L0B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C3 | doub | 1.21Å | 1.22Å | |
| C3 | C1 | sing | 1.47Å | 1.50Å | |
| C3 | C8 | sing | 1.51Å | 1.52Å | |
| C1 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C1 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C9 | C12 | sing | 1.53Å | 1.52Å | |
| C9 | N1 | sing | 1.47Å | 1.48Å | |
| C12 | C15 | sing | 1.53Å | 1.53Å | |
| C15 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | C11 | sing | 1.53Å | 1.52Å | |
| C11 | N1 | sing | 1.47Å | 1.49Å | |
| C11 | C14 | sing | 1.53Å | 1.54Å | |
| N1 | C22 | sing | 1.47Å | 1.48Å | |
| C14 | C16 | sing | 1.53Å | 1.53Å | |
| C16 | O2 | sing | 1.43Å | 1.43Å | |
| C16 | C17 | sing | 1.51Å | 1.49Å | |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | H81C | sing | 1.09Å | 1.10Å | |
| C8 | H82C | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H223 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| O2 | HA | sing | 0.97Å | 0.95Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C3 | C1 | 119.1° | 120.0° |
| O1 | C3 | C8 | 119.8° | 120.0° |
| C1 | C3 | C8 | 121.2° | 120.0° |
| C3 | C1 | C2 | 120.2° | 120.2° |
| C3 | C1 | C4 | 119.8° | 120.2° |
| C3 | C8 | C9 | 109.1° | 109.5° |
| C3 | C8 | H81C | 109.5° | 109.5° |
| C3 | C8 | H82C | 109.6° | 109.5° |
| C2 | C1 | C4 | 120.0° | 119.6° |
| C1 | C2 | C5 | 120.1° | 119.8° |
| C1 | C2 | H2 | 120.0° | 120.0° |
| C1 | C4 | C7 | 119.6° | 119.8° |
| C1 | C4 | H4 | 120.2° | 120.1° |
| C2 | C5 | C6 | 119.9° | 120.2° |
| C5 | C2 | H2 | 119.9° | 120.1° |
| C2 | C5 | H5 | 120.0° | 119.9° |
| C5 | C6 | C7 | 120.0° | 120.3° |
| C6 | C5 | H5 | 120.0° | 119.9° |
| C5 | C6 | H6 | 120.0° | 119.9° |
| C6 | C7 | C4 | 120.4° | 120.2° |
| C7 | C6 | H6 | 120.0° | 119.8° |
| C6 | C7 | H7 | 119.8° | 119.9° |
| C7 | C4 | H4 | 120.2° | 120.1° |
| C4 | C7 | H7 | 119.8° | 119.9° |
| C8 | C9 | C12 | 110.2° | 109.5° |
| C8 | C9 | N1 | 110.0° | 109.5° |
| C9 | C8 | H81C | 109.6° | 109.5° |
| C9 | C8 | H82C | 109.6° | 109.5° |
| C8 | C9 | H9 | 107.8° | 109.4° |
| C12 | C9 | N1 | 112.1° | 109.5° |
| C9 | C12 | C15 | 110.2° | 109.3° |
| C12 | C9 | H9 | 108.1° | 109.5° |
| C9 | C12 | H121 | 109.3° | 109.6° |
| C9 | C12 | H122 | 109.3° | 109.5° |
| C9 | N1 | C11 | 109.9° | 111.2° |
| C9 | N1 | C22 | 109.5° | 111.0° |
| N1 | C9 | H9 | 108.6° | 109.4° |
| C12 | C15 | C13 | 109.4° | 109.2° |
| C15 | C12 | H121 | 109.3° | 109.5° |
| C15 | C12 | H122 | 109.3° | 109.4° |
| C12 | C15 | H151 | 109.5° | 109.5° |
| C12 | C15 | H152 | 109.5° | 109.6° |
| C15 | C13 | C11 | 110.3° | 109.2° |
| C13 | C15 | H151 | 109.5° | 109.5° |
| C13 | C15 | H152 | 109.5° | 109.6° |
| C15 | C13 | H131 | 109.3° | 109.5° |
| C15 | C13 | H132 | 109.3° | 109.6° |
| C13 | C11 | N1 | 111.3° | 109.5° |
| C13 | C11 | C14 | 109.3° | 109.4° |
| C11 | C13 | H131 | 109.2° | 109.4° |
| C11 | C13 | H132 | 109.2° | 109.5° |
| C13 | C11 | H11 | 107.9° | 109.5° |
| N1 | C11 | C14 | 112.3° | 109.5° |
| C11 | N1 | C22 | 110.7° | 111.0° |
| N1 | C11 | H11 | 108.3° | 109.5° |
| C11 | C14 | C16 | 113.3° | 109.5° |
| C14 | C11 | H11 | 107.6° | 109.4° |
| C11 | C14 | H141 | 108.5° | 109.5° |
| C11 | C14 | H142 | 108.5° | 109.5° |
| N1 | C22 | H221 | 109.5° | 109.4° |
| N1 | C22 | H222 | 109.5° | 109.5° |
| N1 | C22 | H223 | 109.5° | 109.5° |
| C14 | C16 | O2 | 109.1° | 109.5° |
| C14 | C16 | C17 | 109.8° | 109.5° |
| C16 | C14 | H141 | 108.5° | 109.5° |
| C16 | C14 | H142 | 108.5° | 109.5° |
| C14 | C16 | H16 | 109.2° | 109.4° |
| O2 | C16 | C17 | 108.3° | 109.5° |
| O2 | C16 | H16 | 110.6° | 109.5° |
| C16 | O2 | HA | 109.5° | 114.0° |
| C16 | C17 | C18 | 119.5° | 120.0° |
| C16 | C17 | C19 | 120.6° | 120.0° |
| C17 | C16 | H16 | 109.7° | 109.5° |
| C18 | C17 | C19 | 119.8° | 120.0° |
| C17 | C18 | C20 | 119.9° | 120.0° |
| C17 | C18 | H18 | 120.0° | 120.0° |
| C17 | C19 | C10 | 120.5° | 120.0° |
| C17 | C19 | H19 | 119.8° | 120.0° |
| C18 | C20 | C21 | 120.1° | 120.0° |
| C20 | C18 | H18 | 120.1° | 120.0° |
| C18 | C20 | H20 | 120.0° | 120.0° |
| C20 | C21 | C10 | 120.1° | 120.0° |
| C21 | C20 | H20 | 120.0° | 120.0° |
| C20 | C21 | H21 | 119.9° | 120.0° |
| C21 | C10 | C19 | 119.6° | 120.1° |
| C10 | C21 | H21 | 119.9° | 120.1° |
| C21 | C10 | H10 | 120.2° | 120.0° |
| C10 | C19 | H19 | 119.7° | 120.0° |
| C19 | C10 | H10 | 120.2° | 120.0° |
| H81C | C8 | H82C | 109.5° | 109.4° |
| H121 | C12 | H122 | 109.5° | 109.5° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H131 | C13 | H132 | 109.5° | 109.5° |
| H141 | C14 | H142 | 109.4° | 109.5° |
| H221 | C22 | H222 | 109.5° | 109.4° |
| H221 | C22 | H223 | 109.5° | 109.5° |
| H222 | C22 | H223 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C3 | C1 | C8 | 178.4° | 179.8° |
| O1 | C3 | C1 | C2 | 167.0° | 0.0° |
| O1 | C3 | C1 | C4 | 13.6° | 180.0° |
| O1 | C3 | C8 | C9 | 19.5° | 0.0° |
| O1 | C3 | C8 | H81C | 139.4° | 120.1° |
| O1 | C3 | C8 | H82C | 100.5° | 120.0° |
| C3 | C1 | C2 | C4 | 179.4° | 180.0° |
| C3 | C1 | C2 | C5 | 179.3° | 180.0° |
| C3 | C1 | C4 | C7 | 178.9° | 179.7° |
| C1 | C3 | C8 | C9 | 158.9° | 179.7° |
| C1 | C3 | C8 | H81C | 39.0° | 59.7° |
| C1 | C3 | C8 | H82C | 81.1° | 60.3° |
| C3 | C1 | C2 | H2 | 0.7° | 0.0° |
| C3 | C1 | C4 | H4 | 1.1° | 0.0° |
| C8 | C3 | C1 | C2 | 14.5° | 179.7° |
| C8 | C3 | C1 | C4 | 164.9° | 0.2° |
| C3 | C8 | C9 | H81C | 119.9° | 120.0° |
| C3 | C8 | C9 | H82C | 119.9° | 120.0° |
| C3 | C8 | C9 | C12 | 78.9° | 175.0° |
| C3 | C8 | C9 | N1 | 157.0° | 64.9° |
| C3 | C8 | H81C | H82C | 120.2° | 120.0° |
| C3 | C8 | C9 | H9 | 38.8° | 55.0° |
| C1 | C2 | C5 | H2 | 180.0° | 180.0° |
| C1 | C2 | C5 | C6 | 0.1° | 0.0° |
| C2 | C1 | C4 | C7 | 0.5° | 0.3° |
| C2 | C1 | C4 | H4 | 179.5° | 180.0° |
| C1 | C2 | C5 | H5 | 179.8° | 180.0° |
| C4 | C1 | C2 | C5 | 0.1° | 0.0° |
| C1 | C4 | C7 | C6 | 0.7° | 0.6° |
| C1 | C4 | C7 | H4 | 180.0° | 179.7° |
| C4 | C1 | C2 | H2 | 179.9° | 180.0° |
| C1 | C4 | C7 | H7 | 179.3° | 180.0° |
| C2 | C5 | C6 | H5 | 180.0° | 180.0° |
| C2 | C5 | C6 | C7 | 0.1° | 0.2° |
| C2 | C5 | C6 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.8° |
| C5 | C6 | C7 | C4 | 0.5° | 0.5° |
| C6 | C5 | C2 | H2 | 179.9° | 180.0° |
| C5 | C6 | C7 | H7 | 179.5° | 180.0° |
| C6 | C7 | C4 | H7 | 180.0° | 179.4° |
| C6 | C7 | C4 | H4 | 179.3° | 179.8° |
| C7 | C6 | C5 | H5 | 180.0° | 179.7° |
| C4 | C7 | C6 | H6 | 179.5° | 179.7° |
| C8 | C9 | C12 | N1 | 122.8° | 120.0° |
| C8 | C9 | C12 | H9 | 117.6° | 120.0° |
| C8 | C9 | N1 | H9 | 117.8° | 120.0° |
| C8 | C9 | C12 | C15 | 179.8° | 179.2° |
| C8 | C9 | N1 | C11 | 179.0° | 178.2° |
| C8 | C9 | N1 | C22 | 59.2° | 57.6° |
| C9 | C8 | H81C | H82C | 120.2° | 119.9° |
| C8 | C9 | C12 | H121 | 59.7° | 59.3° |
| C8 | C9 | C12 | H122 | 60.1° | 60.9° |
| C12 | C9 | N1 | H9 | 119.3° | 120.0° |
| C9 | C12 | C15 | H121 | 120.1° | 120.0° |
| C9 | C12 | C15 | H122 | 120.1° | 119.9° |
| C9 | C12 | C15 | C13 | 55.4° | 57.7° |
| C12 | C9 | N1 | C11 | 58.1° | 61.8° |
| C12 | C9 | N1 | C22 | 63.8° | 62.4° |
| C12 | C9 | C8 | H81C | 41.0° | 54.9° |
| C12 | C9 | C8 | H82C | 161.1° | 65.0° |
| C9 | C12 | H121 | H122 | 119.7° | 120.2° |
| C9 | C12 | C15 | H151 | 64.6° | 177.6° |
| C9 | C12 | C15 | H152 | 175.3° | 62.3° |
| N1 | C9 | C12 | C15 | 57.3° | 59.2° |
| C9 | N1 | C11 | C13 | 58.4° | 61.7° |
| C9 | N1 | C11 | C22 | 121.1° | 124.1° |
| C9 | N1 | C11 | C14 | 178.8° | 178.3° |
| N1 | C9 | C8 | H81C | 83.0° | 175.0° |
| N1 | C9 | C8 | H82C | 37.1° | 55.1° |
| N1 | C9 | C12 | H121 | 177.5° | 60.8° |
| N1 | C9 | C12 | H122 | 62.8° | 179.1° |
| C9 | N1 | C11 | H11 | 60.1° | 58.3° |
| C9 | N1 | C22 | H221 | 180.0° | 64.2° |
| C9 | N1 | C22 | H222 | 60.0° | 55.7° |
| C9 | N1 | C22 | H223 | 60.0° | 175.8° |
| C12 | C15 | C13 | H151 | 120.0° | 119.8° |
| C12 | C15 | C13 | H152 | 120.0° | 120.0° |
| C12 | C15 | C13 | C11 | 56.1° | 57.7° |
| C15 | C12 | C9 | H9 | 62.3° | 60.8° |
| C15 | C12 | H121 | H122 | 119.6° | 120.0° |
| C12 | C15 | H151 | H152 | 120.0° | 120.2° |
| C12 | C15 | C13 | H131 | 176.3° | 62.2° |
| C12 | C15 | C13 | H132 | 64.0° | 177.7° |
| C15 | C13 | C11 | H131 | 120.1° | 119.9° |
| C15 | C13 | C11 | H132 | 120.1° | 120.0° |
| C15 | C13 | C11 | N1 | 58.2° | 59.2° |
| C15 | C13 | C11 | C14 | 177.2° | 179.2° |
| C13 | C15 | C12 | H121 | 175.5° | 62.3° |
| C13 | C15 | C12 | H122 | 64.8° | 177.6° |
| C13 | C15 | H151 | H152 | 120.0° | 120.2° |
| C15 | C13 | H131 | H132 | 119.6° | 120.2° |
| C15 | C13 | C11 | H11 | 60.5° | 60.9° |
| C13 | C11 | N1 | C14 | 122.9° | 120.0° |
| C13 | C11 | N1 | H11 | 118.5° | 120.0° |
| C13 | C11 | C14 | H11 | 116.9° | 119.9° |
| C13 | C11 | N1 | C22 | 62.7° | 62.4° |
| C13 | C11 | C14 | C16 | 173.4° | 174.9° |
| C11 | C13 | C15 | H151 | 63.8° | 177.5° |
| C11 | C13 | C15 | H152 | 176.1° | 62.4° |
| C11 | C13 | H131 | H132 | 119.6° | 120.1° |
| C13 | C11 | C14 | H141 | 52.8° | 54.9° |
| C13 | C11 | C14 | H142 | 66.0° | 65.1° |
| N1 | C11 | C14 | H11 | 119.1° | 120.0° |
| N1 | C11 | C14 | C16 | 62.6° | 65.0° |
| C11 | N1 | C9 | H9 | 61.2° | 58.2° |
| N1 | C11 | C13 | H131 | 178.3° | 60.7° |
| N1 | C11 | C13 | H132 | 62.0° | 179.2° |
| N1 | C11 | C14 | H141 | 176.8° | 175.0° |
| N1 | C11 | C14 | H142 | 58.0° | 55.0° |
| C11 | N1 | C22 | H221 | 58.6° | 60.0° |
| C11 | N1 | C22 | H222 | 61.4° | 180.0° |
| C11 | N1 | C22 | H223 | 178.6° | 60.0° |
| C14 | C11 | N1 | C22 | 60.1° | 57.6° |
| C11 | C14 | C16 | H141 | 120.6° | 120.0° |
| C11 | C14 | C16 | H142 | 120.6° | 120.0° |
| C11 | C14 | C16 | O2 | 64.1° | 65.0° |
| C11 | C14 | C16 | C17 | 177.3° | 175.0° |
| C14 | C11 | C13 | H131 | 57.1° | 59.3° |
| C14 | C11 | C13 | H132 | 62.6° | 60.8° |
| C11 | C14 | H141 | H142 | 118.2° | 120.0° |
| C11 | C14 | C16 | H16 | 56.9° | 55.0° |
| C22 | N1 | C9 | H9 | 176.9° | 177.6° |
| C22 | N1 | C11 | H11 | 178.8° | 177.6° |
| N1 | C22 | H221 | H222 | 120.0° | 120.0° |
| N1 | C22 | H221 | H223 | 120.0° | 120.0° |
| N1 | C22 | H222 | H223 | 120.0° | 120.0° |
| C14 | C16 | O2 | C17 | 119.5° | 120.0° |
| C14 | C16 | O2 | H16 | 120.2° | 119.9° |
| C14 | C16 | C17 | H16 | 120.1° | 120.0° |
| C14 | C16 | C17 | C18 | 79.2° | 95.0° |
| C14 | C16 | C17 | C19 | 101.3° | 85.3° |
| C16 | C14 | C11 | H11 | 56.5° | 55.0° |
| C16 | C14 | H141 | H142 | 118.2° | 120.0° |
| C14 | C16 | O2 | HA | 180.0° | 60.1° |
| O2 | C16 | C17 | H16 | 120.9° | 120.0° |
| O2 | C16 | C17 | C18 | 39.8° | 145.0° |
| O2 | C16 | C17 | C19 | 139.7° | 34.8° |
| O2 | C16 | C14 | H141 | 175.3° | 175.0° |
| O2 | C16 | C14 | H142 | 56.4° | 55.0° |
| C16 | C17 | C18 | C19 | 179.5° | 179.8° |
| C16 | C17 | C18 | C20 | 179.5° | 180.0° |
| C16 | C17 | C19 | C10 | 179.2° | 179.7° |
| C17 | C16 | C14 | H141 | 56.7° | 55.0° |
| C17 | C16 | C14 | H142 | 62.2° | 65.0° |
| C17 | C16 | O2 | HA | 60.5° | 60.0° |
| C16 | C17 | C18 | H18 | 0.5° | 0.3° |
| C16 | C17 | C19 | H19 | 0.8° | 0.2° |
| C17 | C18 | C20 | H18 | 180.0° | 179.7° |
| C17 | C18 | C20 | C21 | 0.4° | 0.5° |
| C18 | C17 | C19 | C10 | 1.3° | 0.1° |
| C18 | C17 | C16 | H16 | 160.7° | 25.0° |
| C18 | C17 | C19 | H19 | 178.7° | 180.0° |
| C17 | C18 | C20 | H20 | 179.6° | 180.0° |
| C19 | C17 | C18 | C20 | 1.0° | 0.2° |
| C17 | C19 | C10 | C21 | 0.9° | 0.0° |
| C17 | C19 | C10 | H19 | 180.0° | 179.9° |
| C19 | C17 | C16 | H16 | 18.8° | 154.8° |
| C19 | C17 | C18 | H18 | 179.0° | 180.0° |
| C17 | C19 | C10 | H10 | 179.1° | 180.0° |
| C18 | C20 | C21 | H20 | 180.0° | 179.5° |
| C18 | C20 | C21 | C10 | 0.0° | 0.5° |
| C18 | C20 | C21 | H21 | 180.0° | 179.8° |
| C20 | C21 | C10 | H21 | 180.0° | 179.7° |
| C20 | C21 | C10 | C19 | 0.2° | 0.2° |
| C21 | C20 | C18 | H18 | 179.6° | 179.7° |
| C20 | C21 | C10 | H10 | 179.8° | 179.7° |
| C21 | C10 | C19 | H10 | 180.0° | 180.0° |
| C21 | C10 | C19 | H19 | 179.1° | 180.0° |
| C10 | C21 | C20 | H20 | 180.0° | 180.0° |
| C19 | C10 | C21 | H21 | 179.8° | 179.9° |
| H81C | C8 | C9 | H9 | 158.7° | 65.0° |
| H82C | C8 | C9 | H9 | 81.1° | 175.0° |
| H2 | C2 | C5 | H5 | 0.1° | 0.0° |
| H4 | C4 | C7 | H7 | 0.7° | 0.3° |
| H5 | C5 | C6 | H6 | 0.0° | 0.0° |
| H6 | C6 | C7 | H7 | 0.5° | 0.2° |
| H9 | C9 | C12 | H121 | 57.9° | 179.2° |
| H9 | C9 | C12 | H122 | 177.6° | 59.1° |
| H121 | C12 | C15 | H151 | 55.5° | 57.6° |
| H121 | C12 | C15 | H152 | 64.5° | 177.7° |
| H122 | C12 | C15 | H151 | 175.3° | 62.5° |
| H122 | C12 | C15 | H152 | 55.2° | 57.6° |
| H151 | C15 | C13 | H131 | 56.3° | 57.6° |
| H151 | C15 | C13 | H132 | 176.0° | 62.5° |
| H152 | C15 | C13 | H131 | 63.7° | 177.8° |
| H152 | C15 | C13 | H132 | 56.0° | 57.6° |
| H131 | C13 | C11 | H11 | 59.6° | 179.2° |
| H132 | C13 | C11 | H11 | 179.3° | 59.1° |
| H11 | C11 | C14 | H141 | 64.1° | 65.0° |
| H11 | C11 | C14 | H142 | 177.1° | 175.0° |
| H141 | C14 | C16 | H16 | 63.7° | 65.0° |
| H142 | C14 | C16 | H16 | 177.5° | 175.0° |
| H221 | C22 | H222 | H223 | 120.0° | 120.0° |
| H16 | C16 | O2 | HA | 59.8° | 180.0° |
| H18 | C18 | C20 | H20 | 0.4° | 0.2° |
| H19 | C19 | C10 | H10 | 0.9° | 0.1° |
| H20 | C20 | C21 | H21 | 0.0° | 0.3° |
| H21 | C21 | C10 | H10 | 0.2° | 0.0° |
