IAY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | O10 | sing | 1.43Å | 1.44Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| O10 | C9 | sing | 1.43Å | 1.44Å | |
| C12 | N7 | sing | 1.47Å | 1.48Å | |
| C9 | C8 | sing | 1.53Å | 1.54Å | |
| N7 | C8 | sing | 1.47Å | 1.49Å | |
| N7 | C1 | sing | 1.39Å | 1.41Å | |
| C2 | C1 | doub | 1.39Å | 1.44Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.42Å | Aromatic |
| C1 | N6 | sing | 1.32Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| N6 | C5 | doub | 1.33Å | 1.33Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.44Å | Aromatic |
| C5 | C13 | sing | 1.47Å | 1.47Å | |
| C14 | C13 | doub | 1.35Å | 1.47Å | |
| C14 | C15 | sing | 1.47Å | 1.50Å | |
| C20 | N16 | sing | 1.47Å | 1.44Å | |
| C15 | N16 | sing | 1.37Å | 1.44Å | Aromatic |
| C15 | N19 | doub | 1.32Å | 1.35Å | Aromatic |
| N16 | C17 | sing | 1.36Å | 1.39Å | Aromatic |
| N19 | C18 | sing | 1.34Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.36Å | 1.44Å | Aromatic |
| C18 | C21 | sing | 1.48Å | 1.47Å | |
| C21 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C26 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.41Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.08Å | 1.08Å | |
| C23 | H9 | sing | 1.08Å | 1.08Å | |
| C24 | H10 | sing | 1.08Å | 1.08Å | |
| C25 | H11 | sing | 1.08Å | 1.08Å | |
| C26 | H12 | sing | 1.08Å | 1.08Å | |
| C2 | H13 | sing | 1.08Å | 1.08Å | |
| C3 | H14 | sing | 1.08Å | 1.08Å | |
| C4 | H15 | sing | 1.08Å | 1.08Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O10 | C11 | C12 | 120.0° | 109.3° |
| C11 | O10 | C9 | 114.9° | 113.8° |
| O10 | C11 | H1 | 106.8° | 109.5° |
| O10 | C11 | H2 | 106.8° | 109.5° |
| C11 | C12 | N7 | 117.9° | 109.2° |
| C12 | C11 | H1 | 106.8° | 109.5° |
| C12 | C11 | H2 | 106.8° | 109.5° |
| C11 | C12 | H20 | 107.3° | 109.5° |
| C11 | C12 | H21 | 107.3° | 109.5° |
| O10 | C9 | C8 | 121.7° | 109.3° |
| O10 | C9 | H18 | 106.3° | 109.6° |
| O10 | C9 | H19 | 106.3° | 109.5° |
| C12 | N7 | C8 | 118.7° | 110.8° |
| C12 | N7 | C1 | 112.3° | 111.0° |
| N7 | C12 | H20 | 107.3° | 109.5° |
| N7 | C12 | H21 | 107.3° | 109.5° |
| C9 | C8 | N7 | 115.3° | 109.2° |
| C9 | C8 | H16 | 108.0° | 109.5° |
| C9 | C8 | H17 | 108.0° | 109.6° |
| C8 | C9 | H18 | 106.3° | 109.5° |
| C8 | C9 | H19 | 106.3° | 109.5° |
| C8 | N7 | C1 | 122.0° | 111.0° |
| N7 | C8 | H16 | 108.0° | 109.5° |
| N7 | C8 | H17 | 108.0° | 109.5° |
| N7 | C1 | C2 | 114.7° | 119.6° |
| N7 | C1 | N6 | 118.3° | 119.7° |
| C1 | C2 | C3 | 116.6° | 119.4° |
| C2 | C1 | N6 | 126.9° | 120.7° |
| C1 | C2 | H13 | 121.7° | 120.2° |
| C2 | C3 | C4 | 116.8° | 118.6° |
| C3 | C2 | H13 | 121.7° | 120.3° |
| C2 | C3 | H14 | 121.6° | 120.7° |
| C1 | N6 | C5 | 114.5° | 121.5° |
| C3 | C4 | C5 | 122.0° | 119.2° |
| C4 | C3 | H14 | 121.6° | 120.7° |
| C3 | C4 | H15 | 119.0° | 120.4° |
| N6 | C5 | C4 | 123.2° | 120.6° |
| N6 | C5 | C13 | 121.6° | 119.7° |
| C4 | C5 | C13 | 115.1° | 119.7° |
| C5 | C4 | H15 | 119.0° | 120.4° |
| C5 | C13 | C14 | 120.5° | 120.0° |
| C5 | C13 | H3 | 119.8° | 120.0° |
| C13 | C14 | C15 | 115.8° | 120.0° |
| C14 | C13 | H3 | 119.8° | 120.0° |
| C13 | C14 | H22 | 122.1° | 120.0° |
| C14 | C15 | N16 | 133.0° | 125.8° |
| C14 | C15 | N19 | 117.0° | 125.7° |
| C15 | C14 | H22 | 122.1° | 120.0° |
| C20 | N16 | C15 | 128.8° | 126.4° |
| C20 | N16 | C17 | 124.4° | 126.4° |
| N16 | C20 | H5 | 109.5° | 109.5° |
| N16 | C20 | H6 | 109.5° | 109.4° |
| N16 | C20 | H7 | 109.5° | 109.5° |
| N16 | C15 | N19 | 110.0° | 108.5° |
| C15 | N16 | C17 | 106.8° | 107.3° |
| C15 | N19 | C18 | 107.7° | 109.1° |
| N16 | C17 | C18 | 105.8° | 107.0° |
| N16 | C17 | H4 | 127.1° | 126.6° |
| N19 | C18 | C17 | 109.7° | 108.1° |
| N19 | C18 | C21 | 119.7° | 125.9° |
| C17 | C18 | C21 | 130.3° | 125.9° |
| C18 | C17 | H4 | 127.1° | 126.4° |
| C18 | C21 | C22 | 121.7° | 120.1° |
| C18 | C21 | C26 | 119.7° | 120.1° |
| C22 | C21 | C26 | 118.4° | 119.8° |
| C21 | C22 | C23 | 122.3° | 119.9° |
| C21 | C22 | H8 | 118.9° | 120.0° |
| C21 | C26 | C25 | 119.0° | 119.8° |
| C21 | C26 | H12 | 120.5° | 120.1° |
| C22 | C23 | C24 | 119.7° | 120.2° |
| C23 | C22 | H8 | 118.9° | 120.1° |
| C22 | C23 | H9 | 120.2° | 120.0° |
| C26 | C25 | C24 | 122.2° | 120.2° |
| C26 | C25 | H11 | 118.9° | 119.9° |
| C25 | C26 | H12 | 120.5° | 120.1° |
| C23 | C24 | C25 | 118.2° | 120.2° |
| C24 | C23 | H9 | 120.2° | 119.9° |
| C23 | C24 | H10 | 120.9° | 119.9° |
| C25 | C24 | H10 | 120.9° | 119.9° |
| C24 | C25 | H11 | 118.9° | 119.9° |
| H1 | C11 | H2 | 109.5° | 109.6° |
| H5 | C20 | H6 | 109.5° | 109.5° |
| H5 | C20 | H7 | 109.5° | 109.5° |
| H6 | C20 | H7 | 109.4° | 109.5° |
| H16 | C8 | H17 | 109.5° | 109.5° |
| H18 | C9 | H19 | 109.5° | 109.5° |
| H20 | C12 | H21 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O10 | C11 | C12 | H1 | 121.5° | 119.9° |
| O10 | C11 | C12 | H2 | 121.5° | 120.0° |
| O10 | C11 | C12 | N7 | 24.4° | 56.8° |
| C11 | O10 | C9 | C8 | 34.2° | 58.7° |
| O10 | C11 | H1 | H2 | 115.2° | 120.2° |
| C11 | O10 | C9 | H18 | 155.9° | 178.6° |
| C11 | O10 | C9 | H19 | 87.5° | 61.2° |
| O10 | C11 | C12 | H20 | 145.6° | 63.0° |
| O10 | C11 | C12 | H21 | 96.8° | 176.8° |
| C12 | C11 | O10 | C9 | 31.0° | 58.7° |
| C11 | C12 | N7 | H20 | 121.2° | 119.9° |
| C11 | C12 | N7 | H21 | 121.2° | 120.0° |
| C11 | C12 | N7 | C8 | 18.9° | 58.6° |
| C11 | C12 | N7 | C1 | 132.6° | 177.6° |
| C12 | C11 | H1 | H2 | 115.3° | 120.1° |
| C11 | C12 | H20 | H21 | 116.2° | 120.1° |
| O10 | C9 | C8 | H18 | 121.7° | 120.0° |
| O10 | C9 | C8 | H19 | 121.7° | 119.9° |
| O10 | C9 | C8 | N7 | 29.3° | 56.8° |
| C9 | O10 | C11 | H1 | 90.5° | 178.6° |
| C9 | O10 | C11 | H2 | 152.5° | 61.2° |
| O10 | C9 | C8 | H16 | 91.6° | 63.1° |
| O10 | C9 | C8 | H17 | 150.1° | 176.8° |
| O10 | C9 | H18 | H19 | 114.5° | 120.2° |
| C12 | N7 | C8 | C9 | 20.7° | 58.6° |
| C12 | N7 | C8 | C1 | 148.6° | 123.8° |
| C12 | N7 | C1 | C2 | 5.8° | 56.6° |
| C12 | N7 | C1 | N6 | 170.3° | 123.7° |
| N7 | C12 | C11 | H1 | 97.1° | 176.8° |
| N7 | C12 | C11 | H2 | 145.8° | 63.1° |
| C12 | N7 | C8 | H16 | 100.2° | 61.3° |
| C12 | N7 | C8 | H17 | 141.5° | 178.6° |
| N7 | C12 | H20 | H21 | 116.1° | 120.2° |
| C9 | C8 | N7 | H16 | 120.9° | 119.9° |
| C9 | C8 | N7 | H17 | 120.8° | 120.0° |
| C9 | C8 | N7 | C1 | 128.0° | 177.6° |
| C9 | C8 | H16 | H17 | 117.4° | 120.1° |
| C8 | C9 | H18 | H19 | 114.5° | 120.0° |
| C8 | N7 | C1 | C2 | 144.7° | 179.7° |
| C8 | N7 | C1 | N6 | 39.3° | 0.0° |
| N7 | C8 | H16 | H17 | 117.4° | 120.1° |
| N7 | C8 | C9 | H18 | 151.0° | 176.8° |
| N7 | C8 | C9 | H19 | 92.4° | 63.1° |
| C8 | N7 | C12 | H20 | 140.1° | 61.2° |
| C8 | N7 | C12 | H21 | 102.3° | 178.6° |
| N7 | C1 | C2 | N6 | 175.7° | 179.7° |
| N7 | C1 | C2 | C3 | 176.1° | 179.7° |
| N7 | C1 | N6 | C5 | 177.3° | 179.7° |
| N7 | C1 | C2 | H13 | 3.9° | 0.3° |
| C1 | N7 | C8 | H16 | 111.2° | 62.5° |
| C1 | N7 | C8 | H17 | 7.1° | 57.6° |
| C1 | N7 | C12 | H20 | 11.4° | 62.5° |
| C1 | N7 | C12 | H21 | 106.2° | 57.7° |
| C1 | C2 | C3 | H13 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.4° | 0.0° |
| C2 | C1 | N6 | C5 | 1.8° | 0.0° |
| C1 | C2 | C3 | H14 | 179.6° | 180.0° |
| C3 | C2 | C1 | N6 | 0.5° | 0.0° |
| C2 | C3 | C4 | H14 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.8° | 0.0° |
| C2 | C3 | C4 | H15 | 178.3° | 179.9° |
| C1 | N6 | C5 | C4 | 3.1° | 0.0° |
| C1 | N6 | C5 | C13 | 178.7° | 180.0° |
| N6 | C1 | C2 | H13 | 179.6° | 180.0° |
| C3 | C4 | C5 | N6 | 3.3° | 0.0° |
| C3 | C4 | C5 | H15 | 180.0° | 179.9° |
| C3 | C4 | C5 | C13 | 179.1° | 180.0° |
| C4 | C3 | C2 | H13 | 179.6° | 180.0° |
| N6 | C5 | C4 | C13 | 175.8° | 180.0° |
| N6 | C5 | C13 | C14 | 50.9° | 0.0° |
| N6 | C5 | C13 | H3 | 129.1° | 180.0° |
| N6 | C5 | C4 | H15 | 176.7° | 179.9° |
| C4 | C5 | C13 | C14 | 125.0° | 180.0° |
| C4 | C5 | C13 | H3 | 55.0° | 0.0° |
| C5 | C4 | C3 | H14 | 178.3° | 180.0° |
| C5 | C13 | C14 | H3 | 180.0° | 180.0° |
| C5 | C13 | C14 | C15 | 161.4° | 180.0° |
| C13 | C5 | C4 | H15 | 0.9° | 0.1° |
| C5 | C13 | C14 | H22 | 18.6° | 0.0° |
| C13 | C14 | C15 | H22 | 180.0° | 180.0° |
| C13 | C14 | C15 | N16 | 86.3° | 180.0° |
| C13 | C14 | C15 | N19 | 91.7° | 0.3° |
| C14 | C15 | N16 | C20 | 1.5° | 0.2° |
| C14 | C15 | N16 | N19 | 178.1° | 179.8° |
| C14 | C15 | N16 | C17 | 178.7° | 179.7° |
| C14 | C15 | N19 | C18 | 180.0° | 179.8° |
| C15 | C14 | C13 | H3 | 18.6° | 0.0° |
| C20 | N16 | C15 | C17 | 177.2° | 180.0° |
| C20 | N16 | C15 | N19 | 176.6° | 180.0° |
| C20 | N16 | C17 | C18 | 178.0° | 180.0° |
| C20 | N16 | C17 | H4 | 2.0° | 0.0° |
| N16 | C20 | H5 | H6 | 120.0° | 120.0° |
| N16 | C20 | H5 | H7 | 120.0° | 120.0° |
| N16 | C20 | H6 | H7 | 120.0° | 120.0° |
| N16 | C15 | N19 | C18 | 1.6° | 0.0° |
| C15 | N16 | C17 | C18 | 0.6° | 0.0° |
| C15 | N16 | C17 | H4 | 179.4° | 180.0° |
| C15 | N16 | C20 | H5 | 180.0° | 90.0° |
| C15 | N16 | C20 | H6 | 60.0° | 150.0° |
| C15 | N16 | C20 | H7 | 60.0° | 30.1° |
| N16 | C15 | C14 | H22 | 93.7° | 0.0° |
| N19 | C15 | N16 | C17 | 0.6° | 0.0° |
| C15 | N19 | C18 | C17 | 2.0° | 0.0° |
| C15 | N19 | C18 | C21 | 177.0° | 180.0° |
| N19 | C15 | C14 | H22 | 88.3° | 179.7° |
| N16 | C17 | C18 | N19 | 1.6° | 0.0° |
| N16 | C17 | C18 | H4 | 180.0° | 180.0° |
| N16 | C17 | C18 | C21 | 175.9° | 180.0° |
| C17 | N16 | C20 | H5 | 3.2° | 90.0° |
| C17 | N16 | C20 | H6 | 116.8° | 30.0° |
| C17 | N16 | C20 | H7 | 123.2° | 150.0° |
| N19 | C18 | C17 | C21 | 174.3° | 180.0° |
| N19 | C18 | C21 | C22 | 0.0° | 0.1° |
| N19 | C18 | C21 | C26 | 174.7° | 179.7° |
| N19 | C18 | C17 | H4 | 178.4° | 180.0° |
| C17 | C18 | C21 | C22 | 173.8° | 180.0° |
| C17 | C18 | C21 | C26 | 0.9° | 0.3° |
| C18 | C21 | C22 | C26 | 174.8° | 179.6° |
| C18 | C21 | C22 | C23 | 177.0° | 180.0° |
| C18 | C21 | C26 | C25 | 177.7° | 179.7° |
| C21 | C18 | C17 | H4 | 4.1° | 0.0° |
| C18 | C21 | C22 | H8 | 3.0° | 0.1° |
| C18 | C21 | C26 | H12 | 2.2° | 0.0° |
| C21 | C22 | C23 | H8 | 180.0° | 179.9° |
| C22 | C21 | C26 | C25 | 2.9° | 0.6° |
| C21 | C22 | C23 | C24 | 2.3° | 0.0° |
| C21 | C22 | C23 | H9 | 177.7° | 179.9° |
| C22 | C21 | C26 | H12 | 177.1° | 179.7° |
| C26 | C21 | C22 | C23 | 2.2° | 0.3° |
| C21 | C26 | C25 | H12 | 180.0° | 179.7° |
| C21 | C26 | C25 | C24 | 3.9° | 0.5° |
| C26 | C21 | C22 | H8 | 177.8° | 179.7° |
| C21 | C26 | C25 | H11 | 176.1° | 179.6° |
| C22 | C23 | C24 | H9 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 3.1° | 0.1° |
| C22 | C23 | C24 | H10 | 176.9° | 180.0° |
| C26 | C25 | C24 | C23 | 3.9° | 0.2° |
| C26 | C25 | C24 | H11 | 180.0° | 179.8° |
| C26 | C25 | C24 | H10 | 176.1° | 179.7° |
| C23 | C24 | C25 | H10 | 180.0° | 179.9° |
| C24 | C23 | C22 | H8 | 177.7° | 179.9° |
| C23 | C24 | C25 | H11 | 176.0° | 180.0° |
| C25 | C24 | C23 | H9 | 176.9° | 180.0° |
| C24 | C25 | C26 | H12 | 176.1° | 179.8° |
| H1 | C11 | C12 | H20 | 24.1° | 56.9° |
| H1 | C11 | C12 | H21 | 141.7° | 63.3° |
| H2 | C11 | C12 | H20 | 93.0° | 177.0° |
| H2 | C11 | C12 | H21 | 24.6° | 56.8° |
| H3 | C13 | C14 | H22 | 161.4° | 180.0° |
| H5 | C20 | H6 | H7 | 120.0° | 120.0° |
| H8 | C22 | C23 | H9 | 2.3° | 0.0° |
| H9 | C23 | C24 | H10 | 3.1° | 0.1° |
| H10 | C24 | C25 | H11 | 4.0° | 0.1° |
| H11 | C25 | C26 | H12 | 3.9° | 0.1° |
| H13 | C2 | C3 | H14 | 0.4° | 0.0° |
| H14 | C3 | C4 | H15 | 1.7° | 0.1° |
| H16 | C8 | C9 | H18 | 30.2° | 56.9° |
| H16 | C8 | C9 | H19 | 146.8° | 177.0° |
| H17 | C8 | C9 | H18 | 88.1° | 63.2° |
| H17 | C8 | C9 | H19 | 28.5° | 56.8° |
