5Y3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C20 | sing | 1.53Å | 1.48Å | |
| C19 | C18 | sing | 1.53Å | 1.47Å | |
| C20 | C18 | sing | 1.53Å | 1.47Å | |
| C18 | N8 | sing | 1.47Å | 1.46Å | |
| N8 | C13 | sing | 1.38Å | 1.40Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.37Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| N3 | C4 | sing | 1.40Å | 1.41Å | |
| N3 | C11 | sing | 1.38Å | 1.38Å | |
| C6 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | N4 | sing | 1.37Å | 1.40Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | N5 | doub | 1.32Å | 1.34Å | Aromatic |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C9 | N1 | sing | 1.47Å | 1.53Å | |
| C10 | N2 | sing | 1.47Å | 1.48Å | |
| C7 | N1 | sing | 1.40Å | 1.48Å | |
| C7 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| N4 | C14 | sing | 1.37Å | 1.39Å | Aromatic |
| N4 | N6 | sing | 1.40Å | 1.38Å | Aromatic |
| N1 | C8 | sing | 1.47Å | 1.45Å | |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| N5 | C14 | sing | 1.33Å | 1.34Å | Aromatic |
| C2 | N | sing | 1.40Å | 1.43Å | |
| C14 | C15 | doub | 1.41Å | 1.39Å | Aromatic |
| N6 | C16 | doub | 1.31Å | 1.36Å | Aromatic |
| N | C1 | sing | 1.35Å | 1.36Å | |
| C16 | C15 | sing | 1.41Å | 1.40Å | Aromatic |
| C15 | C17 | sing | 1.43Å | 1.42Å | |
| C | C1 | sing | 1.51Å | 1.50Å | |
| C1 | O | doub | 1.21Å | 1.22Å | |
| C17 | N7 | trip | 1.14Å | 1.14Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| N8 | H15 | sing | 0.97Å | 1.00Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| N3 | H17 | sing | 0.97Å | 1.00Å | |
| C5 | H18 | sing | 1.08Å | 1.08Å | |
| C6 | H19 | sing | 1.08Å | 1.08Å | |
| N2 | H20 | sing | 1.01Å | 1.00Å | |
| N2 | H21 | sing | 1.01Å | 1.00Å | |
| N | H23 | sing | 0.97Å | 1.00Å | |
| C | H24 | sing | 1.09Å | 1.10Å | |
| C | H25 | sing | 1.09Å | 1.10Å | |
| C | H26 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C19 | C18 | 59.7° | 60.0° |
| C19 | C20 | C18 | 59.8° | 60.0° |
| C20 | C19 | H11 | 120.0° | 117.5° |
| C20 | C19 | H12 | 120.0° | 117.5° |
| C19 | C20 | H13 | 120.1° | 117.5° |
| C19 | C20 | H14 | 120.0° | 117.5° |
| C19 | C18 | C20 | 60.5° | 60.0° |
| C19 | C18 | N8 | 118.6° | 117.5° |
| C18 | C19 | H11 | 120.0° | 117.5° |
| C18 | C19 | H12 | 120.0° | 117.5° |
| C19 | C18 | H16 | 115.8° | 117.5° |
| C20 | C18 | N8 | 118.4° | 117.5° |
| C18 | C20 | H13 | 120.0° | 117.5° |
| C18 | C20 | H14 | 120.0° | 117.5° |
| C20 | C18 | H16 | 115.9° | 117.5° |
| C18 | N8 | C13 | 123.2° | 120.0° |
| C18 | N8 | H15 | 105.9° | 120.0° |
| N8 | C18 | H16 | 116.1° | 115.6° |
| N8 | C13 | C12 | 123.5° | 120.5° |
| N8 | C13 | N4 | 120.8° | 120.4° |
| C13 | N8 | H15 | 105.9° | 120.0° |
| C6 | C5 | C4 | 120.2° | 120.1° |
| C5 | C6 | C7 | 120.1° | 120.1° |
| C6 | C5 | H18 | 119.9° | 120.0° |
| C5 | C6 | H19 | 120.0° | 120.0° |
| C5 | C4 | N3 | 117.9° | 120.0° |
| C5 | C4 | C3 | 119.6° | 120.0° |
| C4 | C5 | H18 | 119.9° | 119.9° |
| C13 | C12 | C11 | 120.9° | 119.2° |
| C12 | C13 | N4 | 115.6° | 119.1° |
| C13 | C12 | H9 | 119.5° | 120.4° |
| C12 | C11 | N3 | 116.6° | 119.9° |
| C12 | C11 | N5 | 122.8° | 120.1° |
| C11 | C12 | H9 | 119.5° | 120.4° |
| C4 | N3 | C11 | 132.1° | 120.0° |
| N3 | C4 | C3 | 122.3° | 120.0° |
| C4 | N3 | H17 | 113.9° | 119.9° |
| N3 | C11 | N5 | 120.6° | 120.0° |
| C11 | N3 | H17 | 113.9° | 120.1° |
| C6 | C7 | N1 | 120.4° | 120.0° |
| C6 | C7 | C2 | 120.2° | 119.9° |
| C7 | C6 | H19 | 120.0° | 120.0° |
| C13 | N4 | C14 | 120.2° | 119.8° |
| C13 | N4 | N6 | 127.9° | 132.1° |
| C4 | C3 | C2 | 120.7° | 120.0° |
| C4 | C3 | H1 | 119.7° | 120.0° |
| C11 | N5 | C14 | 116.4° | 121.0° |
| C10 | C9 | N1 | 112.6° | 109.5° |
| C9 | C10 | N2 | 112.1° | 109.5° |
| C10 | C9 | H5 | 108.7° | 109.5° |
| C10 | C9 | H6 | 108.7° | 109.5° |
| C9 | C10 | H7 | 108.8° | 109.5° |
| C9 | C10 | H8 | 108.8° | 109.5° |
| C9 | N1 | C7 | 116.1° | 111.0° |
| C9 | N1 | C8 | 115.4° | 111.0° |
| N1 | C9 | H5 | 108.7° | 109.4° |
| N1 | C9 | H6 | 108.7° | 109.5° |
| N2 | C10 | H7 | 108.8° | 109.5° |
| N2 | C10 | H8 | 108.8° | 109.4° |
| C10 | N2 | H20 | 109.5° | 111.0° |
| C10 | N2 | H21 | 109.5° | 111.0° |
| N1 | C7 | C2 | 119.3° | 120.0° |
| C7 | N1 | C8 | 118.3° | 111.0° |
| C7 | C2 | C3 | 118.8° | 119.9° |
| C7 | C2 | N | 116.7° | 120.1° |
| C14 | N4 | N6 | 111.9° | 108.1° |
| N4 | C14 | N5 | 123.9° | 120.9° |
| N4 | C14 | C15 | 106.5° | 106.7° |
| N4 | N6 | C16 | 103.4° | 109.5° |
| N1 | C8 | H2 | 109.5° | 109.4° |
| N1 | C8 | H3 | 109.5° | 109.5° |
| N1 | C8 | H4 | 109.5° | 109.5° |
| C3 | C2 | N | 124.4° | 120.1° |
| C2 | C3 | H1 | 119.7° | 120.0° |
| N5 | C14 | C15 | 129.4° | 132.4° |
| C2 | N | C1 | 133.0° | 120.0° |
| C2 | N | H23 | 113.5° | 120.0° |
| C14 | C15 | C16 | 104.8° | 106.9° |
| C14 | C15 | C17 | 127.0° | 126.5° |
| N6 | C16 | C15 | 112.8° | 108.8° |
| N6 | C16 | H10 | 123.6° | 125.6° |
| N | C1 | C | 115.1° | 120.0° |
| N | C1 | O | 122.8° | 120.0° |
| C1 | N | H23 | 113.5° | 120.0° |
| C16 | C15 | C17 | 128.1° | 126.6° |
| C15 | C16 | H10 | 123.6° | 125.6° |
| C15 | C17 | N7 | 178.8° | 179.9° |
| C | C1 | O | 121.4° | 120.0° |
| C1 | C | H24 | 109.5° | 109.5° |
| C1 | C | H25 | 109.5° | 109.4° |
| C1 | C | H26 | 109.5° | 109.5° |
| H2 | C8 | H3 | 109.4° | 109.5° |
| H2 | C8 | H4 | 109.5° | 109.5° |
| H3 | C8 | H4 | 109.5° | 109.5° |
| H5 | C9 | H6 | 109.5° | 109.5° |
| H7 | C10 | H8 | 109.5° | 109.5° |
| H11 | C19 | H12 | 109.5° | 115.6° |
| H13 | C20 | H14 | 109.5° | 115.6° |
| H20 | N2 | H21 | 109.5° | 111.0° |
| H24 | C | H25 | 109.5° | 109.5° |
| H24 | C | H26 | 109.5° | 109.5° |
| H25 | C | H26 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C19 | C18 | H11 | 109.4° | 107.5° |
| C20 | C19 | C18 | H12 | 109.4° | 107.5° |
| C19 | C20 | C18 | H13 | 109.4° | 107.5° |
| C19 | C20 | C18 | H14 | 109.4° | 107.5° |
| C20 | C19 | C18 | N8 | 108.3° | 107.5° |
| C20 | C19 | H11 | H12 | 144.9° | 145.7° |
| C19 | C20 | H13 | H14 | 144.9° | 145.7° |
| C20 | C19 | C18 | H16 | 106.4° | 107.5° |
| C19 | C18 | N8 | H16 | 145.2° | 145.7° |
| C19 | C18 | N8 | C13 | 159.2° | 156.4° |
| C18 | C19 | H11 | H12 | 144.9° | 145.6° |
| C19 | C18 | N8 | H15 | 78.9° | 23.6° |
| C20 | C18 | N8 | H16 | 144.9° | 145.7° |
| C20 | C18 | N8 | C13 | 89.3° | 135.0° |
| C18 | C20 | H13 | H14 | 144.8° | 145.7° |
| C20 | C18 | N8 | H15 | 148.8° | 45.0° |
| C18 | N8 | C13 | H15 | 121.9° | 180.0° |
| C18 | N8 | C13 | C12 | 3.1° | 3.5° |
| C18 | N8 | C13 | N4 | 179.2° | 176.5° |
| N8 | C18 | C19 | H11 | 142.3° | 145.0° |
| N8 | C18 | C19 | H12 | 1.1° | 0.0° |
| N8 | C18 | C20 | H13 | 0.8° | 0.0° |
| N8 | C18 | C20 | H14 | 141.9° | 145.1° |
| N8 | C13 | C12 | N4 | 176.2° | 180.0° |
| N8 | C13 | C12 | C11 | 175.9° | 180.0° |
| N8 | C13 | N4 | C14 | 173.7° | 180.0° |
| N8 | C13 | N4 | N6 | 5.9° | 0.0° |
| N8 | C13 | C12 | H9 | 4.1° | 0.0° |
| C13 | N8 | C18 | H16 | 55.6° | 10.7° |
| C6 | C5 | C4 | H18 | 180.0° | 179.8° |
| C6 | C5 | C4 | N3 | 178.5° | 179.7° |
| C5 | C6 | C7 | H19 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 7.2° | 0.2° |
| C5 | C6 | C7 | N1 | 173.2° | 180.0° |
| C5 | C6 | C7 | C2 | 2.9° | 0.1° |
| C5 | C4 | N3 | C3 | 174.1° | 180.0° |
| C5 | C4 | N3 | C11 | 177.0° | 33.9° |
| C4 | C5 | C6 | C7 | 4.7° | 0.2° |
| C5 | C4 | C3 | C2 | 8.0° | 0.0° |
| C5 | C4 | C3 | H1 | 172.0° | 180.0° |
| C5 | C4 | N3 | H17 | 3.0° | 146.0° |
| C4 | C5 | C6 | H19 | 175.3° | 179.9° |
| C13 | C12 | C11 | H9 | 180.0° | 180.0° |
| C13 | C12 | C11 | N3 | 177.6° | 180.0° |
| C13 | C12 | C11 | N5 | 0.1° | 0.0° |
| C12 | C13 | N4 | C14 | 2.6° | 0.0° |
| C12 | C13 | N4 | N6 | 177.7° | 180.0° |
| C12 | C13 | N8 | H15 | 118.8° | 176.5° |
| C12 | C11 | N3 | C4 | 175.3° | 174.0° |
| C12 | C11 | N3 | N5 | 177.8° | 179.9° |
| C11 | C12 | C13 | N4 | 0.4° | 0.0° |
| C12 | C11 | N5 | C14 | 2.1° | 0.1° |
| C12 | C11 | N3 | H17 | 4.7° | 5.9° |
| C4 | N3 | C11 | H17 | 180.0° | 179.9° |
| C4 | N3 | C11 | N5 | 2.5° | 6.0° |
| N3 | C4 | C3 | C2 | 178.0° | 180.0° |
| N3 | C4 | C3 | H1 | 2.0° | 0.1° |
| N3 | C4 | C5 | H18 | 1.5° | 0.0° |
| C11 | N3 | C4 | C3 | 2.9° | 146.0° |
| N3 | C11 | N5 | C14 | 175.6° | 180.0° |
| N3 | C11 | C12 | H9 | 2.3° | 0.0° |
| C6 | C7 | N1 | C9 | 48.3° | 60.0° |
| C6 | C7 | N1 | C2 | 176.1° | 179.9° |
| C6 | C7 | N1 | C8 | 95.4° | 63.9° |
| C6 | C7 | C2 | C3 | 3.5° | 0.3° |
| C6 | C7 | C2 | N | 173.6° | 180.0° |
| C7 | C6 | C5 | H18 | 175.3° | 180.0° |
| C13 | N4 | C14 | N6 | 179.7° | 180.0° |
| C13 | N4 | C14 | N5 | 5.0° | 0.1° |
| C13 | N4 | C14 | C15 | 179.9° | 180.0° |
| C13 | N4 | N6 | C16 | 174.8° | 180.0° |
| N4 | C13 | C12 | H9 | 179.6° | 180.0° |
| N4 | C13 | N8 | H15 | 57.3° | 3.5° |
| C4 | C3 | C2 | C7 | 6.1° | 0.3° |
| C4 | C3 | C2 | H1 | 180.0° | 180.0° |
| C4 | C3 | C2 | N | 170.8° | 180.0° |
| C3 | C4 | N3 | H17 | 177.1° | 34.1° |
| C3 | C4 | C5 | H18 | 172.8° | 180.0° |
| C11 | N5 | C14 | N4 | 4.5° | 0.1° |
| C11 | N5 | C14 | C15 | 178.5° | 180.0° |
| N5 | C11 | C12 | H9 | 179.9° | 180.0° |
| N5 | C11 | N3 | H17 | 177.5° | 174.1° |
| C10 | C9 | N1 | H5 | 120.5° | 119.9° |
| C10 | C9 | N1 | H6 | 120.5° | 120.0° |
| C9 | C10 | N2 | H7 | 120.4° | 120.0° |
| C9 | C10 | N2 | H8 | 120.4° | 120.0° |
| C10 | C9 | N1 | C7 | 63.9° | 170.0° |
| C10 | C9 | N1 | C8 | 151.4° | 66.1° |
| C10 | C9 | H5 | H6 | 118.6° | 120.0° |
| C9 | C10 | H7 | H8 | 118.8° | 120.1° |
| C9 | C10 | N2 | H20 | 180.0° | 180.0° |
| C9 | C10 | N2 | H21 | 60.0° | 56.0° |
| N1 | C9 | C10 | N2 | 73.5° | 180.0° |
| C9 | N1 | C7 | C8 | 143.7° | 123.9° |
| C9 | N1 | C7 | C2 | 127.8° | 120.1° |
| C9 | N1 | C8 | H2 | 180.0° | 63.9° |
| C9 | N1 | C8 | H3 | 60.0° | 56.1° |
| C9 | N1 | C8 | H4 | 60.0° | 176.1° |
| N1 | C9 | H5 | H6 | 118.6° | 120.0° |
| N1 | C9 | C10 | H7 | 166.1° | 60.0° |
| N1 | C9 | C10 | H8 | 46.9° | 60.1° |
| N2 | C10 | C9 | H5 | 166.1° | 60.1° |
| N2 | C10 | C9 | H6 | 47.0° | 59.9° |
| N2 | C10 | H7 | H8 | 118.8° | 120.0° |
| C10 | N2 | H20 | H21 | 120.0° | 124.0° |
| N1 | C7 | C2 | C3 | 172.6° | 179.7° |
| N1 | C7 | C2 | N | 10.2° | 0.0° |
| C7 | N1 | C8 | H2 | 36.0° | 60.0° |
| C7 | N1 | C8 | H3 | 84.0° | 180.0° |
| C7 | N1 | C8 | H4 | 156.0° | 60.0° |
| C7 | N1 | C9 | H5 | 56.6° | 50.0° |
| C7 | N1 | C9 | H6 | 175.7° | 70.0° |
| N1 | C7 | C6 | H19 | 6.8° | 0.2° |
| C2 | C7 | N1 | C8 | 88.5° | 116.0° |
| C7 | C2 | C3 | N | 176.9° | 179.7° |
| C7 | C2 | N | C1 | 157.6° | 160.2° |
| C7 | C2 | C3 | H1 | 173.9° | 179.7° |
| C2 | C7 | C6 | H19 | 177.1° | 179.8° |
| C7 | C2 | N | H23 | 22.4° | 19.8° |
| N4 | C14 | N5 | C15 | 173.9° | 179.9° |
| C14 | N4 | N6 | C16 | 4.8° | 0.0° |
| N4 | C14 | C15 | C16 | 5.0° | 0.0° |
| N4 | C14 | C15 | C17 | 178.6° | 180.0° |
| N6 | N4 | C14 | N5 | 175.3° | 179.9° |
| N6 | N4 | C14 | C15 | 0.2° | 0.0° |
| N4 | N6 | C16 | C15 | 8.2° | 0.1° |
| N4 | N6 | C16 | H10 | 171.8° | 180.0° |
| N1 | C8 | H2 | H3 | 120.0° | 120.0° |
| N1 | C8 | H2 | H4 | 120.0° | 120.0° |
| N1 | C8 | H3 | H4 | 120.0° | 120.0° |
| C8 | N1 | C9 | H5 | 88.2° | 174.0° |
| C8 | N1 | C9 | H6 | 30.9° | 54.0° |
| C3 | C2 | N | C1 | 19.4° | 19.5° |
| C3 | C2 | N | H23 | 160.6° | 160.5° |
| N5 | C14 | C15 | C16 | 179.7° | 180.0° |
| N5 | C14 | C15 | C17 | 3.8° | 0.1° |
| C2 | N | C1 | H23 | 180.0° | 180.0° |
| C2 | N | C1 | C | 30.2° | 174.5° |
| C2 | N | C1 | O | 159.2° | 5.3° |
| N | C2 | C3 | H1 | 9.2° | 0.0° |
| C14 | C15 | C16 | N6 | 8.5° | 0.0° |
| C14 | C15 | C16 | C17 | 176.4° | 180.0° |
| C14 | C15 | C17 | N7 | 91.5° | 122.3° |
| C14 | C15 | C16 | H10 | 171.5° | 180.0° |
| N6 | C16 | C15 | H10 | 180.0° | 179.9° |
| N6 | C16 | C15 | C17 | 175.0° | 180.0° |
| N | C1 | C | O | 170.8° | 179.7° |
| N | C1 | C | H24 | 170.8° | 89.7° |
| N | C1 | C | H25 | 69.2° | 30.3° |
| N | C1 | C | H26 | 50.8° | 150.3° |
| C16 | C15 | C17 | N7 | 84.2° | 57.7° |
| C17 | C15 | C16 | H10 | 4.9° | 0.1° |
| C | C1 | N | H23 | 149.8° | 5.6° |
| C1 | C | H24 | H25 | 120.0° | 120.0° |
| C1 | C | H24 | H26 | 120.0° | 120.0° |
| C1 | C | H25 | H26 | 120.0° | 120.0° |
| O | C1 | N | H23 | 20.9° | 174.7° |
| O | C1 | C | H24 | 0.0° | 90.0° |
| O | C1 | C | H25 | 120.0° | 150.0° |
| O | C1 | C | H26 | 120.0° | 30.0° |
| H2 | C8 | H3 | H4 | 120.0° | 120.0° |
| H5 | C9 | C10 | H7 | 45.6° | 59.9° |
| H5 | C9 | C10 | H8 | 73.5° | 180.0° |
| H6 | C9 | C10 | H7 | 73.4° | 180.0° |
| H6 | C9 | C10 | H8 | 167.4° | 60.0° |
| H7 | C10 | N2 | H20 | 59.6° | 60.0° |
| H7 | C10 | N2 | H21 | 179.6° | 176.0° |
| H8 | C10 | N2 | H20 | 59.6° | 60.0° |
| H8 | C10 | N2 | H21 | 60.4° | 63.9° |
| H11 | C19 | C20 | H13 | 141.2° | 145.0° |
| H11 | C19 | C20 | H14 | 0.0° | 0.0° |
| H11 | C19 | C18 | H16 | 3.0° | 0.1° |
| H12 | C19 | C20 | H13 | 0.0° | 0.0° |
| H12 | C19 | C20 | H14 | 141.2° | 145.0° |
| H12 | C19 | C18 | H16 | 144.2° | 145.0° |
| H13 | C20 | C18 | H16 | 144.2° | 145.1° |
| H14 | C20 | C18 | H16 | 3.1° | 0.0° |
| H15 | N8 | C18 | H16 | 66.3° | 169.3° |
| H18 | C5 | C6 | H19 | 4.7° | 0.2° |
| H24 | C | H25 | H26 | 120.0° | 120.0° |
