0LW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C23 | sing | 1.55Å | 1.55Å | |
| C22 | C20 | sing | 1.54Å | 1.55Å | |
| C23 | C21 | sing | 1.55Å | 1.55Å | |
| C20 | N19 | sing | 1.48Å | 1.50Å | |
| C21 | N19 | sing | 1.49Å | 1.48Å | |
| N19 | C16 | sing | 1.47Å | 1.48Å | |
| C16 | C12 | sing | 1.53Å | 1.55Å | |
| C9 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C9 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | O17 | sing | 1.43Å | 1.44Å | |
| C12 | C6 | sing | 1.53Å | 1.55Å | |
| C4 | C1 | doub | 1.39Å | 1.42Å | Aromatic |
| C8 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
| C1 | C3 | sing | 1.38Å | 1.42Å | Aromatic |
| C1 | C2 | sing | 1.49Å | 1.55Å | |
| C6 | C2 | sing | 1.53Å | 1.56Å | |
| C3 | S7 | sing | 1.76Å | 1.77Å | |
| C2 | C5 | sing | 1.49Å | 1.54Å | |
| S7 | C10 | sing | 1.76Å | 1.78Å | |
| C5 | C10 | doub | 1.38Å | 1.42Å | Aromatic |
| C5 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| C10 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| C11 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| O17 | H14 | sing | 0.97Å | 0.95Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å | |
| C21 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å | |
| C22 | H21 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | C22 | C20 | 102.4° | 105.1° |
| C22 | C23 | C21 | 102.1° | 103.0° |
| C23 | C22 | H21 | 111.2° | 110.3° |
| C23 | C22 | H22 | 111.2° | 110.3° |
| C22 | C23 | H23 | 111.3° | 110.7° |
| C22 | C23 | H24 | 111.3° | 110.7° |
| C22 | C20 | N19 | 106.9° | 107.1° |
| C22 | C20 | H17 | 110.1° | 109.9° |
| C22 | C20 | H18 | 110.1° | 110.1° |
| C20 | C22 | H21 | 111.2° | 110.3° |
| C20 | C22 | H22 | 111.2° | 110.3° |
| C23 | C21 | N19 | 103.9° | 103.2° |
| C23 | C21 | H19 | 110.9° | 110.7° |
| C23 | C21 | H20 | 110.8° | 110.8° |
| C21 | C23 | H23 | 111.3° | 110.7° |
| C21 | C23 | H24 | 111.3° | 110.7° |
| C20 | N19 | C21 | 108.0° | 105.8° |
| C20 | N19 | C16 | 117.0° | 111.0° |
| N19 | C20 | H17 | 110.1° | 109.9° |
| N19 | C20 | H18 | 110.1° | 109.9° |
| C21 | N19 | C16 | 116.6° | 111.0° |
| N19 | C21 | H19 | 110.8° | 110.7° |
| N19 | C21 | H20 | 110.9° | 110.6° |
| N19 | C16 | C12 | 112.3° | 109.4° |
| N19 | C16 | H12 | 108.8° | 109.5° |
| N19 | C16 | H13 | 108.8° | 109.5° |
| C16 | C12 | O17 | 111.4° | 109.5° |
| C16 | C12 | C6 | 109.8° | 109.4° |
| C16 | C12 | H8 | 107.4° | 109.5° |
| C12 | C16 | H12 | 108.8° | 109.5° |
| C12 | C16 | H13 | 108.8° | 109.5° |
| C13 | C9 | C4 | 120.2° | 120.1° |
| C9 | C13 | C8 | 119.5° | 119.6° |
| C13 | C9 | H6 | 119.9° | 120.0° |
| C9 | C13 | H9 | 120.2° | 120.2° |
| C9 | C4 | C1 | 120.9° | 120.8° |
| C9 | C4 | H2 | 119.5° | 119.6° |
| C4 | C9 | H6 | 119.9° | 119.9° |
| C13 | C8 | C3 | 120.3° | 120.3° |
| C13 | C8 | H5 | 119.8° | 119.8° |
| C8 | C13 | H9 | 120.3° | 120.2° |
| O17 | C12 | C6 | 112.0° | 109.5° |
| O17 | C12 | H8 | 108.8° | 109.5° |
| C12 | O17 | H14 | 109.5° | 114.0° |
| C12 | C6 | C2 | 118.3° | 109.5° |
| C12 | C6 | H3 | 107.2° | 109.5° |
| C12 | C6 | H4 | 107.2° | 109.6° |
| C6 | C12 | H8 | 107.3° | 109.5° |
| C4 | C1 | C3 | 118.1° | 118.9° |
| C4 | C1 | C2 | 119.6° | 117.6° |
| C1 | C4 | H2 | 119.6° | 119.6° |
| C8 | C3 | C1 | 120.9° | 120.2° |
| C8 | C3 | S7 | 117.6° | 118.7° |
| C3 | C8 | H5 | 119.9° | 119.9° |
| C3 | C1 | C2 | 122.2° | 123.5° |
| C1 | C3 | S7 | 121.5° | 121.1° |
| C1 | C2 | C6 | 107.8° | 108.3° |
| C1 | C2 | C5 | 114.1° | 115.9° |
| C1 | C2 | H1 | 109.6° | 108.2° |
| C6 | C2 | C5 | 106.2° | 108.2° |
| C6 | C2 | H1 | 109.4° | 107.9° |
| C2 | C6 | H3 | 107.3° | 109.4° |
| C2 | C6 | H4 | 107.2° | 109.5° |
| C3 | S7 | C10 | 103.4° | 103.3° |
| C2 | C5 | C10 | 121.9° | 123.5° |
| C2 | C5 | C11 | 119.8° | 117.6° |
| C5 | C2 | H1 | 109.6° | 108.2° |
| S7 | C10 | C5 | 121.6° | 121.2° |
| S7 | C10 | C14 | 117.7° | 118.7° |
| C10 | C5 | C11 | 118.1° | 119.0° |
| C5 | C10 | C14 | 120.6° | 120.1° |
| C5 | C11 | C15 | 121.0° | 120.8° |
| C5 | C11 | H7 | 119.5° | 119.6° |
| C10 | C14 | C18 | 120.3° | 120.4° |
| C10 | C14 | H10 | 119.8° | 119.8° |
| C11 | C15 | C18 | 120.2° | 120.2° |
| C15 | C11 | H7 | 119.5° | 119.6° |
| C11 | C15 | H11 | 119.9° | 119.9° |
| C14 | C18 | C15 | 119.6° | 119.6° |
| C18 | C14 | H10 | 119.8° | 119.8° |
| C14 | C18 | H15 | 120.2° | 120.2° |
| C18 | C15 | H11 | 119.9° | 119.9° |
| C15 | C18 | H15 | 120.2° | 120.2° |
| H3 | C6 | H4 | 109.4° | 109.5° |
| H12 | C16 | H13 | 109.5° | 109.5° |
| H17 | C20 | H18 | 109.5° | 109.9° |
| H19 | C21 | H20 | 109.5° | 110.6° |
| H21 | C22 | H22 | 109.5° | 110.4° |
| H23 | C23 | H24 | 109.5° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | C22 | C20 | H21 | 118.8° | 118.9° |
| C23 | C22 | C20 | H22 | 118.9° | 118.9° |
| C22 | C23 | C21 | H23 | 118.8° | 118.4° |
| C22 | C23 | C21 | H24 | 118.8° | 118.4° |
| C23 | C22 | C20 | N19 | 22.0° | 1.2° |
| C22 | C23 | C21 | N19 | 40.1° | 37.4° |
| C23 | C22 | C20 | H17 | 97.6° | 118.1° |
| C23 | C22 | C20 | H18 | 141.6° | 120.7° |
| C22 | C23 | C21 | H19 | 79.0° | 155.8° |
| C22 | C23 | C21 | H20 | 159.2° | 81.1° |
| C23 | C22 | H21 | H22 | 123.3° | 122.2° |
| C22 | C23 | H23 | H24 | 123.4° | 123.3° |
| C20 | C22 | C23 | C21 | 37.4° | 21.9° |
| C22 | C20 | N19 | H17 | 119.6° | 119.3° |
| C22 | C20 | N19 | H18 | 119.6° | 119.6° |
| C22 | C20 | N19 | C21 | 2.9° | 25.3° |
| C22 | C20 | N19 | C16 | 136.8° | 145.8° |
| C22 | C20 | H17 | H18 | 121.2° | 121.3° |
| C20 | C22 | H21 | H22 | 123.3° | 122.1° |
| C20 | C22 | C23 | H23 | 156.2° | 96.4° |
| C20 | C22 | C23 | H24 | 81.4° | 140.3° |
| C23 | C21 | N19 | C20 | 26.8° | 39.2° |
| C23 | C21 | N19 | H19 | 119.1° | 118.5° |
| C23 | C21 | N19 | H20 | 119.1° | 118.6° |
| C23 | C21 | N19 | C16 | 160.9° | 159.7° |
| C23 | C21 | H19 | H20 | 122.6° | 123.2° |
| C21 | C23 | C22 | H21 | 156.3° | 97.0° |
| C21 | C23 | C22 | H22 | 81.5° | 140.8° |
| C21 | C23 | H23 | H24 | 123.5° | 123.2° |
| C20 | N19 | C21 | C16 | 134.1° | 120.5° |
| C20 | N19 | C16 | C12 | 68.1° | 170.0° |
| C20 | N19 | C16 | H12 | 52.4° | 70.0° |
| C20 | N19 | C16 | H13 | 171.5° | 50.0° |
| N19 | C20 | H17 | H18 | 121.2° | 121.1° |
| C20 | N19 | C21 | H19 | 92.3° | 157.7° |
| C20 | N19 | C21 | H20 | 145.9° | 79.4° |
| N19 | C20 | C22 | H21 | 140.9° | 120.1° |
| N19 | C20 | C22 | H22 | 96.9° | 117.7° |
| C21 | N19 | C16 | C12 | 162.0° | 72.6° |
| C21 | N19 | C16 | H12 | 77.6° | 47.4° |
| C21 | N19 | C16 | H13 | 41.6° | 167.4° |
| C21 | N19 | C20 | H17 | 122.5° | 94.0° |
| C21 | N19 | C20 | H18 | 116.6° | 144.8° |
| N19 | C21 | H19 | H20 | 122.6° | 122.9° |
| N19 | C21 | C23 | H23 | 158.9° | 81.0° |
| N19 | C21 | C23 | H24 | 78.7° | 155.8° |
| N19 | C16 | C12 | H12 | 120.4° | 120.0° |
| N19 | C16 | C12 | H13 | 120.4° | 120.0° |
| N19 | C16 | C12 | O17 | 58.2° | 60.0° |
| N19 | C16 | C12 | C6 | 177.1° | 180.0° |
| N19 | C16 | C12 | H8 | 60.8° | 60.0° |
| N19 | C16 | H12 | H13 | 118.7° | 120.0° |
| C16 | N19 | C20 | H17 | 103.6° | 26.5° |
| C16 | N19 | C20 | H18 | 17.2° | 94.6° |
| C16 | N19 | C21 | H19 | 41.7° | 81.8° |
| C16 | N19 | C21 | H20 | 80.0° | 41.1° |
| C16 | C12 | O17 | C6 | 123.4° | 120.0° |
| C16 | C12 | O17 | H8 | 118.2° | 120.0° |
| C16 | C12 | C6 | H8 | 116.4° | 120.0° |
| C16 | C12 | C6 | C2 | 160.5° | 175.0° |
| C16 | C12 | C6 | H3 | 39.2° | 65.1° |
| C16 | C12 | C6 | H4 | 78.2° | 55.0° |
| C12 | C16 | H12 | H13 | 118.7° | 120.0° |
| C16 | C12 | O17 | H14 | 180.0° | 60.0° |
| C13 | C9 | C4 | H6 | 180.0° | 179.9° |
| C9 | C13 | C8 | H9 | 180.0° | 180.0° |
| C13 | C9 | C4 | C1 | 0.7° | 0.1° |
| C9 | C13 | C8 | C3 | 0.5° | 0.0° |
| C13 | C9 | C4 | H2 | 179.3° | 179.9° |
| C9 | C13 | C8 | H5 | 179.5° | 179.9° |
| C4 | C9 | C13 | C8 | 0.3° | 0.2° |
| C9 | C4 | C1 | H2 | 180.0° | 180.0° |
| C9 | C4 | C1 | C3 | 1.1° | 0.5° |
| C9 | C4 | C1 | C2 | 175.8° | 179.0° |
| C4 | C9 | C13 | H9 | 179.7° | 179.8° |
| C13 | C8 | C3 | H5 | 180.0° | 179.9° |
| C13 | C8 | C3 | C1 | 1.0° | 0.5° |
| C13 | C8 | C3 | S7 | 178.0° | 179.3° |
| C8 | C13 | C9 | H6 | 179.7° | 179.7° |
| O17 | C12 | C6 | H8 | 119.3° | 120.0° |
| O17 | C12 | C6 | C2 | 75.2° | 65.0° |
| O17 | C12 | C6 | H3 | 163.5° | 54.9° |
| O17 | C12 | C6 | H4 | 46.0° | 175.0° |
| O17 | C12 | C16 | H12 | 178.6° | 60.0° |
| O17 | C12 | C16 | H13 | 62.2° | 180.0° |
| C12 | C6 | C2 | C1 | 75.2° | 175.0° |
| C12 | C6 | C2 | H3 | 121.3° | 120.0° |
| C12 | C6 | C2 | H4 | 121.3° | 120.1° |
| C12 | C6 | C2 | C5 | 162.1° | 58.7° |
| C12 | C6 | C2 | H1 | 43.9° | 58.2° |
| C12 | C6 | H3 | H4 | 116.0° | 120.1° |
| C6 | C12 | C16 | H12 | 56.7° | 60.0° |
| C6 | C12 | C16 | H13 | 62.4° | 60.0° |
| C6 | C12 | O17 | H14 | 56.6° | 60.0° |
| C4 | C1 | C3 | C8 | 1.2° | 0.8° |
| C4 | C1 | C3 | C2 | 176.8° | 179.5° |
| C4 | C1 | C2 | C6 | 93.1° | 87.6° |
| C4 | C1 | C3 | S7 | 178.2° | 179.1° |
| C4 | C1 | C2 | C5 | 149.3° | 150.7° |
| C4 | C1 | C2 | H1 | 25.9° | 29.1° |
| C1 | C4 | C9 | H6 | 179.4° | 180.0° |
| C8 | C3 | C1 | S7 | 177.0° | 179.8° |
| C8 | C3 | C1 | C2 | 175.6° | 178.8° |
| C8 | C3 | S7 | C10 | 156.7° | 157.0° |
| C3 | C8 | C13 | H9 | 179.5° | 180.0° |
| C3 | C1 | C2 | C6 | 83.7° | 91.9° |
| C3 | C1 | C2 | C5 | 34.0° | 29.8° |
| C1 | C3 | S7 | C10 | 26.2° | 22.8° |
| C3 | C1 | C2 | H1 | 157.3° | 151.4° |
| C3 | C1 | C4 | H2 | 178.9° | 179.4° |
| C1 | C3 | C8 | H5 | 179.1° | 179.6° |
| C1 | C2 | C6 | C5 | 122.7° | 126.3° |
| C1 | C2 | C6 | H1 | 119.1° | 116.9° |
| C2 | C1 | C3 | S7 | 1.4° | 1.4° |
| C1 | C2 | C5 | H1 | 123.3° | 121.6° |
| C1 | C2 | C5 | C10 | 34.7° | 29.6° |
| C1 | C2 | C5 | C11 | 149.3° | 150.5° |
| C2 | C1 | C4 | H2 | 4.2° | 1.0° |
| C1 | C2 | C6 | H3 | 46.1° | 65.0° |
| C1 | C2 | C6 | H4 | 163.5° | 54.9° |
| C6 | C2 | C5 | H1 | 118.1° | 116.6° |
| C6 | C2 | C5 | C10 | 83.9° | 92.1° |
| C6 | C2 | C5 | C11 | 92.1° | 87.8° |
| C2 | C6 | H3 | H4 | 116.0° | 119.9° |
| C2 | C6 | C12 | H8 | 44.1° | 55.0° |
| C3 | S7 | C10 | C5 | 25.5° | 23.0° |
| C3 | S7 | C10 | C14 | 153.5° | 156.8° |
| S7 | C3 | C8 | H5 | 2.0° | 0.6° |
| C2 | C5 | C10 | S7 | 3.0° | 1.1° |
| C2 | C5 | C10 | C11 | 176.1° | 179.8° |
| C2 | C5 | C10 | C14 | 178.1° | 179.1° |
| C2 | C5 | C11 | C15 | 178.3° | 179.4° |
| C5 | C2 | C6 | H3 | 76.6° | 61.3° |
| C5 | C2 | C6 | H4 | 40.8° | 178.7° |
| C2 | C5 | C11 | H7 | 1.7° | 0.5° |
| S7 | C10 | C5 | C14 | 178.9° | 179.8° |
| S7 | C10 | C5 | C11 | 179.0° | 179.0° |
| S7 | C10 | C14 | C18 | 179.8° | 179.2° |
| S7 | C10 | C14 | H10 | 0.2° | 0.7° |
| C10 | C5 | C11 | C15 | 2.2° | 0.5° |
| C5 | C10 | C14 | C18 | 1.2° | 0.6° |
| C10 | C5 | C2 | H1 | 158.0° | 151.3° |
| C10 | C5 | C11 | H7 | 177.8° | 179.6° |
| C5 | C10 | C14 | H10 | 178.8° | 179.5° |
| C11 | C5 | C10 | C14 | 2.0° | 0.8° |
| C5 | C11 | C15 | H7 | 180.0° | 179.9° |
| C5 | C11 | C15 | C18 | 1.5° | 0.0° |
| C11 | C5 | C2 | H1 | 25.9° | 28.9° |
| C5 | C11 | C15 | H11 | 178.5° | 179.9° |
| C10 | C14 | C18 | H10 | 180.0° | 179.9° |
| C10 | C14 | C18 | C15 | 0.5° | 0.0° |
| C10 | C14 | C18 | H15 | 179.5° | 179.9° |
| C11 | C15 | C18 | C14 | 0.6° | 0.3° |
| C11 | C15 | C18 | H11 | 180.0° | 180.0° |
| C11 | C15 | C18 | H15 | 179.4° | 179.8° |
| C14 | C18 | C15 | H15 | 180.0° | 180.0° |
| C14 | C18 | C15 | H11 | 179.4° | 179.7° |
| C18 | C15 | C11 | H7 | 178.5° | 179.8° |
| C15 | C18 | C14 | H10 | 179.5° | 180.0° |
| H1 | C2 | C6 | H3 | 165.1° | 178.1° |
| H1 | C2 | C6 | H4 | 77.4° | 61.9° |
| H2 | C4 | C9 | H6 | 0.6° | 0.0° |
| H3 | C6 | C12 | H8 | 77.2° | 174.9° |
| H4 | C6 | C12 | H8 | 165.4° | 65.0° |
| H5 | C8 | C13 | H9 | 0.5° | 0.1° |
| H6 | C9 | C13 | H9 | 0.3° | 0.3° |
| H7 | C11 | C15 | H11 | 1.4° | 0.2° |
| H8 | C12 | C16 | H12 | 59.6° | 180.0° |
| H8 | C12 | C16 | H13 | 178.8° | 60.0° |
| H8 | C12 | O17 | H14 | 61.8° | 180.0° |
| H10 | C14 | C18 | H15 | 0.5° | 0.0° |
| H11 | C15 | C18 | H15 | 0.6° | 0.2° |
| H17 | C20 | C22 | H21 | 21.3° | 0.8° |
| H17 | C20 | C22 | H22 | 143.5° | 123.0° |
| H18 | C20 | C22 | H21 | 99.5° | 120.4° |
| H18 | C20 | C22 | H22 | 22.7° | 1.8° |
| H19 | C21 | C23 | H23 | 39.8° | 37.5° |
| H19 | C21 | C23 | H24 | 162.2° | 85.8° |
| H20 | C21 | C23 | H23 | 82.0° | 160.5° |
| H20 | C21 | C23 | H24 | 40.4° | 37.3° |
| H21 | C22 | C23 | H23 | 84.9° | 144.7° |
| H21 | C22 | C23 | H24 | 37.5° | 21.4° |
| H22 | C22 | C23 | H23 | 37.3° | 22.5° |
| H22 | C22 | C23 | H24 | 159.7° | 100.8° |
