8JT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | O | sing | 1.44Å | 1.43Å | |
| C12 | O1 | sing | 1.44Å | 1.42Å | |
| O | C3 | sing | 1.36Å | 1.37Å | |
| O1 | C2 | sing | 1.36Å | 1.38Å | |
| C3 | C2 | doub | 1.39Å | 1.36Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.37Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| C6 | N | sing | 1.47Å | 1.49Å | |
| C8 | C7 | sing | 1.54Å | 1.53Å | |
| C8 | C9 | sing | 1.55Å | 1.51Å | |
| N | C7 | sing | 1.47Å | 1.51Å | |
| C7 | C11 | sing | 1.54Å | 1.53Å | |
| C9 | C10 | sing | 1.55Å | 1.41Å | |
| C11 | C10 | sing | 1.54Å | 1.52Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.08Å | 1.08Å | |
| C | H16 | sing | 1.08Å | 1.08Å | |
| N | H18 | sing | 1.01Å | 1.00Å | |
| N | H17 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C12 | O1 | 108.2° | 103.8° |
| C12 | O | C3 | 105.5° | 105.5° |
| O | C12 | H13 | 109.8° | 110.5° |
| O | C12 | H14 | 109.8° | 110.5° |
| C12 | O1 | C2 | 105.6° | 105.6° |
| O1 | C12 | H13 | 109.8° | 110.5° |
| O1 | C12 | H14 | 109.8° | 110.7° |
| O | C3 | C2 | 110.3° | 108.7° |
| O | C3 | C4 | 128.4° | 131.5° |
| O1 | C2 | C3 | 109.8° | 108.6° |
| O1 | C2 | C1 | 128.7° | 131.6° |
| C2 | C3 | C4 | 121.3° | 119.8° |
| C3 | C2 | C1 | 121.3° | 119.8° |
| C3 | C4 | C5 | 119.0° | 120.0° |
| C3 | C4 | H1 | 120.5° | 120.0° |
| C2 | C1 | C | 117.6° | 120.1° |
| C2 | C1 | H15 | 121.2° | 120.0° |
| C4 | C5 | C | 119.3° | 120.1° |
| C4 | C5 | C6 | 119.6° | 119.9° |
| C5 | C4 | H1 | 120.5° | 120.0° |
| C1 | C | C5 | 121.4° | 120.2° |
| C | C1 | H15 | 121.2° | 120.0° |
| C1 | C | H16 | 119.3° | 119.9° |
| C | C5 | C6 | 121.0° | 120.0° |
| C5 | C | H16 | 119.3° | 119.9° |
| C5 | C6 | N | 113.3° | 109.5° |
| C5 | C6 | H3 | 108.5° | 109.5° |
| C5 | C6 | H2 | 108.5° | 109.5° |
| C6 | N | C7 | 115.0° | 109.5° |
| N | C6 | H3 | 108.5° | 109.4° |
| N | C6 | H2 | 108.5° | 109.5° |
| C6 | N | H18 | 108.1° | 109.5° |
| C6 | N | H17 | 108.1° | 109.5° |
| C7 | C8 | C9 | 107.2° | 104.2° |
| C8 | C7 | N | 113.5° | 110.1° |
| C8 | C7 | C11 | 102.7° | 106.7° |
| C8 | C7 | H4 | 109.2° | 110.0° |
| C7 | C8 | H5 | 110.1° | 110.5° |
| C7 | C8 | H6 | 110.1° | 110.6° |
| C8 | C9 | C10 | 104.2° | 102.7° |
| C9 | C8 | H5 | 110.0° | 110.4° |
| C9 | C8 | H6 | 110.0° | 110.4° |
| C8 | C9 | H8 | 110.7° | 110.8° |
| C8 | C9 | H7 | 110.8° | 110.8° |
| N | C7 | C11 | 112.5° | 110.0° |
| N | C7 | H4 | 109.4° | 110.0° |
| C7 | N | H18 | 108.1° | 109.5° |
| C7 | N | H17 | 108.1° | 109.4° |
| C7 | C11 | C10 | 105.7° | 106.6° |
| C11 | C7 | H4 | 109.2° | 110.0° |
| C7 | C11 | H11 | 110.4° | 110.1° |
| C7 | C11 | H12 | 110.4° | 110.0° |
| C9 | C10 | C11 | 104.3° | 104.2° |
| C10 | C9 | H8 | 110.8° | 110.8° |
| C10 | C9 | H7 | 110.7° | 110.7° |
| C9 | C10 | H10 | 110.7° | 110.5° |
| C9 | C10 | H9 | 110.7° | 110.5° |
| C11 | C10 | H10 | 110.8° | 110.5° |
| C11 | C10 | H9 | 110.8° | 110.6° |
| C10 | C11 | H11 | 110.4° | 110.0° |
| C10 | C11 | H12 | 110.4° | 110.0° |
| H3 | C6 | H2 | 109.5° | 109.5° |
| H5 | C8 | H6 | 109.4° | 110.6° |
| H8 | C9 | H7 | 109.5° | 110.8° |
| H10 | C10 | H9 | 109.4° | 110.4° |
| H11 | C11 | H12 | 109.5° | 110.1° |
| H13 | C12 | H14 | 109.5° | 110.7° |
| H18 | N | H17 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C12 | O1 | H13 | 119.8° | 118.5° |
| O | C12 | O1 | H14 | 119.8° | 118.6° |
| O | C12 | O1 | C2 | 7.8° | 26.9° |
| C12 | O | C3 | C2 | 1.7° | 17.3° |
| C12 | O | C3 | C4 | 177.5° | 162.7° |
| O | C12 | H13 | H14 | 120.6° | 122.8° |
| O1 | C12 | O | C3 | 5.9° | 27.0° |
| C12 | O1 | C2 | C3 | 6.8° | 17.1° |
| C12 | O1 | C2 | C1 | 177.2° | 162.2° |
| O1 | C12 | H13 | H14 | 120.6° | 123.0° |
| O | C3 | C2 | O1 | 3.3° | 0.2° |
| O | C3 | C2 | C4 | 179.3° | 180.0° |
| O | C3 | C2 | C1 | 179.7° | 179.5° |
| O | C3 | C4 | C5 | 179.0° | 179.9° |
| O | C3 | C4 | H1 | 1.1° | 0.3° |
| C3 | O | C12 | H13 | 125.7° | 91.4° |
| C3 | O | C12 | H14 | 113.9° | 145.7° |
| O1 | C2 | C3 | C1 | 176.3° | 179.4° |
| O1 | C2 | C3 | C4 | 177.4° | 179.9° |
| O1 | C2 | C1 | C | 177.0° | 179.9° |
| C2 | O1 | C12 | H13 | 127.6° | 91.5° |
| C2 | O1 | C12 | H14 | 112.0° | 145.5° |
| O1 | C2 | C1 | H15 | 3.0° | 0.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C3 | C2 | C1 | C | 1.4° | 0.7° |
| C2 | C3 | C4 | H1 | 179.8° | 179.7° |
| C3 | C2 | C1 | H15 | 178.6° | 179.2° |
| C4 | C3 | C2 | C1 | 1.0° | 0.5° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C3 | C4 | C5 | C | 1.0° | 0.3° |
| C3 | C4 | C5 | C6 | 175.4° | 179.7° |
| C2 | C1 | C | H15 | 180.0° | 179.9° |
| C2 | C1 | C | C5 | 0.6° | 0.4° |
| C2 | C1 | C | H16 | 179.5° | 179.5° |
| C4 | C5 | C | C1 | 0.6° | 0.1° |
| C4 | C5 | C | C6 | 176.3° | 179.9° |
| C4 | C5 | C6 | N | 106.2° | 90.1° |
| C4 | C5 | C6 | H3 | 133.3° | 150.0° |
| C4 | C5 | C6 | H2 | 14.4° | 30.0° |
| C4 | C5 | C | H16 | 179.4° | 180.0° |
| C1 | C | C5 | H16 | 180.0° | 179.9° |
| C1 | C | C5 | C6 | 175.7° | 180.0° |
| C | C5 | C6 | N | 77.6° | 90.0° |
| C | C5 | C4 | H1 | 179.0° | 180.0° |
| C | C5 | C6 | H3 | 43.0° | 30.0° |
| C | C5 | C6 | H2 | 161.9° | 150.0° |
| C5 | C | C1 | H15 | 179.4° | 179.5° |
| C5 | C6 | N | H3 | 120.6° | 120.0° |
| C5 | C6 | N | H2 | 120.6° | 120.1° |
| C5 | C6 | N | C7 | 66.5° | 179.9° |
| C6 | C5 | C4 | H1 | 4.7° | 0.1° |
| C5 | C6 | H3 | H2 | 118.3° | 120.0° |
| C6 | C5 | C | H16 | 4.3° | 0.1° |
| C5 | C6 | N | H18 | 54.3° | 60.0° |
| C5 | C6 | N | H17 | 172.7° | 59.9° |
| C6 | N | C7 | C8 | 63.2° | 67.8° |
| C6 | N | C7 | H18 | 120.8° | 120.0° |
| C6 | N | C7 | H17 | 120.8° | 120.0° |
| C6 | N | C7 | C11 | 179.3° | 175.0° |
| N | C6 | H3 | H2 | 118.2° | 120.0° |
| C6 | N | C7 | H4 | 59.1° | 53.6° |
| C6 | N | H18 | H17 | 117.5° | 120.0° |
| C7 | C8 | C9 | H5 | 119.7° | 118.7° |
| C7 | C8 | C9 | H6 | 119.7° | 118.7° |
| C8 | C7 | N | C11 | 116.1° | 117.3° |
| C8 | C7 | N | H4 | 122.2° | 121.4° |
| C8 | C7 | C11 | H4 | 115.9° | 119.3° |
| C7 | C8 | C9 | C10 | 31.2° | 37.9° |
| C8 | C7 | C11 | C10 | 14.8° | 0.0° |
| C7 | C8 | H5 | H6 | 121.1° | 122.7° |
| C7 | C8 | C9 | H8 | 150.4° | 156.2° |
| C7 | C8 | C9 | H7 | 87.9° | 80.4° |
| C8 | C7 | C11 | H11 | 104.6° | 119.3° |
| C8 | C7 | C11 | H12 | 134.3° | 119.3° |
| C8 | C7 | N | H18 | 176.0° | 172.2° |
| C8 | C7 | N | H17 | 57.7° | 52.2° |
| C9 | C8 | C7 | N | 130.6° | 142.9° |
| C9 | C8 | C7 | C11 | 8.8° | 23.6° |
| C8 | C9 | C10 | H8 | 119.1° | 118.3° |
| C8 | C9 | C10 | H7 | 119.2° | 118.3° |
| C8 | C9 | C10 | C11 | 40.1° | 37.9° |
| C9 | C8 | C7 | H4 | 107.1° | 95.7° |
| C9 | C8 | H5 | H6 | 121.1° | 122.5° |
| C8 | C9 | H8 | H7 | 122.4° | 123.4° |
| C8 | C9 | C10 | H10 | 79.1° | 80.8° |
| C8 | C9 | C10 | H9 | 159.3° | 156.7° |
| N | C7 | C11 | H4 | 121.8° | 121.3° |
| N | C7 | C11 | C10 | 107.6° | 119.4° |
| C7 | N | C6 | H3 | 172.9° | 59.9° |
| C7 | N | C6 | H2 | 54.1° | 60.0° |
| N | C7 | C8 | H5 | 10.9° | 24.3° |
| N | C7 | C8 | H6 | 109.8° | 98.4° |
| N | C7 | C11 | H11 | 133.0° | 121.3° |
| N | C7 | C11 | H12 | 11.9° | 0.1° |
| C7 | N | H18 | H17 | 117.5° | 120.0° |
| C7 | C11 | C10 | C9 | 35.1° | 23.6° |
| C7 | C11 | C10 | H11 | 119.4° | 119.3° |
| C7 | C11 | C10 | H12 | 119.4° | 119.3° |
| C11 | C7 | C8 | H5 | 110.8° | 95.0° |
| C11 | C7 | C8 | H6 | 128.5° | 142.2° |
| C7 | C11 | C10 | H10 | 84.1° | 95.1° |
| C7 | C11 | C10 | H9 | 154.3° | 142.3° |
| C7 | C11 | H11 | H12 | 121.7° | 121.4° |
| C11 | C7 | N | H18 | 59.9° | 54.9° |
| C11 | C7 | N | H17 | 58.4° | 65.0° |
| C9 | C10 | C11 | H10 | 119.2° | 118.7° |
| C9 | C10 | C11 | H9 | 119.2° | 118.7° |
| C10 | C9 | C8 | H5 | 88.4° | 80.8° |
| C10 | C9 | C8 | H6 | 150.9° | 156.6° |
| C10 | C9 | H8 | H7 | 122.4° | 123.3° |
| C9 | C10 | H10 | H9 | 122.4° | 122.5° |
| C9 | C10 | C11 | H11 | 84.3° | 95.7° |
| C9 | C10 | C11 | H12 | 154.5° | 142.9° |
| C10 | C11 | C7 | H4 | 130.7° | 119.3° |
| C11 | C10 | C9 | H8 | 159.3° | 156.3° |
| C11 | C10 | C9 | H7 | 79.0° | 80.4° |
| C11 | C10 | H10 | H9 | 122.4° | 122.7° |
| C10 | C11 | H11 | H12 | 121.8° | 121.4° |
| H3 | C6 | N | H18 | 66.2° | 180.0° |
| H3 | C6 | N | H17 | 52.1° | 60.0° |
| H2 | C6 | N | H18 | 174.9° | 60.0° |
| H2 | C6 | N | H17 | 66.7° | 180.0° |
| H4 | C7 | C8 | H5 | 133.3° | 145.7° |
| H4 | C7 | C8 | H6 | 12.6° | 23.0° |
| H4 | C7 | C11 | H11 | 11.3° | 0.0° |
| H4 | C7 | C11 | H12 | 109.9° | 121.5° |
| H4 | C7 | N | H18 | 61.8° | 66.4° |
| H4 | C7 | N | H17 | 179.9° | 173.6° |
| H5 | C8 | C9 | H8 | 30.7° | 37.6° |
| H5 | C8 | C9 | H7 | 152.4° | 161.0° |
| H6 | C8 | C9 | H8 | 90.0° | 85.1° |
| H6 | C8 | C9 | H7 | 31.7° | 38.4° |
| H8 | C9 | C10 | H10 | 40.1° | 37.6° |
| H8 | C9 | C10 | H9 | 81.5° | 84.9° |
| H7 | C9 | C10 | H10 | 161.8° | 160.9° |
| H7 | C9 | C10 | H9 | 40.2° | 38.4° |
| H10 | C10 | C11 | H11 | 156.5° | 145.6° |
| H10 | C10 | C11 | H12 | 35.3° | 24.2° |
| H9 | C10 | C11 | H11 | 34.9° | 23.0° |
| H9 | C10 | C11 | H12 | 86.3° | 98.4° |
| H15 | C1 | C | H16 | 0.6° | 0.6° |
