FRK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | S2 | sing | 1.79Å | 1.77Å | Aromatic |
| C1 | N5 | doub | 1.32Å | 1.33Å | Aromatic |
| C1 | N7 | sing | 1.39Å | 1.30Å | |
| S2 | C3 | sing | 1.79Å | 1.76Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.34Å | Aromatic |
| C3 | C6 | sing | 1.48Å | 1.46Å | Aromatic |
| C4 | N5 | sing | 1.32Å | 1.47Å | Aromatic |
| C4 | C21 | sing | 1.48Å | 1.46Å | Aromatic |
| C6 | C31 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | C35 | sing | 1.40Å | 1.38Å | Aromatic |
| N7 | C8 | sing | 1.35Å | 1.32Å | |
| N7 | HN7 | sing | 0.97Å | 1.02Å | |
| C8 | C9 | sing | 1.51Å | 1.54Å | |
| C8 | O10 | doub | 1.21Å | 1.22Å | |
| C9 | C11 | sing | 1.53Å | 1.51Å | |
| C9 | H91 | sing | 1.09Å | 1.12Å | |
| C9 | H92 | sing | 1.09Å | 1.11Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C11 | H111 | sing | 1.09Å | 1.12Å | |
| C11 | H112 | sing | 1.09Å | 1.12Å | |
| C12 | C15 | sing | 1.53Å | 1.53Å | |
| C12 | H121 | sing | 1.09Å | 1.11Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| C15 | C18 | sing | 1.53Å | 1.52Å | |
| C15 | H151 | sing | 1.09Å | 1.12Å | |
| C15 | H152 | sing | 1.09Å | 1.12Å | |
| C18 | H181 | sing | 1.09Å | 1.12Å | |
| C18 | H182 | sing | 1.09Å | 1.11Å | |
| C18 | H183 | sing | 1.09Å | 1.12Å | |
| C21 | C22 | doub | 1.39Å | 1.40Å | Aromatic |
| C21 | C26 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.10Å | |
| C23 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.10Å | |
| C24 | C25 | sing | 1.39Å | 1.40Å | Aromatic |
| C24 | O40 | sing | 1.36Å | 1.37Å | |
| C25 | C26 | doub | 1.38Å | 1.41Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.10Å | |
| C26 | H26 | sing | 1.08Å | 1.10Å | |
| C31 | C32 | sing | 1.38Å | 1.40Å | Aromatic |
| C31 | H31 | sing | 1.08Å | 1.10Å | |
| C32 | C33 | doub | 1.39Å | 1.41Å | Aromatic |
| C32 | H32 | sing | 1.08Å | 1.10Å | |
| C33 | C34 | sing | 1.39Å | 1.39Å | Aromatic |
| C33 | O41 | sing | 1.36Å | 1.40Å | |
| C34 | C35 | doub | 1.38Å | 1.38Å | Aromatic |
| C34 | H34 | sing | 1.08Å | 1.10Å | |
| C35 | H35 | sing | 1.08Å | 1.10Å | |
| O40 | H40 | sing | 0.97Å | 0.95Å | |
| O41 | H41 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S2 | C1 | N5 | 112.8° | 101.8° |
| S2 | C1 | N7 | 127.0° | 129.0° |
| C1 | S2 | C3 | 89.7° | 97.2° |
| N5 | C1 | N7 | 119.1° | 129.1° |
| C1 | N5 | C4 | 112.4° | 121.6° |
| C1 | N7 | C8 | 120.8° | 120.0° |
| C1 | N7 | HN7 | 118.9° | 120.0° |
| S2 | C3 | C4 | 112.8° | 100.6° |
| S2 | C3 | C6 | 122.1° | 129.7° |
| C4 | C3 | C6 | 125.1° | 129.7° |
| C3 | C4 | N5 | 112.2° | 118.7° |
| C3 | C4 | C21 | 126.8° | 120.6° |
| C3 | C6 | C31 | 121.2° | 120.1° |
| C3 | C6 | C35 | 119.5° | 120.1° |
| N5 | C4 | C21 | 120.9° | 120.7° |
| C4 | C21 | C22 | 118.1° | 120.1° |
| C4 | C21 | C26 | 122.8° | 120.1° |
| C31 | C6 | C35 | 119.3° | 119.8° |
| C6 | C31 | C32 | 120.6° | 119.9° |
| C6 | C31 | H31 | 119.4° | 120.0° |
| C6 | C35 | C34 | 120.9° | 119.9° |
| C6 | C35 | H35 | 119.6° | 120.0° |
| C8 | N7 | HN7 | 120.3° | 120.0° |
| N7 | C8 | C9 | 112.1° | 120.0° |
| N7 | C8 | O10 | 123.6° | 120.0° |
| C9 | C8 | O10 | 124.1° | 120.0° |
| C8 | C9 | C11 | 115.4° | 109.5° |
| C8 | C9 | H91 | 110.0° | 109.4° |
| C8 | C9 | H92 | 110.0° | 109.5° |
| C11 | C9 | H91 | 110.0° | 109.5° |
| C11 | C9 | H92 | 110.0° | 109.5° |
| C9 | C11 | C12 | 113.6° | 109.5° |
| C9 | C11 | H111 | 110.7° | 109.4° |
| C9 | C11 | H112 | 110.7° | 109.4° |
| H91 | C9 | H92 | 100.2° | 109.5° |
| C12 | C11 | H111 | 110.7° | 109.5° |
| C12 | C11 | H112 | 110.7° | 109.5° |
| C11 | C12 | C15 | 112.2° | 109.5° |
| C11 | C12 | H121 | 111.2° | 109.4° |
| C11 | C12 | H122 | 111.2° | 109.5° |
| H111 | C11 | H112 | 99.6° | 109.5° |
| C15 | C12 | H121 | 111.2° | 109.5° |
| C15 | C12 | H122 | 111.2° | 109.5° |
| C12 | C15 | C18 | 113.9° | 109.5° |
| C12 | C15 | H151 | 110.6° | 109.5° |
| C12 | C15 | H152 | 110.6° | 109.4° |
| H121 | C12 | H122 | 99.1° | 109.5° |
| C18 | C15 | H151 | 110.6° | 109.5° |
| C18 | C15 | H152 | 110.6° | 109.5° |
| C15 | C18 | H181 | 110.6° | 109.4° |
| C15 | C18 | H182 | 113.9° | 109.5° |
| C15 | C18 | H183 | 110.6° | 109.5° |
| H151 | C15 | H152 | 99.7° | 109.5° |
| H181 | C18 | H182 | 110.6° | 109.5° |
| H181 | C18 | H183 | 99.8° | 109.4° |
| H182 | C18 | H183 | 110.6° | 109.5° |
| C22 | C21 | C26 | 119.1° | 119.8° |
| C21 | C22 | C23 | 121.6° | 119.9° |
| C21 | C22 | H22 | 120.1° | 120.0° |
| C21 | C26 | C25 | 119.7° | 119.9° |
| C21 | C26 | H26 | 119.5° | 120.1° |
| C23 | C22 | H22 | 118.2° | 120.1° |
| C22 | C23 | C24 | 119.2° | 120.1° |
| C22 | C23 | H23 | 120.0° | 119.9° |
| C24 | C23 | H23 | 120.8° | 120.0° |
| C23 | C24 | C25 | 120.2° | 120.1° |
| C23 | C24 | O40 | 117.2° | 119.9° |
| C25 | C24 | O40 | 122.5° | 120.0° |
| C24 | C25 | C26 | 119.9° | 120.1° |
| C24 | C25 | H25 | 119.7° | 120.0° |
| C24 | O40 | H40 | 117.2° | 106.8° |
| C26 | C25 | H25 | 120.4° | 119.9° |
| C25 | C26 | H26 | 120.8° | 120.0° |
| C32 | C31 | H31 | 120.0° | 120.1° |
| C31 | C32 | C33 | 119.3° | 120.1° |
| C31 | C32 | H32 | 120.0° | 119.9° |
| C33 | C32 | H32 | 120.7° | 120.0° |
| C32 | C33 | C34 | 118.7° | 120.2° |
| C32 | C33 | O41 | 124.7° | 119.9° |
| C34 | C33 | O41 | 116.5° | 119.9° |
| C33 | C34 | C35 | 121.1° | 120.1° |
| C33 | C34 | H34 | 119.9° | 119.9° |
| C33 | O41 | H41 | 124.6° | 106.8° |
| C35 | C34 | H34 | 118.9° | 120.0° |
| C34 | C35 | H35 | 119.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S2 | C1 | N5 | N7 | 168.8° | 179.7° |
| C1 | S2 | C3 | C4 | 0.5° | 0.0° |
| C1 | S2 | C3 | C6 | 179.9° | 180.0° |
| S2 | C1 | N5 | C4 | 3.7° | 0.5° |
| S2 | C1 | N7 | C8 | 22.1° | 180.0° |
| S2 | C1 | N7 | HN7 | 157.9° | 0.0° |
| N5 | C1 | S2 | C3 | 2.5° | 0.3° |
| C1 | N5 | C4 | C3 | 3.4° | 0.6° |
| C1 | N5 | C4 | C21 | 175.3° | 179.7° |
| N5 | C1 | N7 | C8 | 170.9° | 0.4° |
| N5 | C1 | N7 | HN7 | 9.1° | 179.7° |
| N7 | C1 | S2 | C3 | 170.2° | 180.0° |
| N7 | C1 | N5 | C4 | 172.5° | 179.8° |
| C1 | N7 | C8 | HN7 | 180.0° | 179.9° |
| C1 | N7 | C8 | C9 | 165.6° | 180.0° |
| C1 | N7 | C8 | O10 | 18.8° | 0.1° |
| S2 | C3 | C4 | C6 | 179.6° | 180.0° |
| S2 | C3 | C4 | N5 | 1.5° | 0.3° |
| S2 | C3 | C4 | C21 | 177.1° | 180.0° |
| S2 | C3 | C6 | C31 | 92.8° | 139.8° |
| S2 | C3 | C6 | C35 | 85.0° | 39.9° |
| C3 | C4 | N5 | C21 | 178.7° | 179.7° |
| C4 | C3 | C6 | C31 | 86.8° | 40.3° |
| C4 | C3 | C6 | C35 | 95.4° | 140.0° |
| C3 | C4 | C21 | C22 | 126.2° | 140.3° |
| C3 | C4 | C21 | C26 | 54.6° | 40.0° |
| C6 | C3 | C4 | N5 | 178.2° | 179.7° |
| C6 | C3 | C4 | C21 | 3.3° | 0.0° |
| C3 | C6 | C31 | C35 | 177.8° | 179.7° |
| C3 | C6 | C31 | C32 | 179.4° | 179.8° |
| C3 | C6 | C31 | H31 | 0.6° | 0.2° |
| C3 | C6 | C35 | C34 | 177.9° | 180.0° |
| C3 | C6 | C35 | H35 | 2.1° | 0.1° |
| N5 | C4 | C21 | C22 | 52.3° | 39.3° |
| N5 | C4 | C21 | C26 | 126.9° | 140.3° |
| C4 | C21 | C22 | C26 | 179.2° | 179.6° |
| C4 | C21 | C22 | C23 | 178.9° | 180.0° |
| C4 | C21 | C22 | H22 | 1.1° | 0.2° |
| C4 | C21 | C26 | C25 | 177.1° | 179.8° |
| C4 | C21 | C26 | H26 | 2.9° | 0.3° |
| C6 | C31 | C32 | H31 | 180.0° | 179.6° |
| C6 | C31 | C32 | C33 | 0.9° | 0.4° |
| C6 | C31 | C32 | H32 | 179.1° | 179.7° |
| C31 | C6 | C35 | C34 | 0.1° | 0.3° |
| C31 | C6 | C35 | H35 | 179.9° | 179.8° |
| C35 | C6 | C31 | C32 | 1.6° | 0.5° |
| C35 | C6 | C31 | H31 | 178.4° | 179.9° |
| C6 | C35 | C34 | C33 | 2.3° | 0.0° |
| C6 | C35 | C34 | H35 | 180.0° | 179.9° |
| C6 | C35 | C34 | H34 | 177.7° | 180.0° |
| N7 | C8 | C9 | O10 | 175.6° | 179.9° |
| N7 | C8 | C9 | C11 | 84.2° | 180.0° |
| N7 | C8 | C9 | H91 | 41.0° | 60.0° |
| N7 | C8 | C9 | H92 | 150.5° | 59.9° |
| HN7 | N7 | C8 | C9 | 14.4° | 0.1° |
| HN7 | N7 | C8 | O10 | 161.2° | 179.9° |
| C8 | C9 | C11 | H91 | 125.3° | 120.0° |
| C8 | C9 | C11 | H92 | 125.3° | 120.1° |
| C8 | C9 | H91 | H92 | 115.9° | 120.0° |
| C8 | C9 | C11 | C12 | 92.7° | 180.0° |
| C8 | C9 | C11 | H111 | 32.5° | 60.0° |
| C8 | C9 | C11 | H112 | 142.0° | 60.0° |
| O10 | C8 | C9 | C11 | 100.1° | 0.1° |
| O10 | C8 | C9 | H91 | 134.6° | 120.1° |
| O10 | C8 | C9 | H92 | 25.1° | 119.9° |
| C11 | C9 | H91 | H92 | 115.8° | 120.0° |
| C9 | C11 | C12 | H111 | 125.2° | 120.0° |
| C9 | C11 | C12 | H112 | 125.3° | 120.0° |
| C9 | C11 | H111 | H112 | 116.6° | 119.9° |
| C9 | C11 | C12 | C15 | 174.4° | 180.0° |
| C9 | C11 | C12 | H121 | 60.3° | 60.0° |
| C9 | C11 | C12 | H122 | 49.1° | 59.9° |
| H91 | C9 | C11 | C12 | 142.0° | 60.0° |
| H91 | C9 | C11 | H111 | 92.7° | 180.0° |
| H91 | C9 | C11 | H112 | 16.7° | 60.0° |
| H92 | C9 | C11 | C12 | 32.5° | 59.9° |
| H92 | C9 | C11 | H111 | 157.8° | 60.1° |
| H92 | C9 | C11 | H112 | 92.7° | 180.0° |
| C12 | C11 | H111 | H112 | 116.6° | 120.0° |
| C11 | C12 | C15 | H121 | 125.3° | 119.9° |
| C11 | C12 | C15 | H122 | 125.3° | 120.1° |
| C11 | C12 | H121 | H122 | 117.1° | 120.0° |
| C11 | C12 | C15 | C18 | 129.8° | 180.0° |
| C11 | C12 | C15 | H151 | 4.5° | 60.0° |
| C11 | C12 | C15 | H152 | 105.0° | 60.0° |
| H111 | C11 | C12 | C15 | 49.2° | 60.0° |
| H111 | C11 | C12 | H121 | 174.4° | 180.0° |
| H111 | C11 | C12 | H122 | 76.1° | 60.0° |
| H112 | C11 | C12 | C15 | 60.3° | 60.0° |
| H112 | C11 | C12 | H121 | 65.0° | 60.0° |
| H112 | C11 | C12 | H122 | 174.4° | 179.9° |
| C15 | C12 | H121 | H122 | 117.1° | 120.0° |
| C12 | C15 | C18 | H151 | 125.3° | 120.0° |
| C12 | C15 | C18 | H152 | 125.2° | 119.9° |
| C12 | C15 | H151 | H152 | 116.4° | 119.9° |
| C12 | C15 | C18 | H181 | 54.8° | 180.0° |
| C12 | C15 | C18 | H182 | 180.0° | 60.0° |
| C12 | C15 | C18 | H183 | 54.8° | 60.1° |
| H121 | C12 | C15 | C18 | 105.0° | 60.0° |
| H121 | C12 | C15 | H151 | 129.7° | 179.9° |
| H121 | C12 | C15 | H152 | 20.3° | 59.9° |
| H122 | C12 | C15 | C18 | 4.5° | 60.0° |
| H122 | C12 | C15 | H151 | 120.8° | 60.1° |
| H122 | C12 | C15 | H152 | 129.7° | 179.9° |
| C18 | C15 | H151 | H152 | 116.4° | 120.1° |
| C15 | C18 | H181 | H182 | 127.1° | 120.0° |
| C15 | C18 | H181 | H183 | 116.4° | 120.0° |
| C15 | C18 | H182 | H183 | 125.2° | 120.1° |
| H151 | C15 | C18 | H181 | 180.0° | 60.0° |
| H151 | C15 | C18 | H182 | 54.7° | 60.0° |
| H151 | C15 | C18 | H183 | 70.5° | 179.9° |
| H152 | C15 | C18 | H181 | 70.5° | 60.1° |
| H152 | C15 | C18 | H182 | 54.8° | 179.9° |
| H152 | C15 | C18 | H183 | 180.0° | 59.9° |
| H181 | C18 | H182 | H183 | 109.5° | 119.9° |
| C21 | C22 | C23 | H22 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 3.5° | 0.0° |
| C21 | C22 | C23 | H23 | 176.5° | 179.9° |
| C22 | C21 | C26 | C25 | 3.7° | 0.6° |
| C22 | C21 | C26 | H26 | 176.3° | 179.9° |
| C26 | C21 | C22 | C23 | 1.9° | 0.3° |
| C26 | C21 | C22 | H22 | 178.1° | 179.8° |
| C21 | C26 | C25 | C24 | 0.2° | 0.5° |
| C21 | C26 | C25 | H26 | 180.0° | 179.5° |
| C21 | C26 | C25 | H25 | 179.8° | 179.7° |
| C22 | C23 | C24 | H23 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 7.1° | 0.1° |
| C22 | C23 | C24 | O40 | 169.8° | 180.0° |
| H22 | C22 | C23 | C24 | 176.5° | 179.9° |
| H22 | C22 | C23 | H23 | 3.5° | 0.1° |
| C23 | C24 | C25 | O40 | 176.7° | 179.9° |
| C23 | C24 | C25 | C26 | 5.2° | 0.2° |
| C23 | C24 | C25 | H25 | 174.7° | 180.0° |
| C23 | C24 | O40 | H40 | 180.0° | 90.0° |
| H23 | C23 | C24 | C25 | 172.9° | 180.0° |
| H23 | C23 | C24 | O40 | 10.2° | 0.1° |
| C24 | C25 | C26 | H25 | 180.0° | 179.8° |
| C24 | C25 | C26 | H26 | 179.8° | 180.0° |
| C25 | C24 | O40 | H40 | 3.2° | 90.0° |
| O40 | C24 | C25 | C26 | 171.5° | 179.7° |
| O40 | C24 | C25 | H25 | 8.5° | 0.1° |
| H25 | C25 | C26 | H26 | 0.2° | 0.2° |
| C31 | C32 | C33 | H32 | 180.0° | 179.9° |
| C31 | C32 | C33 | C34 | 1.4° | 0.1° |
| C31 | C32 | C33 | O41 | 173.5° | 179.8° |
| H31 | C31 | C32 | C33 | 179.1° | 180.0° |
| H31 | C31 | C32 | H32 | 0.9° | 0.2° |
| C32 | C33 | C34 | O41 | 175.3° | 179.9° |
| C32 | C33 | C34 | C35 | 3.0° | 0.1° |
| C32 | C33 | C34 | H34 | 177.0° | 179.9° |
| C32 | C33 | O41 | H41 | 180.0° | 90.0° |
| H32 | C32 | C33 | C34 | 178.6° | 180.0° |
| H32 | C32 | C33 | O41 | 6.5° | 0.1° |
| C33 | C34 | C35 | H34 | 180.0° | 180.0° |
| C33 | C34 | C35 | H35 | 177.7° | 179.9° |
| C34 | C33 | O41 | H41 | 5.0° | 89.9° |
| O41 | C33 | C34 | C35 | 172.3° | 179.9° |
| O41 | C33 | C34 | H34 | 7.7° | 0.1° |
| H34 | C34 | C35 | H35 | 2.3° | 0.1° |
