FRR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | O46 | sing | 1.36Å | 1.22Å | |
| C11 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C2 | doub | 1.40Å | 1.41Å | Aromatic |
| C2 | C26 | sing | 1.47Å | 1.51Å | |
| C2 | C3 | sing | 1.41Å | 1.42Å | Aromatic |
| C3 | C14 | doub | 1.41Å | 1.40Å | Aromatic |
| C3 | C23 | sing | 1.47Å | 1.47Å | |
| C14 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | H14 | sing | 1.09Å | 1.08Å | |
| C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | O48 | sing | 1.36Å | 1.38Å | |
| C16 | H16 | sing | 1.09Å | 1.08Å | |
| C23 | H23 | sing | 1.09Å | 1.08Å | |
| C23 | C17 | doub | 1.34Å | 1.35Å | |
| C17 | H17 | sing | 1.09Å | 1.08Å | |
| C17 | C34 | sing | 1.51Å | 1.53Å | |
| O15 | C31 | sing | 1.45Å | 1.50Å | |
| O15 | C26 | sing | 1.36Å | 1.37Å | |
| C26 | O38 | doub | 1.22Å | 1.23Å | |
| C31 | C18 | sing | 1.54Å | 1.53Å | |
| C31 | H31 | sing | 1.10Å | 1.10Å | |
| C31 | C62 | sing | 1.53Å | 1.53Å | |
| C18 | C42 | sing | 1.50Å | 1.51Å | |
| C18 | H181 | sing | 1.10Å | 1.10Å | |
| C18 | H182 | sing | 1.10Å | 1.10Å | |
| C24 | C34 | sing | 1.54Å | 1.50Å | |
| C24 | H24 | sing | 1.10Å | 1.10Å | |
| C24 | O42 | sing | 1.43Å | 1.36Å | |
| C24 | C39 | sing | 1.54Å | 1.50Å | |
| C34 | H341 | sing | 1.10Å | 1.10Å | |
| C34 | H342 | sing | 1.10Å | 1.10Å | |
| C39 | H39 | sing | 1.10Å | 1.10Å | |
| C39 | O44 | sing | 1.42Å | 1.41Å | |
| C39 | C40 | sing | 1.53Å | 1.51Å | |
| C40 | O40 | doub | 1.23Å | 1.21Å | |
| C40 | C41 | sing | 1.49Å | 1.50Å | |
| C41 | H41 | sing | 1.08Å | 1.08Å | |
| C41 | C42 | doub | 1.34Å | 1.53Å | |
| C42 | H1 | sing | 1.09Å | 1.08Å | |
| O42 | H42 | sing | 0.97Å | 0.95Å | |
| O44 | H44 | sing | 0.97Å | 0.95Å | |
| O46 | H46 | sing | 0.97Å | 0.95Å | |
| O48 | C59 | sing | 1.43Å | 1.43Å | |
| C59 | H591 | sing | 1.09Å | 1.10Å | |
| C59 | H592 | sing | 1.09Å | 1.10Å | |
| C59 | H593 | sing | 1.09Å | 1.10Å | |
| C62 | H621 | sing | 1.09Å | 1.10Å | |
| C62 | H622 | sing | 1.09Å | 1.10Å | |
| C62 | H623 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O46 | C11 | C16 | 115.6° | 118.4° |
| O46 | C11 | C2 | 123.1° | 121.6° |
| C11 | O46 | H46 | 109.5° | 110.1° |
| C16 | C11 | C2 | 121.3° | 120.0° |
| C11 | C16 | C15 | 120.4° | 119.8° |
| C11 | C16 | H16 | 119.8° | 120.2° |
| C11 | C2 | C26 | 115.5° | 115.7° |
| C11 | C2 | C3 | 118.3° | 121.2° |
| C26 | C2 | C3 | 126.2° | 123.1° |
| C2 | C26 | O15 | 115.2° | 108.9° |
| C2 | C26 | O38 | 123.0° | 122.8° |
| C2 | C3 | C14 | 119.3° | 117.6° |
| C2 | C3 | C23 | 123.2° | 121.5° |
| C14 | C3 | C23 | 117.4° | 120.8° |
| C3 | C14 | C15 | 121.0° | 121.3° |
| C3 | C14 | H14 | 119.5° | 120.7° |
| C3 | C23 | H23 | 117.7° | 116.0° |
| C3 | C23 | C17 | 124.5° | 125.1° |
| C15 | C14 | H14 | 119.5° | 118.0° |
| C14 | C15 | C16 | 119.6° | 120.2° |
| C14 | C15 | O48 | 119.6° | 119.9° |
| C16 | C15 | O48 | 120.8° | 119.9° |
| C15 | C16 | H16 | 119.8° | 120.0° |
| C15 | O48 | C59 | 114.1° | 117.1° |
| H23 | C23 | C17 | 117.8° | 118.8° |
| C23 | C17 | H17 | 119.9° | 121.0° |
| C23 | C17 | C34 | 120.2° | 122.8° |
| H17 | C17 | C34 | 119.9° | 116.2° |
| C17 | C34 | C24 | 113.7° | 110.0° |
| C17 | C34 | H341 | 108.1° | 109.0° |
| C17 | C34 | H342 | 107.1° | 108.4° |
| C31 | O15 | C26 | 135.7° | 116.4° |
| O15 | C31 | C18 | 104.0° | 109.0° |
| O15 | C31 | H31 | 111.5° | 110.2° |
| O15 | C31 | C62 | 114.7° | 108.3° |
| O15 | C26 | O38 | 121.9° | 128.2° |
| C18 | C31 | H31 | 112.1° | 109.6° |
| C18 | C31 | C62 | 114.0° | 110.2° |
| C31 | C18 | C42 | 125.1° | 111.9° |
| C31 | C18 | H181 | 104.6° | 109.7° |
| C31 | C18 | H182 | 100.9° | 109.8° |
| H31 | C31 | C62 | 100.9° | 109.6° |
| C31 | C62 | H621 | 109.5° | 110.6° |
| C31 | C62 | H622 | 109.5° | 110.6° |
| C31 | C62 | H623 | 109.5° | 110.6° |
| C42 | C18 | H181 | 104.6° | 107.6° |
| C42 | C18 | H182 | 100.9° | 110.2° |
| C18 | C42 | C41 | 112.4° | 123.2° |
| C18 | C42 | H1 | 123.8° | 116.4° |
| H181 | C18 | H182 | 122.7° | 107.6° |
| C34 | C24 | H24 | 93.7° | 110.4° |
| C34 | C24 | O42 | 118.2° | 108.0° |
| C34 | C24 | C39 | 119.8° | 113.3° |
| C24 | C34 | H341 | 108.1° | 111.1° |
| C24 | C34 | H342 | 107.1° | 111.0° |
| H24 | C24 | O42 | 104.1° | 106.1° |
| H24 | C24 | C39 | 101.1° | 109.7° |
| O42 | C24 | C39 | 114.0° | 109.0° |
| C24 | O42 | H42 | 109.5° | 106.3° |
| C24 | C39 | H39 | 119.4° | 110.0° |
| C24 | C39 | O44 | 124.4° | 111.0° |
| C24 | C39 | C40 | 85.5° | 112.7° |
| H341 | C34 | H342 | 112.9° | 107.2° |
| H39 | C39 | O44 | 88.3° | 106.1° |
| H39 | C39 | C40 | 125.8° | 107.5° |
| O44 | C39 | C40 | 117.7° | 109.3° |
| C39 | O44 | H44 | 109.5° | 106.8° |
| C39 | C40 | O40 | 122.2° | 122.0° |
| C39 | C40 | C41 | 118.7° | 116.9° |
| O40 | C40 | C41 | 119.1° | 121.1° |
| C40 | C41 | H41 | 125.1° | 118.1° |
| C40 | C41 | C42 | 109.9° | 120.2° |
| H41 | C41 | C42 | 125.0° | 121.7° |
| C41 | C42 | H1 | 123.8° | 120.3° |
| O48 | C59 | H591 | 109.5° | 109.5° |
| O48 | C59 | H592 | 109.5° | 109.5° |
| O48 | C59 | H593 | 109.5° | 109.0° |
| H591 | C59 | H592 | 109.5° | 110.1° |
| H591 | C59 | H593 | 109.4° | 109.4° |
| H592 | C59 | H593 | 109.5° | 109.4° |
| H621 | C62 | H622 | 109.4° | 108.4° |
| H621 | C62 | H623 | 109.5° | 108.3° |
| H622 | C62 | H623 | 109.5° | 108.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O46 | C11 | C16 | C2 | 179.4° | 179.3° |
| O46 | C11 | C2 | C26 | 0.5° | 1.8° |
| O46 | C11 | C2 | C3 | 179.6° | 179.6° |
| O46 | C11 | C16 | C15 | 179.7° | 179.9° |
| O46 | C11 | C16 | H16 | 0.3° | 0.4° |
| C16 | C11 | C2 | C26 | 178.9° | 178.9° |
| C16 | C11 | C2 | C3 | 1.0° | 0.4° |
| C11 | C16 | C15 | C14 | 0.6° | 0.1° |
| C11 | C16 | C15 | H16 | 180.0° | 179.7° |
| C11 | C16 | C15 | O48 | 179.8° | 179.4° |
| C16 | C11 | O46 | H46 | 74.9° | 79.1° |
| C11 | C2 | C26 | C3 | 179.9° | 178.5° |
| C11 | C2 | C3 | C14 | 0.9° | 0.5° |
| C11 | C2 | C3 | C23 | 179.8° | 177.1° |
| C2 | C11 | C16 | C15 | 0.3° | 0.6° |
| C2 | C11 | C16 | H16 | 179.8° | 179.7° |
| C11 | C2 | C26 | O15 | 172.5° | 114.4° |
| C11 | C2 | C26 | O38 | 8.6° | 62.5° |
| C2 | C11 | O46 | H46 | 105.6° | 101.6° |
| C26 | C2 | C3 | C14 | 179.0° | 178.0° |
| C26 | C2 | C3 | C23 | 0.2° | 1.3° |
| C2 | C26 | O15 | C31 | 171.8° | 172.3° |
| C2 | C26 | O15 | O38 | 178.8° | 176.7° |
| C2 | C3 | C14 | C23 | 179.3° | 176.7° |
| C2 | C3 | C14 | C15 | 0.1° | 1.0° |
| C2 | C3 | C14 | H14 | 179.9° | 178.1° |
| C2 | C3 | C23 | H23 | 63.5° | 26.3° |
| C2 | C3 | C23 | C17 | 116.5° | 151.5° |
| C3 | C2 | C26 | O15 | 7.5° | 67.1° |
| C3 | C2 | C26 | O38 | 171.3° | 116.0° |
| C3 | C14 | C15 | H14 | 180.0° | 179.1° |
| C3 | C14 | C15 | C16 | 0.7° | 0.7° |
| C3 | C14 | C15 | O48 | 179.7° | 179.8° |
| C14 | C3 | C23 | H23 | 115.7° | 150.3° |
| C14 | C3 | C23 | C17 | 64.3° | 31.9° |
| C23 | C3 | C14 | C15 | 179.4° | 177.7° |
| C23 | C3 | C14 | H14 | 0.6° | 1.4° |
| C3 | C23 | H23 | C17 | 180.0° | 178.0° |
| C3 | C23 | C17 | H17 | 11.5° | 0.8° |
| C3 | C23 | C17 | C34 | 168.5° | 176.4° |
| C14 | C15 | C16 | O48 | 179.6° | 179.5° |
| C14 | C15 | C16 | H16 | 179.4° | 179.8° |
| C14 | C15 | O48 | C59 | 139.2° | 180.0° |
| H14 | C14 | C15 | C16 | 179.3° | 178.4° |
| H14 | C14 | C15 | O48 | 0.3° | 1.1° |
| C16 | C15 | O48 | C59 | 41.2° | 0.5° |
| O48 | C15 | C16 | H16 | 0.2° | 0.3° |
| C15 | O48 | C59 | H591 | 157.5° | 166.8° |
| C15 | O48 | C59 | H592 | 82.5° | 46.0° |
| C15 | O48 | C59 | H593 | 37.5° | 73.6° |
| H23 | C23 | C17 | H17 | 168.5° | 178.6° |
| H23 | C23 | C17 | C34 | 11.5° | 1.4° |
| C23 | C17 | H17 | C34 | 180.0° | 177.3° |
| C23 | C17 | C34 | C24 | 133.5° | 113.9° |
| C23 | C17 | C34 | H341 | 13.5° | 8.2° |
| C23 | C17 | C34 | H342 | 108.4° | 124.6° |
| H17 | C17 | C34 | C24 | 46.5° | 63.4° |
| H17 | C17 | C34 | H341 | 166.5° | 174.5° |
| H17 | C17 | C34 | H342 | 71.6° | 58.2° |
| C17 | C34 | C24 | H341 | 120.0° | 120.8° |
| C17 | C34 | C24 | H342 | 118.1° | 120.0° |
| C17 | C34 | C24 | H24 | 66.4° | 21.5° |
| C17 | C34 | C24 | O42 | 41.6° | 94.2° |
| C17 | C34 | C24 | C39 | 171.4° | 145.0° |
| C17 | C34 | H341 | H342 | 118.3° | 117.2° |
| C31 | O15 | C26 | O38 | 7.1° | 4.4° |
| O15 | C31 | C18 | H31 | 120.6° | 120.7° |
| O15 | C31 | C18 | C62 | 125.6° | 118.6° |
| O15 | C31 | H31 | C62 | 122.1° | 119.1° |
| O15 | C31 | C18 | C42 | 155.5° | 71.1° |
| O15 | C31 | C18 | H181 | 84.5° | 169.6° |
| O15 | C31 | C18 | H182 | 43.8° | 51.6° |
| O15 | C31 | C62 | H621 | 62.7° | 36.1° |
| O15 | C31 | C62 | H622 | 57.3° | 156.2° |
| O15 | C31 | C62 | H623 | 177.3° | 83.8° |
| C26 | O15 | C31 | C18 | 164.5° | 156.4° |
| C26 | O15 | C31 | H31 | 74.5° | 36.1° |
| C26 | O15 | C31 | C62 | 39.3° | 83.8° |
| C18 | C31 | H31 | C62 | 121.7° | 121.0° |
| C31 | C18 | C42 | H181 | 120.0° | 120.5° |
| C31 | C18 | C42 | H182 | 111.8° | 122.4° |
| C31 | C18 | H181 | H182 | 113.6° | 119.3° |
| C31 | C18 | C42 | C41 | 177.2° | 127.6° |
| C31 | C18 | C42 | H1 | 2.9° | 52.4° |
| C18 | C31 | C62 | H621 | 57.1° | 155.2° |
| C18 | C31 | C62 | H622 | 177.1° | 84.7° |
| C18 | C31 | C62 | H623 | 62.9° | 35.2° |
| H31 | C31 | C18 | C42 | 83.9° | 49.6° |
| H31 | C31 | C18 | H181 | 36.1° | 69.7° |
| H31 | C31 | C18 | H182 | 164.3° | 172.2° |
| H31 | C31 | C62 | H621 | 177.4° | 84.1° |
| H31 | C31 | C62 | H622 | 62.6° | 36.0° |
| H31 | C31 | C62 | H623 | 57.4° | 155.9° |
| C62 | C31 | C18 | C42 | 29.9° | 170.3° |
| C62 | C31 | C18 | H181 | 149.9° | 51.0° |
| C62 | C31 | C18 | H182 | 81.8° | 67.0° |
| C31 | C62 | H621 | H622 | 120.0° | 121.4° |
| C31 | C62 | H621 | H623 | 120.0° | 121.3° |
| C31 | C62 | H622 | H623 | 120.0° | 121.3° |
| C42 | C18 | H181 | H182 | 113.5° | 118.7° |
| C18 | C42 | C41 | C40 | 46.5° | 177.2° |
| C18 | C42 | C41 | H41 | 133.4° | 0.7° |
| C18 | C42 | C41 | H1 | 180.0° | 179.9° |
| H181 | C18 | C42 | C41 | 57.2° | 111.9° |
| H181 | C18 | C42 | H1 | 122.9° | 68.2° |
| H182 | C18 | C42 | C41 | 71.1° | 5.1° |
| H182 | C18 | C42 | H1 | 108.9° | 174.8° |
| C34 | C24 | H24 | O42 | 120.2° | 116.9° |
| C34 | C24 | H24 | C39 | 121.3° | 125.6° |
| C34 | C24 | O42 | C39 | 148.8° | 123.5° |
| C24 | C34 | H341 | H342 | 118.3° | 121.4° |
| C34 | C24 | C39 | H39 | 122.6° | 174.8° |
| C34 | C24 | C39 | O44 | 12.4° | 57.7° |
| C34 | C24 | C39 | C40 | 108.4° | 65.2° |
| C34 | C24 | O42 | H42 | 67.3° | 157.1° |
| H24 | C24 | O42 | C39 | 109.2° | 118.0° |
| H24 | C24 | C34 | H341 | 53.6° | 99.3° |
| H24 | C24 | C34 | H342 | 175.5° | 141.5° |
| H24 | C24 | C39 | H39 | 136.6° | 61.3° |
| H24 | C24 | C39 | O44 | 113.2° | 178.4° |
| H24 | C24 | C39 | C40 | 7.6° | 58.7° |
| H24 | C24 | O42 | H42 | 169.3° | 38.7° |
| O42 | C24 | C34 | H341 | 161.6° | 145.0° |
| O42 | C24 | C34 | H342 | 76.5° | 25.8° |
| O42 | C24 | C39 | H39 | 25.6° | 54.5° |
| O42 | C24 | C39 | O44 | 135.8° | 62.6° |
| O42 | C24 | C39 | C40 | 103.4° | 174.5° |
| C39 | C24 | C34 | H341 | 51.4° | 24.2° |
| C39 | C24 | C34 | H342 | 70.5° | 95.0° |
| C24 | C39 | H39 | O44 | 129.2° | 120.1° |
| C24 | C39 | H39 | C40 | 107.2° | 123.0° |
| C24 | C39 | O44 | C40 | 104.6° | 124.8° |
| C24 | C39 | C40 | O40 | 47.5° | 129.4° |
| C24 | C39 | C40 | C41 | 132.6° | 51.0° |
| C39 | C24 | O42 | H42 | 81.5° | 79.4° |
| C24 | C39 | O44 | H44 | 89.3° | 102.0° |
| H39 | C39 | O44 | C40 | 130.3° | 115.7° |
| H39 | C39 | C40 | O40 | 75.8° | 109.2° |
| H39 | C39 | C40 | C41 | 104.1° | 70.4° |
| H39 | C39 | O44 | H44 | 145.6° | 17.5° |
| O44 | C39 | C40 | O40 | 174.4° | 5.5° |
| O44 | C39 | C40 | C41 | 5.7° | 174.9° |
| C39 | C40 | O40 | C41 | 179.9° | 179.6° |
| C39 | C40 | C41 | H41 | 42.4° | 21.4° |
| C39 | C40 | C41 | C42 | 137.5° | 155.2° |
| C40 | C39 | O44 | H44 | 15.3° | 133.2° |
| O40 | C40 | C41 | H41 | 137.5° | 158.2° |
| O40 | C40 | C41 | C42 | 42.6° | 25.2° |
| C40 | C41 | H41 | C42 | 180.0° | 176.5° |
| C40 | C41 | C42 | H1 | 133.4° | 2.8° |
| H41 | C41 | C42 | H1 | 46.6° | 179.2° |
| O48 | C59 | H591 | H592 | 120.0° | 120.5° |
| O48 | C59 | H591 | H593 | 120.0° | 119.3° |
| O48 | C59 | H592 | H593 | 120.0° | 119.3° |
| H591 | C59 | H592 | H593 | 119.9° | 120.2° |
| H621 | C62 | H622 | H623 | 120.0° | 117.3° |
