90J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S13 | C13 | sing | 1.81Å | 1.83Å | |
| N1 | N2 | sing | 1.40Å | 1.46Å | Aromatic |
| N1 | C5 | doub | 1.31Å | 1.52Å | Aromatic |
| N5 | C5 | sing | 1.40Å | 1.47Å | |
| N5 | C12 | sing | 1.35Å | 1.39Å | |
| C13 | C12 | sing | 1.51Å | 1.52Å | |
| N2 | C3 | sing | 1.35Å | 1.34Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.36Å | Aromatic |
| C12 | O12 | doub | 1.21Å | 1.23Å | |
| C3 | C4 | doub | 1.36Å | 1.52Å | Aromatic |
| C4 | C6 | sing | 1.48Å | 1.46Å | |
| C11 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.41Å | Aromatic |
| C10 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.41Å | Aromatic |
| C9 | F9 | sing | 1.35Å | 1.31Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| S13 | H6 | sing | 1.34Å | 1.30Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| N5 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S13 | C13 | C12 | 112.1° | 109.5° |
| C13 | S13 | H6 | 102.0° | 103.0° |
| S13 | C13 | H8 | 108.8° | 109.5° |
| S13 | C13 | H9 | 108.8° | 109.5° |
| N2 | N1 | C5 | 104.2° | 108.4° |
| N1 | N2 | C3 | 109.7° | 108.3° |
| N1 | N2 | H7 | 125.1° | 125.8° |
| N1 | C5 | N5 | 119.6° | 125.9° |
| N1 | C5 | C4 | 109.8° | 108.0° |
| C5 | N5 | C12 | 122.9° | 120.0° |
| N5 | C5 | C4 | 130.6° | 126.1° |
| C5 | N5 | H10 | 118.5° | 120.0° |
| N5 | C12 | C13 | 114.8° | 120.0° |
| N5 | C12 | O12 | 120.3° | 120.0° |
| C12 | N5 | H10 | 118.6° | 120.0° |
| C13 | C12 | O12 | 123.9° | 120.0° |
| C12 | C13 | H8 | 108.8° | 109.4° |
| C12 | C13 | H9 | 108.8° | 109.4° |
| N2 | C3 | C4 | 110.4° | 107.7° |
| N2 | C3 | H1 | 124.8° | 126.2° |
| C3 | N2 | H7 | 125.1° | 125.8° |
| C5 | C4 | C3 | 105.7° | 107.5° |
| C5 | C4 | C6 | 129.0° | 126.3° |
| C3 | C4 | C6 | 125.3° | 126.2° |
| C4 | C3 | H1 | 124.8° | 126.1° |
| C4 | C6 | C11 | 122.1° | 120.1° |
| C4 | C6 | C7 | 119.0° | 120.1° |
| C6 | C11 | C10 | 121.2° | 119.9° |
| C11 | C6 | C7 | 118.8° | 119.8° |
| C6 | C11 | H5 | 119.4° | 120.1° |
| C11 | C10 | C9 | 119.1° | 120.1° |
| C11 | C10 | H4 | 120.5° | 120.0° |
| C10 | C11 | H5 | 119.4° | 120.0° |
| C6 | C7 | C8 | 121.0° | 119.9° |
| C6 | C7 | H2 | 119.5° | 120.0° |
| C10 | C9 | C8 | 120.8° | 120.2° |
| C10 | C9 | F9 | 119.0° | 119.9° |
| C9 | C10 | H4 | 120.4° | 119.9° |
| C7 | C8 | C9 | 119.0° | 120.1° |
| C8 | C7 | H2 | 119.5° | 120.1° |
| C7 | C8 | H3 | 120.5° | 120.0° |
| C8 | C9 | F9 | 120.1° | 119.9° |
| C9 | C8 | H3 | 120.5° | 119.9° |
| H8 | C13 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S13 | C13 | C12 | N5 | 27.9° | 180.0° |
| S13 | C13 | C12 | H8 | 120.4° | 120.0° |
| S13 | C13 | C12 | H9 | 120.4° | 120.0° |
| S13 | C13 | C12 | O12 | 140.8° | 0.0° |
| S13 | C13 | H8 | H9 | 118.8° | 120.1° |
| N2 | N1 | C5 | N5 | 177.0° | 179.7° |
| N1 | N2 | C3 | H7 | 180.0° | 179.6° |
| N2 | N1 | C5 | C4 | 4.4° | 0.2° |
| N1 | N2 | C3 | C4 | 2.8° | 0.4° |
| N1 | N2 | C3 | H1 | 177.1° | 179.8° |
| N1 | C5 | N5 | C4 | 178.3° | 180.0° |
| N1 | C5 | N5 | C12 | 109.8° | 0.0° |
| C5 | N1 | N2 | C3 | 4.3° | 0.4° |
| N1 | C5 | C4 | C3 | 2.8° | 0.0° |
| N1 | C5 | C4 | C6 | 178.3° | 180.0° |
| C5 | N1 | N2 | H7 | 175.7° | 180.0° |
| N1 | C5 | N5 | H10 | 70.2° | 180.0° |
| C5 | N5 | C12 | H10 | 180.0° | 179.9° |
| C5 | N5 | C12 | C13 | 173.6° | 180.0° |
| C5 | N5 | C12 | O12 | 4.5° | 0.0° |
| N5 | C5 | C4 | C3 | 178.8° | 180.0° |
| N5 | C5 | C4 | C6 | 0.1° | 0.0° |
| N5 | C12 | C13 | O12 | 168.7° | 180.0° |
| C12 | N5 | C5 | C4 | 68.5° | 180.0° |
| N5 | C12 | C13 | H8 | 92.5° | 60.0° |
| N5 | C12 | C13 | H9 | 148.3° | 60.0° |
| C12 | C13 | S13 | H6 | 180.0° | 180.0° |
| C12 | C13 | H8 | H9 | 118.8° | 119.9° |
| C13 | C12 | N5 | H10 | 6.4° | 0.1° |
| N2 | C3 | C4 | C5 | 0.0° | 0.2° |
| N2 | C3 | C4 | H1 | 180.0° | 179.8° |
| N2 | C3 | C4 | C6 | 179.0° | 179.7° |
| C5 | C4 | C3 | C6 | 179.0° | 180.0° |
| C5 | C4 | C6 | C11 | 32.9° | 50.2° |
| C5 | C4 | C6 | C7 | 149.4° | 130.0° |
| C5 | C4 | C3 | H1 | 180.0° | 180.0° |
| C4 | C5 | N5 | H10 | 111.5° | 0.1° |
| O12 | C12 | C13 | H8 | 98.8° | 120.0° |
| O12 | C12 | C13 | H9 | 20.4° | 120.0° |
| O12 | C12 | N5 | H10 | 175.5° | 179.9° |
| C3 | C4 | C6 | C11 | 145.9° | 129.8° |
| C3 | C4 | C6 | C7 | 31.8° | 50.1° |
| C4 | C3 | N2 | H7 | 177.1° | 180.0° |
| C4 | C6 | C11 | C7 | 177.8° | 179.8° |
| C4 | C6 | C11 | C10 | 177.8° | 179.8° |
| C4 | C6 | C7 | C8 | 177.0° | 180.0° |
| C6 | C4 | C3 | H1 | 1.0° | 0.1° |
| C4 | C6 | C7 | H2 | 3.0° | 0.1° |
| C4 | C6 | C11 | H5 | 2.2° | 0.1° |
| C6 | C11 | C10 | H5 | 180.0° | 179.8° |
| C6 | C11 | C10 | C9 | 0.5° | 0.4° |
| C11 | C6 | C7 | C8 | 0.8° | 0.2° |
| C11 | C6 | C7 | H2 | 179.2° | 179.8° |
| C6 | C11 | C10 | H4 | 179.5° | 179.7° |
| C10 | C11 | C6 | C7 | 0.0° | 0.4° |
| C11 | C10 | C9 | H4 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 0.2° | 0.2° |
| C11 | C10 | C9 | F9 | 177.9° | 179.8° |
| C6 | C7 | C8 | H2 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 1.1° | 0.0° |
| C6 | C7 | C8 | H3 | 178.9° | 180.0° |
| C7 | C6 | C11 | H5 | 180.0° | 179.8° |
| C10 | C9 | C8 | C7 | 0.6° | 0.0° |
| C10 | C9 | C8 | F9 | 178.1° | 179.9° |
| C10 | C9 | C8 | H3 | 179.4° | 180.0° |
| C9 | C10 | C11 | H5 | 179.5° | 179.7° |
| C7 | C8 | C9 | H3 | 180.0° | 180.0° |
| C7 | C8 | C9 | F9 | 178.7° | 179.9° |
| C9 | C8 | C7 | H2 | 178.9° | 180.0° |
| C8 | C9 | C10 | H4 | 179.8° | 179.9° |
| F9 | C9 | C8 | H3 | 1.3° | 0.0° |
| F9 | C9 | C10 | H4 | 2.1° | 0.0° |
| H1 | C3 | N2 | H7 | 2.9° | 0.2° |
| H2 | C7 | C8 | H3 | 1.1° | 0.1° |
| H4 | C10 | C11 | H5 | 0.5° | 0.1° |
| H6 | S13 | C13 | H8 | 59.6° | 60.0° |
| H6 | S13 | C13 | H9 | 59.6° | 60.1° |
