L5J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O20 | C18 | doub | 1.21Å | 1.26Å | |
| O19 | C18 | sing | 1.34Å | 1.26Å | |
| C18 | C17 | sing | 1.51Å | 1.52Å | |
| C17 | C02 | sing | 1.51Å | 1.52Å | |
| C02 | C01 | doub | 1.38Å | 1.52Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.52Å | Aromatic |
| C01 | C06 | sing | 1.38Å | 1.53Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.52Å | Aromatic |
| C06 | C05 | doub | 1.38Å | 1.53Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.52Å | Aromatic |
| C05 | C07 | sing | 1.51Å | 1.52Å | |
| O15 | C09 | doub | 1.21Å | 1.26Å | |
| C07 | C10 | sing | 1.53Å | 1.57Å | |
| C09 | O16 | sing | 1.34Å | 1.26Å | |
| C09 | C08 | sing | 1.51Å | 1.53Å | |
| C12 | C10 | sing | 1.54Å | 1.37Å | |
| C12 | C13 | sing | 1.55Å | 1.66Å | |
| C10 | C11 | sing | 1.54Å | 1.60Å | |
| C11 | C08 | sing | 1.53Å | 1.43Å | |
| C11 | C14 | sing | 1.54Å | 1.60Å | |
| C14 | C13 | sing | 1.55Å | 1.38Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.08Å | 1.08Å | |
| C03 | H10 | sing | 1.08Å | 1.08Å | |
| C04 | H11 | sing | 1.08Å | 1.08Å | |
| C06 | H12 | sing | 1.08Å | 1.08Å | |
| 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 | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| O16 | H19 | sing | 0.97Å | 0.95Å | |
| O19 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O20 | C18 | O19 | 120.8° | 120.0° |
| O20 | C18 | C17 | 119.3° | 120.0° |
| O19 | C18 | C17 | 120.0° | 120.0° |
| C18 | O19 | H20 | 109.5° | 117.0° |
| C18 | C17 | C02 | 111.2° | 109.4° |
| C18 | C17 | H17 | 109.1° | 109.5° |
| C18 | C17 | H18 | 109.1° | 109.4° |
| C17 | C02 | C01 | 120.5° | 120.0° |
| C17 | C02 | C03 | 119.5° | 120.0° |
| C02 | C17 | H17 | 109.0° | 109.5° |
| C02 | C17 | H18 | 109.0° | 109.5° |
| C01 | C02 | C03 | 120.1° | 119.9° |
| C02 | C01 | C06 | 119.9° | 120.0° |
| C02 | C01 | H9 | 120.1° | 119.9° |
| C02 | C03 | C04 | 120.1° | 120.1° |
| C02 | C03 | H10 | 120.0° | 120.0° |
| C01 | C06 | C05 | 119.8° | 120.0° |
| C06 | C01 | H9 | 120.0° | 120.0° |
| C01 | C06 | H12 | 120.1° | 120.0° |
| C03 | C04 | C05 | 120.1° | 120.0° |
| C04 | C03 | H10 | 119.9° | 120.0° |
| C03 | C04 | H11 | 119.9° | 120.0° |
| C06 | C05 | C04 | 119.9° | 120.0° |
| C06 | C05 | C07 | 123.3° | 120.0° |
| C05 | C06 | H12 | 120.1° | 120.0° |
| C04 | C05 | C07 | 116.8° | 120.0° |
| C05 | C04 | H11 | 119.9° | 120.0° |
| C05 | C07 | C10 | 121.0° | 109.5° |
| C05 | C07 | H13 | 106.5° | 109.4° |
| C05 | C07 | H14 | 106.5° | 109.4° |
| O15 | C09 | O16 | 119.6° | 120.0° |
| O15 | C09 | C08 | 120.2° | 120.0° |
| C07 | C10 | C12 | 116.2° | 110.1° |
| C07 | C10 | C11 | 109.4° | 110.0° |
| C07 | C10 | H1 | 108.3° | 110.0° |
| C10 | C07 | H13 | 106.6° | 109.5° |
| C10 | C07 | H14 | 106.5° | 109.5° |
| O16 | C09 | C08 | 120.2° | 120.0° |
| C09 | O16 | H19 | 109.5° | 117.0° |
| C09 | C08 | C11 | 111.3° | 109.5° |
| C09 | C08 | H15 | 109.0° | 109.4° |
| C09 | C08 | H16 | 109.0° | 109.5° |
| C10 | C12 | C13 | 103.4° | 104.2° |
| C12 | C10 | C11 | 103.6° | 106.6° |
| C12 | C10 | H1 | 111.0° | 110.0° |
| C10 | C12 | H5 | 111.0° | 110.5° |
| C10 | C12 | H6 | 111.0° | 110.5° |
| C12 | C13 | C14 | 107.2° | 102.7° |
| C12 | C13 | H2 | 110.0° | 110.8° |
| C12 | C13 | H3 | 110.1° | 110.7° |
| C13 | C12 | H5 | 111.0° | 110.5° |
| C13 | C12 | H6 | 111.0° | 110.5° |
| C10 | C11 | C08 | 112.0° | 110.0° |
| C10 | C11 | C14 | 103.4° | 106.6° |
| C11 | C10 | H1 | 108.0° | 110.0° |
| C10 | C11 | H4 | 109.2° | 110.0° |
| C08 | C11 | C14 | 111.1° | 110.0° |
| C08 | C11 | H4 | 111.6° | 110.1° |
| C11 | C08 | H15 | 109.0° | 109.5° |
| C11 | C08 | H16 | 109.0° | 109.5° |
| C11 | C14 | C13 | 106.4° | 104.2° |
| C14 | C11 | H4 | 109.2° | 110.1° |
| C11 | C14 | H7 | 110.2° | 110.5° |
| C11 | C14 | H8 | 110.2° | 110.5° |
| C14 | C13 | H2 | 110.1° | 110.8° |
| C14 | C13 | H3 | 110.0° | 110.9° |
| C13 | C14 | H7 | 110.2° | 110.5° |
| C13 | C14 | H8 | 110.2° | 110.5° |
| H2 | C13 | H3 | 109.5° | 110.7° |
| H5 | C12 | H6 | 109.5° | 110.6° |
| H7 | C14 | H8 | 109.5° | 110.5° |
| H13 | C07 | H14 | 109.5° | 109.5° |
| H15 | C08 | H16 | 109.5° | 109.4° |
| H17 | C17 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O20 | C18 | O19 | C17 | 179.9° | 179.9° |
| O20 | C18 | C17 | C02 | 115.9° | 0.1° |
| O20 | C18 | C17 | H17 | 123.8° | 120.0° |
| O20 | C18 | C17 | H18 | 4.3° | 120.0° |
| O20 | C18 | O19 | H20 | 0.0° | 0.0° |
| O19 | C18 | C17 | C02 | 63.9° | 180.0° |
| O19 | C18 | C17 | H17 | 56.3° | 59.9° |
| O19 | C18 | C17 | H18 | 175.8° | 60.1° |
| C18 | C17 | C02 | H17 | 120.3° | 120.1° |
| C18 | C17 | C02 | H18 | 120.3° | 119.9° |
| C18 | C17 | C02 | C01 | 59.2° | 90.0° |
| C18 | C17 | C02 | C03 | 120.4° | 90.1° |
| C18 | C17 | H17 | H18 | 119.2° | 120.0° |
| C17 | C18 | O19 | H20 | 179.9° | 179.9° |
| C17 | C02 | C01 | C03 | 179.6° | 180.0° |
| C17 | C02 | C01 | C06 | 179.8° | 179.9° |
| C17 | C02 | C03 | C04 | 179.9° | 179.9° |
| C17 | C02 | C01 | H9 | 0.2° | 0.3° |
| C17 | C02 | C03 | H10 | 0.1° | 0.0° |
| C02 | C17 | H17 | H18 | 119.2° | 120.0° |
| C02 | C01 | C06 | H9 | 180.0° | 179.7° |
| C01 | C02 | C03 | C04 | 0.5° | 0.0° |
| C02 | C01 | C06 | C05 | 0.8° | 0.0° |
| C01 | C02 | C03 | H10 | 179.5° | 179.9° |
| C02 | C01 | C06 | H12 | 179.2° | 179.7° |
| C01 | C02 | C17 | H17 | 179.5° | 150.0° |
| C01 | C02 | C17 | H18 | 61.0° | 30.0° |
| C03 | C02 | C01 | C06 | 0.3° | 0.0° |
| C02 | C03 | C04 | H10 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.4° | 0.0° |
| C03 | C02 | C01 | H9 | 179.7° | 179.7° |
| C02 | C03 | C04 | H11 | 179.6° | 180.0° |
| C03 | C02 | C17 | H17 | 0.1° | 30.0° |
| C03 | C02 | C17 | H18 | 119.4° | 150.0° |
| C01 | C06 | C05 | H12 | 180.0° | 179.7° |
| C01 | C06 | C05 | C04 | 1.7° | 0.0° |
| C01 | C06 | C05 | C07 | 179.0° | 179.9° |
| C03 | C04 | C05 | C06 | 1.5° | 0.0° |
| C03 | C04 | C05 | H11 | 180.0° | 180.0° |
| C03 | C04 | C05 | C07 | 179.0° | 179.9° |
| C06 | C05 | C04 | C07 | 177.5° | 179.9° |
| C06 | C05 | C07 | C10 | 61.8° | 90.0° |
| C05 | C06 | C01 | H9 | 179.2° | 179.7° |
| C06 | C05 | C04 | H11 | 178.5° | 180.0° |
| C06 | C05 | C07 | H13 | 59.8° | 150.0° |
| C06 | C05 | C07 | H14 | 176.6° | 30.0° |
| C04 | C05 | C07 | C10 | 120.8° | 90.0° |
| C05 | C04 | C03 | H10 | 179.6° | 179.9° |
| C04 | C05 | C06 | H12 | 178.3° | 179.7° |
| C04 | C05 | C07 | H13 | 117.6° | 30.0° |
| C04 | C05 | C07 | H14 | 0.8° | 150.0° |
| C05 | C07 | C10 | H13 | 121.6° | 120.0° |
| C05 | C07 | C10 | H14 | 121.6° | 120.0° |
| C05 | C07 | C10 | C12 | 1.3° | 67.8° |
| C05 | C07 | C10 | C11 | 115.5° | 175.0° |
| C05 | C07 | C10 | H1 | 127.0° | 53.6° |
| C07 | C05 | C04 | H11 | 1.0° | 0.1° |
| C07 | C05 | C06 | H12 | 1.0° | 0.2° |
| C05 | C07 | H13 | H14 | 114.8° | 119.9° |
| O15 | C09 | O16 | C08 | 178.7° | 179.9° |
| O15 | C09 | C08 | C11 | 45.8° | 0.1° |
| O15 | C09 | C08 | H15 | 74.5° | 120.0° |
| O15 | C09 | C08 | H16 | 166.1° | 120.0° |
| O15 | C09 | O16 | H19 | 0.0° | 0.1° |
| C07 | C10 | C12 | C11 | 120.0° | 119.3° |
| C07 | C10 | C12 | H1 | 124.3° | 121.4° |
| C07 | C10 | C12 | C13 | 159.4° | 95.7° |
| C07 | C10 | C11 | H1 | 117.7° | 121.4° |
| C07 | C10 | C11 | C08 | 81.7° | 121.4° |
| C07 | C10 | C11 | C14 | 158.5° | 119.3° |
| C07 | C10 | C11 | H4 | 42.4° | 0.0° |
| C07 | C10 | C12 | H5 | 81.6° | 145.6° |
| C07 | C10 | C12 | H6 | 40.3° | 22.9° |
| C10 | C07 | H13 | H14 | 114.8° | 120.0° |
| O16 | C09 | C08 | C11 | 133.0° | 180.0° |
| O16 | C09 | C08 | H15 | 106.8° | 60.0° |
| O16 | C09 | C08 | H16 | 12.6° | 59.9° |
| C09 | C08 | C11 | C10 | 79.2° | 175.0° |
| C09 | C08 | C11 | H15 | 120.3° | 120.0° |
| C09 | C08 | C11 | H16 | 120.3° | 120.1° |
| C09 | C08 | C11 | C14 | 165.8° | 67.9° |
| C09 | C08 | C11 | H4 | 43.6° | 53.6° |
| C09 | C08 | H15 | H16 | 119.1° | 120.0° |
| C08 | C09 | O16 | H19 | 178.7° | 180.0° |
| C10 | C12 | C13 | H5 | 119.0° | 118.7° |
| C10 | C12 | C13 | H6 | 119.0° | 118.7° |
| C12 | C10 | C11 | H1 | 117.8° | 119.3° |
| C12 | C10 | C11 | C08 | 153.8° | 119.3° |
| C12 | C10 | C11 | C14 | 34.0° | 0.0° |
| C10 | C12 | C13 | C14 | 33.9° | 37.9° |
| C10 | C12 | C13 | H2 | 85.8° | 156.3° |
| C10 | C12 | C13 | H3 | 153.5° | 80.5° |
| C12 | C10 | C11 | H4 | 82.1° | 119.3° |
| C10 | C12 | H5 | H6 | 122.8° | 122.6° |
| C12 | C10 | C07 | H13 | 122.9° | 172.2° |
| C12 | C10 | C07 | H14 | 120.3° | 52.2° |
| C13 | C12 | C10 | C11 | 39.4° | 23.6° |
| C12 | C13 | C14 | C11 | 10.7° | 37.9° |
| C12 | C13 | C14 | H2 | 119.6° | 118.3° |
| C12 | C13 | C14 | H3 | 119.7° | 118.3° |
| C13 | C12 | C10 | H1 | 76.3° | 142.9° |
| C12 | C13 | H2 | H3 | 121.1° | 123.2° |
| C13 | C12 | H5 | H6 | 122.8° | 122.6° |
| C12 | C13 | C14 | H7 | 108.8° | 80.8° |
| C12 | C13 | C14 | H8 | 130.2° | 156.6° |
| C10 | C11 | C08 | C14 | 115.1° | 117.2° |
| C10 | C11 | C08 | H4 | 122.8° | 121.4° |
| C10 | C11 | C14 | H4 | 116.1° | 119.3° |
| C10 | C11 | C14 | C13 | 11.8° | 23.6° |
| C11 | C10 | C12 | H5 | 158.4° | 95.0° |
| C11 | C10 | C12 | H6 | 79.6° | 142.3° |
| C10 | C11 | C14 | H7 | 131.4° | 95.1° |
| C10 | C11 | C14 | H8 | 107.7° | 142.3° |
| C11 | C10 | C07 | H13 | 6.1° | 55.0° |
| C11 | C10 | C07 | H14 | 122.9° | 65.0° |
| C10 | C11 | C08 | H15 | 160.6° | 55.0° |
| C10 | C11 | C08 | H16 | 41.1° | 65.0° |
| C08 | C11 | C14 | H4 | 123.5° | 121.4° |
| C08 | C11 | C14 | C13 | 132.2° | 142.9° |
| C08 | C11 | C10 | H1 | 35.9° | 0.0° |
| C08 | C11 | C14 | H7 | 108.3° | 24.2° |
| C08 | C11 | C14 | H8 | 12.6° | 98.4° |
| C11 | C08 | H15 | H16 | 119.1° | 120.0° |
| C11 | C14 | C13 | H7 | 119.5° | 118.7° |
| C11 | C14 | C13 | H8 | 119.5° | 118.7° |
| C14 | C11 | C10 | H1 | 83.8° | 119.3° |
| C11 | C14 | C13 | H2 | 108.9° | 156.3° |
| C11 | C14 | C13 | H3 | 130.4° | 80.4° |
| C11 | C14 | H7 | H8 | 121.4° | 122.6° |
| C14 | C11 | C08 | H15 | 45.5° | 172.2° |
| C14 | C11 | C08 | H16 | 73.9° | 52.2° |
| C14 | C13 | H2 | H3 | 121.1° | 123.5° |
| C13 | C14 | C11 | H4 | 104.3° | 95.7° |
| C14 | C13 | C12 | H5 | 152.9° | 80.7° |
| C14 | C13 | C12 | H6 | 85.1° | 156.6° |
| C13 | C14 | H7 | H8 | 121.4° | 122.6° |
| H1 | C10 | C11 | H4 | 160.0° | 121.4° |
| H1 | C10 | C12 | H5 | 42.7° | 24.3° |
| H1 | C10 | C12 | H6 | 164.7° | 98.4° |
| H1 | C10 | C07 | H13 | 111.4° | 66.4° |
| H1 | C10 | C07 | H14 | 5.4° | 173.6° |
| H2 | C13 | C12 | H5 | 33.2° | 37.6° |
| H2 | C13 | C12 | H6 | 155.2° | 85.1° |
| H2 | C13 | C14 | H7 | 131.6° | 37.6° |
| H2 | C13 | C14 | H8 | 10.6° | 85.0° |
| H3 | C13 | C12 | H5 | 87.5° | 160.8° |
| H3 | C13 | C12 | H6 | 34.5° | 38.2° |
| H3 | C13 | C14 | H7 | 10.8° | 160.9° |
| H3 | C13 | C14 | H8 | 110.1° | 38.3° |
| H4 | C11 | C14 | H7 | 15.2° | 145.6° |
| H4 | C11 | C14 | H8 | 136.2° | 23.0° |
| H4 | C11 | C08 | H15 | 76.7° | 66.4° |
| H4 | C11 | C08 | H16 | 163.9° | 173.6° |
| H9 | C01 | C06 | H12 | 0.8° | 0.0° |
| H10 | C03 | C04 | H11 | 0.4° | 0.0° |
