J0W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | C4 | sing | 1.53Å | 1.57Å | |
| C4 | N5 | sing | 1.47Å | 1.45Å | |
| N5 | C6 | sing | 1.47Å | 1.52Å | |
| N5 | C14 | sing | 1.47Å | 1.52Å | |
| C6 | C7 | sing | 1.53Å | 1.54Å | |
| C7 | C8 | sing | 1.51Å | 1.55Å | |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C13 | doub | 1.38Å | 1.37Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.36Å | Aromatic |
| C10 | O27 | sing | 1.36Å | 1.38Å | |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.42Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| C14 | C15 | sing | 1.53Å | 1.55Å | |
| C14 | C16 | sing | 1.51Å | 1.51Å | |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.40Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.40Å | 1.36Å | Aromatic |
| C19 | C22 | sing | 1.47Å | 1.51Å | |
| C20 | C21 | sing | 1.38Å | 1.42Å | Aromatic |
| C22 | C23 | doub | 1.35Å | 1.36Å | |
| C23 | C24 | sing | 1.46Å | 1.56Å | |
| C24 | O25 | doub | 1.22Å | 1.26Å | |
| C24 | O26 | sing | 1.35Å | 1.27Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å | |
| C3 | H33C | sing | 1.09Å | 1.10Å | |
| C4 | H41C | sing | 1.09Å | 1.10Å | |
| C4 | H42C | 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 | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| O27 | H27 | sing | 0.97Å | 0.95Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| O26 | H26 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 109.1° | 109.5° |
| C1 | C2 | C4 | 111.2° | 109.4° |
| C2 | C1 | H11C | 109.5° | 109.4° |
| C2 | C1 | H12C | 109.5° | 109.5° |
| C2 | C1 | H13C | 109.4° | 109.5° |
| C1 | C2 | H2 | 110.6° | 109.5° |
| C3 | C2 | C4 | 104.7° | 109.4° |
| C3 | C2 | H2 | 110.8° | 109.5° |
| C2 | C3 | H31C | 109.5° | 109.5° |
| C2 | C3 | H32C | 109.4° | 109.5° |
| C2 | C3 | H33C | 109.5° | 109.5° |
| C2 | C4 | N5 | 111.2° | 109.5° |
| C4 | C2 | H2 | 110.3° | 109.4° |
| C2 | C4 | H41C | 109.0° | 109.5° |
| C2 | C4 | H42C | 109.0° | 109.5° |
| C4 | N5 | C6 | 108.6° | 111.0° |
| C4 | N5 | C14 | 113.3° | 111.0° |
| N5 | C4 | H41C | 109.0° | 109.5° |
| N5 | C4 | H42C | 109.1° | 109.5° |
| C6 | N5 | C14 | 112.2° | 110.2° |
| N5 | C6 | C7 | 109.0° | 108.6° |
| N5 | C6 | H61C | 109.6° | 109.6° |
| N5 | C6 | H62C | 109.6° | 109.6° |
| N5 | C14 | C13 | 113.5° | 110.5° |
| N5 | C14 | C15 | 107.7° | 109.3° |
| N5 | C14 | C16 | 104.9° | 109.3° |
| C6 | C7 | C8 | 110.8° | 109.9° |
| C7 | C6 | H61C | 109.6° | 109.6° |
| C7 | C6 | H62C | 109.6° | 109.6° |
| C6 | C7 | H71C | 109.2° | 109.4° |
| C6 | C7 | H72C | 109.1° | 109.4° |
| C7 | C8 | C9 | 116.0° | 118.4° |
| C7 | C8 | C13 | 121.8° | 121.7° |
| C8 | C7 | H71C | 109.1° | 109.4° |
| C8 | C7 | H72C | 109.2° | 109.4° |
| C9 | C8 | C13 | 122.2° | 119.9° |
| C8 | C9 | C10 | 116.0° | 120.3° |
| C8 | C9 | H9 | 122.0° | 119.8° |
| C8 | C13 | C12 | 121.2° | 119.8° |
| C8 | C13 | C14 | 122.6° | 121.8° |
| C9 | C10 | C11 | 122.8° | 119.7° |
| C9 | C10 | O27 | 117.4° | 120.2° |
| C10 | C9 | H9 | 122.0° | 119.8° |
| C11 | C10 | O27 | 119.7° | 120.2° |
| C10 | C11 | C12 | 122.0° | 119.8° |
| C10 | C11 | H11 | 119.0° | 120.1° |
| C10 | O27 | H27 | 109.5° | 114.0° |
| C11 | C12 | C13 | 115.8° | 120.4° |
| C12 | C11 | H11 | 119.0° | 120.1° |
| C11 | C12 | H12 | 122.1° | 119.8° |
| C12 | C13 | C14 | 116.2° | 118.3° |
| C13 | C12 | H12 | 122.1° | 119.8° |
| C13 | C14 | C15 | 106.6° | 109.4° |
| C13 | C14 | C16 | 108.7° | 109.3° |
| C15 | C14 | C16 | 115.6° | 109.2° |
| C14 | C15 | H151 | 109.5° | 109.5° |
| C14 | C15 | H152 | 109.4° | 109.5° |
| C14 | C15 | H153 | 109.5° | 109.5° |
| C14 | C16 | C17 | 119.9° | 119.9° |
| C14 | C16 | C21 | 118.6° | 119.8° |
| C17 | C16 | C21 | 121.5° | 120.4° |
| C16 | C17 | C18 | 118.5° | 120.1° |
| C16 | C17 | H17 | 120.8° | 119.9° |
| C16 | C21 | C20 | 118.0° | 120.2° |
| C16 | C21 | H21 | 121.0° | 119.9° |
| C17 | C18 | C19 | 121.0° | 119.8° |
| C18 | C17 | H17 | 120.8° | 119.9° |
| C17 | C18 | H18 | 119.5° | 120.1° |
| C18 | C19 | C20 | 120.0° | 119.7° |
| C18 | C19 | C22 | 119.5° | 120.2° |
| C19 | C18 | H18 | 119.5° | 120.1° |
| C20 | C19 | C22 | 120.5° | 120.1° |
| C19 | C20 | C21 | 121.0° | 119.8° |
| C19 | C20 | H20 | 119.5° | 120.1° |
| C19 | C22 | C23 | 117.0° | 120.0° |
| C19 | C22 | H22 | 121.5° | 120.0° |
| C20 | C21 | H21 | 121.0° | 119.9° |
| C21 | C20 | H20 | 119.5° | 120.1° |
| C22 | C23 | C24 | 108.2° | 120.0° |
| C23 | C22 | H22 | 121.5° | 120.0° |
| C22 | C23 | H23 | 125.9° | 120.0° |
| C23 | C24 | O25 | 116.9° | 120.0° |
| C23 | C24 | O26 | 115.2° | 120.0° |
| C24 | C23 | H23 | 125.9° | 120.0° |
| O25 | C24 | O26 | 127.8° | 120.0° |
| C24 | O26 | H26 | 109.5° | 114.0° |
| H11C | C1 | H12C | 109.4° | 109.5° |
| H11C | C1 | H13C | 109.5° | 109.4° |
| H12C | C1 | H13C | 109.5° | 109.5° |
| H31C | C3 | H32C | 109.5° | 109.5° |
| H31C | C3 | H33C | 109.4° | 109.4° |
| H32C | C3 | H33C | 109.5° | 109.5° |
| H41C | C4 | H42C | 109.4° | 109.5° |
| H61C | C6 | H62C | 109.5° | 109.8° |
| H71C | C7 | H72C | 109.4° | 109.3° |
| H151 | C15 | H152 | 109.5° | 109.4° |
| H151 | C15 | H153 | 109.4° | 109.5° |
| H152 | C15 | H153 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C4 | 119.1° | 119.9° |
| C1 | C2 | C3 | H2 | 122.0° | 120.1° |
| C1 | C2 | C4 | H2 | 123.1° | 120.0° |
| C1 | C2 | C4 | N5 | 60.4° | 175.0° |
| C2 | C1 | H11C | H12C | 120.0° | 120.0° |
| C2 | C1 | H11C | H13C | 120.0° | 120.0° |
| C2 | C1 | H12C | H13C | 120.0° | 120.1° |
| C1 | C2 | C3 | H31C | 180.0° | 59.9° |
| C1 | C2 | C3 | H32C | 60.0° | 180.0° |
| C1 | C2 | C3 | H33C | 60.0° | 60.0° |
| C1 | C2 | C4 | H41C | 59.9° | 65.0° |
| C1 | C2 | C4 | H42C | 179.3° | 55.0° |
| C3 | C2 | C4 | H2 | 119.2° | 120.0° |
| C3 | C2 | C4 | N5 | 178.1° | 65.0° |
| C3 | C2 | C1 | H11C | 180.0° | 60.0° |
| C3 | C2 | C1 | H12C | 60.0° | 180.0° |
| C3 | C2 | C1 | H13C | 60.0° | 59.9° |
| C2 | C3 | H31C | H32C | 120.0° | 120.0° |
| C2 | C3 | H31C | H33C | 120.0° | 120.0° |
| C2 | C3 | H32C | H33C | 120.0° | 120.0° |
| C3 | C2 | C4 | H41C | 57.8° | 55.0° |
| C3 | C2 | C4 | H42C | 61.6° | 175.0° |
| C2 | C4 | N5 | H41C | 120.3° | 120.0° |
| C2 | C4 | N5 | H42C | 120.3° | 120.0° |
| C2 | C4 | N5 | C6 | 86.5° | 74.9° |
| C2 | C4 | N5 | C14 | 148.2° | 162.1° |
| C4 | C2 | C1 | H11C | 65.0° | 180.0° |
| C4 | C2 | C1 | H12C | 175.0° | 60.1° |
| C4 | C2 | C1 | H13C | 55.0° | 60.1° |
| C4 | C2 | C3 | H31C | 60.9° | 60.0° |
| C4 | C2 | C3 | H32C | 59.1° | 60.0° |
| C4 | C2 | C3 | H33C | 179.1° | 180.0° |
| C2 | C4 | H41C | H42C | 119.2° | 120.0° |
| C4 | N5 | C6 | C14 | 126.0° | 123.4° |
| C4 | N5 | C6 | C7 | 170.6° | 165.3° |
| C4 | N5 | C14 | C13 | 164.6° | 176.1° |
| C4 | N5 | C14 | C15 | 46.8° | 55.7° |
| C4 | N5 | C14 | C16 | 76.9° | 63.7° |
| N5 | C4 | C2 | H2 | 62.7° | 55.0° |
| N5 | C4 | H41C | H42C | 119.2° | 120.0° |
| C4 | N5 | C6 | H61C | 69.4° | 75.0° |
| C4 | N5 | C6 | H62C | 50.7° | 45.6° |
| N5 | C6 | C7 | H61C | 119.9° | 119.7° |
| N5 | C6 | C7 | H62C | 120.0° | 119.7° |
| N5 | C6 | C7 | C8 | 51.5° | 50.4° |
| C6 | N5 | C14 | C13 | 41.2° | 52.6° |
| C6 | N5 | C14 | C15 | 76.6° | 67.8° |
| C6 | N5 | C14 | C16 | 159.7° | 172.9° |
| C6 | N5 | C4 | H41C | 153.2° | 165.1° |
| C6 | N5 | C4 | H42C | 33.8° | 45.1° |
| N5 | C6 | H61C | H62C | 120.2° | 120.5° |
| N5 | C6 | C7 | H71C | 171.7° | 170.5° |
| N5 | C6 | C7 | H72C | 68.7° | 69.8° |
| C14 | N5 | C6 | C7 | 63.4° | 71.3° |
| N5 | C14 | C13 | C8 | 9.1° | 17.7° |
| N5 | C14 | C13 | C12 | 169.0° | 162.7° |
| N5 | C14 | C13 | C15 | 118.4° | 120.3° |
| N5 | C14 | C13 | C16 | 116.3° | 120.2° |
| N5 | C14 | C15 | C16 | 117.0° | 119.4° |
| N5 | C14 | C16 | C17 | 114.8° | 32.8° |
| N5 | C14 | C16 | C21 | 63.5° | 147.0° |
| C14 | N5 | C4 | H41C | 27.9° | 42.1° |
| C14 | N5 | C4 | H42C | 91.6° | 77.9° |
| C14 | N5 | C6 | H61C | 56.5° | 48.4° |
| C14 | N5 | C6 | H62C | 176.7° | 169.0° |
| N5 | C14 | C15 | H151 | 180.0° | 60.0° |
| N5 | C14 | C15 | H152 | 60.0° | 180.0° |
| N5 | C14 | C15 | H153 | 60.0° | 60.0° |
| C6 | C7 | C8 | H71C | 120.2° | 120.2° |
| C6 | C7 | C8 | H72C | 120.2° | 120.1° |
| C6 | C7 | C8 | C9 | 158.7° | 163.2° |
| C6 | C7 | C8 | C13 | 21.2° | 16.9° |
| C7 | C6 | H61C | H62C | 120.2° | 120.5° |
| C6 | C7 | H71C | H72C | 119.4° | 119.8° |
| C7 | C8 | C9 | C13 | 179.9° | 179.9° |
| C7 | C8 | C9 | C10 | 178.3° | 179.8° |
| C7 | C8 | C13 | C12 | 178.5° | 179.8° |
| C7 | C8 | C13 | C14 | 0.5° | 0.6° |
| C8 | C7 | C6 | H61C | 68.4° | 69.3° |
| C8 | C7 | C6 | H62C | 171.4° | 170.1° |
| C8 | C7 | H71C | H72C | 119.4° | 119.8° |
| C7 | C8 | C9 | H9 | 1.8° | 0.2° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.9° | 0.1° |
| C8 | C9 | C10 | O27 | 177.2° | 180.0° |
| C9 | C8 | C13 | C12 | 1.6° | 0.1° |
| C9 | C8 | C13 | C14 | 179.6° | 179.5° |
| C9 | C8 | C7 | H71C | 38.5° | 43.0° |
| C9 | C8 | C7 | H72C | 81.1° | 76.7° |
| C13 | C8 | C9 | C10 | 1.8° | 0.0° |
| C8 | C13 | C12 | C11 | 0.4° | 0.0° |
| C8 | C13 | C12 | C14 | 178.1° | 179.6° |
| C8 | C13 | C14 | C15 | 109.3° | 102.6° |
| C8 | C13 | C14 | C16 | 125.4° | 137.9° |
| C13 | C8 | C7 | H71C | 141.4° | 137.1° |
| C13 | C8 | C7 | H72C | 99.0° | 103.2° |
| C13 | C8 | C9 | H9 | 178.1° | 180.0° |
| C8 | C13 | C12 | H12 | 179.6° | 179.9° |
| C9 | C10 | C11 | O27 | 178.1° | 180.0° |
| C9 | C10 | C11 | C12 | 0.2° | 0.1° |
| C9 | C10 | C11 | H11 | 179.8° | 179.9° |
| C9 | C10 | O27 | H27 | 180.0° | 90.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.5° | 0.1° |
| C11 | C10 | C9 | H9 | 179.0° | 179.9° |
| C11 | C10 | O27 | H27 | 1.8° | 90.0° |
| C10 | C11 | C12 | H12 | 179.5° | 180.0° |
| O27 | C10 | C11 | C12 | 178.3° | 179.9° |
| O27 | C10 | C9 | H9 | 2.8° | 0.0° |
| O27 | C10 | C11 | H11 | 1.7° | 0.1° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 178.5° | 179.6° |
| C12 | C13 | C14 | C15 | 72.6° | 77.0° |
| C12 | C13 | C14 | C16 | 52.6° | 42.4° |
| C13 | C12 | C11 | H11 | 179.5° | 180.0° |
| C13 | C14 | C15 | C16 | 120.9° | 119.5° |
| C13 | C14 | C16 | C17 | 123.5° | 88.2° |
| C13 | C14 | C16 | C21 | 58.2° | 92.0° |
| C14 | C13 | C12 | H12 | 1.5° | 0.5° |
| C13 | C14 | C15 | H151 | 57.9° | 61.0° |
| C13 | C14 | C15 | H152 | 177.9° | 59.0° |
| C13 | C14 | C15 | H153 | 62.1° | 179.0° |
| C15 | C14 | C16 | C17 | 3.7° | 152.2° |
| C15 | C14 | C16 | C21 | 178.0° | 27.6° |
| C14 | C15 | H151 | H152 | 120.0° | 120.0° |
| C14 | C15 | H151 | H153 | 120.0° | 120.0° |
| C14 | C15 | H152 | H153 | 120.0° | 120.0° |
| C14 | C16 | C17 | C21 | 178.3° | 179.8° |
| C14 | C16 | C17 | C18 | 177.8° | 180.0° |
| C14 | C16 | C21 | C20 | 179.6° | 179.7° |
| C16 | C14 | C15 | H151 | 63.1° | 179.5° |
| C16 | C14 | C15 | H152 | 57.0° | 60.6° |
| C16 | C14 | C15 | H153 | 177.0° | 59.4° |
| C14 | C16 | C17 | H17 | 2.2° | 0.0° |
| C14 | C16 | C21 | H21 | 0.4° | 0.0° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 1.9° | 0.0° |
| C17 | C16 | C21 | C20 | 1.3° | 0.5° |
| C17 | C16 | C21 | H21 | 178.7° | 179.8° |
| C16 | C17 | C18 | H18 | 178.1° | 180.0° |
| C21 | C16 | C17 | C18 | 0.4° | 0.3° |
| C16 | C21 | C20 | C19 | 1.7° | 0.5° |
| C16 | C21 | C20 | H21 | 180.0° | 179.7° |
| C21 | C16 | C17 | H17 | 179.6° | 179.7° |
| C16 | C21 | C20 | H20 | 178.3° | 179.7° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 1.6° | 0.0° |
| C17 | C18 | C19 | C22 | 178.5° | 180.0° |
| C18 | C19 | C20 | C22 | 179.9° | 180.0° |
| C18 | C19 | C20 | C21 | 0.3° | 0.2° |
| C18 | C19 | C22 | C23 | 150.4° | 180.0° |
| C19 | C18 | C17 | H17 | 178.1° | 180.0° |
| C18 | C19 | C20 | H20 | 179.7° | 180.0° |
| C18 | C19 | C22 | H22 | 29.6° | 0.0° |
| C19 | C20 | C21 | H20 | 180.0° | 179.8° |
| C20 | C19 | C22 | C23 | 29.7° | 0.0° |
| C19 | C20 | C21 | H21 | 178.3° | 179.8° |
| C20 | C19 | C18 | H18 | 178.4° | 180.0° |
| C20 | C19 | C22 | H22 | 150.3° | 180.0° |
| C22 | C19 | C20 | C21 | 179.7° | 179.8° |
| C19 | C22 | C23 | H22 | 180.0° | 180.0° |
| C19 | C22 | C23 | C24 | 178.4° | 180.0° |
| C22 | C19 | C18 | H18 | 1.5° | 0.0° |
| C22 | C19 | C20 | H20 | 0.3° | 0.0° |
| C19 | C22 | C23 | H23 | 1.6° | 0.0° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | O25 | 178.1° | 0.0° |
| C22 | C23 | C24 | O26 | 5.7° | 180.0° |
| C23 | C24 | O25 | O26 | 175.6° | 180.0° |
| C24 | C23 | C22 | H22 | 1.6° | 0.0° |
| C23 | C24 | O26 | H26 | 175.6° | 180.0° |
| O25 | C24 | C23 | H23 | 1.9° | 179.9° |
| O25 | C24 | O26 | H26 | 0.0° | 0.0° |
| O26 | C24 | C23 | H23 | 174.3° | 0.0° |
| H11C | C1 | H12C | H13C | 120.0° | 120.0° |
| H11C | C1 | C2 | H2 | 57.8° | 60.1° |
| H12C | C1 | C2 | H2 | 62.2° | 59.9° |
| H13C | C1 | C2 | H2 | 177.9° | NaN° |
| H2 | C2 | C3 | H31C | 57.9° | NaN° |
| H2 | C2 | C3 | H32C | 178.0° | 59.9° |
| H2 | C2 | C3 | H33C | 62.0° | 60.0° |
| H2 | C2 | C4 | H41C | 177.1° | 175.0° |
| H2 | C2 | C4 | H42C | 57.6° | 65.0° |
| H31C | C3 | H32C | H33C | 120.0° | 119.9° |
| H61C | C6 | C7 | H71C | 51.8° | 50.8° |
| H61C | C6 | C7 | H72C | 171.4° | 170.5° |
| H62C | C6 | C7 | H71C | 68.4° | 69.8° |
| H62C | C6 | C7 | H72C | 51.2° | 50.0° |
| H11 | C11 | C12 | H12 | 0.5° | 0.0° |
| H151 | C15 | H152 | H153 | 120.0° | 120.0° |
| H17 | C17 | C18 | H18 | 1.9° | 0.0° |
| H21 | C21 | C20 | H20 | 1.7° | 0.0° |
| H22 | C22 | C23 | H23 | 178.4° | 179.9° |
