L05
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O2 | sing | 1.43Å | 1.44Å | |
| C1 | H11 | sing | 1.09Å | 1.12Å | |
| C1 | H12 | sing | 1.09Å | 1.12Å | |
| C1 | H13 | sing | 1.09Å | 1.11Å | |
| O2 | C3 | sing | 1.36Å | 1.39Å | |
| C3 | C4 | doub | 1.39Å | 1.43Å | Aromatic |
| C3 | C29 | sing | 1.39Å | 1.43Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.39Å | 1.44Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | N7 | sing | 1.40Å | 1.42Å | |
| C6 | C28 | sing | 1.39Å | 1.42Å | Aromatic |
| N7 | C8 | sing | 1.38Å | 1.40Å | |
| N7 | HN7 | sing | 0.97Å | 1.02Å | |
| C8 | C9 | doub | 1.37Å | 1.36Å | |
| C8 | C20 | sing | 1.48Å | 1.51Å | |
| C9 | C10 | sing | 1.47Å | 1.48Å | |
| C9 | C22 | sing | 1.48Å | 1.47Å | |
| C10 | O11 | doub | 1.22Å | 1.21Å | |
| C10 | N12 | sing | 1.34Å | 1.36Å | |
| N12 | C13 | sing | 1.46Å | 1.47Å | |
| N12 | C20 | sing | 1.34Å | 1.36Å | |
| C13 | C14 | sing | 1.51Å | 1.52Å | |
| C13 | H131 | sing | 1.09Å | 1.11Å | |
| C13 | H132 | sing | 1.09Å | 1.11Å | |
| C14 | C15 | doub | 1.38Å | 1.44Å | Aromatic |
| C14 | C19 | sing | 1.38Å | 1.44Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.42Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | C17 | doub | 1.38Å | 1.42Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C17 | C18 | sing | 1.38Å | 1.43Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C18 | C19 | doub | 1.38Å | 1.43Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C20 | O21 | doub | 1.21Å | 1.22Å | |
| C22 | C23 | doub | 1.40Å | 1.43Å | Aromatic |
| C22 | C27 | sing | 1.40Å | 1.43Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.41Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.10Å | |
| C24 | C25 | doub | 1.38Å | 1.42Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.10Å | |
| C25 | C26 | sing | 1.38Å | 1.41Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.10Å | |
| C26 | C27 | doub | 1.38Å | 1.42Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.10Å | |
| C27 | H27 | sing | 1.08Å | 1.10Å | |
| C28 | C29 | doub | 1.38Å | 1.42Å | Aromatic |
| C28 | H28 | sing | 1.08Å | 1.10Å | |
| C29 | H29 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C1 | H11 | 116.5° | 109.4° |
| O2 | C1 | H12 | 109.6° | 109.4° |
| O2 | C1 | H13 | 109.7° | 109.5° |
| C1 | O2 | C3 | 116.5° | 106.8° |
| H11 | C1 | H12 | 109.6° | 109.5° |
| H11 | C1 | H13 | 109.7° | 109.5° |
| H12 | C1 | H13 | 100.5° | 109.5° |
| O2 | C3 | C4 | 115.1° | 120.0° |
| O2 | C3 | C29 | 125.2° | 119.9° |
| C4 | C3 | C29 | 119.7° | 120.1° |
| C3 | C4 | C5 | 120.1° | 120.0° |
| C3 | C4 | H4 | 120.4° | 120.0° |
| C3 | C29 | C28 | 119.7° | 120.0° |
| C3 | C29 | H29 | 120.3° | 120.0° |
| C5 | C4 | H4 | 119.4° | 120.0° |
| C4 | C5 | C6 | 120.9° | 119.9° |
| C4 | C5 | H5 | 118.7° | 120.0° |
| C6 | C5 | H5 | 120.4° | 120.1° |
| C5 | C6 | N7 | 123.8° | 120.0° |
| C5 | C6 | C28 | 118.3° | 120.0° |
| N7 | C6 | C28 | 117.9° | 120.0° |
| C6 | N7 | C8 | 132.4° | 120.0° |
| C6 | N7 | HN7 | 104.3° | 120.0° |
| C6 | C28 | C29 | 121.3° | 119.9° |
| C6 | C28 | H28 | 119.3° | 120.1° |
| C8 | N7 | HN7 | 104.3° | 120.0° |
| N7 | C8 | C9 | 130.5° | 126.8° |
| N7 | C8 | C20 | 123.3° | 126.9° |
| C9 | C8 | C20 | 106.2° | 106.2° |
| C8 | C9 | C10 | 108.2° | 106.5° |
| C8 | C9 | C22 | 127.3° | 126.8° |
| C8 | C20 | N12 | 107.2° | 108.5° |
| C8 | C20 | O21 | 126.5° | 125.8° |
| C10 | C9 | C22 | 124.6° | 126.7° |
| C9 | C10 | O11 | 124.9° | 125.7° |
| C9 | C10 | N12 | 107.4° | 108.7° |
| C9 | C22 | C23 | 120.9° | 120.2° |
| C9 | C22 | C27 | 120.2° | 120.1° |
| O11 | C10 | N12 | 127.7° | 125.6° |
| C10 | N12 | C13 | 124.1° | 124.9° |
| C10 | N12 | C20 | 111.1° | 110.1° |
| C13 | N12 | C20 | 124.8° | 124.9° |
| N12 | C13 | C14 | 115.3° | 109.5° |
| N12 | C13 | H131 | 110.1° | 109.5° |
| N12 | C13 | H132 | 110.1° | 109.4° |
| N12 | C20 | O21 | 126.3° | 125.8° |
| C14 | C13 | H131 | 110.1° | 109.5° |
| C14 | C13 | H132 | 110.1° | 109.5° |
| C13 | C14 | C15 | 120.1° | 120.0° |
| C13 | C14 | C19 | 121.6° | 120.0° |
| H131 | C13 | H132 | 100.2° | 109.5° |
| C15 | C14 | C19 | 118.2° | 120.0° |
| C14 | C15 | C16 | 121.2° | 120.0° |
| C14 | C15 | H15 | 119.9° | 120.0° |
| C14 | C19 | C18 | 120.6° | 120.0° |
| C14 | C19 | H19 | 120.1° | 120.0° |
| C16 | C15 | H15 | 118.9° | 120.0° |
| C15 | C16 | C17 | 119.8° | 120.0° |
| C15 | C16 | H16 | 120.3° | 120.0° |
| C17 | C16 | H16 | 119.9° | 120.0° |
| C16 | C17 | C18 | 120.1° | 120.0° |
| C16 | C17 | H17 | 119.7° | 120.0° |
| C18 | C17 | H17 | 120.3° | 120.1° |
| C17 | C18 | C19 | 120.1° | 120.0° |
| C17 | C18 | H18 | 120.1° | 120.0° |
| C19 | C18 | H18 | 119.8° | 120.0° |
| C18 | C19 | H19 | 119.3° | 120.0° |
| C23 | C22 | C27 | 118.9° | 119.7° |
| C22 | C23 | C24 | 120.2° | 119.9° |
| C22 | C23 | H23 | 120.6° | 120.1° |
| C22 | C27 | C26 | 120.5° | 119.8° |
| C22 | C27 | H27 | 120.2° | 120.1° |
| C24 | C23 | H23 | 119.2° | 120.0° |
| C23 | C24 | C25 | 120.2° | 120.1° |
| C23 | C24 | H24 | 119.6° | 120.0° |
| C25 | C24 | H24 | 120.3° | 119.9° |
| C24 | C25 | C26 | 120.3° | 120.3° |
| C24 | C25 | H25 | 120.2° | 119.9° |
| C26 | C25 | H25 | 119.5° | 119.8° |
| C25 | C26 | C27 | 119.9° | 120.1° |
| C25 | C26 | H26 | 119.8° | 120.0° |
| C27 | C26 | H26 | 120.3° | 119.9° |
| C26 | C27 | H27 | 119.3° | 120.0° |
| C29 | C28 | H28 | 119.4° | 120.0° |
| C28 | C29 | H29 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C1 | H11 | H12 | 125.2° | 119.9° |
| O2 | C1 | H11 | H13 | 125.3° | 120.0° |
| O2 | C1 | H12 | H13 | 115.4° | 120.0° |
| C1 | O2 | C3 | C4 | 81.8° | 180.0° |
| C1 | O2 | C3 | C29 | 98.2° | 0.2° |
| H11 | C1 | H12 | H13 | 115.5° | 120.1° |
| H11 | C1 | O2 | C3 | 179.9° | 180.0° |
| H12 | C1 | O2 | C3 | 54.8° | 60.0° |
| H13 | C1 | O2 | C3 | 54.7° | 60.0° |
| O2 | C3 | C4 | C29 | 180.0° | 179.8° |
| O2 | C3 | C4 | C5 | 179.9° | 180.0° |
| O2 | C3 | C4 | H4 | 0.1° | 0.0° |
| O2 | C3 | C29 | C28 | 180.0° | 179.7° |
| O2 | C3 | C29 | H29 | 0.0° | 0.2° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C3 | C4 | C5 | H5 | 179.9° | 179.9° |
| C4 | C3 | C29 | C28 | 0.1° | 0.5° |
| C4 | C3 | C29 | H29 | 179.9° | 180.0° |
| C29 | C3 | C4 | C5 | 0.0° | 0.3° |
| C29 | C3 | C4 | H4 | 180.0° | 179.7° |
| C3 | C29 | C28 | C6 | 0.1° | 0.5° |
| C3 | C29 | C28 | H29 | 180.0° | 179.5° |
| C3 | C29 | C28 | H28 | 179.9° | 179.7° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | N7 | 179.9° | 180.0° |
| C4 | C5 | C6 | C28 | 0.0° | 0.0° |
| H4 | C4 | C5 | C6 | 180.0° | 180.0° |
| H4 | C4 | C5 | H5 | 0.1° | 0.1° |
| C5 | C6 | N7 | C28 | 179.9° | 179.9° |
| C5 | C6 | N7 | C8 | 29.5° | 172.9° |
| C5 | C6 | N7 | HN7 | 95.8° | 7.0° |
| C5 | C6 | C28 | C29 | 0.1° | 0.3° |
| C5 | C6 | C28 | H28 | 180.0° | 180.0° |
| H5 | C5 | C6 | N7 | 0.2° | 0.0° |
| H5 | C5 | C6 | C28 | 180.0° | 179.9° |
| C6 | N7 | C8 | HN7 | 125.3° | 179.9° |
| C6 | N7 | C8 | C9 | 43.1° | 122.1° |
| C6 | N7 | C8 | C20 | 136.9° | 58.2° |
| N7 | C6 | C28 | C29 | 179.9° | 179.8° |
| N7 | C6 | C28 | H28 | 0.1° | 0.0° |
| C28 | C6 | N7 | C8 | 150.4° | 7.2° |
| C28 | C6 | N7 | HN7 | 84.4° | 172.9° |
| C6 | C28 | C29 | H28 | 180.0° | 179.7° |
| C6 | C28 | C29 | H29 | 179.9° | 179.9° |
| N7 | C8 | C9 | C20 | 180.0° | 179.7° |
| N7 | C8 | C9 | C10 | 179.9° | 180.0° |
| N7 | C8 | C9 | C22 | 0.3° | 0.1° |
| N7 | C8 | C20 | N12 | 179.8° | 179.9° |
| N7 | C8 | C20 | O21 | 0.1° | 0.2° |
| HN7 | N7 | C8 | C9 | 168.4° | 58.0° |
| HN7 | N7 | C8 | C20 | 11.6° | 121.7° |
| C8 | C9 | C10 | C22 | 179.8° | 180.0° |
| C8 | C9 | C10 | O11 | 179.9° | 180.0° |
| C8 | C9 | C10 | N12 | 0.0° | 0.0° |
| C9 | C8 | C20 | N12 | 0.1° | 0.4° |
| C9 | C8 | C20 | O21 | 180.0° | 180.0° |
| C8 | C9 | C22 | C23 | 52.0° | 115.0° |
| C8 | C9 | C22 | C27 | 127.6° | 65.2° |
| C20 | C8 | C9 | C10 | 0.1° | 0.3° |
| C20 | C8 | C9 | C22 | 179.8° | 179.8° |
| C8 | C20 | N12 | C10 | 0.2° | 0.4° |
| C8 | C20 | N12 | C13 | 179.9° | 179.9° |
| C8 | C20 | N12 | O21 | 179.9° | 179.6° |
| C9 | C10 | O11 | N12 | 179.8° | 179.9° |
| C9 | C10 | N12 | C13 | 179.8° | 180.0° |
| C9 | C10 | N12 | C20 | 0.1° | 0.2° |
| C10 | C9 | C22 | C23 | 128.2° | 65.1° |
| C10 | C9 | C22 | C27 | 52.1° | 114.7° |
| C22 | C9 | C10 | O11 | 0.3° | 0.1° |
| C22 | C9 | C10 | N12 | 179.9° | 180.0° |
| C9 | C22 | C23 | C27 | 179.7° | 179.8° |
| C9 | C22 | C23 | C24 | 179.8° | 180.0° |
| C9 | C22 | C23 | H23 | 0.3° | 0.0° |
| C9 | C22 | C27 | C26 | 179.9° | 179.8° |
| C9 | C22 | C27 | H27 | 0.1° | 0.2° |
| O11 | C10 | N12 | C13 | 0.3° | 0.0° |
| O11 | C10 | N12 | C20 | 180.0° | 179.7° |
| C10 | N12 | C13 | C20 | 179.6° | 179.7° |
| C10 | N12 | C13 | C14 | 88.7° | 90.0° |
| C10 | N12 | C13 | H131 | 146.1° | 150.0° |
| C10 | N12 | C13 | H132 | 36.5° | 30.0° |
| C10 | N12 | C20 | O21 | 179.9° | 180.0° |
| N12 | C13 | C14 | H131 | 125.3° | 120.0° |
| N12 | C13 | C14 | H132 | 125.2° | 120.0° |
| N12 | C13 | H131 | H132 | 115.9° | 120.0° |
| N12 | C13 | C14 | C15 | 130.8° | 90.0° |
| N12 | C13 | C14 | C19 | 49.6° | 90.2° |
| C13 | N12 | C20 | O21 | 0.2° | 0.3° |
| C20 | N12 | C13 | C14 | 91.7° | 89.7° |
| C20 | N12 | C13 | H131 | 33.6° | 30.4° |
| C20 | N12 | C13 | H132 | 143.1° | 150.4° |
| C14 | C13 | H131 | H132 | 115.9° | 120.0° |
| C13 | C14 | C15 | C19 | 179.7° | 179.8° |
| C13 | C14 | C15 | C16 | 179.8° | 180.0° |
| C13 | C14 | C15 | H15 | 0.3° | 0.0° |
| C13 | C14 | C19 | C18 | 179.8° | 179.8° |
| C13 | C14 | C19 | H19 | 0.2° | 0.2° |
| H131 | C13 | C14 | C15 | 104.0° | 30.0° |
| H131 | C13 | C14 | C19 | 75.7° | 149.7° |
| H132 | C13 | C14 | C15 | 5.5° | 150.0° |
| H132 | C13 | C14 | C19 | 174.8° | 29.7° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.0° | 0.0° |
| C14 | C15 | C16 | H16 | 180.0° | 180.0° |
| C15 | C14 | C19 | C18 | 0.1° | 0.4° |
| C15 | C14 | C19 | H19 | 179.9° | 180.0° |
| C19 | C14 | C15 | C16 | 0.1° | 0.2° |
| C19 | C14 | C15 | H15 | 179.9° | 179.8° |
| C14 | C19 | C18 | C17 | 0.1° | 0.4° |
| C14 | C19 | C18 | H19 | 179.9° | 179.6° |
| C14 | C19 | C18 | H18 | 179.9° | 179.8° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.0° | 0.1° |
| C15 | C16 | C17 | H17 | 180.0° | 180.0° |
| H15 | C15 | C16 | C17 | 180.0° | 180.0° |
| H15 | C15 | C16 | H16 | 0.0° | 0.0° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.0° | 0.1° |
| C16 | C17 | C18 | H18 | 180.0° | 180.0° |
| H16 | C16 | C17 | C18 | 180.0° | 180.0° |
| H16 | C16 | C17 | H17 | 0.0° | 0.1° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | H19 | 179.9° | 180.0° |
| H17 | C17 | C18 | C19 | 180.0° | 179.8° |
| H17 | C17 | C18 | H18 | 0.0° | 0.1° |
| H18 | C18 | C19 | H19 | 0.1° | 0.1° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.1° | 0.0° |
| C22 | C23 | C24 | H24 | 179.9° | 179.9° |
| C23 | C22 | C27 | C26 | 0.2° | 0.4° |
| C23 | C22 | C27 | H27 | 179.8° | 180.0° |
| C27 | C22 | C23 | C24 | 0.1° | 0.2° |
| C27 | C22 | C23 | H23 | 179.9° | 179.8° |
| C22 | C27 | C26 | C25 | 0.2° | 0.5° |
| C22 | C27 | C26 | H27 | 180.0° | 179.6° |
| C22 | C27 | C26 | H26 | 179.8° | 179.8° |
| C23 | C24 | C25 | H24 | 180.0° | 179.9° |
| C23 | C24 | C25 | C26 | 0.1° | 0.0° |
| C23 | C24 | C25 | H25 | 179.8° | 180.0° |
| H23 | C23 | C24 | C25 | 179.9° | 180.0° |
| H23 | C23 | C24 | H24 | 0.1° | 0.0° |
| C24 | C25 | C26 | H25 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.0° | 0.2° |
| C24 | C25 | C26 | H26 | 179.9° | 180.0° |
| H24 | C24 | C25 | C26 | 179.9° | 179.9° |
| H24 | C24 | C25 | H25 | 0.1° | 0.1° |
| C25 | C26 | C27 | H26 | 180.0° | 179.7° |
| C25 | C26 | C27 | H27 | 179.8° | 180.0° |
| H25 | C25 | C26 | C27 | 180.0° | 179.8° |
| H25 | C25 | C26 | H26 | 0.0° | 0.0° |
| H26 | C26 | C27 | H27 | 0.2° | 0.2° |
| H28 | C28 | C29 | H29 | 0.1° | 0.2° |
