20Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C2 | doub | 1.21Å | 1.22Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | N4 | sing | 1.35Å | 1.36Å | |
| N20 | C19 | sing | 1.40Å | 1.42Å | |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| N4 | C5 | sing | 1.39Å | 1.41Å | |
| C9 | C8 | sing | 1.40Å | 1.41Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| O12 | C11 | doub | 1.22Å | 1.23Å | |
| C8 | C11 | sing | 1.48Å | 1.49Å | |
| C8 | C7 | doub | 1.40Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | N13 | sing | 1.35Å | 1.35Å | |
| C19 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C14 | sing | 1.40Å | 1.42Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| N13 | C14 | sing | 1.40Å | 1.40Å | |
| C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | doub | 1.40Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.41Å | Aromatic |
| C16 | C21 | sing | 1.48Å | 1.48Å | |
| C21 | C22 | doub | 1.35Å | 1.35Å | Aromatic |
| C21 | S25 | sing | 1.76Å | 1.76Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| S25 | C24 | sing | 1.76Å | 1.76Å | Aromatic |
| C23 | C24 | doub | 1.34Å | 1.33Å | Aromatic |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| N4 | H8 | sing | 0.97Å | 1.00Å | |
| N13 | H9 | sing | 0.97Å | 1.00Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| N20 | H13 | sing | 0.97Å | 1.00Å | |
| N20 | H14 | sing | 0.97Å | 1.00Å | |
| C22 | H15 | sing | 1.08Å | 1.08Å | |
| C23 | H16 | sing | 1.08Å | 1.08Å | |
| C24 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C2 | C1 | 119.0° | 119.9° |
| O3 | C2 | N4 | 122.7° | 120.0° |
| C1 | C2 | N4 | 118.3° | 120.0° |
| C2 | C1 | H5 | 109.5° | 109.4° |
| C2 | C1 | H6 | 109.5° | 109.5° |
| C2 | C1 | H7 | 109.5° | 109.4° |
| C2 | N4 | C5 | 124.4° | 120.0° |
| C2 | N4 | H8 | 117.8° | 120.0° |
| N20 | C19 | C18 | 119.9° | 120.0° |
| N20 | C19 | C14 | 121.7° | 119.9° |
| C19 | N20 | H13 | 109.5° | 120.0° |
| C19 | N20 | H14 | 109.5° | 120.0° |
| C9 | C10 | C5 | 120.6° | 120.1° |
| C10 | C9 | C8 | 119.3° | 119.9° |
| C10 | C9 | H3 | 120.3° | 120.1° |
| C9 | C10 | H4 | 119.7° | 120.0° |
| C10 | C5 | N4 | 122.6° | 120.0° |
| C10 | C5 | C6 | 120.0° | 120.1° |
| C5 | C10 | H4 | 119.7° | 119.9° |
| N4 | C5 | C6 | 117.4° | 119.9° |
| C5 | N4 | H8 | 117.8° | 120.0° |
| C9 | C8 | C11 | 121.9° | 120.1° |
| C9 | C8 | C7 | 119.8° | 119.9° |
| C8 | C9 | H3 | 120.3° | 120.0° |
| C5 | C6 | C7 | 119.9° | 120.1° |
| C5 | C6 | H1 | 120.0° | 119.9° |
| O12 | C11 | C8 | 122.6° | 120.0° |
| O12 | C11 | N13 | 120.2° | 120.0° |
| C11 | C8 | C7 | 118.3° | 120.0° |
| C8 | C11 | N13 | 117.1° | 120.0° |
| C8 | C7 | C6 | 120.3° | 119.9° |
| C8 | C7 | H2 | 119.9° | 120.1° |
| C7 | C6 | H1 | 120.1° | 120.0° |
| C6 | C7 | H2 | 119.8° | 120.0° |
| C11 | N13 | C14 | 125.7° | 120.0° |
| C11 | N13 | H9 | 117.2° | 120.0° |
| C18 | C19 | C14 | 118.4° | 120.1° |
| C19 | C18 | C17 | 120.7° | 120.1° |
| C19 | C18 | H12 | 119.6° | 119.9° |
| C19 | C14 | N13 | 121.4° | 120.1° |
| C19 | C14 | C15 | 120.8° | 119.9° |
| C18 | C17 | C16 | 121.2° | 120.0° |
| C18 | C17 | H11 | 119.4° | 120.0° |
| C17 | C18 | H12 | 119.7° | 119.9° |
| N13 | C14 | C15 | 117.5° | 120.0° |
| C14 | N13 | H9 | 117.1° | 119.9° |
| C14 | C15 | C16 | 120.3° | 119.8° |
| C14 | C15 | H10 | 119.8° | 120.1° |
| C17 | C16 | C15 | 118.6° | 120.0° |
| C17 | C16 | C21 | 122.0° | 120.0° |
| C16 | C17 | H11 | 119.4° | 120.0° |
| C15 | C16 | C21 | 119.2° | 120.1° |
| C16 | C15 | H10 | 119.8° | 120.1° |
| C16 | C21 | C22 | 126.7° | 125.3° |
| C16 | C21 | S25 | 124.2° | 125.2° |
| C22 | C21 | S25 | 108.8° | 109.5° |
| C21 | C22 | C23 | 114.6° | 114.7° |
| C21 | C22 | H15 | 122.7° | 122.6° |
| C21 | S25 | C24 | 92.0° | 91.0° |
| C22 | C23 | C24 | 115.8° | 115.1° |
| C23 | C22 | H15 | 122.7° | 122.7° |
| C22 | C23 | H16 | 122.1° | 122.5° |
| S25 | C24 | C23 | 108.7° | 109.7° |
| S25 | C24 | H17 | 125.6° | 125.1° |
| C24 | C23 | H16 | 122.1° | 122.4° |
| C23 | C24 | H17 | 125.6° | 125.2° |
| H5 | C1 | H6 | 109.4° | 109.5° |
| H5 | C1 | H7 | 109.5° | 109.5° |
| H6 | C1 | H7 | 109.5° | 109.5° |
| H13 | N20 | H14 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C2 | C1 | N4 | 179.8° | 179.9° |
| O3 | C2 | N4 | C5 | 0.9° | 5.3° |
| O3 | C2 | C1 | H5 | 0.0° | 90.0° |
| O3 | C2 | C1 | H6 | 120.0° | 30.0° |
| O3 | C2 | C1 | H7 | 120.0° | 150.1° |
| O3 | C2 | N4 | H8 | 179.1° | 174.7° |
| C1 | C2 | N4 | C5 | 179.3° | 174.7° |
| C2 | C1 | H5 | H6 | 120.0° | 120.1° |
| C2 | C1 | H5 | H7 | 120.0° | 119.9° |
| C2 | C1 | H6 | H7 | 120.0° | 120.0° |
| C1 | C2 | N4 | H8 | 0.7° | 5.2° |
| C2 | N4 | C5 | C10 | 41.9° | 33.8° |
| C2 | N4 | C5 | H8 | 180.0° | 180.0° |
| C2 | N4 | C5 | C6 | 140.6° | 146.5° |
| N4 | C2 | C1 | H5 | 179.8° | 89.9° |
| N4 | C2 | C1 | H6 | 59.8° | 150.0° |
| N4 | C2 | C1 | H7 | 60.2° | 30.0° |
| N20 | C19 | C18 | C14 | 179.8° | 179.4° |
| N20 | C19 | C18 | C17 | 179.6° | 180.0° |
| N20 | C19 | C14 | N13 | 5.8° | 0.3° |
| N20 | C19 | C14 | C15 | 178.9° | 180.0° |
| N20 | C19 | C18 | H12 | 0.4° | 0.3° |
| C19 | N20 | H13 | H14 | 120.0° | 179.9° |
| C9 | C10 | C5 | H4 | 180.0° | 180.0° |
| C9 | C10 | C5 | N4 | 179.2° | 179.8° |
| C10 | C9 | C8 | H3 | 180.0° | 179.9° |
| C9 | C10 | C5 | C6 | 3.4° | 0.0° |
| C10 | C9 | C8 | C11 | 178.1° | 180.0° |
| C10 | C9 | C8 | C7 | 0.0° | 0.0° |
| C10 | C5 | N4 | C6 | 177.5° | 179.7° |
| C5 | C10 | C9 | C8 | 1.2° | 0.0° |
| C10 | C5 | C6 | C7 | 4.3° | 0.0° |
| C10 | C5 | C6 | H1 | 175.6° | 180.0° |
| C5 | C10 | C9 | H3 | 178.8° | 180.0° |
| C10 | C5 | N4 | H8 | 138.1° | 146.2° |
| N4 | C5 | C6 | C7 | 178.1° | 179.7° |
| N4 | C5 | C6 | H1 | 1.9° | 0.3° |
| N4 | C5 | C10 | H4 | 0.8° | 0.3° |
| C9 | C8 | C11 | O12 | 21.0° | 180.0° |
| C9 | C8 | C11 | C7 | 178.1° | 180.0° |
| C9 | C8 | C7 | C6 | 0.9° | 0.1° |
| C9 | C8 | C11 | N13 | 154.9° | 0.0° |
| C9 | C8 | C7 | H2 | 179.0° | 179.9° |
| C8 | C9 | C10 | H4 | 178.9° | 180.0° |
| C5 | C6 | C7 | C8 | 3.1° | 0.1° |
| C5 | C6 | C7 | H1 | 180.0° | 180.0° |
| C5 | C6 | C7 | H2 | 176.8° | 179.9° |
| C6 | C5 | C10 | H4 | 176.7° | 180.0° |
| C6 | C5 | N4 | H8 | 39.4° | 33.5° |
| O12 | C11 | C8 | N13 | 176.0° | 180.0° |
| O12 | C11 | C8 | C7 | 160.9° | 0.0° |
| O12 | C11 | N13 | C14 | 4.7° | 5.3° |
| O12 | C11 | N13 | H9 | 175.3° | 174.7° |
| C11 | C8 | C7 | C6 | 177.2° | 179.9° |
| C8 | C11 | N13 | C14 | 179.2° | 174.6° |
| C11 | C8 | C7 | H2 | 2.8° | 0.1° |
| C11 | C8 | C9 | H3 | 1.9° | 0.1° |
| C8 | C11 | N13 | H9 | 0.8° | 5.3° |
| C8 | C7 | C6 | H2 | 180.0° | 179.9° |
| C7 | C8 | C11 | N13 | 23.2° | 180.0° |
| C8 | C7 | C6 | H1 | 176.8° | 180.0° |
| C7 | C8 | C9 | H3 | 180.0° | 179.9° |
| C11 | N13 | C14 | C19 | 59.3° | 158.0° |
| C11 | N13 | C14 | H9 | 180.0° | 180.0° |
| C11 | N13 | C14 | C15 | 127.4° | 22.3° |
| C19 | C18 | C17 | H12 | 180.0° | 179.7° |
| C18 | C19 | C14 | N13 | 174.0° | 179.7° |
| C18 | C19 | C14 | C15 | 0.9° | 0.5° |
| C19 | C18 | C17 | C16 | 1.9° | 0.3° |
| C19 | C18 | C17 | H11 | 178.1° | 179.7° |
| C18 | C19 | N20 | H13 | 180.0° | 0.0° |
| C18 | C19 | N20 | H14 | 60.0° | 179.9° |
| C14 | C19 | C18 | C17 | 0.7° | 0.6° |
| C19 | C14 | N13 | C15 | 173.4° | 179.8° |
| C19 | C14 | C15 | C16 | 1.2° | 0.3° |
| C19 | C14 | N13 | H9 | 120.7° | 22.0° |
| C19 | C14 | C15 | H10 | 178.8° | 179.8° |
| C14 | C19 | C18 | H12 | 179.3° | 179.7° |
| C14 | C19 | N20 | H13 | 0.2° | 179.4° |
| C14 | C19 | N20 | H14 | 119.8° | 0.5° |
| C18 | C17 | C16 | H11 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 1.5° | 0.1° |
| C18 | C17 | C16 | C21 | 176.7° | 180.0° |
| N13 | C14 | C15 | C16 | 174.6° | 180.0° |
| N13 | C14 | C15 | H10 | 5.4° | 0.0° |
| C14 | C15 | C16 | C17 | 0.0° | 0.1° |
| C14 | C15 | C16 | H10 | 180.0° | 179.9° |
| C14 | C15 | C16 | C21 | 175.3° | 180.0° |
| C15 | C14 | N13 | H9 | 52.7° | 157.7° |
| C17 | C16 | C15 | C21 | 175.3° | 180.0° |
| C17 | C16 | C21 | C22 | 29.2° | 0.0° |
| C17 | C16 | C21 | S25 | 158.4° | 179.7° |
| C17 | C16 | C15 | H10 | 180.0° | 180.0° |
| C16 | C17 | C18 | H12 | 178.1° | 180.0° |
| C15 | C16 | C21 | C22 | 146.0° | 180.0° |
| C15 | C16 | C21 | S25 | 26.4° | 0.3° |
| C15 | C16 | C17 | H11 | 178.5° | 180.0° |
| C16 | C21 | C22 | S25 | 173.4° | 179.8° |
| C16 | C21 | C22 | C23 | 176.0° | 180.0° |
| C16 | C21 | S25 | C24 | 175.8° | 179.9° |
| C21 | C16 | C15 | H10 | 4.7° | 0.1° |
| C21 | C16 | C17 | H11 | 3.3° | 0.0° |
| C16 | C21 | C22 | H15 | 4.0° | 0.1° |
| C21 | C22 | C23 | H15 | 180.0° | 179.9° |
| C22 | C21 | S25 | C24 | 2.2° | 0.3° |
| C21 | C22 | C23 | C24 | 1.8° | 0.0° |
| C21 | C22 | C23 | H16 | 178.2° | 180.0° |
| S25 | C21 | C22 | C23 | 2.6° | 0.2° |
| C21 | S25 | C24 | C23 | 1.3° | 0.3° |
| S25 | C21 | C22 | H15 | 177.4° | 179.8° |
| C21 | S25 | C24 | H17 | 178.8° | 180.0° |
| C22 | C23 | C24 | S25 | 0.0° | 0.3° |
| C22 | C23 | C24 | H16 | 180.0° | 180.0° |
| C22 | C23 | C24 | H17 | 180.0° | 180.0° |
| S25 | C24 | C23 | H17 | 180.0° | 179.7° |
| S25 | C24 | C23 | H16 | 179.9° | 179.8° |
| C24 | C23 | C22 | H15 | 178.2° | 179.9° |
| H1 | C6 | C7 | H2 | 3.2° | 0.1° |
| H3 | C9 | C10 | H4 | 1.2° | 0.1° |
| H5 | C1 | H6 | H7 | 120.0° | 120.0° |
| H11 | C17 | C18 | H12 | 1.9° | 0.0° |
| H15 | C22 | C23 | H16 | 1.7° | 0.1° |
| H16 | C23 | C24 | H17 | 0.0° | 0.0° |
