LO4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C13 | sing | 1.51Å | 1.52Å | |
| C16 | C17 | sing | 1.51Å | 1.54Å | |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.37Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C15 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| O19 | C18 | doub | 1.22Å | 1.38Å | |
| C08 | O09 | sing | 1.43Å | 1.39Å | |
| C08 | C02 | sing | 1.53Å | 1.54Å | |
| C11 | C10 | sing | 1.39Å | 1.37Å | Aromatic |
| C10 | O09 | sing | 1.36Å | 1.39Å | |
| C07 | C06 | sing | 1.53Å | 1.52Å | |
| C07 | C02 | sing | 1.53Å | 1.52Å | |
| C17 | C18 | sing | 1.39Å | 1.41Å | |
| C17 | S23 | doub | 1.56Å | 1.69Å | |
| C18 | N20 | sing | 1.33Å | 1.34Å | |
| C06 | C05 | sing | 1.53Å | 1.51Å | |
| C02 | C03 | sing | 1.53Å | 1.51Å | |
| C02 | C01 | sing | 1.53Å | 1.50Å | |
| S23 | C21 | sing | 1.77Å | 1.68Å | |
| C05 | C04 | sing | 1.53Å | 1.50Å | |
| C03 | C04 | sing | 1.53Å | 1.50Å | |
| N20 | C21 | sing | 1.35Å | 1.32Å | |
| C21 | O22 | doub | 1.21Å | 1.40Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| C05 | H9 | sing | 1.09Å | 1.10Å | |
| C05 | H10 | sing | 1.09Å | 1.10Å | |
| C06 | H11 | sing | 1.09Å | 1.10Å | |
| C06 | H12 | sing | 1.09Å | 1.10Å | |
| C07 | H13 | sing | 1.09Å | 1.10Å | |
| C07 | H14 | sing | 1.09Å | 1.10Å | |
| C08 | H15 | sing | 1.09Å | 1.10Å | |
| C08 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.08Å | 1.08Å | |
| C12 | H18 | sing | 1.08Å | 1.08Å | |
| C14 | H19 | sing | 1.08Å | 1.08Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| N20 | H22 | sing | 0.97Å | 1.00Å | |
| S23 | H23 | sing | 1.35Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C16 | C17 | 112.5° | 109.5° |
| C16 | C13 | C14 | 121.4° | 120.0° |
| C16 | C13 | C12 | 118.9° | 119.9° |
| C13 | C16 | H20 | 108.7° | 109.5° |
| C13 | C16 | H21 | 108.7° | 109.5° |
| C16 | C17 | C18 | 128.1° | 126.4° |
| C16 | C17 | S23 | 128.8° | 126.5° |
| C17 | C16 | H20 | 108.7° | 109.5° |
| C17 | C16 | H21 | 108.7° | 109.5° |
| C14 | C13 | C12 | 119.7° | 120.1° |
| C13 | C14 | C15 | 120.7° | 120.1° |
| C13 | C14 | H19 | 119.7° | 119.9° |
| C13 | C12 | C11 | 119.9° | 120.0° |
| C13 | C12 | H18 | 120.0° | 120.0° |
| C14 | C15 | C10 | 118.8° | 119.9° |
| C14 | C15 | H1 | 120.6° | 120.0° |
| C15 | C14 | H19 | 119.6° | 120.0° |
| C12 | C11 | C10 | 120.5° | 119.9° |
| C12 | C11 | H17 | 119.8° | 120.1° |
| C11 | C12 | H18 | 120.1° | 120.0° |
| C15 | C10 | C11 | 120.4° | 119.9° |
| C15 | C10 | O09 | 119.3° | 120.0° |
| C10 | C15 | H1 | 120.6° | 120.0° |
| O19 | C18 | C17 | 125.2° | 121.4° |
| O19 | C18 | N20 | 118.5° | 121.5° |
| O09 | C08 | C02 | 116.0° | 109.5° |
| C08 | O09 | C10 | 117.2° | 117.0° |
| O09 | C08 | H15 | 107.8° | 109.5° |
| O09 | C08 | H16 | 107.8° | 109.5° |
| C08 | C02 | C07 | 109.6° | 109.5° |
| C08 | C02 | C03 | 110.2° | 109.4° |
| C08 | C02 | C01 | 108.9° | 109.5° |
| C02 | C08 | H15 | 107.8° | 109.5° |
| C02 | C08 | H16 | 107.8° | 109.5° |
| C11 | C10 | O09 | 120.3° | 120.0° |
| C10 | C11 | H17 | 119.8° | 120.0° |
| C06 | C07 | C02 | 116.5° | 109.5° |
| C07 | C06 | C05 | 110.8° | 109.4° |
| C07 | C06 | H11 | 109.1° | 109.5° |
| C07 | C06 | H12 | 109.1° | 109.5° |
| C06 | C07 | H13 | 107.7° | 109.5° |
| C06 | C07 | H14 | 107.7° | 109.4° |
| C07 | C02 | C03 | 110.8° | 109.5° |
| C07 | C02 | C01 | 109.1° | 109.5° |
| C02 | C07 | H13 | 107.7° | 109.5° |
| C02 | C07 | H14 | 107.7° | 109.5° |
| C18 | C17 | S23 | 103.1° | 107.1° |
| C17 | C18 | N20 | 116.3° | 117.1° |
| C17 | S23 | C21 | 97.7° | 97.5° |
| C17 | S23 | H23 | 112.3° | 103.0° |
| C18 | N20 | C21 | 115.7° | 114.2° |
| C18 | N20 | H22 | 122.1° | 122.9° |
| C06 | C05 | C04 | 110.1° | 109.5° |
| C06 | C05 | H9 | 109.3° | 109.5° |
| C06 | C05 | H10 | 109.3° | 109.5° |
| C05 | C06 | H11 | 109.2° | 109.5° |
| C05 | C06 | H12 | 109.2° | 109.5° |
| C03 | C02 | C01 | 108.2° | 109.5° |
| C02 | C03 | C04 | 109.1° | 109.4° |
| C02 | C03 | H5 | 109.5° | 109.5° |
| C02 | C03 | H6 | 109.6° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C02 | C01 | H4 | 109.5° | 109.5° |
| S23 | C21 | N20 | 107.1° | 104.1° |
| S23 | C21 | O22 | 128.6° | 127.9° |
| C21 | S23 | H23 | 112.3° | 103.0° |
| C05 | C04 | C03 | 108.7° | 109.5° |
| C05 | C04 | H7 | 109.7° | 109.5° |
| C05 | C04 | H8 | 109.6° | 109.5° |
| C04 | C05 | H9 | 109.4° | 109.4° |
| C04 | C05 | H10 | 109.3° | 109.5° |
| C04 | C03 | H5 | 109.6° | 109.5° |
| C04 | C03 | H6 | 109.6° | 109.5° |
| C03 | C04 | H7 | 109.7° | 109.5° |
| C03 | C04 | H8 | 109.7° | 109.4° |
| N20 | C21 | O22 | 124.2° | 128.0° |
| C21 | N20 | H22 | 122.1° | 123.0° |
| H2 | C01 | H3 | 109.5° | 109.4° |
| H2 | C01 | H4 | 109.5° | 109.5° |
| H3 | C01 | H4 | 109.5° | 109.5° |
| H5 | C03 | H6 | 109.5° | 109.5° |
| H7 | C04 | H8 | 109.5° | 109.5° |
| H9 | C05 | H10 | 109.5° | 109.5° |
| H11 | C06 | H12 | 109.5° | 109.5° |
| H13 | C07 | H14 | 109.5° | 109.5° |
| H15 | C08 | H16 | 109.5° | 109.5° |
| H20 | C16 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C16 | C17 | H20 | 120.4° | 120.0° |
| C13 | C16 | C17 | H21 | 120.4° | 120.0° |
| C16 | C13 | C14 | C12 | 179.9° | 179.8° |
| C16 | C13 | C14 | C15 | 179.5° | 180.0° |
| C16 | C13 | C12 | C11 | 178.9° | 180.0° |
| C13 | C16 | C17 | C18 | 168.1° | 180.0° |
| C13 | C16 | C17 | S23 | 11.8° | 0.3° |
| C16 | C13 | C12 | H18 | 1.1° | 0.3° |
| C16 | C13 | C14 | H19 | 0.5° | 0.3° |
| C13 | C16 | H20 | H21 | 118.6° | 120.0° |
| C17 | C16 | C13 | C14 | 54.3° | 90.0° |
| C17 | C16 | C13 | C12 | 125.8° | 89.7° |
| C16 | C17 | C18 | O19 | 0.1° | 0.3° |
| C16 | C17 | C18 | S23 | 179.9° | 179.7° |
| C16 | C17 | C18 | N20 | 179.5° | 179.7° |
| C16 | C17 | S23 | C21 | 179.8° | 179.7° |
| C17 | C16 | H20 | H21 | 118.6° | 120.0° |
| C16 | C17 | S23 | H23 | 62.2° | 74.4° |
| C13 | C14 | C15 | H19 | 180.0° | 179.7° |
| C14 | C13 | C12 | C11 | 1.2° | 0.3° |
| C13 | C14 | C15 | C10 | 0.3° | 0.0° |
| C13 | C14 | C15 | H1 | 179.7° | 180.0° |
| C14 | C13 | C12 | H18 | 178.8° | 180.0° |
| C14 | C13 | C16 | H20 | 174.7° | 150.0° |
| C14 | C13 | C16 | H21 | 66.2° | 30.0° |
| C12 | C13 | C14 | C15 | 0.6° | 0.3° |
| C13 | C12 | C11 | H18 | 180.0° | 179.7° |
| C13 | C12 | C11 | C10 | 0.8° | 0.0° |
| C13 | C12 | C11 | H17 | 179.2° | 179.9° |
| C12 | C13 | C14 | H19 | 179.4° | 180.0° |
| C12 | C13 | C16 | H20 | 5.4° | 30.2° |
| C12 | C13 | C16 | H21 | 113.7° | 150.2° |
| C14 | C15 | C10 | H1 | 180.0° | 180.0° |
| C14 | C15 | C10 | C11 | 0.6° | 0.2° |
| C14 | C15 | C10 | O09 | 179.1° | 180.0° |
| C12 | C11 | C10 | C15 | 0.1° | 0.3° |
| C12 | C11 | C10 | H17 | 180.0° | 179.9° |
| C12 | C11 | C10 | O09 | 179.7° | 180.0° |
| C15 | C10 | O09 | C08 | 151.6° | 180.0° |
| C15 | C10 | C11 | O09 | 179.8° | 179.7° |
| C15 | C10 | C11 | H17 | 179.9° | 179.7° |
| C10 | C15 | C14 | H19 | 179.7° | 179.7° |
| O19 | C18 | C17 | N20 | 179.4° | 180.0° |
| O19 | C18 | C17 | S23 | 179.8° | 180.0° |
| O19 | C18 | N20 | C21 | 180.0° | 180.0° |
| O19 | C18 | N20 | H22 | 0.0° | 0.1° |
| O09 | C08 | C02 | H15 | 120.9° | 120.0° |
| O09 | C08 | C02 | H16 | 121.0° | 120.0° |
| C08 | O09 | C10 | C11 | 28.7° | 0.3° |
| O09 | C08 | C02 | C07 | 124.0° | 60.0° |
| O09 | C08 | C02 | C03 | 113.8° | 180.0° |
| O09 | C08 | C02 | C01 | 4.6° | 60.0° |
| O09 | C08 | H15 | H16 | 117.1° | 120.0° |
| C02 | C08 | O09 | C10 | 82.8° | 180.0° |
| C08 | C02 | C07 | C06 | 166.7° | NaN° |
| C08 | C02 | C07 | C03 | 121.8° | 120.0° |
| C08 | C02 | C07 | C01 | 119.2° | 120.0° |
| C08 | C02 | C03 | C01 | 118.9° | 120.0° |
| C08 | C02 | C03 | C04 | 176.0° | 180.0° |
| C08 | C02 | C01 | H2 | 180.0° | 180.0° |
| C08 | C02 | C01 | H3 | 60.0° | 60.0° |
| C08 | C02 | C01 | H4 | 60.0° | 60.0° |
| C08 | C02 | C03 | H5 | 64.0° | 60.0° |
| C08 | C02 | C03 | H6 | 56.1° | 60.0° |
| C08 | C02 | C07 | H13 | 72.2° | 60.0° |
| C08 | C02 | C07 | H14 | 45.7° | 60.1° |
| C02 | C08 | H15 | H16 | 117.0° | 120.0° |
| C11 | C10 | C15 | H1 | 179.4° | 179.7° |
| C10 | C11 | C12 | H18 | 179.2° | 179.7° |
| O09 | C10 | C15 | H1 | 0.8° | 0.0° |
| C10 | O09 | C08 | H15 | 156.3° | 60.0° |
| C10 | O09 | C08 | H16 | 38.1° | 60.0° |
| O09 | C10 | C11 | H17 | 0.3° | 0.0° |
| C06 | C07 | C02 | H13 | 121.0° | 120.0° |
| C06 | C07 | C02 | H14 | 121.0° | 119.9° |
| C07 | C06 | C05 | H11 | 120.2° | 120.0° |
| C07 | C06 | C05 | H12 | 120.2° | 120.0° |
| C06 | C07 | C02 | C03 | 44.9° | 60.0° |
| C06 | C07 | C02 | C01 | 74.1° | 60.0° |
| C07 | C06 | C05 | C04 | 53.2° | 60.0° |
| C07 | C06 | C05 | H9 | 66.9° | 180.0° |
| C07 | C06 | C05 | H10 | 173.3° | 60.0° |
| C07 | C06 | H11 | H12 | 119.4° | 120.0° |
| C06 | C07 | H13 | H14 | 116.8° | 120.0° |
| C02 | C07 | C06 | C05 | 44.0° | 60.0° |
| C07 | C02 | C03 | C01 | 119.6° | 120.0° |
| C07 | C02 | C03 | C04 | 54.5° | 60.0° |
| C07 | C02 | C01 | H2 | 60.4° | 60.0° |
| C07 | C02 | C01 | H3 | 59.7° | 60.0° |
| C07 | C02 | C01 | H4 | 179.7° | 180.0° |
| C07 | C02 | C03 | H5 | 174.5° | 180.0° |
| C07 | C02 | C03 | H6 | 65.4° | 60.0° |
| C02 | C07 | C06 | H11 | 164.2° | 60.0° |
| C02 | C07 | C06 | H12 | 76.2° | 180.0° |
| C02 | C07 | H13 | H14 | 116.8° | 120.0° |
| C07 | C02 | C08 | H15 | 115.1° | 60.0° |
| C07 | C02 | C08 | H16 | 3.0° | 180.0° |
| C18 | C17 | S23 | C21 | 0.1° | 0.0° |
| C17 | C18 | N20 | C21 | 0.6° | 0.0° |
| C18 | C17 | C16 | H20 | 47.7° | 60.1° |
| C18 | C17 | C16 | H21 | 71.5° | 60.0° |
| C17 | C18 | N20 | H22 | 179.4° | 179.9° |
| C18 | C17 | S23 | H23 | 117.9° | 105.3° |
| S23 | C17 | C18 | N20 | 0.4° | 0.0° |
| C17 | S23 | C21 | H23 | 118.0° | 105.3° |
| C17 | S23 | C21 | N20 | 0.2° | 0.0° |
| C17 | S23 | C21 | O22 | 179.5° | 180.0° |
| S23 | C17 | C16 | H20 | 132.2° | 120.3° |
| S23 | C17 | C16 | H21 | 108.7° | 119.7° |
| C18 | N20 | C21 | S23 | 0.4° | 0.0° |
| C18 | N20 | C21 | H22 | 180.0° | 179.9° |
| C18 | N20 | C21 | O22 | 179.2° | 180.0° |
| C06 | C05 | C04 | H9 | 120.1° | 120.0° |
| C06 | C05 | C04 | H10 | 120.1° | 120.0° |
| C06 | C05 | C04 | C03 | 65.9° | 60.0° |
| C06 | C05 | C04 | H7 | 174.2° | 60.0° |
| C06 | C05 | C04 | H8 | 54.0° | 180.0° |
| C06 | C05 | H9 | H10 | 119.7° | 120.0° |
| C05 | C06 | H11 | H12 | 119.4° | 120.0° |
| C05 | C06 | C07 | H13 | 165.0° | 60.0° |
| C05 | C06 | C07 | H14 | 77.0° | 180.0° |
| C02 | C03 | C04 | C05 | 66.2° | 60.0° |
| C02 | C03 | C04 | H5 | 119.9° | 120.0° |
| C02 | C03 | C04 | H6 | 119.9° | 120.0° |
| C03 | C02 | C01 | H2 | 60.3° | 60.0° |
| C03 | C02 | C01 | H3 | 179.7° | 180.0° |
| C03 | C02 | C01 | H4 | 59.7° | 60.0° |
| C02 | C03 | H5 | H6 | 120.2° | 120.0° |
| C02 | C03 | C04 | H7 | 173.9° | 60.0° |
| C02 | C03 | C04 | H8 | 53.6° | 180.0° |
| C03 | C02 | C07 | H13 | 165.9° | 60.0° |
| C03 | C02 | C07 | H14 | 76.1° | 180.0° |
| C03 | C02 | C08 | H15 | 7.1° | 60.0° |
| C03 | C02 | C08 | H16 | 125.2° | 60.0° |
| C01 | C02 | C03 | C04 | 65.0° | 60.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H4 | 120.0° | 120.0° |
| C02 | C01 | H3 | H4 | 120.0° | 120.0° |
| C01 | C02 | C03 | H5 | 54.9° | 60.0° |
| C01 | C02 | C03 | H6 | 175.0° | 180.0° |
| C01 | C02 | C07 | H13 | 47.0° | 180.0° |
| C01 | C02 | C07 | H14 | 164.9° | 60.0° |
| C01 | C02 | C08 | H15 | 125.6° | 180.0° |
| C01 | C02 | C08 | H16 | 116.3° | 60.0° |
| S23 | C21 | N20 | O22 | 179.7° | 180.0° |
| S23 | C21 | N20 | H22 | 179.6° | 179.9° |
| C05 | C04 | C03 | H7 | 119.9° | 120.0° |
| C05 | C04 | C03 | H8 | 119.9° | 119.9° |
| C05 | C04 | C03 | H5 | 173.9° | 180.0° |
| C05 | C04 | C03 | H6 | 53.7° | 60.0° |
| C05 | C04 | H7 | H8 | 120.3° | 120.0° |
| C04 | C05 | H9 | H10 | 119.8° | 120.0° |
| C04 | C05 | C06 | H11 | 173.4° | 59.9° |
| C04 | C05 | C06 | H12 | 66.9° | 180.0° |
| C04 | C03 | H5 | H6 | 120.2° | 120.0° |
| C03 | C04 | H7 | H8 | 120.4° | 120.0° |
| C03 | C04 | C05 | H9 | 54.2° | 180.0° |
| C03 | C04 | C05 | H10 | 174.0° | 60.0° |
| N20 | C21 | S23 | H23 | 118.2° | 105.3° |
| O22 | C21 | N20 | H22 | 0.8° | 0.1° |
| O22 | C21 | S23 | H23 | 61.4° | 74.7° |
| H1 | C15 | C14 | H19 | 0.3° | 0.3° |
| H2 | C01 | H3 | H4 | 120.0° | 120.0° |
| H5 | C03 | C04 | H7 | 54.0° | 60.0° |
| H5 | C03 | C04 | H8 | 66.3° | 60.0° |
| H6 | C03 | C04 | H7 | 66.2° | NaN° |
| H6 | C03 | C04 | H8 | 173.6° | 60.0° |
| H7 | C04 | C05 | H9 | 65.7° | 60.0° |
| H7 | C04 | C05 | H10 | 54.1° | NaN° |
| H8 | C04 | C05 | H9 | 174.1° | 60.0° |
| H8 | C04 | C05 | H10 | 66.1° | 60.0° |
| H9 | C05 | C06 | H11 | 53.3° | 60.0° |
| H9 | C05 | C06 | H12 | 173.0° | 60.1° |
| H10 | C05 | C06 | H11 | 66.5° | 180.0° |
| H10 | C05 | C06 | H12 | 53.2° | 60.0° |
| H11 | C06 | C07 | H13 | 74.8° | 180.0° |
| H11 | C06 | C07 | H14 | 43.2° | 60.0° |
| H12 | C06 | C07 | H13 | 44.8° | 60.0° |
| H12 | C06 | C07 | H14 | 162.8° | 60.1° |
| H17 | C11 | C12 | H18 | 0.8° | 0.3° |
