FRX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O26 | C22 | doub | 1.23Å | 1.22Å | |
| C22 | C21 | sing | 1.51Å | 1.51Å | |
| C22 | N22 | sing | 1.39Å | 1.34Å | |
| N22 | C24 | sing | 1.45Å | 1.46Å | |
| N22 | HN22 | sing | 1.02Å | 1.00Å | |
| C24 | C25 | sing | 1.52Å | 1.53Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C25 | O25 | sing | 1.42Å | 1.43Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.10Å | 1.10Å | |
| O25 | HO25 | sing | 0.97Å | 0.95Å | |
| C21 | N17 | sing | 1.46Å | 1.47Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| N17 | C17 | sing | 1.44Å | 1.41Å | |
| N17 | C19 | sing | 1.40Å | 1.35Å | |
| C19 | C13 | sing | 1.53Å | 1.51Å | |
| C19 | O19 | doub | 1.23Å | 1.22Å | |
| C17 | C16 | doub | 1.41Å | 1.39Å | Aromatic |
| C17 | C31 | sing | 1.40Å | 1.40Å | Aromatic |
| C31 | C30 | doub | 1.40Å | 1.40Å | Aromatic |
| C31 | H31 | sing | 1.09Å | 1.08Å | |
| C30 | C29 | sing | 1.39Å | 1.39Å | Aromatic |
| C30 | H30 | sing | 1.09Å | 1.08Å | |
| C29 | C28 | doub | 1.39Å | 1.39Å | Aromatic |
| C29 | H29 | sing | 1.09Å | 1.08Å | |
| C16 | C28 | sing | 1.40Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.50Å | 1.52Å | |
| C28 | H28 | sing | 1.09Å | 1.08Å | |
| C15 | C13 | sing | 1.52Å | 1.52Å | |
| C15 | H151 | sing | 1.10Å | 1.10Å | |
| C15 | H152 | sing | 1.10Å | 1.10Å | |
| C13 | N11 | sing | 1.44Å | 1.47Å | |
| C13 | H13 | sing | 1.10Å | 1.10Å | |
| N11 | C11 | sing | 1.39Å | 1.34Å | |
| N11 | HN11 | sing | 1.02Å | 1.00Å | |
| C11 | C7 | sing | 1.48Å | 1.48Å | |
| C11 | O13 | doub | 1.23Å | 1.22Å | |
| C7 | C6 | doub | 1.36Å | 1.24Å | Aromatic |
| C7 | N8 | sing | 1.36Å | 1.37Å | Aromatic |
| N8 | C3 | sing | 1.35Å | 1.37Å | Aromatic |
| N8 | HN8 | sing | 1.01Å | 1.00Å | |
| C3 | C4 | doub | 1.34Å | 1.31Å | Aromatic |
| C3 | S2 | sing | 1.66Å | 1.67Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.33Å | Aromatic |
| C4 | C6 | sing | 1.39Å | 1.23Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | C1 | doub | 1.39Å | 1.36Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| S2 | C1 | sing | 1.75Å | 1.69Å | Aromatic |
| C1 | CL | sing | 1.71Å | 1.77Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O26 | C22 | C21 | 118.9° | 123.4° |
| O26 | C22 | N22 | 123.9° | 125.2° |
| C21 | C22 | N22 | 117.3° | 111.4° |
| C22 | C21 | N17 | 114.8° | 109.6° |
| C22 | C21 | H211 | 107.7° | 109.7° |
| C22 | C21 | H212 | 106.5° | 109.9° |
| C22 | N22 | C24 | 130.3° | 123.3° |
| C22 | N22 | HN22 | 114.8° | 118.4° |
| C24 | N22 | HN22 | 114.8° | 118.4° |
| N22 | C24 | C25 | 103.7° | 109.6° |
| N22 | C24 | H241 | 111.4° | 108.2° |
| N22 | C24 | H242 | 112.6° | 108.2° |
| C25 | C24 | H241 | 111.4° | 111.2° |
| C25 | C24 | H242 | 112.7° | 110.4° |
| C24 | C25 | O25 | 111.3° | 109.4° |
| C24 | C25 | H251 | 108.9° | 110.0° |
| C24 | C25 | H252 | 108.5° | 111.6° |
| H241 | C24 | H242 | 105.1° | 109.1° |
| O25 | C25 | H251 | 108.9° | 108.0° |
| O25 | C25 | H252 | 108.4° | 108.7° |
| C25 | O25 | HO25 | 109.5° | 106.7° |
| H251 | C25 | H252 | 110.9° | 109.0° |
| N17 | C21 | H211 | 107.7° | 109.2° |
| N17 | C21 | H212 | 106.5° | 109.1° |
| C21 | N17 | C17 | 116.0° | 118.9° |
| C21 | N17 | C19 | 124.2° | 119.0° |
| H211 | C21 | H212 | 113.8° | 109.4° |
| C17 | N17 | C19 | 119.7° | 122.2° |
| N17 | C17 | C16 | 119.6° | 119.5° |
| N17 | C17 | C31 | 121.1° | 122.0° |
| N17 | C19 | C13 | 120.6° | 114.9° |
| N17 | C19 | O19 | 122.2° | 123.9° |
| C13 | C19 | O19 | 117.1° | 121.0° |
| C19 | C13 | C15 | 108.2° | 111.9° |
| C19 | C13 | N11 | 113.1° | 108.7° |
| C19 | C13 | H13 | 108.5° | 107.5° |
| C16 | C17 | C31 | 119.2° | 118.5° |
| C17 | C16 | C28 | 120.6° | 120.3° |
| C17 | C16 | C15 | 119.4° | 119.8° |
| C17 | C31 | C30 | 120.3° | 120.9° |
| C17 | C31 | H31 | 119.8° | 121.2° |
| C30 | C31 | H31 | 119.9° | 118.0° |
| C31 | C30 | C29 | 120.1° | 120.2° |
| C31 | C30 | H30 | 120.0° | 119.9° |
| C29 | C30 | H30 | 119.9° | 119.9° |
| C30 | C29 | C28 | 119.9° | 119.7° |
| C30 | C29 | H29 | 120.1° | 120.1° |
| C28 | C29 | H29 | 120.0° | 120.1° |
| C29 | C28 | C16 | 120.0° | 120.4° |
| C29 | C28 | H28 | 120.0° | 119.2° |
| C28 | C16 | C15 | 120.0° | 119.8° |
| C16 | C28 | H28 | 120.0° | 120.4° |
| C16 | C15 | C13 | 109.0° | 109.5° |
| C16 | C15 | H151 | 109.6° | 108.6° |
| C16 | C15 | H152 | 109.8° | 110.7° |
| C13 | C15 | H151 | 109.6° | 111.1° |
| C13 | C15 | H152 | 109.7° | 109.5° |
| C15 | C13 | N11 | 111.3° | 110.9° |
| C15 | C13 | H13 | 110.5° | 110.9° |
| H151 | C15 | H152 | 109.1° | 107.4° |
| N11 | C13 | H13 | 105.3° | 106.8° |
| C13 | N11 | C11 | 122.7° | 122.7° |
| C13 | N11 | HN11 | 118.7° | 117.3° |
| C11 | N11 | HN11 | 118.6° | 119.9° |
| N11 | C11 | C7 | 123.8° | 116.1° |
| N11 | C11 | O13 | 120.8° | 124.7° |
| C7 | C11 | O13 | 115.5° | 119.2° |
| C11 | C7 | C6 | 138.3° | 126.0° |
| C11 | C7 | N8 | 124.7° | 121.3° |
| C6 | C7 | N8 | 97.0° | 112.8° |
| C7 | C6 | C4 | 127.6° | 102.5° |
| C7 | C6 | H6 | 116.2° | 128.3° |
| C7 | N8 | C3 | 107.4° | 105.4° |
| C7 | N8 | HN8 | 126.3° | 127.7° |
| C3 | N8 | HN8 | 126.3° | 126.9° |
| N8 | C3 | C4 | 109.6° | 108.6° |
| N8 | C3 | S2 | 134.8° | 137.5° |
| C4 | C3 | S2 | 115.6° | 114.0° |
| C3 | C4 | C5 | 116.0° | 115.3° |
| C3 | C4 | C6 | 98.4° | 110.8° |
| C3 | S2 | C1 | 84.8° | 89.7° |
| C5 | C4 | C6 | 145.6° | 133.9° |
| C4 | C5 | C1 | 105.1° | 108.3° |
| C4 | C5 | H5 | 127.4° | 127.2° |
| C4 | C6 | H6 | 116.2° | 129.2° |
| C1 | C5 | H5 | 127.5° | 124.4° |
| C5 | C1 | S2 | 118.5° | 112.7° |
| C5 | C1 | CL | 123.2° | 127.8° |
| S2 | C1 | CL | 118.3° | 119.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O26 | C22 | C21 | N22 | 179.7° | 179.9° |
| O26 | C22 | N22 | C24 | 0.4° | 0.1° |
| O26 | C22 | N22 | HN22 | 179.6° | 180.0° |
| O26 | C22 | C21 | N17 | 142.0° | 0.0° |
| O26 | C22 | C21 | H211 | 98.1° | 119.9° |
| O26 | C22 | C21 | H212 | 24.4° | 119.9° |
| C21 | C22 | N22 | C24 | 179.9° | 179.8° |
| C21 | C22 | N22 | HN22 | 0.1° | 0.1° |
| C22 | C21 | N17 | H211 | 120.0° | 120.2° |
| C22 | C21 | N17 | H212 | 117.6° | 120.3° |
| C22 | C21 | H211 | H212 | 117.8° | 120.5° |
| C22 | C21 | N17 | C17 | 104.1° | 89.8° |
| C22 | C21 | N17 | C19 | 79.5° | 90.6° |
| C22 | N22 | C24 | HN22 | 180.0° | 180.0° |
| C22 | N22 | C24 | C25 | 172.2° | 90.0° |
| C22 | N22 | C24 | H241 | 67.8° | 148.5° |
| C22 | N22 | C24 | H242 | 50.0° | 30.4° |
| N22 | C22 | C21 | N17 | 38.3° | 179.9° |
| N22 | C22 | C21 | H211 | 81.6° | 60.0° |
| N22 | C22 | C21 | H212 | 155.9° | 60.2° |
| N22 | C24 | C25 | H241 | 120.0° | 119.6° |
| N22 | C24 | C25 | H242 | 122.1° | 119.0° |
| N22 | C24 | H241 | H242 | 122.3° | 117.5° |
| N22 | C24 | C25 | O25 | 159.4° | 61.5° |
| N22 | C24 | C25 | H251 | 80.6° | 180.0° |
| N22 | C24 | C25 | H252 | 40.2° | 58.9° |
| HN22 | N22 | C24 | C25 | 7.9° | 90.0° |
| HN22 | N22 | C24 | H241 | 112.2° | 31.5° |
| HN22 | N22 | C24 | H242 | 130.0° | 149.6° |
| C25 | C24 | H241 | H242 | 122.3° | 122.0° |
| C24 | C25 | O25 | H251 | 120.0° | 119.8° |
| C24 | C25 | O25 | H252 | 119.3° | 122.1° |
| C24 | C25 | H251 | H252 | 119.3° | 122.7° |
| C24 | C25 | O25 | HO25 | 160.9° | 18.3° |
| H241 | C24 | C25 | O25 | 39.4° | 58.1° |
| H241 | C24 | C25 | H251 | 159.4° | 60.3° |
| H241 | C24 | C25 | H252 | 79.8° | 178.5° |
| H242 | C24 | C25 | O25 | 78.5° | 179.5° |
| H242 | C24 | C25 | H251 | 41.5° | 61.0° |
| H242 | C24 | C25 | H252 | 162.3° | 60.2° |
| O25 | C25 | H251 | H252 | 119.2° | 118.0° |
| H251 | C25 | O25 | HO25 | 79.1° | 101.4° |
| H252 | C25 | O25 | HO25 | 41.7° | 140.4° |
| N17 | C21 | H211 | H212 | 117.8° | 119.3° |
| C21 | N17 | C17 | C19 | 176.6° | 179.6° |
| C21 | N17 | C19 | C13 | 179.3° | 170.4° |
| C21 | N17 | C19 | O19 | 2.3° | 3.7° |
| C21 | N17 | C17 | C16 | 158.3° | 168.5° |
| C21 | N17 | C17 | C31 | 20.5° | 10.2° |
| H211 | C21 | N17 | C17 | 15.8° | 150.0° |
| H211 | C21 | N17 | C19 | 160.6° | 29.5° |
| H212 | C21 | N17 | C17 | 138.3° | 30.5° |
| H212 | C21 | N17 | C19 | 38.1° | 149.0° |
| C17 | N17 | C19 | C13 | 4.4° | 10.0° |
| C17 | N17 | C19 | O19 | 174.0° | 175.9° |
| N17 | C17 | C16 | C31 | 178.8° | 178.7° |
| N17 | C17 | C31 | C30 | 179.1° | 179.1° |
| N17 | C17 | C31 | H31 | 0.9° | 1.2° |
| N17 | C17 | C16 | C28 | 179.5° | 178.5° |
| N17 | C17 | C16 | C15 | 1.0° | 2.6° |
| N17 | C19 | C13 | O19 | 178.5° | 174.3° |
| C19 | N17 | C17 | C16 | 18.3° | 11.1° |
| C19 | N17 | C17 | C31 | 162.9° | 170.3° |
| N17 | C19 | C13 | C15 | 40.8° | 43.0° |
| N17 | C19 | C13 | N11 | 164.6° | 165.7° |
| N17 | C19 | C13 | H13 | 79.0° | 79.0° |
| C19 | C13 | C15 | C16 | 52.9° | 53.7° |
| C19 | C13 | C15 | N11 | 124.8° | 121.5° |
| C19 | C13 | C15 | H13 | 118.6° | 120.0° |
| C19 | C13 | C15 | H151 | 67.1° | 66.2° |
| C19 | C13 | C15 | H152 | 173.1° | 175.3° |
| C19 | C13 | N11 | H13 | 118.3° | 115.7° |
| C19 | C13 | N11 | C11 | 120.3° | 145.7° |
| C19 | C13 | N11 | HN11 | 59.7° | 38.4° |
| O19 | C19 | C13 | C15 | 137.6° | 142.7° |
| O19 | C19 | C13 | N11 | 13.9° | 19.9° |
| O19 | C19 | C13 | H13 | 102.5° | 95.3° |
| C16 | C17 | C31 | C30 | 0.3° | 0.4° |
| C16 | C17 | C31 | H31 | 179.7° | 179.9° |
| C17 | C16 | C28 | C29 | 0.5° | 0.8° |
| C17 | C16 | C28 | C15 | 179.6° | 175.9° |
| C17 | C16 | C28 | H28 | 179.5° | 178.8° |
| C17 | C16 | C15 | C13 | 35.5° | 34.6° |
| C17 | C16 | C15 | H151 | 84.4° | 86.8° |
| C17 | C16 | C15 | H152 | 155.8° | 155.5° |
| C17 | C31 | C30 | H31 | 180.0° | 179.6° |
| C17 | C31 | C30 | C29 | 0.2° | 0.5° |
| C17 | C31 | C30 | H30 | 179.8° | 179.7° |
| C31 | C17 | C16 | C28 | 0.7° | 0.2° |
| C31 | C17 | C16 | C15 | 179.7° | 176.2° |
| C31 | C30 | C29 | H30 | 180.0° | 179.7° |
| C31 | C30 | C29 | C28 | 0.4° | 0.0° |
| C31 | C30 | C29 | H29 | 179.6° | 179.5° |
| H31 | C31 | C30 | C29 | 179.8° | 179.8° |
| H31 | C31 | C30 | H30 | 0.2° | 0.1° |
| C30 | C29 | C28 | H29 | 180.0° | 179.5° |
| C30 | C29 | C28 | C16 | 0.1° | 0.7° |
| C30 | C29 | C28 | H28 | 179.9° | 178.9° |
| H30 | C30 | C29 | C28 | 179.6° | 179.7° |
| H30 | C30 | C29 | H29 | 0.4° | 0.2° |
| C29 | C28 | C16 | H28 | 180.0° | 179.6° |
| C29 | C28 | C16 | C15 | 179.9° | 176.8° |
| H29 | C29 | C28 | C16 | 179.9° | 179.8° |
| H29 | C29 | C28 | H28 | 0.1° | 0.6° |
| C28 | C16 | C15 | C13 | 144.0° | 149.4° |
| C28 | C16 | C15 | H151 | 96.0° | 89.1° |
| C28 | C16 | C15 | H152 | 23.8° | 28.5° |
| C15 | C16 | C28 | H28 | 0.1° | 2.9° |
| C16 | C15 | C13 | H151 | 120.0° | 119.9° |
| C16 | C15 | C13 | H152 | 120.2° | 121.6° |
| C16 | C15 | H151 | H152 | 120.2° | 119.8° |
| C16 | C15 | C13 | N11 | 177.7° | 175.2° |
| C16 | C15 | C13 | H13 | 65.7° | 66.3° |
| C13 | C15 | H151 | H152 | 120.2° | 119.7° |
| C15 | C13 | N11 | H13 | 119.7° | 120.9° |
| C15 | C13 | N11 | C11 | 117.7° | 90.9° |
| C15 | C13 | N11 | HN11 | 62.4° | 85.0° |
| H151 | C15 | C13 | N11 | 57.7° | 55.3° |
| H151 | C15 | C13 | H13 | 174.3° | 173.7° |
| H152 | C15 | C13 | N11 | 62.0° | 63.1° |
| H152 | C15 | C13 | H13 | 54.5° | 55.3° |
| C13 | N11 | C11 | HN11 | 180.0° | 175.9° |
| C13 | N11 | C11 | C7 | 171.3° | 178.8° |
| C13 | N11 | C11 | O13 | 8.7° | 0.0° |
| H13 | C13 | N11 | C11 | 2.0° | 30.0° |
| H13 | C13 | N11 | HN11 | 178.0° | 154.1° |
| N11 | C11 | C7 | O13 | 180.0° | 178.9° |
| N11 | C11 | C7 | C6 | 18.0° | 0.0° |
| N11 | C11 | C7 | N8 | 164.1° | 180.0° |
| HN11 | N11 | C11 | C7 | 8.7° | 3.0° |
| HN11 | N11 | C11 | O13 | 171.3° | 175.8° |
| C11 | C7 | C6 | N8 | 178.3° | 180.0° |
| C11 | C7 | N8 | C3 | 178.0° | 180.0° |
| C11 | C7 | N8 | HN8 | 2.0° | 0.1° |
| C11 | C7 | C6 | C4 | 177.4° | 180.0° |
| C11 | C7 | C6 | H6 | 2.6° | 0.1° |
| O13 | C11 | C7 | C6 | 162.1° | 178.9° |
| O13 | C11 | C7 | N8 | 15.9° | 1.1° |
| C6 | C7 | N8 | C3 | 0.6° | 0.1° |
| C6 | C7 | N8 | HN8 | 179.4° | 179.9° |
| C7 | C6 | C4 | C3 | 0.6° | 0.0° |
| C7 | C6 | C4 | C5 | 179.3° | 180.0° |
| C7 | C6 | C4 | H6 | 180.0° | 179.9° |
| C7 | N8 | C3 | HN8 | 180.0° | 179.9° |
| C7 | N8 | C3 | C4 | 0.4° | 0.1° |
| C7 | N8 | C3 | S2 | 179.8° | 180.0° |
| N8 | C7 | C6 | C4 | 0.9° | 0.1° |
| N8 | C7 | C6 | H6 | 179.1° | 180.0° |
| N8 | C3 | C4 | S2 | 179.5° | 180.0° |
| N8 | C3 | C4 | C5 | 179.2° | 180.0° |
| N8 | C3 | C4 | C6 | 0.0° | 0.0° |
| N8 | C3 | S2 | C1 | 178.7° | 179.9° |
| HN8 | N8 | C3 | C4 | 179.6° | 179.9° |
| HN8 | N8 | C3 | S2 | 0.2° | 0.1° |
| C3 | C4 | C5 | C6 | 178.6° | 180.0° |
| C3 | C4 | C6 | H6 | 179.4° | 179.9° |
| C3 | C4 | C5 | C1 | 0.3° | 0.0° |
| C3 | C4 | C5 | H5 | 179.7° | 179.9° |
| C4 | C3 | S2 | C1 | 0.6° | 0.0° |
| S2 | C3 | C4 | C5 | 0.3° | 0.0° |
| S2 | C3 | C4 | C6 | 179.5° | 180.0° |
| C3 | S2 | C1 | C5 | 0.9° | 0.0° |
| C3 | S2 | C1 | CL | 179.5° | 180.0° |
| C5 | C4 | C6 | H6 | 0.7° | 0.0° |
| C4 | C5 | C1 | H5 | 180.0° | 180.0° |
| C4 | C5 | C1 | S2 | 0.9° | 0.1° |
| C4 | C5 | C1 | CL | 179.5° | 180.0° |
| C6 | C4 | C5 | C1 | 178.2° | 180.0° |
| C6 | C4 | C5 | H5 | 1.8° | 0.0° |
| C5 | C1 | S2 | CL | 179.7° | 180.0° |
| H5 | C5 | C1 | S2 | 179.1° | 179.9° |
| H5 | C5 | C1 | CL | 0.5° | 0.1° |
