7PS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | N14 | sing | 1.46Å | 1.44Å | |
| N14 | C6 | sing | 1.35Å | 1.39Å | |
| O16 | C3 | doub | 1.22Å | 1.37Å | |
| C6 | O15 | doub | 1.21Å | 1.23Å | |
| C6 | C8 | sing | 1.51Å | 1.53Å | |
| C8 | S17 | sing | 1.81Å | 1.81Å | |
| C3 | N11 | sing | 1.35Å | 1.34Å | |
| C3 | C1 | sing | 1.41Å | 1.37Å | |
| N12 | C1 | sing | 1.36Å | 1.36Å | Aromatic |
| N12 | C5 | doub | 1.31Å | 1.37Å | Aromatic |
| N11 | C4 | sing | 1.36Å | 1.35Å | |
| C1 | C2 | doub | 1.40Å | 1.38Å | Aromatic |
| C5 | S17 | sing | 1.76Å | 1.75Å | |
| C5 | N10 | sing | 1.37Å | 1.32Å | Aromatic |
| C4 | N13 | sing | 1.37Å | 1.39Å | |
| C4 | N9 | doub | 1.31Å | 1.34Å | |
| C2 | N10 | sing | 1.37Å | 1.37Å | Aromatic |
| C2 | N9 | sing | 1.34Å | 1.34Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| N10 | H6 | sing | 0.97Å | 1.00Å | |
| N11 | H7 | sing | 0.97Å | 1.00Å | |
| N13 | H9 | sing | 0.97Å | 1.00Å | |
| N13 | H10 | sing | 0.97Å | 1.00Å | |
| N14 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | N14 | C6 | 123.7° | 120.0° |
| N14 | C7 | H1 | 109.5° | 109.5° |
| N14 | C7 | H2 | 109.5° | 109.5° |
| N14 | C7 | H3 | 109.4° | 109.5° |
| C7 | N14 | H11 | 118.1° | 120.0° |
| N14 | C6 | O15 | 124.7° | 120.0° |
| N14 | C6 | C8 | 109.5° | 120.0° |
| C6 | N14 | H11 | 118.2° | 120.1° |
| O16 | C3 | N11 | 119.5° | 120.8° |
| O16 | C3 | C1 | 123.0° | 120.8° |
| O15 | C6 | C8 | 125.8° | 120.0° |
| C6 | C8 | S17 | 114.1° | 109.5° |
| C6 | C8 | H4 | 108.3° | 109.5° |
| C6 | C8 | H5 | 108.3° | 109.5° |
| C8 | S17 | C5 | 108.5° | 100.0° |
| S17 | C8 | H4 | 108.3° | 109.5° |
| S17 | C8 | H5 | 108.3° | 109.5° |
| N11 | C3 | C1 | 117.5° | 118.4° |
| C3 | N11 | C4 | 118.9° | 120.3° |
| C3 | N11 | H7 | 120.5° | 119.8° |
| C3 | C1 | N12 | 134.4° | 133.9° |
| C3 | C1 | C2 | 120.5° | 118.6° |
| C1 | N12 | C5 | 107.0° | 109.2° |
| N12 | C1 | C2 | 105.1° | 107.5° |
| N12 | C5 | S17 | 123.2° | 125.2° |
| N12 | C5 | N10 | 112.3° | 109.6° |
| N11 | C4 | N13 | 117.3° | 119.1° |
| N11 | C4 | N9 | 126.8° | 121.9° |
| C4 | N11 | H7 | 120.5° | 119.9° |
| C1 | C2 | N10 | 111.2° | 106.2° |
| C1 | C2 | N9 | 122.7° | 119.7° |
| S17 | C5 | N10 | 124.5° | 125.2° |
| C5 | N10 | C2 | 104.4° | 107.5° |
| C5 | N10 | H6 | 127.8° | 126.3° |
| N13 | C4 | N9 | 116.0° | 119.0° |
| C4 | N13 | H9 | 120.0° | 120.0° |
| C4 | N13 | H10 | 120.0° | 120.0° |
| C4 | N9 | C2 | 113.7° | 121.1° |
| N10 | C2 | N9 | 126.1° | 134.0° |
| C2 | N10 | H6 | 127.8° | 126.2° |
| H1 | C7 | H2 | 109.5° | 109.5° |
| H1 | C7 | H3 | 109.5° | 109.4° |
| H2 | C7 | H3 | 109.5° | 109.4° |
| H4 | C8 | H5 | 109.5° | 109.4° |
| H9 | N13 | H10 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | N14 | C6 | H11 | 180.0° | 180.0° |
| C7 | N14 | C6 | O15 | 34.3° | 0.0° |
| C7 | N14 | C6 | C8 | 145.9° | 180.0° |
| N14 | C7 | H1 | H2 | 120.0° | 120.1° |
| N14 | C7 | H1 | H3 | 120.0° | 120.0° |
| N14 | C7 | H2 | H3 | 120.0° | 120.0° |
| N14 | C6 | O15 | C8 | 179.7° | 180.0° |
| N14 | C6 | C8 | S17 | 174.2° | 180.0° |
| C6 | N14 | C7 | H1 | 180.0° | 60.0° |
| C6 | N14 | C7 | H2 | 60.0° | 60.0° |
| C6 | N14 | C7 | H3 | 60.0° | 180.0° |
| N14 | C6 | C8 | H4 | 65.1° | 60.0° |
| N14 | C6 | C8 | H5 | 53.5° | 60.0° |
| O16 | C3 | N11 | C1 | 179.8° | 180.0° |
| O16 | C3 | C1 | N12 | 0.2° | 0.4° |
| O16 | C3 | N11 | C4 | 179.9° | 180.0° |
| O16 | C3 | C1 | C2 | 180.0° | 180.0° |
| O16 | C3 | N11 | H7 | 0.1° | 0.0° |
| O15 | C6 | C8 | S17 | 6.0° | 0.0° |
| O15 | C6 | C8 | H4 | 114.7° | 120.0° |
| O15 | C6 | C8 | H5 | 126.7° | 120.0° |
| O15 | C6 | N14 | H11 | 145.6° | 180.0° |
| C6 | C8 | S17 | H4 | 120.7° | 120.0° |
| C6 | C8 | S17 | H5 | 120.7° | 120.0° |
| C6 | C8 | S17 | C5 | 91.2° | 180.0° |
| C6 | C8 | H4 | H5 | 117.9° | 119.9° |
| C8 | C6 | N14 | H11 | 34.1° | 0.0° |
| C8 | S17 | C5 | N12 | 0.4° | 0.3° |
| C8 | S17 | C5 | N10 | 179.8° | 179.9° |
| S17 | C8 | H4 | H5 | 117.9° | 120.0° |
| N11 | C3 | C1 | N12 | 179.6° | 179.6° |
| C3 | N11 | C4 | H7 | 180.0° | 180.0° |
| N11 | C3 | C1 | C2 | 0.2° | 0.0° |
| C3 | N11 | C4 | N13 | 179.4° | 180.0° |
| C3 | N11 | C4 | N9 | 0.1° | 0.1° |
| C3 | C1 | N12 | C2 | 179.8° | 179.7° |
| C3 | C1 | N12 | C5 | 179.8° | 179.9° |
| C1 | C3 | N11 | C4 | 0.1° | 0.0° |
| C3 | C1 | C2 | N10 | 179.8° | 180.0° |
| C3 | C1 | C2 | N9 | 0.4° | 0.0° |
| C1 | C3 | N11 | H7 | 179.9° | 180.0° |
| C1 | N12 | C5 | S17 | 179.8° | 179.8° |
| C1 | N12 | C5 | N10 | 0.5° | 0.4° |
| N12 | C1 | C2 | N10 | 0.3° | 0.3° |
| N12 | C1 | C2 | N9 | 179.5° | 179.7° |
| C5 | N12 | C1 | C2 | 0.1° | 0.4° |
| N12 | C5 | S17 | N10 | 179.7° | 179.8° |
| N12 | C5 | N10 | C2 | 0.6° | 0.2° |
| N12 | C5 | N10 | H6 | 179.4° | 179.8° |
| N11 | C4 | N13 | N9 | 179.5° | 180.0° |
| N11 | C4 | N9 | C2 | 0.2° | 0.0° |
| N11 | C4 | N13 | H9 | 179.6° | 180.0° |
| N11 | C4 | N13 | H10 | 0.4° | 0.0° |
| C1 | C2 | N10 | C5 | 0.6° | 0.0° |
| C1 | C2 | N9 | C4 | 0.4° | 0.1° |
| C1 | C2 | N10 | N9 | 179.8° | 179.9° |
| C1 | C2 | N10 | H6 | 179.4° | 180.0° |
| S17 | C5 | N10 | C2 | 179.6° | 180.0° |
| C5 | S17 | C8 | H4 | 29.5° | 60.0° |
| C5 | S17 | C8 | H5 | 148.1° | 60.0° |
| S17 | C5 | N10 | H6 | 0.4° | 0.1° |
| C5 | N10 | C2 | H6 | 180.0° | 180.0° |
| C5 | N10 | C2 | N9 | 179.2° | 179.9° |
| N13 | C4 | N9 | C2 | 179.3° | 180.0° |
| N13 | C4 | N11 | H7 | 0.6° | 0.0° |
| C4 | N13 | H9 | H10 | 180.0° | 180.0° |
| C4 | N9 | C2 | N10 | 179.9° | 180.0° |
| N9 | C4 | N11 | H7 | 179.9° | 180.0° |
| N9 | C4 | N13 | H9 | 0.0° | 0.0° |
| N9 | C4 | N13 | H10 | 180.0° | 180.0° |
| N9 | C2 | N10 | H6 | 0.8° | 0.1° |
| H1 | C7 | H2 | H3 | 120.0° | 119.9° |
| H1 | C7 | N14 | H11 | 0.0° | 120.0° |
| H2 | C7 | N14 | H11 | 120.0° | 120.0° |
| H3 | C7 | N14 | H11 | 120.0° | 0.0° |
