2YY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O21 | C20 | doub | 1.21Å | 1.25Å | |
| O27 | C20 | sing | 1.35Å | 1.25Å | |
| C20 | C19 | sing | 1.48Å | 1.50Å | |
| C19 | C22 | doub | 1.40Å | 1.39Å | Aromatic |
| C19 | C26 | sing | 1.40Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C17 | sing | 1.51Å | 1.51Å | |
| C17 | C16 | sing | 1.53Å | 1.52Å | |
| C16 | N15 | sing | 1.46Å | 1.46Å | |
| N15 | C14 | sing | 1.38Å | 1.35Å | |
| C14 | N13 | doub | 1.31Å | 1.34Å | Aromatic |
| C14 | N12 | sing | 1.36Å | 1.33Å | Aromatic |
| N13 | C4 | sing | 1.36Å | 1.36Å | Aromatic |
| N12 | C3 | sing | 1.39Å | 1.36Å | Aromatic |
| C4 | C3 | doub | 1.41Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.42Å | 1.40Å | Aromatic |
| C6 | N8 | sing | 1.36Å | 1.36Å | |
| C1 | C7 | sing | 1.47Å | 1.48Å | |
| N8 | C9 | doub | 1.31Å | 1.35Å | |
| C7 | O18 | doub | 1.22Å | 1.25Å | |
| C7 | N11 | sing | 1.35Å | 1.34Å | |
| C9 | N11 | sing | 1.37Å | 1.34Å | |
| C9 | N10 | sing | 1.37Å | 1.34Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| N10 | H4 | sing | 0.97Å | 1.00Å | |
| N10 | H5 | sing | 0.97Å | 1.00Å | |
| N12 | H6 | sing | 0.97Å | 1.00Å | |
| N15 | H8 | sing | 0.97Å | 1.00Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.08Å | 1.08Å | |
| C23 | H14 | sing | 1.08Å | 1.08Å | |
| C25 | H15 | sing | 1.08Å | 1.08Å | |
| C26 | H16 | sing | 1.08Å | 1.08Å | |
| O27 | H17 | sing | 0.97Å | 0.95Å | |
| N11 | H3 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O21 | C20 | O27 | 122.6° | 120.0° |
| O21 | C20 | C19 | 118.3° | 120.0° |
| O27 | C20 | C19 | 119.1° | 120.0° |
| C20 | O27 | H17 | 109.5° | 117.0° |
| C20 | C19 | C22 | 119.4° | 120.1° |
| C20 | C19 | C26 | 120.5° | 120.1° |
| C22 | C19 | C26 | 120.1° | 119.7° |
| C19 | C22 | C23 | 120.0° | 119.8° |
| C19 | C22 | H13 | 120.0° | 120.1° |
| C19 | C26 | C25 | 119.8° | 119.8° |
| C19 | C26 | H16 | 120.1° | 120.1° |
| C22 | C23 | C24 | 119.9° | 120.2° |
| C23 | C22 | H13 | 120.0° | 120.1° |
| C22 | C23 | H14 | 120.0° | 119.9° |
| C26 | C25 | C24 | 120.0° | 120.2° |
| C26 | C25 | H15 | 120.0° | 119.9° |
| C25 | C26 | H16 | 120.1° | 120.1° |
| C23 | C24 | C25 | 120.1° | 120.3° |
| C23 | C24 | C17 | 119.7° | 119.8° |
| C24 | C23 | H14 | 120.0° | 119.9° |
| C25 | C24 | C17 | 120.2° | 119.9° |
| C24 | C25 | H15 | 120.0° | 119.9° |
| C24 | C17 | C16 | 115.6° | 109.5° |
| C24 | C17 | H11 | 107.9° | 109.4° |
| C24 | C17 | H12 | 107.9° | 109.4° |
| C17 | C16 | N15 | 109.6° | 109.5° |
| C17 | C16 | H9 | 109.4° | 109.5° |
| C17 | C16 | H10 | 109.5° | 109.5° |
| C16 | C17 | H11 | 107.9° | 109.5° |
| C16 | C17 | H12 | 107.9° | 109.5° |
| C16 | N15 | C14 | 123.0° | 120.0° |
| C16 | N15 | H8 | 106.0° | 120.0° |
| N15 | C16 | H9 | 109.4° | 109.4° |
| N15 | C16 | H10 | 109.4° | 109.5° |
| N15 | C14 | N13 | 124.3° | 125.0° |
| N15 | C14 | N12 | 121.2° | 124.9° |
| C14 | N15 | H8 | 106.0° | 119.9° |
| N13 | C14 | N12 | 114.4° | 110.1° |
| C14 | N13 | C4 | 104.6° | 109.7° |
| C14 | N12 | C3 | 104.8° | 107.2° |
| C14 | N12 | H6 | 127.6° | 126.5° |
| N13 | C4 | C3 | 108.1° | 107.0° |
| N13 | C4 | C5 | 131.1° | 132.8° |
| N12 | C3 | C4 | 108.1° | 106.0° |
| N12 | C3 | C2 | 131.6° | 133.5° |
| C3 | N12 | H6 | 127.6° | 126.4° |
| C3 | C4 | C5 | 120.8° | 120.2° |
| C4 | C3 | C2 | 120.3° | 120.5° |
| C4 | C5 | C6 | 118.7° | 119.6° |
| C4 | C5 | H2 | 120.7° | 120.2° |
| C3 | C2 | C1 | 118.7° | 119.5° |
| C3 | C2 | H1 | 120.7° | 120.2° |
| C5 | C6 | C1 | 120.1° | 119.8° |
| C5 | C6 | N8 | 120.6° | 121.2° |
| C6 | C5 | H2 | 120.7° | 120.2° |
| C2 | C1 | C6 | 121.4° | 120.4° |
| C2 | C1 | C7 | 120.1° | 121.5° |
| C1 | C2 | H1 | 120.7° | 120.3° |
| C1 | C6 | N8 | 119.3° | 119.0° |
| C6 | C1 | C7 | 118.5° | 118.1° |
| C6 | N8 | C9 | 120.9° | 121.5° |
| C1 | C7 | O18 | 123.0° | 121.2° |
| C1 | C7 | N11 | 117.2° | 117.7° |
| N8 | C9 | N11 | 122.0° | 123.1° |
| N8 | C9 | N10 | 118.7° | 118.4° |
| O18 | C7 | N11 | 119.8° | 121.2° |
| C7 | N11 | C9 | 122.2° | 120.6° |
| C7 | N11 | H3 | 118.9° | 119.7° |
| N11 | C9 | N10 | 119.4° | 118.5° |
| C9 | N11 | H3 | 118.9° | 119.7° |
| C9 | N10 | H4 | 120.0° | 120.0° |
| C9 | N10 | H5 | 120.0° | 119.9° |
| H4 | N10 | H5 | 120.0° | 120.0° |
| H9 | C16 | H10 | 109.5° | 109.5° |
| H11 | C17 | H12 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O21 | C20 | O27 | C19 | 178.5° | 180.0° |
| O21 | C20 | C19 | C22 | 20.6° | 0.0° |
| O21 | C20 | C19 | C26 | 157.9° | 179.7° |
| O21 | C20 | O27 | H17 | 0.0° | 0.0° |
| O27 | C20 | C19 | C22 | 160.8° | 180.0° |
| O27 | C20 | C19 | C26 | 20.7° | 0.3° |
| C20 | C19 | C22 | C26 | 178.6° | 179.7° |
| C20 | C19 | C22 | C23 | 179.2° | 179.7° |
| C20 | C19 | C26 | C25 | 179.2° | 179.8° |
| C20 | C19 | C22 | H13 | 0.8° | 0.3° |
| C20 | C19 | C26 | H16 | 0.8° | 0.3° |
| C19 | C20 | O27 | H17 | 178.6° | 179.9° |
| C19 | C22 | C23 | H13 | 180.0° | 180.0° |
| C22 | C19 | C26 | C25 | 0.6° | 0.0° |
| C19 | C22 | C23 | C24 | 0.2° | 0.0° |
| C19 | C22 | C23 | H14 | 179.8° | 179.9° |
| C22 | C19 | C26 | H16 | 179.4° | 180.0° |
| C26 | C19 | C22 | C23 | 0.6° | 0.0° |
| C19 | C26 | C25 | H16 | 180.0° | 180.0° |
| C19 | C26 | C25 | C24 | 0.2° | 0.1° |
| C26 | C19 | C22 | H13 | 179.4° | 180.0° |
| C19 | C26 | C25 | H15 | 179.8° | 180.0° |
| C22 | C23 | C24 | H14 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 1.0° | 0.0° |
| C22 | C23 | C24 | C17 | 178.8° | 180.0° |
| C26 | C25 | C24 | C23 | 1.0° | 0.0° |
| C26 | C25 | C24 | H15 | 180.0° | 179.9° |
| C26 | C25 | C24 | C17 | 178.8° | 179.9° |
| C23 | C24 | C25 | C17 | 177.8° | 180.0° |
| C23 | C24 | C17 | C16 | 83.6° | 90.0° |
| C23 | C24 | C17 | H11 | 37.3° | 30.1° |
| C23 | C24 | C17 | H12 | 155.5° | 150.0° |
| C24 | C23 | C22 | H13 | 179.8° | 180.0° |
| C23 | C24 | C25 | H15 | 178.9° | 180.0° |
| C25 | C24 | C17 | C16 | 98.6° | 90.0° |
| C25 | C24 | C17 | H11 | 140.5° | 150.0° |
| C25 | C24 | C17 | H12 | 22.3° | 30.1° |
| C25 | C24 | C23 | H14 | 178.9° | 179.9° |
| C24 | C25 | C26 | H16 | 179.8° | 180.0° |
| C24 | C17 | C16 | H11 | 120.9° | 120.0° |
| C24 | C17 | C16 | H12 | 120.9° | 120.0° |
| C24 | C17 | C16 | N15 | 165.4° | 180.0° |
| C24 | C17 | C16 | H9 | 74.5° | 60.0° |
| C24 | C17 | C16 | H10 | 45.4° | 60.0° |
| C24 | C17 | H11 | H12 | 117.2° | 119.9° |
| C17 | C24 | C23 | H14 | 1.2° | 0.1° |
| C17 | C24 | C25 | H15 | 1.2° | 0.0° |
| C17 | C16 | N15 | H9 | 120.0° | 120.0° |
| C17 | C16 | N15 | H10 | 120.0° | 120.0° |
| C17 | C16 | N15 | C14 | 153.9° | 180.0° |
| C17 | C16 | N15 | H8 | 84.3° | 0.0° |
| C17 | C16 | H9 | H10 | 120.0° | 120.0° |
| C16 | C17 | H11 | H12 | 117.2° | 120.0° |
| C16 | N15 | C14 | H8 | 121.8° | 180.0° |
| C16 | N15 | C14 | N13 | 16.1° | 180.0° |
| C16 | N15 | C14 | N12 | 162.8° | 0.0° |
| N15 | C16 | H9 | H10 | 119.9° | 120.0° |
| N15 | C16 | C17 | H11 | 44.5° | 60.0° |
| N15 | C16 | C17 | H12 | 73.7° | 60.0° |
| N15 | C14 | N13 | N12 | 179.0° | 180.0° |
| N15 | C14 | N13 | C4 | 179.5° | 180.0° |
| N15 | C14 | N12 | C3 | 179.6° | 180.0° |
| N15 | C14 | N12 | H6 | 0.4° | 0.0° |
| C14 | N15 | C16 | H9 | 33.9° | 60.0° |
| C14 | N15 | C16 | H10 | 86.1° | 60.0° |
| N13 | C14 | N12 | C3 | 0.6° | 0.0° |
| C14 | N13 | C4 | C3 | 1.7° | 0.0° |
| C14 | N13 | C4 | C5 | 179.5° | 180.0° |
| N13 | C14 | N12 | H6 | 179.4° | 180.0° |
| N13 | C14 | N15 | H8 | 105.7° | 0.0° |
| N12 | C14 | N13 | C4 | 1.5° | 0.0° |
| C14 | N12 | C3 | H6 | 180.0° | 180.0° |
| C14 | N12 | C3 | C4 | 0.6° | 0.0° |
| C14 | N12 | C3 | C2 | 179.3° | 180.0° |
| N12 | C14 | N15 | H8 | 75.3° | 180.0° |
| N13 | C4 | C3 | N12 | 1.5° | 0.0° |
| N13 | C4 | C3 | C5 | 178.0° | 180.0° |
| N13 | C4 | C3 | C2 | 178.4° | 180.0° |
| N13 | C4 | C5 | C6 | 177.4° | 179.7° |
| N13 | C4 | C5 | H2 | 2.6° | 0.0° |
| N12 | C3 | C4 | C2 | 179.9° | 180.0° |
| N12 | C3 | C4 | C5 | 179.5° | 180.0° |
| N12 | C3 | C2 | C1 | 178.4° | 180.0° |
| N12 | C3 | C2 | H1 | 1.6° | 0.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.3° |
| C4 | C3 | C2 | C1 | 1.4° | 0.0° |
| C4 | C3 | C2 | H1 | 178.6° | 180.0° |
| C3 | C4 | C5 | H2 | 179.9° | 180.0° |
| C4 | C3 | N12 | H6 | 179.4° | 180.0° |
| C5 | C4 | C3 | C2 | 0.4° | 0.1° |
| C4 | C5 | C6 | H2 | 180.0° | 179.7° |
| C4 | C5 | C6 | C1 | 0.5° | 0.6° |
| C4 | C5 | C6 | N8 | 179.1° | 180.0° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 2.0° | 0.2° |
| C3 | C2 | C1 | C7 | 178.2° | 180.0° |
| C2 | C3 | N12 | H6 | 0.7° | 0.0° |
| C5 | C6 | C1 | C2 | 1.6° | 0.5° |
| C5 | C6 | C1 | N8 | 178.7° | 179.5° |
| C5 | C6 | C1 | C7 | 178.6° | 179.7° |
| C5 | C6 | N8 | C9 | 177.5° | 180.0° |
| C2 | C1 | C6 | C7 | 179.8° | 179.8° |
| C2 | C1 | C6 | N8 | 179.7° | 180.0° |
| C2 | C1 | C7 | O18 | 0.0° | 0.0° |
| C2 | C1 | C7 | N11 | 178.2° | 180.0° |
| C1 | C6 | N8 | C9 | 1.2° | 0.5° |
| C6 | C1 | C7 | O18 | 179.7° | 179.7° |
| C6 | C1 | C7 | N11 | 2.0° | 0.2° |
| C6 | C1 | C2 | H1 | 178.0° | 179.7° |
| C1 | C6 | C5 | H2 | 179.5° | 179.7° |
| N8 | C6 | C1 | C7 | 0.0° | 0.2° |
| C6 | N8 | C9 | N11 | 0.2° | 0.8° |
| C6 | N8 | C9 | N10 | 178.4° | 179.9° |
| N8 | C6 | C5 | H2 | 0.8° | 0.3° |
| C1 | C7 | O18 | N11 | 178.2° | 179.9° |
| C1 | C7 | N11 | C9 | 3.1° | 0.4° |
| C7 | C1 | C2 | H1 | 1.8° | 0.0° |
| C1 | C7 | N11 | H3 | 176.9° | 180.0° |
| N8 | C9 | N11 | C7 | 2.1° | 0.8° |
| N8 | C9 | N11 | N10 | 178.6° | 179.3° |
| N8 | C9 | N10 | H4 | 0.0° | 0.1° |
| N8 | C9 | N10 | H5 | 180.0° | 180.0° |
| N8 | C9 | N11 | H3 | 177.9° | 179.7° |
| O18 | C7 | N11 | C9 | 178.6° | 179.5° |
| O18 | C7 | N11 | H3 | 1.4° | 0.1° |
| C7 | N11 | C9 | H3 | 180.0° | 179.6° |
| C7 | N11 | C9 | N10 | 179.3° | 180.0° |
| N11 | C9 | N10 | H4 | 178.7° | 179.2° |
| N11 | C9 | N10 | H5 | 1.4° | 0.7° |
| C9 | N10 | H4 | H5 | 180.0° | 179.9° |
| N10 | C9 | N11 | H3 | 0.7° | 0.4° |
| H8 | N15 | C16 | H9 | 155.7° | 120.0° |
| H8 | N15 | C16 | H10 | 35.8° | 120.0° |
| H9 | C16 | C17 | H11 | 164.5° | 180.0° |
| H9 | C16 | C17 | H12 | 46.4° | 60.0° |
| H10 | C16 | C17 | H11 | 75.5° | 60.0° |
| H10 | C16 | C17 | H12 | 166.3° | 180.0° |
| H13 | C22 | C23 | H14 | 0.2° | 0.1° |
| H15 | C25 | C26 | H16 | 0.2° | 0.0° |
