31Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C7 | N3 | sing | 1.46Å | 1.46Å | |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | N4 | sing | 1.32Å | 1.34Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| N4 | C10 | doub | 1.32Å | 1.34Å | Aromatic |
| N3 | C6 | sing | 1.39Å | 1.36Å | |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | N2 | doub | 1.32Å | 1.32Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| C22 | C21 | sing | 1.53Å | 1.51Å | |
| C22 | N6 | sing | 1.47Å | 1.47Å | |
| C21 | O | sing | 1.43Å | 1.43Å | |
| N2 | C1 | sing | 1.33Å | 1.36Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.36Å | 1.36Å | Aromatic |
| O | C20 | sing | 1.43Å | 1.43Å | |
| N5 | C13 | sing | 1.40Å | 1.40Å | |
| N5 | C | sing | 1.38Å | 1.36Å | |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| N6 | C16 | sing | 1.40Å | 1.40Å | |
| N6 | C19 | sing | 1.47Å | 1.47Å | |
| C16 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C | sing | 1.42Å | 1.44Å | Aromatic |
| C1 | C2 | doub | 1.41Å | 1.41Å | Aromatic |
| C | N1 | doub | 1.33Å | 1.34Å | Aromatic |
| C4 | C2 | sing | 1.41Å | 1.42Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.53Å | 1.51Å | |
| C2 | N | sing | 1.34Å | 1.37Å | Aromatic |
| N1 | C3 | sing | 1.32Å | 1.34Å | Aromatic |
| N | C3 | doub | 1.31Å | 1.33Å | Aromatic |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.08Å | 1.08Å | |
| C17 | H20 | sing | 1.08Å | 1.08Å | |
| N5 | H21 | sing | 0.97Å | 1.00Å | |
| C4 | H22 | sing | 1.08Å | 1.08Å | |
| N3 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | N3 | 113.7° | 109.4° |
| C7 | C8 | C9 | 121.3° | 120.4° |
| C7 | C8 | C12 | 121.7° | 120.5° |
| C8 | C7 | H3 | 108.4° | 109.5° |
| C8 | C7 | H4 | 108.4° | 109.5° |
| C7 | N3 | C6 | 122.8° | 120.0° |
| N3 | C7 | H3 | 108.4° | 109.5° |
| N3 | C7 | H4 | 108.4° | 109.5° |
| C7 | N3 | H23 | 106.0° | 120.1° |
| C9 | C8 | C12 | 117.0° | 119.1° |
| C8 | C9 | N4 | 124.1° | 120.8° |
| C8 | C9 | H5 | 117.9° | 119.6° |
| C8 | C12 | C11 | 120.1° | 118.5° |
| C8 | C12 | H8 | 120.0° | 120.8° |
| C9 | N4 | C10 | 117.4° | 121.7° |
| N4 | C9 | H5 | 117.9° | 119.7° |
| C12 | C11 | C10 | 118.4° | 119.1° |
| C12 | C11 | H7 | 120.8° | 120.4° |
| C11 | C12 | H8 | 120.0° | 120.7° |
| N4 | C10 | C11 | 123.0° | 120.8° |
| N4 | C10 | H6 | 118.5° | 119.5° |
| N3 | C6 | N2 | 116.1° | 119.3° |
| N3 | C6 | C5 | 120.5° | 119.3° |
| C6 | N3 | H23 | 106.1° | 120.0° |
| C11 | C10 | H6 | 118.5° | 119.7° |
| C10 | C11 | H7 | 120.8° | 120.5° |
| N2 | C6 | C5 | 123.5° | 121.5° |
| C6 | N2 | C1 | 119.0° | 121.1° |
| C6 | C5 | C4 | 118.0° | 119.9° |
| C6 | C5 | H2 | 121.0° | 120.0° |
| C21 | C22 | N6 | 109.3° | 109.3° |
| C22 | C21 | O | 111.4° | 109.2° |
| C22 | C21 | H13 | 109.0° | 109.5° |
| C22 | C21 | H14 | 109.0° | 109.5° |
| C21 | C22 | H15 | 109.5° | 109.5° |
| C21 | C22 | H16 | 109.5° | 109.6° |
| C22 | N6 | C16 | 121.6° | 111.0° |
| C22 | N6 | C19 | 114.3° | 110.7° |
| N6 | C22 | H15 | 109.5° | 109.5° |
| N6 | C22 | H16 | 109.5° | 109.5° |
| C21 | O | C20 | 110.9° | 113.7° |
| O | C21 | H13 | 109.0° | 109.5° |
| O | C21 | H14 | 109.0° | 109.5° |
| N2 | C1 | C | 121.7° | 121.8° |
| N2 | C1 | C2 | 121.4° | 120.3° |
| C17 | C18 | C13 | 120.5° | 120.0° |
| C18 | C17 | C16 | 120.6° | 120.0° |
| C17 | C18 | H10 | 119.7° | 120.0° |
| C18 | C17 | H20 | 119.7° | 120.0° |
| C18 | C13 | N5 | 116.3° | 120.0° |
| C18 | C13 | C14 | 119.2° | 120.0° |
| C13 | C18 | H10 | 119.8° | 120.0° |
| C17 | C16 | N6 | 120.5° | 120.0° |
| C17 | C16 | C15 | 118.6° | 120.0° |
| C16 | C17 | H20 | 119.7° | 120.0° |
| C5 | C4 | C2 | 120.0° | 118.3° |
| C4 | C5 | H2 | 121.0° | 120.1° |
| C5 | C4 | H22 | 120.0° | 120.9° |
| O | C20 | C19 | 111.8° | 109.3° |
| O | C20 | H11 | 108.9° | 109.5° |
| O | C20 | H12 | 108.9° | 109.5° |
| C13 | N5 | C | 134.0° | 120.0° |
| N5 | C13 | C14 | 124.3° | 120.0° |
| C13 | N5 | H21 | 113.0° | 120.0° |
| N5 | C | C1 | 119.0° | 120.9° |
| N5 | C | N1 | 120.2° | 120.9° |
| C | N5 | H21 | 113.0° | 120.0° |
| C13 | C14 | C15 | 120.4° | 120.0° |
| C13 | C14 | H19 | 119.8° | 120.0° |
| C16 | N6 | C19 | 123.0° | 111.0° |
| N6 | C16 | C15 | 120.9° | 120.0° |
| N6 | C19 | C20 | 109.2° | 109.2° |
| N6 | C19 | H17 | 109.5° | 109.5° |
| N6 | C19 | H18 | 109.5° | 109.5° |
| C16 | C15 | C14 | 120.6° | 120.0° |
| C16 | C15 | H9 | 119.7° | 120.0° |
| C | C1 | C2 | 116.9° | 117.9° |
| C1 | C | N1 | 120.4° | 118.3° |
| C1 | C2 | C4 | 118.2° | 119.0° |
| C1 | C2 | N | 121.9° | 119.0° |
| C | N1 | C3 | 116.9° | 121.5° |
| C4 | C2 | N | 119.9° | 122.0° |
| C2 | C4 | H22 | 120.0° | 120.8° |
| C14 | C15 | H9 | 119.7° | 120.1° |
| C15 | C14 | H19 | 119.8° | 120.0° |
| C19 | C20 | H11 | 108.9° | 109.5° |
| C19 | C20 | H12 | 108.9° | 109.5° |
| C20 | C19 | H17 | 109.5° | 109.5° |
| C20 | C19 | H18 | 109.5° | 109.5° |
| C2 | N | C3 | 115.1° | 120.5° |
| N1 | C3 | N | 128.7° | 122.9° |
| N1 | C3 | H1 | 115.7° | 118.5° |
| N | C3 | H1 | 115.7° | 118.6° |
| H3 | C7 | H4 | 109.5° | 109.5° |
| H11 | C20 | H12 | 109.4° | 109.5° |
| H13 | C21 | H14 | 109.5° | 109.5° |
| H15 | C22 | H16 | 109.5° | 109.5° |
| H17 | C19 | H18 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | N3 | H3 | 120.6° | 120.0° |
| C8 | C7 | N3 | H4 | 120.6° | 120.0° |
| C7 | C8 | C9 | C12 | 178.5° | 180.0° |
| C7 | C8 | C9 | N4 | 178.3° | 179.9° |
| C7 | C8 | C12 | C11 | 178.3° | 180.0° |
| C8 | C7 | N3 | C6 | 69.4° | 180.0° |
| C8 | C7 | H3 | H4 | 118.1° | 120.0° |
| C7 | C8 | C9 | H5 | 1.7° | 0.0° |
| C7 | C8 | C12 | H8 | 1.7° | 0.0° |
| C8 | C7 | N3 | H23 | 168.8° | 0.0° |
| N3 | C7 | C8 | C9 | 57.1° | 90.0° |
| N3 | C7 | C8 | C12 | 121.4° | 90.0° |
| C7 | N3 | C6 | H23 | 121.8° | 179.9° |
| C7 | N3 | C6 | N2 | 0.9° | 180.0° |
| C7 | N3 | C6 | C5 | 178.8° | 0.0° |
| N3 | C7 | H3 | H4 | 118.1° | 120.0° |
| C8 | C9 | N4 | H5 | 180.0° | 179.9° |
| C9 | C8 | C12 | C11 | 0.2° | 0.0° |
| C8 | C9 | N4 | C10 | 0.1° | 0.1° |
| C9 | C8 | C7 | H3 | 177.7° | 30.0° |
| C9 | C8 | C7 | H4 | 63.6° | 150.0° |
| C9 | C8 | C12 | H8 | 179.8° | 180.0° |
| C12 | C8 | C9 | N4 | 0.3° | 0.0° |
| C8 | C12 | C11 | H8 | 180.0° | 180.0° |
| C8 | C12 | C11 | C10 | 0.1° | 0.0° |
| C12 | C8 | C7 | H3 | 0.8° | 149.9° |
| C12 | C8 | C7 | H4 | 118.0° | 30.0° |
| C12 | C8 | C9 | H5 | 179.7° | 180.0° |
| C8 | C12 | C11 | H7 | 179.9° | 179.9° |
| C9 | N4 | C10 | C11 | 0.0° | 0.0° |
| C9 | N4 | C10 | H6 | 180.0° | 180.0° |
| C12 | C11 | C10 | N4 | 0.1° | 0.0° |
| C12 | C11 | C10 | H7 | 180.0° | 179.9° |
| C12 | C11 | C10 | H6 | 179.9° | 180.0° |
| N4 | C10 | C11 | H6 | 180.0° | 180.0° |
| C10 | N4 | C9 | H5 | 179.9° | 180.0° |
| N4 | C10 | C11 | H7 | 179.9° | 179.9° |
| N3 | C6 | N2 | C5 | 179.7° | 179.9° |
| N3 | C6 | N2 | C1 | 179.4° | 180.0° |
| N3 | C6 | C5 | C4 | 179.1° | 179.7° |
| N3 | C6 | C5 | H2 | 0.9° | 0.3° |
| C6 | N3 | C7 | H3 | 51.3° | 60.0° |
| C6 | N3 | C7 | H4 | 170.0° | 60.0° |
| C10 | C11 | C12 | H8 | 179.9° | 180.0° |
| N2 | C6 | C5 | C4 | 0.5° | 0.3° |
| C6 | N2 | C1 | C | 179.2° | 179.9° |
| C6 | N2 | C1 | C2 | 0.4° | 0.0° |
| N2 | C6 | C5 | H2 | 179.5° | 179.8° |
| N2 | C6 | N3 | H23 | 121.0° | 0.1° |
| C5 | C6 | N2 | C1 | 0.3° | 0.0° |
| C6 | C5 | C4 | H2 | 180.0° | 179.5° |
| C6 | C5 | C4 | C2 | 0.9° | 0.6° |
| C6 | C5 | C4 | H22 | 179.1° | 180.0° |
| C5 | C6 | N3 | H23 | 59.4° | 180.0° |
| C21 | C22 | N6 | H15 | 120.0° | 119.9° |
| C21 | C22 | N6 | H16 | 120.0° | 120.0° |
| C22 | C21 | O | H13 | 120.3° | 119.9° |
| C22 | C21 | O | H14 | 120.3° | 119.9° |
| C22 | C21 | O | C20 | 59.6° | 58.7° |
| C21 | C22 | N6 | C16 | 139.0° | 177.6° |
| C21 | C22 | N6 | C19 | 52.6° | 58.7° |
| C22 | C21 | H13 | H14 | 119.1° | 120.1° |
| C21 | C22 | H15 | H16 | 120.1° | 120.1° |
| N6 | C22 | C21 | O | 55.1° | 56.9° |
| C22 | N6 | C16 | C17 | 49.7° | 123.6° |
| C22 | N6 | C16 | C19 | 167.4° | 123.6° |
| C22 | N6 | C16 | C15 | 126.9° | 56.4° |
| C22 | N6 | C19 | C20 | 52.1° | 58.6° |
| N6 | C22 | C21 | H13 | 65.2° | 63.1° |
| N6 | C22 | C21 | H14 | 175.4° | 176.8° |
| N6 | C22 | H15 | H16 | 120.1° | 120.1° |
| C22 | N6 | C19 | H17 | 67.8° | 61.2° |
| C22 | N6 | C19 | H18 | 172.1° | 178.6° |
| C21 | O | C20 | C19 | 59.3° | 58.7° |
| C21 | O | C20 | H11 | 61.1° | 61.3° |
| C21 | O | C20 | H12 | 179.6° | 178.6° |
| O | C21 | H13 | H14 | 119.1° | 120.1° |
| O | C21 | C22 | H15 | 64.9° | 176.8° |
| O | C21 | C22 | H16 | 175.1° | 63.1° |
| N2 | C1 | C | N5 | 8.8° | 0.1° |
| N2 | C1 | C | C2 | 179.7° | 180.0° |
| N2 | C1 | C | N1 | 178.1° | 180.0° |
| N2 | C1 | C2 | C4 | 0.8° | 0.3° |
| N2 | C1 | C2 | N | 178.5° | 179.9° |
| C17 | C18 | C13 | H10 | 180.0° | 179.9° |
| C18 | C17 | C16 | H20 | 180.0° | 179.9° |
| C17 | C18 | C13 | N5 | 175.3° | 179.7° |
| C17 | C18 | C13 | C14 | 0.4° | 0.1° |
| C18 | C17 | C16 | N6 | 174.7° | 180.0° |
| C18 | C17 | C16 | C15 | 2.0° | 0.0° |
| C13 | C18 | C17 | C16 | 1.2° | 0.0° |
| C18 | C13 | N5 | C14 | 174.6° | 179.6° |
| C18 | C13 | N5 | C | 163.3° | 33.1° |
| C18 | C13 | C14 | C15 | 1.1° | 0.1° |
| C18 | C13 | C14 | H19 | 178.9° | 180.0° |
| C13 | C18 | C17 | H20 | 178.8° | 179.9° |
| C18 | C13 | N5 | H21 | 16.7° | 147.0° |
| C17 | C16 | N6 | C15 | 176.6° | 179.9° |
| C17 | C16 | N6 | C19 | 142.9° | 0.1° |
| C17 | C16 | C15 | C14 | 1.3° | 0.0° |
| C17 | C16 | C15 | H9 | 178.7° | 180.0° |
| C16 | C17 | C18 | H10 | 178.9° | 180.0° |
| C5 | C4 | C2 | C1 | 1.0° | 0.5° |
| C5 | C4 | C2 | H22 | 180.0° | 179.5° |
| C5 | C4 | C2 | N | 178.3° | 179.8° |
| O | C20 | C19 | N6 | 54.3° | 56.9° |
| O | C20 | C19 | H11 | 120.4° | 119.9° |
| O | C20 | C19 | H12 | 120.4° | 120.0° |
| O | C20 | H11 | H12 | 118.9° | 120.1° |
| C20 | O | C21 | H13 | 60.8° | 61.3° |
| C20 | O | C21 | H14 | 179.8° | 178.6° |
| O | C20 | C19 | H17 | 65.7° | 63.0° |
| O | C20 | C19 | H18 | 174.3° | 176.8° |
| C13 | N5 | C | H21 | 180.0° | 179.9° |
| C13 | N5 | C | C1 | 171.2° | 174.5° |
| C13 | N5 | C | N1 | 15.7° | 5.5° |
| N5 | C13 | C14 | C15 | 175.5° | 179.7° |
| N5 | C13 | C18 | H10 | 4.7° | 0.4° |
| N5 | C13 | C14 | H19 | 4.5° | 0.4° |
| C | N5 | C13 | C14 | 11.3° | 147.3° |
| N5 | C | C1 | N1 | 173.1° | 180.0° |
| N5 | C | C1 | C2 | 170.9° | 180.0° |
| N5 | C | N1 | C3 | 172.1° | 180.0° |
| C13 | C14 | C15 | C16 | 0.2° | 0.1° |
| C13 | C14 | C15 | H19 | 180.0° | 179.9° |
| C13 | C14 | C15 | H9 | 179.8° | 179.9° |
| C14 | C13 | C18 | H10 | 179.6° | 180.0° |
| C14 | C13 | N5 | H21 | 168.8° | 32.7° |
| N6 | C16 | C15 | C14 | 175.3° | 179.9° |
| C16 | N6 | C19 | C20 | 139.6° | 177.6° |
| N6 | C16 | C15 | H9 | 4.7° | 0.1° |
| C16 | N6 | C22 | H15 | 101.1° | 57.7° |
| C16 | N6 | C22 | H16 | 19.0° | 62.4° |
| C16 | N6 | C19 | H17 | 100.4° | 62.5° |
| C16 | N6 | C19 | H18 | 19.6° | 57.7° |
| N6 | C16 | C17 | H20 | 5.3° | 0.1° |
| C19 | N6 | C16 | C15 | 40.4° | 180.0° |
| N6 | C19 | C20 | H17 | 120.0° | 119.9° |
| N6 | C19 | C20 | H18 | 120.0° | 119.9° |
| N6 | C19 | C20 | H11 | 66.1° | 63.1° |
| N6 | C19 | C20 | H12 | 174.6° | 176.8° |
| C19 | N6 | C22 | H15 | 67.3° | 178.6° |
| C19 | N6 | C22 | H16 | 172.6° | 61.3° |
| N6 | C19 | H17 | H18 | 120.1° | 120.2° |
| C16 | C15 | C14 | H9 | 180.0° | 180.0° |
| C16 | C15 | C14 | H19 | 179.8° | 180.0° |
| C15 | C16 | C17 | H20 | 178.0° | 180.0° |
| C | C1 | C2 | C4 | 178.9° | 179.7° |
| C | C1 | C2 | N | 1.8° | 0.0° |
| C1 | C | N1 | C3 | 0.9° | 0.0° |
| C1 | C | N5 | H21 | 8.8° | 5.6° |
| C2 | C1 | C | N1 | 2.2° | 0.0° |
| C1 | C2 | C4 | N | 179.3° | 179.7° |
| C1 | C2 | N | C3 | 0.2° | 0.0° |
| C1 | C2 | C4 | H22 | 179.0° | 180.0° |
| C | N1 | C3 | N | 1.0° | 0.0° |
| C | N1 | C3 | H1 | 179.0° | 180.0° |
| N1 | C | N5 | H21 | 164.3° | 174.4° |
| C4 | C2 | N | C3 | 179.5° | 179.7° |
| C2 | C4 | C5 | H2 | 179.1° | 180.0° |
| C19 | C20 | H11 | H12 | 118.9° | 120.1° |
| C20 | C19 | H17 | H18 | 120.1° | 120.1° |
| C2 | N | C3 | N1 | 1.4° | 0.0° |
| C2 | N | C3 | H1 | 178.6° | 179.9° |
| N | C2 | C4 | H22 | 1.7° | 0.3° |
| N1 | C3 | N | H1 | 180.0° | 180.0° |
| H2 | C5 | C4 | H22 | 0.9° | 0.5° |
| H3 | C7 | N3 | H23 | 70.6° | 120.0° |
| H4 | C7 | N3 | H23 | 48.2° | 120.0° |
| H6 | C10 | C11 | H7 | 0.0° | 0.1° |
| H7 | C11 | C12 | H8 | 0.1° | 0.1° |
| H9 | C15 | C14 | H19 | 0.2° | 0.1° |
| H10 | C18 | C17 | H20 | 1.2° | 0.0° |
| H11 | C20 | C19 | H17 | 174.0° | 177.0° |
| H11 | C20 | C19 | H18 | 53.9° | 56.8° |
| H12 | C20 | C19 | H17 | 54.7° | 56.9° |
| H12 | C20 | C19 | H18 | 65.4° | 63.3° |
| H13 | C21 | C22 | H15 | 174.8° | 56.8° |
| H13 | C21 | C22 | H16 | 54.7° | 176.9° |
| H14 | C21 | C22 | H15 | 55.4° | 63.3° |
| H14 | C21 | C22 | H16 | 64.6° | 56.8° |
