1SF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O8 | N7 | sing | 1.22Å | 1.24Å | |
| O9 | N7 | doub | 1.22Å | 1.23Å | |
| N7 | C5 | sing | 1.48Å | 1.44Å | |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| O17 | C16 | doub | 1.22Å | 1.22Å | |
| C4 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | N15 | sing | 1.34Å | 1.38Å | |
| C16 | N10 | sing | 1.34Å | 1.39Å | |
| C3 | N10 | sing | 1.40Å | 1.41Å | |
| C3 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| N15 | C13 | sing | 1.35Å | 1.38Å | |
| N10 | C11 | sing | 1.46Å | 1.44Å | |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| C13 | O14 | doub | 1.21Å | 1.22Å | |
| C13 | C12 | sing | 1.51Å | 1.50Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| N15 | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O8 | N7 | O9 | 125.7° | 120.0° |
| O8 | N7 | C5 | 118.5° | 120.0° |
| O9 | N7 | C5 | 115.7° | 120.0° |
| N7 | C5 | C4 | 120.1° | 120.0° |
| N7 | C5 | C6 | 117.3° | 120.0° |
| C4 | C5 | C6 | 122.6° | 120.1° |
| C5 | C4 | C3 | 118.2° | 119.9° |
| C5 | C4 | H3 | 120.9° | 120.1° |
| C5 | C6 | C1 | 118.5° | 120.2° |
| C5 | C6 | H4 | 120.8° | 119.9° |
| O17 | C16 | N15 | 121.3° | 119.2° |
| O17 | C16 | N10 | 124.1° | 119.1° |
| C4 | C3 | N10 | 121.0° | 120.0° |
| C4 | C3 | C2 | 119.9° | 119.9° |
| C3 | C4 | H3 | 120.9° | 120.0° |
| C6 | C1 | C2 | 119.9° | 120.0° |
| C6 | C1 | H1 | 120.1° | 120.0° |
| C1 | C6 | H4 | 120.7° | 119.9° |
| N15 | C16 | N10 | 114.7° | 121.7° |
| C16 | N15 | C13 | 126.9° | 120.9° |
| C16 | N15 | H9 | 116.6° | 119.6° |
| C16 | N10 | C3 | 121.9° | 119.6° |
| C16 | N10 | C11 | 120.3° | 120.9° |
| N10 | C3 | C2 | 119.1° | 120.1° |
| C3 | N10 | C11 | 115.5° | 119.5° |
| C3 | C2 | C1 | 120.9° | 119.9° |
| C3 | C2 | H2 | 119.5° | 120.0° |
| N15 | C13 | O14 | 124.1° | 120.0° |
| N15 | C13 | C12 | 115.0° | 120.0° |
| C13 | N15 | H9 | 116.5° | 119.5° |
| N10 | C11 | C12 | 109.6° | 109.6° |
| N10 | C11 | H5 | 109.4° | 109.5° |
| N10 | C11 | H6 | 109.4° | 109.4° |
| C2 | C1 | H1 | 120.1° | 120.0° |
| C1 | C2 | H2 | 119.6° | 120.0° |
| C11 | C12 | C13 | 109.1° | 109.2° |
| C12 | C11 | H5 | 109.5° | 109.4° |
| C12 | C11 | H6 | 109.5° | 109.5° |
| C11 | C12 | H7 | 109.6° | 109.5° |
| C11 | C12 | H8 | 109.6° | 109.5° |
| O14 | C13 | C12 | 121.0° | 120.0° |
| C13 | C12 | H7 | 109.6° | 109.5° |
| C13 | C12 | H8 | 109.6° | 109.5° |
| H5 | C11 | H6 | 109.5° | 109.4° |
| H7 | C12 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O8 | N7 | O9 | C5 | 179.9° | 180.0° |
| O8 | N7 | C5 | C4 | 17.6° | 0.0° |
| O8 | N7 | C5 | C6 | 162.3° | 179.7° |
| O9 | N7 | C5 | C4 | 162.5° | 180.0° |
| O9 | N7 | C5 | C6 | 17.6° | 0.3° |
| N7 | C5 | C4 | C6 | 179.9° | 179.7° |
| N7 | C5 | C4 | C3 | 179.8° | 180.0° |
| N7 | C5 | C6 | C1 | 179.9° | 179.7° |
| N7 | C5 | C4 | H3 | 0.2° | 0.1° |
| N7 | C5 | C6 | H4 | 0.1° | 0.3° |
| C5 | C4 | C3 | H3 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 0.0° | 0.6° |
| C5 | C4 | C3 | N10 | 179.8° | 180.0° |
| C5 | C4 | C3 | C2 | 0.3° | 0.0° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.3° | 0.3° |
| C5 | C6 | C1 | H4 | 180.0° | 179.4° |
| C5 | C6 | C1 | C2 | 0.4° | 0.6° |
| C5 | C6 | C1 | H1 | 179.6° | 179.8° |
| C6 | C5 | C4 | H3 | 179.7° | 179.8° |
| O17 | C16 | N15 | N10 | 179.9° | 179.4° |
| O17 | C16 | N10 | C3 | 0.6° | 6.0° |
| O17 | C16 | N15 | C13 | 177.5° | 167.9° |
| O17 | C16 | N10 | C11 | 161.3° | 174.3° |
| O17 | C16 | N15 | H9 | 2.5° | 11.8° |
| C4 | C3 | N10 | C16 | 49.2° | 112.8° |
| C4 | C3 | N10 | C2 | 179.6° | 180.0° |
| C4 | C3 | N10 | C11 | 113.5° | 67.5° |
| C4 | C3 | C2 | C1 | 0.0° | 0.0° |
| C4 | C3 | C2 | H2 | 179.9° | 180.0° |
| C6 | C1 | C2 | C3 | 0.4° | 0.3° |
| C6 | C1 | C2 | H1 | 180.0° | 179.7° |
| C6 | C1 | C2 | H2 | 179.6° | 179.7° |
| N15 | C16 | N10 | C3 | 179.5° | 174.6° |
| C16 | N15 | C13 | H9 | 180.0° | 179.7° |
| N15 | C16 | N10 | C11 | 18.6° | 5.1° |
| C16 | N15 | C13 | O14 | 171.8° | 175.8° |
| C16 | N15 | C13 | C12 | 8.8° | 4.1° |
| C16 | N10 | C3 | C11 | 162.8° | 179.7° |
| C16 | N10 | C3 | C2 | 131.2° | 67.2° |
| N10 | C16 | N15 | C13 | 2.6° | 12.6° |
| C16 | N10 | C11 | C12 | 48.4° | 35.6° |
| C16 | N10 | C11 | H5 | 168.4° | 84.5° |
| C16 | N10 | C11 | H6 | 71.6° | 155.6° |
| N10 | C16 | N15 | H9 | 177.4° | 167.7° |
| N10 | C3 | C2 | C1 | 179.5° | 180.0° |
| C3 | N10 | C11 | C12 | 148.5° | 144.1° |
| N10 | C3 | C2 | H2 | 0.5° | 0.0° |
| N10 | C3 | C4 | H3 | 0.2° | 0.1° |
| C3 | N10 | C11 | H5 | 28.5° | 95.9° |
| C3 | N10 | C11 | H6 | 91.4° | 24.0° |
| C2 | C3 | N10 | C11 | 66.0° | 112.5° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | H1 | 179.6° | 180.0° |
| C2 | C3 | C4 | H3 | 179.7° | 179.9° |
| N15 | C13 | C12 | C11 | 37.5° | 34.2° |
| N15 | C13 | O14 | C12 | 179.3° | 179.9° |
| N15 | C13 | C12 | H7 | 82.4° | 154.1° |
| N15 | C13 | C12 | H8 | 157.5° | 85.8° |
| N10 | C11 | C12 | H5 | 120.0° | 120.1° |
| N10 | C11 | C12 | H6 | 120.0° | 120.0° |
| N10 | C11 | C12 | C13 | 55.3° | 46.7° |
| N10 | C11 | H5 | H6 | 119.9° | 119.9° |
| N10 | C11 | C12 | H7 | 64.6° | 166.6° |
| N10 | C11 | C12 | H8 | 175.3° | 73.3° |
| C2 | C1 | C6 | H4 | 179.7° | 180.0° |
| C11 | C12 | C13 | O14 | 143.1° | 145.8° |
| C11 | C12 | C13 | H7 | 119.9° | 119.9° |
| C11 | C12 | C13 | H8 | 120.0° | 119.9° |
| C12 | C11 | H5 | H6 | 120.0° | 120.0° |
| C11 | C12 | H7 | H8 | 120.2° | 120.1° |
| O14 | C13 | C12 | H7 | 97.0° | 25.8° |
| O14 | C13 | C12 | H8 | 23.1° | 94.3° |
| O14 | C13 | N15 | H9 | 8.2° | 4.4° |
| C13 | C12 | C11 | H5 | 175.3° | 73.4° |
| C13 | C12 | C11 | H6 | 64.7° | 166.7° |
| C13 | C12 | H7 | H8 | 120.2° | 120.1° |
| C12 | C13 | N15 | H9 | 171.1° | 175.6° |
| H1 | C1 | C2 | H2 | 0.4° | 0.1° |
| H1 | C1 | C6 | H4 | 0.3° | 0.3° |
| H5 | C11 | C12 | H7 | 55.4° | 46.6° |
| H5 | C11 | C12 | H8 | 64.7° | 166.7° |
| H6 | C11 | C12 | H7 | 175.4° | 73.3° |
| H6 | C11 | C12 | H8 | 55.3° | 46.8° |
