47T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | sing | 1.55Å | 1.51Å | |
| C10 | C9 | sing | 1.55Å | 1.52Å | |
| C11 | O1 | sing | 1.45Å | 1.43Å | |
| O1 | C8 | sing | 1.44Å | 1.43Å | |
| C9 | C8 | sing | 1.54Å | 1.51Å | |
| C8 | C7 | sing | 1.51Å | 1.52Å | |
| C7 | O | doub | 1.21Å | 1.23Å | |
| C7 | N | sing | 1.35Å | 1.33Å | |
| N | C4 | sing | 1.47Å | 1.46Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C1 | C6 | sing | 1.53Å | 1.52Å | |
| C1 | C | sing | 1.53Å | 1.52Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| N | H13 | sing | 0.97Å | 1.00Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H17 | sing | 1.09Å | 1.10Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å | |
| C | H19 | sing | 1.09Å | 1.10Å | |
| C | H20 | sing | 1.09Å | 1.10Å | |
| C | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C9 | 104.9° | 102.1° |
| C10 | C11 | O1 | 106.9° | 103.6° |
| C11 | C10 | H9 | 110.6° | 110.9° |
| C11 | C10 | H10 | 110.6° | 110.9° |
| C10 | C11 | H11 | 110.1° | 110.6° |
| C10 | C11 | H12 | 110.1° | 110.6° |
| C10 | C9 | C8 | 103.8° | 104.2° |
| C10 | C9 | H7 | 110.9° | 110.4° |
| C10 | C9 | H8 | 110.8° | 110.7° |
| C9 | C10 | H9 | 110.6° | 111.0° |
| C9 | C10 | H10 | 110.6° | 110.8° |
| C11 | O1 | C8 | 105.8° | 106.9° |
| O1 | C11 | H11 | 110.1° | 110.5° |
| O1 | C11 | H12 | 110.1° | 110.6° |
| O1 | C8 | C9 | 108.8° | 107.4° |
| O1 | C8 | C7 | 111.4° | 109.9° |
| O1 | C8 | H6 | 108.7° | 109.8° |
| C9 | C8 | C7 | 112.5° | 109.9° |
| C9 | C8 | H6 | 107.7° | 109.9° |
| C8 | C9 | H7 | 110.8° | 110.5° |
| C8 | C9 | H8 | 110.8° | 110.5° |
| C8 | C7 | O | 120.2° | 120.0° |
| C8 | C7 | N | 116.4° | 120.0° |
| C7 | C8 | H6 | 107.6° | 109.9° |
| O | C7 | N | 123.4° | 120.0° |
| C7 | N | C4 | 123.4° | 120.0° |
| C7 | N | H13 | 118.3° | 120.0° |
| N | C4 | C3 | 110.2° | 109.5° |
| N | C4 | C5 | 110.6° | 109.5° |
| N | C4 | H1 | 108.9° | 109.4° |
| C4 | N | H13 | 118.3° | 119.9° |
| C4 | C3 | C2 | 111.9° | 109.5° |
| C3 | C4 | C5 | 110.7° | 109.5° |
| C3 | C4 | H1 | 108.1° | 109.4° |
| C4 | C3 | H14 | 108.9° | 109.4° |
| C4 | C3 | H15 | 108.9° | 109.5° |
| C3 | C2 | C1 | 111.9° | 109.5° |
| C2 | C3 | H14 | 108.9° | 109.5° |
| C2 | C3 | H15 | 108.9° | 109.5° |
| C3 | C2 | H16 | 108.8° | 109.5° |
| C3 | C2 | H17 | 108.9° | 109.5° |
| C4 | C5 | C6 | 111.8° | 109.5° |
| C5 | C4 | H1 | 108.2° | 109.5° |
| C4 | C5 | H2 | 108.9° | 109.5° |
| C4 | C5 | H3 | 108.9° | 109.5° |
| C5 | C6 | C1 | 111.8° | 109.4° |
| C6 | C5 | H2 | 108.9° | 109.4° |
| C6 | C5 | H3 | 108.9° | 109.5° |
| C5 | C6 | H4 | 108.9° | 109.5° |
| C5 | C6 | H5 | 108.9° | 109.5° |
| C2 | C1 | C6 | 109.2° | 109.5° |
| C2 | C1 | C | 112.1° | 109.5° |
| C1 | C2 | H16 | 108.9° | 109.5° |
| C1 | C2 | H17 | 108.8° | 109.5° |
| C2 | C1 | H18 | 107.8° | 109.5° |
| C6 | C1 | C | 111.9° | 109.4° |
| C1 | C6 | H4 | 108.9° | 109.5° |
| C1 | C6 | H5 | 108.9° | 109.5° |
| C6 | C1 | H18 | 107.8° | 109.5° |
| C | C1 | H18 | 107.7° | 109.5° |
| C1 | C | H19 | 109.5° | 109.5° |
| C1 | C | H20 | 109.4° | 109.5° |
| C1 | C | H21 | 109.4° | 109.4° |
| H2 | C5 | H3 | 109.5° | 109.5° |
| H4 | C6 | H5 | 109.5° | 109.5° |
| H7 | C9 | H8 | 109.5° | 110.5° |
| H9 | C10 | H10 | 109.5° | 110.8° |
| H11 | C11 | H12 | 109.5° | 110.7° |
| H14 | C3 | H15 | 109.5° | 109.5° |
| H16 | C2 | H17 | 109.5° | 109.4° |
| H19 | C | H20 | 109.5° | 109.5° |
| H19 | C | H21 | 109.5° | 109.4° |
| H20 | C | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C9 | H9 | 119.3° | 118.3° |
| C11 | C10 | C9 | H10 | 119.3° | 118.2° |
| C10 | C11 | O1 | H11 | 119.6° | 118.5° |
| C10 | C11 | O1 | H12 | 119.6° | 118.6° |
| C10 | C11 | O1 | C8 | 32.3° | 39.8° |
| C11 | C10 | C9 | C8 | 8.3° | 20.8° |
| C11 | C10 | C9 | H7 | 110.8° | 97.8° |
| C11 | C10 | C9 | H8 | 127.3° | 139.6° |
| C11 | C10 | H9 | H10 | 122.1° | 123.6° |
| C10 | C11 | H11 | H12 | 121.2° | 123.0° |
| C9 | C10 | C11 | O1 | 25.1° | 36.9° |
| C10 | C9 | C8 | O1 | 11.0° | 2.0° |
| C10 | C9 | C8 | H7 | 119.1° | 118.6° |
| C10 | C9 | C8 | H8 | 119.1° | 118.9° |
| C10 | C9 | C8 | C7 | 112.9° | 121.5° |
| C10 | C9 | C8 | H6 | 128.7° | 117.5° |
| C10 | C9 | H7 | H8 | 122.6° | 122.7° |
| C9 | C10 | H9 | H10 | 122.1° | 123.6° |
| C9 | C10 | C11 | H11 | 144.7° | 81.5° |
| C9 | C10 | C11 | H12 | 94.5° | 155.5° |
| C11 | O1 | C8 | C9 | 27.1° | 26.3° |
| C11 | O1 | C8 | C7 | 97.4° | 145.8° |
| C11 | O1 | C8 | H6 | 144.2° | 93.2° |
| O1 | C11 | C10 | H9 | 144.3° | 155.2° |
| O1 | C11 | C10 | H10 | 94.2° | 81.2° |
| O1 | C11 | H11 | H12 | 121.2° | 122.9° |
| O1 | C8 | C9 | C7 | 123.9° | 119.5° |
| O1 | C8 | C9 | H6 | 117.7° | 119.4° |
| O1 | C8 | C7 | H6 | 119.1° | 120.9° |
| O1 | C8 | C7 | O | 106.8° | 3.3° |
| O1 | C8 | C7 | N | 73.2° | 176.7° |
| O1 | C8 | C9 | H7 | 130.1° | 120.6° |
| O1 | C8 | C9 | H8 | 108.1° | 116.9° |
| C8 | O1 | C11 | H11 | 151.9° | 78.6° |
| C8 | O1 | C11 | H12 | 87.3° | 158.4° |
| C9 | C8 | C7 | H6 | 118.5° | 121.1° |
| C9 | C8 | C7 | O | 15.6° | 114.7° |
| C9 | C8 | C7 | N | 164.4° | 65.3° |
| C8 | C9 | H7 | H8 | 122.6° | 122.5° |
| C8 | C9 | C10 | H9 | 127.5° | 139.1° |
| C8 | C9 | C10 | H10 | 111.0° | 97.3° |
| C8 | C7 | O | N | 180.0° | 179.9° |
| C8 | C7 | N | C4 | 174.2° | 180.0° |
| C7 | C8 | C9 | H7 | 6.2° | 119.9° |
| C7 | C8 | C9 | H8 | 128.0° | 2.6° |
| C8 | C7 | N | H13 | 5.8° | 0.0° |
| O | C7 | N | C4 | 5.8° | 0.0° |
| O | C7 | C8 | H6 | 134.1° | 124.2° |
| O | C7 | N | H13 | 174.2° | 179.9° |
| C7 | N | C4 | H13 | 180.0° | 180.0° |
| C7 | N | C4 | C3 | 102.4° | 85.0° |
| C7 | N | C4 | C5 | 134.9° | 155.0° |
| C7 | N | C4 | H1 | 16.1° | 35.0° |
| N | C7 | C8 | H6 | 45.9° | 55.7° |
| N | C4 | C3 | C5 | 122.7° | 120.0° |
| N | C4 | C3 | H1 | 119.0° | 119.9° |
| N | C4 | C3 | C2 | 176.1° | 180.0° |
| N | C4 | C5 | H1 | 119.3° | 120.0° |
| N | C4 | C5 | C6 | 176.1° | 179.9° |
| N | C4 | C5 | H2 | 63.6° | 60.0° |
| N | C4 | C5 | H3 | 55.7° | 60.0° |
| N | C4 | C3 | H14 | 55.7° | 60.0° |
| N | C4 | C3 | H15 | 63.6° | 59.9° |
| C4 | C3 | C2 | H14 | 120.4° | 120.0° |
| C4 | C3 | C2 | H15 | 120.4° | 120.0° |
| C3 | C4 | C5 | H1 | 118.3° | 120.0° |
| C3 | C4 | C5 | C6 | 53.6° | 60.0° |
| C4 | C3 | C2 | C1 | 55.9° | 60.0° |
| C3 | C4 | C5 | H2 | 174.0° | 180.0° |
| C3 | C4 | C5 | H3 | 66.7° | 60.1° |
| C3 | C4 | N | H13 | 77.6° | 95.0° |
| C4 | C3 | H14 | H15 | 118.9° | 120.0° |
| C4 | C3 | C2 | H16 | 176.3° | 180.0° |
| C4 | C3 | C2 | H17 | 64.5° | 60.0° |
| C2 | C3 | C4 | C5 | 53.4° | 60.0° |
| C3 | C2 | C1 | H16 | 120.3° | 120.0° |
| C3 | C2 | C1 | H17 | 120.4° | 120.0° |
| C3 | C2 | C1 | C6 | 56.5° | 60.0° |
| C3 | C2 | C1 | C | 178.8° | 180.0° |
| C2 | C3 | C4 | H1 | 65.0° | 60.0° |
| C2 | C3 | H14 | H15 | 118.9° | 120.0° |
| C3 | C2 | H16 | H17 | 118.9° | 120.0° |
| C3 | C2 | C1 | H18 | 60.4° | 60.0° |
| C4 | C5 | C6 | H2 | 120.3° | 120.0° |
| C4 | C5 | C6 | H3 | 120.3° | 120.0° |
| C4 | C5 | C6 | C1 | 56.4° | 60.0° |
| C4 | C5 | H2 | H3 | 119.0° | 120.0° |
| C4 | C5 | C6 | H4 | 63.9° | 60.0° |
| C4 | C5 | C6 | H5 | 176.7° | 180.0° |
| C5 | C4 | N | H13 | 45.1° | 25.0° |
| C5 | C4 | C3 | H14 | 67.0° | 60.0° |
| C5 | C4 | C3 | H15 | 173.7° | 180.0° |
| C5 | C6 | C1 | C2 | 56.8° | 60.0° |
| C5 | C6 | C1 | H4 | 120.4° | 120.0° |
| C5 | C6 | C1 | H5 | 120.3° | 120.0° |
| C5 | C6 | C1 | C | 178.4° | 180.0° |
| C6 | C5 | C4 | H1 | 64.7° | 60.0° |
| C6 | C5 | H2 | H3 | 118.9° | 120.0° |
| C5 | C6 | H4 | H5 | 118.9° | 120.0° |
| C5 | C6 | C1 | H18 | 60.1° | 60.0° |
| C2 | C1 | C6 | C | 124.8° | 120.0° |
| C2 | C1 | C6 | H18 | 116.9° | 120.0° |
| C2 | C1 | C | H18 | 118.5° | 120.0° |
| C2 | C1 | C6 | H4 | 63.5° | 60.0° |
| C2 | C1 | C6 | H5 | 177.1° | 180.0° |
| C1 | C2 | C3 | H14 | 64.5° | 60.0° |
| C1 | C2 | C3 | H15 | 176.3° | 180.0° |
| C1 | C2 | H16 | H17 | 118.9° | 120.0° |
| C2 | C1 | C | H19 | 180.0° | 60.0° |
| C2 | C1 | C | H20 | 60.0° | 180.0° |
| C2 | C1 | C | H21 | 60.0° | 60.0° |
| C6 | C1 | C | H18 | 118.3° | 120.0° |
| C1 | C6 | C5 | H2 | 176.7° | 180.0° |
| C1 | C6 | C5 | H3 | 63.9° | 60.0° |
| C1 | C6 | H4 | H5 | 119.0° | 120.0° |
| C6 | C1 | C2 | H16 | 176.9° | 180.0° |
| C6 | C1 | C2 | H17 | 63.8° | 60.0° |
| C6 | C1 | C | H19 | 56.8° | 60.0° |
| C6 | C1 | C | H20 | 176.8° | 60.0° |
| C6 | C1 | C | H21 | 63.2° | 180.0° |
| C | C1 | C6 | H4 | 61.3° | 60.0° |
| C | C1 | C6 | H5 | 58.1° | 60.0° |
| C | C1 | C2 | H16 | 58.4° | 60.0° |
| C | C1 | C2 | H17 | 60.8° | 60.0° |
| C1 | C | H19 | H20 | 120.0° | 120.0° |
| C1 | C | H19 | H21 | 120.0° | 119.9° |
| C1 | C | H20 | H21 | 120.0° | 120.0° |
| H1 | C4 | C5 | H2 | 55.6° | 60.0° |
| H1 | C4 | C5 | H3 | 175.0° | 180.0° |
| H1 | C4 | N | H13 | 163.9° | 145.0° |
| H1 | C4 | C3 | H14 | 174.7° | 180.0° |
| H1 | C4 | C3 | H15 | 55.4° | 60.0° |
| H2 | C5 | C6 | H4 | 56.4° | 60.0° |
| H2 | C5 | C6 | H5 | 62.9° | 60.0° |
| H3 | C5 | C6 | H4 | 175.7° | 180.0° |
| H3 | C5 | C6 | H5 | 56.4° | 60.0° |
| H4 | C6 | C1 | H18 | 179.6° | 180.0° |
| H5 | C6 | C1 | H18 | 60.2° | 60.0° |
| H6 | C8 | C9 | H7 | 112.2° | 1.1° |
| H6 | C8 | C9 | H8 | 9.6° | 123.7° |
| H7 | C9 | C10 | H9 | 8.4° | 20.5° |
| H7 | C9 | C10 | H10 | 129.9° | 144.1° |
| H8 | C9 | C10 | H9 | 113.4° | 102.1° |
| H8 | C9 | C10 | H10 | 8.1° | 21.4° |
| H9 | C10 | C11 | H11 | 96.1° | 36.8° |
| H9 | C10 | C11 | H12 | 24.7° | 86.2° |
| H10 | C10 | C11 | H11 | 25.4° | 160.4° |
| H10 | C10 | C11 | H12 | 146.2° | 37.3° |
| H14 | C3 | C2 | H16 | 55.9° | 60.0° |
| H14 | C3 | C2 | H17 | 175.2° | 180.0° |
| H15 | C3 | C2 | H16 | 63.4° | 60.0° |
| H15 | C3 | C2 | H17 | 55.9° | 60.0° |
| H16 | C2 | C1 | H18 | 60.0° | 60.0° |
| H17 | C2 | C1 | H18 | 179.3° | 180.0° |
| H18 | C1 | C | H19 | 61.5° | 180.0° |
| H18 | C1 | C | H20 | 58.5° | 60.0° |
| H18 | C1 | C | H21 | 178.5° | 60.1° |
| H19 | C | H20 | H21 | 120.0° | 120.0° |
