9S4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | sing | 1.51Å | 1.51Å | |
| O8 | C8 | sing | 1.43Å | 1.44Å | |
| N5 | C10 | sing | 1.35Å | 1.35Å | |
| N5 | C5 | sing | 1.46Å | 1.49Å | |
| O9 | C9 | sing | 1.43Å | 1.44Å | |
| C10 | O10 | doub | 1.21Å | 1.23Å | |
| C8 | C7 | sing | 1.53Å | 1.54Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| C6 | C5 | sing | 1.53Å | 1.54Å | |
| C6 | O6 | sing | 1.44Å | 1.46Å | |
| C4 | C5 | sing | 1.54Å | 1.51Å | |
| C4 | O4 | sing | 1.43Å | 1.43Å | |
| C4 | C3 | sing | 1.53Å | 1.54Å | |
| O6 | C2 | doub | 1.18Å | 1.46Å | |
| C3 | C2 | sing | 1.50Å | 1.51Å | |
| C3 | F1 | sing | 1.40Å | 1.38Å | |
| C2 | C1 | sing | 1.49Å | 1.36Å | |
| C1 | O1B | doub | 1.21Å | 1.24Å | |
| C1 | O1A | sing | 1.35Å | 1.27Å | |
| O1A | H1 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| O9 | H10 | sing | 0.97Å | 0.95Å | |
| O8 | H11 | sing | 0.97Å | 0.95Å | |
| C5 | H12 | sing | 1.09Å | 1.10Å | |
| C4 | H13 | sing | 1.09Å | 1.10Å | |
| O4 | H14 | sing | 0.97Å | 0.95Å | |
| N5 | H15 | sing | 0.97Å | 1.00Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | N5 | 118.0° | 120.0° |
| C11 | C10 | O10 | 119.9° | 120.0° |
| C10 | C11 | H16 | 109.5° | 109.5° |
| C10 | C11 | H17 | 109.5° | 109.5° |
| C10 | C11 | H18 | 109.4° | 109.4° |
| O8 | C8 | C7 | 110.2° | 109.4° |
| O8 | C8 | C9 | 111.6° | 109.5° |
| O8 | C8 | H7 | 108.3° | 109.5° |
| C8 | O8 | H11 | 109.5° | 114.0° |
| C10 | N5 | C5 | 123.3° | 120.0° |
| N5 | C10 | O10 | 122.2° | 120.0° |
| C10 | N5 | H15 | 118.3° | 120.0° |
| N5 | C5 | C6 | 108.9° | 109.8° |
| N5 | C5 | C4 | 105.5° | 109.7° |
| N5 | C5 | H12 | 111.9° | 109.7° |
| C5 | N5 | H15 | 118.3° | 119.9° |
| O9 | C9 | C8 | 108.6° | 109.4° |
| O9 | C9 | H8 | 109.7° | 109.5° |
| O9 | C9 | H9 | 109.7° | 109.4° |
| C9 | O9 | H10 | 109.5° | 114.0° |
| C7 | C8 | C9 | 112.4° | 109.5° |
| C8 | C7 | C6 | 109.2° | 109.5° |
| C8 | C7 | H5 | 109.5° | 109.5° |
| C8 | C7 | H6 | 109.5° | 109.5° |
| C7 | C8 | H7 | 107.0° | 109.5° |
| C9 | C8 | H7 | 107.1° | 109.5° |
| C8 | C9 | H8 | 109.7° | 109.5° |
| C8 | C9 | H9 | 109.7° | 109.5° |
| C7 | C6 | C5 | 112.1° | 109.2° |
| C7 | C6 | O6 | 110.0° | 109.0° |
| C7 | C6 | H4 | 106.9° | 109.1° |
| C6 | C7 | H5 | 109.6° | 109.5° |
| C6 | C7 | H6 | 109.5° | 109.5° |
| C5 | C6 | O6 | 113.0° | 111.2° |
| C6 | C5 | C4 | 107.7° | 108.0° |
| C5 | C6 | H4 | 106.8° | 109.1° |
| C6 | C5 | H12 | 111.1° | 109.7° |
| C6 | O6 | C2 | 119.8° | 125.0° |
| O6 | C6 | H4 | 107.7° | 109.2° |
| C5 | C4 | O4 | 110.3° | 109.8° |
| C5 | C4 | C3 | 112.0° | 107.5° |
| C4 | C5 | H12 | 111.5° | 109.9° |
| C5 | C4 | H13 | 109.6° | 109.8° |
| O4 | C4 | C3 | 104.8° | 109.8° |
| O4 | C4 | H13 | 110.8° | 109.9° |
| C4 | O4 | H14 | 109.5° | 114.0° |
| C4 | C3 | C2 | 115.8° | 109.8° |
| C4 | C3 | F1 | 108.4° | 109.4° |
| C4 | C3 | H3 | 107.6° | 109.3° |
| C3 | C4 | H13 | 109.3° | 110.0° |
| O6 | C2 | C3 | 118.2° | 126.9° |
| O6 | C2 | C1 | 121.0° | 116.6° |
| C2 | C3 | F1 | 107.5° | 109.4° |
| C3 | C2 | C1 | 120.7° | 116.6° |
| C2 | C3 | H3 | 107.8° | 109.5° |
| F1 | C3 | H3 | 109.7° | 109.4° |
| C2 | C1 | O1B | 117.5° | 120.0° |
| C2 | C1 | O1A | 124.4° | 120.0° |
| O1B | C1 | O1A | 118.0° | 120.0° |
| C1 | O1A | H1 | 109.5° | 117.0° |
| H5 | C7 | H6 | 109.5° | 109.4° |
| H8 | C9 | H9 | 109.5° | 109.5° |
| H16 | C11 | H17 | 109.5° | 109.5° |
| H16 | C11 | H18 | 109.5° | 109.5° |
| H17 | C11 | H18 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | N5 | O10 | 179.6° | 180.0° |
| C11 | C10 | N5 | C5 | 179.8° | 180.0° |
| C11 | C10 | N5 | H15 | 0.2° | 0.0° |
| C10 | C11 | H16 | H17 | 120.0° | 120.1° |
| C10 | C11 | H16 | H18 | 120.0° | 120.0° |
| C10 | C11 | H17 | H18 | 120.0° | 119.9° |
| O8 | C8 | C9 | O9 | 54.7° | 65.0° |
| O8 | C8 | C7 | C9 | 125.2° | 120.0° |
| O8 | C8 | C7 | H7 | 117.5° | 120.0° |
| O8 | C8 | C9 | H7 | 118.4° | 120.0° |
| O8 | C8 | C7 | C6 | 72.1° | 65.0° |
| O8 | C8 | C7 | H5 | 47.9° | 175.0° |
| O8 | C8 | C7 | H6 | 167.9° | 55.0° |
| O8 | C8 | C9 | H8 | 174.6° | 175.0° |
| O8 | C8 | C9 | H9 | 65.2° | 55.0° |
| C10 | N5 | C5 | H15 | 180.0° | 180.0° |
| C10 | N5 | C5 | C6 | 123.1° | 155.0° |
| C10 | N5 | C5 | C4 | 121.6° | 86.5° |
| C10 | N5 | C5 | H12 | 0.2° | 34.3° |
| N5 | C10 | C11 | H16 | 179.7° | 0.0° |
| N5 | C10 | C11 | H17 | 59.6° | 120.0° |
| N5 | C10 | C11 | H18 | 60.3° | 120.0° |
| C5 | N5 | C10 | O10 | 0.2° | 0.0° |
| N5 | C5 | C6 | C7 | 62.3° | 70.6° |
| N5 | C5 | C6 | C4 | 114.0° | 119.6° |
| N5 | C5 | C6 | H12 | 123.7° | 120.7° |
| N5 | C5 | C6 | O6 | 172.7° | 169.1° |
| N5 | C5 | C4 | H12 | 121.7° | 120.7° |
| N5 | C5 | C4 | O4 | 67.7° | 57.9° |
| N5 | C5 | C4 | C3 | 176.0° | 177.3° |
| N5 | C5 | C6 | H4 | 54.4° | 48.5° |
| N5 | C5 | C4 | H13 | 54.5° | 63.0° |
| O9 | C9 | C8 | C7 | 69.7° | 175.0° |
| O9 | C9 | C8 | H8 | 119.9° | 120.0° |
| O9 | C9 | C8 | H9 | 119.9° | 120.0° |
| O9 | C9 | C8 | H7 | 173.1° | 55.0° |
| O9 | C9 | H8 | H9 | 120.4° | 120.0° |
| O10 | C10 | N5 | H15 | 179.8° | 180.0° |
| O10 | C10 | C11 | H16 | 0.0° | 180.0° |
| O10 | C10 | C11 | H17 | 120.0° | 59.9° |
| O10 | C10 | C11 | H18 | 120.0° | 60.0° |
| C7 | C8 | C9 | H7 | 117.3° | 120.1° |
| C8 | C7 | C6 | H5 | 120.0° | 120.0° |
| C8 | C7 | C6 | H6 | 119.9° | 120.1° |
| C8 | C7 | C6 | C5 | 179.0° | 175.0° |
| C8 | C7 | C6 | O6 | 54.4° | 63.3° |
| C8 | C7 | C6 | H4 | 62.3° | 55.9° |
| C8 | C7 | H5 | H6 | 120.1° | 120.0° |
| C7 | C8 | C9 | H8 | 50.2° | 55.1° |
| C7 | C8 | C9 | H9 | 170.4° | 65.0° |
| C7 | C8 | O8 | H11 | 180.0° | 60.0° |
| C9 | C8 | C7 | C6 | 162.7° | 175.0° |
| C9 | C8 | C7 | H5 | 77.3° | 55.0° |
| C9 | C8 | C7 | H6 | 42.8° | 64.9° |
| C8 | C9 | H8 | H9 | 120.4° | 120.1° |
| C8 | C9 | O9 | H10 | 180.0° | 180.0° |
| C9 | C8 | O8 | H11 | 54.4° | 60.0° |
| C7 | C6 | C5 | O6 | 125.0° | 120.3° |
| C7 | C6 | C5 | H4 | 116.8° | 119.1° |
| C7 | C6 | O6 | H4 | 116.1° | 119.1° |
| C7 | C6 | C5 | C4 | 176.3° | 169.9° |
| C7 | C6 | O6 | C2 | 164.8° | 139.3° |
| C6 | C7 | H5 | H6 | 120.1° | 119.9° |
| C6 | C7 | C8 | H7 | 45.4° | 55.0° |
| C7 | C6 | C5 | H12 | 61.4° | 50.1° |
| C5 | C6 | O6 | H4 | 117.7° | 120.5° |
| C6 | C5 | C4 | H12 | 122.1° | 119.7° |
| C6 | C5 | C4 | O4 | 176.1° | 177.6° |
| C6 | C5 | C4 | C3 | 59.8° | 63.1° |
| C5 | C6 | O6 | C2 | 38.7° | 18.8° |
| C5 | C6 | C7 | H5 | 59.1° | 65.0° |
| C5 | C6 | C7 | H6 | 61.0° | 54.9° |
| C6 | C5 | C4 | H13 | 61.7° | 56.6° |
| C6 | C5 | N5 | H15 | 56.9° | 25.0° |
| O6 | C6 | C5 | C4 | 58.7° | 49.6° |
| C6 | O6 | C2 | C3 | 18.3° | 0.7° |
| C6 | O6 | C2 | C1 | 161.6° | 179.0° |
| O6 | C6 | C7 | H5 | 174.3° | 56.7° |
| O6 | C6 | C7 | H6 | 65.6° | 176.6° |
| O6 | C6 | C5 | H12 | 63.6° | 70.2° |
| C5 | C4 | O4 | C3 | 120.8° | 118.0° |
| C5 | C4 | O4 | H13 | 121.5° | 120.9° |
| C5 | C4 | C3 | H13 | 121.6° | 119.6° |
| C5 | C4 | C3 | C2 | 41.1° | 45.0° |
| C5 | C4 | C3 | F1 | 79.7° | 75.1° |
| C5 | C4 | C3 | H3 | 161.8° | 165.1° |
| C4 | C5 | C6 | H4 | 59.5° | 71.0° |
| C5 | C4 | O4 | H14 | 180.0° | 180.0° |
| C4 | C5 | N5 | H15 | 58.5° | 93.5° |
| O4 | C4 | C3 | H13 | 118.8° | 121.0° |
| O4 | C4 | C3 | C2 | 160.8° | 164.5° |
| O4 | C4 | C3 | F1 | 39.9° | 44.3° |
| O4 | C4 | C3 | H3 | 78.6° | 75.4° |
| O4 | C4 | C5 | H12 | 54.0° | 62.8° |
| C4 | C3 | C2 | O6 | 19.0° | 14.9° |
| C4 | C3 | C2 | F1 | 121.3° | 120.1° |
| C4 | C3 | C2 | H3 | 120.5° | 120.0° |
| C4 | C3 | F1 | H3 | 117.2° | 119.7° |
| C4 | C3 | C2 | C1 | 160.9° | 164.8° |
| C3 | C4 | C5 | H12 | 62.4° | 56.6° |
| C3 | C4 | O4 | H14 | 59.2° | 62.1° |
| O6 | C2 | C3 | C1 | 179.9° | 179.7° |
| O6 | C2 | C3 | F1 | 102.3° | 105.2° |
| O6 | C2 | C1 | O1B | 1.7° | 179.8° |
| O6 | C2 | C1 | O1A | 179.3° | 0.5° |
| O6 | C2 | C3 | H3 | 139.5° | 134.9° |
| C2 | O6 | C6 | H4 | 79.0° | 101.7° |
| C2 | C3 | F1 | H3 | 117.0° | 119.9° |
| C3 | C2 | C1 | O1B | 178.2° | 0.0° |
| C3 | C2 | C1 | O1A | 0.6° | 179.7° |
| C2 | C3 | C4 | H13 | 80.5° | 74.5° |
| F1 | C3 | C2 | C1 | 77.8° | 75.1° |
| F1 | C3 | C4 | H13 | 158.7° | 165.3° |
| C2 | C1 | O1B | O1A | 177.8° | 179.7° |
| C2 | C1 | O1A | H1 | 177.6° | 179.7° |
| C1 | C2 | C3 | H3 | 40.4° | 44.8° |
| O1B | C1 | O1A | H1 | 0.0° | 0.0° |
| H3 | C3 | C4 | H13 | 40.2° | 45.6° |
| H4 | C6 | C7 | H5 | 57.7° | 175.9° |
| H4 | C6 | C7 | H6 | 177.8° | 64.2° |
| H4 | C6 | C5 | H12 | 178.1° | 169.2° |
| H5 | C7 | C8 | H7 | 165.4° | 65.0° |
| H6 | C7 | C8 | H7 | 74.5° | 175.0° |
| H7 | C8 | C9 | H8 | 67.1° | 65.0° |
| H7 | C8 | C9 | H9 | 53.2° | 174.9° |
| H7 | C8 | O8 | H11 | 63.3° | 180.0° |
| H8 | C9 | O9 | H10 | 60.2° | 60.0° |
| H9 | C9 | O9 | H10 | 60.1° | 60.0° |
| H12 | C5 | C4 | H13 | 176.2° | 176.3° |
| H12 | C5 | N5 | H15 | 179.9° | 145.7° |
| H13 | C4 | O4 | H14 | 58.5° | 59.0° |
| H16 | C11 | H17 | H18 | 120.0° | 120.0° |
