XX6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C19 | sing | 1.43Å | 1.38Å | |
| O4 | H4 | sing | 0.97Å | 0.95Å | |
| C19 | C18 | sing | 1.53Å | 1.51Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C18 | C20 | sing | 1.53Å | 1.52Å | |
| C18 | N | sing | 1.47Å | 1.50Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | O3 | sing | 1.43Å | 1.41Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| O3 | H3 | sing | 0.97Å | 0.95Å | |
| N | C17 | sing | 1.47Å | 1.52Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| C17 | C16 | sing | 1.53Å | 1.50Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C16 | O2 | sing | 1.43Å | 1.42Å | |
| C16 | C15 | sing | 1.53Å | 1.51Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| O2 | H2 | sing | 0.97Å | 0.95Å | |
| C15 | O1 | sing | 1.43Å | 1.41Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| O1 | C10 | sing | 1.36Å | 1.35Å | |
| C10 | C5 | sing | 1.46Å | 1.40Å | Aromatic |
| C10 | C9 | doub | 1.35Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C5 | C4 | doub | 1.41Å | 1.39Å | Aromatic |
| C6 | C1 | doub | 1.37Å | 1.37Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | doub | 1.37Å | 1.40Å | Aromatic |
| C2 | HA | sing | 1.08Å | 1.08Å | |
| C3 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C3 | HB | sing | 1.08Å | 1.08Å | |
| C4 | C7 | sing | 1.47Å | 1.40Å | Aromatic |
| C7 | C11 | sing | 1.40Å | 1.42Å | Aromatic |
| C7 | C8 | doub | 1.41Å | 1.40Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | doub | 1.37Å | 1.40Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | doub | 1.36Å | 1.39Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.41Å | 1.41Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | O4 | H4 | 109.5° | 114.0° |
| O4 | C19 | C18 | 108.6° | 109.5° |
| O4 | C19 | H191 | 109.8° | 109.5° |
| O4 | C19 | H192 | 109.9° | 109.5° |
| C18 | C19 | H191 | 109.7° | 109.4° |
| C18 | C19 | H192 | 110.0° | 109.5° |
| C19 | C18 | C20 | 99.8° | 109.5° |
| C19 | C18 | N | 116.6° | 109.5° |
| C19 | C18 | H18 | 110.4° | 109.5° |
| H191 | C19 | H192 | 108.8° | 109.4° |
| C20 | C18 | N | 106.2° | 109.4° |
| C20 | C18 | H18 | 120.1° | 109.4° |
| C18 | C20 | O3 | 114.0° | 109.5° |
| C18 | C20 | H201 | 108.0° | 109.4° |
| C18 | C20 | H202 | 106.9° | 109.5° |
| N | C18 | H18 | 104.4° | 109.5° |
| C18 | N | C17 | 124.7° | 111.0° |
| C18 | N | H | 104.7° | 111.0° |
| O3 | C20 | H201 | 108.0° | 109.5° |
| O3 | C20 | H202 | 106.9° | 109.5° |
| C20 | O3 | H3 | 109.5° | 114.0° |
| H201 | C20 | H202 | 113.1° | 109.5° |
| C17 | N | H | 104.7° | 111.0° |
| N | C17 | C16 | 115.9° | 109.4° |
| N | C17 | H171 | 107.4° | 109.6° |
| N | C17 | H172 | 105.9° | 109.5° |
| C16 | C17 | H171 | 107.4° | 109.4° |
| C16 | C17 | H172 | 105.9° | 109.4° |
| C17 | C16 | O2 | 105.5° | 109.5° |
| C17 | C16 | C15 | 109.7° | 109.5° |
| C17 | C16 | H16 | 111.7° | 109.5° |
| H171 | C17 | H172 | 114.7° | 109.5° |
| O2 | C16 | C15 | 109.0° | 109.5° |
| O2 | C16 | H16 | 112.4° | 109.4° |
| C16 | O2 | H2 | 109.5° | 114.0° |
| C15 | C16 | H16 | 108.5° | 109.5° |
| C16 | C15 | O1 | 110.5° | 109.5° |
| C16 | C15 | H151 | 109.1° | 109.5° |
| C16 | C15 | H152 | 108.9° | 109.5° |
| O1 | C15 | H151 | 109.1° | 109.5° |
| O1 | C15 | H152 | 108.9° | 109.5° |
| C15 | O1 | C10 | 117.9° | 117.0° |
| H151 | C15 | H152 | 110.4° | 109.5° |
| O1 | C10 | C5 | 116.0° | 119.7° |
| O1 | C10 | C9 | 123.8° | 119.7° |
| C5 | C10 | C9 | 120.1° | 120.5° |
| C10 | C5 | C6 | 119.1° | 121.2° |
| C10 | C5 | C4 | 120.5° | 119.4° |
| C10 | C9 | C8 | 119.3° | 121.6° |
| C10 | C9 | H9 | 120.4° | 119.2° |
| C6 | C5 | C4 | 120.1° | 119.3° |
| C5 | C6 | C1 | 121.3° | 119.7° |
| C5 | C6 | H6 | 119.3° | 120.1° |
| C5 | C4 | C3 | 118.7° | 119.7° |
| C5 | C4 | C7 | 119.5° | 118.8° |
| C1 | C6 | H6 | 119.3° | 120.2° |
| C6 | C1 | C2 | 118.3° | 120.9° |
| C6 | C1 | H1 | 120.9° | 119.5° |
| C2 | C1 | H1 | 120.9° | 119.6° |
| C1 | C2 | C3 | 122.1° | 120.8° |
| C1 | C2 | HA | 118.9° | 119.6° |
| C3 | C2 | HA | 119.0° | 119.6° |
| C2 | C3 | C4 | 119.4° | 119.6° |
| C2 | C3 | HB | 120.3° | 120.2° |
| C4 | C3 | HB | 120.3° | 120.2° |
| C3 | C4 | C7 | 121.6° | 121.5° |
| C4 | C7 | C11 | 120.3° | 121.1° |
| C4 | C7 | C8 | 119.8° | 119.3° |
| C11 | C7 | C8 | 119.8° | 119.7° |
| C7 | C11 | H11 | 121.0° | 120.1° |
| C7 | C11 | C12 | 118.0° | 119.8° |
| C7 | C8 | C14 | 120.1° | 119.1° |
| C7 | C8 | C9 | 120.4° | 120.4° |
| H11 | C11 | C12 | 121.0° | 120.1° |
| C11 | C12 | H12 | 118.6° | 119.6° |
| C11 | C12 | C13 | 122.7° | 120.7° |
| H12 | C12 | C13 | 118.7° | 119.7° |
| C12 | C13 | H13 | 120.6° | 119.5° |
| C12 | C13 | C14 | 118.8° | 120.9° |
| H13 | C13 | C14 | 120.6° | 119.5° |
| C13 | C14 | H14 | 119.7° | 120.1° |
| C13 | C14 | C8 | 120.6° | 119.8° |
| H14 | C14 | C8 | 119.7° | 120.1° |
| C14 | C8 | C9 | 119.6° | 120.5° |
| C8 | C9 | H9 | 120.3° | 119.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C19 | C18 | H191 | 120.0° | 120.0° |
| O4 | C19 | C18 | H192 | 120.3° | 120.0° |
| O4 | C19 | H191 | H192 | 120.3° | 120.0° |
| O4 | C19 | C18 | C20 | 137.4° | 55.0° |
| O4 | C19 | C18 | N | 108.8° | 65.0° |
| O4 | C19 | C18 | H18 | 10.0° | 175.0° |
| H4 | O4 | C19 | C18 | 6.0° | 180.0° |
| H4 | O4 | C19 | H191 | 114.0° | 60.0° |
| H4 | O4 | C19 | H192 | 126.4° | 60.0° |
| C18 | C19 | H191 | H192 | 120.4° | 120.0° |
| C19 | C18 | C20 | N | 121.5° | 120.0° |
| C19 | C18 | C20 | H18 | 120.6° | 120.0° |
| C19 | C18 | N | H18 | 122.1° | 120.1° |
| C19 | C18 | C20 | O3 | 156.8° | 55.0° |
| C19 | C18 | C20 | H201 | 83.3° | 175.0° |
| C19 | C18 | C20 | H202 | 38.8° | 65.0° |
| C19 | C18 | N | C17 | 90.2° | 155.0° |
| C19 | C18 | N | H | 29.9° | 31.1° |
| H191 | C19 | C18 | C20 | 102.6° | 175.0° |
| H191 | C19 | C18 | N | 11.2° | 55.0° |
| H191 | C19 | C18 | H18 | 130.0° | 65.0° |
| H192 | C19 | C18 | C20 | 17.1° | 65.0° |
| H192 | C19 | C18 | N | 130.9° | 175.0° |
| H192 | C19 | C18 | H18 | 110.3° | 55.0° |
| C20 | C18 | N | H18 | 127.8° | 119.9° |
| C18 | C20 | O3 | H201 | 120.0° | 120.0° |
| C18 | C20 | O3 | H202 | 118.0° | 120.0° |
| C18 | C20 | H201 | H202 | 118.1° | 120.0° |
| C18 | C20 | O3 | H3 | 109.9° | 180.0° |
| C20 | C18 | N | C17 | 159.8° | 85.0° |
| C20 | C18 | N | H | 80.2° | 151.1° |
| N | C18 | C20 | O3 | 81.7° | 65.0° |
| N | C18 | C20 | H201 | 38.3° | 55.0° |
| N | C18 | C20 | H202 | 160.3° | 175.0° |
| C18 | N | C17 | H | 120.0° | 123.9° |
| C18 | N | C17 | C16 | 43.6° | 180.0° |
| C18 | N | C17 | H171 | 76.3° | 60.0° |
| C18 | N | C17 | H172 | 160.7° | 60.1° |
| H18 | C18 | C20 | O3 | 36.2° | 175.0° |
| H18 | C18 | C20 | H201 | 156.1° | 65.0° |
| H18 | C18 | C20 | H202 | 81.8° | 55.0° |
| H18 | C18 | N | C17 | 31.9° | 34.9° |
| H18 | C18 | N | H | 151.9° | 89.0° |
| O3 | C20 | H201 | H202 | 118.1° | 120.0° |
| H201 | C20 | O3 | H3 | 10.1° | 60.0° |
| H202 | C20 | O3 | H3 | 132.2° | 60.0° |
| N | C17 | C16 | H171 | 120.0° | 120.1° |
| N | C17 | C16 | H172 | 117.0° | 120.0° |
| N | C17 | H171 | H172 | 117.4° | 120.1° |
| N | C17 | C16 | O2 | 87.9° | 65.0° |
| N | C17 | C16 | C15 | 154.9° | 175.0° |
| N | C17 | C16 | H16 | 34.6° | 55.0° |
| H | N | C17 | C16 | 163.6° | 56.1° |
| H | N | C17 | H171 | 43.7° | 63.9° |
| H | N | C17 | H172 | 79.3° | 176.0° |
| C16 | C17 | H171 | H172 | 117.3° | 119.9° |
| C17 | C16 | O2 | C15 | 117.7° | 120.0° |
| C17 | C16 | O2 | H16 | 122.0° | 120.0° |
| C17 | C16 | C15 | H16 | 122.3° | 120.0° |
| C17 | C16 | O2 | H2 | 92.2° | 60.0° |
| C17 | C16 | C15 | O1 | 168.8° | 175.0° |
| C17 | C16 | C15 | H151 | 48.8° | 65.0° |
| C17 | C16 | C15 | H152 | 71.7° | 55.0° |
| H171 | C17 | C16 | O2 | 32.1° | 55.1° |
| H171 | C17 | C16 | C15 | 85.1° | 65.0° |
| H171 | C17 | C16 | H16 | 154.6° | 175.0° |
| H172 | C17 | C16 | O2 | 155.1° | 175.0° |
| H172 | C17 | C16 | C15 | 37.8° | 55.0° |
| H172 | C17 | C16 | H16 | 82.5° | 65.0° |
| O2 | C16 | C15 | H16 | 122.7° | 120.0° |
| O2 | C16 | C15 | O1 | 53.7° | 65.0° |
| O2 | C16 | C15 | H151 | 66.3° | 55.0° |
| O2 | C16 | C15 | H152 | 173.2° | 175.0° |
| C15 | C16 | O2 | H2 | 150.1° | 60.0° |
| C16 | C15 | O1 | H151 | 120.0° | 120.0° |
| C16 | C15 | O1 | H152 | 119.5° | 120.0° |
| C16 | C15 | H151 | H152 | 119.6° | 120.0° |
| C16 | C15 | O1 | C10 | 179.3° | 180.0° |
| H16 | C16 | O2 | H2 | 29.8° | 180.0° |
| H16 | C16 | C15 | O1 | 69.0° | 55.0° |
| H16 | C16 | C15 | H151 | 171.0° | 175.0° |
| H16 | C16 | C15 | H152 | 50.5° | 65.0° |
| O1 | C15 | H151 | H152 | 119.6° | 120.0° |
| C15 | O1 | C10 | C5 | 171.0° | 180.0° |
| C15 | O1 | C10 | C9 | 13.0° | 0.2° |
| H151 | C15 | O1 | C10 | 60.7° | 60.0° |
| H152 | C15 | O1 | C10 | 59.8° | 60.0° |
| O1 | C10 | C5 | C9 | 176.1° | 179.8° |
| O1 | C10 | C5 | C6 | 3.2° | 0.0° |
| O1 | C10 | C5 | C4 | 178.0° | 180.0° |
| O1 | C10 | C9 | C8 | 179.6° | 179.8° |
| O1 | C10 | C9 | H9 | 0.4° | 0.0° |
| C10 | C5 | C6 | C4 | 174.9° | 180.0° |
| C10 | C5 | C6 | C1 | 177.0° | 180.0° |
| C10 | C5 | C6 | H6 | 3.0° | 0.0° |
| C10 | C5 | C4 | C3 | 178.0° | 179.9° |
| C10 | C5 | C4 | C7 | 5.9° | 0.0° |
| C5 | C10 | C9 | C8 | 3.8° | 0.5° |
| C5 | C10 | C9 | H9 | 176.2° | 179.7° |
| C9 | C10 | C5 | C6 | 179.3° | 179.8° |
| C9 | C10 | C5 | C4 | 5.8° | 0.2° |
| C10 | C9 | C8 | C7 | 1.9° | 0.4° |
| C10 | C9 | C8 | C14 | 179.7° | 179.7° |
| C10 | C9 | C8 | H9 | 180.0° | 179.8° |
| C5 | C6 | C1 | H6 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 1.0° | 0.1° |
| C5 | C6 | C1 | H1 | 179.0° | 180.0° |
| C6 | C5 | C4 | C3 | 3.2° | 0.0° |
| C6 | C5 | C4 | C7 | 179.3° | 179.9° |
| C4 | C5 | C6 | C1 | 2.2° | 0.0° |
| C4 | C5 | C6 | H6 | 177.8° | 180.0° |
| C5 | C4 | C3 | C2 | 3.2° | 0.1° |
| C5 | C4 | C3 | C7 | 176.0° | 179.9° |
| C5 | C4 | C3 | HB | 176.8° | 180.0° |
| C5 | C4 | C7 | C11 | 178.7° | 179.9° |
| C5 | C4 | C7 | C8 | 4.0° | 0.1° |
| C6 | C1 | C2 | H1 | 180.0° | 179.9° |
| C6 | C1 | C2 | C3 | 1.0° | 0.0° |
| C6 | C1 | C2 | HA | 179.0° | 180.0° |
| H6 | C6 | C1 | C2 | 179.0° | 180.0° |
| H6 | C6 | C1 | H1 | 1.0° | 0.1° |
| C1 | C2 | C3 | HA | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 2.1° | 0.0° |
| C1 | C2 | C3 | HB | 177.9° | 180.0° |
| H1 | C1 | C2 | C3 | 179.0° | 179.9° |
| H1 | C1 | C2 | HA | 1.0° | 0.1° |
| C2 | C3 | C4 | HB | 180.0° | 180.0° |
| C2 | C3 | C4 | C7 | 179.2° | 180.0° |
| HA | C2 | C3 | C4 | 177.9° | 180.0° |
| HA | C2 | C3 | HB | 2.1° | 0.0° |
| C3 | C4 | C7 | C11 | 2.7° | 0.0° |
| C3 | C4 | C7 | C8 | 180.0° | 180.0° |
| HB | C3 | C4 | C7 | 0.8° | 0.0° |
| C4 | C7 | C11 | C8 | 177.3° | 180.0° |
| C4 | C7 | C11 | H11 | 1.1° | 0.0° |
| C4 | C7 | C11 | C12 | 178.9° | 180.0° |
| C4 | C7 | C8 | C14 | 179.5° | 180.0° |
| C4 | C7 | C8 | C9 | 2.0° | 0.2° |
| C7 | C11 | H11 | C12 | 180.0° | 180.0° |
| C7 | C11 | C12 | H12 | 179.6° | 180.0° |
| C7 | C11 | C12 | C13 | 0.5° | 0.0° |
| C11 | C7 | C8 | C14 | 2.3° | 0.0° |
| C11 | C7 | C8 | C9 | 179.3° | 179.8° |
| C8 | C7 | C11 | H11 | 178.4° | 180.0° |
| C8 | C7 | C11 | C12 | 1.6° | 0.0° |
| C7 | C8 | C14 | C13 | 1.8° | 0.0° |
| C7 | C8 | C14 | H14 | 178.2° | 179.9° |
| C7 | C8 | C14 | C9 | 178.4° | 179.9° |
| C7 | C8 | C9 | H9 | 178.1° | 179.8° |
| H11 | C11 | C12 | H12 | 0.5° | 0.0° |
| H11 | C11 | C12 | C13 | 179.5° | 180.0° |
| C11 | C12 | H12 | C13 | 180.0° | 180.0° |
| C11 | C12 | C13 | H13 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.0° | 0.0° |
| H12 | C12 | C13 | H13 | 0.0° | 0.0° |
| H12 | C12 | C13 | C14 | 180.0° | 180.0° |
| C12 | C13 | H13 | C14 | 180.0° | 180.0° |
| C12 | C13 | C14 | H14 | 179.3° | 180.0° |
| C12 | C13 | C14 | C8 | 0.7° | 0.0° |
| H13 | C13 | C14 | H14 | 0.6° | 0.0° |
| H13 | C13 | C14 | C8 | 179.4° | 180.0° |
| C13 | C14 | H14 | C8 | 180.0° | 180.0° |
| C13 | C14 | C8 | C9 | 179.8° | 179.8° |
| H14 | C14 | C8 | C9 | 0.2° | 0.2° |
| C14 | C8 | C9 | H9 | 0.4° | 0.1° |
