5Y1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | C23 | doub | 1.21Å | 1.19Å | |
| O4 | C22 | sing | 1.43Å | 1.40Å | |
| C23 | C22 | sing | 1.52Å | 1.36Å | |
| C23 | N3 | sing | 1.34Å | 1.32Å | |
| C22 | C10 | sing | 1.52Å | 1.36Å | |
| N3 | C11 | doub | 1.31Å | 1.35Å | |
| O1 | C1 | doub | 1.21Å | 1.18Å | |
| C10 | C1 | sing | 1.48Å | 1.54Å | |
| C10 | N2 | doub | 1.30Å | 1.32Å | |
| C11 | N2 | sing | 1.35Å | 1.35Å | |
| C11 | C12 | sing | 1.48Å | 1.53Å | |
| C1 | N1 | sing | 1.36Å | 1.46Å | |
| C21 | C12 | doub | 1.40Å | 1.38Å | Aromatic |
| C21 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.38Å | Aromatic |
| C17 | O2 | sing | 1.43Å | 1.40Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| O2 | C16 | sing | 1.36Å | 1.40Å | |
| C16 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| N1 | C2 | sing | 1.48Å | 1.45Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C20 | O3 | sing | 1.43Å | 1.40Å | |
| C3 | C4 | sing | 1.51Å | 1.53Å | |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| O3 | C6 | sing | 1.36Å | 1.40Å | |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C21 | H16 | sing | 1.08Å | 1.08Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| C5 | H18 | sing | 1.08Å | 1.08Å | |
| C7 | H19 | sing | 1.08Å | 1.08Å | |
| C8 | H20 | sing | 1.08Å | 1.08Å | |
| C9 | H21 | sing | 1.08Å | 1.08Å | |
| N1 | H22 | sing | 0.97Å | 1.00Å | |
| O4 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | C23 | C22 | 119.9° | 121.6° |
| O5 | C23 | N3 | 120.0° | 121.5° |
| O4 | C22 | C23 | 119.8° | 108.0° |
| O4 | C22 | C10 | 119.8° | 108.1° |
| O4 | C22 | H17 | 90.0° | 108.0° |
| C22 | O4 | H23 | 109.5° | 114.0° |
| C22 | C23 | N3 | 120.1° | 116.9° |
| C23 | C22 | C10 | 120.4° | 116.2° |
| C23 | C22 | H17 | 90.0° | 108.1° |
| C23 | N3 | C11 | 119.7° | 121.9° |
| C22 | C10 | C1 | 118.7° | 120.7° |
| C22 | C10 | N2 | 118.7° | 117.5° |
| C10 | C22 | H17 | 90.0° | 108.1° |
| N3 | C11 | N2 | 119.9° | 125.0° |
| N3 | C11 | C12 | 120.7° | 117.7° |
| O1 | C1 | C10 | 117.6° | 120.2° |
| O1 | C1 | N1 | 117.1° | 120.2° |
| C1 | C10 | N2 | 122.6° | 121.8° |
| C10 | C1 | N1 | 125.3° | 119.6° |
| C10 | N2 | C11 | 121.1° | 122.2° |
| N2 | C11 | C12 | 119.4° | 117.3° |
| C11 | C12 | C21 | 120.4° | 120.0° |
| C11 | C12 | C13 | 119.5° | 120.3° |
| C1 | N1 | C2 | 125.2° | 115.8° |
| C1 | N1 | H22 | 117.4° | 122.1° |
| C12 | C21 | C16 | 120.1° | 119.8° |
| C21 | C12 | C13 | 120.1° | 119.7° |
| C12 | C21 | H16 | 119.9° | 120.1° |
| C21 | C16 | O2 | 120.7° | 119.7° |
| C21 | C16 | C15 | 119.8° | 120.1° |
| C16 | C21 | H16 | 119.9° | 120.1° |
| C12 | C13 | C14 | 120.0° | 119.9° |
| C12 | C13 | H5 | 120.0° | 120.0° |
| O2 | C17 | C18 | 109.4° | 109.8° |
| C17 | O2 | C16 | 115.1° | 116.4° |
| O2 | C17 | H8 | 109.5° | 109.4° |
| O2 | C17 | H9 | 109.5° | 109.4° |
| C17 | C18 | C19 | 109.3° | 109.3° |
| C18 | C17 | H8 | 109.5° | 109.4° |
| C18 | C17 | H9 | 109.5° | 109.5° |
| C17 | C18 | H10 | 109.5° | 109.5° |
| C17 | C18 | H11 | 109.5° | 109.5° |
| O2 | C16 | C15 | 119.4° | 120.2° |
| C16 | C15 | C14 | 120.2° | 120.2° |
| C16 | C15 | H7 | 119.9° | 119.9° |
| C13 | C14 | C15 | 119.8° | 120.3° |
| C14 | C13 | H5 | 120.0° | 120.1° |
| C13 | C14 | H6 | 120.1° | 119.9° |
| N1 | C2 | C3 | 110.7° | 109.2° |
| N1 | C2 | H3 | 109.2° | 109.5° |
| N1 | C2 | H4 | 109.2° | 109.5° |
| C2 | N1 | H22 | 117.4° | 122.1° |
| C18 | C19 | C20 | 109.7° | 109.4° |
| C19 | C18 | H10 | 109.5° | 109.5° |
| C19 | C18 | H11 | 109.5° | 109.4° |
| C18 | C19 | H12 | 109.4° | 109.5° |
| C18 | C19 | H13 | 109.4° | 109.4° |
| C15 | C14 | H6 | 120.1° | 119.8° |
| C14 | C15 | H7 | 119.9° | 119.9° |
| C2 | C3 | C4 | 108.4° | 109.6° |
| C2 | C3 | H1 | 109.8° | 109.5° |
| C2 | C3 | H2 | 109.8° | 109.4° |
| C3 | C2 | H3 | 109.2° | 109.6° |
| C3 | C2 | H4 | 109.2° | 109.5° |
| C19 | C20 | O3 | 109.6° | 109.7° |
| C20 | C19 | H12 | 109.4° | 109.5° |
| C20 | C19 | H13 | 109.4° | 109.5° |
| C19 | C20 | H14 | 109.4° | 109.5° |
| C19 | C20 | H15 | 109.4° | 109.5° |
| C20 | O3 | C6 | 113.8° | 116.9° |
| O3 | C20 | H14 | 109.5° | 109.4° |
| O3 | C20 | H15 | 109.4° | 109.4° |
| C3 | C4 | C5 | 119.8° | 119.6° |
| C3 | C4 | C9 | 120.2° | 120.4° |
| C4 | C3 | H1 | 109.7° | 109.5° |
| C4 | C3 | H2 | 109.7° | 109.4° |
| C4 | C5 | C6 | 120.0° | 119.9° |
| C5 | C4 | C9 | 119.9° | 119.9° |
| C4 | C5 | H18 | 120.0° | 120.0° |
| C5 | C6 | O3 | 120.1° | 120.1° |
| C5 | C6 | C7 | 119.9° | 119.9° |
| C6 | C5 | H18 | 120.0° | 120.1° |
| C4 | C9 | C8 | 120.3° | 120.4° |
| C4 | C9 | H21 | 119.9° | 119.8° |
| O3 | C6 | C7 | 120.0° | 120.0° |
| C6 | C7 | C8 | 120.0° | 120.1° |
| C6 | C7 | H19 | 120.0° | 120.0° |
| C9 | C8 | C7 | 119.9° | 119.8° |
| C9 | C8 | H20 | 120.0° | 120.2° |
| C8 | C9 | H21 | 119.9° | 119.8° |
| C8 | C7 | H19 | 120.0° | 120.0° |
| C7 | C8 | H20 | 120.0° | 120.1° |
| H1 | C3 | H2 | 109.5° | 109.4° |
| H3 | C2 | H4 | 109.5° | 109.5° |
| H8 | C17 | H9 | 109.4° | 109.3° |
| H10 | C18 | H11 | 109.5° | 109.5° |
| H12 | C19 | H13 | 109.5° | 109.5° |
| H14 | C20 | H15 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | C23 | C22 | O4 | 0.1° | 53.6° |
| O5 | C23 | C22 | N3 | 180.0° | 179.9° |
| O5 | C23 | C22 | C10 | 179.9° | 175.2° |
| O5 | C23 | N3 | C11 | 179.9° | 177.6° |
| O5 | C23 | C22 | H17 | 90.1° | 63.1° |
| O4 | C22 | C23 | C10 | 180.0° | 121.7° |
| O4 | C22 | C23 | H17 | 90.0° | 116.6° |
| O4 | C22 | C23 | N3 | 180.0° | 126.5° |
| O4 | C22 | C10 | H17 | 90.0° | 116.7° |
| O4 | C22 | C10 | C1 | 0.0° | 54.5° |
| O4 | C22 | C10 | N2 | 179.9° | 125.1° |
| C23 | C22 | C10 | H17 | 90.0° | 121.7° |
| C22 | C23 | N3 | C11 | 0.2° | 2.5° |
| C23 | C22 | C10 | C1 | 180.0° | 176.2° |
| C23 | C22 | C10 | N2 | 0.1° | 3.5° |
| C23 | C22 | O4 | H23 | 179.1° | 53.5° |
| N3 | C23 | C22 | C10 | 0.0° | 4.8° |
| C23 | N3 | C11 | N2 | 0.3° | 1.7° |
| C23 | N3 | C11 | C12 | 179.7° | 178.3° |
| N3 | C23 | C22 | H17 | 90.0° | 116.9° |
| C22 | C10 | C1 | O1 | 1.9° | 9.8° |
| C22 | C10 | C1 | N2 | 179.9° | 179.6° |
| C22 | C10 | N2 | C11 | 0.0° | 0.3° |
| C22 | C10 | C1 | N1 | 177.5° | 170.2° |
| C10 | C22 | O4 | H23 | 0.9° | 180.0° |
| N3 | C11 | N2 | C10 | 0.3° | 3.2° |
| N3 | C11 | N2 | C12 | 179.4° | 180.0° |
| N3 | C11 | C12 | C21 | 116.0° | 176.9° |
| N3 | C11 | C12 | C13 | 64.8° | 3.0° |
| O1 | C1 | C10 | N1 | 179.4° | 180.0° |
| O1 | C1 | C10 | N2 | 177.9° | 170.6° |
| O1 | C1 | N1 | C2 | 180.0° | 7.4° |
| O1 | C1 | N1 | H22 | 0.0° | 172.6° |
| C1 | C10 | N2 | C11 | 179.8° | 180.0° |
| C10 | C1 | N1 | C2 | 0.6° | 172.6° |
| C1 | C10 | C22 | H17 | 90.0° | 62.1° |
| C10 | C1 | N1 | H22 | 179.4° | 7.4° |
| C10 | N2 | C11 | C12 | 179.6° | 176.8° |
| N2 | C10 | C1 | N1 | 2.7° | 9.4° |
| N2 | C10 | C22 | H17 | 89.9° | 118.2° |
| N2 | C11 | C12 | C21 | 64.6° | 3.1° |
| N2 | C11 | C12 | C13 | 114.6° | 177.0° |
| C11 | C12 | C21 | C13 | 179.2° | 179.9° |
| C11 | C12 | C21 | C16 | 179.6° | 179.9° |
| C11 | C12 | C13 | C14 | 179.7° | 179.6° |
| C11 | C12 | C13 | H5 | 0.3° | 0.4° |
| C11 | C12 | C21 | H16 | 0.3° | 0.1° |
| C1 | N1 | C2 | H22 | 180.0° | 180.0° |
| C1 | N1 | C2 | C3 | 137.5° | 135.9° |
| C1 | N1 | C2 | H3 | 102.3° | 104.1° |
| C1 | N1 | C2 | H4 | 17.3° | 16.0° |
| C12 | C21 | C16 | H16 | 180.0° | 180.0° |
| C12 | C21 | C16 | O2 | 179.8° | 179.5° |
| C12 | C21 | C16 | C15 | 0.1° | 0.3° |
| C21 | C12 | C13 | C14 | 0.5° | 0.4° |
| C21 | C12 | C13 | H5 | 179.5° | 179.5° |
| C16 | C21 | C12 | C13 | 0.4° | 0.1° |
| C21 | C16 | O2 | C17 | 24.0° | 2.2° |
| C21 | C16 | O2 | C15 | 179.9° | 179.8° |
| C21 | C16 | C15 | C14 | 0.1° | 0.4° |
| C21 | C16 | C15 | H7 | 179.9° | 179.6° |
| C12 | C13 | C14 | H5 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.3° | 0.3° |
| C12 | C13 | C14 | H6 | 179.7° | 179.6° |
| C13 | C12 | C21 | H16 | 179.6° | 179.8° |
| O2 | C17 | C18 | H8 | 120.0° | 120.1° |
| O2 | C17 | C18 | H9 | 120.0° | 120.1° |
| C17 | O2 | C16 | C15 | 156.1° | 178.0° |
| O2 | C17 | C18 | C19 | 112.8° | 148.7° |
| O2 | C17 | H8 | H9 | 120.0° | 119.8° |
| O2 | C17 | C18 | H10 | 127.2° | 28.7° |
| O2 | C17 | C18 | H11 | 7.2° | 91.4° |
| C18 | C17 | O2 | C16 | 142.6° | 163.5° |
| C17 | C18 | C19 | H10 | 120.0° | 120.0° |
| C17 | C18 | C19 | H11 | 120.0° | 119.9° |
| C17 | C18 | C19 | C20 | 64.6° | 88.9° |
| C18 | C17 | H8 | H9 | 120.0° | 119.9° |
| C17 | C18 | H10 | H11 | 120.1° | 120.1° |
| C17 | C18 | C19 | H12 | 55.4° | 31.1° |
| C17 | C18 | C19 | H13 | 175.3° | 151.0° |
| O2 | C16 | C15 | C14 | 180.0° | 179.4° |
| O2 | C16 | C15 | H7 | 0.0° | 0.6° |
| C16 | O2 | C17 | H8 | 22.6° | 76.4° |
| C16 | O2 | C17 | H9 | 97.4° | 43.4° |
| O2 | C16 | C21 | H16 | 0.2° | 0.4° |
| C16 | C15 | C14 | C13 | 0.0° | 0.1° |
| C16 | C15 | C14 | H7 | 180.0° | 180.0° |
| C16 | C15 | C14 | H6 | 180.0° | 179.9° |
| C15 | C16 | C21 | H16 | 179.9° | 179.7° |
| C13 | C14 | C15 | H6 | 180.0° | 179.9° |
| C13 | C14 | C15 | H7 | 180.0° | 179.9° |
| N1 | C2 | C3 | H3 | 120.2° | 120.0° |
| N1 | C2 | C3 | H4 | 120.2° | 119.9° |
| N1 | C2 | C3 | C4 | 167.4° | 110.0° |
| N1 | C2 | C3 | H1 | 47.6° | 129.9° |
| N1 | C2 | C3 | H2 | 72.7° | 10.0° |
| N1 | C2 | H3 | H4 | 119.5° | 120.1° |
| C18 | C19 | C20 | H12 | 120.0° | 120.0° |
| C18 | C19 | C20 | H13 | 120.0° | 120.0° |
| C18 | C19 | C20 | O3 | 176.0° | 175.3° |
| C19 | C18 | C17 | H8 | 7.2° | 28.5° |
| C19 | C18 | C17 | H9 | 127.2° | 91.3° |
| C19 | C18 | H10 | H11 | 120.1° | 120.0° |
| C18 | C19 | H12 | H13 | 119.9° | 119.9° |
| C18 | C19 | C20 | H14 | 56.0° | 64.7° |
| C18 | C19 | C20 | H15 | 64.0° | 55.2° |
| C15 | C14 | C13 | H5 | 179.7° | 179.7° |
| C2 | C3 | C4 | H1 | 119.9° | 120.1° |
| C2 | C3 | C4 | H2 | 119.8° | 120.0° |
| C2 | C3 | C4 | C5 | 51.9° | 84.6° |
| C2 | C3 | C4 | C9 | 127.9° | 95.2° |
| C2 | C3 | H1 | H2 | 120.5° | 119.9° |
| C3 | C2 | H3 | H4 | 119.4° | 120.1° |
| C3 | C2 | N1 | H22 | 42.5° | 44.1° |
| C19 | C20 | O3 | H14 | 120.0° | 120.1° |
| C19 | C20 | O3 | H15 | 120.0° | 120.1° |
| C19 | C20 | O3 | C6 | 130.5° | 139.3° |
| C20 | C19 | C18 | H10 | 175.4° | 151.1° |
| C20 | C19 | C18 | H11 | 55.3° | 31.0° |
| C20 | C19 | H12 | H13 | 119.9° | 120.1° |
| C19 | C20 | H14 | H15 | 119.9° | 120.0° |
| C20 | O3 | C6 | C5 | 82.1° | 13.8° |
| C20 | O3 | C6 | C7 | 97.9° | 165.8° |
| O3 | C20 | C19 | H12 | 63.9° | 55.3° |
| O3 | C20 | C19 | H13 | 56.0° | 64.8° |
| O3 | C20 | H14 | H15 | 120.0° | 119.8° |
| C3 | C4 | C5 | C9 | 179.8° | 179.8° |
| C3 | C4 | C5 | C6 | 179.9° | 180.0° |
| C3 | C4 | C9 | C8 | 179.9° | 179.8° |
| C4 | C3 | H1 | H2 | 120.5° | 119.9° |
| C4 | C3 | C2 | H3 | 72.3° | 10.0° |
| C4 | C3 | C2 | H4 | 47.3° | 130.1° |
| C3 | C4 | C5 | H18 | 0.1° | 0.1° |
| C3 | C4 | C9 | H21 | 0.1° | 0.2° |
| C4 | C5 | C6 | H18 | 180.0° | 179.9° |
| C4 | C5 | C6 | O3 | 180.0° | 179.6° |
| C4 | C5 | C6 | C7 | 0.0° | 0.0° |
| C5 | C4 | C9 | C8 | 0.1° | 0.4° |
| C5 | C4 | C3 | H1 | 171.7° | 155.2° |
| C5 | C4 | C3 | H2 | 67.9° | 35.3° |
| C5 | C4 | C9 | H21 | 179.9° | 179.6° |
| C6 | C5 | C4 | C9 | 0.1° | 0.2° |
| C5 | C6 | O3 | C7 | 180.0° | 179.6° |
| C5 | C6 | C7 | C8 | 0.0° | 0.0° |
| C5 | C6 | C7 | H19 | 180.0° | 180.0° |
| C4 | C9 | C8 | H21 | 180.0° | 180.0° |
| C4 | C9 | C8 | C7 | 0.1° | 0.5° |
| C9 | C4 | C3 | H1 | 8.0° | 25.0° |
| C9 | C4 | C3 | H2 | 112.3° | 144.9° |
| C9 | C4 | C5 | H18 | 179.9° | 179.9° |
| C4 | C9 | C8 | H20 | 179.9° | 179.7° |
| O3 | C6 | C7 | C8 | 180.0° | 179.6° |
| C6 | O3 | C20 | H14 | 109.5° | 100.6° |
| C6 | O3 | C20 | H15 | 10.5° | 19.2° |
| O3 | C6 | C5 | H18 | 0.0° | 0.3° |
| O3 | C6 | C7 | H19 | 0.0° | 0.4° |
| C6 | C7 | C8 | C9 | 0.0° | 0.2° |
| C6 | C7 | C8 | H19 | 180.0° | 180.0° |
| C7 | C6 | C5 | H18 | 180.0° | 179.9° |
| C6 | C7 | C8 | H20 | 180.0° | 179.9° |
| C9 | C8 | C7 | H20 | 180.0° | 179.9° |
| C9 | C8 | C7 | H19 | 180.0° | 179.8° |
| C7 | C8 | C9 | H21 | 179.9° | 179.6° |
| H1 | C3 | C2 | H3 | 167.8° | 110.1° |
| H1 | C3 | C2 | H4 | 72.6° | 10.0° |
| H2 | C3 | C2 | H3 | 47.5° | 130.0° |
| H2 | C3 | C2 | H4 | 167.1° | 109.9° |
| H3 | C2 | N1 | H22 | 77.6° | 75.9° |
| H4 | C2 | N1 | H22 | 162.7° | 164.0° |
| H5 | C13 | C14 | H6 | 0.3° | 0.4° |
| H6 | C14 | C15 | H7 | 0.0° | 0.1° |
| H8 | C17 | C18 | H10 | 112.8° | 91.5° |
| H8 | C17 | C18 | H11 | 127.2° | 148.4° |
| H9 | C17 | C18 | H10 | 7.2° | 148.7° |
| H9 | C17 | C18 | H11 | 112.9° | 28.7° |
| H10 | C18 | C19 | H12 | 64.6° | 88.9° |
| H10 | C18 | C19 | H13 | 55.4° | 31.1° |
| H11 | C18 | C19 | H12 | 175.4° | 151.0° |
| H11 | C18 | C19 | H13 | 64.7° | 89.0° |
| H12 | C19 | C20 | H14 | 176.0° | 175.3° |
| H12 | C19 | C20 | H15 | 56.1° | 64.8° |
| H13 | C19 | C20 | H14 | 64.0° | 55.3° |
| H13 | C19 | C20 | H15 | 176.0° | 175.2° |
| H17 | C22 | O4 | H23 | 89.1° | 63.2° |
| H19 | C7 | C8 | H20 | 0.0° | 0.1° |
| H20 | C8 | C9 | H21 | 0.1° | 0.3° |
