A2K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O33 | C1 | doub | 1.21Å | 1.22Å | |
| C1 | C4 | sing | 1.41Å | 1.40Å | |
| C1 | C3 | sing | 1.51Å | 1.51Å | |
| C4 | C20 | doub | 1.35Å | 1.35Å | |
| C20 | C6 | sing | 1.51Å | 1.50Å | |
| C20 | C19 | sing | 1.46Å | 1.47Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C19 | C5 | sing | 1.51Å | 1.53Å | |
| C19 | C8 | doub | 1.33Å | 1.35Å | |
| C5 | C3 | sing | 1.54Å | 1.53Å | |
| C8 | C11 | sing | 1.52Å | 1.54Å | |
| C8 | C9 | sing | 1.51Å | 1.52Å | |
| C11 | C10 | sing | 1.54Å | 1.55Å | |
| C11 | C21 | sing | 1.51Å | 1.53Å | |
| C10 | C12 | sing | 1.52Å | 1.53Å | |
| C12 | C16 | sing | 1.53Å | 1.54Å | |
| C12 | C13 | sing | 1.55Å | 1.55Å | |
| C12 | C15 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C13 | C9 | sing | 1.52Å | 1.52Å | |
| C14 | C2 | sing | 1.55Å | 1.55Å | |
| C9 | C7 | sing | 1.52Å | 1.52Å | |
| C15 | C22 | sing | 1.51Å | 1.51Å | |
| C15 | C2 | sing | 1.56Å | 1.55Å | |
| C22 | O24 | doub | 1.21Å | 1.20Å | |
| C22 | C23 | sing | 1.51Å | 1.50Å | |
| C23 | C31 | sing | 1.53Å | 1.53Å | |
| C23 | C30 | sing | 1.53Å | 1.53Å | |
| C31 | C30 | sing | 1.53Å | 1.53Å | |
| C2 | C39 | sing | 1.51Å | 1.50Å | |
| C39 | C40 | doub | 1.31Å | 1.31Å | |
| C21 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C29 | C28 | doub | 1.38Å | 1.38Å | Aromatic |
| C28 | C27 | sing | 1.39Å | 1.40Å | Aromatic |
| C27 | C26 | doub | 1.39Å | 1.40Å | Aromatic |
| C27 | C32 | sing | 1.48Å | 1.49Å | |
| C26 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C32 | C38 | sing | 1.39Å | 1.40Å | Aromatic |
| C32 | C34 | doub | 1.40Å | 1.40Å | Aromatic |
| C38 | N37 | doub | 1.32Å | 1.31Å | Aromatic |
| N37 | C36 | sing | 1.32Å | 1.31Å | Aromatic |
| C36 | C35 | doub | 1.38Å | 1.38Å | Aromatic |
| C35 | C34 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å | |
| C7 | H71C | sing | 1.09Å | 1.10Å | |
| C7 | H72C | sing | 1.09Å | 1.10Å | |
| C5 | H51C | sing | 1.09Å | 1.10Å | |
| C5 | H52C | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H163 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C31 | H312 | sing | 1.09Å | 1.10Å | |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| C30 | H302 | sing | 1.09Å | 1.10Å | |
| C39 | H39 | sing | 1.08Å | 1.08Å | |
| C40 | H401 | sing | 1.08Å | 1.08Å | |
| C40 | H402 | sing | 1.08Å | 1.08Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C38 | H38 | sing | 1.08Å | 1.08Å | |
| C34 | H34 | sing | 1.08Å | 1.08Å | |
| C36 | H36 | sing | 1.08Å | 1.08Å | |
| C35 | H35 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O33 | C1 | C4 | 119.0° | 119.5° |
| O33 | C1 | C3 | 119.0° | 119.4° |
| C4 | C1 | C3 | 122.0° | 121.1° |
| C1 | C4 | C20 | 121.8° | 120.5° |
| C1 | C4 | H4 | 119.1° | 119.7° |
| C1 | C3 | C5 | 113.7° | 109.7° |
| C1 | C3 | H31C | 108.4° | 109.4° |
| C1 | C3 | H32C | 108.4° | 109.4° |
| C4 | C20 | C6 | 118.4° | 121.7° |
| C4 | C20 | C19 | 122.1° | 120.4° |
| C20 | C4 | H4 | 119.1° | 119.7° |
| C6 | C20 | C19 | 119.5° | 117.9° |
| C20 | C6 | C7 | 107.3° | 107.7° |
| C20 | C6 | H61C | 110.0° | 109.9° |
| C20 | C6 | H62C | 110.0° | 109.8° |
| C20 | C19 | C5 | 117.2° | 118.5° |
| C20 | C19 | C8 | 120.9° | 121.0° |
| C6 | C7 | C9 | 112.8° | 111.7° |
| C7 | C6 | H61C | 110.0° | 109.8° |
| C7 | C6 | H62C | 110.0° | 109.8° |
| C6 | C7 | H71C | 108.6° | 109.0° |
| C6 | C7 | H72C | 108.6° | 109.1° |
| C5 | C19 | C8 | 121.8° | 120.5° |
| C19 | C5 | C3 | 113.7° | 108.6° |
| C19 | C5 | H51C | 108.4° | 109.6° |
| C19 | C5 | H52C | 108.4° | 109.6° |
| C19 | C8 | C11 | 122.3° | 117.4° |
| C19 | C8 | C9 | 120.5° | 122.4° |
| C5 | C3 | H31C | 108.4° | 109.6° |
| C5 | C3 | H32C | 108.4° | 109.4° |
| C3 | C5 | H51C | 108.4° | 109.8° |
| C3 | C5 | H52C | 108.4° | 109.5° |
| C11 | C8 | C9 | 117.1° | 120.2° |
| C8 | C11 | C10 | 108.2° | 111.0° |
| C8 | C11 | C21 | 111.9° | 109.2° |
| C8 | C11 | H11 | 108.5° | 109.2° |
| C8 | C9 | C13 | 108.7° | 107.6° |
| C8 | C9 | C7 | 115.1° | 113.6° |
| C8 | C9 | H9 | 108.8° | 108.9° |
| C10 | C11 | C21 | 111.1° | 109.2° |
| C11 | C10 | C12 | 113.3° | 107.2° |
| C10 | C11 | H11 | 108.4° | 109.2° |
| C11 | C10 | H101 | 108.5° | 109.9° |
| C11 | C10 | H102 | 108.5° | 109.9° |
| C11 | C21 | C29 | 120.5° | 119.9° |
| C11 | C21 | C25 | 121.5° | 119.9° |
| C21 | C11 | H11 | 108.7° | 109.1° |
| C10 | C12 | C16 | 114.0° | 109.9° |
| C10 | C12 | C13 | 106.4° | 107.2° |
| C10 | C12 | C15 | 115.3° | 115.6° |
| C12 | C10 | H101 | 108.5° | 109.9° |
| C12 | C10 | H102 | 108.5° | 110.0° |
| C16 | C12 | C13 | 112.4° | 110.0° |
| C16 | C12 | C15 | 108.4° | 110.0° |
| C12 | C16 | H161 | 109.5° | 109.5° |
| C12 | C16 | H162 | 109.5° | 109.5° |
| C12 | C16 | H163 | 109.5° | 109.5° |
| C13 | C12 | C15 | 99.4° | 104.0° |
| C12 | C13 | C14 | 101.6° | 101.8° |
| C12 | C13 | C9 | 111.0° | 107.4° |
| C12 | C13 | H13 | 109.2° | 110.6° |
| C12 | C15 | C22 | 111.0° | 110.2° |
| C12 | C15 | C2 | 103.6° | 105.0° |
| C12 | C15 | H15 | 109.8° | 110.2° |
| C14 | C13 | C9 | 115.8° | 114.8° |
| C13 | C14 | C2 | 101.3° | 103.0° |
| C14 | C13 | H13 | 109.4° | 110.5° |
| C13 | C14 | H141 | 111.4° | 110.7° |
| C13 | C14 | H142 | 111.4° | 110.7° |
| C13 | C9 | C7 | 106.6° | 109.5° |
| C13 | C9 | H9 | 108.7° | 108.9° |
| C9 | C13 | H13 | 109.5° | 111.3° |
| C14 | C2 | C15 | 106.9° | 106.6° |
| C14 | C2 | C39 | 109.9° | 110.0° |
| C2 | C14 | H141 | 111.5° | 110.7° |
| C2 | C14 | H142 | 111.5° | 110.7° |
| C14 | C2 | H2 | 110.1° | 110.1° |
| C9 | C7 | H71C | 108.6° | 109.0° |
| C9 | C7 | H72C | 108.6° | 109.0° |
| C7 | C9 | H9 | 108.7° | 108.4° |
| C22 | C15 | C2 | 112.9° | 110.8° |
| C15 | C22 | O24 | 122.4° | 120.0° |
| C15 | C22 | C23 | 118.6° | 120.0° |
| C22 | C15 | H15 | 109.9° | 110.2° |
| C15 | C2 | C39 | 109.0° | 110.5° |
| C2 | C15 | H15 | 109.4° | 110.3° |
| C15 | C2 | H2 | 110.1° | 109.6° |
| O24 | C22 | C23 | 119.0° | 120.0° |
| C22 | C23 | C31 | 117.9° | 117.5° |
| C22 | C23 | C30 | 116.7° | 117.5° |
| C22 | C23 | H23 | 117.0° | 115.5° |
| C31 | C23 | C30 | 60.2° | 60.0° |
| C23 | C31 | C30 | 59.9° | 60.0° |
| C31 | C23 | H23 | 116.4° | 117.5° |
| C23 | C31 | H311 | 120.0° | 117.5° |
| C23 | C31 | H312 | 120.0° | 117.5° |
| C23 | C30 | C31 | 59.9° | 60.0° |
| C30 | C23 | H23 | 116.5° | 117.5° |
| C23 | C30 | H301 | 120.0° | 117.5° |
| C23 | C30 | H302 | 120.0° | 117.5° |
| C30 | C31 | H311 | 120.0° | 117.4° |
| C30 | C31 | H312 | 120.0° | 117.5° |
| C31 | C30 | H301 | 120.0° | 117.5° |
| C31 | C30 | H302 | 120.0° | 117.5° |
| C2 | C39 | C40 | 120.0° | 120.0° |
| C39 | C2 | H2 | 110.8° | 110.0° |
| C2 | C39 | H39 | 120.0° | 120.0° |
| C40 | C39 | H39 | 120.0° | 120.0° |
| C39 | C40 | H401 | 120.0° | 120.0° |
| C39 | C40 | H402 | 120.0° | 120.0° |
| C29 | C21 | C25 | 118.0° | 120.2° |
| C21 | C29 | C28 | 121.3° | 120.1° |
| C21 | C29 | H29 | 119.4° | 119.9° |
| C21 | C25 | C26 | 121.1° | 120.2° |
| C21 | C25 | H25 | 119.5° | 119.9° |
| C29 | C28 | C27 | 120.9° | 119.8° |
| C28 | C29 | H29 | 119.3° | 119.9° |
| C29 | C28 | H28 | 119.6° | 120.1° |
| C28 | C27 | C26 | 117.9° | 119.8° |
| C28 | C27 | C32 | 120.8° | 120.1° |
| C27 | C28 | H28 | 119.6° | 120.1° |
| C26 | C27 | C32 | 121.3° | 120.1° |
| C27 | C26 | C25 | 120.9° | 119.9° |
| C27 | C26 | H26 | 119.6° | 120.1° |
| C27 | C32 | C38 | 119.8° | 120.5° |
| C27 | C32 | C34 | 123.1° | 120.5° |
| C26 | C25 | H25 | 119.4° | 119.9° |
| C25 | C26 | H26 | 119.6° | 120.0° |
| C38 | C32 | C34 | 117.0° | 119.0° |
| C32 | C38 | N37 | 121.9° | 120.6° |
| C32 | C38 | H38 | 119.0° | 119.7° |
| C32 | C34 | C35 | 118.8° | 118.3° |
| C32 | C34 | H34 | 120.6° | 120.9° |
| C38 | N37 | C36 | 122.2° | 121.9° |
| N37 | C38 | H38 | 119.0° | 119.7° |
| N37 | C36 | C35 | 120.4° | 121.0° |
| N37 | C36 | H36 | 119.8° | 119.5° |
| C36 | C35 | C34 | 119.7° | 119.3° |
| C35 | C36 | H36 | 119.8° | 119.5° |
| C36 | C35 | H35 | 120.2° | 120.4° |
| C35 | C34 | H34 | 120.6° | 120.8° |
| C34 | C35 | H35 | 120.2° | 120.3° |
| H31C | C3 | H32C | 109.5° | 109.4° |
| H61C | C6 | H62C | 109.4° | 109.9° |
| H71C | C7 | H72C | 109.5° | 108.9° |
| H51C | C5 | H52C | 109.5° | 109.7° |
| H101 | C10 | H102 | 109.4° | 110.0° |
| H161 | C16 | H162 | 109.5° | 109.4° |
| H161 | C16 | H163 | 109.5° | 109.5° |
| H162 | C16 | H163 | 109.5° | 109.5° |
| H141 | C14 | H142 | 109.5° | 110.8° |
| H311 | C31 | H312 | 109.4° | 115.6° |
| H301 | C30 | H302 | 109.5° | 115.6° |
| H401 | C40 | H402 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O33 | C1 | C4 | C3 | 179.6° | 179.7° |
| O33 | C1 | C4 | C20 | 177.8° | 172.8° |
| O33 | C1 | C3 | C5 | 159.2° | 143.1° |
| O33 | C1 | C4 | H4 | 2.2° | 7.2° |
| O33 | C1 | C3 | H31C | 80.2° | 96.7° |
| O33 | C1 | C3 | H32C | 38.5° | 23.2° |
| C1 | C4 | C20 | H4 | 180.0° | 180.0° |
| C1 | C4 | C20 | C6 | 179.0° | 176.3° |
| C1 | C4 | C20 | C19 | 1.3° | 5.9° |
| C4 | C1 | C3 | C5 | 21.2° | 37.2° |
| C4 | C1 | C3 | H31C | 99.4° | 83.1° |
| C4 | C1 | C3 | H32C | 141.9° | 157.1° |
| C3 | C1 | C4 | C20 | 2.6° | 7.5° |
| C1 | C3 | C5 | C19 | 34.5° | 51.0° |
| C1 | C3 | C5 | H31C | 120.6° | 120.1° |
| C1 | C3 | C5 | H32C | 120.6° | 120.0° |
| C3 | C1 | C4 | H4 | 177.4° | 172.5° |
| C1 | C3 | H31C | H32C | 118.0° | 119.8° |
| C1 | C3 | C5 | H51C | 86.1° | 68.8° |
| C1 | C3 | C5 | H52C | 155.1° | 170.8° |
| C4 | C20 | C6 | C19 | 177.8° | 177.9° |
| C4 | C20 | C6 | C7 | 139.5° | 137.7° |
| C4 | C20 | C19 | C5 | 14.4° | 13.4° |
| C4 | C20 | C19 | C8 | 169.1° | 166.3° |
| C4 | C20 | C6 | H61C | 100.8° | 102.7° |
| C4 | C20 | C6 | H62C | 19.8° | 18.2° |
| C20 | C6 | C7 | H61C | 119.7° | 119.6° |
| C20 | C6 | C7 | H62C | 119.7° | 119.5° |
| C6 | C20 | C19 | C5 | 163.4° | 164.5° |
| C6 | C20 | C19 | C8 | 13.1° | 15.8° |
| C20 | C6 | C7 | C9 | 55.7° | 57.6° |
| C6 | C20 | C4 | H4 | 1.0° | 3.6° |
| C20 | C6 | H61C | H62C | 121.0° | 120.9° |
| C20 | C6 | C7 | H71C | 176.2° | 178.1° |
| C20 | C6 | C7 | H72C | 64.8° | 63.0° |
| C19 | C20 | C6 | C7 | 42.7° | 44.4° |
| C20 | C19 | C5 | C8 | 176.5° | 179.7° |
| C20 | C19 | C5 | C3 | 32.1° | 42.1° |
| C20 | C19 | C8 | C11 | 173.9° | 178.5° |
| C20 | C19 | C8 | C9 | 4.9° | 1.3° |
| C19 | C20 | C4 | H4 | 178.7° | 174.2° |
| C19 | C20 | C6 | H61C | 77.0° | 75.1° |
| C19 | C20 | C6 | H62C | 162.4° | 163.9° |
| C20 | C19 | C5 | H51C | 88.5° | 77.8° |
| C20 | C19 | C5 | H52C | 152.7° | 161.8° |
| C6 | C7 | C9 | C8 | 41.7° | 43.4° |
| C6 | C7 | C9 | C13 | 162.3° | 163.7° |
| C6 | C7 | C9 | H71C | 120.5° | 120.6° |
| C6 | C7 | C9 | H72C | 120.5° | 120.6° |
| C7 | C6 | H61C | H62C | 121.0° | 120.8° |
| C6 | C7 | H71C | H72C | 118.5° | 118.9° |
| C6 | C7 | C9 | H9 | 80.7° | 77.7° |
| C19 | C5 | C3 | H51C | 120.6° | 119.8° |
| C19 | C5 | C3 | H52C | 120.6° | 119.7° |
| C5 | C19 | C8 | C11 | 2.4° | 1.8° |
| C5 | C19 | C8 | C9 | 178.8° | 178.4° |
| C19 | C5 | C3 | H31C | 86.1° | 69.1° |
| C19 | C5 | C3 | H32C | 155.1° | 171.0° |
| C19 | C5 | H51C | H52C | 118.1° | 120.4° |
| C8 | C19 | C5 | C3 | 151.4° | 137.6° |
| C19 | C8 | C11 | C9 | 178.8° | 179.8° |
| C19 | C8 | C11 | C10 | 133.1° | 137.2° |
| C19 | C8 | C11 | C21 | 104.2° | 102.4° |
| C19 | C8 | C9 | C13 | 129.3° | 134.5° |
| C19 | C8 | C9 | C7 | 9.9° | 13.2° |
| C8 | C19 | C5 | H51C | 88.0° | 102.5° |
| C8 | C19 | C5 | H52C | 30.8° | 17.9° |
| C19 | C8 | C11 | H11 | 15.7° | 16.8° |
| C19 | C8 | C9 | H9 | 112.4° | 107.6° |
| C5 | C3 | H31C | H32C | 118.1° | 119.9° |
| C3 | C5 | H51C | H52C | 118.0° | 120.4° |
| C8 | C11 | C10 | C21 | 123.1° | 120.4° |
| C8 | C11 | C10 | H11 | 117.5° | 120.4° |
| C8 | C11 | C21 | H11 | 119.8° | 119.2° |
| C8 | C11 | C10 | C12 | 52.7° | 51.4° |
| C11 | C8 | C9 | C13 | 51.8° | 45.7° |
| C11 | C8 | C9 | C7 | 171.3° | 167.1° |
| C8 | C11 | C21 | C29 | 22.7° | 15.4° |
| C8 | C11 | C21 | C25 | 157.4° | 164.3° |
| C11 | C8 | C9 | H9 | 66.4° | 72.1° |
| C8 | C11 | C10 | H101 | 67.9° | 68.0° |
| C8 | C11 | C10 | H102 | 173.3° | 170.9° |
| C9 | C8 | C11 | C10 | 48.0° | 43.0° |
| C9 | C8 | C11 | C21 | 74.6° | 77.4° |
| C8 | C9 | C13 | C12 | 58.7° | 57.5° |
| C8 | C9 | C13 | C14 | 173.8° | 169.9° |
| C8 | C9 | C13 | C7 | 124.6° | 123.9° |
| C8 | C9 | C13 | H9 | 118.4° | 117.8° |
| C8 | C9 | C7 | H9 | 122.3° | 121.1° |
| C8 | C9 | C7 | H71C | 162.2° | 164.0° |
| C8 | C9 | C7 | H72C | 78.8° | 77.2° |
| C9 | C8 | C11 | H11 | 165.5° | 163.4° |
| C8 | C9 | C13 | H13 | 62.0° | 63.7° |
| C10 | C11 | C21 | H11 | 119.2° | 119.3° |
| C11 | C10 | C12 | H101 | 120.6° | 119.4° |
| C11 | C10 | C12 | H102 | 120.6° | 119.4° |
| C11 | C10 | C12 | C16 | 63.2° | 51.5° |
| C11 | C10 | C12 | C13 | 61.3° | 68.0° |
| C11 | C10 | C12 | C15 | 170.4° | 176.7° |
| C10 | C11 | C21 | C29 | 143.7° | 136.8° |
| C10 | C11 | C21 | C25 | 36.4° | 42.9° |
| C11 | C10 | H101 | H102 | 118.2° | 121.1° |
| C21 | C11 | C10 | C12 | 70.4° | 69.0° |
| C11 | C21 | C29 | C25 | 179.9° | 179.7° |
| C11 | C21 | C29 | C28 | 179.7° | 180.0° |
| C11 | C21 | C25 | C26 | 179.3° | 179.8° |
| C21 | C11 | C10 | H101 | 169.0° | 171.7° |
| C21 | C11 | C10 | H102 | 50.1° | 50.5° |
| C11 | C21 | C29 | H29 | 0.3° | 0.1° |
| C11 | C21 | C25 | H25 | 0.7° | 0.1° |
| C10 | C12 | C16 | C13 | 121.3° | 117.8° |
| C10 | C12 | C16 | C15 | 129.9° | 128.3° |
| C10 | C12 | C13 | C15 | 120.0° | 122.9° |
| C10 | C12 | C13 | C14 | 172.5° | 166.3° |
| C10 | C12 | C13 | C9 | 63.9° | 72.8° |
| C10 | C12 | C15 | C22 | 84.8° | 95.5° |
| C10 | C12 | C15 | C2 | 153.7° | 145.1° |
| C12 | C10 | C11 | H11 | 170.2° | 171.8° |
| C12 | C10 | H101 | H102 | 118.2° | 121.2° |
| C10 | C12 | C16 | H161 | 180.0° | 70.8° |
| C10 | C12 | C16 | H162 | 60.0° | 169.3° |
| C10 | C12 | C16 | H163 | 60.0° | 49.2° |
| C10 | C12 | C13 | H13 | 57.0° | 48.8° |
| C10 | C12 | C15 | H15 | 36.9° | 26.3° |
| C16 | C12 | C13 | C15 | 114.5° | 117.7° |
| C16 | C12 | C13 | C14 | 62.0° | 74.3° |
| C16 | C12 | C13 | C9 | 61.6° | 46.6° |
| C16 | C12 | C15 | C22 | 44.4° | 29.6° |
| C16 | C12 | C15 | C2 | 77.1° | 89.8° |
| C16 | C12 | C10 | H101 | 176.2° | 170.9° |
| C16 | C12 | C10 | H102 | 57.4° | 67.9° |
| C12 | C16 | H161 | H162 | 120.0° | 119.9° |
| C12 | C16 | H161 | H163 | 120.0° | 120.1° |
| C12 | C16 | H162 | H163 | 120.0° | 120.1° |
| C16 | C12 | C13 | H13 | 177.5° | 168.2° |
| C16 | C12 | C15 | H15 | 166.1° | 151.4° |
| C12 | C13 | C14 | C9 | 120.4° | 115.6° |
| C12 | C13 | C14 | H13 | 115.3° | 117.6° |
| C12 | C13 | C9 | H13 | 120.7° | 121.2° |
| C12 | C13 | C14 | C2 | 42.7° | 41.2° |
| C12 | C13 | C9 | C7 | 176.7° | 178.7° |
| C13 | C12 | C15 | C22 | 161.9° | 147.3° |
| C13 | C12 | C15 | C2 | 40.4° | 27.9° |
| C12 | C13 | C9 | H9 | 59.7° | 60.3° |
| C13 | C12 | C10 | H101 | 59.3° | 51.4° |
| C13 | C12 | C10 | H102 | 178.1° | 172.6° |
| C13 | C12 | C16 | H161 | 58.8° | 47.0° |
| C13 | C12 | C16 | H162 | 178.8° | 73.0° |
| C13 | C12 | C16 | H163 | 61.2° | 167.0° |
| C13 | C12 | C15 | H15 | 76.4° | 90.8° |
| C12 | C13 | C14 | H141 | 76.0° | 77.2° |
| C12 | C13 | C14 | H142 | 161.4° | 159.6° |
| C15 | C12 | C13 | C14 | 52.4° | 43.4° |
| C15 | C12 | C13 | C9 | 176.1° | 164.3° |
| C12 | C15 | C2 | C14 | 14.7° | 2.3° |
| C12 | C15 | C22 | C2 | 115.9° | 115.8° |
| C12 | C15 | C22 | H15 | 121.6° | 121.9° |
| C12 | C15 | C2 | H15 | 117.0° | 118.7° |
| C12 | C15 | C22 | O24 | 100.4° | 93.7° |
| C12 | C15 | C22 | C23 | 78.8° | 86.4° |
| C12 | C15 | C2 | C39 | 133.5° | 121.8° |
| C15 | C12 | C10 | H101 | 49.8° | 63.9° |
| C15 | C12 | C10 | H102 | 69.0° | 57.2° |
| C15 | C12 | C16 | H161 | 50.1° | 160.9° |
| C15 | C12 | C16 | H162 | 69.9° | 41.0° |
| C15 | C12 | C16 | H163 | 170.1° | 79.1° |
| C15 | C12 | C13 | H13 | 63.0° | 74.1° |
| C12 | C15 | C2 | H2 | 104.8° | 116.8° |
| C14 | C13 | C9 | H13 | 124.2° | 126.4° |
| C13 | C14 | C2 | H141 | 118.6° | 118.4° |
| C13 | C14 | C2 | H142 | 118.7° | 118.4° |
| C14 | C13 | C9 | C7 | 61.6° | 66.3° |
| C13 | C14 | C2 | C15 | 17.4° | 24.4° |
| C13 | C14 | C2 | C39 | 100.7° | 95.4° |
| C14 | C13 | C9 | H9 | 55.4° | 52.0° |
| C13 | C14 | H141 | H142 | 123.8° | 123.2° |
| C13 | C14 | C2 | H2 | 137.0° | 143.2° |
| C9 | C13 | C14 | C2 | 163.1° | 156.8° |
| C13 | C9 | C7 | H9 | 117.0° | 118.6° |
| C13 | C9 | C7 | H71C | 77.2° | 75.7° |
| C13 | C9 | C7 | H72C | 41.8° | 43.1° |
| C9 | C13 | C14 | H141 | 44.4° | 38.4° |
| C9 | C13 | C14 | H142 | 78.2° | 84.8° |
| C14 | C2 | C15 | C22 | 134.9° | 121.3° |
| C14 | C2 | C15 | C39 | 118.7° | 119.5° |
| C14 | C2 | C15 | H2 | 119.6° | 119.1° |
| C14 | C2 | C39 | H2 | 121.9° | 121.4° |
| C14 | C2 | C39 | C40 | 121.0° | 121.4° |
| C2 | C14 | C13 | H13 | 72.6° | 76.4° |
| C14 | C2 | C15 | H15 | 102.3° | 116.4° |
| C2 | C14 | H141 | H142 | 123.8° | 123.2° |
| C14 | C2 | C39 | H39 | 59.0° | 58.6° |
| C9 | C7 | C6 | H61C | 64.0° | 62.0° |
| C9 | C7 | C6 | H62C | 175.4° | 177.1° |
| C9 | C7 | H71C | H72C | 118.5° | 118.8° |
| C7 | C9 | C13 | H13 | 62.6° | 60.2° |
| C22 | C15 | C2 | H15 | 122.8° | 122.3° |
| C15 | C22 | O24 | C23 | 179.1° | 179.9° |
| C15 | C22 | C23 | C31 | 150.3° | 150.0° |
| C15 | C22 | C23 | C30 | 141.1° | 141.4° |
| C22 | C15 | C2 | C39 | 106.4° | 119.2° |
| C22 | C15 | C2 | H2 | 15.4° | 2.2° |
| C15 | C22 | C23 | H23 | 3.6° | 4.2° |
| C2 | C15 | C22 | O24 | 15.5° | 22.1° |
| C2 | C15 | C22 | C23 | 165.4° | 157.8° |
| C15 | C2 | C39 | H2 | 121.3° | 121.2° |
| C15 | C2 | C39 | C40 | 122.3° | 121.2° |
| C15 | C2 | C14 | H141 | 101.3° | 94.0° |
| C15 | C2 | C14 | H142 | 136.0° | 142.8° |
| C15 | C2 | C39 | H39 | 57.8° | 58.8° |
| O24 | C22 | C23 | C31 | 30.6° | 30.0° |
| O24 | C22 | C23 | C30 | 38.1° | 38.7° |
| O24 | C22 | C15 | H15 | 138.0° | 144.4° |
| O24 | C22 | C23 | H23 | 177.2° | 175.7° |
| C22 | C23 | C31 | C30 | 106.4° | 107.5° |
| C22 | C23 | C31 | H23 | 146.9° | 145.0° |
| C22 | C23 | C30 | H23 | 144.9° | 145.0° |
| C23 | C22 | C15 | H15 | 42.9° | 35.5° |
| C22 | C23 | C31 | H311 | 3.1° | 0.0° |
| C22 | C23 | C31 | H312 | 144.2° | 145.1° |
| C22 | C23 | C30 | H301 | 142.2° | 145.0° |
| C22 | C23 | C30 | H302 | 1.1° | 0.1° |
| C31 | C23 | C30 | H23 | 106.7° | 107.5° |
| C23 | C31 | C30 | H311 | 109.5° | 107.5° |
| C23 | C31 | C30 | H312 | 109.5° | 107.5° |
| C23 | C31 | H311 | H312 | 144.8° | 145.8° |
| C31 | C23 | C30 | H301 | 109.4° | 107.4° |
| C31 | C23 | C30 | H302 | 109.5° | 107.5° |
| C23 | C30 | H301 | H302 | 144.8° | 145.7° |
| C30 | C31 | H311 | H312 | 144.8° | 145.6° |
| C31 | C30 | H301 | H302 | 144.8° | 145.7° |
| C2 | C39 | C40 | H39 | 180.0° | 180.0° |
| C39 | C2 | C15 | H15 | 16.4° | 3.1° |
| C39 | C2 | C14 | H141 | 140.6° | 146.2° |
| C39 | C2 | C14 | H142 | 17.9° | 23.0° |
| C2 | C39 | C40 | H401 | 180.0° | 180.0° |
| C2 | C39 | C40 | H402 | 0.0° | 0.0° |
| C40 | C39 | C2 | H2 | 1.0° | 0.0° |
| C39 | C40 | H401 | H402 | 179.9° | 180.0° |
| C21 | C29 | C28 | H29 | 180.0° | 180.0° |
| C21 | C29 | C28 | C27 | 0.3° | 0.0° |
| C29 | C21 | C25 | C26 | 0.8° | 0.5° |
| C29 | C21 | C11 | H11 | 97.1° | 103.9° |
| C29 | C21 | C25 | H25 | 179.2° | 179.8° |
| C21 | C29 | C28 | H28 | 179.8° | 179.9° |
| C25 | C21 | C29 | C28 | 0.4° | 0.3° |
| C21 | C25 | C26 | C27 | 1.0° | 0.6° |
| C21 | C25 | C26 | H25 | 180.0° | 179.7° |
| C25 | C21 | C11 | H11 | 82.8° | 76.4° |
| C25 | C21 | C29 | H29 | 179.6° | 179.8° |
| C21 | C25 | C26 | H26 | 179.0° | 179.7° |
| C29 | C28 | C27 | H28 | 180.0° | 180.0° |
| C29 | C28 | C27 | C26 | 0.4° | 0.0° |
| C29 | C28 | C27 | C32 | 178.1° | 180.0° |
| C28 | C27 | C26 | C32 | 177.6° | 179.9° |
| C28 | C27 | C26 | C25 | 0.8° | 0.3° |
| C28 | C27 | C32 | C38 | 25.0° | 0.0° |
| C28 | C27 | C32 | C34 | 157.1° | 179.7° |
| C27 | C28 | C29 | H29 | 179.7° | 180.0° |
| C28 | C27 | C26 | H26 | 179.2° | 180.0° |
| C27 | C26 | C25 | H26 | 180.0° | 179.7° |
| C26 | C27 | C32 | C38 | 152.6° | 180.0° |
| C26 | C27 | C32 | C34 | 25.3° | 0.3° |
| C27 | C26 | C25 | H25 | 179.0° | 179.7° |
| C26 | C27 | C28 | H28 | 179.6° | 179.9° |
| C32 | C27 | C26 | C25 | 178.5° | 179.8° |
| C27 | C32 | C38 | C34 | 178.0° | 179.7° |
| C27 | C32 | C38 | N37 | 179.2° | 180.0° |
| C27 | C32 | C34 | C35 | 179.2° | 179.8° |
| C32 | C27 | C28 | H28 | 1.9° | 0.0° |
| C32 | C27 | C26 | H26 | 1.6° | 0.1° |
| C27 | C32 | C38 | H38 | 0.8° | 0.1° |
| C27 | C32 | C34 | H34 | 0.7° | 0.0° |
| C32 | C38 | N37 | H38 | 180.0° | 179.9° |
| C32 | C38 | N37 | C36 | 0.9° | 0.0° |
| C38 | C32 | C34 | C35 | 1.3° | 0.5° |
| C38 | C32 | C34 | H34 | 178.7° | 179.7° |
| C34 | C32 | C38 | N37 | 1.2° | 0.3° |
| C32 | C34 | C35 | C36 | 1.2° | 0.4° |
| C32 | C34 | C35 | H34 | 180.0° | 179.8° |
| C34 | C32 | C38 | H38 | 178.8° | 179.8° |
| C32 | C34 | C35 | H35 | 178.8° | 179.7° |
| C38 | N37 | C36 | C35 | 0.8° | 0.1° |
| C38 | N37 | C36 | H36 | 179.2° | 180.0° |
| N37 | C36 | C35 | H36 | 180.0° | 179.9° |
| N37 | C36 | C35 | C34 | 0.9° | 0.1° |
| C36 | N37 | C38 | H38 | 179.1° | 179.9° |
| N37 | C36 | C35 | H35 | 179.1° | 180.0° |
| C36 | C35 | C34 | H35 | 180.0° | 179.9° |
| C36 | C35 | C34 | H34 | 178.8° | 179.8° |
| C34 | C35 | C36 | H36 | 179.1° | 179.8° |
| H31C | C3 | C5 | H51C | 153.3° | 171.1° |
| H31C | C3 | C5 | H52C | 34.5° | 50.6° |
| H32C | C3 | C5 | H51C | 34.5° | 51.2° |
| H32C | C3 | C5 | H52C | 84.2° | 69.3° |
| H61C | C6 | C7 | H71C | 56.5° | 58.6° |
| H61C | C6 | C7 | H72C | 175.6° | 177.4° |
| H62C | C6 | C7 | H71C | 64.1° | 62.3° |
| H62C | C6 | C7 | H72C | 54.9° | 56.5° |
| H71C | C7 | C9 | H9 | 39.8° | 42.9° |
| H72C | C7 | C9 | H9 | 158.8° | 161.7° |
| H11 | C11 | C10 | H101 | 49.6° | 52.4° |
| H11 | C11 | C10 | H102 | 69.2° | 68.7° |
| H9 | C9 | C13 | H13 | 179.7° | 178.5° |
| H161 | C16 | H162 | H163 | 120.0° | 120.0° |
| H13 | C13 | C14 | H141 | 168.7° | 165.3° |
| H13 | C13 | C14 | H142 | 46.1° | 42.0° |
| H15 | C15 | C2 | H2 | 138.1° | 124.5° |
| H141 | C14 | C2 | H2 | 18.3° | 24.8° |
| H142 | C14 | C2 | H2 | 104.4° | 98.4° |
| H2 | C2 | C39 | H39 | 179.1° | 179.9° |
| H23 | C23 | C31 | H311 | 143.8° | 145.1° |
| H23 | C23 | C31 | H312 | 2.7° | 0.0° |
| H23 | C23 | C30 | H301 | 2.7° | 0.0° |
| H23 | C23 | C30 | H302 | 143.8° | 145.0° |
| H311 | C31 | C30 | H301 | 141.1° | 145.0° |
| H311 | C31 | C30 | H302 | 0.0° | 0.1° |
| H312 | C31 | C30 | H301 | 0.0° | 0.1° |
| H312 | C31 | C30 | H302 | 141.1° | 145.0° |
| H39 | C39 | C40 | H401 | 0.1° | 0.0° |
| H39 | C39 | C40 | H402 | NaN° | 180.0° |
| H29 | C29 | C28 | H28 | 0.3° | 0.0° |
| H25 | C25 | C26 | H26 | 1.0° | 0.0° |
| H34 | C34 | C35 | H35 | 1.2° | 0.1° |
| H36 | C36 | C35 | H35 | 0.9° | 0.1° |
