N5S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | sing | 1.51Å | 1.43Å | |
| O3 | C11 | sing | 1.34Å | 1.38Å | Aromatic |
| O3 | N2 | sing | 1.21Å | 1.36Å | Aromatic |
| C11 | C10 | doub | 1.35Å | 1.37Å | Aromatic |
| N2 | C9 | doub | 1.31Å | 1.35Å | Aromatic |
| C10 | C9 | sing | 1.42Å | 1.46Å | Aromatic |
| C9 | N1 | sing | 1.40Å | 1.36Å | |
| N1 | C8 | sing | 1.35Å | 1.41Å | |
| O2 | C8 | doub | 1.22Å | 1.27Å | |
| C8 | N | sing | 1.35Å | 1.38Å | |
| N | C7 | sing | 1.47Å | 1.43Å | |
| C7 | C6 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.41Å | 1.41Å | Aromatic |
| C2 | C1 | doub | 1.35Å | 1.34Å | Aromatic |
| C3 | C4 | doub | 1.35Å | 1.34Å | Aromatic |
| C6 | C5 | sing | 1.53Å | 1.57Å | |
| C1 | C | sing | 1.51Å | 1.36Å | |
| C1 | O | sing | 1.34Å | 1.24Å | Aromatic |
| C4 | O | sing | 1.34Å | 1.32Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.39Å | |
| C5 | O1 | sing | 1.43Å | 1.40Å | |
| C5 | C13 | sing | 1.53Å | 1.66Å | |
| F1 | C13 | sing | 1.40Å | 1.40Å | |
| C13 | F | sing | 1.40Å | 1.35Å | |
| C13 | F2 | sing | 1.40Å | 1.35Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.08Å | 1.08Å | |
| C3 | H15 | sing | 1.08Å | 1.08Å | |
| O1 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | O3 | 115.8° | 126.7° |
| C12 | C11 | C10 | 134.3° | 126.7° |
| C11 | C12 | H11 | 109.5° | 109.4° |
| C11 | C12 | H12 | 109.5° | 109.5° |
| C11 | C12 | H13 | 109.4° | 109.4° |
| C11 | O3 | N2 | 109.8° | 111.7° |
| O3 | C11 | C10 | 109.8° | 106.7° |
| O3 | N2 | C9 | 106.7° | 111.4° |
| C11 | C10 | C9 | 103.4° | 103.9° |
| C11 | C10 | H6 | 128.3° | 128.0° |
| N2 | C9 | C10 | 110.3° | 106.3° |
| N2 | C9 | N1 | 119.3° | 126.9° |
| C10 | C9 | N1 | 130.4° | 126.9° |
| C9 | C10 | H6 | 128.3° | 128.0° |
| C9 | N1 | C8 | 121.9° | 120.0° |
| C9 | N1 | H1 | 119.1° | 120.0° |
| N1 | C8 | O2 | 125.7° | 120.0° |
| N1 | C8 | N | 111.0° | 120.0° |
| C8 | N1 | H1 | 119.1° | 120.0° |
| O2 | C8 | N | 123.2° | 120.0° |
| C8 | N | C7 | 120.6° | 120.0° |
| C8 | N | H7 | 119.7° | 120.0° |
| N | C7 | C6 | 118.0° | 109.5° |
| N | C7 | H4 | 107.3° | 109.4° |
| N | C7 | H5 | 107.3° | 109.5° |
| C7 | N | H7 | 119.7° | 120.0° |
| C7 | C6 | C5 | 107.1° | 109.5° |
| C7 | C6 | H2 | 110.1° | 109.5° |
| C7 | C6 | H3 | 110.1° | 109.5° |
| C6 | C7 | H4 | 107.3° | 109.5° |
| C6 | C7 | H5 | 107.3° | 109.5° |
| C3 | C2 | C1 | 104.3° | 106.8° |
| C2 | C3 | C4 | 102.1° | 106.9° |
| C3 | C2 | H14 | 127.8° | 126.6° |
| C2 | C3 | H15 | 128.9° | 126.6° |
| C2 | C1 | C | 137.8° | 125.7° |
| C2 | C1 | O | 114.9° | 108.4° |
| C1 | C2 | H14 | 127.9° | 126.6° |
| C3 | C4 | O | 114.0° | 108.4° |
| C3 | C4 | C5 | 135.8° | 125.8° |
| C4 | C3 | H15 | 129.0° | 126.6° |
| C6 | C5 | C4 | 109.8° | 109.4° |
| C6 | C5 | O1 | 119.4° | 109.4° |
| C6 | C5 | C13 | 109.1° | 109.5° |
| C5 | C6 | H2 | 110.1° | 109.4° |
| C5 | C6 | H3 | 110.0° | 109.4° |
| C | C1 | O | 106.7° | 125.8° |
| C1 | C | H8 | 109.5° | 109.4° |
| C1 | C | H9 | 109.5° | 109.4° |
| C1 | C | H10 | 109.5° | 109.5° |
| C1 | O | C4 | 104.5° | 109.5° |
| O | C4 | C5 | 110.2° | 125.8° |
| C4 | C5 | O1 | 96.5° | 109.5° |
| C4 | C5 | C13 | 107.0° | 109.5° |
| O1 | C5 | C13 | 113.5° | 109.5° |
| C5 | O1 | H16 | 109.5° | 114.0° |
| C5 | C13 | F1 | 116.4° | 109.5° |
| C5 | C13 | F | 110.0° | 109.5° |
| C5 | C13 | F2 | 116.6° | 109.5° |
| F1 | C13 | F | 109.2° | 109.4° |
| F1 | C13 | F2 | 100.2° | 109.5° |
| F | C13 | F2 | 103.2° | 109.5° |
| H2 | C6 | H3 | 109.5° | 109.5° |
| H4 | C7 | H5 | 109.4° | 109.5° |
| H8 | C | H9 | 109.4° | 109.5° |
| H8 | C | H10 | 109.5° | 109.5° |
| H9 | C | H10 | 109.5° | 109.5° |
| H11 | C12 | H12 | 109.5° | 109.5° |
| H11 | C12 | H13 | 109.5° | 109.5° |
| H12 | C12 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | O3 | C10 | 177.4° | 180.0° |
| C12 | C11 | O3 | N2 | 176.4° | 179.8° |
| C12 | C11 | C10 | C9 | 176.1° | 180.0° |
| C12 | C11 | C10 | H6 | 3.9° | 0.3° |
| C11 | C12 | H11 | H12 | 120.0° | 120.0° |
| C11 | C12 | H11 | H13 | 120.0° | 120.0° |
| C11 | C12 | H12 | H13 | 120.0° | 120.0° |
| C11 | O3 | N2 | C9 | 1.0° | 0.4° |
| O3 | C11 | C10 | C9 | 0.7° | 0.1° |
| O3 | C11 | C10 | H6 | 179.3° | 179.7° |
| O3 | C11 | C12 | H11 | 0.0° | 90.0° |
| O3 | C11 | C12 | H12 | 120.0° | 30.0° |
| O3 | C11 | C12 | H13 | 120.0° | 150.0° |
| N2 | O3 | C11 | C10 | 1.1° | 0.2° |
| O3 | N2 | C9 | C10 | 0.6° | 0.4° |
| O3 | N2 | C9 | N1 | 177.7° | 179.6° |
| C11 | C10 | C9 | N2 | 0.1° | 0.3° |
| C11 | C10 | C9 | H6 | 180.0° | 179.7° |
| C11 | C10 | C9 | N1 | 178.1° | 179.7° |
| C10 | C11 | C12 | H11 | 176.6° | 90.0° |
| C10 | C11 | C12 | H12 | 63.3° | 150.0° |
| C10 | C11 | C12 | H13 | 56.7° | 30.0° |
| N2 | C9 | C10 | N1 | 178.0° | 180.0° |
| N2 | C9 | N1 | C8 | 179.6° | 180.0° |
| N2 | C9 | N1 | H1 | 0.3° | 0.3° |
| N2 | C9 | C10 | H6 | 179.9° | 179.9° |
| C10 | C9 | N1 | C8 | 2.5° | 0.0° |
| C10 | C9 | N1 | H1 | 177.6° | 179.7° |
| C9 | N1 | C8 | H1 | 180.0° | 179.8° |
| C9 | N1 | C8 | O2 | 3.6° | 0.3° |
| C9 | N1 | C8 | N | 180.0° | 179.8° |
| N1 | C9 | C10 | H6 | 1.9° | 0.1° |
| N1 | C8 | O2 | N | 176.0° | 180.0° |
| N1 | C8 | N | C7 | 172.6° | 180.0° |
| N1 | C8 | N | H7 | 7.3° | 0.0° |
| O2 | C8 | N | C7 | 10.8° | 0.1° |
| O2 | C8 | N1 | H1 | 176.5° | 180.0° |
| O2 | C8 | N | H7 | 169.2° | 180.0° |
| C8 | N | C7 | H7 | 180.0° | 180.0° |
| C8 | N | C7 | C6 | 65.7° | 180.0° |
| N | C8 | N1 | H1 | 0.0° | 0.0° |
| C8 | N | C7 | H4 | 173.1° | 60.0° |
| C8 | N | C7 | H5 | 55.5° | 59.9° |
| N | C7 | C6 | H4 | 121.2° | 120.0° |
| N | C7 | C6 | H5 | 121.3° | 120.0° |
| N | C7 | C6 | C5 | 179.1° | 174.9° |
| N | C7 | C6 | H2 | 61.2° | 55.0° |
| N | C7 | C6 | H3 | 59.5° | 65.1° |
| N | C7 | H4 | H5 | 116.1° | 120.0° |
| C7 | C6 | C5 | H2 | 119.6° | 120.0° |
| C7 | C6 | C5 | H3 | 119.6° | 120.0° |
| C7 | C6 | C5 | C4 | 39.9° | 60.1° |
| C7 | C6 | C5 | O1 | 149.9° | 59.9° |
| C7 | C6 | C5 | C13 | 77.1° | 179.9° |
| C7 | C6 | H2 | H3 | 121.1° | 120.1° |
| C6 | C7 | H4 | H5 | 116.1° | 120.0° |
| C6 | C7 | N | H7 | 114.3° | 0.0° |
| C3 | C2 | C1 | H14 | 180.0° | 179.7° |
| C2 | C3 | C4 | H15 | 180.0° | 179.7° |
| C3 | C2 | C1 | C | 167.8° | 179.8° |
| C3 | C2 | C1 | O | 2.5° | 0.2° |
| C2 | C3 | C4 | O | 0.4° | 0.3° |
| C2 | C3 | C4 | C5 | 176.7° | 179.9° |
| C1 | C2 | C3 | C4 | 1.1° | 0.3° |
| C2 | C1 | C | O | 170.8° | 180.0° |
| C2 | C1 | O | C4 | 2.7° | 0.0° |
| C2 | C1 | C | H8 | 170.8° | 180.0° |
| C2 | C1 | C | H9 | 50.9° | 60.0° |
| C2 | C1 | C | H10 | 69.2° | 60.0° |
| C1 | C2 | C3 | H15 | 178.9° | 180.0° |
| C3 | C4 | C5 | C6 | 69.3° | 149.7° |
| C3 | C4 | O | C1 | 1.9° | 0.2° |
| C3 | C4 | O | C5 | 177.8° | 179.8° |
| C3 | C4 | C5 | O1 | 55.3° | 29.8° |
| C3 | C4 | C5 | C13 | 172.4° | 90.2° |
| C4 | C3 | C2 | H14 | 178.9° | 180.0° |
| C6 | C5 | C4 | O | 107.8° | 30.0° |
| C6 | C5 | C4 | O1 | 124.5° | 119.9° |
| C6 | C5 | C4 | C13 | 118.4° | 120.0° |
| C6 | C5 | O1 | C13 | 131.1° | 120.0° |
| C6 | C5 | C13 | F1 | 62.7° | 59.5° |
| C6 | C5 | C13 | F | 62.1° | 179.5° |
| C6 | C5 | C13 | F2 | 179.2° | 60.5° |
| C5 | C6 | H2 | H3 | 121.1° | 119.9° |
| C5 | C6 | C7 | H4 | 57.9° | 65.1° |
| C5 | C6 | C7 | H5 | 59.6° | 54.9° |
| C6 | C5 | O1 | H16 | 180.0° | 60.0° |
| C | C1 | O | C4 | 170.5° | 180.0° |
| C1 | C | H8 | H9 | 120.0° | 119.9° |
| C1 | C | H8 | H10 | 120.0° | 120.0° |
| C1 | C | H9 | H10 | 120.0° | 120.0° |
| C | C1 | C2 | H14 | 12.2° | 0.1° |
| C1 | O | C4 | C5 | 175.9° | 180.0° |
| O | C1 | C | H8 | 0.0° | 0.0° |
| O | C1 | C | H9 | 120.0° | 120.0° |
| O | C1 | C | H10 | 120.0° | 120.0° |
| O | C1 | C2 | H14 | 177.5° | 179.9° |
| O | C4 | C5 | O1 | 127.6° | 150.0° |
| O | C4 | C5 | C13 | 10.5° | 90.0° |
| O | C4 | C3 | H15 | 179.6° | 179.9° |
| C4 | C5 | O1 | C13 | 111.8° | 120.0° |
| C4 | C5 | C13 | F1 | 56.1° | 179.5° |
| C4 | C5 | C13 | F | 179.1° | 60.5° |
| C4 | C5 | C13 | F2 | 62.0° | 59.5° |
| C4 | C5 | C6 | H2 | 79.7° | 60.0° |
| C4 | C5 | C6 | H3 | 159.6° | 179.9° |
| C5 | C4 | C3 | H15 | 3.3° | 0.2° |
| C4 | C5 | O1 | H16 | 62.9° | 60.0° |
| O1 | C5 | C13 | F1 | 161.3° | 60.5° |
| O1 | C5 | C13 | F | 73.9° | 59.5° |
| O1 | C5 | C13 | F2 | 43.2° | 179.5° |
| O1 | C5 | C6 | H2 | 30.3° | 179.9° |
| O1 | C5 | C6 | H3 | 90.5° | 60.2° |
| C5 | C13 | F1 | F | 125.3° | 120.0° |
| C5 | C13 | F1 | F2 | 126.7° | 120.0° |
| C5 | C13 | F | F2 | 125.2° | 120.0° |
| C13 | C5 | C6 | H2 | 163.2° | 60.1° |
| C13 | C5 | C6 | H3 | 42.5° | 59.9° |
| C13 | C5 | O1 | H16 | 48.9° | 180.0° |
| F1 | C13 | F | F2 | 106.0° | 120.0° |
| H2 | C6 | C7 | H4 | 177.6° | 174.9° |
| H2 | C6 | C7 | H5 | 60.1° | 65.1° |
| H3 | C6 | C7 | H4 | 61.7° | 54.9° |
| H3 | C6 | C7 | H5 | 179.2° | 174.9° |
| H4 | C7 | N | H7 | 6.9° | 120.0° |
| H5 | C7 | N | H7 | 124.4° | 120.0° |
| H8 | C | H9 | H10 | 120.0° | 120.0° |
| H11 | C12 | H12 | H13 | 120.0° | 120.1° |
| H14 | C2 | C3 | H15 | 1.1° | 0.3° |
