47L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| N | C1 | sing | 1.46Å | 1.45Å | |
| N | C | sing | 1.35Å | 1.33Å | |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C6 | C | sing | 1.51Å | 1.51Å | |
| C6 | C11 | sing | 1.53Å | 1.53Å | |
| C | O | doub | 1.21Å | 1.23Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| O1 | C2 | sing | 1.44Å | 1.43Å | |
| O1 | C5 | sing | 1.44Å | 1.43Å | |
| C2 | C3 | sing | 1.55Å | 1.52Å | |
| C3 | C4 | sing | 1.55Å | 1.52Å | |
| C5 | C4 | sing | 1.54Å | 1.52Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| N | H16 | sing | 0.97Å | 1.00Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å | |
| C2 | H19 | sing | 1.09Å | 1.10Å | |
| C3 | H20 | sing | 1.09Å | 1.10Å | |
| C3 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C8 | C9 | 111.3° | 109.5° |
| C8 | C7 | C6 | 111.5° | 109.5° |
| C8 | C7 | H6 | 108.9° | 109.5° |
| C8 | C7 | H7 | 109.0° | 109.4° |
| C7 | C8 | H8 | 109.0° | 109.5° |
| C7 | C8 | H9 | 109.0° | 109.5° |
| C8 | C9 | C10 | 110.7° | 109.4° |
| C9 | C8 | H8 | 109.0° | 109.5° |
| C9 | C8 | H9 | 109.0° | 109.4° |
| C8 | C9 | H10 | 109.2° | 109.5° |
| C8 | C9 | H11 | 109.2° | 109.5° |
| C1 | N | C | 122.4° | 120.0° |
| N | C1 | C2 | 112.7° | 109.5° |
| C1 | N | H16 | 118.8° | 120.0° |
| N | C1 | H17 | 108.6° | 109.5° |
| N | C1 | H18 | 108.7° | 109.4° |
| N | C | C6 | 115.4° | 120.0° |
| N | C | O | 122.6° | 120.0° |
| C | N | H16 | 118.8° | 120.0° |
| C7 | C6 | C | 111.2° | 109.4° |
| C7 | C6 | C11 | 109.1° | 109.5° |
| C7 | C6 | H5 | 108.4° | 109.5° |
| C6 | C7 | H6 | 109.0° | 109.5° |
| C6 | C7 | H7 | 109.0° | 109.5° |
| C1 | C2 | O1 | 108.1° | 110.7° |
| C1 | C2 | C3 | 113.2° | 110.6° |
| C2 | C1 | H17 | 108.7° | 109.5° |
| C2 | C1 | H18 | 108.7° | 109.5° |
| C1 | C2 | H19 | 109.8° | 110.6° |
| C | C6 | C11 | 110.9° | 109.4° |
| C6 | C | O | 121.9° | 120.0° |
| C | C6 | H5 | 108.7° | 109.5° |
| C6 | C11 | C10 | 111.4° | 109.5° |
| C11 | C6 | H5 | 108.4° | 109.5° |
| C6 | C11 | H14 | 109.0° | 109.5° |
| C6 | C11 | H15 | 109.0° | 109.5° |
| C9 | C10 | C11 | 111.3° | 109.5° |
| C10 | C9 | H10 | 109.2° | 109.5° |
| C10 | C9 | H11 | 109.2° | 109.5° |
| C9 | C10 | H12 | 109.0° | 109.5° |
| C9 | C10 | H13 | 109.0° | 109.4° |
| C11 | C10 | H12 | 109.0° | 109.5° |
| C11 | C10 | H13 | 109.0° | 109.5° |
| C10 | C11 | H14 | 109.0° | 109.5° |
| C10 | C11 | H15 | 109.0° | 109.5° |
| C2 | O1 | C5 | 110.1° | 107.0° |
| O1 | C2 | C3 | 104.7° | 103.6° |
| O1 | C2 | H19 | 111.1° | 110.6° |
| O1 | C5 | C4 | 107.1° | 107.3° |
| O1 | C5 | H3 | 110.1° | 109.9° |
| O1 | C5 | H4 | 110.1° | 110.0° |
| C2 | C3 | C4 | 102.8° | 102.0° |
| C3 | C2 | H19 | 109.8° | 110.6° |
| C2 | C3 | H20 | 111.1° | 110.9° |
| C2 | C3 | H21 | 111.1° | 110.9° |
| C3 | C4 | C5 | 103.3° | 104.3° |
| C3 | C4 | H1 | 111.0° | 110.5° |
| C3 | C4 | H2 | 111.0° | 110.6° |
| C4 | C3 | H20 | 111.1° | 110.9° |
| C4 | C3 | H21 | 111.1° | 111.0° |
| C5 | C4 | H1 | 111.0° | 110.4° |
| C5 | C4 | H2 | 111.0° | 110.5° |
| C4 | C5 | H3 | 110.1° | 109.9° |
| C4 | C5 | H4 | 110.1° | 109.9° |
| H1 | C4 | H2 | 109.5° | 110.4° |
| H3 | C5 | H4 | 109.5° | 109.9° |
| H6 | C7 | H7 | 109.5° | 109.5° |
| H8 | C8 | H9 | 109.5° | 109.4° |
| H10 | C9 | H11 | 109.4° | 109.5° |
| H12 | C10 | H13 | 109.4° | 109.4° |
| H14 | C11 | H15 | 109.4° | 109.4° |
| H17 | C1 | H18 | 109.5° | 109.5° |
| H20 | C3 | H21 | 109.5° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C8 | C9 | H8 | 120.3° | 120.0° |
| C7 | C8 | C9 | H9 | 120.3° | 120.0° |
| C8 | C7 | C6 | H6 | 120.3° | 120.0° |
| C8 | C7 | C6 | H7 | 120.3° | 120.0° |
| C8 | C7 | C6 | C | 179.0° | 180.0° |
| C8 | C7 | C6 | C11 | 56.4° | 60.0° |
| C7 | C8 | C9 | C10 | 55.6° | 60.0° |
| C8 | C7 | C6 | H5 | 61.6° | 60.0° |
| C8 | C7 | H6 | H7 | 119.1° | 120.0° |
| C7 | C8 | H8 | H9 | 119.2° | 120.0° |
| C7 | C8 | C9 | H10 | 175.9° | 180.0° |
| C7 | C8 | C9 | H11 | 64.5° | 60.0° |
| C9 | C8 | C7 | C6 | 56.8° | 60.0° |
| C8 | C9 | C10 | H10 | 120.2° | 120.0° |
| C8 | C9 | C10 | H11 | 120.2° | 120.0° |
| C8 | C9 | C10 | C11 | 55.8° | 60.0° |
| C9 | C8 | C7 | H6 | 63.5° | 180.0° |
| C9 | C8 | C7 | H7 | 177.1° | 60.0° |
| C9 | C8 | H8 | H9 | 119.1° | 119.9° |
| C8 | C9 | H10 | H11 | 119.4° | 120.0° |
| C8 | C9 | C10 | H12 | 64.5° | 60.0° |
| C8 | C9 | C10 | H13 | 176.1° | 180.0° |
| C1 | N | C | H16 | 180.0° | 180.0° |
| N | C1 | C2 | H17 | 120.4° | 120.0° |
| N | C1 | C2 | H18 | 120.5° | 120.0° |
| C1 | N | C | C6 | 173.0° | 180.0° |
| C1 | N | C | O | 5.9° | 0.0° |
| N | C1 | C2 | O1 | 64.4° | 65.8° |
| N | C1 | C2 | C3 | 180.0° | 180.0° |
| N | C1 | H17 | H18 | 118.6° | 119.9° |
| N | C1 | C2 | H19 | 56.9° | 57.2° |
| N | C | C6 | C7 | 123.1° | 60.0° |
| C | N | C1 | C2 | 60.5° | 180.0° |
| N | C | C6 | O | 178.8° | 179.9° |
| N | C | C6 | C11 | 115.3° | 180.0° |
| N | C | C6 | H5 | 3.8° | 60.0° |
| C | N | C1 | H17 | 60.0° | 60.0° |
| C | N | C1 | H18 | 179.0° | 60.0° |
| C7 | C6 | C | C11 | 121.6° | 120.0° |
| C7 | C6 | C | H5 | 119.3° | 120.0° |
| C7 | C6 | C11 | H5 | 117.9° | 120.0° |
| C7 | C6 | C | O | 58.0° | 120.0° |
| C7 | C6 | C11 | C10 | 56.5° | 60.0° |
| C6 | C7 | H6 | H7 | 119.1° | 120.0° |
| C6 | C7 | C8 | H8 | 63.5° | 60.0° |
| C6 | C7 | C8 | H9 | 177.1° | 180.0° |
| C7 | C6 | C11 | H14 | 63.8° | 60.0° |
| C7 | C6 | C11 | H15 | 176.8° | 180.0° |
| C1 | C2 | O1 | C3 | 121.0° | 118.6° |
| C1 | C2 | O1 | H19 | 120.5° | 122.9° |
| C1 | C2 | O1 | C5 | 144.4° | 158.6° |
| C1 | C2 | C3 | H19 | 123.1° | 122.8° |
| C1 | C2 | C3 | C4 | 151.6° | 155.6° |
| C2 | C1 | N | H16 | 119.5° | 0.0° |
| C2 | C1 | H17 | H18 | 118.5° | 120.0° |
| C1 | C2 | C3 | H20 | 89.5° | 37.5° |
| C1 | C2 | C3 | H21 | 32.6° | 86.1° |
| C | C6 | C11 | H5 | 119.2° | 120.0° |
| C | C6 | C11 | C10 | 179.3° | 180.0° |
| C | C6 | C7 | H6 | 58.7° | 60.0° |
| C | C6 | C7 | H7 | 60.7° | 60.0° |
| C | C6 | C11 | H14 | 59.0° | 60.0° |
| C | C6 | C11 | H15 | 60.4° | 60.0° |
| C6 | C | N | H16 | 7.0° | 0.0° |
| C11 | C6 | C | O | 63.6° | 0.1° |
| C6 | C11 | C10 | C9 | 57.1° | 60.0° |
| C6 | C11 | C10 | H14 | 120.3° | 120.0° |
| C6 | C11 | C10 | H15 | 120.3° | 120.0° |
| C11 | C6 | C7 | H6 | 63.9° | 180.0° |
| C11 | C6 | C7 | H7 | 176.7° | 59.9° |
| C6 | C11 | C10 | H12 | 63.2° | 60.0° |
| C6 | C11 | C10 | H13 | 177.4° | 180.0° |
| C6 | C11 | H14 | H15 | 119.1° | 120.0° |
| O | C | C6 | H5 | 177.4° | 120.0° |
| O | C | N | H16 | 174.1° | 180.0° |
| C9 | C10 | C11 | H12 | 120.3° | 120.0° |
| C9 | C10 | C11 | H13 | 120.3° | 120.0° |
| C10 | C9 | C8 | H8 | 64.7° | 60.0° |
| C10 | C9 | C8 | H9 | 175.9° | 180.0° |
| C10 | C9 | H10 | H11 | 119.5° | 120.0° |
| C9 | C10 | H12 | H13 | 119.2° | 119.9° |
| C9 | C10 | C11 | H14 | 63.2° | 60.0° |
| C9 | C10 | C11 | H15 | 177.4° | 180.0° |
| C10 | C11 | C6 | H5 | 61.4° | 60.0° |
| C11 | C10 | C9 | H10 | 176.0° | 180.0° |
| C11 | C10 | C9 | H11 | 64.4° | 60.0° |
| C11 | C10 | H12 | H13 | 119.2° | 120.0° |
| C10 | C11 | H14 | H15 | 119.1° | 120.0° |
| O1 | C2 | C3 | H19 | 119.3° | 118.5° |
| O1 | C2 | C3 | C4 | 34.0° | 36.9° |
| C2 | O1 | C5 | C4 | 3.0° | 26.5° |
| C2 | O1 | C5 | H3 | 122.7° | 92.9° |
| C2 | O1 | C5 | H4 | 116.6° | 146.0° |
| O1 | C2 | C1 | H17 | 175.1° | 174.2° |
| O1 | C2 | C1 | H18 | 56.0° | 54.2° |
| O1 | C2 | C3 | H20 | 152.9° | 81.2° |
| O1 | C2 | C3 | H21 | 84.9° | 155.2° |
| C5 | O1 | C2 | C3 | 23.4° | 40.0° |
| O1 | C5 | C4 | C3 | 18.5° | 2.1° |
| O1 | C5 | C4 | H3 | 119.6° | 119.5° |
| O1 | C5 | C4 | H4 | 119.6° | 119.6° |
| O1 | C5 | C4 | H1 | 100.6° | 116.6° |
| O1 | C5 | C4 | H2 | 137.5° | 120.9° |
| O1 | C5 | H3 | H4 | 121.1° | 121.2° |
| C5 | O1 | C2 | H19 | 95.1° | 78.5° |
| C2 | C3 | C4 | H20 | 118.9° | 118.2° |
| C2 | C3 | C4 | H21 | 118.9° | 118.2° |
| C2 | C3 | C4 | C5 | 31.5° | 20.8° |
| C2 | C3 | C4 | H1 | 87.5° | 139.4° |
| C2 | C3 | C4 | H2 | 150.5° | 98.0° |
| C3 | C2 | C1 | H17 | 59.5° | 60.0° |
| C3 | C2 | C1 | H18 | 59.5° | 60.0° |
| C2 | C3 | H20 | H21 | 123.1° | 123.6° |
| C3 | C4 | C5 | H1 | 119.0° | 118.7° |
| C3 | C4 | C5 | H2 | 119.0° | 118.8° |
| C3 | C4 | H1 | H2 | 122.9° | 122.7° |
| C3 | C4 | C5 | H3 | 101.2° | 117.4° |
| C3 | C4 | C5 | H4 | 138.1° | 121.6° |
| C4 | C3 | C2 | H19 | 85.3° | 81.6° |
| C4 | C3 | H20 | H21 | 123.1° | 123.8° |
| C5 | C4 | H1 | H2 | 122.8° | 122.5° |
| C4 | C5 | H3 | H4 | 121.1° | 121.0° |
| C5 | C4 | C3 | H20 | 150.4° | 97.4° |
| C5 | C4 | C3 | H21 | 87.4° | 138.9° |
| H1 | C4 | C5 | H3 | 139.8° | 123.9° |
| H1 | C4 | C5 | H4 | 19.1° | 2.9° |
| H1 | C4 | C3 | H20 | 31.4° | 21.3° |
| H1 | C4 | C3 | H21 | 153.5° | 102.4° |
| H2 | C4 | C5 | H3 | 17.8° | 1.4° |
| H2 | C4 | C5 | H4 | 102.9° | 119.5° |
| H2 | C4 | C3 | H20 | 90.6° | 143.9° |
| H2 | C4 | C3 | H21 | 31.6° | 20.2° |
| H5 | C6 | C7 | H6 | 178.2° | 60.0° |
| H5 | C6 | C7 | H7 | 58.8° | 180.0° |
| H5 | C6 | C11 | H14 | 178.3° | 180.0° |
| H5 | C6 | C11 | H15 | 58.9° | 60.0° |
| H6 | C7 | C8 | H8 | 176.2° | 60.0° |
| H6 | C7 | C8 | H9 | 56.8° | 60.0° |
| H7 | C7 | C8 | H8 | 56.9° | 180.0° |
| H7 | C7 | C8 | H9 | 62.6° | 60.0° |
| H8 | C8 | C9 | H10 | 55.6° | 60.0° |
| H8 | C8 | C9 | H11 | 175.1° | NaN° |
| H9 | C8 | C9 | H10 | 63.8° | 60.0° |
| H9 | C8 | C9 | H11 | 55.8° | 60.1° |
| H10 | C9 | C10 | H12 | 55.7° | 59.9° |
| H10 | C9 | C10 | H13 | 63.7° | 60.0° |
| H11 | C9 | C10 | H12 | 175.3° | 180.0° |
| H11 | C9 | C10 | H13 | 55.9° | 60.1° |
| H12 | C10 | C11 | H14 | 176.5° | 180.0° |
| H12 | C10 | C11 | H15 | 57.1° | 60.0° |
| H13 | C10 | C11 | H14 | 57.0° | 60.0° |
| H13 | C10 | C11 | H15 | 62.3° | 60.0° |
| H16 | N | C1 | H17 | 120.0° | 120.0° |
| H16 | N | C1 | H18 | 1.0° | 120.0° |
| H17 | C1 | C2 | H19 | 63.6° | 62.9° |
| H18 | C1 | C2 | H19 | 177.4° | 177.1° |
| H19 | C2 | C3 | H20 | 33.6° | 160.3° |
| H19 | C2 | C3 | H21 | 155.8° | 36.7° |
