1WR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C11 | doub | 1.21Å | 1.26Å | |
| C23 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | O1 | sing | 1.34Å | 1.26Å | |
| C11 | C4 | sing | 1.51Å | 1.52Å | |
| C25 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.53Å | 1.55Å | |
| C5 | N3 | sing | 1.47Å | 1.48Å | |
| C4 | C6 | sing | 1.53Å | 1.51Å | |
| C9 | N3 | sing | 1.47Å | 1.47Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| N3 | C8 | sing | 1.47Å | 1.47Å | |
| C12 | C10 | sing | 1.51Å | 1.53Å | |
| C12 | C13 | doub | 1.34Å | 1.34Å | |
| C21 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C13 | sing | 1.48Å | 1.53Å | |
| C13 | C14 | sing | 1.48Å | 1.54Å | |
| C6 | C7 | sing | 1.53Å | 1.50Å | |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| C14 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | H19 | sing | 1.08Å | 1.08Å | |
| C21 | H20 | sing | 1.08Å | 1.08Å | |
| C22 | H21 | sing | 1.08Å | 1.08Å | |
| C23 | H22 | sing | 1.08Å | 1.08Å | |
| C24 | H23 | sing | 1.08Å | 1.08Å | |
| C25 | H24 | sing | 1.08Å | 1.08Å | |
| O1 | H26 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C11 | O1 | 120.3° | 120.0° |
| O2 | C11 | C4 | 120.6° | 120.0° |
| C25 | C23 | C19 | 119.7° | 120.1° |
| C23 | C25 | C21 | 120.2° | 120.2° |
| C25 | C23 | H22 | 120.2° | 119.9° |
| C23 | C25 | H24 | 119.9° | 119.9° |
| C23 | C19 | C15 | 120.2° | 119.8° |
| C23 | C19 | H18 | 119.9° | 120.0° |
| C19 | C23 | H22 | 120.2° | 119.9° |
| O1 | C11 | C4 | 119.1° | 120.0° |
| C11 | O1 | H26 | 109.5° | 117.0° |
| C11 | C4 | C5 | 111.3° | 109.6° |
| C11 | C4 | C6 | 109.2° | 109.5° |
| C11 | C4 | H1 | 109.3° | 109.5° |
| C25 | C21 | C17 | 120.1° | 120.2° |
| C25 | C21 | H20 | 120.0° | 120.0° |
| C21 | C25 | H24 | 119.9° | 119.9° |
| C19 | C15 | C17 | 120.2° | 119.8° |
| C19 | C15 | C13 | 118.7° | 120.1° |
| C15 | C19 | H18 | 119.9° | 120.1° |
| C4 | C5 | N3 | 108.2° | 109.5° |
| C5 | C4 | C6 | 108.6° | 109.3° |
| C5 | C4 | H1 | 109.0° | 109.5° |
| C4 | C5 | H2 | 109.8° | 109.5° |
| C4 | C5 | H3 | 109.8° | 109.5° |
| C5 | N3 | C9 | 111.8° | 111.0° |
| C5 | N3 | C8 | 112.9° | 111.2° |
| N3 | C5 | H2 | 109.8° | 109.5° |
| N3 | C5 | H3 | 109.8° | 109.4° |
| C4 | C6 | C7 | 110.4° | 109.1° |
| C6 | C4 | H1 | 109.4° | 109.5° |
| C4 | C6 | H4 | 109.2° | 109.5° |
| C4 | C6 | H5 | 109.2° | 109.5° |
| N3 | C9 | C10 | 111.6° | 109.5° |
| C9 | N3 | C8 | 112.9° | 111.0° |
| N3 | C9 | H10 | 108.9° | 109.5° |
| N3 | C9 | H11 | 108.9° | 109.4° |
| C9 | C10 | C12 | 107.8° | 109.4° |
| C10 | C9 | H10 | 108.9° | 109.5° |
| C10 | C9 | H11 | 108.9° | 109.5° |
| C9 | C10 | H12 | 109.9° | 109.5° |
| C9 | C10 | H13 | 109.9° | 109.5° |
| N3 | C8 | C7 | 113.1° | 109.5° |
| N3 | C8 | H8 | 108.5° | 109.5° |
| N3 | C8 | H9 | 108.5° | 109.4° |
| C10 | C12 | C13 | 125.0° | 120.0° |
| C12 | C10 | H12 | 109.9° | 109.5° |
| C12 | C10 | H13 | 109.9° | 109.5° |
| C10 | C12 | H14 | 117.5° | 120.0° |
| C12 | C13 | C15 | 116.2° | 120.0° |
| C12 | C13 | C14 | 124.4° | 120.0° |
| C13 | C12 | H14 | 117.5° | 120.0° |
| C21 | C17 | C15 | 119.7° | 119.8° |
| C21 | C17 | H16 | 120.2° | 120.1° |
| C17 | C21 | H20 | 119.9° | 119.9° |
| C17 | C15 | C13 | 121.1° | 120.1° |
| C15 | C17 | H16 | 120.1° | 120.1° |
| C15 | C13 | C14 | 119.5° | 120.0° |
| C13 | C14 | C18 | 121.6° | 120.1° |
| C13 | C14 | C16 | 119.2° | 120.1° |
| C6 | C7 | C8 | 112.3° | 109.3° |
| C7 | C6 | H4 | 109.2° | 109.5° |
| C7 | C6 | H5 | 109.3° | 109.5° |
| C6 | C7 | H6 | 108.7° | 109.6° |
| C6 | C7 | H7 | 108.8° | 109.6° |
| C8 | C7 | H6 | 108.8° | 109.5° |
| C8 | C7 | H7 | 108.8° | 109.5° |
| C7 | C8 | H8 | 108.5° | 109.5° |
| C7 | C8 | H9 | 108.5° | 109.5° |
| C18 | C14 | C16 | 119.1° | 119.8° |
| C14 | C18 | C22 | 120.6° | 119.9° |
| C14 | C18 | H17 | 119.7° | 120.1° |
| C14 | C16 | C20 | 120.3° | 119.9° |
| C14 | C16 | H15 | 119.8° | 120.1° |
| C18 | C22 | C24 | 119.9° | 120.1° |
| C22 | C18 | H17 | 119.7° | 120.0° |
| C18 | C22 | H21 | 120.1° | 120.0° |
| C16 | C20 | C24 | 120.3° | 120.2° |
| C20 | C16 | H15 | 119.8° | 120.0° |
| C16 | C20 | H19 | 119.8° | 119.9° |
| C22 | C24 | C20 | 119.8° | 120.2° |
| C24 | C22 | H21 | 120.0° | 119.9° |
| C22 | C24 | H23 | 120.1° | 119.9° |
| C24 | C20 | H19 | 119.9° | 119.9° |
| C20 | C24 | H23 | 120.1° | 119.9° |
| H2 | C5 | H3 | 109.5° | 109.4° |
| H4 | C6 | H5 | 109.5° | 109.6° |
| H6 | C7 | H7 | 109.5° | 109.4° |
| H8 | C8 | H9 | 109.5° | 109.5° |
| H10 | C9 | H11 | 109.5° | 109.5° |
| H12 | C10 | H13 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C11 | O1 | C4 | 179.4° | 180.0° |
| O2 | C11 | C4 | C5 | 53.8° | 0.2° |
| O2 | C11 | C4 | C6 | 173.7° | 120.0° |
| O2 | C11 | C4 | H1 | 66.6° | 119.9° |
| O2 | C11 | O1 | H26 | 0.0° | 0.0° |
| C25 | C23 | C19 | H22 | 180.0° | 179.2° |
| C23 | C25 | C21 | H24 | 180.0° | 179.3° |
| C25 | C23 | C19 | C15 | 0.3° | 0.6° |
| C23 | C25 | C21 | C17 | 0.1° | 0.5° |
| C25 | C23 | C19 | H18 | 179.7° | 179.6° |
| C23 | C25 | C21 | H20 | 179.9° | 179.5° |
| C19 | C23 | C25 | C21 | 0.1° | 0.8° |
| C23 | C19 | C15 | H18 | 180.0° | 179.9° |
| C23 | C19 | C15 | C17 | 0.4° | 0.1° |
| C23 | C19 | C15 | C13 | 179.9° | 179.7° |
| C19 | C23 | C25 | H24 | 179.9° | 179.9° |
| O1 | C11 | C4 | C5 | 126.8° | 179.8° |
| O1 | C11 | C4 | C6 | 7.0° | 60.0° |
| O1 | C11 | C4 | H1 | 112.7° | 60.0° |
| C11 | C4 | C5 | C6 | 120.2° | 119.9° |
| C11 | C4 | C5 | H1 | 120.6° | 120.1° |
| C11 | C4 | C5 | N3 | 177.5° | 179.1° |
| C11 | C4 | C6 | H1 | 119.6° | 120.0° |
| C11 | C4 | C6 | C7 | 178.5° | 177.6° |
| C11 | C4 | C5 | H2 | 62.7° | 59.1° |
| C11 | C4 | C5 | H3 | 57.7° | 60.9° |
| C11 | C4 | C6 | H4 | 58.4° | 62.4° |
| C11 | C4 | C6 | H5 | 61.3° | 57.7° |
| C4 | C11 | O1 | H26 | 179.4° | 180.0° |
| C25 | C21 | C17 | H20 | 180.0° | 180.0° |
| C25 | C21 | C17 | C15 | 0.2° | 0.0° |
| C25 | C21 | C17 | H16 | 179.8° | 180.0° |
| C21 | C25 | C23 | H22 | 179.9° | 180.0° |
| C19 | C15 | C13 | C12 | 23.7° | 115.2° |
| C19 | C15 | C17 | C21 | 0.4° | 0.2° |
| C19 | C15 | C17 | C13 | 179.7° | 179.8° |
| C19 | C15 | C13 | C14 | 155.7° | 64.8° |
| C19 | C15 | C17 | H16 | 179.6° | 179.8° |
| C15 | C19 | C23 | H22 | 179.7° | 179.8° |
| C4 | C5 | N3 | H2 | 119.8° | 120.0° |
| C4 | C5 | N3 | H3 | 119.8° | 120.0° |
| C5 | C4 | C6 | H1 | 118.9° | 120.0° |
| C4 | C5 | N3 | C9 | 172.6° | 174.1° |
| C4 | C5 | N3 | C8 | 58.8° | 61.7° |
| C5 | C4 | C6 | C7 | 60.0° | 57.7° |
| C4 | C5 | H2 | H3 | 120.6° | 120.0° |
| C5 | C4 | C6 | H4 | 179.9° | 177.6° |
| C5 | C4 | C6 | H5 | 60.2° | 62.3° |
| N3 | C5 | C4 | C6 | 62.2° | 59.2° |
| C5 | N3 | C9 | C8 | 128.6° | 124.3° |
| C5 | N3 | C9 | C10 | 104.1° | 170.0° |
| C5 | N3 | C8 | C7 | 52.3° | 61.7° |
| N3 | C5 | C4 | H1 | 56.9° | 60.8° |
| N3 | C5 | H2 | H3 | 120.6° | 119.9° |
| C5 | N3 | C8 | H8 | 68.3° | 178.3° |
| C5 | N3 | C8 | H9 | 172.8° | 58.3° |
| C5 | N3 | C9 | H10 | 16.2° | 50.0° |
| C5 | N3 | C9 | H11 | 135.6° | 70.0° |
| C4 | C6 | C7 | H4 | 120.1° | 119.9° |
| C4 | C6 | C7 | H5 | 120.1° | 119.9° |
| C4 | C6 | C7 | C8 | 52.9° | 57.7° |
| C6 | C4 | C5 | H2 | 57.6° | 60.8° |
| C6 | C4 | C5 | H3 | 177.9° | 179.2° |
| C4 | C6 | H4 | H5 | 119.5° | 120.1° |
| C4 | C6 | C7 | H6 | 67.5° | 62.3° |
| C4 | C6 | C7 | H7 | 173.3° | 177.7° |
| N3 | C9 | C10 | H10 | 120.3° | 120.0° |
| N3 | C9 | C10 | H11 | 120.3° | 120.0° |
| N3 | C9 | C10 | C12 | 106.2° | 180.0° |
| C9 | N3 | C8 | C7 | 179.7° | 174.2° |
| C9 | N3 | C5 | H2 | 67.6° | 65.8° |
| C9 | N3 | C5 | H3 | 52.8° | 54.1° |
| C9 | N3 | C8 | H8 | 59.8° | 54.1° |
| C9 | N3 | C8 | H9 | 59.2° | 65.9° |
| N3 | C9 | H10 | H11 | 119.0° | 119.9° |
| N3 | C9 | C10 | H12 | 134.1° | 60.0° |
| N3 | C9 | C10 | H13 | 13.6° | 60.0° |
| C10 | C9 | N3 | C8 | 24.5° | 65.7° |
| C9 | C10 | C12 | H12 | 119.8° | 120.0° |
| C9 | C10 | C12 | H13 | 119.8° | 120.0° |
| C9 | C10 | C12 | C13 | 164.1° | 125.0° |
| C10 | C9 | H10 | H11 | 119.0° | 120.1° |
| C9 | C10 | H12 | H13 | 120.8° | 120.0° |
| C9 | C10 | C12 | H14 | 15.9° | 55.0° |
| N3 | C8 | C7 | C6 | 48.5° | 59.1° |
| N3 | C8 | C7 | H8 | 120.5° | 120.1° |
| N3 | C8 | C7 | H9 | 120.5° | 119.9° |
| C8 | N3 | C5 | H2 | 61.0° | 58.3° |
| C8 | N3 | C5 | H3 | 178.6° | 178.2° |
| N3 | C8 | C7 | H6 | 71.9° | 60.9° |
| N3 | C8 | C7 | H7 | 168.9° | 179.2° |
| N3 | C8 | H8 | H9 | 118.3° | 119.9° |
| C8 | N3 | C9 | H10 | 144.8° | 174.2° |
| C8 | N3 | C9 | H11 | 95.8° | 54.3° |
| C10 | C12 | C13 | H14 | 180.0° | 180.0° |
| C10 | C12 | C13 | C15 | 179.7° | 180.0° |
| C10 | C12 | C13 | C14 | 0.4° | 0.0° |
| C12 | C10 | C9 | H10 | 14.1° | 60.0° |
| C12 | C10 | C9 | H11 | 133.5° | 60.0° |
| C12 | C10 | H12 | H13 | 120.8° | 120.0° |
| C12 | C13 | C15 | C17 | 156.0° | 65.0° |
| C12 | C13 | C15 | C14 | 179.4° | 180.0° |
| C12 | C13 | C14 | C18 | 60.5° | 65.0° |
| C12 | C13 | C14 | C16 | 120.6° | 114.7° |
| C13 | C12 | C10 | H12 | 76.1° | 5.0° |
| C13 | C12 | C10 | H13 | 44.3° | 115.0° |
| C21 | C17 | C15 | H16 | 180.0° | 179.9° |
| C21 | C17 | C15 | C13 | 179.9° | 180.0° |
| C17 | C21 | C25 | H24 | 179.9° | 179.8° |
| C17 | C15 | C13 | C14 | 24.6° | 115.0° |
| C17 | C15 | C19 | H18 | 179.6° | 180.0° |
| C15 | C17 | C21 | H20 | 179.7° | 180.0° |
| C15 | C13 | C14 | C18 | 120.1° | 115.0° |
| C15 | C13 | C14 | C16 | 58.7° | 65.3° |
| C15 | C13 | C12 | H14 | 0.3° | 0.0° |
| C13 | C15 | C17 | H16 | 0.1° | 0.0° |
| C13 | C15 | C19 | H18 | 0.1° | 0.2° |
| C13 | C14 | C18 | C16 | 178.9° | 179.7° |
| C13 | C14 | C18 | C22 | 179.7° | 180.0° |
| C13 | C14 | C16 | C20 | 179.4° | 180.0° |
| C14 | C13 | C12 | H14 | 179.6° | 180.0° |
| C13 | C14 | C16 | H15 | 0.6° | 0.1° |
| C13 | C14 | C18 | H17 | 0.2° | 0.0° |
| C6 | C7 | C8 | H6 | 120.4° | 120.0° |
| C6 | C7 | C8 | H7 | 120.4° | 120.0° |
| C7 | C6 | C4 | H1 | 58.9° | 62.3° |
| C7 | C6 | H4 | H5 | 119.6° | 120.2° |
| C6 | C7 | H6 | H7 | 118.7° | 120.1° |
| C6 | C7 | C8 | H8 | 72.1° | 179.2° |
| C6 | C7 | C8 | H9 | 169.0° | 60.8° |
| C8 | C7 | C6 | H4 | 173.0° | 177.6° |
| C8 | C7 | C6 | H5 | 67.2° | 62.2° |
| C8 | C7 | H6 | H7 | 118.7° | 120.0° |
| C7 | C8 | H8 | H9 | 118.3° | 120.0° |
| C14 | C18 | C22 | H17 | 180.0° | 179.9° |
| C18 | C14 | C16 | C20 | 0.5° | 0.3° |
| C14 | C18 | C22 | C24 | 0.9° | 0.0° |
| C18 | C14 | C16 | H15 | 179.5° | 179.7° |
| C14 | C18 | C22 | H21 | 179.1° | 180.0° |
| C16 | C14 | C18 | C22 | 0.9° | 0.4° |
| C14 | C16 | C20 | H15 | 180.0° | 179.9° |
| C14 | C16 | C20 | C24 | 0.1° | 0.0° |
| C16 | C14 | C18 | H17 | 179.1° | 179.7° |
| C14 | C16 | C20 | H19 | 179.9° | 179.9° |
| C18 | C22 | C24 | H21 | 180.0° | 180.0° |
| C18 | C22 | C24 | C20 | 0.5° | 0.3° |
| C18 | C22 | C24 | H23 | 179.5° | 180.0° |
| C16 | C20 | C24 | C22 | 0.1° | 0.3° |
| C16 | C20 | C24 | H19 | 180.0° | 179.9° |
| C16 | C20 | C24 | H23 | 179.8° | 180.0° |
| C22 | C24 | C20 | H23 | 180.0° | 179.7° |
| C24 | C22 | C18 | H17 | 179.1° | 180.0° |
| C22 | C24 | C20 | H19 | 179.9° | 179.7° |
| C24 | C20 | C16 | H15 | 179.9° | 179.9° |
| C20 | C24 | C22 | H21 | 179.5° | 179.7° |
| H1 | C4 | C5 | H2 | 176.7° | 179.2° |
| H1 | C4 | C5 | H3 | 62.9° | 59.2° |
| H1 | C4 | C6 | H4 | 61.3° | 57.6° |
| H1 | C4 | C6 | H5 | 179.0° | 177.8° |
| H4 | C6 | C7 | H6 | 52.6° | 57.6° |
| H4 | C6 | C7 | H7 | 66.5° | 62.4° |
| H5 | C6 | C7 | H6 | 172.3° | 177.8° |
| H5 | C6 | C7 | H7 | 53.2° | 57.8° |
| H6 | C7 | C8 | H8 | 167.5° | 59.2° |
| H6 | C7 | C8 | H9 | 48.6° | 179.2° |
| H7 | C7 | C8 | H8 | 48.4° | 60.8° |
| H7 | C7 | C8 | H9 | 70.6° | 59.3° |
| H10 | C9 | C10 | H12 | 105.6° | 60.0° |
| H10 | C9 | C10 | H13 | 133.9° | 180.0° |
| H11 | C9 | C10 | H12 | 13.8° | 180.0° |
| H11 | C9 | C10 | H13 | 106.7° | 59.9° |
| H12 | C10 | C12 | H14 | 103.8° | 175.0° |
| H13 | C10 | C12 | H14 | 135.7° | 65.0° |
| H15 | C16 | C20 | H19 | 0.1° | 0.0° |
| H16 | C17 | C21 | H20 | 0.2° | 0.1° |
| H17 | C18 | C22 | H21 | 0.9° | 0.0° |
| H18 | C19 | C23 | H22 | 0.3° | 0.4° |
| H19 | C20 | C24 | H23 | 0.1° | 0.0° |
| H20 | C21 | C25 | H24 | 0.1° | 0.2° |
| H21 | C22 | C24 | H23 | 0.5° | 0.0° |
| H22 | C23 | C25 | H24 | 0.1° | 0.7° |
