Q7S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | N1 | sing | 1.47Å | 1.46Å | |
| O1 | C7 | sing | 1.43Å | 1.42Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| O2 | C8 | doub | 1.22Å | 1.23Å | |
| N2 | C8 | sing | 1.34Å | 1.37Å | |
| N2 | C4 | sing | 1.37Å | 1.36Å | |
| N1 | C4 | sing | 1.36Å | 1.36Å | |
| C8 | N3 | sing | 1.34Å | 1.37Å | |
| C4 | C3 | doub | 1.41Å | 1.41Å | |
| N3 | C9 | sing | 1.35Å | 1.38Å | |
| C3 | N | sing | 1.34Å | 1.39Å | |
| C3 | C9 | sing | 1.47Å | 1.44Å | |
| N | C2 | doub | 1.31Å | 1.29Å | |
| C9 | O3 | doub | 1.22Å | 1.22Å | |
| C | C1 | sing | 1.51Å | 1.50Å | |
| C2 | C1 | sing | 1.41Å | 1.49Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| N3 | H15 | sing | 0.97Å | 1.00Å | |
| O1 | H16 | sing | 0.97Å | 0.95Å | |
| C1 | O4 | doub | 1.21Å | 1.43Å | |
| N2 | H1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | N1 | 113.1° | 109.4° |
| C5 | C6 | C7 | 113.1° | 109.4° |
| C6 | C5 | H5 | 108.6° | 109.4° |
| C6 | C5 | H6 | 108.6° | 109.5° |
| C5 | C6 | H12 | 108.6° | 109.6° |
| C5 | C6 | H13 | 108.6° | 109.5° |
| C5 | N1 | C4 | 120.9° | 120.0° |
| N1 | C5 | H5 | 108.5° | 109.5° |
| N1 | C5 | H6 | 108.5° | 109.5° |
| C5 | N1 | H14 | 106.5° | 120.0° |
| O1 | C7 | C6 | 115.0° | 109.5° |
| O1 | C7 | H7 | 108.1° | 109.5° |
| O1 | C7 | H8 | 108.0° | 109.4° |
| C7 | O1 | H16 | 109.5° | 114.0° |
| C6 | C7 | H7 | 108.0° | 109.5° |
| C6 | C7 | H8 | 108.1° | 109.5° |
| C7 | C6 | H12 | 108.6° | 109.5° |
| C7 | C6 | H13 | 108.6° | 109.4° |
| O2 | C8 | N2 | 122.1° | 118.7° |
| O2 | C8 | N3 | 122.0° | 118.7° |
| C8 | N2 | C4 | 123.6° | 121.3° |
| N2 | C8 | N3 | 115.9° | 122.5° |
| C8 | N2 | H1 | 118.2° | 119.4° |
| N2 | C4 | N1 | 117.4° | 120.5° |
| N2 | C4 | C3 | 118.8° | 118.9° |
| C4 | N2 | H1 | 118.2° | 119.4° |
| N1 | C4 | C3 | 123.7° | 120.6° |
| C4 | N1 | H14 | 106.5° | 120.0° |
| C8 | N3 | C9 | 126.9° | 120.9° |
| C8 | N3 | H15 | 116.6° | 119.6° |
| C4 | C3 | N | 114.8° | 121.1° |
| C4 | C3 | C9 | 120.5° | 117.8° |
| N3 | C9 | C3 | 114.2° | 118.6° |
| N3 | C9 | O3 | 119.3° | 120.7° |
| C9 | N3 | H15 | 116.6° | 119.5° |
| N | C3 | C9 | 124.7° | 121.1° |
| C3 | N | C2 | 120.1° | 120.0° |
| C3 | C9 | O3 | 126.4° | 120.7° |
| N | C2 | C1 | 117.4° | 120.0° |
| N | C2 | H3 | 121.3° | 120.0° |
| C | C1 | C2 | 116.2° | 120.0° |
| C1 | C | H9 | 109.5° | 109.5° |
| C1 | C | H10 | 109.5° | 109.5° |
| C1 | C | H11 | 109.4° | 109.5° |
| C | C1 | O4 | 106.3° | 120.0° |
| C1 | C2 | H3 | 121.3° | 120.0° |
| C2 | C1 | O4 | 134.5° | 120.0° |
| H5 | C5 | H6 | 109.4° | 109.5° |
| H7 | C7 | H8 | 109.5° | 109.5° |
| H9 | C | H10 | 109.5° | 109.4° |
| H9 | C | H11 | 109.5° | 109.5° |
| H10 | C | H11 | 109.5° | 109.4° |
| H12 | C6 | H13 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | N1 | H5 | 120.6° | 119.9° |
| C6 | C5 | N1 | H6 | 120.6° | 120.0° |
| C5 | C6 | C7 | O1 | 55.1° | 180.0° |
| C5 | C6 | C7 | H12 | 120.5° | 120.1° |
| C5 | C6 | C7 | H13 | 120.5° | 119.9° |
| C6 | C5 | N1 | C4 | 106.5° | 180.0° |
| C6 | C5 | H5 | H6 | 118.3° | 120.0° |
| C5 | C6 | C7 | H7 | 175.9° | 60.0° |
| C5 | C6 | C7 | H8 | 65.7° | 60.1° |
| C5 | C6 | H12 | H13 | 118.3° | 120.0° |
| C6 | C5 | N1 | H14 | 131.9° | 0.0° |
| N1 | C5 | C6 | C7 | 67.9° | 180.0° |
| C5 | N1 | C4 | N2 | 28.3° | 0.0° |
| C5 | N1 | C4 | H14 | 121.6° | 180.0° |
| C5 | N1 | C4 | C3 | 154.2° | 180.0° |
| N1 | C5 | H5 | H6 | 118.3° | 120.1° |
| N1 | C5 | C6 | H12 | 52.7° | 60.0° |
| N1 | C5 | C6 | H13 | 171.6° | 60.1° |
| O1 | C7 | C6 | H7 | 120.8° | 120.0° |
| O1 | C7 | C6 | H8 | 120.8° | 119.9° |
| O1 | C7 | H7 | H8 | 117.4° | 119.9° |
| O1 | C7 | C6 | H12 | 175.6° | 59.9° |
| O1 | C7 | C6 | H13 | 65.5° | 60.0° |
| C7 | C6 | C5 | H5 | 52.7° | 60.0° |
| C7 | C6 | C5 | H6 | 171.6° | 60.0° |
| C6 | C7 | H7 | H8 | 117.5° | 120.0° |
| C7 | C6 | H12 | H13 | 118.4° | 119.9° |
| C6 | C7 | O1 | H16 | 180.0° | 180.0° |
| O2 | C8 | N2 | N3 | 178.8° | 179.7° |
| O2 | C8 | N2 | C4 | 178.0° | 180.0° |
| O2 | C8 | N3 | C9 | 178.2° | 180.0° |
| O2 | C8 | N3 | H15 | 1.8° | 0.2° |
| O2 | C8 | N2 | H1 | 1.9° | 0.3° |
| C8 | N2 | C4 | H1 | 180.0° | 179.7° |
| C8 | N2 | C4 | N1 | 176.1° | 180.0° |
| C8 | N2 | C4 | C3 | 1.6° | 0.0° |
| N2 | C8 | N3 | C9 | 0.6° | 0.3° |
| N2 | C8 | N3 | H15 | 179.5° | 180.0° |
| N2 | C4 | N1 | C3 | 177.5° | 180.0° |
| C4 | N2 | C8 | N3 | 0.7° | 0.3° |
| N2 | C4 | C3 | N | 177.5° | 180.0° |
| N2 | C4 | C3 | C9 | 2.2° | 0.3° |
| N2 | C4 | N1 | H14 | 149.9° | 180.0° |
| N1 | C4 | C3 | N | 5.0° | 0.0° |
| N1 | C4 | C3 | C9 | 175.3° | 179.7° |
| C4 | N1 | C5 | H5 | 14.1° | 60.0° |
| C4 | N1 | C5 | H6 | 132.9° | 60.0° |
| N1 | C4 | N2 | H1 | 3.9° | 0.3° |
| C8 | N3 | C9 | H15 | 180.0° | 179.8° |
| C8 | N3 | C9 | C3 | 1.2° | 0.0° |
| C8 | N3 | C9 | O3 | 176.6° | 180.0° |
| N3 | C8 | N2 | H1 | 179.3° | 180.0° |
| C4 | C3 | C9 | N3 | 2.0° | 0.3° |
| C4 | C3 | N | C9 | 179.7° | 179.7° |
| C4 | C3 | N | C2 | 177.5° | 131.9° |
| C4 | C3 | C9 | O3 | 175.6° | 179.8° |
| C3 | C4 | N1 | H14 | 32.6° | 0.0° |
| C3 | C4 | N2 | H1 | 178.4° | 179.7° |
| N3 | C9 | C3 | N | 177.7° | 180.0° |
| N3 | C9 | C3 | O3 | 177.6° | 180.0° |
| N | C3 | C9 | O3 | 4.6° | 0.0° |
| C3 | N | C2 | C1 | 179.6° | 175.1° |
| C3 | N | C2 | H3 | 0.5° | 4.9° |
| C9 | C3 | N | C2 | 2.8° | 48.4° |
| C3 | C9 | N3 | H15 | 178.8° | 179.8° |
| N | C2 | C1 | C | 13.3° | 179.8° |
| N | C2 | C1 | H3 | 180.0° | 180.0° |
| N | C2 | C1 | O4 | 170.6° | 0.1° |
| O3 | C9 | N3 | H15 | 3.4° | 0.2° |
| C | C1 | C2 | O4 | 157.3° | 179.8° |
| C | C1 | C2 | H3 | 166.7° | 0.2° |
| C1 | C | H9 | H10 | 120.0° | 120.0° |
| C1 | C | H9 | H11 | 120.0° | 120.0° |
| C1 | C | H10 | H11 | 120.0° | 120.0° |
| C2 | C1 | C | H9 | 163.3° | 90.2° |
| C2 | C1 | C | H10 | 43.3° | 29.8° |
| C2 | C1 | C | H11 | 76.7° | 149.8° |
| H3 | C2 | C1 | O4 | 9.4° | 180.0° |
| H5 | C5 | C6 | H12 | 173.2° | 60.0° |
| H5 | C5 | C6 | H13 | 67.9° | 180.0° |
| H5 | C5 | N1 | H14 | 107.5° | 120.0° |
| H6 | C5 | C6 | H12 | 67.9° | 180.0° |
| H6 | C5 | C6 | H13 | 51.0° | 60.0° |
| H6 | C5 | N1 | H14 | 11.3° | 120.0° |
| H7 | C7 | C6 | H12 | 63.5° | 179.9° |
| H7 | C7 | C6 | H13 | 55.4° | 60.0° |
| H7 | C7 | O1 | H16 | 59.2° | 60.0° |
| H8 | C7 | C6 | H12 | 54.8° | 60.0° |
| H8 | C7 | C6 | H13 | 173.7° | 180.0° |
| H8 | C7 | O1 | H16 | 59.1° | 60.0° |
| H9 | C | H10 | H11 | 120.0° | 119.9° |
| H9 | C | C1 | O4 | 0.0° | 89.9° |
| H10 | C | C1 | O4 | 120.0° | 150.0° |
| H11 | C | C1 | O4 | 120.0° | 30.1° |
