5Y2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C7 | doub | 1.21Å | 1.22Å | |
| N5 | C15 | trip | 1.14Å | 1.15Å | |
| C15 | C13 | sing | 1.43Å | 1.43Å | |
| C7 | C8 | sing | 1.51Å | 1.50Å | |
| C7 | N | sing | 1.35Å | 1.35Å | |
| N | C6 | sing | 1.40Å | 1.41Å | |
| C13 | C14 | sing | 1.41Å | 1.40Å | Aromatic |
| C13 | C12 | doub | 1.41Å | 1.41Å | Aromatic |
| C14 | N4 | doub | 1.31Å | 1.36Å | Aromatic |
| C12 | N3 | sing | 1.33Å | 1.34Å | Aromatic |
| C12 | N2 | sing | 1.37Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.41Å | Aromatic |
| N4 | N2 | sing | 1.40Å | 1.39Å | Aromatic |
| C | C1 | sing | 1.51Å | 1.51Å | |
| N3 | C9 | doub | 1.33Å | 1.34Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| N2 | C11 | sing | 1.37Å | 1.42Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | N1 | sing | 1.38Å | 1.39Å | |
| C9 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | N1 | sing | 1.40Å | 1.40Å | |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.37Å | 1.39Å | Aromatic |
| C11 | N6 | sing | 1.38Å | 1.38Å | |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| N6 | C16 | sing | 1.46Å | 1.47Å | |
| C16 | C18 | sing | 1.53Å | 1.48Å | |
| C16 | C17 | sing | 1.53Å | 1.48Å | |
| C18 | C17 | sing | 1.53Å | 1.48Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| N6 | H3 | sing | 0.97Å | 1.00Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| C5 | H15 | sing | 1.08Å | 1.08Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| N | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C7 | C8 | 121.8° | 120.0° |
| O | C7 | N | 122.4° | 120.0° |
| N5 | C15 | C13 | 178.8° | 179.9° |
| C15 | C13 | C14 | 128.0° | 126.5° |
| C15 | C13 | C12 | 127.3° | 126.6° |
| C8 | C7 | N | 115.5° | 120.0° |
| C7 | C8 | H4 | 109.5° | 109.5° |
| C7 | C8 | H5 | 109.5° | 109.5° |
| C7 | C8 | H6 | 109.5° | 109.5° |
| C7 | N | C6 | 131.9° | 120.0° |
| C7 | N | H19 | 114.1° | 120.0° |
| N | C6 | C5 | 120.9° | 120.1° |
| N | C6 | C1 | 117.0° | 120.0° |
| C6 | N | H19 | 114.0° | 120.0° |
| C14 | C13 | C12 | 104.7° | 106.9° |
| C13 | C14 | N4 | 113.0° | 108.7° |
| C13 | C14 | H8 | 123.5° | 125.7° |
| C13 | C12 | N3 | 129.4° | 132.4° |
| C13 | C12 | N2 | 106.9° | 106.7° |
| C14 | N4 | N2 | 104.0° | 109.6° |
| N4 | C14 | H8 | 123.5° | 125.6° |
| N3 | C12 | N2 | 123.5° | 120.9° |
| C12 | N3 | C9 | 116.9° | 121.0° |
| C12 | N2 | N4 | 111.1° | 108.1° |
| C12 | N2 | C11 | 120.0° | 119.8° |
| C5 | C6 | C1 | 120.6° | 119.9° |
| C6 | C5 | C4 | 120.2° | 119.9° |
| C6 | C5 | H15 | 119.9° | 120.1° |
| C6 | C1 | C | 121.7° | 119.9° |
| C6 | C1 | C2 | 117.5° | 120.1° |
| N4 | N2 | C11 | 128.3° | 132.1° |
| C | C1 | C2 | 120.6° | 120.0° |
| C1 | C | H16 | 109.5° | 109.4° |
| C1 | C | H17 | 109.5° | 109.5° |
| C1 | C | H18 | 109.5° | 109.5° |
| N3 | C9 | N1 | 121.3° | 120.0° |
| N3 | C9 | C10 | 122.9° | 120.0° |
| C5 | C4 | N1 | 121.6° | 120.1° |
| C5 | C4 | C3 | 119.6° | 119.9° |
| C4 | C5 | H15 | 119.9° | 120.1° |
| N2 | C11 | C10 | 114.8° | 119.1° |
| N2 | C11 | N6 | 121.6° | 120.4° |
| C1 | C2 | C3 | 121.7° | 120.2° |
| C1 | C2 | H1 | 119.2° | 119.9° |
| N1 | C9 | C10 | 115.8° | 120.0° |
| C9 | N1 | C4 | 132.7° | 120.0° |
| C9 | N1 | H14 | 113.7° | 120.0° |
| C9 | C10 | C11 | 121.6° | 119.3° |
| C9 | C10 | H7 | 119.2° | 120.3° |
| N1 | C4 | C3 | 118.8° | 120.0° |
| C4 | N1 | H14 | 113.7° | 119.9° |
| C4 | C3 | C2 | 120.1° | 120.0° |
| C4 | C3 | H2 | 120.0° | 120.0° |
| C10 | C11 | N6 | 123.6° | 120.5° |
| C11 | C10 | H7 | 119.2° | 120.4° |
| C11 | N6 | C16 | 123.0° | 120.0° |
| C11 | N6 | H3 | 106.0° | 120.0° |
| C3 | C2 | H1 | 119.1° | 119.9° |
| C2 | C3 | H2 | 120.0° | 120.0° |
| N6 | C16 | C18 | 118.7° | 117.5° |
| N6 | C16 | C17 | 118.7° | 117.5° |
| C16 | N6 | H3 | 106.0° | 120.0° |
| N6 | C16 | H9 | 116.0° | 115.6° |
| C18 | C16 | C17 | 60.4° | 60.0° |
| C16 | C18 | C17 | 59.9° | 60.0° |
| C18 | C16 | H9 | 115.8° | 117.5° |
| C16 | C18 | H10 | 120.0° | 117.5° |
| C16 | C18 | H11 | 120.0° | 117.5° |
| C16 | C17 | C18 | 59.8° | 60.0° |
| C17 | C16 | H9 | 115.8° | 117.5° |
| C16 | C17 | H12 | 120.0° | 117.5° |
| C16 | C17 | H13 | 120.1° | 117.5° |
| C17 | C18 | H10 | 120.0° | 117.5° |
| C17 | C18 | H11 | 120.0° | 117.5° |
| C18 | C17 | H12 | 120.0° | 117.5° |
| C18 | C17 | H13 | 120.0° | 117.5° |
| H4 | C8 | H5 | 109.4° | 109.4° |
| H4 | C8 | H6 | 109.4° | 109.5° |
| H5 | C8 | H6 | 109.5° | 109.5° |
| H10 | C18 | H11 | 109.5° | 115.6° |
| H12 | C17 | H13 | 109.5° | 115.6° |
| H16 | C | H17 | 109.5° | 109.4° |
| H16 | C | H18 | 109.5° | 109.4° |
| H17 | C | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C7 | C8 | N | 173.4° | 180.0° |
| O | C7 | N | C6 | 145.6° | 5.0° |
| O | C7 | C8 | H4 | 0.0° | 180.0° |
| O | C7 | C8 | H5 | 120.0° | 60.0° |
| O | C7 | C8 | H6 | 120.0° | 60.0° |
| O | C7 | N | H19 | 34.4° | 175.1° |
| N5 | C15 | C13 | C14 | 33.5° | 108.0° |
| N5 | C15 | C13 | C12 | 145.9° | 72.5° |
| C15 | C13 | C14 | C12 | 179.5° | 179.6° |
| C15 | C13 | C14 | N4 | 179.6° | 180.0° |
| C15 | C13 | C12 | N3 | 2.0° | 0.4° |
| C15 | C13 | C12 | N2 | 176.6° | 179.9° |
| C15 | C13 | C14 | H8 | 0.4° | 0.3° |
| C8 | C7 | N | C6 | 41.1° | 175.1° |
| C7 | C8 | H4 | H5 | 120.0° | 120.0° |
| C7 | C8 | H4 | H6 | 120.0° | 120.0° |
| C7 | C8 | H5 | H6 | 120.0° | 120.0° |
| C8 | C7 | N | H19 | 138.9° | 4.9° |
| C7 | N | C6 | H19 | 180.0° | 179.9° |
| C7 | N | C6 | C5 | 15.2° | 28.1° |
| C7 | N | C6 | C1 | 151.1° | 151.9° |
| N | C7 | C8 | H4 | 173.4° | 0.0° |
| N | C7 | C8 | H5 | 66.6° | 120.0° |
| N | C7 | C8 | H6 | 53.4° | 119.9° |
| N | C6 | C5 | C1 | 165.8° | 180.0° |
| N | C6 | C1 | C | 11.8° | 0.3° |
| N | C6 | C5 | C4 | 170.3° | 180.0° |
| N | C6 | C1 | C2 | 173.8° | 180.0° |
| N | C6 | C5 | H15 | 9.7° | 0.1° |
| C13 | C14 | N4 | H8 | 180.0° | 179.7° |
| C14 | C13 | C12 | N3 | 178.5° | 180.0° |
| C14 | C13 | C12 | N2 | 3.9° | 0.5° |
| C13 | C14 | N4 | N2 | 3.7° | 0.1° |
| C12 | C13 | C14 | N4 | 0.1° | 0.4° |
| C13 | C12 | N3 | N2 | 173.8° | 179.4° |
| C13 | C12 | N2 | N4 | 6.5° | 0.4° |
| C13 | C12 | N3 | C9 | 179.0° | 180.0° |
| C13 | C12 | N2 | C11 | 177.9° | 179.8° |
| C12 | C13 | C14 | H8 | 179.9° | 180.0° |
| C14 | N4 | N2 | C12 | 6.2° | 0.2° |
| C14 | N4 | N2 | C11 | 176.8° | 179.9° |
| N3 | C12 | N2 | N4 | 178.5° | 180.0° |
| N3 | C12 | N2 | C11 | 7.1° | 0.3° |
| C12 | N3 | C9 | N1 | 179.0° | 179.7° |
| C12 | N3 | C9 | C10 | 1.8° | 0.5° |
| C12 | N2 | N4 | C11 | 170.6° | 179.7° |
| N2 | C12 | N3 | C9 | 5.2° | 0.6° |
| C12 | N2 | C11 | C10 | 5.1° | 0.0° |
| C12 | N2 | C11 | N6 | 173.4° | 180.0° |
| C5 | C6 | C1 | C | 178.1° | 179.7° |
| C6 | C5 | C4 | H15 | 180.0° | 179.9° |
| C5 | C6 | C1 | C2 | 7.5° | 0.1° |
| C6 | C5 | C4 | N1 | 179.8° | 180.0° |
| C6 | C5 | C4 | C3 | 0.5° | 0.0° |
| C5 | C6 | N | H19 | 164.8° | 151.8° |
| C6 | C1 | C | C2 | 174.2° | 179.7° |
| C1 | C6 | C5 | C4 | 4.5° | 0.1° |
| C6 | C1 | C2 | C3 | 5.7° | 0.0° |
| C6 | C1 | C2 | H1 | 174.3° | 180.0° |
| C1 | C6 | C5 | H15 | 175.5° | 180.0° |
| C6 | C1 | C | H16 | 92.9° | 90.3° |
| C6 | C1 | C | H17 | 147.1° | 29.7° |
| C6 | C1 | C | H18 | 27.1° | 149.8° |
| C1 | C6 | N | H19 | 28.9° | 28.2° |
| N4 | N2 | C11 | C10 | 174.9° | 179.7° |
| N4 | N2 | C11 | N6 | 3.6° | 0.3° |
| N2 | N4 | C14 | H8 | 176.4° | 179.8° |
| C | C1 | C2 | C3 | 179.8° | 179.7° |
| C | C1 | C2 | H1 | 0.2° | 0.4° |
| C1 | C | H16 | H17 | 120.0° | 120.0° |
| C1 | C | H16 | H18 | 120.0° | 120.0° |
| C1 | C | H17 | H18 | 120.0° | 120.1° |
| N3 | C9 | N1 | C10 | 177.4° | 179.8° |
| N3 | C9 | N1 | C4 | 5.6° | 5.4° |
| N3 | C9 | C10 | C11 | 0.4° | 0.2° |
| N3 | C9 | C10 | H7 | 179.6° | 179.7° |
| N3 | C9 | N1 | H14 | 174.4° | 174.5° |
| C5 | C4 | N1 | C9 | 0.3° | 144.1° |
| C5 | C4 | N1 | C3 | 179.3° | 180.0° |
| C5 | C4 | C3 | C2 | 2.4° | 0.0° |
| C5 | C4 | C3 | H2 | 177.7° | 179.9° |
| C5 | C4 | N1 | H14 | 179.7° | 35.8° |
| N2 | C11 | C10 | C9 | 2.0° | 0.1° |
| N2 | C11 | C10 | N6 | 178.5° | 180.0° |
| N2 | C11 | N6 | C16 | 177.5° | 174.5° |
| N2 | C11 | N6 | H3 | 60.6° | 5.5° |
| N2 | C11 | C10 | H7 | 178.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.9° | 0.0° |
| C1 | C2 | C3 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | H2 | 179.1° | 179.9° |
| C2 | C1 | C | H16 | 92.8° | 90.1° |
| C2 | C1 | C | H17 | 27.2° | 150.0° |
| C2 | C1 | C | H18 | 147.1° | 29.9° |
| C9 | N1 | C4 | H14 | 180.0° | 179.9° |
| C9 | N1 | C4 | C3 | 179.0° | 35.9° |
| N1 | C9 | C10 | C11 | 177.7° | 180.0° |
| N1 | C9 | C10 | H7 | 2.3° | 0.1° |
| C10 | C9 | N1 | C4 | 177.0° | 174.8° |
| C9 | C10 | C11 | H7 | 180.0° | 179.9° |
| C9 | C10 | C11 | N6 | 176.5° | 180.0° |
| C10 | C9 | N1 | H14 | 3.0° | 5.2° |
| N1 | C4 | C3 | C2 | 178.3° | 180.0° |
| N1 | C4 | C3 | H2 | 1.6° | 0.1° |
| N1 | C4 | C5 | H15 | 0.2° | 0.0° |
| C4 | C3 | C2 | H2 | 180.0° | 179.9° |
| C4 | C3 | C2 | H1 | 179.2° | 179.9° |
| C3 | C4 | N1 | H14 | 1.0° | 144.2° |
| C3 | C4 | C5 | H15 | 179.5° | 180.0° |
| C10 | C11 | N6 | C16 | 0.9° | 5.5° |
| C10 | C11 | N6 | H3 | 121.0° | 174.4° |
| C11 | N6 | C16 | H3 | 121.9° | 180.0° |
| C11 | N6 | C16 | C18 | 97.2° | 154.0° |
| C11 | N6 | C16 | C17 | 167.1° | 137.4° |
| N6 | C11 | C10 | H7 | 3.5° | 0.0° |
| C11 | N6 | C16 | H9 | 47.9° | 8.3° |
| N6 | C16 | C18 | C17 | 108.5° | 107.5° |
| N6 | C16 | C18 | H9 | 145.1° | 145.0° |
| N6 | C16 | C17 | H9 | 145.1° | 145.0° |
| N6 | C16 | C18 | H10 | 142.0° | 145.0° |
| N6 | C16 | C18 | H11 | 0.9° | 0.0° |
| N6 | C16 | C17 | H12 | 0.8° | 0.0° |
| N6 | C16 | C17 | H13 | 142.0° | 145.0° |
| C18 | C16 | C17 | H9 | 106.4° | 107.5° |
| C16 | C18 | C17 | H10 | 109.4° | 107.5° |
| C16 | C18 | C17 | H11 | 109.4° | 107.4° |
| C18 | C16 | N6 | H3 | 24.7° | 26.0° |
| C16 | C18 | H10 | H11 | 144.8° | 145.6° |
| C18 | C16 | C17 | H12 | 109.4° | 107.5° |
| C18 | C16 | C17 | H13 | 109.4° | 107.5° |
| C17 | C16 | N6 | H3 | 45.3° | 42.6° |
| C16 | C17 | H12 | H13 | 144.9° | 145.7° |
| C17 | C18 | H10 | H11 | 144.8° | 145.8° |
| C18 | C17 | H12 | H13 | 144.8° | 145.6° |
| H1 | C2 | C3 | H2 | 0.9° | 0.0° |
| H3 | N6 | C16 | H9 | 169.7° | 171.7° |
| H4 | C8 | H5 | H6 | 120.0° | 120.0° |
| H9 | C16 | C18 | H10 | 3.1° | 0.0° |
| H9 | C16 | C18 | H11 | 144.2° | 145.0° |
| H9 | C16 | C17 | H12 | 144.2° | 145.1° |
| H9 | C16 | C17 | H13 | 3.0° | 0.0° |
| H10 | C18 | C17 | H12 | 141.2° | 145.1° |
| H10 | C18 | C17 | H13 | 0.0° | 0.1° |
| H11 | C18 | C17 | H12 | 0.0° | 0.1° |
| H11 | C18 | C17 | H13 | 141.2° | 145.1° |
| H16 | C | H17 | H18 | 120.0° | 120.0° |
