33J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | sing | 1.53Å | 1.54Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C8 | C7 | sing | 1.55Å | 1.54Å | |
| C8 | C9 | sing | 1.55Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | C10 | sing | 1.53Å | 1.55Å | |
| C7 | C6 | sing | 1.51Å | 1.52Å | |
| C14 | C15 | sing | 1.53Å | 1.54Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C9 | N1 | sing | 1.47Å | 1.46Å | |
| C15 | C10 | sing | 1.53Å | 1.56Å | |
| C6 | O3 | doub | 1.21Å | 1.23Å | |
| C6 | N1 | sing | 1.34Å | 1.32Å | |
| N1 | C5 | sing | 1.40Å | 1.44Å | |
| O2 | C1 | doub | 1.22Å | 1.23Å | |
| C5 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.43Å | Aromatic |
| C1 | C2 | sing | 1.41Å | 1.49Å | |
| C1 | O1 | sing | 1.35Å | 1.36Å | |
| C2 | S1 | sing | 1.76Å | 1.77Å | Aromatic |
| C4 | C3 | doub | 1.36Å | 1.36Å | Aromatic |
| C3 | S1 | sing | 1.76Å | 1.75Å | Aromatic |
| C3 | C16 | sing | 1.48Å | 1.46Å | |
| C21 | C16 | doub | 1.40Å | 1.43Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.42Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.42Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.42Å | Aromatic |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C20 | H15 | sing | 1.08Å | 1.08Å | |
| C21 | H16 | sing | 1.08Å | 1.08Å | |
| C4 | H17 | sing | 1.08Å | 1.08Å | |
| C7 | H18 | sing | 1.09Å | 1.10Å | |
| C7 | H19 | sing | 1.09Å | 1.10Å | |
| C8 | H20 | sing | 1.09Å | 1.10Å | |
| C8 | H21 | sing | 1.09Å | 1.10Å | |
| C9 | H22 | sing | 1.09Å | 1.10Å | |
| C10 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C13 | C14 | 111.0° | 109.5° |
| C13 | C12 | C11 | 110.3° | 109.5° |
| C13 | C12 | H4 | 109.3° | 109.5° |
| C13 | C12 | H5 | 109.3° | 109.5° |
| C12 | C13 | H6 | 109.1° | 109.5° |
| C12 | C13 | H7 | 109.1° | 109.5° |
| C13 | C14 | C15 | 111.9° | 109.4° |
| C14 | C13 | H6 | 109.1° | 109.4° |
| C14 | C13 | H7 | 109.1° | 109.5° |
| C13 | C14 | H8 | 108.8° | 109.5° |
| C13 | C14 | H9 | 108.8° | 109.5° |
| C7 | C8 | C9 | 98.8° | 101.6° |
| C8 | C7 | C6 | 102.6° | 104.2° |
| C8 | C7 | H18 | 111.1° | 110.5° |
| C8 | C7 | H19 | 111.2° | 110.6° |
| C7 | C8 | H20 | 112.1° | 110.9° |
| C7 | C8 | H21 | 112.1° | 111.0° |
| C8 | C9 | C10 | 128.8° | 110.2° |
| C8 | C9 | N1 | 100.3° | 105.4° |
| C9 | C8 | H20 | 112.1° | 111.2° |
| C9 | C8 | H21 | 112.1° | 110.9° |
| C8 | C9 | H22 | 102.6° | 110.2° |
| C12 | C11 | C10 | 111.0° | 109.4° |
| C12 | C11 | H2 | 109.1° | 109.4° |
| C12 | C11 | H3 | 109.1° | 109.5° |
| C11 | C12 | H4 | 109.3° | 109.5° |
| C11 | C12 | H5 | 109.2° | 109.4° |
| C11 | C10 | C9 | 115.6° | 109.5° |
| C11 | C10 | C15 | 113.0° | 109.5° |
| C10 | C11 | H2 | 109.1° | 109.5° |
| C10 | C11 | H3 | 109.1° | 109.5° |
| C11 | C10 | H23 | 108.4° | 109.5° |
| C7 | C6 | O3 | 127.3° | 125.0° |
| C7 | C6 | N1 | 106.9° | 110.1° |
| C6 | C7 | H18 | 111.2° | 110.5° |
| C6 | C7 | H19 | 111.1° | 110.5° |
| C14 | C15 | C10 | 116.5° | 109.5° |
| C15 | C14 | H8 | 108.8° | 109.5° |
| C15 | C14 | H9 | 108.9° | 109.5° |
| C14 | C15 | H10 | 107.7° | 109.4° |
| C14 | C15 | H11 | 107.7° | 109.4° |
| C10 | C9 | N1 | 116.1° | 110.0° |
| C9 | C10 | C15 | 102.8° | 109.5° |
| C10 | C9 | H22 | 102.5° | 110.2° |
| C9 | C10 | H23 | 108.5° | 109.5° |
| C9 | N1 | C6 | 101.0° | 111.3° |
| C9 | N1 | C5 | 131.4° | 124.4° |
| N1 | C9 | H22 | 103.3° | 110.7° |
| C10 | C15 | H10 | 107.7° | 109.5° |
| C10 | C15 | H11 | 107.7° | 109.5° |
| C15 | C10 | H23 | 108.3° | 109.5° |
| O3 | C6 | N1 | 125.4° | 124.9° |
| C6 | N1 | C5 | 127.3° | 124.3° |
| N1 | C5 | C2 | 128.2° | 122.8° |
| N1 | C5 | C4 | 117.6° | 122.8° |
| O2 | C1 | C2 | 123.0° | 120.0° |
| O2 | C1 | O1 | 122.1° | 120.0° |
| C2 | C5 | C4 | 114.2° | 114.3° |
| C5 | C2 | C1 | 133.2° | 125.1° |
| C5 | C2 | S1 | 108.5° | 109.6° |
| C5 | C4 | C3 | 114.3° | 114.8° |
| C5 | C4 | H17 | 122.9° | 122.6° |
| C2 | C1 | O1 | 114.9° | 120.0° |
| C1 | C2 | S1 | 118.3° | 125.2° |
| C1 | O1 | H1 | 109.5° | 114.0° |
| C2 | S1 | C3 | 93.2° | 91.3° |
| C4 | C3 | S1 | 109.9° | 109.9° |
| C4 | C3 | C16 | 126.1° | 125.0° |
| C3 | C4 | H17 | 122.9° | 122.6° |
| S1 | C3 | C16 | 124.0° | 125.0° |
| C3 | C16 | C21 | 119.2° | 120.2° |
| C3 | C16 | C17 | 122.9° | 120.2° |
| C16 | C21 | C20 | 121.6° | 119.9° |
| C21 | C16 | C17 | 117.8° | 119.6° |
| C16 | C21 | H16 | 119.2° | 120.0° |
| C21 | C20 | C19 | 119.1° | 120.2° |
| C21 | C20 | H15 | 120.5° | 120.0° |
| C20 | C21 | H16 | 119.2° | 120.1° |
| C16 | C17 | C18 | 121.0° | 119.9° |
| C16 | C17 | H12 | 119.5° | 120.0° |
| C20 | C19 | C18 | 120.4° | 120.2° |
| C20 | C19 | H14 | 119.8° | 119.9° |
| C19 | C20 | H15 | 120.5° | 119.9° |
| C17 | C18 | C19 | 120.0° | 120.2° |
| C18 | C17 | H12 | 119.5° | 120.1° |
| C17 | C18 | H13 | 120.0° | 119.9° |
| C19 | C18 | H13 | 120.0° | 119.9° |
| C18 | C19 | H14 | 119.8° | 119.9° |
| H2 | C11 | H3 | 109.5° | 109.5° |
| H4 | C12 | H5 | 109.5° | 109.5° |
| H6 | C13 | H7 | 109.5° | 109.5° |
| H8 | C14 | H9 | 109.5° | 109.5° |
| H10 | C15 | H11 | 109.5° | 109.5° |
| H18 | C7 | H19 | 109.5° | 110.4° |
| H20 | C8 | H21 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C13 | C14 | H6 | 120.2° | 120.0° |
| C12 | C13 | C14 | H7 | 120.2° | 120.0° |
| C13 | C12 | C11 | H4 | 120.1° | 120.0° |
| C13 | C12 | C11 | H5 | 120.1° | 120.0° |
| C13 | C12 | C11 | C10 | 59.5° | 60.0° |
| C12 | C13 | C14 | C15 | 53.1° | 60.0° |
| C13 | C12 | C11 | H2 | 60.7° | 60.0° |
| C13 | C12 | C11 | H3 | 179.7° | 180.0° |
| C13 | C12 | H4 | H5 | 119.6° | 120.0° |
| C12 | C13 | H6 | H7 | 119.3° | 120.0° |
| C12 | C13 | C14 | H8 | 67.3° | 60.0° |
| C12 | C13 | C14 | H9 | 173.5° | 180.0° |
| C14 | C13 | C12 | C11 | 62.4° | 60.0° |
| C13 | C14 | C15 | H8 | 120.3° | 120.0° |
| C13 | C14 | C15 | H9 | 120.4° | 120.0° |
| C13 | C14 | C15 | C10 | 43.3° | 60.0° |
| C14 | C13 | C12 | H4 | 177.4° | 60.0° |
| C14 | C13 | C12 | H5 | 57.7° | 180.0° |
| C14 | C13 | H6 | H7 | 119.3° | 120.0° |
| C13 | C14 | H8 | H9 | 118.9° | 120.0° |
| C13 | C14 | C15 | H10 | 164.3° | 180.0° |
| C13 | C14 | C15 | H11 | 77.8° | 60.0° |
| C7 | C8 | C9 | H20 | 118.2° | 118.1° |
| C7 | C8 | C9 | H21 | 118.2° | 118.0° |
| C8 | C7 | C6 | H18 | 118.9° | 118.7° |
| C8 | C7 | C6 | H19 | 118.9° | 118.8° |
| C7 | C8 | C9 | C10 | 177.5° | 144.4° |
| C7 | C8 | C9 | N1 | 41.4° | 25.8° |
| C8 | C7 | C6 | O3 | 154.3° | 163.7° |
| C8 | C7 | C6 | N1 | 18.6° | 16.2° |
| C8 | C7 | H18 | H19 | 123.2° | 122.6° |
| C7 | C8 | H20 | H21 | 125.0° | 123.8° |
| C7 | C8 | C9 | H22 | 64.8° | 93.7° |
| C8 | C9 | C10 | C11 | 8.6° | 54.4° |
| C9 | C8 | C7 | C6 | 15.4° | 25.0° |
| C8 | C9 | C10 | N1 | 130.6° | 115.8° |
| C8 | C9 | C10 | H22 | 117.7° | 121.9° |
| C8 | C9 | N1 | H22 | 105.7° | 119.2° |
| C8 | C9 | C10 | C15 | 132.1° | 65.6° |
| C8 | C9 | N1 | C6 | 56.1° | 17.4° |
| C8 | C9 | N1 | C5 | 130.4° | 162.9° |
| C9 | C8 | C7 | H18 | 103.5° | 143.7° |
| C9 | C8 | C7 | H19 | 134.3° | 93.8° |
| C9 | C8 | H20 | H21 | 125.0° | 123.9° |
| C8 | C9 | C10 | H23 | 113.3° | 174.4° |
| C12 | C11 | C10 | H2 | 120.2° | 119.9° |
| C12 | C11 | C10 | H3 | 120.2° | 120.0° |
| C12 | C11 | C10 | C9 | 166.3° | 180.0° |
| C12 | C11 | C10 | C15 | 48.3° | 60.0° |
| C12 | C11 | H2 | H3 | 119.3° | 120.0° |
| C11 | C12 | H4 | H5 | 119.6° | 120.0° |
| C11 | C12 | C13 | H6 | 177.4° | 180.0° |
| C11 | C12 | C13 | H7 | 57.8° | 60.0° |
| C12 | C11 | C10 | H23 | 71.7° | 60.0° |
| C11 | C10 | C15 | C14 | 41.1° | 60.0° |
| C11 | C10 | C9 | C15 | 123.5° | 120.0° |
| C11 | C10 | C9 | H23 | 121.9° | 120.0° |
| C11 | C10 | C9 | N1 | 139.2° | 61.4° |
| C11 | C10 | C15 | H23 | 120.1° | 120.0° |
| C10 | C11 | H2 | H3 | 119.3° | 120.0° |
| C10 | C11 | C12 | H4 | 179.6° | 60.0° |
| C10 | C11 | C12 | H5 | 60.6° | 180.0° |
| C11 | C10 | C15 | H10 | 162.1° | 180.0° |
| C11 | C10 | C15 | H11 | 80.0° | 60.0° |
| C11 | C10 | C9 | H22 | 109.1° | 176.3° |
| C7 | C6 | N1 | C9 | 46.2° | 0.7° |
| C7 | C6 | O3 | N1 | 171.7° | 180.0° |
| C7 | C6 | N1 | C5 | 139.8° | 179.6° |
| C6 | C7 | H18 | H19 | 123.2° | 122.5° |
| C6 | C7 | C8 | H20 | 102.9° | 93.3° |
| C6 | C7 | C8 | H21 | 133.6° | 142.9° |
| C14 | C15 | C10 | C9 | 166.3° | 180.0° |
| C14 | C15 | C10 | H10 | 121.0° | 120.0° |
| C14 | C15 | C10 | H11 | 121.0° | 120.0° |
| C15 | C14 | C13 | H6 | 173.3° | 180.0° |
| C15 | C14 | C13 | H7 | 67.1° | 60.0° |
| C15 | C14 | H8 | H9 | 118.9° | 120.1° |
| C14 | C15 | H10 | H11 | 116.8° | 119.9° |
| C14 | C15 | C10 | H23 | 79.0° | 60.0° |
| C10 | C9 | N1 | H22 | 111.3° | 122.0° |
| C9 | C10 | C15 | H23 | 114.7° | 120.0° |
| C10 | C9 | N1 | C6 | 160.9° | 136.2° |
| C10 | C9 | N1 | C5 | 12.7° | 44.0° |
| C9 | C10 | C11 | H2 | 46.1° | 60.0° |
| C9 | C10 | C11 | H3 | 73.4° | 60.0° |
| C9 | C10 | C15 | H10 | 72.6° | 60.0° |
| C9 | C10 | C15 | H11 | 45.3° | 60.0° |
| C10 | C9 | C8 | H20 | 59.3° | 26.3° |
| C10 | C9 | C8 | H21 | 64.3° | 97.6° |
| N1 | C9 | C10 | C15 | 97.3° | 178.6° |
| C9 | N1 | C6 | O3 | 126.9° | 179.3° |
| C9 | N1 | C6 | C5 | 173.9° | 179.7° |
| C9 | N1 | C5 | C2 | 95.5° | 82.5° |
| C9 | N1 | C5 | C4 | 85.2° | 97.4° |
| N1 | C9 | C8 | H20 | 76.8° | 92.3° |
| N1 | C9 | C8 | H21 | 159.7° | 143.8° |
| N1 | C9 | C10 | H23 | 17.2° | 58.6° |
| C15 | C10 | C11 | H2 | 71.9° | 60.0° |
| C15 | C10 | C11 | H3 | 168.5° | 180.0° |
| C10 | C15 | C14 | H8 | 77.1° | 60.0° |
| C10 | C15 | C14 | H9 | 163.6° | 180.0° |
| C10 | C15 | H10 | H11 | 116.8° | 120.0° |
| C15 | C10 | C9 | H22 | 14.4° | 56.3° |
| O3 | C6 | N1 | C5 | 47.1° | 0.4° |
| O3 | C6 | C7 | H18 | 35.4° | 45.0° |
| O3 | C6 | C7 | H19 | 86.8° | 77.4° |
| C6 | N1 | C5 | C2 | 92.5° | 97.1° |
| C6 | N1 | C5 | C4 | 86.9° | 82.9° |
| N1 | C6 | C7 | H18 | 137.5° | 135.0° |
| N1 | C6 | C7 | H19 | 100.3° | 102.6° |
| C6 | N1 | C9 | H22 | 49.6° | 101.8° |
| N1 | C5 | C2 | C4 | 179.3° | 180.0° |
| N1 | C5 | C2 | C1 | 2.6° | 0.1° |
| N1 | C5 | C2 | S1 | 178.9° | 179.8° |
| N1 | C5 | C4 | C3 | 179.9° | 180.0° |
| N1 | C5 | C4 | H17 | 0.1° | 0.2° |
| C5 | N1 | C9 | H22 | 123.9° | 78.0° |
| O2 | C1 | C2 | C5 | 5.7° | 0.7° |
| O2 | C1 | C2 | O1 | 176.4° | 179.6° |
| O2 | C1 | C2 | S1 | 175.9° | 179.7° |
| O2 | C1 | O1 | H1 | 0.0° | 0.4° |
| C5 | C2 | C1 | S1 | 178.3° | 179.6° |
| C5 | C2 | C1 | O1 | 170.7° | 179.7° |
| C2 | C5 | C4 | C3 | 0.5° | 0.1° |
| C5 | C2 | S1 | C3 | 0.9° | 0.3° |
| C2 | C5 | C4 | H17 | 179.5° | 179.7° |
| C4 | C5 | C2 | C1 | 178.0° | 180.0° |
| C4 | C5 | C2 | S1 | 0.4° | 0.3° |
| C5 | C4 | C3 | H17 | 180.0° | 179.8° |
| C5 | C4 | C3 | S1 | 1.1° | 0.1° |
| C5 | C4 | C3 | C16 | 177.7° | 179.9° |
| C1 | C2 | S1 | C3 | 177.8° | 180.0° |
| C2 | C1 | O1 | H1 | 176.5° | 180.0° |
| O1 | C1 | C2 | S1 | 7.6° | 0.1° |
| C2 | S1 | C3 | C4 | 1.2° | 0.2° |
| C2 | S1 | C3 | C16 | 177.7° | 180.0° |
| C4 | C3 | S1 | C16 | 178.9° | 179.7° |
| C4 | C3 | C16 | C21 | 8.0° | 0.0° |
| C4 | C3 | C16 | C17 | 174.6° | 179.7° |
| S1 | C3 | C16 | C21 | 170.8° | 179.7° |
| S1 | C3 | C16 | C17 | 6.7° | 0.0° |
| S1 | C3 | C4 | H17 | 178.9° | 180.0° |
| C3 | C16 | C21 | C17 | 177.6° | 179.8° |
| C3 | C16 | C21 | C20 | 179.4° | 179.6° |
| C3 | C16 | C17 | C18 | 179.1° | 180.0° |
| C3 | C16 | C17 | H12 | 0.8° | 0.0° |
| C3 | C16 | C21 | H16 | 0.7° | 0.0° |
| C16 | C3 | C4 | H17 | 2.3° | 0.3° |
| C16 | C21 | C20 | H16 | 180.0° | 179.6° |
| C16 | C21 | C20 | C19 | 1.8° | 0.6° |
| C21 | C16 | C17 | C18 | 3.4° | 0.3° |
| C21 | C16 | C17 | H12 | 176.7° | 179.8° |
| C16 | C21 | C20 | H15 | 178.2° | 179.7° |
| C20 | C21 | C16 | C17 | 3.0° | 0.6° |
| C21 | C20 | C19 | H15 | 180.0° | 179.7° |
| C21 | C20 | C19 | C18 | 0.9° | 0.3° |
| C21 | C20 | C19 | H14 | 179.1° | 179.7° |
| C16 | C17 | C18 | H12 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 2.5° | 0.0° |
| C16 | C17 | C18 | H13 | 177.5° | 180.0° |
| C17 | C16 | C21 | H16 | 176.9° | 179.8° |
| C20 | C19 | C18 | C17 | 1.2° | 0.0° |
| C20 | C19 | C18 | H14 | 180.0° | 180.0° |
| C20 | C19 | C18 | H13 | 178.8° | 180.0° |
| C19 | C20 | C21 | H16 | 178.1° | 179.7° |
| C17 | C18 | C19 | H13 | 180.0° | 179.9° |
| C17 | C18 | C19 | H14 | 178.8° | 180.0° |
| C19 | C18 | C17 | H12 | 177.5° | 179.9° |
| C18 | C19 | C20 | H15 | 179.1° | 180.0° |
| H2 | C11 | C12 | H4 | 59.4° | 180.0° |
| H2 | C11 | C12 | H5 | 179.2° | 60.1° |
| H2 | C11 | C10 | H23 | 168.1° | 179.9° |
| H3 | C11 | C12 | H4 | 60.1° | 60.0° |
| H3 | C11 | C12 | H5 | 59.6° | 60.0° |
| H3 | C11 | C10 | H23 | 48.5° | 60.0° |
| H4 | C12 | C13 | H6 | 57.2° | 60.0° |
| H4 | C12 | C13 | H7 | 62.4° | 180.0° |
| H5 | C12 | C13 | H6 | 62.6° | 60.0° |
| H5 | C12 | C13 | H7 | 177.9° | 60.0° |
| H6 | C13 | C14 | H8 | 53.0° | 60.0° |
| H6 | C13 | C14 | H9 | 66.3° | 60.0° |
| H7 | C13 | C14 | H8 | 172.5° | 180.0° |
| H7 | C13 | C14 | H9 | 53.3° | 60.0° |
| H8 | C14 | C15 | H10 | 43.9° | 60.0° |
| H8 | C14 | C15 | H11 | 161.9° | 180.0° |
| H9 | C14 | C15 | H10 | 75.4° | 60.0° |
| H9 | C14 | C15 | H11 | 42.6° | 59.9° |
| H10 | C15 | C10 | H23 | 42.0° | 60.0° |
| H11 | C15 | C10 | H23 | 160.0° | 180.0° |
| H12 | C17 | C18 | H13 | 2.5° | 0.0° |
| H13 | C18 | C19 | H14 | 1.2° | 0.0° |
| H14 | C19 | C20 | H15 | 0.9° | 0.0° |
| H15 | C20 | C21 | H16 | 1.9° | 0.1° |
| H18 | C7 | C8 | H20 | 138.2° | 25.4° |
| H18 | C7 | C8 | H21 | 14.7° | 98.4° |
| H19 | C7 | C8 | H20 | 16.0° | 148.0° |
| H19 | C7 | C8 | H21 | 107.5° | 24.2° |
| H20 | C8 | C9 | H22 | 176.9° | 148.2° |
| H21 | C8 | C9 | H22 | 53.4° | 24.3° |
| H22 | C9 | C10 | H23 | 129.0° | 63.7° |
