9SJ
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 | 1.43Å | |
| N5 | C10 | sing | 1.35Å | 1.34Å | |
| N5 | C5 | sing | 1.47Å | 1.47Å | |
| C10 | O10 | doub | 1.21Å | 1.22Å | |
| O9 | C9 | sing | 1.43Å | 1.43Å | |
| C4 | C5 | sing | 1.53Å | 1.50Å | |
| C4 | O4 | sing | 1.43Å | 1.42Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C6 | O6 | sing | 1.43Å | 1.44Å | |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C2 | O6 | sing | 1.43Å | 1.43Å | |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C3 | F1 | sing | 1.40Å | 1.33Å | |
| C1 | O1A | doub | 1.21Å | 1.23Å | |
| C1 | O1B | sing | 1.34Å | 1.28Å | |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| N5 | H4 | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| O4 | H7 | sing | 0.97Å | 0.95Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| O1B | H11 | sing | 0.97Å | 0.95Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| O8 | H15 | sing | 0.97Å | 0.95Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| O9 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | N5 | 117.1° | 120.0° |
| C11 | C10 | O10 | 120.9° | 120.0° |
| C10 | C11 | H1 | 109.5° | 109.5° |
| C10 | C11 | H2 | 109.5° | 109.5° |
| C10 | C11 | H3 | 109.4° | 109.5° |
| O8 | C8 | C7 | 108.4° | 109.5° |
| O8 | C8 | C9 | 111.3° | 109.5° |
| O8 | C8 | H14 | 108.8° | 109.5° |
| C8 | O8 | H15 | 109.5° | 114.0° |
| C10 | N5 | C5 | 123.8° | 120.0° |
| N5 | C10 | O10 | 122.1° | 120.0° |
| C10 | N5 | H4 | 118.1° | 120.1° |
| N5 | C5 | C4 | 104.2° | 109.5° |
| N5 | C5 | C6 | 107.1° | 109.5° |
| C5 | N5 | H4 | 118.1° | 120.0° |
| N5 | C5 | H5 | 113.3° | 109.5° |
| O9 | C9 | C8 | 108.6° | 109.5° |
| O9 | C9 | H16 | 109.7° | 109.4° |
| O9 | C9 | H17 | 109.7° | 109.5° |
| C9 | O9 | H18 | 109.5° | 114.0° |
| C5 | C4 | O4 | 108.2° | 109.6° |
| C5 | C4 | C3 | 112.4° | 109.0° |
| C4 | C5 | C6 | 106.3° | 109.2° |
| C4 | C5 | H5 | 112.8° | 109.5° |
| C5 | C4 | H6 | 109.6° | 109.6° |
| O4 | C4 | C3 | 106.7° | 109.5° |
| O4 | C4 | H6 | 110.7° | 109.5° |
| C4 | O4 | H7 | 109.5° | 114.0° |
| C4 | C3 | C2 | 116.2° | 109.2° |
| C4 | C3 | F1 | 106.8° | 109.5° |
| C3 | C4 | H6 | 109.2° | 109.6° |
| C4 | C3 | H8 | 111.0° | 109.5° |
| C5 | C6 | C7 | 111.7° | 109.5° |
| C5 | C6 | O6 | 109.0° | 109.4° |
| C6 | C5 | H5 | 112.6° | 109.6° |
| C5 | C6 | H9 | 108.6° | 109.5° |
| C7 | C6 | O6 | 109.4° | 109.5° |
| C6 | C7 | C8 | 106.9° | 109.5° |
| C7 | C6 | H9 | 108.5° | 109.5° |
| C6 | C7 | H12 | 110.1° | 109.5° |
| C6 | C7 | H13 | 110.1° | 109.5° |
| C6 | O6 | C2 | 116.7° | 114.1° |
| O6 | C6 | H9 | 109.6° | 109.5° |
| C7 | C8 | C9 | 113.1° | 109.4° |
| C8 | C7 | H12 | 110.1° | 109.5° |
| C8 | C7 | H13 | 110.1° | 109.5° |
| C7 | C8 | H14 | 107.6° | 109.5° |
| C9 | C8 | H14 | 107.5° | 109.5° |
| C8 | C9 | H16 | 109.7° | 109.5° |
| C8 | C9 | H17 | 109.7° | 109.5° |
| C3 | C2 | O6 | 104.8° | 109.4° |
| C3 | C2 | C1 | 106.0° | 109.5° |
| C2 | C3 | F1 | 96.7° | 109.5° |
| C2 | C3 | H8 | 111.2° | 109.6° |
| C3 | C2 | H10 | 115.0° | 109.5° |
| O6 | C2 | C1 | 97.9° | 109.5° |
| O6 | C2 | H10 | 116.4° | 109.6° |
| C2 | C1 | O1A | 112.3° | 120.0° |
| C2 | C1 | O1B | 124.9° | 120.0° |
| C1 | C2 | H10 | 114.9° | 109.4° |
| F1 | C3 | H8 | 114.2° | 109.5° |
| O1A | C1 | O1B | 122.8° | 120.0° |
| C1 | O1B | H11 | 109.5° | 117.0° |
| H1 | C11 | H2 | 109.5° | 109.5° |
| H1 | C11 | H3 | 109.5° | 109.5° |
| H2 | C11 | H3 | 109.4° | 109.5° |
| H12 | C7 | H13 | 109.4° | 109.4° |
| H16 | C9 | H17 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | N5 | O10 | 179.9° | 179.7° |
| C11 | C10 | N5 | C5 | 179.2° | 179.8° |
| C10 | C11 | H1 | H2 | 120.0° | 120.0° |
| C10 | C11 | H1 | H3 | 120.0° | 120.0° |
| C10 | C11 | H2 | H3 | 119.9° | 120.0° |
| C11 | C10 | N5 | H4 | 0.8° | 0.3° |
| O8 | C8 | C9 | O9 | 51.1° | 65.1° |
| O8 | C8 | C7 | C6 | 69.8° | 65.0° |
| O8 | C8 | C7 | C9 | 124.0° | 120.0° |
| O8 | C8 | C7 | H14 | 117.5° | 120.1° |
| O8 | C8 | C9 | H14 | 119.0° | 120.0° |
| O8 | C8 | C7 | H12 | 170.6° | 175.0° |
| O8 | C8 | C7 | H13 | 49.9° | 55.0° |
| O8 | C8 | C9 | H16 | 171.0° | 175.0° |
| O8 | C8 | C9 | H17 | 68.8° | 55.0° |
| C10 | N5 | C5 | H4 | 180.0° | 180.0° |
| C10 | N5 | C5 | C4 | 126.6° | 85.2° |
| C10 | N5 | C5 | C6 | 121.0° | 155.1° |
| N5 | C10 | C11 | H1 | 179.9° | 179.7° |
| N5 | C10 | C11 | H2 | 59.9° | 59.7° |
| N5 | C10 | C11 | H3 | 60.1° | 60.3° |
| C10 | N5 | C5 | H5 | 3.7° | 34.9° |
| C5 | N5 | C10 | O10 | 0.7° | 0.0° |
| N5 | C5 | C4 | C6 | 113.0° | 119.9° |
| N5 | C5 | C4 | H5 | 123.2° | 120.1° |
| N5 | C5 | C4 | O4 | 77.9° | 63.3° |
| N5 | C5 | C4 | C3 | 164.5° | 176.9° |
| N5 | C5 | C6 | H5 | 125.1° | 120.1° |
| N5 | C5 | C6 | C7 | 68.6° | 62.5° |
| N5 | C5 | C6 | O6 | 170.3° | 177.5° |
| N5 | C5 | C4 | H6 | 42.9° | 56.9° |
| N5 | C5 | C6 | H9 | 50.9° | 57.5° |
| O10 | C10 | C11 | H1 | 0.0° | 0.0° |
| O10 | C10 | C11 | H2 | 120.0° | 120.0° |
| O10 | C10 | C11 | H3 | 120.0° | 120.0° |
| O10 | C10 | N5 | H4 | 179.3° | 180.0° |
| O9 | C9 | C8 | C7 | 71.3° | 175.0° |
| O9 | C9 | C8 | H16 | 119.9° | 119.9° |
| O9 | C9 | C8 | H17 | 119.9° | 120.0° |
| O9 | C9 | C8 | H14 | 170.1° | 55.0° |
| O9 | C9 | H16 | H17 | 120.4° | 120.0° |
| C5 | C4 | O4 | C3 | 121.2° | 119.5° |
| C5 | C4 | O4 | H6 | 120.1° | 120.2° |
| C5 | C4 | C3 | H6 | 121.8° | 119.9° |
| C4 | C5 | C6 | H5 | 124.0° | 120.0° |
| C4 | C5 | C6 | C7 | 179.5° | 177.6° |
| C4 | C5 | C6 | O6 | 59.4° | 57.6° |
| C5 | C4 | C3 | C2 | 49.2° | 57.0° |
| C5 | C4 | C3 | F1 | 57.3° | 62.9° |
| C4 | C5 | N5 | H4 | 53.4° | 94.9° |
| C5 | C4 | O4 | H7 | 180.0° | 180.0° |
| C5 | C4 | C3 | H8 | 177.7° | 177.0° |
| C4 | C5 | C6 | H9 | 60.0° | 62.4° |
| O4 | C4 | C3 | H6 | 119.7° | 120.2° |
| O4 | C4 | C5 | C6 | 169.2° | 176.8° |
| O4 | C4 | C3 | C2 | 167.7° | 176.8° |
| O4 | C4 | C3 | F1 | 61.1° | 56.9° |
| O4 | C4 | C5 | H5 | 45.3° | 56.8° |
| O4 | C4 | C3 | H8 | 63.9° | 63.2° |
| C3 | C4 | C5 | C6 | 51.6° | 57.0° |
| C4 | C3 | C2 | F1 | 112.5° | 119.9° |
| C4 | C3 | C2 | H8 | 128.3° | 119.9° |
| C4 | C3 | C2 | O6 | 47.6° | 57.7° |
| C4 | C3 | C2 | C1 | 150.5° | 177.6° |
| C4 | C3 | F1 | H8 | 123.0° | 120.1° |
| C3 | C4 | C5 | H5 | 72.3° | 63.0° |
| C3 | C4 | O4 | H7 | 58.9° | 60.5° |
| C4 | C3 | C2 | H10 | 81.4° | 62.4° |
| C5 | C6 | C7 | O6 | 120.8° | 119.9° |
| C5 | C6 | C7 | H9 | 119.6° | 120.0° |
| C5 | C6 | O6 | H9 | 118.7° | 120.0° |
| C5 | C6 | C7 | C8 | 175.0° | 175.0° |
| C5 | C6 | O6 | C2 | 68.6° | 61.1° |
| C6 | C5 | N5 | H4 | 59.0° | 24.8° |
| C6 | C5 | C4 | H6 | 70.0° | 63.0° |
| C5 | C6 | C7 | H12 | 55.4° | 64.9° |
| C5 | C6 | C7 | H13 | 65.4° | 55.0° |
| C7 | C6 | O6 | H9 | 118.8° | 120.0° |
| C6 | C7 | C8 | H12 | 119.6° | 120.0° |
| C6 | C7 | C8 | H13 | 119.6° | 120.0° |
| C6 | C7 | C8 | C9 | 166.2° | 175.0° |
| C7 | C6 | O6 | C2 | 168.9° | 178.9° |
| C7 | C6 | C5 | H5 | 56.5° | 57.6° |
| C6 | C7 | H12 | H13 | 121.2° | 119.9° |
| C6 | C7 | C8 | H14 | 47.7° | 55.0° |
| O6 | C6 | C7 | C8 | 54.2° | 65.1° |
| C6 | O6 | C2 | C3 | 58.7° | 61.2° |
| C6 | O6 | C2 | C1 | 167.6° | 178.8° |
| O6 | C6 | C5 | H5 | 64.6° | 62.4° |
| C6 | O6 | C2 | H10 | 69.5° | 58.8° |
| O6 | C6 | C7 | H12 | 65.4° | 55.0° |
| O6 | C6 | C7 | H13 | 173.8° | 174.9° |
| C7 | C8 | C9 | H14 | 118.6° | 120.0° |
| C8 | C7 | C6 | H9 | 65.4° | 55.0° |
| C8 | C7 | H12 | H13 | 121.2° | 120.0° |
| C7 | C8 | O8 | H15 | 180.0° | 60.0° |
| C7 | C8 | C9 | H16 | 48.6° | 55.0° |
| C7 | C8 | C9 | H17 | 168.8° | 65.0° |
| C9 | C8 | C7 | H12 | 46.6° | 55.0° |
| C9 | C8 | C7 | H13 | 74.2° | 65.0° |
| C9 | C8 | O8 | H15 | 54.9° | 60.0° |
| C8 | C9 | H16 | H17 | 120.4° | 120.0° |
| C8 | C9 | O9 | H18 | 180.0° | 180.0° |
| C3 | C2 | O6 | C1 | 108.9° | 119.9° |
| C3 | C2 | O6 | H10 | 128.2° | 120.0° |
| C3 | C2 | C1 | H10 | 128.1° | 120.0° |
| C2 | C3 | F1 | H8 | 116.9° | 120.2° |
| C3 | C2 | C1 | O1A | 147.9° | 115.0° |
| C3 | C2 | C1 | O1B | 32.8° | 65.0° |
| C2 | C3 | C4 | H6 | 72.6° | 62.9° |
| O6 | C2 | C1 | H10 | 124.0° | 120.1° |
| O6 | C2 | C3 | F1 | 64.8° | 62.2° |
| O6 | C2 | C1 | O1A | 40.0° | 4.9° |
| O6 | C2 | C1 | O1B | 140.7° | 175.1° |
| O6 | C2 | C3 | H8 | 175.9° | 177.6° |
| C2 | O6 | C6 | H9 | 50.1° | 58.8° |
| C1 | C2 | C3 | F1 | 38.1° | 57.7° |
| C2 | C1 | O1A | O1B | 179.3° | 180.0° |
| C1 | C2 | C3 | H8 | 81.2° | 62.4° |
| C2 | C1 | O1B | H11 | 179.2° | 180.0° |
| F1 | C3 | C4 | H6 | 179.1° | 177.1° |
| F1 | C3 | C2 | H10 | 166.1° | 177.7° |
| O1A | C1 | C2 | H10 | 84.0° | 125.0° |
| O1A | C1 | O1B | H11 | 0.0° | 0.0° |
| O1B | C1 | C2 | H10 | 95.3° | 55.0° |
| H1 | C11 | H2 | H3 | 120.0° | 120.0° |
| H4 | N5 | C5 | H5 | 176.3° | 145.0° |
| H5 | C5 | C4 | H6 | 166.1° | 177.0° |
| H5 | C5 | C6 | H9 | 176.0° | 177.6° |
| H6 | C4 | O4 | H7 | 59.9° | 59.8° |
| H6 | C4 | C3 | H8 | 55.9° | 57.0° |
| H8 | C3 | C2 | H10 | 46.8° | 57.5° |
| H9 | C6 | C7 | H12 | 175.0° | 175.0° |
| H9 | C6 | C7 | H13 | 54.2° | 65.0° |
| H12 | C7 | C8 | H14 | 71.9° | 65.0° |
| H13 | C7 | C8 | H14 | 167.3° | 175.0° |
| H14 | C8 | O8 | H15 | 63.3° | 180.0° |
| H14 | C8 | C9 | H16 | 70.0° | 65.0° |
| H14 | C8 | C9 | H17 | 50.2° | 175.0° |
| H16 | C9 | O9 | H18 | 60.1° | 60.1° |
| H17 | C9 | O9 | H18 | 60.1° | 60.0° |
