ELI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.39Å | 1.51Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.52Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | doub | 1.39Å | 1.50Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | sing | 1.41Å | 1.60Å | Aromatic |
| C3 | C10 | sing | 1.48Å | 1.59Å | |
| C4 | C5 | doub | 1.39Å | 1.51Å | Aromatic |
| C4 | C11 | sing | 1.48Å | 1.60Å | |
| C5 | C6 | sing | 1.39Å | 1.50Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| O7 | C10 | doub | 1.21Å | 1.27Å | |
| C10 | C15 | sing | 1.47Å | 1.64Å | |
| C11 | C14 | sing | 1.48Å | 1.63Å | |
| C11 | O16 | doub | 1.21Å | 1.25Å | |
| C14 | C15 | doub | 1.34Å | 1.50Å | |
| C14 | C17 | sing | 1.51Å | 1.55Å | |
| C15 | C18 | sing | 1.51Å | 1.51Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.53Å | 1.61Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C19 | C20 | sing | 1.53Å | 1.44Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C20 | C23 | sing | 1.53Å | 1.40Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C23 | C26 | sing | 1.53Å | 1.50Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C26 | C43 | sing | 1.51Å | 1.45Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C43 | O44 | doub | 1.34Å | 1.09Å | |
| C43 | O45 | sing | 1.21Å | 1.32Å | |
| O45 | HO45 | sing | 6.24Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 121.0° | 120.4° |
| C2 | C1 | H1 | 119.5° | 119.8° |
| C1 | C2 | C3 | 120.3° | 119.8° |
| C1 | C2 | H2 | 119.9° | 120.1° |
| C6 | C1 | H1 | 119.5° | 119.8° |
| C1 | C6 | C5 | 120.6° | 120.5° |
| C1 | C6 | H6 | 119.7° | 119.7° |
| C3 | C2 | H2 | 119.9° | 120.1° |
| C2 | C3 | C4 | 118.7° | 119.7° |
| C2 | C3 | C10 | 121.6° | 120.9° |
| C4 | C3 | C10 | 119.7° | 119.4° |
| C3 | C4 | C5 | 119.4° | 119.8° |
| C3 | C4 | C11 | 120.8° | 119.3° |
| C3 | C10 | O7 | 120.3° | 120.1° |
| C3 | C10 | C15 | 117.7° | 119.7° |
| C5 | C4 | C11 | 119.8° | 120.9° |
| C4 | C5 | C6 | 120.0° | 119.7° |
| C4 | C5 | H5 | 120.0° | 120.1° |
| C4 | C11 | C14 | 118.8° | 119.7° |
| C4 | C11 | O16 | 120.2° | 120.1° |
| C6 | C5 | H5 | 120.0° | 120.2° |
| C5 | C6 | H6 | 119.7° | 119.8° |
| O7 | C10 | C15 | 122.0° | 120.1° |
| C10 | C15 | C14 | 123.2° | 120.9° |
| C10 | C15 | C18 | 113.7° | 119.6° |
| C14 | C11 | O16 | 121.0° | 120.1° |
| C11 | C14 | C15 | 119.8° | 120.9° |
| C11 | C14 | C17 | 113.0° | 119.5° |
| C15 | C14 | C17 | 127.2° | 119.5° |
| C14 | C15 | C18 | 123.1° | 119.5° |
| C14 | C17 | H171 | 109.5° | 109.5° |
| C14 | C17 | H172 | 109.5° | 109.4° |
| C14 | C17 | H173 | 109.5° | 109.5° |
| C15 | C18 | C19 | 100.4° | 109.5° |
| C15 | C18 | H181 | 114.5° | 109.4° |
| C15 | C18 | H182 | 112.6° | 109.5° |
| H171 | C17 | H172 | 109.5° | 109.5° |
| H171 | C17 | H173 | 109.4° | 109.5° |
| H172 | C17 | H173 | 109.5° | 109.5° |
| C19 | C18 | H181 | 114.5° | 109.5° |
| C19 | C18 | H182 | 112.6° | 109.5° |
| C18 | C19 | C20 | 161.0° | 109.5° |
| C18 | C19 | H191 | 88.1° | 109.5° |
| C18 | C19 | H192 | 94.8° | 109.5° |
| H181 | C18 | H182 | 102.7° | 109.5° |
| C20 | C19 | H191 | 88.1° | 109.4° |
| C20 | C19 | H192 | 94.8° | 109.5° |
| C19 | C20 | C23 | 93.7° | 109.5° |
| C19 | C20 | H201 | 118.1° | 109.5° |
| C19 | C20 | H202 | 115.1° | 109.5° |
| H191 | C19 | H192 | 161.1° | 109.5° |
| C23 | C20 | H201 | 118.1° | 109.4° |
| C23 | C20 | H202 | 115.1° | 109.5° |
| C20 | C23 | C26 | 96.8° | 109.5° |
| C20 | C23 | H231 | 116.4° | 109.4° |
| C20 | C23 | H232 | 113.9° | 109.5° |
| H201 | C20 | H202 | 98.0° | 109.4° |
| C26 | C23 | H231 | 116.4° | 109.5° |
| C26 | C23 | H232 | 113.9° | 109.5° |
| C23 | C26 | C43 | 124.4° | 109.5° |
| C23 | C26 | H261 | 101.3° | 109.5° |
| C23 | C26 | H262 | 104.7° | 109.5° |
| H231 | C23 | H232 | 100.2° | 109.5° |
| C43 | C26 | H261 | 101.2° | 109.5° |
| C43 | C26 | H262 | 104.8° | 109.5° |
| C26 | C43 | O44 | 133.8° | 120.0° |
| C26 | C43 | O45 | 107.8° | 120.0° |
| H261 | C26 | H262 | 122.1° | 109.5° |
| O44 | C43 | O45 | 118.4° | 120.0° |
| C43 | O45 | HO45 | 109.5° | 90.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | C10 | 179.9° | 180.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.1° |
| C2 | C1 | C6 | H6 | 179.9° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C6 | C1 | C2 | H2 | 179.9° | 180.0° |
| C1 | C6 | C5 | C4 | 0.0° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 180.0° | 180.0° |
| H1 | C1 | C2 | C3 | 179.9° | 179.9° |
| H1 | C1 | C2 | H2 | 0.1° | 0.0° |
| H1 | C1 | C6 | C5 | 179.9° | 180.0° |
| H1 | C1 | C6 | H6 | 0.1° | 0.1° |
| C2 | C3 | C4 | C10 | 179.8° | 179.9° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C2 | C3 | C4 | C11 | 179.9° | 179.6° |
| C2 | C3 | C10 | O7 | 0.1° | 0.0° |
| C2 | C3 | C10 | C15 | 179.9° | 179.9° |
| H2 | C2 | C3 | C4 | 179.9° | 180.0° |
| H2 | C2 | C3 | C10 | 0.1° | 0.1° |
| C3 | C4 | C5 | C11 | 180.0° | 179.6° |
| C3 | C4 | C5 | C6 | 0.0° | 0.1° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C4 | C3 | C10 | O7 | 179.9° | 180.0° |
| C4 | C3 | C10 | C15 | 0.3° | 0.0° |
| C3 | C4 | C11 | C14 | 0.2° | 0.6° |
| C3 | C4 | C11 | O16 | 179.9° | 179.7° |
| C10 | C3 | C4 | C5 | 179.8° | 180.0° |
| C10 | C3 | C4 | C11 | 0.1° | 0.3° |
| C3 | C10 | O7 | C15 | 179.8° | 179.9° |
| C3 | C10 | C15 | C14 | 0.2° | 0.0° |
| C3 | C10 | C15 | C18 | 179.3° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | H6 | 179.9° | 179.9° |
| C5 | C4 | C11 | C14 | 179.8° | 179.8° |
| C5 | C4 | C11 | O16 | 0.1° | 0.1° |
| C11 | C4 | C5 | C6 | 180.0° | 179.7° |
| C11 | C4 | C5 | H5 | 0.0° | 0.4° |
| C4 | C11 | C14 | O16 | 179.9° | 179.7° |
| C4 | C11 | C14 | C15 | 0.3° | 0.6° |
| C4 | C11 | C14 | C17 | 179.5° | 179.7° |
| H5 | C5 | C6 | H6 | 0.1° | 0.0° |
| O7 | C10 | C15 | C14 | 180.0° | 179.9° |
| O7 | C10 | C15 | C18 | 0.5° | 0.0° |
| C10 | C15 | C14 | C11 | 0.1° | 0.3° |
| C10 | C15 | C14 | C18 | 179.5° | 180.0° |
| C10 | C15 | C14 | C17 | 179.7° | 180.0° |
| C10 | C15 | C18 | C19 | 83.8° | 85.0° |
| C10 | C15 | C18 | H181 | 39.4° | 35.0° |
| C10 | C15 | C18 | H182 | 156.3° | 155.0° |
| C11 | C14 | C15 | C17 | 179.8° | 179.8° |
| C11 | C14 | C15 | C18 | 179.6° | 179.7° |
| C11 | C14 | C17 | H171 | 34.2° | 90.2° |
| C11 | C14 | C17 | H172 | 85.8° | 29.7° |
| C11 | C14 | C17 | H173 | 154.2° | 149.7° |
| O16 | C11 | C14 | C15 | 179.8° | 179.7° |
| O16 | C11 | C14 | C17 | 0.4° | 0.0° |
| C15 | C14 | C17 | H171 | 146.0° | 90.0° |
| C15 | C14 | C17 | H172 | 94.0° | 150.0° |
| C15 | C14 | C17 | H173 | 26.0° | 30.0° |
| C14 | C15 | C18 | C19 | 95.8° | 95.0° |
| C14 | C15 | C18 | H181 | 141.0° | 145.0° |
| C14 | C15 | C18 | H182 | 24.2° | 25.0° |
| C17 | C14 | C15 | C18 | 0.2° | 0.0° |
| C14 | C17 | H171 | H172 | 120.0° | 119.9° |
| C14 | C17 | H171 | H173 | 120.0° | 120.0° |
| C14 | C17 | H172 | H173 | 120.0° | 120.0° |
| C15 | C18 | C19 | H181 | 123.2° | 120.0° |
| C15 | C18 | C19 | H182 | 120.0° | 120.0° |
| C15 | C18 | H181 | H182 | 122.4° | 120.0° |
| C15 | C18 | C19 | C20 | 136.3° | 180.0° |
| C15 | C18 | C19 | H191 | 57.5° | 60.0° |
| C15 | C18 | C19 | H192 | 103.7° | 60.0° |
| H171 | C17 | H172 | H173 | 120.0° | 120.1° |
| C19 | C18 | H181 | H182 | 122.4° | 120.0° |
| C18 | C19 | C20 | H191 | 78.7° | 120.0° |
| C18 | C19 | C20 | H192 | 120.0° | 120.0° |
| C18 | C19 | H191 | H192 | 99.4° | 120.0° |
| C18 | C19 | C20 | C23 | 162.7° | 180.0° |
| C18 | C19 | C20 | H201 | 37.9° | 60.0° |
| C18 | C19 | C20 | H202 | 77.3° | 59.9° |
| H181 | C18 | C19 | C20 | 100.6° | 60.0° |
| H181 | C18 | C19 | H191 | 179.3° | 180.0° |
| H181 | C18 | C19 | H192 | 19.4° | 60.0° |
| H182 | C18 | C19 | C20 | 16.3° | 60.0° |
| H182 | C18 | C19 | H191 | 62.4° | 60.0° |
| H182 | C18 | C19 | H192 | 136.3° | NaN° |
| C20 | C19 | H191 | H192 | 99.3° | 120.0° |
| C19 | C20 | C23 | H201 | 124.8° | 120.0° |
| C19 | C20 | C23 | H202 | 120.0° | 120.0° |
| C19 | C20 | H201 | H202 | 124.2° | 120.0° |
| C19 | C20 | C23 | C26 | 160.2° | 180.0° |
| C19 | C20 | C23 | H231 | 36.1° | 60.0° |
| C19 | C20 | C23 | H232 | 79.8° | 60.0° |
| H191 | C19 | C20 | C23 | 118.6° | 60.0° |
| H191 | C19 | C20 | H201 | 116.6° | 180.0° |
| H191 | C19 | C20 | H202 | 1.4° | 60.1° |
| H192 | C19 | C20 | C23 | 42.7° | 60.0° |
| H192 | C19 | C20 | H201 | 82.1° | 60.0° |
| H192 | C19 | C20 | H202 | 162.7° | 179.9° |
| C23 | C20 | H201 | H202 | 124.1° | 120.0° |
| C20 | C23 | C26 | H231 | 124.1° | 119.9° |
| C20 | C23 | C26 | H232 | 120.0° | 120.0° |
| C20 | C23 | H231 | H232 | 123.3° | 120.0° |
| C20 | C23 | C26 | C43 | 167.0° | 180.0° |
| C20 | C23 | C26 | H261 | 54.9° | 60.0° |
| C20 | C23 | C26 | H262 | 72.9° | 60.0° |
| H201 | C20 | C23 | C26 | 75.0° | 60.0° |
| H201 | C20 | C23 | H231 | 160.9° | 180.0° |
| H201 | C20 | C23 | H232 | 45.0° | 60.0° |
| H202 | C20 | C23 | C26 | 40.2° | 60.0° |
| H202 | C20 | C23 | H231 | 83.9° | 60.0° |
| H202 | C20 | C23 | H232 | 160.2° | 180.0° |
| C26 | C23 | H231 | H232 | 123.3° | 120.0° |
| C23 | C26 | C43 | H261 | 112.2° | 120.0° |
| C23 | C26 | C43 | H262 | 120.0° | 120.0° |
| C23 | C26 | H261 | H262 | 115.6° | 120.0° |
| C23 | C26 | C43 | O44 | 6.4° | 180.0° |
| C23 | C26 | C43 | O45 | 173.4° | 0.0° |
| H231 | C23 | C26 | C43 | 68.9° | 60.0° |
| H231 | C23 | C26 | H261 | 179.0° | 179.9° |
| H231 | C23 | C26 | H262 | 51.2° | 59.9° |
| H232 | C23 | C26 | C43 | 47.0° | 60.0° |
| H232 | C23 | C26 | H261 | 65.1° | 60.0° |
| H232 | C23 | C26 | H262 | 167.0° | 180.0° |
| C43 | C26 | H261 | H262 | 115.6° | 120.0° |
| C26 | C43 | O44 | O45 | 179.8° | 180.0° |
| C26 | C43 | O45 | HO45 | 179.8° | 1.6° |
| H261 | C26 | C43 | O44 | 118.6° | 60.0° |
| H261 | C26 | C43 | O45 | 61.2° | 120.0° |
| H262 | C26 | C43 | O44 | 113.6° | 60.0° |
| H262 | C26 | C43 | O45 | 66.6° | 120.0° |
| O44 | C43 | O45 | HO45 | 0.0° | 178.5° |
