A62
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.42Å | |
| C | C1 | sing | 1.53Å | 1.53Å | |
| N | C2 | sing | 1.47Å | 1.48Å | |
| N | C3 | sing | 1.47Å | 1.50Å | |
| N | C11 | sing | 1.35Å | 1.35Å | |
| CL | C8 | sing | 1.74Å | 1.81Å | |
| C1 | C2 | sing | 1.54Å | 1.54Å | |
| C1 | C4 | sing | 1.55Å | 1.52Å | |
| O1 | C11 | doub | 1.21Å | 1.25Å | |
| CL1 | C18 | sing | 1.74Å | 1.80Å | |
| O2 | C13 | sing | 1.43Å | 1.44Å | |
| C3 | C4 | sing | 1.55Å | 1.55Å | |
| C4 | C5 | sing | 1.51Å | 1.52Å | |
| C5 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
| C5 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.41Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.36Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.41Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.42Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.54Å | |
| C12 | C13 | sing | 1.53Å | 1.55Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.42Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.42Å | Aromatic |
| C | H | sing | 1.09Å | 1.10Å | |
| C | HA | sing | 1.09Å | 1.10Å | |
| O | HO | sing | 0.97Å | 0.95Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | C1 | 112.9° | 109.5° |
| O | C | H | 108.6° | 109.5° |
| O | C | HA | 108.6° | 109.4° |
| C | O | HO | 109.5° | 114.0° |
| C | C1 | C2 | 110.4° | 110.7° |
| C | C1 | C4 | 110.5° | 110.7° |
| C1 | C | H | 108.6° | 109.5° |
| C1 | C | HA | 108.6° | 109.5° |
| C | C1 | H1 | 110.6° | 110.7° |
| C2 | N | C3 | 110.7° | 108.7° |
| C2 | N | C11 | 125.5° | 125.7° |
| N | C2 | C1 | 102.0° | 107.3° |
| N | C2 | H2 | 111.3° | 109.9° |
| N | C2 | H2A | 111.3° | 109.9° |
| C3 | N | C11 | 123.7° | 125.7° |
| N | C3 | C4 | 103.1° | 104.8° |
| N | C3 | H3 | 111.1° | 110.3° |
| N | C3 | H3A | 111.1° | 110.4° |
| N | C11 | O1 | 120.6° | 120.0° |
| N | C11 | C12 | 120.1° | 120.0° |
| CL | C8 | C7 | 111.0° | 120.0° |
| CL | C8 | C9 | 121.4° | 120.1° |
| C2 | C1 | C4 | 103.8° | 102.9° |
| C2 | C1 | H1 | 110.6° | 110.7° |
| C1 | C2 | H2 | 111.3° | 109.9° |
| C1 | C2 | H2A | 111.3° | 109.9° |
| C1 | C4 | C3 | 100.7° | 101.6° |
| C1 | C4 | C5 | 112.2° | 111.0° |
| C4 | C1 | H1 | 110.8° | 110.9° |
| C1 | C4 | H4 | 111.2° | 111.1° |
| O1 | C11 | C12 | 119.2° | 120.0° |
| CL1 | C18 | C17 | 117.8° | 120.0° |
| CL1 | C18 | C19 | 118.7° | 120.0° |
| O2 | C13 | C12 | 112.9° | 109.5° |
| O2 | C13 | C14 | 100.3° | 109.5° |
| C13 | O2 | HO2 | 109.5° | 114.0° |
| O2 | C13 | H13 | 111.3° | 109.5° |
| C3 | C4 | C5 | 110.5° | 111.0° |
| C4 | C3 | H3 | 111.1° | 110.4° |
| C4 | C3 | H3A | 111.0° | 110.4° |
| C3 | C4 | H4 | 110.8° | 111.0° |
| C4 | C5 | C6 | 117.1° | 120.0° |
| C4 | C5 | C10 | 120.5° | 120.0° |
| C5 | C4 | H4 | 111.1° | 110.8° |
| C6 | C5 | C10 | 122.3° | 120.0° |
| C5 | C6 | C7 | 122.7° | 120.1° |
| C5 | C6 | H6 | 118.6° | 120.0° |
| C5 | C10 | C9 | 115.9° | 120.0° |
| C5 | C10 | H10 | 122.0° | 120.0° |
| C6 | C7 | C8 | 112.5° | 120.0° |
| C7 | C6 | H6 | 118.6° | 120.0° |
| C6 | C7 | H7 | 123.7° | 120.0° |
| C7 | C8 | C9 | 127.6° | 119.9° |
| C8 | C7 | H7 | 123.7° | 120.0° |
| C8 | C9 | C10 | 118.8° | 120.0° |
| C8 | C9 | H9 | 120.6° | 120.0° |
| C10 | C9 | H9 | 120.6° | 120.0° |
| C9 | C10 | H10 | 122.0° | 120.0° |
| C11 | C12 | C13 | 110.3° | 109.5° |
| C11 | C12 | H12 | 109.3° | 109.5° |
| C11 | C12 | H12A | 109.3° | 109.5° |
| C12 | C13 | C14 | 112.5° | 109.5° |
| C13 | C12 | H12 | 109.3° | 109.5° |
| C13 | C12 | H12A | 109.3° | 109.4° |
| C12 | C13 | H13 | 109.7° | 109.4° |
| C13 | C14 | C15 | 115.6° | 109.4° |
| C14 | C13 | H13 | 109.8° | 109.5° |
| C13 | C14 | H14 | 107.9° | 109.5° |
| C13 | C14 | H14A | 107.9° | 109.5° |
| C14 | C15 | C16 | 117.6° | 120.0° |
| C14 | C15 | C20 | 119.2° | 120.0° |
| C15 | C14 | H14 | 107.9° | 109.4° |
| C15 | C14 | H14A | 107.9° | 109.5° |
| C16 | C15 | C20 | 123.2° | 120.1° |
| C15 | C16 | C17 | 116.8° | 120.0° |
| C15 | C16 | H16 | 121.6° | 120.0° |
| C15 | C20 | C19 | 120.2° | 120.0° |
| C15 | C20 | H20 | 119.9° | 120.0° |
| C16 | C17 | C18 | 119.7° | 120.0° |
| C17 | C16 | H16 | 121.6° | 120.0° |
| C16 | C17 | H17 | 120.1° | 120.0° |
| C17 | C18 | C19 | 123.5° | 120.0° |
| C18 | C17 | H17 | 120.2° | 120.0° |
| C18 | C19 | C20 | 116.5° | 120.0° |
| C18 | C19 | H19 | 121.8° | 120.0° |
| C20 | C19 | H19 | 121.7° | 120.0° |
| C19 | C20 | H20 | 119.9° | 120.0° |
| H | C | HA | 109.5° | 109.5° |
| H2 | C2 | H2A | 109.5° | 110.0° |
| H3 | C3 | H3A | 109.5° | 110.4° |
| H12 | C12 | H12A | 109.4° | 109.5° |
| H14 | C14 | H14A | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | C1 | H | 120.5° | 120.0° |
| O | C | C1 | HA | 120.5° | 120.0° |
| O | C | C1 | C2 | 55.4° | 66.5° |
| O | C | C1 | C4 | 58.9° | 180.0° |
| O | C | H | HA | 118.5° | 119.9° |
| O | C | C1 | H1 | 178.1° | 56.6° |
| C | C1 | C2 | N | 155.1° | 140.6° |
| C | C1 | C2 | C4 | 118.5° | 118.4° |
| C | C1 | C2 | H1 | 122.7° | 123.1° |
| C | C1 | C4 | H1 | 122.9° | 123.3° |
| C | C1 | C4 | C3 | 163.2° | 153.8° |
| C | C1 | C4 | C5 | 79.3° | 88.1° |
| C1 | C | H | HA | 118.4° | 120.0° |
| C1 | C | O | HO | 180.0° | 180.0° |
| C | C1 | C2 | H2 | 36.3° | 21.1° |
| C | C1 | C2 | H2A | 86.2° | 100.0° |
| C | C1 | C4 | H4 | 45.8° | 35.7° |
| C2 | N | C3 | C11 | 177.0° | 179.7° |
| N | C2 | C1 | H2 | 118.8° | 119.4° |
| N | C2 | C1 | H2A | 118.8° | 119.4° |
| N | C2 | C1 | C4 | 36.6° | 22.2° |
| C2 | N | C11 | O1 | 173.6° | 180.0° |
| C2 | N | C3 | C4 | 13.3° | 24.1° |
| C2 | N | C11 | C12 | 4.2° | 0.1° |
| N | C2 | C1 | H1 | 82.2° | 96.3° |
| N | C2 | H2 | H2A | 123.4° | 121.0° |
| C2 | N | C3 | H3 | 105.7° | 94.7° |
| C2 | N | C3 | H3A | 132.3° | 143.0° |
| C3 | N | C2 | C1 | 13.9° | 1.1° |
| N | C3 | C4 | C1 | 35.2° | 37.0° |
| C3 | N | C11 | O1 | 2.9° | 0.3° |
| N | C3 | C4 | H3 | 119.0° | 118.8° |
| N | C3 | C4 | H3A | 119.0° | 118.9° |
| N | C3 | C4 | C5 | 154.0° | 155.1° |
| C3 | N | C11 | C12 | 179.3° | 179.7° |
| C3 | N | C2 | H2 | 104.9° | 120.5° |
| C3 | N | C2 | H2A | 132.7° | 118.4° |
| N | C3 | H3 | H3A | 123.0° | 122.3° |
| N | C3 | C4 | H4 | 82.5° | 81.1° |
| C11 | N | C2 | C1 | 169.2° | 179.2° |
| N | C11 | O1 | C12 | 177.9° | 180.0° |
| C11 | N | C3 | C4 | 163.7° | 156.2° |
| N | C11 | C12 | C13 | 126.2° | 179.9° |
| C11 | N | C2 | H2 | 72.0° | 59.8° |
| C11 | N | C2 | H2A | 50.4° | 61.3° |
| C11 | N | C3 | H3 | 77.4° | 85.0° |
| C11 | N | C3 | H3A | 44.7° | 37.3° |
| N | C11 | C12 | H12 | 6.1° | 60.0° |
| N | C11 | C12 | H12A | 113.7° | 60.0° |
| CL | C8 | C7 | C6 | 179.5° | 180.0° |
| CL | C8 | C7 | C9 | 176.5° | 180.0° |
| CL | C8 | C9 | C10 | 179.3° | 179.8° |
| CL | C8 | C7 | H7 | 0.5° | 0.0° |
| CL | C8 | C9 | H9 | 0.7° | 0.0° |
| C2 | C1 | C4 | H1 | 118.7° | 118.4° |
| C2 | C1 | C4 | C3 | 44.8° | 35.5° |
| C2 | C1 | C4 | C5 | 162.3° | 153.6° |
| C2 | C1 | C | H | 175.9° | 53.6° |
| C2 | C1 | C | HA | 65.2° | 173.6° |
| C1 | C2 | H2 | H2A | 123.5° | 121.1° |
| C2 | C1 | C4 | H4 | 72.6° | 82.6° |
| C1 | C4 | C3 | C5 | 118.8° | 118.1° |
| C1 | C4 | C3 | H4 | 117.7° | 118.2° |
| C1 | C4 | C5 | H4 | 125.1° | 123.9° |
| C1 | C4 | C5 | C6 | 135.8° | 120.0° |
| C1 | C4 | C5 | C10 | 47.3° | 59.8° |
| C4 | C1 | C | H | 61.6° | 59.9° |
| C4 | C1 | C | HA | 179.4° | 60.1° |
| C4 | C1 | C2 | H2 | 82.2° | 97.3° |
| C4 | C1 | C2 | H2A | 155.4° | 141.6° |
| C1 | C4 | C3 | H3 | 83.8° | 81.8° |
| C1 | C4 | C3 | H3A | 154.1° | 155.9° |
| O1 | C11 | C12 | C13 | 55.9° | 0.0° |
| O1 | C11 | C12 | H12 | 176.0° | 120.0° |
| O1 | C11 | C12 | H12A | 64.2° | 120.0° |
| CL1 | C18 | C17 | C16 | 180.0° | 180.0° |
| CL1 | C18 | C17 | C19 | 178.1° | 179.9° |
| CL1 | C18 | C19 | C20 | 179.1° | 179.8° |
| CL1 | C18 | C17 | H17 | 0.0° | 0.0° |
| CL1 | C18 | C19 | H19 | 0.9° | 0.0° |
| O2 | C13 | C12 | C11 | 160.2° | 65.0° |
| O2 | C13 | C12 | C14 | 112.7° | 120.0° |
| O2 | C13 | C12 | H13 | 124.8° | 120.0° |
| O2 | C13 | C14 | H13 | 117.3° | 120.0° |
| O2 | C13 | C14 | C15 | 175.0° | 65.0° |
| O2 | C13 | C12 | H12 | 79.6° | 175.0° |
| O2 | C13 | C12 | H12A | 40.1° | 55.0° |
| O2 | C13 | C14 | H14 | 64.1° | 175.0° |
| O2 | C13 | C14 | H14A | 54.1° | 55.0° |
| C3 | C4 | C5 | H4 | 123.3° | 123.8° |
| C3 | C4 | C5 | C6 | 112.7° | 127.8° |
| C3 | C4 | C5 | C10 | 64.2° | 52.5° |
| C3 | C4 | C1 | H1 | 73.9° | 82.9° |
| C4 | C3 | H3 | H3A | 122.9° | 122.3° |
| C4 | C5 | C6 | C10 | 176.8° | 179.7° |
| C4 | C5 | C6 | C7 | 178.4° | 180.0° |
| C4 | C5 | C10 | C9 | 179.3° | 179.8° |
| C5 | C4 | C1 | H1 | 43.6° | 35.2° |
| C5 | C4 | C3 | H3 | 35.0° | 36.3° |
| C5 | C4 | C3 | H3A | 87.1° | 86.0° |
| C4 | C5 | C6 | H6 | 1.7° | 0.1° |
| C4 | C5 | C10 | H10 | 0.7° | 0.1° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 1.7° | 0.1° |
| C6 | C5 | C10 | C9 | 2.5° | 0.5° |
| C6 | C5 | C4 | H4 | 10.7° | 4.0° |
| C5 | C6 | C7 | H7 | 178.3° | 179.9° |
| C6 | C5 | C10 | H10 | 177.4° | 179.7° |
| C10 | C5 | C6 | C7 | 1.5° | 0.3° |
| C5 | C10 | C9 | C8 | 0.5° | 0.5° |
| C5 | C10 | C9 | H10 | 180.0° | 179.8° |
| C10 | C5 | C4 | H4 | 172.4° | 176.3° |
| C10 | C5 | C6 | H6 | 178.5° | 179.8° |
| C5 | C10 | C9 | H9 | 179.5° | 179.8° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 4.0° | 0.0° |
| C7 | C8 | C9 | C10 | 3.1° | 0.2° |
| C8 | C7 | C6 | H6 | 178.3° | 179.9° |
| C7 | C8 | C9 | H9 | 176.9° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.8° |
| C9 | C8 | C7 | H7 | 176.0° | 180.0° |
| C8 | C9 | C10 | H10 | 179.5° | 179.7° |
| C11 | C12 | C13 | H12 | 120.2° | 120.0° |
| C11 | C12 | C13 | H12A | 120.1° | 120.0° |
| C11 | C12 | C13 | C14 | 87.1° | 175.0° |
| C11 | C12 | H12 | H12A | 119.6° | 120.0° |
| C11 | C12 | C13 | H13 | 35.4° | 55.0° |
| C12 | C13 | C14 | H13 | 122.4° | 119.9° |
| C12 | C13 | C14 | C15 | 64.8° | 175.0° |
| C12 | C13 | O2 | HO2 | 180.0° | 60.1° |
| C13 | C12 | H12 | H12A | 119.6° | 120.0° |
| C12 | C13 | C14 | H14 | 56.2° | 55.0° |
| C12 | C13 | C14 | H14A | 174.3° | 65.1° |
| C13 | C14 | C15 | H14 | 120.9° | 120.0° |
| C13 | C14 | C15 | H14A | 120.9° | 120.0° |
| C13 | C14 | C15 | C16 | 122.7° | 90.0° |
| C13 | C14 | C15 | C20 | 58.9° | 90.3° |
| C14 | C13 | O2 | HO2 | 60.0° | 59.9° |
| C14 | C13 | C12 | H12 | 33.1° | 55.0° |
| C14 | C13 | C12 | H12A | 152.8° | 65.0° |
| C13 | C14 | H14 | H14A | 117.2° | 120.1° |
| C14 | C15 | C16 | C20 | 178.3° | 179.7° |
| C14 | C15 | C16 | C17 | 179.1° | 180.0° |
| C14 | C15 | C20 | C19 | 178.1° | 179.8° |
| C15 | C14 | C13 | H13 | 57.7° | 55.0° |
| C15 | C14 | H14 | H14A | 117.2° | 120.0° |
| C14 | C15 | C16 | H16 | 0.9° | 0.1° |
| C14 | C15 | C20 | H20 | 2.0° | 0.0° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 1.6° | 0.1° |
| C16 | C15 | C20 | C19 | 3.7° | 0.5° |
| C16 | C15 | C14 | H14 | 1.8° | 30.0° |
| C16 | C15 | C14 | H14A | 116.4° | 150.0° |
| C15 | C16 | C17 | H17 | 178.4° | 180.0° |
| C16 | C15 | C20 | H20 | 176.3° | 179.7° |
| C20 | C15 | C16 | C17 | 2.6° | 0.3° |
| C15 | C20 | C19 | C18 | 3.6° | 0.5° |
| C15 | C20 | C19 | H20 | 180.0° | 179.7° |
| C20 | C15 | C14 | H14 | 179.8° | 149.7° |
| C20 | C15 | C14 | H14A | 62.0° | 29.7° |
| C20 | C15 | C16 | H16 | 177.4° | 179.7° |
| C15 | C20 | C19 | H19 | 176.4° | 179.7° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 1.9° | 0.0° |
| C17 | C18 | C19 | C20 | 2.8° | 0.3° |
| C18 | C17 | C16 | H16 | 178.4° | 180.0° |
| C17 | C18 | C19 | H19 | 177.1° | 180.0° |
| C18 | C19 | C20 | H19 | 180.0° | 179.8° |
| C19 | C18 | C17 | H17 | 178.1° | 180.0° |
| C18 | C19 | C20 | H20 | 176.4° | 179.7° |
| H | C | O | HO | 59.6° | 59.9° |
| H | C | C1 | H1 | 61.4° | 176.7° |
| HA | C | O | HO | 59.5° | 60.0° |
| HA | C | C1 | H1 | 57.5° | 63.3° |
| H1 | C1 | C2 | H2 | 159.0° | 144.2° |
| H1 | C1 | C2 | H2A | 36.5° | 23.1° |
| H1 | C1 | C4 | H4 | 168.7° | 159.0° |
| HO2 | O2 | C13 | H13 | 56.1° | 180.0° |
| H3 | C3 | C4 | H4 | 158.5° | 160.1° |
| H3A | C3 | C4 | H4 | 36.4° | 37.7° |
| H6 | C6 | C7 | H7 | 1.7° | 0.1° |
| H9 | C9 | C10 | H10 | 0.5° | 0.0° |
| H12 | C12 | C13 | H13 | 155.6° | 65.0° |
| H12A | C12 | C13 | H13 | 84.7° | 175.0° |
| H13 | C13 | C14 | H14 | 178.6° | 64.9° |
| H13 | C13 | C14 | H14A | 63.2° | 175.0° |
| H16 | C16 | C17 | H17 | 1.6° | 0.0° |
| H19 | C19 | C20 | H20 | 3.6° | 0.0° |
