LJ8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C28 | C27 | doub | 1.38Å | 1.36Å | Aromatic |
| C28 | C29 | sing | 1.38Å | 1.37Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.37Å | Aromatic |
| C29 | C30 | doub | 1.38Å | 1.37Å | Aromatic |
| C26 | C7 | sing | 1.51Å | 1.51Å | |
| C26 | C31 | doub | 1.38Å | 1.37Å | Aromatic |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C30 | C31 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C11 | P13 | sing | 1.82Å | 1.81Å | |
| P13 | O15 | doub | 1.48Å | 1.51Å | |
| P13 | O14 | sing | 1.61Å | 1.51Å | |
| P13 | C16 | sing | 1.82Å | 1.81Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| O20 | C18 | doub | 1.21Å | 1.25Å | |
| C18 | C17 | sing | 1.51Å | 1.50Å | |
| C18 | O19 | sing | 1.34Å | 1.25Å | |
| C17 | C21 | sing | 1.53Å | 1.52Å | |
| C22 | C21 | sing | 1.53Å | 1.52Å | |
| C22 | C23 | sing | 1.51Å | 1.51Å | |
| C23 | O24 | doub | 1.21Å | 1.22Å | |
| C23 | N25 | sing | 1.35Å | 1.33Å | |
| N25 | H1 | sing | 0.97Å | 1.00Å | |
| N25 | H2 | sing | 0.97Å | 1.00Å | |
| C22 | H3 | sing | 1.09Å | 1.10Å | |
| C22 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| O19 | H8 | sing | 0.97Å | 0.95Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| O14 | H11 | sing | 0.97Å | 0.95Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C8 | H20 | sing | 1.09Å | 1.10Å | |
| C8 | H21 | sing | 1.09Å | 1.10Å | |
| C7 | H22 | sing | 1.09Å | 1.10Å | |
| C7 | H23 | sing | 1.09Å | 1.10Å | |
| C31 | H24 | sing | 1.08Å | 1.08Å | |
| C30 | H25 | sing | 1.08Å | 1.08Å | |
| C29 | H26 | sing | 1.08Å | 1.08Å | |
| C28 | H27 | sing | 1.08Å | 1.08Å | |
| C27 | H28 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C27 | C28 | C29 | 120.0° | 120.0° |
| C28 | C27 | C26 | 120.0° | 120.0° |
| C27 | C28 | H27 | 120.0° | 119.9° |
| C28 | C27 | H28 | 120.0° | 120.0° |
| C28 | C29 | C30 | 120.0° | 120.0° |
| C28 | C29 | H26 | 120.0° | 120.0° |
| C29 | C28 | H27 | 120.0° | 120.0° |
| C27 | C26 | C7 | 120.0° | 120.0° |
| C27 | C26 | C31 | 120.0° | 120.0° |
| C26 | C27 | H28 | 120.0° | 120.0° |
| C29 | C30 | C31 | 120.0° | 120.0° |
| C29 | C30 | H25 | 120.0° | 120.0° |
| C30 | C29 | H26 | 120.0° | 120.0° |
| C7 | C26 | C31 | 120.0° | 120.0° |
| C26 | C7 | C8 | 109.5° | 109.5° |
| C26 | C7 | H22 | 109.5° | 109.4° |
| C26 | C7 | H23 | 109.4° | 109.5° |
| C26 | C31 | C30 | 120.0° | 120.0° |
| C26 | C31 | H24 | 120.0° | 120.0° |
| C7 | C8 | C9 | 111.0° | 109.5° |
| C7 | C8 | H20 | 109.1° | 109.5° |
| C7 | C8 | H21 | 109.1° | 109.4° |
| C8 | C7 | H22 | 109.5° | 109.5° |
| C8 | C7 | H23 | 109.5° | 109.5° |
| C8 | C9 | C12 | 111.0° | 109.4° |
| C8 | C9 | C10 | 109.5° | 109.5° |
| C8 | C9 | H16 | 108.4° | 109.5° |
| C9 | C8 | H20 | 109.1° | 109.5° |
| C9 | C8 | H21 | 109.1° | 109.5° |
| C30 | C31 | H24 | 120.0° | 120.0° |
| C31 | C30 | H25 | 120.0° | 120.1° |
| C12 | C9 | C10 | 111.0° | 109.5° |
| C12 | C9 | H16 | 108.4° | 109.4° |
| C9 | C12 | H17 | 109.5° | 109.5° |
| C9 | C12 | H18 | 109.5° | 109.4° |
| C9 | C12 | H19 | 109.5° | 109.4° |
| C9 | C10 | C11 | 111.0° | 109.5° |
| C9 | C10 | H14 | 109.1° | 109.4° |
| C9 | C10 | H15 | 109.1° | 109.5° |
| C10 | C9 | H16 | 108.4° | 109.5° |
| C10 | C11 | P13 | 109.5° | 109.5° |
| C10 | C11 | H12 | 109.5° | 109.5° |
| C10 | C11 | H13 | 109.5° | 109.5° |
| C11 | C10 | H14 | 109.1° | 109.5° |
| C11 | C10 | H15 | 109.1° | 109.5° |
| C11 | P13 | O15 | 107.6° | 109.5° |
| C11 | P13 | O14 | 107.7° | 109.5° |
| C11 | P13 | C16 | 107.9° | 109.5° |
| P13 | C11 | H12 | 109.5° | 109.5° |
| P13 | C11 | H13 | 109.5° | 109.4° |
| O15 | P13 | O14 | 118.0° | 109.5° |
| O15 | P13 | C16 | 107.7° | 109.4° |
| O14 | P13 | C16 | 107.7° | 109.4° |
| P13 | O14 | H11 | 109.5° | 114.0° |
| P13 | C16 | C17 | 109.5° | 109.5° |
| P13 | C16 | H9 | 109.4° | 109.5° |
| P13 | C16 | H10 | 109.5° | 109.5° |
| C16 | C17 | C18 | 109.5° | 109.5° |
| C16 | C17 | C21 | 109.5° | 109.5° |
| C16 | C17 | H7 | 109.3° | 109.5° |
| C17 | C16 | H9 | 109.5° | 109.5° |
| C17 | C16 | H10 | 109.5° | 109.4° |
| O20 | C18 | C17 | 118.5° | 120.0° |
| O20 | C18 | O19 | 123.0° | 120.0° |
| C17 | C18 | O19 | 118.5° | 120.0° |
| C18 | C17 | C21 | 109.5° | 109.5° |
| C18 | C17 | H7 | 109.7° | 109.5° |
| C18 | O19 | H8 | 109.5° | 117.0° |
| C17 | C21 | C22 | 111.0° | 109.4° |
| C17 | C21 | H5 | 109.1° | 109.5° |
| C17 | C21 | H6 | 109.1° | 109.5° |
| C21 | C17 | H7 | 109.3° | 109.4° |
| C21 | C22 | C23 | 109.4° | 109.4° |
| C21 | C22 | H3 | 109.5° | 109.5° |
| C21 | C22 | H4 | 109.5° | 109.5° |
| C22 | C21 | H5 | 109.1° | 109.5° |
| C22 | C21 | H6 | 109.1° | 109.5° |
| C22 | C23 | O24 | 120.5° | 120.0° |
| C22 | C23 | N25 | 116.5° | 120.0° |
| C23 | C22 | H3 | 109.5° | 109.5° |
| C23 | C22 | H4 | 109.5° | 109.5° |
| O24 | C23 | N25 | 123.0° | 120.0° |
| C23 | N25 | H1 | 120.0° | 120.0° |
| C23 | N25 | H2 | 120.0° | 120.0° |
| H1 | N25 | H2 | 120.0° | 120.0° |
| H3 | C22 | H4 | 109.5° | 109.5° |
| H5 | C21 | H6 | 109.5° | 109.5° |
| H9 | C16 | H10 | 109.5° | 109.5° |
| H12 | C11 | H13 | 109.5° | 109.5° |
| H14 | C10 | H15 | 109.5° | 109.4° |
| H17 | C12 | H18 | 109.5° | 109.5° |
| H17 | C12 | H19 | 109.4° | 109.5° |
| H18 | C12 | H19 | 109.5° | 109.4° |
| H20 | C8 | H21 | 109.5° | 109.5° |
| H22 | C7 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C27 | C28 | C29 | H27 | 180.0° | 179.4° |
| C28 | C27 | C26 | H28 | 180.0° | 179.4° |
| C27 | C28 | C29 | C30 | 0.0° | 0.3° |
| C28 | C27 | C26 | C7 | 180.0° | 179.7° |
| C28 | C27 | C26 | C31 | 0.0° | 0.6° |
| C27 | C28 | C29 | H26 | 180.0° | 179.8° |
| C29 | C28 | C27 | C26 | 0.0° | 0.6° |
| C28 | C29 | C30 | H26 | 180.0° | 179.9° |
| C28 | C29 | C30 | C31 | 0.0° | 0.1° |
| C28 | C29 | C30 | H25 | 180.0° | 179.9° |
| C29 | C28 | C27 | H28 | 180.0° | 180.0° |
| C27 | C26 | C7 | C31 | 180.0° | 179.7° |
| C27 | C26 | C7 | C8 | 76.3° | 90.3° |
| C27 | C26 | C31 | C30 | 0.0° | 0.4° |
| C27 | C26 | C7 | H22 | 163.7° | 149.7° |
| C27 | C26 | C7 | H23 | 43.7° | 29.7° |
| C27 | C26 | C31 | H24 | 180.0° | 179.8° |
| C26 | C27 | C28 | H27 | 180.0° | 180.0° |
| C29 | C30 | C31 | C26 | 0.0° | 0.1° |
| C29 | C30 | C31 | H25 | 180.0° | 180.0° |
| C29 | C30 | C31 | H24 | 180.0° | 180.0° |
| C30 | C29 | C28 | H27 | 180.0° | 179.7° |
| C26 | C7 | C8 | H22 | 120.0° | 120.0° |
| C26 | C7 | C8 | H23 | 120.0° | 120.0° |
| C26 | C7 | C8 | C9 | 62.4° | 180.0° |
| C7 | C26 | C31 | C30 | 180.0° | 179.9° |
| C26 | C7 | C8 | H20 | 177.3° | 60.0° |
| C26 | C7 | C8 | H21 | 57.8° | 60.0° |
| C26 | C7 | H22 | H23 | 120.0° | 120.0° |
| C7 | C26 | C31 | H24 | 0.0° | 0.1° |
| C7 | C26 | C27 | H28 | 0.0° | 0.3° |
| C31 | C26 | C7 | C8 | 103.7° | 90.0° |
| C26 | C31 | C30 | H24 | 180.0° | 179.9° |
| C31 | C26 | C7 | H22 | 16.3° | 30.0° |
| C31 | C26 | C7 | H23 | 136.3° | 149.9° |
| C26 | C31 | C30 | H25 | 180.0° | 179.9° |
| C31 | C26 | C27 | H28 | 180.0° | 180.0° |
| C7 | C8 | C9 | H20 | 120.2° | 120.0° |
| C7 | C8 | C9 | H21 | 120.2° | 120.0° |
| C7 | C8 | C9 | C12 | 169.7° | 65.0° |
| C7 | C8 | C9 | C10 | 67.3° | 175.0° |
| C7 | C8 | C9 | H16 | 50.8° | 55.0° |
| C7 | C8 | H20 | H21 | 119.3° | 119.9° |
| C8 | C7 | H22 | H23 | 120.0° | 120.0° |
| C8 | C9 | C12 | C10 | 122.0° | 120.1° |
| C8 | C9 | C12 | H16 | 119.0° | 119.9° |
| C8 | C9 | C10 | H16 | 118.1° | 120.0° |
| C8 | C9 | C10 | C11 | 83.7° | 175.0° |
| C8 | C9 | C10 | H14 | 156.1° | 65.0° |
| C8 | C9 | C10 | H15 | 36.5° | 54.9° |
| C8 | C9 | C12 | H17 | 180.0° | 60.0° |
| C8 | C9 | C12 | H18 | 60.0° | 180.0° |
| C8 | C9 | C12 | H19 | 60.0° | 60.1° |
| C9 | C8 | H20 | H21 | 119.3° | 120.0° |
| C9 | C8 | C7 | H22 | 57.6° | 60.0° |
| C9 | C8 | C7 | H23 | 177.6° | 60.0° |
| C31 | C30 | C29 | H26 | 180.0° | 180.0° |
| C12 | C9 | C10 | H16 | 119.0° | 120.0° |
| C12 | C9 | C10 | C11 | 39.2° | 65.0° |
| C12 | C9 | C10 | H14 | 81.0° | 55.0° |
| C12 | C9 | C10 | H15 | 159.4° | 175.0° |
| C9 | C12 | H17 | H18 | 120.0° | 120.0° |
| C9 | C12 | H17 | H19 | 120.0° | 120.0° |
| C9 | C12 | H18 | H19 | 120.0° | 119.9° |
| C12 | C9 | C8 | H20 | 70.0° | 55.0° |
| C12 | C9 | C8 | H21 | 49.5° | 175.0° |
| C9 | C10 | C11 | H14 | 120.2° | 120.0° |
| C9 | C10 | C11 | H15 | 120.2° | 120.0° |
| C9 | C10 | C11 | P13 | 174.7° | 180.0° |
| C9 | C10 | C11 | H12 | 54.7° | 60.0° |
| C9 | C10 | C11 | H13 | 65.4° | 60.0° |
| C9 | C10 | H14 | H15 | 119.3° | 120.0° |
| C10 | C9 | C12 | H17 | 58.0° | 180.0° |
| C10 | C9 | C12 | H18 | 62.0° | 59.9° |
| C10 | C9 | C12 | H19 | 178.0° | 60.0° |
| C10 | C9 | C8 | H20 | 52.9° | 65.0° |
| C10 | C9 | C8 | H21 | 172.4° | 55.0° |
| C10 | C11 | P13 | H12 | 120.0° | 120.0° |
| C10 | C11 | P13 | H13 | 120.0° | 120.0° |
| C10 | C11 | P13 | O15 | 158.6° | 55.0° |
| C10 | C11 | P13 | O14 | 30.4° | 65.0° |
| C10 | C11 | P13 | C16 | 85.5° | 175.0° |
| C10 | C11 | H12 | H13 | 120.0° | 120.0° |
| C11 | C10 | H14 | H15 | 119.3° | 120.0° |
| C11 | C10 | C9 | H16 | 158.2° | 55.0° |
| C11 | P13 | O15 | O14 | 121.9° | 120.0° |
| C11 | P13 | O15 | C16 | 116.1° | 120.0° |
| C11 | P13 | O14 | C16 | 116.1° | 120.0° |
| C11 | P13 | C16 | C17 | 147.9° | 175.0° |
| C11 | P13 | C16 | H9 | 92.1° | 65.0° |
| C11 | P13 | C16 | H10 | 27.8° | 55.0° |
| C11 | P13 | O14 | H11 | 121.9° | 60.0° |
| P13 | C11 | H12 | H13 | 120.0° | 120.0° |
| P13 | C11 | C10 | H14 | 65.1° | 60.0° |
| P13 | C11 | C10 | H15 | 54.5° | 60.0° |
| O15 | P13 | O14 | C16 | 122.0° | 120.0° |
| O15 | P13 | C16 | C17 | 96.2° | 55.0° |
| O15 | P13 | C16 | H9 | 23.7° | 175.0° |
| O15 | P13 | C16 | H10 | 143.7° | 65.0° |
| O15 | P13 | O14 | H11 | 0.0° | 179.9° |
| O15 | P13 | C11 | H12 | 38.6° | 175.0° |
| O15 | P13 | C11 | H13 | 81.5° | 65.0° |
| O14 | P13 | C16 | C17 | 31.9° | 65.0° |
| O14 | P13 | C16 | H9 | 151.9° | 55.0° |
| O14 | P13 | C16 | H10 | 88.1° | 175.0° |
| O14 | P13 | C11 | H12 | 89.6° | 55.0° |
| O14 | P13 | C11 | H13 | 150.4° | 175.0° |
| P13 | C16 | C17 | H9 | 120.0° | 120.0° |
| P13 | C16 | C17 | H10 | 120.0° | 120.0° |
| P13 | C16 | C17 | C18 | 93.7° | 75.0° |
| P13 | C16 | C17 | C21 | 146.3° | 165.0° |
| P13 | C16 | C17 | H7 | 26.5° | 45.0° |
| P13 | C16 | H9 | H10 | 120.0° | 120.0° |
| C16 | P13 | O14 | H11 | 122.0° | 60.0° |
| C16 | P13 | C11 | H12 | 154.5° | 65.0° |
| C16 | P13 | C11 | H13 | 34.5° | 55.0° |
| C16 | C17 | C18 | O20 | 3.6° | 120.0° |
| C16 | C17 | C18 | C21 | 120.0° | 120.0° |
| C16 | C17 | C18 | H7 | 120.0° | 120.0° |
| C16 | C17 | C18 | O19 | 176.4° | 60.0° |
| C16 | C17 | C21 | H7 | 119.8° | 120.0° |
| C16 | C17 | C21 | C22 | 49.2° | 175.0° |
| C16 | C17 | C21 | H5 | 169.4° | 65.0° |
| C16 | C17 | C21 | H6 | 71.1° | 55.0° |
| C17 | C16 | H9 | H10 | 120.0° | 119.9° |
| O20 | C18 | C17 | O19 | 180.0° | 180.0° |
| O20 | C18 | C17 | C21 | 116.4° | 0.0° |
| O20 | C18 | C17 | H7 | 123.6° | 120.0° |
| O20 | C18 | O19 | H8 | 0.0° | 0.0° |
| C18 | C17 | C21 | H7 | 120.2° | 120.0° |
| C18 | C17 | C21 | C22 | 70.8° | 65.0° |
| C18 | C17 | C21 | H5 | 49.4° | 55.0° |
| C18 | C17 | C21 | H6 | 168.9° | 175.0° |
| C17 | C18 | O19 | H8 | 180.0° | 180.0° |
| C18 | C17 | C16 | H9 | 146.3° | 45.0° |
| C18 | C17 | C16 | H10 | 26.3° | 165.0° |
| O19 | C18 | C17 | C21 | 63.6° | 180.0° |
| O19 | C18 | C17 | H7 | 56.4° | 60.1° |
| C17 | C21 | C22 | H5 | 120.2° | 120.0° |
| C17 | C21 | C22 | H6 | 120.2° | 120.0° |
| C17 | C21 | C22 | C23 | 159.9° | 180.0° |
| C17 | C21 | C22 | H3 | 80.1° | 60.0° |
| C17 | C21 | C22 | H4 | 39.9° | 60.0° |
| C17 | C21 | H5 | H6 | 119.3° | 120.0° |
| C21 | C17 | C16 | H9 | 26.3° | 75.0° |
| C21 | C17 | C16 | H10 | 93.7° | 45.0° |
| C21 | C22 | C23 | H3 | 120.0° | 120.0° |
| C21 | C22 | C23 | H4 | 120.0° | 120.0° |
| C21 | C22 | C23 | O24 | 104.0° | 0.1° |
| C21 | C22 | C23 | N25 | 76.1° | 179.7° |
| C21 | C22 | H3 | H4 | 120.0° | 120.0° |
| C22 | C21 | H5 | H6 | 119.4° | 120.1° |
| C22 | C21 | C17 | H7 | 169.0° | 55.0° |
| C22 | C23 | O24 | N25 | 179.9° | 179.7° |
| C22 | C23 | N25 | H1 | 179.9° | 179.7° |
| C22 | C23 | N25 | H2 | 0.1° | 0.3° |
| C23 | C22 | H3 | H4 | 120.0° | 120.0° |
| C23 | C22 | C21 | H5 | 39.6° | 60.0° |
| C23 | C22 | C21 | H6 | 79.9° | 60.0° |
| O24 | C23 | N25 | H1 | 0.0° | 0.0° |
| O24 | C23 | N25 | H2 | 180.0° | 179.9° |
| O24 | C23 | C22 | H3 | 136.0° | 120.0° |
| O24 | C23 | C22 | H4 | 16.0° | 119.9° |
| C23 | N25 | H1 | H2 | 180.0° | 180.0° |
| N25 | C23 | C22 | H3 | 43.9° | 60.3° |
| N25 | C23 | C22 | H4 | 163.9° | 59.7° |
| H3 | C22 | C21 | H5 | 159.7° | 180.0° |
| H3 | C22 | C21 | H6 | 40.1° | 60.0° |
| H4 | C22 | C21 | H5 | 80.3° | 60.0° |
| H4 | C22 | C21 | H6 | 160.1° | 180.0° |
| H5 | C21 | C17 | H7 | 70.8° | 175.0° |
| H6 | C21 | C17 | H7 | 48.7° | 65.0° |
| H7 | C17 | C16 | H9 | 93.5° | 165.0° |
| H7 | C17 | C16 | H10 | 146.5° | 75.0° |
| H12 | C11 | C10 | H14 | 174.9° | 180.0° |
| H12 | C11 | C10 | H15 | 65.5° | 60.0° |
| H13 | C11 | C10 | H14 | 54.9° | 60.0° |
| H13 | C11 | C10 | H15 | 174.4° | 180.0° |
| H14 | C10 | C9 | H16 | 38.0° | 175.0° |
| H15 | C10 | C9 | H16 | 81.6° | 65.1° |
| H16 | C9 | C12 | H17 | 61.0° | 60.0° |
| H16 | C9 | C12 | H18 | 179.0° | 60.1° |
| H16 | C9 | C12 | H19 | 59.0° | 180.0° |
| H16 | C9 | C8 | H20 | 171.0° | 175.0° |
| H16 | C9 | C8 | H21 | 69.4° | 65.0° |
| H17 | C12 | H18 | H19 | 120.0° | 120.0° |
| H20 | C8 | C7 | H22 | 62.7° | 180.0° |
| H20 | C8 | C7 | H23 | 57.3° | 60.0° |
| H21 | C8 | C7 | H22 | 177.8° | 60.0° |
| H21 | C8 | C7 | H23 | 62.2° | 180.0° |
| H24 | C31 | C30 | H25 | 0.0° | 0.0° |
| H25 | C30 | C29 | H26 | 0.0° | 0.0° |
| H26 | C29 | C28 | H27 | 0.0° | 0.4° |
| H27 | C28 | C27 | H28 | 0.0° | 0.6° |
