YTD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C12 | sing | 1.43Å | 1.42Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C2 | C1 | sing | 1.50Å | 1.50Å | |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C12 | C10 | sing | 1.53Å | 1.54Å | |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.51Å | 1.51Å | |
| C9 | N1 | sing | 1.47Å | 1.47Å | |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | O1 | doub | 1.21Å | 1.22Å | |
| C1 | N | sing | 1.35Å | 1.37Å | |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | N1 | sing | 1.47Å | 1.48Å | |
| C10 | C19 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | N | sing | 1.40Å | 1.41Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| N | C | sing | 1.47Å | 1.46Å | |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| O | H10 | sing | 0.97Å | 0.95Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C15 | H16 | sing | 1.08Å | 1.08Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| C17 | H18 | sing | 1.08Å | 1.08Å | |
| C18 | H19 | sing | 1.08Å | 1.08Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C20 | H23 | sing | 1.08Å | 1.08Å | |
| C9 | H24 | sing | 1.09Å | 1.10Å | |
| C9 | H25 | sing | 1.09Å | 1.10Å | |
| N1 | H26 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C12 | C13 | 110.3° | 109.5° |
| O | C12 | C10 | 105.2° | 109.5° |
| C12 | O | H10 | 109.5° | 114.0° |
| O | C12 | H14 | 109.6° | 109.5° |
| C3 | C2 | C1 | 111.8° | 109.9° |
| C2 | C3 | C4 | 110.9° | 109.6° |
| C3 | C2 | H1 | 108.9° | 109.4° |
| C3 | C2 | H2 | 108.9° | 109.4° |
| C2 | C3 | H3 | 109.1° | 109.5° |
| C2 | C3 | H4 | 109.1° | 109.4° |
| C2 | C1 | O1 | 121.2° | 119.6° |
| C2 | C1 | N | 117.8° | 120.8° |
| C1 | C2 | H1 | 108.9° | 109.4° |
| C1 | C2 | H2 | 108.9° | 109.4° |
| C3 | C4 | C20 | 121.3° | 120.2° |
| C3 | C4 | C5 | 119.9° | 119.9° |
| C4 | C3 | H3 | 109.1° | 109.5° |
| C4 | C3 | H4 | 109.1° | 109.4° |
| C17 | C18 | C13 | 120.8° | 120.0° |
| C18 | C17 | C16 | 120.2° | 120.0° |
| C18 | C17 | H18 | 119.9° | 120.0° |
| C17 | C18 | H19 | 119.6° | 120.0° |
| C18 | C13 | C12 | 120.9° | 120.0° |
| C18 | C13 | C14 | 118.3° | 120.0° |
| C13 | C18 | H19 | 119.6° | 120.0° |
| C4 | C20 | C8 | 121.8° | 120.0° |
| C20 | C4 | C5 | 118.9° | 120.0° |
| C4 | C20 | H23 | 119.1° | 120.0° |
| C20 | C8 | C9 | 120.7° | 119.9° |
| C20 | C8 | C7 | 118.3° | 120.1° |
| C8 | C20 | H23 | 119.1° | 120.0° |
| C13 | C12 | C10 | 115.0° | 109.5° |
| C12 | C13 | C14 | 120.8° | 120.0° |
| C13 | C12 | H14 | 108.4° | 109.5° |
| C12 | C10 | C11 | 109.9° | 109.5° |
| C12 | C10 | N1 | 108.5° | 109.5° |
| C12 | C10 | C19 | 111.6° | 109.5° |
| C10 | C12 | H14 | 108.1° | 109.4° |
| C17 | C16 | C15 | 119.7° | 120.0° |
| C17 | C16 | H17 | 120.1° | 120.0° |
| C16 | C17 | H18 | 119.9° | 120.0° |
| C11 | C10 | N1 | 110.0° | 109.5° |
| C11 | C10 | C19 | 107.6° | 109.4° |
| C10 | C11 | H11 | 109.5° | 109.5° |
| C10 | C11 | H12 | 109.5° | 109.5° |
| C10 | C11 | H13 | 109.5° | 109.4° |
| C13 | C14 | C15 | 120.7° | 120.0° |
| C13 | C14 | H15 | 119.6° | 120.0° |
| C4 | C5 | N | 118.7° | 119.9° |
| C4 | C5 | C6 | 120.0° | 119.9° |
| C8 | C9 | N1 | 112.3° | 109.5° |
| C9 | C8 | C7 | 121.0° | 119.9° |
| C8 | C9 | H24 | 108.8° | 109.5° |
| C8 | C9 | H25 | 108.8° | 109.4° |
| C9 | N1 | C10 | 119.8° | 111.0° |
| N1 | C9 | H24 | 108.7° | 109.5° |
| N1 | C9 | H25 | 108.8° | 109.5° |
| C9 | N1 | H26 | 106.8° | 111.0° |
| C8 | C7 | C6 | 121.3° | 120.1° |
| C8 | C7 | H6 | 119.4° | 119.9° |
| O1 | C1 | N | 121.0° | 119.6° |
| C1 | N | C5 | 123.0° | 120.5° |
| C1 | N | C | 117.9° | 119.8° |
| C16 | C15 | C14 | 120.3° | 120.0° |
| C16 | C15 | H16 | 119.9° | 120.0° |
| C15 | C16 | H17 | 120.2° | 120.0° |
| N1 | C10 | C19 | 109.2° | 109.5° |
| C10 | N1 | H26 | 106.8° | 111.0° |
| C10 | C19 | H20 | 109.5° | 109.5° |
| C10 | C19 | H21 | 109.4° | 109.5° |
| C10 | C19 | H22 | 109.5° | 109.5° |
| C15 | C14 | H15 | 119.7° | 120.0° |
| C14 | C15 | H16 | 119.9° | 120.0° |
| N | C5 | C6 | 121.3° | 120.3° |
| C5 | N | C | 119.1° | 119.7° |
| C5 | C6 | C7 | 119.8° | 119.8° |
| C5 | C6 | H5 | 120.1° | 120.1° |
| N | C | H7 | 109.5° | 109.5° |
| N | C | H8 | 109.5° | 109.4° |
| N | C | H9 | 109.5° | 109.5° |
| C7 | C6 | H5 | 120.1° | 120.1° |
| C6 | C7 | H6 | 119.4° | 120.0° |
| H1 | C2 | H2 | 109.5° | 109.3° |
| H3 | C3 | H4 | 109.5° | 109.4° |
| H7 | C | H8 | 109.5° | 109.5° |
| H7 | C | H9 | 109.5° | 109.5° |
| H8 | C | H9 | 109.4° | 109.5° |
| H11 | C11 | H12 | 109.5° | 109.5° |
| H11 | C11 | H13 | 109.4° | 109.5° |
| H12 | C11 | H13 | 109.5° | 109.4° |
| H20 | C19 | H21 | 109.4° | 109.5° |
| H20 | C19 | H22 | 109.5° | 109.5° |
| H21 | C19 | H22 | 109.5° | 109.5° |
| H24 | C9 | H25 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C12 | C13 | C18 | 43.1° | 39.7° |
| O | C12 | C13 | C10 | 118.8° | 120.0° |
| O | C12 | C13 | H14 | 120.0° | 120.0° |
| O | C12 | C10 | H14 | 117.0° | 120.0° |
| O | C12 | C10 | C11 | 36.4° | 180.0° |
| O | C12 | C13 | C14 | 135.5° | 140.0° |
| O | C12 | C10 | N1 | 84.0° | 60.0° |
| O | C12 | C10 | C19 | 155.7° | 60.0° |
| C3 | C2 | C1 | H1 | 120.3° | 120.1° |
| C3 | C2 | C1 | H2 | 120.3° | 120.2° |
| C2 | C3 | C4 | H3 | 120.2° | 120.1° |
| C2 | C3 | C4 | H4 | 120.2° | 120.0° |
| C2 | C3 | C4 | C20 | 147.4° | 146.1° |
| C2 | C3 | C4 | C5 | 32.5° | 33.8° |
| C3 | C2 | C1 | O1 | 145.6° | 144.8° |
| C3 | C2 | C1 | N | 34.6° | 34.9° |
| C3 | C2 | H1 | H2 | 118.9° | 119.7° |
| C2 | C3 | H3 | H4 | 119.3° | 119.9° |
| C1 | C2 | C3 | C4 | 47.8° | 48.5° |
| C2 | C1 | O1 | N | 179.8° | 179.8° |
| C2 | C1 | N | C5 | 1.7° | 0.4° |
| C2 | C1 | N | C | 178.2° | 179.4° |
| C1 | C2 | H1 | H2 | 119.0° | 119.8° |
| C1 | C2 | C3 | H3 | 72.4° | 168.6° |
| C1 | C2 | C3 | H4 | 168.0° | 71.5° |
| C3 | C4 | C20 | C5 | 179.9° | 179.9° |
| C3 | C4 | C20 | C8 | 179.8° | 180.0° |
| C3 | C4 | C5 | N | 0.4° | 0.3° |
| C3 | C4 | C5 | C6 | 179.7° | 180.0° |
| C4 | C3 | C2 | H1 | 72.5° | 71.6° |
| C4 | C3 | C2 | H2 | 168.2° | 168.7° |
| C4 | C3 | H3 | H4 | 119.4° | 119.9° |
| C3 | C4 | C20 | H23 | 0.2° | 0.0° |
| C17 | C18 | C13 | H19 | 180.0° | 179.4° |
| C17 | C18 | C13 | C12 | 178.6° | 179.7° |
| C18 | C17 | C16 | H18 | 180.0° | 179.7° |
| C17 | C18 | C13 | C14 | 0.1° | 0.6° |
| C18 | C17 | C16 | C15 | 0.0° | 0.3° |
| C18 | C17 | C16 | H17 | 180.0° | 179.8° |
| C18 | C13 | C12 | C14 | 178.6° | 179.7° |
| C18 | C13 | C12 | C10 | 75.7° | 80.3° |
| C13 | C18 | C17 | C16 | 0.1° | 0.6° |
| C18 | C13 | C14 | C15 | 0.1° | 0.3° |
| C18 | C13 | C12 | H14 | 163.1° | 159.8° |
| C18 | C13 | C14 | H15 | 179.9° | 179.8° |
| C13 | C18 | C17 | H18 | 179.9° | 179.7° |
| C4 | C20 | C8 | H23 | 180.0° | 180.0° |
| C4 | C20 | C8 | C9 | 177.3° | 180.0° |
| C4 | C20 | C8 | C7 | 0.7° | 0.1° |
| C20 | C4 | C5 | N | 179.5° | 179.8° |
| C20 | C4 | C5 | C6 | 0.4° | 0.0° |
| C20 | C4 | C3 | H3 | 92.3° | 26.0° |
| C20 | C4 | C3 | H4 | 27.2° | 93.9° |
| C8 | C20 | C4 | C5 | 0.1° | 0.1° |
| C20 | C8 | C9 | C7 | 177.9° | 180.0° |
| C20 | C8 | C9 | N1 | 85.3° | 90.0° |
| C20 | C8 | C7 | C6 | 0.7° | 0.1° |
| C20 | C8 | C7 | H6 | 179.3° | 180.0° |
| C20 | C8 | C9 | H24 | 35.1° | 150.0° |
| C20 | C8 | C9 | H25 | 154.3° | 30.0° |
| C13 | C12 | C10 | H14 | 121.3° | 120.0° |
| C13 | C12 | C10 | C11 | 85.3° | 60.0° |
| C13 | C12 | C10 | N1 | 154.4° | 60.0° |
| C13 | C12 | C10 | C19 | 34.0° | 180.0° |
| C12 | C13 | C14 | C15 | 178.6° | 180.0° |
| C13 | C12 | O | H10 | 180.0° | 60.1° |
| C12 | C13 | C14 | H15 | 1.4° | 0.1° |
| C12 | C13 | C18 | H19 | 1.5° | 0.3° |
| C12 | C10 | C11 | N1 | 119.4° | 120.0° |
| C12 | C10 | C11 | C19 | 121.7° | 120.0° |
| C10 | C12 | C13 | C14 | 105.7° | 100.0° |
| C12 | C10 | N1 | C9 | 113.1° | 180.0° |
| C12 | C10 | N1 | C19 | 121.9° | 120.0° |
| C10 | C12 | O | H10 | 55.3° | 59.9° |
| C12 | C10 | C11 | H11 | 180.0° | 180.0° |
| C12 | C10 | C11 | H12 | 60.0° | 59.9° |
| C12 | C10 | C11 | H13 | 60.0° | 60.0° |
| C12 | C10 | C19 | H20 | 180.0° | 60.0° |
| C12 | C10 | C19 | H21 | 60.0° | 60.0° |
| C12 | C10 | C19 | H22 | 60.0° | 180.0° |
| C12 | C10 | N1 | H26 | 125.5° | 56.1° |
| C17 | C16 | C15 | H17 | 180.0° | 179.9° |
| C17 | C16 | C15 | C14 | 0.1° | 0.0° |
| C17 | C16 | C15 | H16 | 180.0° | 179.9° |
| C16 | C17 | C18 | H19 | 179.9° | 180.0° |
| C11 | C10 | N1 | C9 | 7.2° | 60.0° |
| C11 | C10 | N1 | C19 | 117.9° | 120.0° |
| C10 | C11 | H11 | H12 | 120.0° | 120.1° |
| C10 | C11 | H11 | H13 | 120.0° | 120.0° |
| C10 | C11 | H12 | H13 | 120.0° | 120.0° |
| C11 | C10 | C12 | H14 | 153.4° | 60.0° |
| C11 | C10 | C19 | H20 | 59.4° | 180.0° |
| C11 | C10 | C19 | H21 | 179.3° | 60.0° |
| C11 | C10 | C19 | H22 | 60.7° | 60.0° |
| C11 | C10 | N1 | H26 | 114.3° | 176.1° |
| C13 | C14 | C15 | C16 | 0.0° | 0.0° |
| C13 | C14 | C15 | H15 | 180.0° | 179.9° |
| C14 | C13 | C12 | H14 | 15.5° | 19.9° |
| C13 | C14 | C15 | H16 | 180.0° | 179.9° |
| C14 | C13 | C18 | H19 | 179.9° | 180.0° |
| C4 | C5 | N | C1 | 16.7° | 19.0° |
| C4 | C5 | N | C6 | 179.9° | 179.7° |
| C4 | C5 | N | C | 163.4° | 161.2° |
| C4 | C5 | C6 | C7 | 0.3° | 0.0° |
| C5 | C4 | C3 | H3 | 87.8° | 153.9° |
| C5 | C4 | C3 | H4 | 152.7° | 86.2° |
| C4 | C5 | C6 | H5 | 179.6° | 180.0° |
| C5 | C4 | C20 | H23 | 179.9° | 180.0° |
| C8 | C9 | N1 | H24 | 120.4° | 120.0° |
| C8 | C9 | N1 | H25 | 120.4° | 120.0° |
| C8 | C9 | N1 | C10 | 170.1° | 180.0° |
| C9 | C8 | C7 | C6 | 177.2° | 180.0° |
| C9 | C8 | C7 | H6 | 2.8° | 0.0° |
| C9 | C8 | C20 | H23 | 2.7° | 0.0° |
| C8 | C9 | H24 | H25 | 118.7° | 120.0° |
| C8 | C9 | N1 | H26 | 48.7° | 56.0° |
| N1 | C9 | C8 | C7 | 96.8° | 90.0° |
| C9 | N1 | C10 | H26 | 121.4° | 123.9° |
| C9 | N1 | C10 | C19 | 125.1° | 60.0° |
| N1 | C9 | H24 | H25 | 118.7° | 120.0° |
| C8 | C7 | C6 | C5 | 0.2° | 0.1° |
| C8 | C7 | C6 | H6 | 180.0° | 179.9° |
| C8 | C7 | C6 | H5 | 179.8° | 180.0° |
| C7 | C8 | C20 | H23 | 179.3° | 180.0° |
| C7 | C8 | C9 | H24 | 142.8° | 30.0° |
| C7 | C8 | C9 | H25 | 23.6° | 150.0° |
| O1 | C1 | N | C5 | 178.5° | 179.4° |
| O1 | C1 | N | C | 1.6° | 0.8° |
| O1 | C1 | C2 | H1 | 94.1° | 95.0° |
| O1 | C1 | C2 | H2 | 25.3° | 24.6° |
| C1 | N | C5 | C | 179.9° | 179.8° |
| C1 | N | C5 | C6 | 163.3° | 161.3° |
| N | C1 | C2 | H1 | 85.7° | 85.2° |
| N | C1 | C2 | H2 | 154.9° | 155.1° |
| C1 | N | C | H7 | 180.0° | 0.0° |
| C1 | N | C | H8 | 60.0° | 120.0° |
| C1 | N | C | H9 | 60.0° | 120.0° |
| C16 | C15 | C14 | H16 | 180.0° | 179.9° |
| C16 | C15 | C14 | H15 | 180.0° | 179.9° |
| C15 | C16 | C17 | H18 | 180.0° | 180.0° |
| N1 | C10 | C11 | H11 | 60.6° | 60.0° |
| N1 | C10 | C11 | H12 | 179.3° | 180.0° |
| N1 | C10 | C11 | H13 | 59.4° | 60.0° |
| N1 | C10 | C12 | H14 | 33.1° | 180.0° |
| N1 | C10 | C19 | H20 | 60.1° | 60.0° |
| N1 | C10 | C19 | H21 | 59.9° | 180.0° |
| N1 | C10 | C19 | H22 | 179.9° | 60.0° |
| C10 | N1 | C9 | H24 | 69.5° | 60.0° |
| C10 | N1 | C9 | H25 | 49.7° | 60.0° |
| C19 | C10 | C11 | H11 | 58.3° | 60.0° |
| C19 | C10 | C11 | H12 | 61.7° | 60.0° |
| C19 | C10 | C11 | H13 | 178.3° | 180.0° |
| C19 | C10 | C12 | H14 | 87.3° | 60.0° |
| C10 | C19 | H20 | H21 | 120.0° | 120.0° |
| C10 | C19 | H20 | H22 | 120.0° | 120.0° |
| C10 | C19 | H21 | H22 | 120.0° | 120.0° |
| C19 | C10 | N1 | H26 | 3.6° | 63.9° |
| C14 | C15 | C16 | H17 | 179.9° | 179.9° |
| N | C5 | C6 | C7 | 179.6° | 179.8° |
| N | C5 | C6 | H5 | 0.4° | 0.3° |
| C5 | N | C | H7 | 0.1° | 179.8° |
| C5 | N | C | H8 | 119.9° | 59.7° |
| C5 | N | C | H9 | 120.1° | 60.3° |
| C6 | C5 | N | C | 16.7° | 18.5° |
| C5 | C6 | C7 | H5 | 180.0° | 180.0° |
| C5 | C6 | C7 | H6 | 179.8° | 180.0° |
| N | C | H7 | H8 | 120.0° | 120.0° |
| N | C | H7 | H9 | 120.0° | 120.0° |
| N | C | H8 | H9 | 120.0° | 120.0° |
| H1 | C2 | C3 | H3 | 167.3° | 48.4° |
| H1 | C2 | C3 | H4 | 47.7° | 168.4° |
| H2 | C2 | C3 | H3 | 47.9° | 71.2° |
| H2 | C2 | C3 | H4 | 71.6° | 48.7° |
| H5 | C6 | C7 | H6 | 0.2° | 0.0° |
| H7 | C | H8 | H9 | 120.0° | 120.0° |
| H10 | O | C12 | H14 | 60.7° | 179.9° |
| H11 | C11 | H12 | H13 | 120.0° | 120.0° |
| H15 | C14 | C15 | H16 | 0.0° | 0.0° |
| H16 | C15 | C16 | H17 | 0.0° | 0.0° |
| H17 | C16 | C17 | H18 | 0.0° | 0.1° |
| H18 | C17 | C18 | H19 | 0.1° | 0.3° |
| H20 | C19 | H21 | H22 | 120.0° | 120.0° |
| H24 | C9 | N1 | H26 | 169.1° | 176.0° |
| H25 | C9 | N1 | H26 | 71.7° | 64.0° |
