0LU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | C22 | sing | 1.55Å | 1.55Å | |
| C23 | C21 | sing | 1.55Å | 1.54Å | |
| C22 | C20 | sing | 1.54Å | 1.54Å | |
| C21 | N19 | sing | 1.48Å | 1.47Å | |
| C20 | N19 | sing | 1.48Å | 1.48Å | |
| N19 | C16 | sing | 1.47Å | 1.48Å | |
| C16 | C12 | sing | 1.53Å | 1.55Å | |
| O17 | C12 | sing | 1.43Å | 1.44Å | |
| C12 | C6 | sing | 1.53Å | 1.55Å | |
| C6 | C2 | sing | 1.53Å | 1.55Å | |
| C2 | C5 | sing | 1.49Å | 1.54Å | |
| C2 | C1 | sing | 1.49Å | 1.55Å | |
| C11 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | S7 | sing | 1.76Å | 1.78Å | |
| C18 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| S7 | C3 | sing | 1.76Å | 1.76Å | |
| C1 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
| C3 | C8 | sing | 1.39Å | 1.41Å | Aromatic |
| C4 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
| C8 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C13 | 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) |
| C22 | C23 | C21 | 101.3° | 101.6° |
| C23 | C22 | C20 | 104.2° | 103.0° |
| C23 | C22 | H21 | 110.8° | 110.7° |
| C23 | C22 | H22 | 110.8° | 110.9° |
| C22 | C23 | H23 | 111.5° | 110.9° |
| C22 | C23 | H24 | 111.5° | 111.0° |
| C23 | C21 | N19 | 99.1° | 104.8° |
| C23 | C21 | H19 | 112.0° | 110.4° |
| C23 | C21 | H20 | 112.0° | 110.4° |
| C21 | C23 | H23 | 111.5° | 111.0° |
| C21 | C23 | H24 | 111.5° | 111.1° |
| C22 | C20 | N19 | 104.3° | 107.2° |
| C22 | C20 | H17 | 110.7° | 109.9° |
| C22 | C20 | H18 | 110.8° | 110.0° |
| C20 | C22 | H21 | 110.7° | 110.7° |
| C20 | C22 | H22 | 110.7° | 110.7° |
| C21 | N19 | C20 | 106.6° | 108.6° |
| C21 | N19 | C16 | 119.9° | 111.0° |
| N19 | C21 | H19 | 112.0° | 110.4° |
| N19 | C21 | H20 | 112.0° | 110.4° |
| C20 | N19 | C16 | 118.6° | 111.0° |
| N19 | C20 | H17 | 110.7° | 109.8° |
| N19 | C20 | H18 | 110.7° | 109.9° |
| N19 | C16 | C12 | 113.6° | 109.5° |
| N19 | C16 | H12 | 108.4° | 109.5° |
| N19 | C16 | H13 | 108.4° | 109.5° |
| C16 | C12 | O17 | 111.1° | 109.5° |
| C16 | C12 | C6 | 109.7° | 109.5° |
| C16 | C12 | H8 | 109.0° | 109.5° |
| C12 | C16 | H12 | 108.4° | 109.5° |
| C12 | C16 | H13 | 108.4° | 109.5° |
| O17 | C12 | C6 | 107.1° | 109.5° |
| O17 | C12 | H8 | 110.7° | 109.5° |
| C12 | O17 | H14 | 109.5° | 114.0° |
| C12 | C6 | C2 | 112.7° | 109.5° |
| C12 | C6 | H3 | 108.6° | 109.5° |
| C12 | C6 | H4 | 108.7° | 109.5° |
| C6 | C12 | H8 | 109.1° | 109.5° |
| C6 | C2 | C5 | 108.9° | 108.3° |
| C6 | C2 | C1 | 108.4° | 108.3° |
| C6 | C2 | H1 | 108.5° | 108.0° |
| C2 | C6 | H3 | 108.7° | 109.5° |
| C2 | C6 | H4 | 108.7° | 109.5° |
| C5 | C2 | C1 | 113.8° | 115.4° |
| C2 | C5 | C11 | 118.9° | 117.7° |
| C2 | C5 | C10 | 121.2° | 123.3° |
| C5 | C2 | H1 | 108.6° | 108.3° |
| C2 | C1 | C3 | 122.5° | 123.3° |
| C2 | C1 | C4 | 120.1° | 117.7° |
| C1 | C2 | H1 | 108.5° | 108.3° |
| C15 | C11 | C5 | 119.7° | 120.8° |
| C11 | C15 | C18 | 120.4° | 120.1° |
| C15 | C11 | H7 | 120.1° | 119.6° |
| C11 | C15 | H11 | 119.8° | 119.9° |
| C11 | C5 | C10 | 119.9° | 119.0° |
| C5 | C11 | H7 | 120.2° | 119.6° |
| C15 | C18 | C14 | 120.1° | 119.6° |
| C18 | C15 | H11 | 119.8° | 120.0° |
| C15 | C18 | H15 | 120.0° | 120.1° |
| C5 | C10 | C14 | 120.4° | 120.1° |
| C5 | C10 | S7 | 121.9° | 121.2° |
| C14 | C10 | S7 | 117.8° | 118.7° |
| C10 | C14 | C18 | 119.5° | 120.3° |
| C10 | C14 | H10 | 120.3° | 119.8° |
| C10 | S7 | C3 | 102.6° | 103.3° |
| C18 | C14 | H10 | 120.3° | 119.9° |
| C14 | C18 | H15 | 119.9° | 120.2° |
| S7 | C3 | C1 | 120.8° | 121.1° |
| S7 | C3 | C8 | 117.6° | 118.7° |
| C3 | C1 | C4 | 117.4° | 119.0° |
| C1 | C3 | C8 | 121.6° | 120.2° |
| C1 | C4 | C9 | 121.2° | 120.8° |
| C1 | C4 | H2 | 119.4° | 119.6° |
| C3 | C8 | C13 | 120.0° | 120.3° |
| C3 | C8 | H5 | 120.0° | 119.8° |
| C4 | C9 | C13 | 120.8° | 120.1° |
| C9 | C4 | H2 | 119.4° | 119.6° |
| C4 | C9 | H6 | 119.6° | 119.9° |
| C8 | C13 | C9 | 119.0° | 119.6° |
| C13 | C8 | H5 | 120.0° | 119.8° |
| C8 | C13 | H9 | 120.5° | 120.2° |
| C13 | C9 | H6 | 119.6° | 120.0° |
| C9 | C13 | H9 | 120.5° | 120.2° |
| H3 | C6 | H4 | 109.5° | 109.5° |
| H12 | C16 | H13 | 109.5° | 109.5° |
| H17 | C20 | H18 | 109.5° | 109.9° |
| H19 | C21 | H20 | 109.5° | 110.3° |
| H21 | C22 | H22 | 109.5° | 110.7° |
| H23 | C23 | H24 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | C23 | C21 | H23 | 118.7° | 118.0° |
| C22 | C23 | C21 | H24 | 118.7° | 118.1° |
| C23 | C22 | C20 | H21 | 119.2° | 118.4° |
| C23 | C22 | C20 | H22 | 119.2° | 118.6° |
| C22 | C23 | C21 | N19 | 46.5° | 37.1° |
| C23 | C22 | C20 | N19 | 2.2° | 22.3° |
| C23 | C22 | C20 | H17 | 121.4° | 97.1° |
| C23 | C22 | C20 | H18 | 116.9° | 141.8° |
| C22 | C23 | C21 | H19 | 164.8° | 81.8° |
| C22 | C23 | C21 | H20 | 71.8° | 156.0° |
| C23 | C22 | H21 | H22 | 122.5° | 123.3° |
| C22 | C23 | H23 | H24 | 123.8° | 123.8° |
| C21 | C23 | C22 | C20 | 30.0° | 35.7° |
| C23 | C21 | N19 | H19 | 118.3° | 118.9° |
| C23 | C21 | N19 | H20 | 118.3° | 118.8° |
| C23 | C21 | N19 | C20 | 47.3° | 24.2° |
| C23 | C21 | N19 | C16 | 174.2° | 146.4° |
| C23 | C21 | H19 | H20 | 124.8° | 122.3° |
| C21 | C23 | C22 | H21 | 89.1° | 154.0° |
| C21 | C23 | C22 | H22 | 149.1° | 82.7° |
| C21 | C23 | H23 | H24 | 123.8° | 123.9° |
| C22 | C20 | N19 | C21 | 28.5° | 1.0° |
| C22 | C20 | N19 | H17 | 119.2° | 119.4° |
| C22 | C20 | N19 | H18 | 119.2° | 119.6° |
| C22 | C20 | N19 | C16 | 167.6° | 123.3° |
| C22 | C20 | H17 | H18 | 122.4° | 121.3° |
| C20 | C22 | H21 | H22 | 122.4° | 123.1° |
| C20 | C22 | C23 | H23 | 88.7° | 153.8° |
| C20 | C22 | C23 | H24 | 148.7° | 82.5° |
| C21 | N19 | C20 | C16 | 139.1° | 122.2° |
| C21 | N19 | C16 | C12 | 115.5° | 69.2° |
| C21 | N19 | C16 | H12 | 5.1° | 170.8° |
| C21 | N19 | C16 | H13 | 123.9° | 50.8° |
| C21 | N19 | C20 | H17 | 90.7° | 120.5° |
| C21 | N19 | C20 | H18 | 147.7° | 118.5° |
| N19 | C21 | H19 | H20 | 124.8° | 122.3° |
| N19 | C21 | C23 | H23 | 72.2° | 155.2° |
| N19 | C21 | C23 | H24 | 165.2° | 81.0° |
| C20 | N19 | C16 | C12 | 110.9° | 170.0° |
| C20 | N19 | C16 | H12 | 128.5° | 50.0° |
| C20 | N19 | C16 | H13 | 9.7° | 70.0° |
| N19 | C20 | H17 | H18 | 122.4° | 121.0° |
| C20 | N19 | C21 | H19 | 165.6° | 94.7° |
| C20 | N19 | C21 | H20 | 70.9° | 143.0° |
| N19 | C20 | C22 | H21 | 116.9° | 140.7° |
| N19 | C20 | C22 | H22 | 121.4° | 96.3° |
| N19 | C16 | C12 | H12 | 120.6° | 120.0° |
| N19 | C16 | C12 | H13 | 120.6° | 120.0° |
| N19 | C16 | C12 | O17 | 31.4° | 65.0° |
| N19 | C16 | C12 | C6 | 149.6° | 175.0° |
| N19 | C16 | C12 | H8 | 90.9° | 55.0° |
| N19 | C16 | H12 | H13 | 118.2° | 120.0° |
| C16 | N19 | C20 | H17 | 48.5° | 117.3° |
| C16 | N19 | C20 | H18 | 73.2° | 3.7° |
| C16 | N19 | C21 | H19 | 55.9° | 27.5° |
| C16 | N19 | C21 | H20 | 67.6° | 94.8° |
| C16 | C12 | O17 | C6 | 119.8° | 120.0° |
| C16 | C12 | O17 | H8 | 121.3° | 120.0° |
| C16 | C12 | C6 | H8 | 119.4° | 120.0° |
| C16 | C12 | C6 | C2 | 112.7° | 175.0° |
| C16 | C12 | C6 | H3 | 126.8° | 55.0° |
| C16 | C12 | C6 | H4 | 7.8° | 65.0° |
| C12 | C16 | H12 | H13 | 118.1° | 120.1° |
| C16 | C12 | O17 | H14 | 180.0° | 60.0° |
| O17 | C12 | C6 | H8 | 119.9° | 120.0° |
| O17 | C12 | C6 | C2 | 126.6° | 65.0° |
| O17 | C12 | C6 | H3 | 6.1° | 175.0° |
| O17 | C12 | C6 | H4 | 112.9° | 55.0° |
| O17 | C12 | C16 | H12 | 89.2° | 175.0° |
| O17 | C12 | C16 | H13 | 152.0° | 55.0° |
| C12 | C6 | C2 | H3 | 120.5° | 120.0° |
| C12 | C6 | C2 | H4 | 120.5° | 120.0° |
| C12 | C6 | C2 | C5 | 85.0° | 175.0° |
| C12 | C6 | C2 | C1 | 150.7° | 59.1° |
| C12 | C6 | C2 | H1 | 33.1° | 57.9° |
| C12 | C6 | H3 | H4 | 118.5° | 120.0° |
| C6 | C12 | C16 | H12 | 29.0° | 55.0° |
| C6 | C12 | C16 | H13 | 89.8° | 65.0° |
| C6 | C12 | O17 | H14 | 60.2° | 60.0° |
| C6 | C2 | C5 | C1 | 121.1° | 121.6° |
| C6 | C2 | C5 | H1 | 118.0° | 116.9° |
| C6 | C2 | C1 | H1 | 117.6° | 116.9° |
| C6 | C2 | C5 | C11 | 92.0° | 89.7° |
| C6 | C2 | C5 | C10 | 86.6° | 90.1° |
| C6 | C2 | C1 | C3 | 86.0° | 89.5° |
| C6 | C2 | C1 | C4 | 92.6° | 89.4° |
| C2 | C6 | H3 | H4 | 118.6° | 120.0° |
| C2 | C6 | C12 | H8 | 6.7° | 55.0° |
| C5 | C2 | C1 | H1 | 121.0° | 121.5° |
| C2 | C5 | C11 | C15 | 179.8° | 179.2° |
| C2 | C5 | C11 | C10 | 178.6° | 179.8° |
| C2 | C5 | C10 | C14 | 179.3° | 178.8° |
| C2 | C5 | C10 | S7 | 0.1° | 2.1° |
| C5 | C2 | C1 | C3 | 35.4° | 32.0° |
| C5 | C2 | C1 | C4 | 146.1° | 149.1° |
| C5 | C2 | C6 | H3 | 154.6° | 55.0° |
| C5 | C2 | C6 | H4 | 35.5° | 65.0° |
| C2 | C5 | C11 | H7 | 0.2° | 0.8° |
| C1 | C2 | C5 | C11 | 146.9° | 148.7° |
| C1 | C2 | C5 | C10 | 34.5° | 31.5° |
| C2 | C1 | C3 | S7 | 1.0° | 3.1° |
| C2 | C1 | C3 | C4 | 178.6° | 178.9° |
| C2 | C1 | C3 | C8 | 178.0° | 177.7° |
| C2 | C1 | C4 | C9 | 177.5° | 178.2° |
| C2 | C1 | C4 | H2 | 2.5° | 1.9° |
| C1 | C2 | C6 | H3 | 30.2° | 179.1° |
| C1 | C2 | C6 | H4 | 88.8° | 60.8° |
| C15 | C11 | C5 | H7 | 180.0° | 180.0° |
| C11 | C15 | C18 | H11 | 180.0° | 179.9° |
| C15 | C11 | C5 | C10 | 1.6° | 0.6° |
| C11 | C15 | C18 | C14 | 0.3° | 0.4° |
| C11 | C15 | C18 | H15 | 179.7° | 179.6° |
| C5 | C11 | C15 | C18 | 1.4° | 0.1° |
| C11 | C5 | C10 | C14 | 0.7° | 1.1° |
| C11 | C5 | C10 | S7 | 178.7° | 178.1° |
| C11 | C5 | C2 | H1 | 26.0° | 27.2° |
| C5 | C11 | C15 | H11 | 178.6° | 179.8° |
| C15 | C18 | C14 | C10 | 0.6° | 0.0° |
| C15 | C18 | C14 | H15 | 180.0° | 180.0° |
| C18 | C15 | C11 | H7 | 178.6° | 179.9° |
| C15 | C18 | C14 | H10 | 179.5° | 179.9° |
| C5 | C10 | C14 | S7 | 179.4° | 179.2° |
| C5 | C10 | C14 | C18 | 0.4° | 0.8° |
| C5 | C10 | S7 | C3 | 29.4° | 22.8° |
| C10 | C5 | C2 | H1 | 155.4° | 153.0° |
| C10 | C5 | C11 | H7 | 178.4° | 179.4° |
| C5 | C10 | C14 | H10 | 179.6° | 179.2° |
| C10 | C14 | C18 | H10 | 180.0° | 180.0° |
| C14 | C10 | S7 | C3 | 151.2° | 156.4° |
| C10 | C14 | C18 | H15 | 179.4° | 179.9° |
| S7 | C10 | C14 | C18 | 179.8° | 178.4° |
| C10 | S7 | C3 | C1 | 28.6° | 22.3° |
| C10 | S7 | C3 | C8 | 152.4° | 156.9° |
| S7 | C10 | C14 | H10 | 0.2° | 1.7° |
| C14 | C18 | C15 | H11 | 179.6° | 179.5° |
| S7 | C3 | C1 | C8 | 179.0° | 179.2° |
| S7 | C3 | C1 | C4 | 179.6° | 178.0° |
| S7 | C3 | C8 | C13 | 178.2° | 178.4° |
| S7 | C3 | C8 | H5 | 1.8° | 1.6° |
| C3 | C1 | C4 | C9 | 1.1° | 0.7° |
| C1 | C3 | C8 | C13 | 0.8° | 0.8° |
| C3 | C1 | C2 | H1 | 156.4° | 153.6° |
| C3 | C1 | C4 | H2 | 178.9° | 179.2° |
| C1 | C3 | C8 | H5 | 179.2° | 179.1° |
| C4 | C1 | C3 | C8 | 0.6° | 1.2° |
| C1 | C4 | C9 | H2 | 180.0° | 179.9° |
| C1 | C4 | C9 | C13 | 0.2° | 0.1° |
| C4 | C1 | C2 | H1 | 25.0° | 27.5° |
| C1 | C4 | C9 | H6 | 179.8° | 179.9° |
| C3 | C8 | C13 | H5 | 180.0° | 180.0° |
| C3 | C8 | C13 | C9 | 1.7° | 0.0° |
| C3 | C8 | C13 | H9 | 178.3° | 180.0° |
| C4 | C9 | C13 | C8 | 1.2° | 0.5° |
| C4 | C9 | C13 | H6 | 180.0° | 180.0° |
| C4 | C9 | C13 | H9 | 178.8° | 179.5° |
| C8 | C13 | C9 | H9 | 180.0° | 180.0° |
| C8 | C13 | C9 | H6 | 178.8° | 179.6° |
| C13 | C9 | C4 | H2 | 179.8° | 180.0° |
| C9 | C13 | C8 | H5 | 178.3° | 180.0° |
| H1 | C2 | C6 | H3 | 87.4° | 62.1° |
| H1 | C2 | C6 | H4 | 153.6° | 177.9° |
| H2 | C4 | C9 | H6 | 0.2° | 0.0° |
| H3 | C6 | C12 | H8 | 113.8° | 65.0° |
| H4 | C6 | C12 | H8 | 127.2° | 175.0° |
| H5 | C8 | C13 | H9 | 1.7° | 0.0° |
| H6 | C9 | C13 | H9 | 1.2° | 0.4° |
| H7 | C11 | C15 | H11 | 1.4° | 0.2° |
| H8 | C12 | C16 | H12 | 148.5° | 65.0° |
| H8 | C12 | C16 | H13 | 29.7° | 175.0° |
| H8 | C12 | O17 | H14 | 58.7° | 180.0° |
| H10 | C14 | C18 | H15 | 0.6° | 0.1° |
| H11 | C15 | C18 | H15 | 0.3° | 0.4° |
| H17 | C20 | C22 | H21 | 2.2° | 21.3° |
| H17 | C20 | C22 | H22 | 119.4° | 144.4° |
| H18 | C20 | C22 | H21 | 123.9° | 99.9° |
| H18 | C20 | C22 | H22 | 2.3° | 23.2° |
| H19 | C21 | C23 | H23 | 46.1° | 36.2° |
| H19 | C21 | C23 | H24 | 76.5° | 160.1° |
| H20 | C21 | C23 | H23 | 169.5° | 86.0° |
| H20 | C21 | C23 | H24 | 46.9° | 37.8° |
| H21 | C22 | C23 | H23 | 152.2° | 87.9° |
| H21 | C22 | C23 | H24 | 29.5° | 35.9° |
| H22 | C22 | C23 | H23 | 30.5° | 35.3° |
| H22 | C22 | C23 | H24 | 92.2° | 159.1° |
