Y5U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C1 | sing | 1.38Å | 1.35Å | |
| N1 | C1 | doub | 1.30Å | 1.29Å | |
| C1 | C2 | sing | 1.48Å | 1.49Å | |
| C2 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.36Å | 1.37Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C19 | C5 | sing | 1.41Å | 1.40Å | Aromatic |
| C19 | N8 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | N3 | sing | 1.35Å | 1.39Å | Aromatic |
| N8 | C6 | sing | 1.37Å | 1.37Å | Aromatic |
| N3 | C6 | doub | 1.32Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.46Å | 1.46Å | |
| C7 | C8 | doub | 1.36Å | 1.40Å | Aromatic |
| C7 | SE1 | sing | 1.98Å | 1.87Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.41Å | Aromatic |
| SE1 | C10 | sing | 1.98Å | 1.86Å | Aromatic |
| C9 | C10 | doub | 1.36Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.46Å | 1.45Å | |
| C11 | N4 | doub | 1.32Å | 1.37Å | Aromatic |
| C11 | N7 | sing | 1.37Å | 1.37Å | Aromatic |
| N4 | C12 | sing | 1.35Å | 1.38Å | Aromatic |
| N7 | C18 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | C18 | doub | 1.41Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.36Å | 1.37Å | Aromatic |
| C17 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.48Å | 1.48Å | |
| C16 | N6 | sing | 1.38Å | 1.34Å | |
| C16 | N5 | doub | 1.30Å | 1.29Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å | |
| C20 | H16 | sing | 1.08Å | 1.08Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| N2 | H3 | sing | 0.97Å | 1.00Å | |
| N5 | H10 | sing | 0.97Å | 1.00Å | |
| N6 | H12 | sing | 0.97Å | 1.00Å | |
| N6 | H11 | sing | 0.97Å | 1.00Å | |
| N7 | H14 | sing | 0.97Å | 1.00Å | |
| N8 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | N1 | 118.0° | 120.0° |
| N2 | C1 | C2 | 118.6° | 120.0° |
| C1 | N2 | H2 | 120.0° | 120.0° |
| C1 | N2 | H3 | 120.0° | 120.0° |
| N1 | C1 | C2 | 123.3° | 119.9° |
| C1 | N1 | H1 | 112.0° | 120.0° |
| C1 | C2 | C3 | 119.2° | 119.9° |
| C1 | C2 | C20 | 121.0° | 120.0° |
| C3 | C2 | C20 | 119.7° | 120.2° |
| C2 | C3 | C4 | 121.9° | 120.6° |
| C2 | C3 | H4 | 119.0° | 119.8° |
| C2 | C20 | C19 | 118.3° | 119.7° |
| C2 | C20 | H16 | 120.8° | 120.2° |
| C3 | C4 | C5 | 118.4° | 120.0° |
| C4 | C3 | H4 | 119.0° | 119.7° |
| C3 | C4 | H5 | 120.8° | 120.0° |
| C20 | C19 | C5 | 121.5° | 119.9° |
| C20 | C19 | N8 | 132.9° | 133.8° |
| C19 | C20 | H16 | 120.9° | 120.2° |
| C4 | C5 | C19 | 120.1° | 119.6° |
| C4 | C5 | N3 | 129.7° | 133.0° |
| C5 | C4 | H5 | 120.8° | 120.0° |
| C5 | C19 | N8 | 105.6° | 106.3° |
| C19 | C5 | N3 | 110.2° | 107.3° |
| C19 | N8 | C6 | 109.1° | 107.0° |
| C19 | N8 | H15 | 125.4° | 126.5° |
| C5 | N3 | C6 | 105.4° | 109.8° |
| N8 | C6 | N3 | 109.7° | 109.6° |
| N8 | C6 | C7 | 126.1° | 125.2° |
| C6 | N8 | H15 | 125.5° | 126.5° |
| N3 | C6 | C7 | 124.2° | 125.2° |
| C6 | C7 | C8 | 129.4° | 129.2° |
| C6 | C7 | SE1 | 121.3° | 129.3° |
| C8 | C7 | SE1 | 109.2° | 101.5° |
| C7 | C8 | C9 | 115.9° | 122.6° |
| C7 | C8 | H6 | 122.1° | 118.7° |
| C7 | SE1 | C10 | 89.2° | 91.8° |
| C8 | C9 | C10 | 115.6° | 122.6° |
| C9 | C8 | H6 | 122.1° | 118.7° |
| C8 | C9 | H7 | 122.2° | 118.7° |
| SE1 | C10 | C9 | 110.0° | 101.5° |
| SE1 | C10 | C11 | 121.9° | 129.3° |
| C9 | C10 | C11 | 128.0° | 129.2° |
| C10 | C9 | H7 | 122.2° | 118.7° |
| C10 | C11 | N4 | 123.4° | 125.2° |
| C10 | C11 | N7 | 126.3° | 125.1° |
| N4 | C11 | N7 | 110.2° | 109.7° |
| C11 | N4 | C12 | 105.2° | 109.8° |
| C11 | N7 | C18 | 108.9° | 106.9° |
| C11 | N7 | H14 | 125.6° | 126.5° |
| N4 | C12 | C18 | 110.3° | 107.3° |
| N4 | C12 | C13 | 129.2° | 133.0° |
| N7 | C18 | C12 | 105.4° | 106.3° |
| N7 | C18 | C17 | 133.2° | 133.8° |
| C18 | N7 | H14 | 125.6° | 126.6° |
| C18 | C12 | C13 | 120.5° | 119.6° |
| C12 | C18 | C17 | 121.3° | 120.0° |
| C12 | C13 | C14 | 118.1° | 120.1° |
| C12 | C13 | H8 | 121.0° | 120.0° |
| C18 | C17 | C15 | 117.9° | 119.7° |
| C18 | C17 | H13 | 121.0° | 120.2° |
| C13 | C14 | C15 | 121.7° | 120.6° |
| C14 | C13 | H8 | 121.0° | 120.0° |
| C13 | C14 | H9 | 119.2° | 119.7° |
| C17 | C15 | C14 | 120.5° | 120.1° |
| C17 | C15 | C16 | 121.7° | 119.9° |
| C15 | C17 | H13 | 121.0° | 120.2° |
| C14 | C15 | C16 | 117.8° | 120.0° |
| C15 | C14 | H9 | 119.1° | 119.7° |
| C15 | C16 | N6 | 117.6° | 120.0° |
| C15 | C16 | N5 | 121.1° | 120.0° |
| N6 | C16 | N5 | 121.1° | 120.0° |
| C16 | N6 | H12 | 120.0° | 120.0° |
| C16 | N6 | H11 | 120.0° | 120.0° |
| C16 | N5 | H10 | 112.0° | 120.0° |
| H2 | N2 | H3 | 120.0° | 120.0° |
| H12 | N6 | H11 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | N1 | C2 | 176.7° | 179.7° |
| N2 | C1 | C2 | C3 | 143.7° | 0.3° |
| N2 | C1 | C2 | C20 | 37.9° | 179.4° |
| N2 | C1 | N1 | H1 | 176.7° | 179.7° |
| C1 | N2 | H2 | H3 | 180.0° | 179.9° |
| N1 | C1 | C2 | C3 | 33.0° | 180.0° |
| N1 | C1 | C2 | C20 | 145.4° | 0.3° |
| N1 | C1 | N2 | H2 | 176.9° | 179.8° |
| N1 | C1 | N2 | H3 | 3.1° | 0.3° |
| C1 | C2 | C3 | C20 | 178.4° | 179.7° |
| C1 | C2 | C3 | C4 | 179.8° | 180.0° |
| C1 | C2 | C20 | C19 | 179.4° | 179.8° |
| C1 | C2 | C3 | H4 | 0.2° | 0.0° |
| C1 | C2 | C20 | H16 | 0.6° | 0.1° |
| C2 | C1 | N1 | H1 | 0.0° | 0.1° |
| C2 | C1 | N2 | H2 | 0.0° | 0.0° |
| C2 | C1 | N2 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C3 | C2 | C20 | C19 | 1.0° | 0.5° |
| C2 | C3 | C4 | C5 | 1.6° | 0.0° |
| C2 | C3 | C4 | H5 | 178.5° | 179.9° |
| C3 | C2 | C20 | H16 | 179.0° | 179.7° |
| C20 | C2 | C3 | C4 | 1.8° | 0.3° |
| C2 | C20 | C19 | H16 | 180.0° | 179.8° |
| C2 | C20 | C19 | C5 | 0.1° | 0.5° |
| C2 | C20 | C19 | N8 | 179.4° | 179.8° |
| C20 | C2 | C3 | H4 | 178.2° | 179.7° |
| C3 | C4 | C5 | H5 | 180.0° | 179.9° |
| C3 | C4 | C5 | C19 | 0.7° | 0.0° |
| C3 | C4 | C5 | N3 | 179.7° | 180.0° |
| C20 | C19 | C5 | C4 | 0.0° | 0.2° |
| C20 | C19 | C5 | N8 | 179.7° | 179.8° |
| C20 | C19 | C5 | N3 | 179.2° | 179.8° |
| C20 | C19 | N8 | C6 | 179.9° | 179.8° |
| C20 | C19 | N8 | H15 | 0.1° | 0.2° |
| C4 | C5 | C19 | N3 | 179.2° | 180.0° |
| C4 | C5 | C19 | N8 | 179.7° | 180.0° |
| C4 | C5 | N3 | C6 | 179.8° | 180.0° |
| C5 | C4 | C3 | H4 | 178.4° | 180.0° |
| C5 | C19 | N8 | C6 | 0.3° | 0.0° |
| C19 | C5 | N3 | C6 | 1.0° | 0.0° |
| C19 | C5 | C4 | H5 | 179.4° | 180.0° |
| C5 | C19 | C20 | H16 | 179.9° | 179.7° |
| C5 | C19 | N8 | H15 | 179.7° | 180.0° |
| N8 | C19 | C5 | N3 | 0.5° | 0.0° |
| C19 | N8 | C6 | H15 | 180.0° | 180.0° |
| C19 | N8 | C6 | N3 | 1.0° | 0.0° |
| C19 | N8 | C6 | C7 | 179.3° | 180.0° |
| N8 | C19 | C20 | H16 | 0.6° | 0.0° |
| C5 | N3 | C6 | N8 | 1.2° | 0.0° |
| C5 | N3 | C6 | C7 | 179.6° | 180.0° |
| N3 | C5 | C4 | H5 | 0.3° | 0.1° |
| N8 | C6 | N3 | C7 | 178.4° | 180.0° |
| N8 | C6 | C7 | C8 | 160.5° | 179.9° |
| N8 | C6 | C7 | SE1 | 21.4° | 0.3° |
| N3 | C6 | C7 | C8 | 17.6° | 0.1° |
| N3 | C6 | C7 | SE1 | 160.5° | 179.7° |
| N3 | C6 | N8 | H15 | 179.0° | 180.0° |
| C6 | C7 | C8 | SE1 | 178.3° | 179.7° |
| C6 | C7 | C8 | C9 | 180.0° | 180.0° |
| C6 | C7 | SE1 | C10 | 179.8° | 180.0° |
| C6 | C7 | C8 | H6 | 0.1° | 0.0° |
| C7 | C6 | N8 | H15 | 0.7° | 0.0° |
| C7 | C8 | C9 | H6 | 180.0° | 180.0° |
| C8 | C7 | SE1 | C10 | 1.3° | 0.3° |
| C7 | C8 | C9 | C10 | 1.3° | 0.0° |
| C7 | C8 | C9 | H7 | 178.7° | 180.0° |
| SE1 | C7 | C8 | C9 | 1.7° | 0.3° |
| C7 | SE1 | C10 | C9 | 0.6° | 0.3° |
| C7 | SE1 | C10 | C11 | 179.1° | 180.0° |
| SE1 | C7 | C8 | H6 | 178.3° | 179.7° |
| C8 | C9 | C10 | SE1 | 0.2° | 0.3° |
| C8 | C9 | C10 | H7 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 178.2° | 180.0° |
| SE1 | C10 | C9 | C11 | 178.4° | 179.7° |
| SE1 | C10 | C11 | N4 | 165.4° | 179.6° |
| SE1 | C10 | C11 | N7 | 18.9° | 0.1° |
| SE1 | C10 | C9 | H7 | 179.8° | 179.8° |
| C9 | C10 | C11 | N4 | 16.4° | 0.1° |
| C9 | C10 | C11 | N7 | 159.4° | 179.7° |
| C10 | C9 | C8 | H6 | 178.7° | 180.0° |
| C10 | C11 | N4 | N7 | 176.3° | 179.7° |
| C10 | C11 | N4 | C12 | 178.5° | 180.0° |
| C10 | C11 | N7 | C18 | 178.7° | 180.0° |
| C11 | C10 | C9 | H7 | 1.8° | 0.1° |
| C10 | C11 | N7 | H14 | 1.3° | 0.0° |
| N4 | C11 | N7 | C18 | 2.5° | 0.3° |
| C11 | N4 | C12 | C18 | 1.1° | 0.2° |
| C11 | N4 | C12 | C13 | 179.8° | 179.8° |
| N4 | C11 | N7 | H14 | 177.5° | 179.7° |
| N7 | C11 | N4 | C12 | 2.2° | 0.3° |
| C11 | N7 | C18 | H14 | 180.0° | 180.0° |
| C11 | N7 | C18 | C12 | 1.8° | 0.2° |
| C11 | N7 | C18 | C17 | 179.6° | 179.8° |
| N4 | C12 | C18 | N7 | 0.4° | 0.0° |
| N4 | C12 | C18 | C13 | 179.2° | 180.0° |
| N4 | C12 | C18 | C17 | 178.6° | 180.0° |
| N4 | C12 | C13 | C14 | 179.2° | 180.0° |
| N4 | C12 | C13 | H8 | 0.8° | 0.1° |
| N7 | C18 | C12 | C17 | 178.2° | 180.0° |
| N7 | C18 | C12 | C13 | 178.8° | 180.0° |
| N7 | C18 | C17 | C15 | 177.9° | 180.0° |
| N7 | C18 | C17 | H13 | 2.1° | 0.0° |
| C18 | C12 | C13 | C14 | 0.1° | 0.0° |
| C12 | C18 | C17 | C15 | 0.3° | 0.0° |
| C18 | C12 | C13 | H8 | 179.9° | 180.0° |
| C12 | C18 | C17 | H13 | 179.7° | 180.0° |
| C12 | C18 | N7 | H14 | 178.2° | 179.8° |
| C13 | C12 | C18 | C17 | 0.6° | 0.0° |
| C12 | C13 | C14 | H8 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 1.2° | 0.0° |
| C12 | C13 | C14 | H9 | 178.8° | 180.0° |
| C18 | C17 | C15 | H13 | 180.0° | 180.0° |
| C18 | C17 | C15 | C14 | 0.8° | 0.0° |
| C18 | C17 | C15 | C16 | 179.9° | 180.0° |
| C17 | C18 | N7 | H14 | 0.4° | 0.2° |
| C13 | C14 | C15 | C17 | 1.5° | 0.0° |
| C13 | C14 | C15 | H9 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 179.3° | 180.0° |
| C17 | C15 | C14 | C16 | 179.2° | 180.0° |
| C17 | C15 | C16 | N6 | 27.7° | 180.0° |
| C17 | C15 | C16 | N5 | 157.6° | 0.0° |
| C17 | C15 | C14 | H9 | 178.5° | 180.0° |
| C14 | C15 | C16 | N6 | 153.1° | 0.0° |
| C14 | C15 | C16 | N5 | 21.6° | 180.0° |
| C15 | C14 | C13 | H8 | 178.8° | 180.0° |
| C14 | C15 | C17 | H13 | 179.3° | 180.0° |
| C15 | C16 | N6 | N5 | 174.6° | 180.0° |
| C16 | C15 | C14 | H9 | 0.8° | 0.0° |
| C16 | C15 | C17 | H13 | 0.1° | 0.0° |
| C15 | C16 | N5 | H10 | 174.4° | 180.0° |
| C15 | C16 | N6 | H12 | 174.6° | 0.0° |
| C15 | C16 | N6 | H11 | 5.4° | 180.0° |
| N6 | C16 | N5 | H10 | 0.0° | 0.1° |
| C16 | N6 | H12 | H11 | 180.0° | 180.0° |
| N5 | C16 | N6 | H12 | 0.0° | 179.9° |
| N5 | C16 | N6 | H11 | 180.0° | 0.0° |
| H4 | C3 | C4 | H5 | 1.6° | 0.1° |
| H6 | C8 | C9 | H7 | 1.3° | 0.1° |
| H8 | C13 | C14 | H9 | 1.2° | 0.0° |
