9T1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | sing | 1.51Å | 1.49Å | |
| O8 | C8 | sing | 1.43Å | 1.44Å | |
| N5 | C10 | sing | 1.35Å | 1.33Å | |
| N5 | C5 | sing | 1.47Å | 1.46Å | |
| C10 | O10 | doub | 1.21Å | 1.22Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C6 | O6 | sing | 1.43Å | 1.43Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | O7 | sing | 1.43Å | 1.44Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | O6 | sing | 1.43Å | 1.43Å | |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| C5 | C4 | sing | 1.51Å | 1.50Å | |
| C3 | C4 | sing | 1.51Å | 1.50Å | |
| C3 | F1 | sing | 1.40Å | 1.36Å | |
| C4 | O4 | doub | 1.21Å | 1.23Å | |
| C1 | O1A | doub | 1.21Å | 1.26Å | |
| C1 | O1B | sing | 1.34Å | 1.26Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| O1B | HO1B | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | N5 | 115.0° | 119.9° |
| C11 | C10 | O10 | 122.3° | 120.0° |
| C10 | C11 | H111 | 109.5° | 109.4° |
| C10 | C11 | H113 | 109.5° | 109.5° |
| C10 | C11 | H112 | 109.4° | 109.5° |
| O8 | C8 | C7 | 110.5° | 109.5° |
| O8 | C8 | C9 | 109.8° | 109.5° |
| O8 | C8 | H8 | 109.2° | 109.4° |
| C8 | O8 | HO8 | 109.5° | 114.0° |
| C10 | N5 | C5 | 121.7° | 120.0° |
| N5 | C10 | O10 | 122.6° | 120.0° |
| C10 | N5 | HN5 | 119.2° | 120.1° |
| N5 | C5 | C6 | 103.5° | 109.7° |
| N5 | C5 | C4 | 110.4° | 109.8° |
| C5 | N5 | HN5 | 119.2° | 120.0° |
| N5 | C5 | H5 | 110.9° | 109.7° |
| C7 | C6 | C5 | 111.2° | 109.5° |
| C7 | C6 | O6 | 108.6° | 109.5° |
| C6 | C7 | C8 | 110.2° | 109.5° |
| C6 | C7 | O7 | 110.3° | 109.5° |
| C7 | C6 | H6 | 107.7° | 109.5° |
| C6 | C7 | H7 | 108.0° | 109.5° |
| C5 | C6 | O6 | 112.3° | 109.3° |
| C6 | C5 | C4 | 111.6° | 108.1° |
| C6 | C5 | H5 | 110.0° | 109.7° |
| C5 | C6 | H6 | 107.9° | 109.5° |
| C6 | O6 | C2 | 119.5° | 114.4° |
| O6 | C6 | H6 | 109.0° | 109.5° |
| C8 | C7 | O7 | 111.1° | 109.4° |
| C7 | C8 | C9 | 111.4° | 109.5° |
| C8 | C7 | H7 | 108.0° | 109.5° |
| C7 | C8 | H8 | 107.9° | 109.5° |
| O7 | C7 | H7 | 109.2° | 109.5° |
| C7 | O7 | HO7 | 109.5° | 114.0° |
| C9 | C8 | H8 | 107.9° | 109.5° |
| C8 | C9 | H92 | 109.5° | 109.5° |
| C8 | C9 | H91 | 109.5° | 109.5° |
| C8 | C9 | H14 | 109.5° | 109.5° |
| C3 | C2 | O6 | 112.8° | 109.3° |
| C3 | C2 | C1 | 110.5° | 109.5° |
| C2 | C3 | C4 | 117.6° | 108.1° |
| C2 | C3 | F1 | 107.5° | 109.7° |
| C2 | C3 | H32 | 107.1° | 109.8° |
| C3 | C2 | H15 | 109.4° | 109.5° |
| O6 | C2 | C1 | 103.6° | 109.5° |
| O6 | C2 | H15 | 110.8° | 109.5° |
| C2 | C1 | O1A | 117.8° | 120.0° |
| C2 | C1 | O1B | 121.0° | 120.0° |
| C1 | C2 | H15 | 109.5° | 109.6° |
| C5 | C4 | C3 | 122.4° | 117.6° |
| C5 | C4 | O4 | 119.4° | 121.2° |
| C4 | C5 | H5 | 110.3° | 109.8° |
| C4 | C3 | F1 | 107.7° | 109.7° |
| C3 | C4 | O4 | 118.2° | 121.2° |
| C4 | C3 | H32 | 107.5° | 109.8° |
| F1 | C3 | H32 | 109.4° | 109.7° |
| O1A | C1 | O1B | 121.2° | 120.0° |
| C1 | O1B | HO1B | 109.5° | 117.0° |
| H111 | C11 | H113 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H113 | C11 | H112 | 109.5° | 109.5° |
| H92 | C9 | H91 | 109.5° | 109.5° |
| H92 | C9 | H14 | 109.5° | 109.4° |
| H91 | C9 | H14 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | N5 | O10 | 180.0° | 179.8° |
| C11 | C10 | N5 | C5 | 179.8° | 179.7° |
| C10 | C11 | H111 | H113 | 120.0° | 120.0° |
| C10 | C11 | H111 | H112 | 120.0° | 120.0° |
| C10 | C11 | H113 | H112 | 120.0° | 120.0° |
| C11 | C10 | N5 | HN5 | 0.3° | 0.3° |
| O8 | C8 | C7 | C6 | 83.1° | 60.0° |
| O8 | C8 | C7 | C9 | 122.4° | 120.0° |
| O8 | C8 | C7 | H8 | 119.3° | 120.0° |
| O8 | C8 | C7 | O7 | 154.3° | 180.0° |
| O8 | C8 | C9 | H8 | 118.9° | 120.0° |
| O8 | C8 | C7 | H7 | 34.6° | 60.0° |
| O8 | C8 | C9 | H92 | 180.0° | 60.0° |
| O8 | C8 | C9 | H91 | 60.0° | 60.0° |
| O8 | C8 | C9 | H14 | 60.0° | 180.0° |
| C10 | N5 | C5 | HN5 | 180.0° | 180.0° |
| C10 | N5 | C5 | C6 | 118.3° | 156.3° |
| C10 | N5 | C5 | C4 | 122.2° | 85.0° |
| N5 | C10 | C11 | H111 | 180.0° | 179.8° |
| N5 | C10 | C11 | H113 | 60.0° | 59.8° |
| N5 | C10 | C11 | H112 | 60.0° | 60.3° |
| C10 | N5 | C5 | H5 | 0.3° | 35.7° |
| C5 | N5 | C10 | O10 | 0.2° | 0.0° |
| N5 | C5 | C6 | C7 | 77.1° | 68.1° |
| N5 | C5 | C6 | C4 | 118.7° | 119.7° |
| N5 | C5 | C6 | H5 | 118.5° | 120.6° |
| N5 | C5 | C6 | O6 | 161.0° | 171.9° |
| N5 | C5 | C4 | H5 | 122.8° | 120.7° |
| N5 | C5 | C4 | C3 | 125.5° | 168.1° |
| N5 | C5 | C4 | O4 | 52.9° | 12.0° |
| N5 | C5 | C6 | H6 | 40.8° | 51.9° |
| O10 | C10 | C11 | H111 | 0.0° | 0.0° |
| O10 | C10 | C11 | H113 | 120.0° | 120.0° |
| O10 | C10 | C11 | H112 | 120.0° | 120.0° |
| O10 | C10 | N5 | HN5 | 179.8° | 180.0° |
| C7 | C6 | C5 | O6 | 122.0° | 120.0° |
| C7 | C6 | C5 | H6 | 117.9° | 120.1° |
| C7 | C6 | O6 | H6 | 117.1° | 120.1° |
| C6 | C7 | C8 | O7 | 122.6° | 120.0° |
| C6 | C7 | C8 | H7 | 117.7° | 120.0° |
| C6 | C7 | O7 | H7 | 118.5° | 120.0° |
| C6 | C7 | C8 | C9 | 154.5° | 180.0° |
| C7 | C6 | O6 | C2 | 175.9° | 175.1° |
| C7 | C6 | C5 | C4 | 164.2° | 172.2° |
| C7 | C6 | C5 | H5 | 41.4° | 52.5° |
| C6 | C7 | O7 | HO7 | 180.0° | 60.0° |
| C6 | C7 | C8 | H8 | 36.2° | 60.0° |
| C5 | C6 | O6 | H6 | 119.5° | 120.0° |
| C5 | C6 | C7 | C8 | 158.6° | 175.0° |
| C5 | C6 | C7 | O7 | 35.6° | 55.0° |
| C5 | C6 | O6 | C2 | 60.7° | 64.9° |
| C6 | C5 | C4 | H5 | 122.6° | 119.6° |
| C6 | C5 | C4 | C3 | 11.0° | 48.4° |
| C6 | C5 | C4 | O4 | 167.4° | 131.7° |
| C6 | C5 | N5 | HN5 | 61.7° | 23.7° |
| C5 | C6 | C7 | H7 | 83.7° | 65.0° |
| O6 | C6 | C7 | C8 | 34.5° | 55.2° |
| O6 | C6 | C7 | O7 | 88.5° | 64.8° |
| C6 | O6 | C2 | C3 | 39.4° | 64.9° |
| C6 | O6 | C2 | C1 | 158.9° | 175.2° |
| O6 | C6 | C5 | C4 | 42.2° | 52.3° |
| O6 | C6 | C5 | H5 | 80.5° | 67.4° |
| O6 | C6 | C7 | H7 | 152.2° | 175.2° |
| C6 | O6 | C2 | H15 | 83.7° | 55.0° |
| C8 | C7 | O7 | H7 | 119.0° | 120.0° |
| C7 | C8 | C9 | H8 | 118.3° | 120.0° |
| C8 | C7 | C6 | H6 | 83.4° | 64.9° |
| C8 | C7 | O7 | HO7 | 57.5° | 60.0° |
| C7 | C8 | O8 | HO8 | 180.0° | 180.0° |
| C7 | C8 | C9 | H92 | 57.2° | 60.0° |
| C7 | C8 | C9 | H91 | 62.8° | 180.0° |
| C7 | C8 | C9 | H14 | 177.2° | 60.0° |
| O7 | C7 | C8 | C9 | 31.9° | 60.0° |
| O7 | C7 | C6 | H6 | 153.6° | 175.1° |
| O7 | C7 | C8 | H8 | 86.4° | 60.0° |
| C9 | C8 | C7 | H7 | 87.8° | 60.0° |
| C9 | C8 | O8 | HO8 | 56.6° | 60.0° |
| C8 | C9 | H92 | H91 | 120.0° | 120.0° |
| C8 | C9 | H92 | H14 | 120.0° | 120.0° |
| C8 | C9 | H91 | H14 | 120.0° | 120.0° |
| C3 | C2 | O6 | C1 | 119.6° | 119.9° |
| C3 | C2 | O6 | H15 | 123.0° | 119.9° |
| C3 | C2 | C1 | H15 | 120.6° | 120.1° |
| C2 | C3 | C4 | C5 | 7.9° | 48.5° |
| C2 | C3 | C4 | F1 | 121.5° | 119.6° |
| C2 | C3 | C4 | H32 | 120.8° | 119.7° |
| C2 | C3 | F1 | H32 | 116.0° | 120.7° |
| C2 | C3 | C4 | O4 | 173.7° | 131.6° |
| C3 | C2 | C1 | O1A | 161.7° | 115.0° |
| C3 | C2 | C1 | O1B | 19.0° | 65.0° |
| O6 | C2 | C1 | H15 | 118.3° | 120.1° |
| O6 | C2 | C3 | C4 | 4.4° | 52.3° |
| O6 | C2 | C3 | F1 | 117.2° | 67.4° |
| O6 | C2 | C1 | O1A | 40.5° | 4.8° |
| O6 | C2 | C1 | O1B | 140.2° | 175.2° |
| O6 | C2 | C3 | H32 | 125.4° | 172.0° |
| C2 | O6 | C6 | H6 | 58.8° | 55.0° |
| C1 | C2 | C3 | C4 | 119.9° | 172.2° |
| C1 | C2 | C3 | F1 | 1.7° | 52.5° |
| C2 | C1 | O1A | O1B | 179.3° | 180.0° |
| C1 | C2 | C3 | H32 | 119.1° | 68.1° |
| C2 | C1 | O1B | HO1B | 179.2° | 180.0° |
| C5 | C4 | C3 | O4 | 178.4° | 179.9° |
| C5 | C4 | C3 | F1 | 129.4° | 71.2° |
| C4 | C5 | N5 | HN5 | 57.9° | 95.0° |
| C5 | C4 | C3 | H32 | 112.9° | 168.1° |
| C4 | C5 | C6 | H6 | 77.9° | 67.7° |
| C4 | C3 | F1 | H32 | 116.5° | 120.7° |
| C3 | C4 | C5 | H5 | 111.7° | 71.2° |
| C4 | C3 | C2 | H15 | 119.5° | 67.7° |
| F1 | C3 | C4 | O4 | 52.2° | 108.7° |
| F1 | C3 | C2 | H15 | 119.0° | 172.7° |
| O4 | C4 | C5 | H5 | 69.9° | 108.7° |
| O4 | C4 | C3 | H32 | 65.5° | 12.0° |
| O1A | C1 | C2 | H15 | 77.8° | 124.9° |
| O1A | C1 | O1B | HO1B | 0.0° | 0.0° |
| O1B | C1 | C2 | H15 | 101.5° | 55.1° |
| H111 | C11 | H113 | H112 | 120.0° | 120.0° |
| HN5 | N5 | C5 | H5 | 179.6° | 144.3° |
| H5 | C5 | C6 | H6 | 159.3° | 172.6° |
| H32 | C3 | C2 | H15 | 1.5° | 52.1° |
| H6 | C6 | C7 | H7 | 34.3° | 55.1° |
| H7 | C7 | O7 | HO7 | 61.4° | 180.0° |
| H7 | C7 | C8 | H8 | 154.0° | 180.0° |
| H8 | C8 | O8 | HO8 | 61.4° | 60.0° |
| H8 | C8 | C9 | H92 | 61.1° | 180.0° |
| H8 | C8 | C9 | H91 | 178.8° | 60.0° |
| H8 | C8 | C9 | H14 | 58.9° | 60.1° |
| H92 | C9 | H91 | H14 | 120.0° | 120.0° |
