FR3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | sing | 1.35Å | 1.42Å | Aromatic |
| C1 | C5 | doub | 1.36Å | 1.32Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| N2 | C3 | sing | 1.36Å | 1.34Å | Aromatic |
| N2 | C13 | sing | 1.46Å | 1.53Å | |
| C3 | N4 | doub | 1.30Å | 1.36Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| N4 | C5 | sing | 1.36Å | 1.39Å | Aromatic |
| C5 | C8 | sing | 1.47Å | 1.47Å | |
| C8 | O9 | doub | 1.21Å | 1.21Å | |
| C8 | N10 | sing | 1.35Å | 1.36Å | |
| N10 | H101 | sing | 0.97Å | 1.02Å | |
| N10 | H102 | sing | 0.97Å | 1.02Å | |
| C13 | C14 | sing | 1.53Å | 1.64Å | |
| C13 | C18 | sing | 1.53Å | 1.52Å | |
| C13 | H13 | sing | 1.09Å | 1.12Å | |
| C14 | O15 | sing | 1.43Å | 1.50Å | |
| C14 | H141 | sing | 1.09Å | 1.11Å | |
| C14 | H142 | sing | 1.09Å | 1.11Å | |
| O15 | H15 | sing | 0.97Å | 0.95Å | |
| C18 | C19 | sing | 1.53Å | 1.59Å | |
| C18 | H181 | sing | 1.09Å | 1.11Å | |
| C18 | H182 | sing | 1.09Å | 1.11Å | |
| C19 | C22 | sing | 1.51Å | 1.53Å | |
| C19 | H191 | sing | 1.09Å | 1.11Å | |
| C19 | H192 | sing | 1.09Å | 1.11Å | |
| C22 | C25 | doub | 1.36Å | 1.39Å | Aromatic |
| C22 | C29 | sing | 1.40Å | 1.43Å | Aromatic |
| C25 | C26 | sing | 1.39Å | 1.42Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.10Å | |
| C26 | C27 | doub | 1.36Å | 1.43Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.10Å | |
| C27 | C28 | sing | 1.41Å | 1.40Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.10Å | |
| C28 | C29 | doub | 1.42Å | 1.41Å | Aromatic |
| C28 | C2 | sing | 1.40Å | 1.43Å | Aromatic |
| C29 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C2 | C6 | doub | 1.36Å | 1.42Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C4 | C7 | doub | 1.36Å | 1.38Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | sing | 1.39Å | 1.44Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | C5 | 108.7° | 106.9° |
| N2 | C1 | H1 | 128.4° | 126.6° |
| C1 | N2 | C3 | 103.9° | 107.7° |
| C1 | N2 | C13 | 129.2° | 126.1° |
| C5 | C1 | H1 | 122.9° | 126.5° |
| C1 | C5 | N4 | 110.2° | 107.5° |
| C1 | C5 | C8 | 131.2° | 126.3° |
| C3 | N2 | C13 | 125.2° | 126.1° |
| N2 | C3 | N4 | 113.4° | 109.0° |
| N2 | C3 | H3 | 122.8° | 125.5° |
| N2 | C13 | C14 | 110.7° | 109.5° |
| N2 | C13 | C18 | 111.3° | 109.5° |
| N2 | C13 | H13 | 106.3° | 109.5° |
| N4 | C3 | H3 | 123.8° | 125.5° |
| C3 | N4 | C5 | 103.6° | 108.9° |
| N4 | C5 | C8 | 118.5° | 126.2° |
| C5 | C8 | O9 | 117.5° | 120.0° |
| C5 | C8 | N10 | 123.8° | 120.0° |
| O9 | C8 | N10 | 118.1° | 120.0° |
| C8 | N10 | H101 | 123.9° | 119.9° |
| C8 | N10 | H102 | 118.1° | 120.0° |
| H101 | N10 | H102 | 117.5° | 120.0° |
| C14 | C13 | C18 | 105.8° | 109.5° |
| C14 | C13 | H13 | 111.7° | 109.4° |
| C13 | C14 | O15 | 111.3° | 109.5° |
| C13 | C14 | H141 | 111.6° | 109.5° |
| C13 | C14 | H142 | 111.6° | 109.5° |
| C18 | C13 | H13 | 111.1° | 109.5° |
| C13 | C18 | C19 | 107.3° | 109.4° |
| C13 | C18 | H181 | 113.0° | 109.5° |
| C13 | C18 | H182 | 113.1° | 109.5° |
| O15 | C14 | H141 | 111.6° | 109.5° |
| O15 | C14 | H142 | 111.5° | 109.4° |
| C14 | O15 | H15 | 111.3° | 106.8° |
| H141 | C14 | H142 | 98.8° | 109.5° |
| C19 | C18 | H181 | 113.0° | 109.5° |
| C19 | C18 | H182 | 113.0° | 109.4° |
| C18 | C19 | C22 | 111.1° | 109.4° |
| C18 | C19 | H191 | 111.6° | 109.5° |
| C18 | C19 | H192 | 111.6° | 109.5° |
| H181 | C18 | H182 | 97.4° | 109.5° |
| C22 | C19 | H191 | 111.6° | 109.5° |
| C22 | C19 | H192 | 111.6° | 109.5° |
| C19 | C22 | C25 | 120.8° | 120.2° |
| C19 | C22 | C29 | 118.9° | 120.2° |
| H191 | C19 | H192 | 98.8° | 109.5° |
| C25 | C22 | C29 | 119.8° | 119.7° |
| C22 | C25 | C26 | 121.1° | 121.0° |
| C22 | C25 | H25 | 118.4° | 119.5° |
| C22 | C29 | C28 | 119.1° | 119.3° |
| C22 | C29 | C4 | 119.8° | 121.3° |
| C26 | C25 | H25 | 120.5° | 119.5° |
| C25 | C26 | C27 | 118.6° | 121.0° |
| C25 | C26 | H26 | 120.6° | 119.5° |
| C27 | C26 | H26 | 120.8° | 119.6° |
| C26 | C27 | C28 | 120.0° | 119.7° |
| C26 | C27 | H27 | 120.8° | 120.2° |
| C28 | C27 | H27 | 119.2° | 120.2° |
| C27 | C28 | C29 | 120.7° | 119.4° |
| C27 | C28 | C2 | 119.3° | 121.2° |
| C29 | C28 | C2 | 119.3° | 119.4° |
| C28 | C29 | C4 | 120.5° | 119.4° |
| C28 | C2 | C6 | 119.8° | 119.6° |
| C28 | C2 | H2 | 120.3° | 120.2° |
| C29 | C4 | C7 | 120.1° | 119.6° |
| C29 | C4 | H4 | 121.0° | 120.2° |
| C6 | C2 | H2 | 119.8° | 120.1° |
| C2 | C6 | C7 | 118.7° | 121.0° |
| C2 | C6 | H6 | 120.0° | 119.5° |
| C7 | C4 | H4 | 118.9° | 120.2° |
| C4 | C7 | C6 | 120.8° | 121.0° |
| C4 | C7 | H7 | 117.6° | 119.5° |
| C7 | C6 | H6 | 121.2° | 119.5° |
| C6 | C7 | H7 | 121.6° | 119.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | C5 | H1 | 180.0° | 180.0° |
| C1 | N2 | C3 | C13 | 166.3° | 180.0° |
| C1 | N2 | C3 | N4 | 1.1° | 0.2° |
| C1 | N2 | C3 | H3 | 178.9° | 179.9° |
| N2 | C1 | C5 | N4 | 1.2° | 0.2° |
| N2 | C1 | C5 | C8 | 178.6° | 180.0° |
| C1 | N2 | C13 | C14 | 96.6° | 120.0° |
| C1 | N2 | C13 | C18 | 20.8° | 120.0° |
| C1 | N2 | C13 | H13 | 141.9° | 0.0° |
| C5 | C1 | N2 | C3 | 1.4° | 0.0° |
| C5 | C1 | N2 | C13 | 164.1° | 180.0° |
| C1 | C5 | N4 | C3 | 0.5° | 0.3° |
| C1 | C5 | N4 | C8 | 177.7° | 179.8° |
| C1 | C5 | C8 | O9 | 18.4° | 0.0° |
| C1 | C5 | C8 | N10 | 170.1° | 180.0° |
| H1 | C1 | N2 | C3 | 178.6° | 180.0° |
| H1 | C1 | N2 | C13 | 15.9° | 0.0° |
| H1 | C1 | C5 | N4 | 178.8° | 179.8° |
| H1 | C1 | C5 | C8 | 1.4° | 0.1° |
| N2 | C3 | N4 | H3 | 180.0° | 179.9° |
| N2 | C3 | N4 | C5 | 0.4° | 0.3° |
| C3 | N2 | C13 | C14 | 100.7° | 60.0° |
| C3 | N2 | C13 | C18 | 141.9° | 60.0° |
| C3 | N2 | C13 | H13 | 20.8° | 180.0° |
| C13 | N2 | C3 | N4 | 165.1° | 179.8° |
| C13 | N2 | C3 | H3 | 14.8° | 0.1° |
| N2 | C13 | C14 | C18 | 120.7° | 120.0° |
| N2 | C13 | C14 | H13 | 118.2° | 120.0° |
| N2 | C13 | C18 | H13 | 118.2° | 120.0° |
| N2 | C13 | C14 | O15 | 43.1° | 60.0° |
| N2 | C13 | C14 | H141 | 168.3° | 179.9° |
| N2 | C13 | C14 | H142 | 82.2° | 60.0° |
| N2 | C13 | C18 | C19 | 71.2° | 180.0° |
| N2 | C13 | C18 | H181 | 54.1° | 60.0° |
| N2 | C13 | C18 | H182 | 163.6° | 60.1° |
| C3 | N4 | C5 | C8 | 178.2° | 179.9° |
| H3 | C3 | N4 | C5 | 179.6° | 179.8° |
| N4 | C5 | C8 | O9 | 164.5° | 179.7° |
| N4 | C5 | C8 | N10 | 7.0° | 0.3° |
| C5 | C8 | O9 | N10 | 172.0° | 180.0° |
| C5 | C8 | N10 | H101 | 180.0° | 180.0° |
| C5 | C8 | N10 | H102 | 8.6° | 0.3° |
| O9 | C8 | N10 | H101 | 8.6° | 0.0° |
| O9 | C8 | N10 | H102 | 180.0° | 179.6° |
| C8 | N10 | H101 | H102 | 171.4° | 179.7° |
| C14 | C13 | C18 | H13 | 121.4° | 120.0° |
| C13 | C14 | O15 | H141 | 125.3° | 120.0° |
| C13 | C14 | O15 | H142 | 125.3° | 120.0° |
| C13 | C14 | H141 | H142 | 117.5° | 120.0° |
| C13 | C14 | O15 | H15 | 180.0° | 180.0° |
| C14 | C13 | C18 | C19 | 168.5° | 60.0° |
| C14 | C13 | C18 | H181 | 66.2° | 60.0° |
| C14 | C13 | C18 | H182 | 43.2° | 180.0° |
| C18 | C13 | C14 | O15 | 163.8° | 60.0° |
| C18 | C13 | C14 | H141 | 70.9° | 60.1° |
| C18 | C13 | C14 | H142 | 38.6° | 179.9° |
| C13 | C18 | C19 | H181 | 125.3° | 120.0° |
| C13 | C18 | C19 | H182 | 125.3° | 120.0° |
| C13 | C18 | H181 | H182 | 119.0° | 120.1° |
| C13 | C18 | C19 | C22 | 175.8° | 180.0° |
| C13 | C18 | C19 | H191 | 58.9° | 60.0° |
| C13 | C18 | C19 | H192 | 50.6° | 60.0° |
| H13 | C13 | C14 | O15 | 75.2° | 180.0° |
| H13 | C13 | C14 | H141 | 50.1° | 60.0° |
| H13 | C13 | C14 | H142 | 159.6° | 60.0° |
| H13 | C13 | C18 | C19 | 47.1° | 60.0° |
| H13 | C13 | C18 | H181 | 172.3° | 180.0° |
| H13 | C13 | C18 | H182 | 78.2° | 60.0° |
| O15 | C14 | H141 | H142 | 117.4° | 120.0° |
| H141 | C14 | O15 | H15 | 54.7° | 60.0° |
| H142 | C14 | O15 | H15 | 54.8° | 60.0° |
| C19 | C18 | H181 | H182 | 118.9° | 120.0° |
| C18 | C19 | C22 | H191 | 125.3° | 120.0° |
| C18 | C19 | C22 | H192 | 125.3° | 120.0° |
| C18 | C19 | H191 | H192 | 117.5° | 120.0° |
| C18 | C19 | C22 | C25 | 78.9° | 90.0° |
| C18 | C19 | C22 | C29 | 92.8° | 90.3° |
| H181 | C18 | C19 | C22 | 50.6° | 60.0° |
| H181 | C18 | C19 | H191 | 175.8° | 180.0° |
| H181 | C18 | C19 | H192 | 74.7° | 60.0° |
| H182 | C18 | C19 | C22 | 58.9° | 60.0° |
| H182 | C18 | C19 | H191 | 66.4° | 60.0° |
| H182 | C18 | C19 | H192 | 175.9° | 180.0° |
| C22 | C19 | H191 | H192 | 117.5° | 120.0° |
| C19 | C22 | C25 | C29 | 171.6° | 179.7° |
| C19 | C22 | C25 | C26 | 177.2° | 180.0° |
| C19 | C22 | C25 | H25 | 2.8° | 0.0° |
| C19 | C22 | C29 | C28 | 179.9° | 179.8° |
| C19 | C22 | C29 | C4 | 8.4° | 0.6° |
| H191 | C19 | C22 | C25 | 46.4° | 30.0° |
| H191 | C19 | C22 | C29 | 141.9° | 149.7° |
| H192 | C19 | C22 | C25 | 155.9° | 150.0° |
| H192 | C19 | C22 | C29 | 32.5° | 29.7° |
| C22 | C25 | C26 | H25 | 180.0° | 180.0° |
| C22 | C25 | C26 | C27 | 3.3° | 0.0° |
| C22 | C25 | C26 | H26 | 176.7° | 179.9° |
| C25 | C22 | C29 | C28 | 8.3° | 0.5° |
| C25 | C22 | C29 | C4 | 179.8° | 179.7° |
| C29 | C22 | C25 | C26 | 5.6° | 0.3° |
| C29 | C22 | C25 | H25 | 174.4° | 179.7° |
| C22 | C29 | C28 | C27 | 9.0° | 0.4° |
| C22 | C29 | C28 | C4 | 171.4° | 179.3° |
| C22 | C29 | C28 | C2 | 179.2° | 179.7° |
| C22 | C29 | C4 | C7 | 179.1° | 179.8° |
| C22 | C29 | C4 | H4 | 0.9° | 0.5° |
| C25 | C26 | C27 | H26 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 3.8° | 0.0° |
| C25 | C26 | C27 | H27 | 176.2° | 180.0° |
| H25 | C25 | C26 | C27 | 176.7° | 180.0° |
| H25 | C25 | C26 | H26 | 3.3° | 0.0° |
| C26 | C27 | C28 | H27 | 180.0° | 180.0° |
| C26 | C27 | C28 | C29 | 6.8° | 0.2° |
| C26 | C27 | C28 | C2 | 177.0° | 180.0° |
| H26 | C26 | C27 | C28 | 176.2° | 180.0° |
| H26 | C26 | C27 | H27 | 3.8° | 0.0° |
| C27 | C28 | C29 | C2 | 170.3° | 179.8° |
| C27 | C28 | C29 | C4 | 179.6° | 179.7° |
| C27 | C28 | C2 | C6 | 178.5° | 180.0° |
| C27 | C28 | C2 | H2 | 1.5° | 0.0° |
| H27 | C27 | C28 | C29 | 173.3° | 179.8° |
| H27 | C27 | C28 | C2 | 3.0° | 0.0° |
| C29 | C28 | C2 | C6 | 8.1° | 0.1° |
| C29 | C28 | C2 | H2 | 171.9° | 179.8° |
| C28 | C29 | C4 | C7 | 7.7° | 0.5° |
| C28 | C29 | C4 | H4 | 172.3° | 179.8° |
| C2 | C28 | C29 | C4 | 9.3° | 0.4° |
| C28 | C2 | C6 | H2 | 180.0° | 179.9° |
| C28 | C2 | C6 | C7 | 5.2° | 0.1° |
| C28 | C2 | C6 | H6 | 174.8° | 180.0° |
| C29 | C4 | C7 | H4 | 180.0° | 179.7° |
| C29 | C4 | C7 | C6 | 4.8° | 0.3° |
| C29 | C4 | C7 | H7 | 175.2° | 179.7° |
| C2 | C6 | C7 | C4 | 3.6° | 0.0° |
| C2 | C6 | C7 | H6 | 180.0° | 179.9° |
| C2 | C6 | C7 | H7 | 176.4° | 180.0° |
| H2 | C2 | C6 | C7 | 174.8° | 180.0° |
| H2 | C2 | C6 | H6 | 5.2° | 0.1° |
| C4 | C7 | C6 | H7 | 180.0° | 180.0° |
| C4 | C7 | C6 | H6 | 176.4° | 180.0° |
| H4 | C4 | C7 | C6 | 175.2° | 180.0° |
| H4 | C4 | C7 | H7 | 4.8° | 0.0° |
| H6 | C6 | C7 | H7 | 3.6° | 0.0° |
