LOB
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 | 1.52Å | |
| C3 | C8 | sing | 1.51Å | 1.52Å | |
| C1 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C8 | H8C1 | sing | 1.09Å | 1.11Å | |
| C8 | H8C2 | sing | 1.09Å | 1.12Å | |
| C9 | C12 | sing | 1.53Å | 1.52Å | |
| C9 | N1 | sing | 1.47Å | 1.49Å | |
| C9 | H9 | sing | 1.09Å | 1.12Å | |
| C12 | C15 | sing | 1.53Å | 1.51Å | |
| C12 | H121 | sing | 1.09Å | 1.11Å | |
| C12 | H122 | sing | 1.09Å | 1.12Å | |
| C15 | C13 | sing | 1.53Å | 1.52Å | |
| C15 | H151 | sing | 1.09Å | 1.11Å | |
| C15 | H152 | sing | 1.09Å | 1.11Å | |
| C13 | C11 | sing | 1.53Å | 1.53Å | |
| C13 | H131 | sing | 1.09Å | 1.11Å | |
| C13 | H132 | sing | 1.09Å | 1.12Å | |
| C11 | N1 | sing | 1.47Å | 1.49Å | |
| C11 | C14 | sing | 1.53Å | 1.54Å | |
| C11 | H11 | sing | 1.09Å | 1.11Å | |
| N1 | C22 | sing | 1.47Å | 1.46Å | |
| C22 | H221 | sing | 1.09Å | 1.11Å | |
| C22 | H222 | sing | 1.09Å | 1.11Å | |
| C22 | H223 | sing | 1.09Å | 1.12Å | |
| C14 | C16 | sing | 1.53Å | 1.53Å | |
| C14 | H141 | sing | 1.09Å | 1.12Å | |
| C14 | H142 | sing | 1.09Å | 1.11Å | |
| C16 | O2 | sing | 1.43Å | 1.43Å | |
| C16 | C17 | sing | 1.51Å | 1.49Å | |
| C16 | H16 | sing | 1.09Å | 1.11Å | |
| O2 | HA | sing | 0.97Å | 0.95Å | |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| C21 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.10Å | |
| C10 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C19 | H19 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C3 | C1 | 118.7° | 120.0° |
| O1 | C3 | C8 | 117.4° | 120.0° |
| C1 | C3 | C8 | 123.9° | 120.0° |
| C3 | C1 | C2 | 119.6° | 120.1° |
| C3 | C1 | C4 | 122.1° | 120.2° |
| C3 | C8 | C9 | 116.4° | 109.5° |
| C3 | C8 | H8C1 | 109.7° | 109.5° |
| C3 | C8 | H8C2 | 109.7° | 109.5° |
| C2 | C1 | C4 | 118.3° | 119.7° |
| C1 | C2 | C5 | 120.7° | 119.8° |
| C1 | C2 | H2 | 119.7° | 120.1° |
| C1 | C4 | C7 | 121.3° | 119.8° |
| C1 | C4 | H4 | 119.4° | 120.1° |
| C5 | C2 | H2 | 119.7° | 120.1° |
| C2 | C5 | C6 | 120.3° | 120.2° |
| C2 | C5 | H5 | 119.9° | 119.9° |
| C6 | C5 | H5 | 119.9° | 120.0° |
| C5 | C6 | C7 | 119.7° | 120.4° |
| C5 | C6 | H6 | 120.2° | 119.8° |
| C7 | C6 | H6 | 120.2° | 119.8° |
| C6 | C7 | C4 | 119.9° | 120.2° |
| C6 | C7 | H7 | 120.1° | 119.9° |
| C4 | C7 | H7 | 120.1° | 119.9° |
| C7 | C4 | H4 | 119.4° | 120.1° |
| C9 | C8 | H8C1 | 109.7° | 109.5° |
| C9 | C8 | H8C2 | 109.7° | 109.4° |
| C8 | C9 | C12 | 113.4° | 109.4° |
| C8 | C9 | N1 | 107.5° | 109.4° |
| C8 | C9 | H9 | 108.8° | 109.4° |
| H8C1 | C8 | H8C2 | 100.5° | 109.5° |
| C12 | C9 | N1 | 109.5° | 109.8° |
| C12 | C9 | H9 | 108.8° | 109.4° |
| C9 | C12 | C15 | 108.3° | 109.2° |
| C9 | C12 | H121 | 112.6° | 109.5° |
| C9 | C12 | H122 | 112.7° | 109.5° |
| N1 | C9 | H9 | 108.7° | 109.4° |
| C9 | N1 | C11 | 126.0° | 107.3° |
| C9 | N1 | C22 | 113.0° | 106.7° |
| C15 | C12 | H121 | 112.7° | 109.5° |
| C15 | C12 | H122 | 112.6° | 109.5° |
| C12 | C15 | C13 | 109.3° | 109.0° |
| C12 | C15 | H151 | 112.3° | 109.6° |
| C12 | C15 | H152 | 112.3° | 109.5° |
| H121 | C12 | H122 | 97.8° | 109.6° |
| C13 | C15 | H151 | 112.3° | 109.6° |
| C13 | C15 | H152 | 112.2° | 109.5° |
| C15 | C13 | C11 | 114.8° | 109.2° |
| C15 | C13 | H131 | 110.3° | 109.5° |
| C15 | C13 | H132 | 110.3° | 109.5° |
| H151 | C15 | H152 | 98.2° | 109.6° |
| C11 | C13 | H131 | 110.3° | 109.6° |
| C11 | C13 | H132 | 110.3° | 109.5° |
| C13 | C11 | N1 | 114.2° | 109.8° |
| C13 | C11 | C14 | 110.0° | 109.4° |
| C13 | C11 | H11 | 107.9° | 109.4° |
| H131 | C13 | H132 | 100.0° | 109.6° |
| N1 | C11 | C14 | 108.6° | 109.4° |
| N1 | C11 | H11 | 107.9° | 109.4° |
| C11 | N1 | C22 | 112.5° | 106.7° |
| C14 | C11 | H11 | 107.9° | 109.4° |
| C11 | C14 | C16 | 112.4° | 109.4° |
| C11 | C14 | H141 | 111.2° | 109.5° |
| C11 | C14 | H142 | 111.1° | 109.5° |
| N1 | C22 | H221 | 113.0° | 109.5° |
| N1 | C22 | H222 | 110.9° | 109.4° |
| N1 | C22 | H223 | 110.9° | 109.5° |
| H221 | C22 | H222 | 110.9° | 109.4° |
| H221 | C22 | H223 | 110.9° | 109.5° |
| H222 | C22 | H223 | 99.4° | 109.4° |
| C16 | C14 | H141 | 111.1° | 109.5° |
| C16 | C14 | H142 | 111.1° | 109.5° |
| C14 | C16 | O2 | 108.7° | 109.5° |
| C14 | C16 | C17 | 114.8° | 109.5° |
| C14 | C16 | H16 | 108.3° | 109.5° |
| H141 | C14 | H142 | 99.2° | 109.5° |
| O2 | C16 | C17 | 108.4° | 109.5° |
| O2 | C16 | H16 | 108.3° | 109.5° |
| C16 | O2 | HA | 108.7° | 106.8° |
| C17 | C16 | H16 | 108.2° | 109.5° |
| C16 | C17 | C18 | 122.1° | 120.0° |
| C16 | C17 | C19 | 119.2° | 120.0° |
| C18 | C17 | C19 | 118.7° | 119.9° |
| C17 | C18 | C20 | 120.6° | 120.1° |
| C17 | C18 | H18 | 119.7° | 119.9° |
| C17 | C19 | C10 | 120.7° | 120.0° |
| C17 | C19 | H19 | 119.6° | 120.0° |
| C20 | C18 | H18 | 119.7° | 120.0° |
| C18 | C20 | C21 | 120.4° | 120.0° |
| C18 | C20 | H20 | 119.8° | 120.1° |
| C21 | C20 | H20 | 119.8° | 120.0° |
| C20 | C21 | C10 | 119.1° | 120.0° |
| C20 | C21 | H21 | 120.4° | 120.0° |
| C10 | C21 | H21 | 120.4° | 120.0° |
| C21 | C10 | C19 | 120.3° | 120.0° |
| C21 | C10 | H10 | 119.8° | 120.0° |
| C19 | C10 | H10 | 119.9° | 120.0° |
| C10 | C19 | H19 | 119.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C3 | C1 | C8 | 177.8° | 180.0° |
| O1 | C3 | C1 | C2 | 3.1° | 0.0° |
| O1 | C3 | C1 | C4 | 176.5° | 179.7° |
| O1 | C3 | C8 | C9 | 69.0° | 5.4° |
| O1 | C3 | C8 | H8C1 | 56.3° | 125.4° |
| O1 | C3 | C8 | H8C2 | 165.7° | 114.6° |
| C3 | C1 | C2 | C4 | 179.6° | 179.7° |
| C3 | C1 | C2 | C5 | 179.9° | 180.0° |
| C3 | C1 | C2 | H2 | 0.1° | 0.1° |
| C3 | C1 | C4 | C7 | 179.8° | 179.7° |
| C3 | C1 | C4 | H4 | 0.2° | 0.3° |
| C1 | C3 | C8 | C9 | 113.2° | 174.7° |
| C1 | C3 | C8 | H8C1 | 121.5° | 54.6° |
| C1 | C3 | C8 | H8C2 | 12.0° | 65.4° |
| C8 | C3 | C1 | C2 | 179.1° | 180.0° |
| C8 | C3 | C1 | C4 | 1.3° | 0.3° |
| C3 | C8 | C9 | H8C1 | 125.3° | 120.0° |
| C3 | C8 | C9 | H8C2 | 125.2° | 120.0° |
| C3 | C8 | H8C1 | H8C2 | 115.5° | 120.0° |
| C3 | C8 | C9 | C12 | 45.1° | 66.0° |
| C3 | C8 | C9 | N1 | 166.3° | 173.7° |
| C3 | C8 | C9 | H9 | 76.1° | 53.8° |
| C1 | C2 | C5 | H2 | 180.0° | 179.9° |
| C1 | C2 | C5 | C6 | 0.1° | 0.0° |
| C1 | C2 | C5 | H5 | 179.9° | 180.0° |
| C2 | C1 | C4 | C7 | 0.6° | 0.6° |
| C2 | C1 | C4 | H4 | 179.4° | 180.0° |
| C4 | C1 | C2 | C5 | 0.3° | 0.3° |
| C4 | C1 | C2 | H2 | 179.7° | 179.8° |
| C1 | C4 | C7 | C6 | 0.4° | 0.6° |
| C1 | C4 | C7 | H4 | 180.0° | 179.4° |
| C1 | C4 | C7 | H7 | 179.6° | 179.7° |
| C2 | C5 | C6 | H5 | 180.0° | 180.0° |
| C2 | C5 | C6 | C7 | 0.3° | 0.0° |
| C2 | C5 | C6 | H6 | 179.7° | 180.0° |
| H2 | C2 | C5 | C6 | 179.9° | 179.9° |
| H2 | C2 | C5 | H5 | 0.1° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C4 | 0.1° | 0.3° |
| C5 | C6 | C7 | H7 | 179.9° | 179.9° |
| H5 | C5 | C6 | C7 | 179.7° | 180.0° |
| H5 | C5 | C6 | H6 | 0.3° | 0.0° |
| C6 | C7 | C4 | H7 | 180.0° | 179.6° |
| C6 | C7 | C4 | H4 | 179.6° | 180.0° |
| H6 | C6 | C7 | C4 | 180.0° | 179.7° |
| H6 | C6 | C7 | H7 | 0.0° | 0.1° |
| H7 | C7 | C4 | H4 | 0.4° | 0.4° |
| C9 | C8 | H8C1 | H8C2 | 115.5° | 120.0° |
| C8 | C9 | C12 | N1 | 120.1° | 120.0° |
| C8 | C9 | C12 | H9 | 121.2° | 119.9° |
| C8 | C9 | N1 | H9 | 117.6° | 119.9° |
| C8 | C9 | C12 | C15 | 173.2° | 178.6° |
| C8 | C9 | C12 | H121 | 61.6° | 58.7° |
| C8 | C9 | C12 | H122 | 47.9° | 61.5° |
| C8 | C9 | N1 | C11 | 139.9° | 174.3° |
| C8 | C9 | N1 | C22 | 74.9° | 60.3° |
| H8C1 | C8 | C9 | C12 | 80.2° | 54.0° |
| H8C1 | C8 | C9 | N1 | 41.0° | 66.3° |
| H8C1 | C8 | C9 | H9 | 158.6° | 173.9° |
| H8C2 | C8 | C9 | C12 | 170.3° | 174.0° |
| H8C2 | C8 | C9 | N1 | 68.4° | 53.7° |
| H8C2 | C8 | C9 | H9 | 49.1° | 66.1° |
| C12 | C9 | N1 | H9 | 118.8° | 120.1° |
| C9 | C12 | C15 | H121 | 125.3° | 119.9° |
| C9 | C12 | C15 | H122 | 125.3° | 119.9° |
| C9 | C12 | H121 | H122 | 118.6° | 120.2° |
| C9 | C12 | C15 | C13 | 71.8° | 55.6° |
| C9 | C12 | C15 | H151 | 53.5° | 64.3° |
| C9 | C12 | C15 | H152 | 163.0° | 175.4° |
| C12 | C9 | N1 | C11 | 16.3° | 65.7° |
| C12 | C9 | N1 | C22 | 161.5° | 179.7° |
| N1 | C9 | C12 | C15 | 53.1° | 61.4° |
| N1 | C9 | C12 | H121 | 178.4° | 178.7° |
| N1 | C9 | C12 | H122 | 72.2° | 58.5° |
| C9 | N1 | C11 | C13 | 4.8° | 65.7° |
| C9 | N1 | C11 | C22 | 145.4° | 114.0° |
| C9 | N1 | C11 | C14 | 118.4° | 174.3° |
| C9 | N1 | C11 | H11 | 124.8° | 54.4° |
| C9 | N1 | C22 | H221 | 180.0° | 58.6° |
| C9 | N1 | C22 | H222 | 54.8° | 61.3° |
| C9 | N1 | C22 | H223 | 54.7° | 178.7° |
| H9 | C9 | C12 | C15 | 65.6° | 58.7° |
| H9 | C9 | C12 | H121 | 59.6° | 61.2° |
| H9 | C9 | C12 | H122 | 169.1° | 178.6° |
| H9 | C9 | N1 | C11 | 102.5° | 54.4° |
| H9 | C9 | N1 | C22 | 42.7° | 59.6° |
| C15 | C12 | H121 | H122 | 118.6° | 120.1° |
| C12 | C15 | C13 | H151 | 125.3° | 119.9° |
| C12 | C15 | C13 | H152 | 125.3° | 119.8° |
| C12 | C15 | H151 | H152 | 118.2° | 120.3° |
| C12 | C15 | C13 | C11 | 49.4° | 55.6° |
| C12 | C15 | C13 | H131 | 174.6° | 175.5° |
| C12 | C15 | C13 | H132 | 75.9° | 64.3° |
| H121 | C12 | C15 | C13 | 163.0° | 175.5° |
| H121 | C12 | C15 | H151 | 71.8° | 55.7° |
| H121 | C12 | C15 | H152 | 37.7° | 64.7° |
| H122 | C12 | C15 | C13 | 53.5° | 64.3° |
| H122 | C12 | C15 | H151 | 178.8° | 175.8° |
| H122 | C12 | C15 | H152 | 71.8° | 55.5° |
| C13 | C15 | H151 | H152 | 118.2° | 120.2° |
| C15 | C13 | C11 | H131 | 125.3° | 119.9° |
| C15 | C13 | C11 | H132 | 125.2° | 119.8° |
| C15 | C13 | H131 | H132 | 116.1° | 120.1° |
| C15 | C13 | C11 | N1 | 11.9° | 61.4° |
| C15 | C13 | C11 | C14 | 134.3° | 178.6° |
| C15 | C13 | C11 | H11 | 108.2° | 58.7° |
| H151 | C15 | C13 | C11 | 75.9° | 64.3° |
| H151 | C15 | C13 | H131 | 49.4° | 55.6° |
| H151 | C15 | C13 | H132 | 158.8° | 175.8° |
| H152 | C15 | C13 | C11 | 174.6° | 175.4° |
| H152 | C15 | C13 | H131 | 60.1° | 64.7° |
| H152 | C15 | C13 | H132 | 49.3° | 55.5° |
| C11 | C13 | H131 | H132 | 116.1° | 120.2° |
| C13 | C11 | N1 | C14 | 123.2° | 120.1° |
| C13 | C11 | N1 | H11 | 120.0° | 120.1° |
| C13 | C11 | C14 | H11 | 117.6° | 119.9° |
| C13 | C11 | N1 | C22 | 140.6° | 179.7° |
| C13 | C11 | C14 | C16 | 162.1° | 63.7° |
| C13 | C11 | C14 | H141 | 36.8° | 176.3° |
| C13 | C11 | C14 | H142 | 72.7° | 56.3° |
| H131 | C13 | C11 | N1 | 137.2° | 178.7° |
| H131 | C13 | C11 | C14 | 100.4° | 58.7° |
| H131 | C13 | C11 | H11 | 17.1° | 61.2° |
| H132 | C13 | C11 | N1 | 113.4° | 58.5° |
| H132 | C13 | C11 | C14 | 9.0° | 61.6° |
| H132 | C13 | C11 | H11 | 126.6° | 178.5° |
| N1 | C11 | C14 | H11 | 116.8° | 119.8° |
| C11 | N1 | C22 | H221 | 30.0° | 55.8° |
| C11 | N1 | C22 | H222 | 155.2° | 175.8° |
| C11 | N1 | C22 | H223 | 95.3° | 64.3° |
| N1 | C11 | C14 | C16 | 72.3° | 176.0° |
| N1 | C11 | C14 | H141 | 162.5° | 56.0° |
| N1 | C11 | C14 | H142 | 53.0° | 64.0° |
| C14 | C11 | N1 | C22 | 96.2° | 60.3° |
| C11 | C14 | C16 | H141 | 125.3° | 120.0° |
| C11 | C14 | C16 | H142 | 125.3° | 120.0° |
| C11 | C14 | H141 | H142 | 117.0° | 120.0° |
| C11 | C14 | C16 | O2 | 101.1° | 63.6° |
| C11 | C14 | C16 | C17 | 137.3° | 176.5° |
| C11 | C14 | C16 | H16 | 16.3° | 56.5° |
| H11 | C11 | N1 | C22 | 20.5° | 59.6° |
| H11 | C11 | C14 | C16 | 44.5° | 56.2° |
| H11 | C11 | C14 | H141 | 80.8° | 63.8° |
| H11 | C11 | C14 | H142 | 169.8° | 176.1° |
| N1 | C22 | H221 | H222 | 125.3° | 120.0° |
| N1 | C22 | H221 | H223 | 125.2° | 120.1° |
| N1 | C22 | H222 | H223 | 116.7° | 120.0° |
| H221 | C22 | H222 | H223 | 116.8° | 120.0° |
| C16 | C14 | H141 | H142 | 117.0° | 120.0° |
| C14 | C16 | O2 | C17 | 125.4° | 120.0° |
| C14 | C16 | O2 | H16 | 117.4° | 120.0° |
| C14 | C16 | C17 | H16 | 121.0° | 120.0° |
| C14 | C16 | O2 | HA | 180.0° | 63.6° |
| C14 | C16 | C17 | C18 | 46.0° | 100.0° |
| C14 | C16 | C17 | C19 | 135.6° | 80.3° |
| H141 | C14 | C16 | O2 | 133.6° | 56.5° |
| H141 | C14 | C16 | C17 | 12.0° | 63.5° |
| H141 | C14 | C16 | H16 | 109.0° | 176.5° |
| H142 | C14 | C16 | O2 | 24.2° | 176.5° |
| H142 | C14 | C16 | C17 | 97.4° | 56.5° |
| H142 | C14 | C16 | H16 | 141.6° | 63.5° |
| O2 | C16 | C17 | H16 | 117.2° | 120.0° |
| O2 | C16 | C17 | C18 | 75.7° | 140.0° |
| O2 | C16 | C17 | C19 | 102.6° | 39.7° |
| C17 | C16 | O2 | HA | 54.6° | 56.4° |
| C16 | C17 | C18 | C19 | 178.4° | 179.7° |
| C16 | C17 | C18 | C20 | 179.7° | 180.0° |
| C16 | C17 | C18 | H18 | 0.3° | 0.0° |
| C16 | C17 | C19 | C10 | 179.7° | 179.8° |
| C16 | C17 | C19 | H19 | 0.3° | 0.2° |
| H16 | C16 | O2 | HA | 62.6° | 176.4° |
| H16 | C16 | C17 | C18 | 167.0° | 20.0° |
| H16 | C16 | C17 | C19 | 14.6° | 159.7° |
| C17 | C18 | C20 | H18 | 180.0° | 180.0° |
| C17 | C18 | C20 | C21 | 0.5° | 0.0° |
| C17 | C18 | C20 | H20 | 179.5° | 180.0° |
| C18 | C17 | C19 | C10 | 1.3° | 0.5° |
| C18 | C17 | C19 | H19 | 178.7° | 180.0° |
| C19 | C17 | C18 | C20 | 1.3° | 0.2° |
| C19 | C17 | C18 | H18 | 178.7° | 179.7° |
| C17 | C19 | C10 | C21 | 0.5° | 0.4° |
| C17 | C19 | C10 | H19 | 180.0° | 179.5° |
| C17 | C19 | C10 | H10 | 179.5° | 179.7° |
| C18 | C20 | C21 | H20 | 180.0° | 180.0° |
| C18 | C20 | C21 | C10 | 0.3° | 0.0° |
| C18 | C20 | C21 | H21 | 179.7° | 179.9° |
| H18 | C18 | C20 | C21 | 179.5° | 180.0° |
| H18 | C18 | C20 | H20 | 0.5° | 0.1° |
| C20 | C21 | C10 | H21 | 180.0° | 180.0° |
| C20 | C21 | C10 | C19 | 0.3° | 0.2° |
| C20 | C21 | C10 | H10 | 179.7° | 179.9° |
| H20 | C20 | C21 | C10 | 179.6° | 180.0° |
| H20 | C20 | C21 | H21 | 0.3° | 0.0° |
| C21 | C10 | C19 | H10 | 180.0° | 179.9° |
| C21 | C10 | C19 | H19 | 179.5° | 180.0° |
| H21 | C21 | C10 | C19 | 179.7° | 179.9° |
| H21 | C21 | C10 | H10 | 0.3° | 0.0° |
| H10 | C10 | C19 | H19 | 0.5° | 0.1° |
