
| N25 | C26 | C27 | 109.3° | 109.5° |
| C26 | N25 | H15 | 109.3° | 111.0° |
| N25 | C26 | H17 | 109.5° | 109.5° |
| N25 | C26 | H18 | 109.5° | 109.4° |
| F30 | C28 | C27 | 109.5° | 109.5° |
| C28 | C27 | C26 | 111.0° | 109.3° |
| C28 | C27 | H19 | 109.1° | 109.5° |
| C28 | C27 | H20 | 109.1° | 109.6° |
| C27 | C26 | H17 | 109.5° | 109.5° |
| C27 | C26 | H18 | 109.5° | 109.5° |
| C26 | C27 | H19 | 109.1° | 109.4° |
| C26 | C27 | H20 | 109.1° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H4 | 109.5° | 109.5° |
| H3 | C1 | H4 | 109.5° | 109.4° |
| H13 | C24 | H14 | 109.5° | 109.4° |
| H17 | C26 | H18 | 109.5° | 109.4° |
| H19 | C27 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N13 | C12 | C11 | H7 | 180.0° | 179.7° |
| N13 | C12 | C11 | C14 | 179.1° | 179.8° |
| N13 | C12 | C11 | C10 | 0.8° | 0.2° |
| C12 | N13 | C8 | C6 | 178.5° | 180.0° |
| C12 | N13 | C8 | C9 | 1.2° | 0.1° |
| C11 | C12 | N13 | C8 | 1.3° | 0.2° |
| C12 | C11 | C14 | C10 | 180.0° | 179.9° |
| C12 | C11 | C14 | N15 | 179.3° | 180.0° |
| C12 | C11 | C10 | C9 | 0.4° | 0.0° |
| C12 | C11 | C10 | N16 | 179.7° | 180.0° |
| C12 | C11 | C14 | H8 | 0.7° | 0.1° |
| N13 | C8 | C6 | C5 | 13.7° | 0.5° |
| N13 | C8 | C6 | C9 | 179.7° | 179.9° |
| N13 | C8 | C6 | N7 | 167.1° | 179.9° |
| N13 | C8 | C9 | C10 | 0.7° | 0.4° |
| N13 | C8 | C9 | H1 | 179.3° | 180.0° |
| C8 | N13 | C12 | H7 | 178.8° | 179.9° |
| C11 | C14 | N15 | H8 | 180.0° | 179.9° |
| C11 | C14 | N15 | N16 | 1.4° | 0.0° |
| C14 | C11 | C10 | C9 | 179.6° | 179.9° |
| C14 | C11 | C10 | N16 | 0.4° | 0.0° |
| C14 | C11 | C12 | H7 | 0.9° | 0.1° |
| N15 | C14 | C11 | C10 | 0.6° | 0.1° |
| C14 | N15 | N16 | C10 | 1.7° | 0.0° |
| C14 | N15 | N16 | C17 | 176.8° | 179.9° |
| C11 | C10 | C9 | C8 | 0.3° | 0.3° |
| C11 | C10 | N16 | N15 | 1.2° | 0.0° |
| C11 | C10 | C9 | N16 | 180.0° | 180.0° |
| C11 | C10 | N16 | C17 | 176.0° | 180.0° |
| C11 | C10 | C9 | H1 | 179.7° | 180.0° |
| C10 | C11 | C12 | H7 | 179.2° | 180.0° |
| C10 | C11 | C14 | H8 | 179.4° | 179.9° |
| N4 | C5 | C6 | H6 | 180.0° | 180.0° |
| N4 | C5 | C6 | C8 | 179.8° | 179.7° |
| N4 | C5 | C6 | N7 | 1.0° | 0.4° |
| C5 | N4 | C3 | C2 | 0.8° | 0.1° |
| C5 | N4 | C3 | H5 | 179.2° | 180.0° |
| C6 | C5 | N4 | C3 | 0.8° | 0.1° |
| C5 | C6 | C8 | N7 | 179.2° | 179.4° |
| C5 | C6 | C8 | C9 | 166.0° | 179.4° |
| C5 | C6 | N7 | C2 | 1.3° | 0.6° |
| N4 | C3 | C2 | H5 | 180.0° | 179.9° |
| N4 | C3 | C2 | N7 | 1.0° | 0.4° |
| N4 | C3 | C2 | C1 | 179.2° | 180.0° |
| C3 | N4 | C5 | H6 | 179.2° | 180.0° |
| C6 | C8 | C9 | C10 | 179.0° | 179.7° |
| C8 | C6 | N7 | C2 | 179.6° | 180.0° |
| C6 | C8 | C9 | H1 | 1.0° | 0.1° |
| C8 | C6 | C5 | H6 | 0.2° | 0.3° |
| C9 | C8 | C6 | N7 | 13.2° | 0.0° |
| C8 | C9 | C10 | H1 | 180.0° | 179.7° |
| C8 | C9 | C10 | N16 | 179.7° | 179.7° |
| N15 | N16 | C10 | C9 | 178.8° | 180.0° |
| N15 | N16 | C10 | C17 | 174.8° | 180.0° |
| N15 | N16 | C17 | C18 | 14.7° | 25.0° |
| N15 | N16 | C17 | N22 | 160.4° | 154.7° |
| N16 | N15 | C14 | H8 | 178.6° | 179.9° |
| C6 | N7 | C2 | C3 | 1.3° | 0.6° |
| C6 | N7 | C2 | C1 | 178.9° | 179.7° |
| N7 | C6 | C5 | H6 | 179.0° | 179.7° |
| C9 | C10 | N16 | C17 | 3.9° | 0.0° |
| C10 | N16 | C17 | C18 | 171.2° | 155.0° |
| C10 | N16 | C17 | N22 | 13.7° | 25.3° |
| N16 | C10 | C9 | H1 | 0.3° | 0.1° |
| C3 | C2 | N7 | C1 | 179.8° | 179.7° |
| C3 | C2 | C1 | H2 | 179.8° | 90.0° |
| C3 | C2 | C1 | H3 | 60.2° | 150.0° |
| C3 | C2 | C1 | H4 | 59.8° | 30.0° |
| N16 | C17 | C18 | N22 | 175.1° | 179.7° |
| N16 | C17 | C18 | C19 | 177.9° | 180.0° |
| N16 | C17 | N22 | C21 | 177.6° | 179.7° |
| N16 | C17 | C18 | H9 | 2.1° | 0.1° |
| N7 | C2 | C1 | H2 | 0.0° | 90.3° |
| N7 | C2 | C1 | H3 | 120.0° | 29.7° |
| N7 | C2 | C1 | H4 | 120.0° | 149.7° |
| N7 | C2 | C3 | H5 | 179.0° | 179.7° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H4 | 120.0° | 120.0° |
| C2 | C1 | H3 | H4 | 120.0° | 120.0° |
| C1 | C2 | C3 | H5 | 0.8° | 0.0° |
| C17 | C18 | C19 | H9 | 180.0° | 179.9° |
| C18 | C17 | N22 | C21 | 2.6° | 0.6° |
| C17 | C18 | C19 | C20 | 1.7° | 0.0° |
| C17 | C18 | C19 | H10 | 178.3° | 180.0° |
| N22 | C17 | C18 | C19 | 2.8° | 0.3° |
| C17 | N22 | C21 | C20 | 1.1° | 0.6° |
| C17 | N22 | C21 | C23 | 180.0° | 179.7° |
| N22 | C17 | C18 | H9 | 177.1° | 179.7° |
| C18 | C19 | C20 | H10 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.2° | 0.0° |
| C18 | C19 | C20 | H11 | 179.8° | 180.0° |
| N22 | C21 | C20 | C19 | 0.1° | 0.3° |
| N22 | C21 | C20 | C23 | 178.9° | 179.7° |
| N22 | C21 | C23 | C24 | 27.1° | 145.5° |
| N22 | C21 | C23 | C28 | 93.8° | 94.7° |
| N22 | C21 | C20 | H11 | 179.9° | 179.7° |
| N22 | C21 | C23 | H12 | 146.4° | 25.4° |
| C19 | C20 | C21 | H11 | 180.0° | 180.0° |
| C19 | C20 | C21 | C23 | 178.9° | 180.0° |
| C20 | C19 | C18 | H9 | 178.3° | 180.0° |
| C20 | C21 | C23 | C24 | 151.9° | 34.8° |
| C20 | C21 | C23 | C28 | 87.3° | 85.0° |
| C21 | C20 | C19 | H10 | 179.7° | 180.0° |
| C20 | C21 | C23 | H12 | 32.5° | 154.9° |
| C21 | C23 | C24 | C28 | 121.8° | 119.9° |
| C21 | C23 | C24 | H12 | 119.7° | 120.1° |
| C21 | C23 | C24 | N25 | 177.9° | 179.1° |
| C21 | C23 | C28 | F29 | 57.0° | 57.6° |
| C21 | C23 | C28 | H12 | 119.9° | 120.1° |
| C21 | C23 | C28 | F30 | 63.3° | 62.5° |
| C21 | C23 | C28 | C27 | 177.6° | 177.6° |
| C23 | C21 | C20 | H11 | 1.1° | 0.0° |
| C21 | C23 | C24 | H13 | 57.8° | 60.8° |
| C21 | C23 | C24 | H14 | 62.0° | 59.1° |
| C23 | C24 | N25 | H13 | 120.1° | 120.0° |
| C23 | C24 | N25 | H14 | 120.1° | 120.1° |
| C24 | C23 | C28 | F29 | 64.7° | 62.3° |
| C24 | C23 | C28 | H12 | 118.4° | 120.0° |
| C23 | C24 | N25 | C26 | 63.4° | 61.7° |
| C24 | C23 | C28 | F30 | 174.9° | 177.6° |
| C24 | C23 | C28 | C27 | 55.9° | 57.7° |
| C23 | C24 | H13 | H14 | 119.8° | 120.0° |
| C23 | C24 | N25 | H15 | 56.7° | 62.3° |
| N25 | C24 | C23 | C28 | 60.3° | 59.2° |
| C24 | N25 | C26 | H15 | 120.1° | 124.1° |
| C24 | N25 | C26 | C27 | 61.5° | 61.7° |
| N25 | C24 | C23 | H12 | 58.2° | 60.8° |
| N25 | C24 | H13 | H14 | 119.8° | 119.9° |
| C24 | N25 | C26 | H17 | 178.5° | 178.2° |
| C24 | N25 | C26 | H18 | 58.5° | 58.3° |
| F29 | C28 | C23 | F30 | 120.3° | 120.1° |
| F29 | C28 | C23 | C27 | 120.6° | 120.0° |
| F29 | C28 | F30 | C27 | 122.1° | 120.2° |
| F29 | C28 | C27 | C26 | 63.9° | 62.3° |
| F29 | C28 | C23 | H12 | 176.9° | 177.7° |
| F29 | C28 | C27 | H19 | 56.3° | 177.8° |
| F29 | C28 | C27 | H20 | 175.9° | 57.7° |
| C23 | C28 | F30 | C27 | 118.9° | 119.7° |
| C23 | C28 | C27 | C26 | 55.7° | 57.6° |
| C28 | C23 | C24 | H13 | 179.6° | 179.2° |
| C28 | C23 | C24 | H14 | 59.8° | 60.9° |
| C23 | C28 | C27 | H19 | 175.9° | 62.2° |
| C23 | C28 | C27 | H20 | 64.6° | 177.6° |
| N25 | C26 | C27 | C28 | 57.8° | 59.1° |
| N25 | C26 | C27 | H17 | 120.0° | 120.1° |
| N25 | C26 | C27 | H18 | 120.0° | 119.9° |
| C26 | N25 | C24 | H13 | 176.5° | 178.2° |
| C26 | N25 | C24 | H14 | 56.7° | 58.3° |
| N25 | C26 | H17 | H18 | 120.0° | 119.9° |
| N25 | C26 | C27 | H19 | 178.0° | 60.8° |
| N25 | C26 | C27 | H20 | 62.4° | 179.2° |
| F30 | C28 | C27 | C26 | 173.8° | 177.6° |
| F30 | C28 | C23 | H12 | 56.6° | 57.6° |
| F30 | C28 | C27 | H19 | 66.0° | 57.7° |
| F30 | C28 | C27 | H20 | 53.5° | 62.4° |
| C28 | C27 | C26 | H19 | 120.2° | 119.9° |
| C28 | C27 | C26 | H20 | 120.2° | 120.0° |
| C27 | C28 | C23 | H12 | 62.5° | 62.3° |
| C28 | C27 | C26 | H17 | 177.8° | 179.2° |
| C28 | C27 | C26 | H18 | 62.2° | 60.8° |
| C28 | C27 | H19 | H20 | 119.3° | 120.2° |
| C27 | C26 | N25 | H15 | 58.6° | 62.4° |
| C27 | C26 | H17 | H18 | 120.1° | 120.0° |
| C26 | C27 | H19 | H20 | 119.3° | 120.0° |
| H2 | C1 | H3 | H4 | 120.0° | 120.0° |
| H9 | C18 | C19 | H10 | 1.7° | 0.0° |
| H10 | C19 | C20 | H11 | 0.3° | 0.0° |
| H12 | C23 | C24 | H13 | 61.9° | 59.3° |
| H12 | C23 | C24 | H14 | 178.3° | 179.2° |
| H13 | C24 | N25 | H15 | 63.3° | 57.7° |
| H14 | C24 | N25 | H15 | 176.8° | 177.6° |
| H15 | N25 | C26 | H17 | 61.4° | 57.7° |
| H15 | N25 | C26 | H18 | 178.6° | 177.6° |
| H17 | C26 | C27 | H19 | 62.0° | 59.3° |
| H17 | C26 | C27 | H20 | 57.5° | 60.8° |
| H18 | C26 | C27 | H19 | 58.1° | 179.3° |
| H18 | C26 | C27 | H20 | 177.6° | 59.2° |
