XX7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C19 | sing | 1.43Å | 1.45Å | |
| O4 | H4 | sing | 0.97Å | 0.95Å | |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| 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 | 1.49Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | O3 | sing | 1.43Å | 1.43Å | |
| 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 | 1.49Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| C17 | C16 | sing | 1.53Å | 1.54Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| O2 | C16 | sing | 1.43Å | 1.43Å | |
| O2 | H2 | sing | 0.97Å | 0.95Å | |
| C15 | O1 | sing | 1.43Å | 1.41Å | |
| C15 | C16 | sing | 1.53Å | 1.51Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| O1 | C10 | sing | 1.36Å | 1.38Å | |
| C10 | C5 | sing | 1.46Å | 1.40Å | Aromatic |
| C10 | C9 | doub | 1.35Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.41Å | 1.40Å | Aromatic |
| C6 | C1 | doub | 1.37Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | doub | 1.37Å | 1.39Å | Aromatic |
| C2 | HA | sing | 1.08Å | 1.08Å | |
| C3 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | HB | sing | 1.08Å | 1.08Å | |
| C4 | C7 | sing | 1.47Å | 1.40Å | Aromatic |
| C7 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.41Å | 1.41Å | Aromatic |
| C11 | C12 | doub | 1.37Å | 1.39Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | doub | 1.36Å | 1.40Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | C8 | sing | 1.40Å | 1.38Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | sing | 1.41Å | 1.41Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | O4 | H4 | 109.5° | 114.0° |
| O4 | C19 | C18 | 110.1° | 109.5° |
| O4 | C19 | H191 | 109.2° | 109.5° |
| O4 | C19 | H192 | 109.1° | 109.5° |
| C18 | C19 | H191 | 109.2° | 109.5° |
| C18 | C19 | H192 | 109.1° | 109.5° |
| C19 | C18 | C20 | 112.0° | 109.5° |
| C19 | C18 | N | 110.2° | 109.5° |
| C19 | C18 | H18 | 107.4° | 109.5° |
| H191 | C19 | H192 | 110.0° | 109.5° |
| C20 | C18 | N | 110.0° | 109.5° |
| C20 | C18 | H18 | 107.7° | 109.5° |
| C18 | C20 | O3 | 110.9° | 109.5° |
| C18 | C20 | H201 | 109.0° | 109.5° |
| C18 | C20 | H202 | 108.7° | 109.4° |
| N | C18 | H18 | 109.5° | 109.4° |
| C18 | N | C17 | 113.6° | 111.0° |
| C18 | N | H | 108.1° | 111.0° |
| O3 | C20 | H201 | 109.0° | 109.5° |
| O3 | C20 | H202 | 108.7° | 109.5° |
| C20 | O3 | H3 | 109.5° | 114.0° |
| H201 | C20 | H202 | 110.5° | 109.4° |
| C17 | N | H | 108.1° | 111.0° |
| N | C17 | C16 | 109.3° | 109.5° |
| N | C17 | H171 | 109.5° | 109.5° |
| N | C17 | H172 | 109.6° | 109.4° |
| C16 | C17 | H171 | 109.5° | 109.4° |
| C16 | C17 | H172 | 109.6° | 109.5° |
| C17 | C16 | O2 | 109.8° | 109.5° |
| C17 | C16 | C15 | 109.4° | 109.5° |
| C17 | C16 | H16 | 109.2° | 109.5° |
| H171 | C17 | H172 | 109.3° | 109.5° |
| C16 | O2 | H2 | 109.5° | 113.9° |
| O2 | C16 | C15 | 109.4° | 109.5° |
| O2 | C16 | H16 | 109.3° | 109.4° |
| O1 | C15 | C16 | 105.2° | 109.5° |
| O1 | C15 | H151 | 110.9° | 109.5° |
| O1 | C15 | H152 | 111.8° | 109.5° |
| C15 | O1 | C10 | 121.5° | 117.0° |
| C16 | C15 | H151 | 110.9° | 109.5° |
| C16 | C15 | H152 | 111.8° | 109.5° |
| C15 | C16 | H16 | 109.7° | 109.5° |
| H151 | C15 | H152 | 106.2° | 109.4° |
| O1 | C10 | C5 | 117.0° | 119.7° |
| O1 | C10 | C9 | 121.6° | 119.7° |
| C5 | C10 | C9 | 121.4° | 120.6° |
| C10 | C5 | C6 | 120.1° | 121.3° |
| C10 | C5 | C4 | 120.5° | 119.4° |
| C10 | C9 | C8 | 118.7° | 121.5° |
| C10 | C9 | H9 | 120.6° | 119.3° |
| C6 | C5 | C4 | 119.4° | 119.4° |
| C5 | C6 | C1 | 121.5° | 119.7° |
| C5 | C6 | H6 | 119.2° | 120.1° |
| C5 | C4 | C3 | 118.5° | 119.6° |
| C5 | C4 | C7 | 118.5° | 118.8° |
| C1 | C6 | H6 | 119.2° | 120.2° |
| C6 | C1 | C2 | 119.3° | 120.9° |
| C6 | C1 | H1 | 120.4° | 119.6° |
| C2 | C1 | H1 | 120.4° | 119.5° |
| C1 | C2 | C3 | 119.8° | 120.7° |
| C1 | C2 | HA | 120.1° | 119.6° |
| C3 | C2 | HA | 120.1° | 119.7° |
| C2 | C3 | C4 | 121.5° | 119.7° |
| C2 | C3 | HB | 119.2° | 120.1° |
| C4 | C3 | HB | 119.3° | 120.2° |
| C3 | C4 | C7 | 122.9° | 121.5° |
| C4 | C7 | C11 | 121.1° | 121.1° |
| C4 | C7 | C8 | 120.4° | 119.3° |
| C11 | C7 | C8 | 118.6° | 119.7° |
| C7 | C11 | C12 | 120.2° | 119.8° |
| C7 | C11 | H11 | 119.9° | 120.1° |
| C7 | C8 | C14 | 121.1° | 119.1° |
| C7 | C8 | C9 | 120.5° | 120.4° |
| C12 | C11 | H11 | 119.9° | 120.1° |
| C11 | C12 | C13 | 120.8° | 120.7° |
| C11 | C12 | H12 | 119.6° | 119.6° |
| C13 | C12 | H12 | 119.6° | 119.6° |
| C12 | C13 | C14 | 119.7° | 120.9° |
| C12 | C13 | H13 | 120.2° | 119.6° |
| C14 | C13 | H13 | 120.2° | 119.5° |
| C13 | C14 | C8 | 119.6° | 119.8° |
| C13 | C14 | H14 | 120.2° | 120.1° |
| C8 | C14 | H14 | 120.2° | 120.1° |
| C14 | C8 | C9 | 118.4° | 120.5° |
| C8 | C9 | H9 | 120.7° | 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 | 119.7° | 120.0° |
| O4 | C19 | H191 | H192 | 119.7° | 120.0° |
| O4 | C19 | C18 | C20 | 156.8° | 55.0° |
| O4 | C19 | C18 | N | 80.4° | 65.0° |
| O4 | C19 | C18 | H18 | 38.8° | 175.0° |
| H4 | O4 | C19 | C18 | 117.5° | 180.0° |
| H4 | O4 | C19 | H191 | 122.6° | 60.0° |
| H4 | O4 | C19 | H192 | 2.3° | 60.0° |
| C18 | C19 | H191 | H192 | 119.7° | 120.0° |
| C19 | C18 | C20 | N | 122.9° | 120.0° |
| C19 | C18 | C20 | H18 | 117.8° | 120.0° |
| C19 | C18 | N | H18 | 117.9° | 120.0° |
| C19 | C18 | C20 | O3 | 178.8° | 55.0° |
| C19 | C18 | C20 | H201 | 58.8° | 175.0° |
| C19 | C18 | C20 | H202 | 61.8° | 65.1° |
| C19 | C18 | N | C17 | 141.7° | 85.0° |
| C19 | C18 | N | H | 98.3° | 39.0° |
| H191 | C19 | C18 | C20 | 36.8° | 175.0° |
| H191 | C19 | C18 | N | 159.6° | 55.0° |
| H191 | C19 | C18 | H18 | 81.2° | 65.0° |
| H192 | C19 | C18 | C20 | 83.5° | 65.0° |
| H192 | C19 | C18 | N | 39.3° | 175.0° |
| H192 | C19 | C18 | H18 | 158.5° | 55.0° |
| C20 | C18 | N | H18 | 118.1° | 120.0° |
| C18 | C20 | O3 | H201 | 120.0° | 120.0° |
| C18 | C20 | O3 | H202 | 119.4° | 120.0° |
| C18 | C20 | H201 | H202 | 119.4° | 120.0° |
| C18 | C20 | O3 | H3 | 132.8° | 180.0° |
| C20 | C18 | N | C17 | 94.4° | 155.0° |
| C20 | C18 | N | H | 25.6° | 81.0° |
| N | C18 | C20 | O3 | 58.3° | 65.0° |
| N | C18 | C20 | H201 | 178.3° | 55.0° |
| N | C18 | C20 | H202 | 61.1° | 174.9° |
| C18 | N | C17 | H | 120.0° | 124.0° |
| C18 | N | C17 | C16 | 165.2° | 180.0° |
| C18 | N | C17 | H171 | 74.8° | 60.0° |
| C18 | N | C17 | H172 | 45.1° | 60.0° |
| H18 | C18 | C20 | O3 | 61.0° | 175.0° |
| H18 | C18 | C20 | H201 | 59.0° | 65.0° |
| H18 | C18 | C20 | H202 | 179.6° | 55.0° |
| H18 | C18 | N | C17 | 23.8° | 35.0° |
| H18 | C18 | N | H | 143.8° | 158.9° |
| O3 | C20 | H201 | H202 | 119.4° | 120.0° |
| H201 | C20 | O3 | H3 | 12.8° | 59.9° |
| H202 | C20 | O3 | H3 | 107.7° | 60.0° |
| N | C17 | C16 | H171 | 120.0° | 120.0° |
| N | C17 | C16 | H172 | 120.1° | 120.0° |
| N | C17 | H171 | H172 | 120.1° | 120.0° |
| N | C17 | C16 | O2 | 79.6° | 60.0° |
| N | C17 | C16 | C15 | 160.3° | 180.0° |
| N | C17 | C16 | H16 | 40.2° | 60.0° |
| H | N | C17 | C16 | 45.2° | 56.0° |
| H | N | C17 | H171 | 165.2° | 63.9° |
| H | N | C17 | H172 | 74.9° | 176.0° |
| C16 | C17 | H171 | H172 | 120.1° | 120.1° |
| C17 | C16 | O2 | C15 | 120.1° | 120.0° |
| C17 | C16 | O2 | H16 | 119.8° | 120.0° |
| C17 | C16 | O2 | H2 | 2.3° | 60.0° |
| C17 | C16 | C15 | O1 | 42.3° | 175.0° |
| C17 | C16 | C15 | H16 | 119.8° | 120.0° |
| C17 | C16 | C15 | H151 | 77.7° | 65.0° |
| C17 | C16 | C15 | H152 | 163.9° | 55.0° |
| H171 | C17 | C16 | O2 | 160.4° | 180.0° |
| H171 | C17 | C16 | C15 | 40.3° | 60.0° |
| H171 | C17 | C16 | H16 | 79.8° | 60.0° |
| H172 | C17 | C16 | O2 | 40.5° | 60.0° |
| H172 | C17 | C16 | C15 | 79.6° | 60.0° |
| H172 | C17 | C16 | H16 | 160.3° | 179.9° |
| O2 | C16 | C15 | O1 | 78.1° | 65.0° |
| O2 | C16 | C15 | H16 | 119.8° | 120.0° |
| O2 | C16 | C15 | H151 | 161.9° | 55.0° |
| O2 | C16 | C15 | H152 | 43.5° | 175.0° |
| H2 | O2 | C16 | C15 | 122.4° | 60.0° |
| H2 | O2 | C16 | H16 | 117.5° | 180.0° |
| O1 | C15 | C16 | H151 | 120.0° | 120.0° |
| O1 | C15 | C16 | H152 | 121.6° | 120.0° |
| O1 | C15 | H151 | H152 | 121.7° | 120.0° |
| C15 | O1 | C10 | C5 | 161.9° | 180.0° |
| C15 | O1 | C10 | C9 | 16.7° | 0.3° |
| O1 | C15 | C16 | H16 | 162.1° | 55.0° |
| C16 | C15 | H151 | H152 | 121.7° | 120.0° |
| C16 | C15 | O1 | C10 | 167.9° | 180.0° |
| H151 | C15 | O1 | C10 | 47.9° | 60.0° |
| H151 | C15 | C16 | H16 | 42.1° | 175.0° |
| H152 | C15 | O1 | C10 | 70.5° | 60.0° |
| H152 | C15 | C16 | H16 | 76.3° | 65.0° |
| O1 | C10 | C5 | C9 | 178.6° | 179.7° |
| O1 | C10 | C5 | C6 | 0.7° | 0.1° |
| O1 | C10 | C5 | C4 | 179.2° | 180.0° |
| O1 | C10 | C9 | C8 | 179.1° | 179.7° |
| O1 | C10 | C9 | H9 | 0.9° | 0.1° |
| C10 | C5 | C6 | C4 | 179.8° | 180.0° |
| C10 | C5 | C6 | C1 | 178.1° | 180.0° |
| C10 | C5 | C6 | H6 | 1.9° | 0.1° |
| C10 | C5 | C4 | C3 | 178.7° | 179.9° |
| C10 | C5 | C4 | C7 | 0.8° | 0.0° |
| C5 | C10 | C9 | C8 | 2.3° | 0.6° |
| C5 | C10 | C9 | H9 | 177.7° | 179.7° |
| C9 | C10 | C5 | C6 | 179.3° | 179.7° |
| C9 | C10 | C5 | C4 | 0.5° | 0.3° |
| C10 | C9 | C8 | C7 | 2.8° | 0.6° |
| C10 | C9 | C8 | C14 | 177.8° | 179.6° |
| C10 | C9 | C8 | H9 | 180.0° | 179.7° |
| C5 | C6 | C1 | H6 | 180.0° | 179.9° |
| C5 | C6 | C1 | C2 | 1.3° | 0.1° |
| C5 | C6 | C1 | H1 | 178.7° | 180.0° |
| C6 | C5 | C4 | C3 | 1.2° | 0.0° |
| C6 | C5 | C4 | C7 | 179.3° | 179.9° |
| C4 | C5 | C6 | C1 | 1.7° | 0.0° |
| C4 | C5 | C6 | H6 | 178.3° | 180.0° |
| C5 | C4 | C3 | C2 | 0.2° | 0.0° |
| C5 | C4 | C3 | C7 | 179.5° | 179.9° |
| C5 | C4 | C3 | HB | 179.8° | 179.9° |
| C5 | C4 | C7 | C11 | 177.8° | 180.0° |
| C5 | C4 | C7 | C8 | 0.3° | 0.1° |
| C6 | C1 | C2 | H1 | 180.0° | 179.9° |
| C6 | C1 | C2 | C3 | 0.2° | 0.1° |
| C6 | C1 | C2 | HA | 179.8° | 180.0° |
| H6 | C6 | C1 | C2 | 178.8° | 180.0° |
| H6 | C6 | C1 | H1 | 1.3° | 0.1° |
| C1 | C2 | C3 | HA | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.3° | 0.0° |
| C1 | C2 | C3 | HB | 179.7° | 180.0° |
| H1 | C1 | C2 | C3 | 179.8° | 180.0° |
| H1 | C1 | C2 | HA | 0.2° | 0.1° |
| C2 | C3 | C4 | HB | 180.0° | 180.0° |
| C2 | C3 | C4 | C7 | 179.6° | 179.9° |
| HA | C2 | C3 | C4 | 179.7° | 180.0° |
| HA | C2 | C3 | HB | 0.3° | 0.1° |
| C3 | C4 | C7 | C11 | 2.8° | 0.0° |
| C3 | C4 | C7 | C8 | 179.1° | 180.0° |
| HB | C3 | C4 | C7 | 0.4° | 0.0° |
| C4 | C7 | C11 | C8 | 178.1° | 180.0° |
| C4 | C7 | C11 | C12 | 179.8° | 180.0° |
| C4 | C7 | C11 | H11 | 0.2° | 0.0° |
| C4 | C7 | C8 | C14 | 179.2° | 180.0° |
| C4 | C7 | C8 | C9 | 1.5° | 0.2° |
| C7 | C11 | C12 | H11 | 180.0° | 179.9° |
| C7 | C11 | C12 | C13 | 1.1° | 0.0° |
| C7 | C11 | C12 | H12 | 178.9° | 179.9° |
| C11 | C7 | C8 | C14 | 1.0° | 0.1° |
| C11 | C7 | C8 | C9 | 179.6° | 179.8° |
| C8 | C7 | C11 | C12 | 1.7° | 0.0° |
| C8 | C7 | C11 | H11 | 178.3° | 180.0° |
| C7 | C8 | C14 | C13 | 0.2° | 0.0° |
| C7 | C8 | C14 | C9 | 179.4° | 179.8° |
| C7 | C8 | C14 | H14 | 179.8° | 180.0° |
| C7 | C8 | C9 | H9 | 177.2° | 179.8° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C11 | C12 | C13 | H13 | 179.9° | 180.0° |
| H11 | C11 | C12 | C13 | 178.9° | 179.9° |
| H11 | C11 | C12 | H12 | 1.2° | 0.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C8 | 0.8° | 0.0° |
| C12 | C13 | C14 | H14 | 179.2° | 180.0° |
| H12 | C12 | C13 | C14 | 179.9° | 180.0° |
| H12 | C12 | C13 | H13 | 0.1° | 0.1° |
| C13 | C14 | C8 | H14 | 180.0° | 180.0° |
| C13 | C14 | C8 | C9 | 179.2° | 179.8° |
| H13 | C13 | C14 | C8 | 179.2° | 180.0° |
| H13 | C13 | C14 | H14 | 0.7° | 0.0° |
| C14 | C8 | C9 | H9 | 2.2° | 0.1° |
| H14 | C14 | C8 | C9 | 0.8° | 0.2° |
