81Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | O1 | sing | 1.43Å | 1.41Å | |
| C17 | C18 | sing | 1.53Å | 1.50Å | |
| O1 | C16 | sing | 1.43Å | 1.43Å | |
| C18 | N3 | sing | 1.47Å | 1.47Å | |
| N1 | N | sing | 1.40Å | 1.37Å | Aromatic |
| N1 | C2 | sing | 1.37Å | 1.36Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.37Å | 1.39Å | Aromatic |
| N | C | doub | 1.31Å | 1.33Å | Aromatic |
| C2 | C1 | sing | 1.41Å | 1.41Å | Aromatic |
| C16 | C15 | sing | 1.53Å | 1.52Å | |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| N3 | C15 | sing | 1.47Å | 1.47Å | |
| N3 | C13 | sing | 1.39Å | 1.40Å | |
| C14 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C | C1 | sing | 1.47Å | 1.43Å | Aromatic |
| C | C10 | sing | 1.48Å | 1.49Å | |
| C1 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | N2 | sing | 1.32Å | 1.35Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | O | sing | 1.36Å | 1.39Å | |
| C10 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| O | C7 | sing | 1.43Å | 1.46Å | |
| C9 | C7 | sing | 1.53Å | 1.49Å | |
| N2 | C12 | doub | 1.32Å | 1.34Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.53Å | 1.50Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| N1 | H | sing | 0.97Å | 1.00Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C17 | C18 | 110.7° | 109.3° |
| C17 | O1 | C16 | 109.8° | 113.7° |
| O1 | C17 | H18 | 109.2° | 109.5° |
| O1 | C17 | H19 | 109.1° | 109.5° |
| C17 | C18 | N3 | 110.0° | 109.2° |
| C17 | C18 | H20 | 109.4° | 109.5° |
| C17 | C18 | H21 | 109.4° | 109.5° |
| C18 | C17 | H18 | 109.2° | 109.5° |
| C18 | C17 | H19 | 109.2° | 109.5° |
| O1 | C16 | C15 | 112.1° | 109.3° |
| O1 | C16 | H17 | 108.8° | 109.5° |
| O1 | C16 | H16 | 108.8° | 109.5° |
| C18 | N3 | C15 | 109.8° | 110.8° |
| C18 | N3 | C13 | 120.3° | 111.0° |
| N3 | C18 | H20 | 109.3° | 109.5° |
| N3 | C18 | H21 | 109.3° | 109.6° |
| N | N1 | C2 | 112.0° | 109.2° |
| N1 | N | C | 106.1° | 110.0° |
| N | N1 | H | 124.0° | 125.4° |
| N1 | C2 | C3 | 132.0° | 133.5° |
| N1 | C2 | C1 | 106.3° | 106.9° |
| C2 | N1 | H | 124.0° | 125.4° |
| C2 | C3 | C4 | 118.6° | 120.0° |
| C3 | C2 | C1 | 121.7° | 119.6° |
| C2 | C3 | H1 | 120.7° | 120.0° |
| C3 | C4 | C5 | 120.2° | 120.8° |
| C3 | C4 | H2 | 119.9° | 119.6° |
| C4 | C3 | H1 | 120.7° | 120.0° |
| N | C | C1 | 110.7° | 107.5° |
| N | C | C10 | 121.3° | 126.2° |
| C2 | C1 | C | 104.9° | 106.3° |
| C2 | C1 | C6 | 119.2° | 119.8° |
| C16 | C15 | N3 | 110.9° | 109.3° |
| C15 | C16 | H17 | 108.8° | 109.5° |
| C15 | C16 | H16 | 108.8° | 109.5° |
| C16 | C15 | H15 | 109.1° | 109.5° |
| C16 | C15 | H14 | 109.1° | 109.5° |
| C4 | C5 | C6 | 121.2° | 120.3° |
| C4 | C5 | O | 113.7° | 119.8° |
| C5 | C4 | H2 | 119.9° | 119.6° |
| C15 | N3 | C13 | 119.2° | 111.0° |
| N3 | C15 | H15 | 109.1° | 109.6° |
| N3 | C15 | H14 | 109.1° | 109.5° |
| N3 | C13 | C14 | 121.0° | 119.6° |
| N3 | C13 | N2 | 116.6° | 119.7° |
| C13 | C14 | C10 | 118.7° | 118.9° |
| C14 | C13 | N2 | 122.4° | 120.7° |
| C13 | C14 | H13 | 120.6° | 120.5° |
| C14 | C10 | C | 120.0° | 120.9° |
| C14 | C10 | C11 | 119.0° | 118.3° |
| C10 | C14 | H13 | 120.6° | 120.5° |
| C1 | C | C10 | 128.0° | 126.2° |
| C | C1 | C6 | 135.9° | 133.9° |
| C | C10 | C11 | 121.0° | 120.8° |
| C1 | C6 | C5 | 119.0° | 119.5° |
| C1 | C6 | H3 | 120.5° | 120.2° |
| C13 | N2 | C12 | 117.6° | 122.0° |
| C6 | C5 | O | 125.1° | 119.9° |
| C5 | C6 | H3 | 120.5° | 120.2° |
| C5 | O | C7 | 120.8° | 117.0° |
| C10 | C11 | C12 | 118.5° | 119.2° |
| C10 | C11 | H11 | 120.7° | 120.5° |
| O | C7 | C9 | 109.3° | 109.5° |
| O | C7 | C8 | 107.0° | 109.5° |
| O | C7 | H4 | 109.5° | 109.4° |
| C9 | C7 | C8 | 113.0° | 109.5° |
| C7 | C9 | H9 | 109.5° | 109.5° |
| C7 | C9 | H10 | 109.5° | 109.5° |
| C7 | C9 | H8 | 109.4° | 109.4° |
| C9 | C7 | H4 | 109.1° | 109.5° |
| N2 | C12 | C11 | 123.7° | 120.9° |
| N2 | C12 | H12 | 118.1° | 119.5° |
| C11 | C12 | H12 | 118.1° | 119.6° |
| C12 | C11 | H11 | 120.7° | 120.4° |
| C8 | C7 | H4 | 108.9° | 109.5° |
| C7 | C8 | H6 | 109.5° | 109.5° |
| C7 | C8 | H7 | 109.4° | 109.4° |
| C7 | C8 | H5 | 109.4° | 109.5° |
| H9 | C9 | H10 | 109.5° | 109.5° |
| H9 | C9 | H8 | 109.5° | 109.5° |
| H10 | C9 | H8 | 109.5° | 109.5° |
| H6 | C8 | H7 | 109.5° | 109.5° |
| H6 | C8 | H5 | 109.5° | 109.5° |
| H7 | C8 | H5 | 109.5° | 109.5° |
| H20 | C18 | H21 | 109.5° | 109.5° |
| H18 | C17 | H19 | 109.5° | 109.6° |
| H17 | C16 | H16 | 109.5° | 109.6° |
| H15 | C15 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C17 | C18 | H18 | 120.2° | 119.9° |
| O1 | C17 | C18 | H19 | 120.2° | 119.9° |
| O1 | C17 | C18 | N3 | 60.8° | 56.8° |
| C17 | O1 | C16 | C15 | 58.0° | 58.6° |
| O1 | C17 | C18 | H20 | 179.1° | 63.1° |
| O1 | C17 | C18 | H21 | 59.2° | 176.8° |
| O1 | C17 | H18 | H19 | 119.4° | 120.1° |
| C17 | O1 | C16 | H17 | 178.4° | 178.5° |
| C17 | O1 | C16 | H16 | 62.4° | 61.3° |
| C18 | C17 | O1 | C16 | 61.0° | 58.6° |
| C17 | C18 | N3 | H20 | 120.1° | 119.9° |
| C17 | C18 | N3 | H21 | 120.1° | 119.9° |
| C17 | C18 | N3 | C15 | 56.0° | 58.6° |
| C17 | C18 | N3 | C13 | 159.9° | 177.6° |
| C17 | C18 | H20 | H21 | 119.8° | 120.1° |
| C18 | C17 | H18 | H19 | 119.5° | 120.1° |
| O1 | C16 | C15 | H17 | 120.4° | 119.9° |
| O1 | C16 | C15 | H16 | 120.4° | 119.9° |
| O1 | C16 | C15 | N3 | 54.4° | 56.8° |
| C16 | O1 | C17 | H18 | 59.1° | 178.6° |
| C16 | O1 | C17 | H19 | 178.8° | 61.3° |
| O1 | C16 | H17 | H16 | 118.8° | 120.1° |
| O1 | C16 | C15 | H15 | 65.9° | 176.8° |
| O1 | C16 | C15 | H14 | 174.6° | 63.1° |
| C18 | N3 | C15 | C16 | 52.8° | 58.6° |
| C18 | N3 | C15 | C13 | 144.6° | 123.8° |
| C18 | N3 | C13 | C14 | 3.9° | 56.3° |
| C18 | N3 | C13 | N2 | 173.9° | 123.6° |
| N3 | C18 | H20 | H21 | 119.7° | 120.2° |
| N3 | C18 | C17 | H18 | 59.4° | 176.8° |
| N3 | C18 | C17 | H19 | 179.0° | 63.1° |
| C18 | N3 | C15 | H15 | 67.4° | 178.6° |
| C18 | N3 | C15 | H14 | 173.1° | 61.3° |
| N | N1 | C2 | H | 180.0° | 180.0° |
| N | N1 | C2 | C3 | 179.5° | 180.0° |
| N | N1 | C2 | C1 | 0.1° | 0.0° |
| N1 | N | C | C1 | 0.3° | 0.0° |
| N1 | N | C | C10 | 179.2° | 180.0° |
| N1 | C2 | C3 | C1 | 179.3° | 180.0° |
| N1 | C2 | C3 | C4 | 177.8° | 180.0° |
| C2 | N1 | N | C | 0.2° | 0.0° |
| N1 | C2 | C1 | C | 0.1° | 0.0° |
| N1 | C2 | C1 | C6 | 179.0° | 180.0° |
| N1 | C2 | C3 | H1 | 2.2° | 0.0° |
| C2 | C3 | C4 | H1 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.6° | 0.0° |
| C3 | C2 | C1 | C | 179.4° | 180.0° |
| C3 | C2 | C1 | C6 | 0.4° | 0.0° |
| C2 | C3 | C4 | H2 | 179.4° | 179.9° |
| C3 | C2 | N1 | H | 0.5° | 0.1° |
| C4 | C3 | C2 | C1 | 1.5° | 0.0° |
| C3 | C4 | C5 | H2 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 1.5° | 0.0° |
| C3 | C4 | C5 | O | 177.1° | 179.8° |
| N | C | C1 | C2 | 0.2° | 0.0° |
| N | C | C10 | C14 | 37.1° | 34.7° |
| N | C | C1 | C10 | 179.5° | 180.0° |
| N | C | C1 | C6 | 178.9° | 180.0° |
| N | C | C10 | C11 | 145.5° | 145.0° |
| C | N | N1 | H | 179.8° | 180.0° |
| C2 | C1 | C | C6 | 178.7° | 180.0° |
| C2 | C1 | C | C10 | 179.3° | 180.0° |
| C2 | C1 | C6 | C5 | 1.6° | 0.0° |
| C1 | C2 | C3 | H1 | 178.5° | 180.0° |
| C1 | C2 | N1 | H | 179.9° | 180.0° |
| C2 | C1 | C6 | H3 | 178.4° | 179.7° |
| C16 | C15 | N3 | H15 | 120.2° | 120.0° |
| C16 | C15 | N3 | H14 | 120.2° | 119.9° |
| C16 | C15 | N3 | C13 | 162.5° | 177.6° |
| C15 | C16 | H17 | H16 | 118.8° | 120.1° |
| C16 | C15 | H15 | H14 | 119.3° | 120.1° |
| C4 | C5 | C6 | C1 | 2.6° | 0.0° |
| C4 | C5 | C6 | O | 178.5° | 179.8° |
| C4 | C5 | O | C7 | 169.6° | 5.2° |
| C5 | C4 | C3 | H1 | 179.4° | 180.0° |
| C4 | C5 | C6 | H3 | 177.4° | 179.7° |
| C15 | N3 | C13 | C14 | 144.8° | 180.0° |
| C15 | N3 | C13 | N2 | 33.0° | 0.1° |
| C15 | N3 | C18 | H20 | 176.1° | 61.3° |
| C15 | N3 | C18 | H21 | 64.1° | 178.5° |
| N3 | C15 | C16 | H17 | 174.8° | 176.7° |
| N3 | C15 | C16 | H16 | 66.0° | 63.1° |
| N3 | C15 | H15 | H14 | 119.4° | 120.1° |
| N3 | C13 | C14 | N2 | 177.6° | 179.9° |
| N3 | C13 | C14 | C10 | 176.9° | 180.0° |
| N3 | C13 | N2 | C12 | 177.4° | 180.0° |
| N3 | C13 | C14 | H13 | 3.1° | 0.0° |
| C13 | N3 | C18 | H20 | 39.8° | 62.5° |
| C13 | N3 | C18 | H21 | 80.1° | 57.7° |
| C13 | N3 | C15 | H15 | 77.2° | 57.6° |
| C13 | N3 | C15 | H14 | 42.3° | 62.5° |
| C13 | C14 | C10 | H13 | 180.0° | 179.9° |
| C13 | C14 | C10 | C | 176.8° | 180.0° |
| C13 | C14 | C10 | C11 | 0.7° | 0.2° |
| C14 | C13 | N2 | C12 | 0.3° | 0.1° |
| C14 | C10 | C | C1 | 143.5° | 145.2° |
| C14 | C10 | C | C11 | 177.4° | 179.8° |
| C10 | C14 | C13 | N2 | 0.7° | 0.1° |
| C14 | C10 | C11 | C12 | 0.3° | 0.5° |
| C14 | C10 | C11 | H11 | 179.7° | 179.7° |
| C | C1 | C6 | C5 | 177.0° | 180.0° |
| C1 | C | C10 | C11 | 33.9° | 35.0° |
| C | C1 | C6 | H3 | 3.1° | 0.3° |
| C10 | C | C1 | C6 | 0.6° | 0.0° |
| C | C10 | C11 | C12 | 177.2° | 179.7° |
| C | C10 | C14 | H13 | 3.2° | 0.1° |
| C | C10 | C11 | H11 | 2.8° | 0.0° |
| C1 | C6 | C5 | H3 | 180.0° | 179.6° |
| C1 | C6 | C5 | O | 175.9° | 179.8° |
| C13 | N2 | C12 | C11 | 0.1° | 0.3° |
| N2 | C13 | C14 | H13 | 179.3° | 180.0° |
| C13 | N2 | C12 | H12 | 179.9° | 180.0° |
| C6 | C5 | O | C7 | 9.0° | 174.6° |
| C6 | C5 | C4 | H2 | 178.5° | 179.9° |
| C5 | O | C7 | C9 | 87.7° | 84.8° |
| C5 | O | C7 | C8 | 149.6° | 155.2° |
| C5 | O | C7 | H4 | 31.7° | 35.2° |
| O | C5 | C4 | H2 | 2.9° | 0.3° |
| O | C5 | C6 | H3 | 4.1° | 0.1° |
| C10 | C11 | C12 | N2 | 0.1° | 0.6° |
| C10 | C11 | C12 | H11 | 180.0° | 179.7° |
| C11 | C10 | C14 | H13 | 179.4° | 179.7° |
| C10 | C11 | C12 | H12 | 179.9° | 179.7° |
| O | C7 | C9 | C8 | 119.1° | 120.0° |
| O | C7 | C9 | H4 | 119.6° | 119.9° |
| O | C7 | C8 | H4 | 118.2° | 119.9° |
| O | C7 | C9 | H9 | 180.0° | 180.0° |
| O | C7 | C9 | H10 | 60.0° | 59.9° |
| O | C7 | C9 | H8 | 60.0° | 60.0° |
| O | C7 | C8 | H6 | 180.0° | 60.0° |
| O | C7 | C8 | H7 | 60.0° | 60.0° |
| O | C7 | C8 | H5 | 60.0° | 179.9° |
| C9 | C7 | C8 | H4 | 121.4° | 120.1° |
| C7 | C9 | H9 | H10 | 120.0° | 120.0° |
| C7 | C9 | H9 | H8 | 120.0° | 120.0° |
| C7 | C9 | H10 | H8 | 120.0° | 120.0° |
| C9 | C7 | C8 | H6 | 59.6° | 60.0° |
| C9 | C7 | C8 | H7 | 179.6° | 180.0° |
| C9 | C7 | C8 | H5 | 60.4° | 60.0° |
| N2 | C12 | C11 | H12 | 180.0° | 179.7° |
| N2 | C12 | C11 | H11 | 179.9° | 179.7° |
| C8 | C7 | C9 | H9 | 60.9° | 60.0° |
| C8 | C7 | C9 | H10 | 59.1° | 180.0° |
| C8 | C7 | C9 | H8 | 179.1° | 60.0° |
| C7 | C8 | H6 | H7 | 120.0° | 120.0° |
| C7 | C8 | H6 | H5 | 120.0° | 120.0° |
| C7 | C8 | H7 | H5 | 120.0° | 120.0° |
| H9 | C9 | H10 | H8 | 120.0° | 120.0° |
| H9 | C9 | C7 | H4 | 60.4° | 60.1° |
| H10 | C9 | C7 | H4 | 179.6° | 60.0° |
| H8 | C9 | C7 | H4 | 59.6° | 180.0° |
| H4 | C7 | C8 | H6 | 61.8° | 179.9° |
| H4 | C7 | C8 | H7 | 58.2° | 59.9° |
| H4 | C7 | C8 | H5 | 178.2° | 60.0° |
| H6 | C8 | H7 | H5 | 120.0° | 120.0° |
| H2 | C4 | C3 | H1 | 0.6° | 0.0° |
| H12 | C12 | C11 | H11 | 0.1° | 0.0° |
| H20 | C18 | C17 | H18 | 60.7° | 56.9° |
| H20 | C18 | C17 | H19 | 58.9° | 177.0° |
| H21 | C18 | C17 | H18 | 179.4° | 63.2° |
| H21 | C18 | C17 | H19 | 60.9° | 56.9° |
| H17 | C16 | C15 | H15 | 54.5° | 63.3° |
| H17 | C16 | C15 | H14 | 65.0° | 56.8° |
| H16 | C16 | C15 | H15 | 173.7° | 56.9° |
| H16 | C16 | C15 | H14 | 54.2° | 177.0° |
