45N
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C10 | sing | 1.54Å | 1.46Å | |
| C9 | C8 | sing | 1.54Å | 1.51Å | |
| C10 | C11 | sing | 1.55Å | 1.51Å | |
| C8 | C7 | sing | 1.54Å | 1.53Å | |
| C11 | C7 | sing | 1.55Å | 1.53Å | |
| C7 | N | sing | 1.47Å | 1.51Å | |
| N | C6 | sing | 1.47Å | 1.50Å | |
| O | C12 | sing | 1.44Å | 1.43Å | |
| O | C3 | sing | 1.37Å | 1.38Å | |
| C12 | O1 | sing | 1.44Å | 1.43Å | |
| C3 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.37Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| O1 | C2 | sing | 1.37Å | 1.38Å | |
| C2 | C1 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.51Å | 1.50Å | |
| C5 | C | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | 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 | 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 | |
| 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 | H17 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C9 | C8 | 104.0° | 106.6° |
| C9 | C10 | C11 | 105.2° | 104.3° |
| C10 | C9 | H7 | 110.8° | 110.0° |
| C10 | C9 | H8 | 110.9° | 110.1° |
| C9 | C10 | H9 | 110.5° | 110.5° |
| C9 | C10 | H10 | 110.5° | 110.5° |
| C9 | C8 | C7 | 105.3° | 106.6° |
| C9 | C8 | H5 | 110.5° | 110.1° |
| C9 | C8 | H6 | 110.5° | 110.1° |
| C8 | C9 | H7 | 110.8° | 109.9° |
| C8 | C9 | H8 | 110.8° | 110.1° |
| C10 | C11 | C7 | 105.8° | 102.7° |
| C11 | C10 | H9 | 110.5° | 110.5° |
| C11 | C10 | H10 | 110.6° | 110.4° |
| C10 | C11 | H11 | 110.4° | 110.7° |
| C10 | C11 | H12 | 110.4° | 110.8° |
| C8 | C7 | C11 | 104.9° | 104.3° |
| C8 | C7 | N | 112.0° | 110.5° |
| C8 | C7 | H4 | 109.2° | 110.5° |
| C7 | C8 | H5 | 110.5° | 110.0° |
| C7 | C8 | H6 | 110.5° | 110.0° |
| C11 | C7 | N | 112.1° | 110.5° |
| C11 | C7 | H4 | 109.1° | 110.5° |
| C7 | C11 | H11 | 110.4° | 110.9° |
| C7 | C11 | H12 | 110.4° | 110.6° |
| C7 | N | C6 | 111.9° | 111.0° |
| N | C7 | H4 | 109.4° | 110.4° |
| C7 | N | H17 | 108.9° | 111.0° |
| N | C6 | C5 | 112.4° | 109.5° |
| N | C6 | H2 | 108.7° | 109.5° |
| N | C6 | H3 | 108.8° | 109.4° |
| C6 | N | H17 | 108.9° | 111.0° |
| C12 | O | C3 | 105.5° | 105.5° |
| O | C12 | O1 | 108.3° | 103.7° |
| O | C12 | H13 | 109.8° | 110.4° |
| O | C12 | H14 | 109.8° | 110.8° |
| O | C3 | C4 | 128.5° | 131.6° |
| O | C3 | C2 | 110.1° | 108.6° |
| C12 | O1 | C2 | 105.5° | 105.4° |
| O1 | C12 | H13 | 109.8° | 110.6° |
| O1 | C12 | H14 | 109.8° | 110.6° |
| C4 | C3 | C2 | 121.4° | 119.8° |
| C3 | C4 | C5 | 118.8° | 120.0° |
| C3 | C4 | H1 | 120.6° | 120.0° |
| C3 | C2 | O1 | 110.1° | 108.6° |
| C3 | C2 | C1 | 121.1° | 119.8° |
| C4 | C5 | C6 | 120.3° | 119.9° |
| C4 | C5 | C | 119.1° | 120.2° |
| C5 | C4 | H1 | 120.6° | 120.0° |
| O1 | C2 | C1 | 128.7° | 131.6° |
| C2 | C1 | C | 117.9° | 120.1° |
| C2 | C1 | H15 | 121.1° | 119.9° |
| C6 | C5 | C | 120.6° | 119.9° |
| C5 | C6 | H2 | 108.8° | 109.5° |
| C5 | C6 | H3 | 108.7° | 109.4° |
| C5 | C | C1 | 121.8° | 120.1° |
| C5 | C | H16 | 119.1° | 120.0° |
| C | C1 | H15 | 121.1° | 120.0° |
| C1 | C | H16 | 119.1° | 119.9° |
| H2 | C6 | H3 | 109.5° | 109.5° |
| H5 | C8 | H6 | 109.5° | 110.0° |
| H7 | C9 | H8 | 109.4° | 110.0° |
| H9 | C10 | H10 | 109.4° | 110.6° |
| H11 | C11 | H12 | 109.4° | 110.8° |
| H13 | C12 | H14 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C9 | C8 | H7 | 119.1° | 119.3° |
| C10 | C9 | C8 | H8 | 119.2° | 119.4° |
| C9 | C10 | C11 | H9 | 119.3° | 118.7° |
| C9 | C10 | C11 | H10 | 119.3° | 118.6° |
| C10 | C9 | C8 | C7 | 35.4° | 0.0° |
| C9 | C10 | C11 | C7 | 27.4° | 37.7° |
| C10 | C9 | C8 | H5 | 154.7° | 119.3° |
| C10 | C9 | C8 | H6 | 84.0° | 119.3° |
| C10 | C9 | H7 | H8 | 122.6° | 121.4° |
| C9 | C10 | H9 | H10 | 122.0° | 122.6° |
| C9 | C10 | C11 | H11 | 146.8° | 156.2° |
| C9 | C10 | C11 | H12 | 92.0° | 80.4° |
| C8 | C9 | C10 | C11 | 38.8° | 23.5° |
| C9 | C8 | C7 | H5 | 119.3° | 119.3° |
| C9 | C8 | C7 | H6 | 119.3° | 119.3° |
| C9 | C8 | C7 | C11 | 18.0° | 23.6° |
| C9 | C8 | C7 | N | 139.8° | 142.3° |
| C9 | C8 | C7 | H4 | 98.9° | 95.2° |
| C9 | C8 | H5 | H6 | 121.9° | 121.4° |
| C8 | C9 | H7 | H8 | 122.5° | 121.4° |
| C8 | C9 | C10 | H9 | 80.6° | 142.2° |
| C8 | C9 | C10 | H10 | 158.1° | 95.1° |
| C10 | C11 | C7 | C8 | 5.2° | 37.8° |
| C10 | C11 | C7 | H11 | 119.5° | 118.3° |
| C10 | C11 | C7 | H12 | 119.4° | 118.3° |
| C10 | C11 | C7 | N | 116.5° | 156.5° |
| C10 | C11 | C7 | H4 | 122.1° | 81.0° |
| C11 | C10 | C9 | H7 | 80.4° | 95.7° |
| C11 | C10 | C9 | H8 | 157.9° | 142.9° |
| C11 | C10 | H9 | H10 | 122.0° | 122.5° |
| C10 | C11 | H11 | H12 | 121.7° | 123.3° |
| C8 | C7 | C11 | N | 121.7° | 118.8° |
| C8 | C7 | C11 | H4 | 116.9° | 118.7° |
| C8 | C7 | N | H4 | 121.2° | 122.5° |
| C8 | C7 | N | C6 | 179.0° | 156.8° |
| C7 | C8 | H5 | H6 | 122.0° | 121.4° |
| C7 | C8 | C9 | H7 | 83.7° | 119.3° |
| C7 | C8 | C9 | H8 | 154.6° | 119.4° |
| C8 | C7 | C11 | H11 | 124.7° | 156.1° |
| C8 | C7 | C11 | H12 | 114.2° | 80.5° |
| C8 | C7 | N | H17 | 60.6° | 32.9° |
| C11 | C7 | N | H4 | 121.2° | 122.6° |
| C11 | C7 | N | C6 | 61.5° | 88.3° |
| C11 | C7 | C8 | H5 | 137.3° | 95.8° |
| C11 | C7 | C8 | H6 | 101.4° | 142.9° |
| C7 | C11 | C10 | H9 | 91.9° | 156.5° |
| C7 | C11 | C10 | H10 | 146.7° | 80.9° |
| C7 | C11 | H11 | H12 | 121.7° | 123.3° |
| C11 | C7 | N | H17 | 178.2° | 147.8° |
| C7 | N | C6 | H17 | 120.4° | 124.0° |
| C7 | N | C6 | C5 | 58.9° | 180.0° |
| C7 | N | C6 | H2 | 179.3° | 60.0° |
| C7 | N | C6 | H3 | 61.5° | 60.0° |
| N | C7 | C8 | H5 | 100.9° | 23.0° |
| N | C7 | C8 | H6 | 20.5° | 98.4° |
| N | C7 | C11 | H11 | 2.9° | 85.1° |
| N | C7 | C11 | H12 | 124.0° | 38.3° |
| N | C6 | C5 | C4 | 115.4° | 89.9° |
| N | C6 | C5 | H2 | 120.4° | 120.0° |
| N | C6 | C5 | H3 | 120.4° | 119.9° |
| N | C6 | C5 | C | 63.4° | 90.0° |
| N | C6 | H2 | H3 | 118.7° | 120.0° |
| C6 | N | C7 | H4 | 59.7° | 34.3° |
| O | C12 | O1 | H13 | 119.8° | 118.4° |
| O | C12 | O1 | H14 | 119.8° | 118.9° |
| C12 | O | C3 | C4 | 179.3° | 162.7° |
| C12 | O | C3 | C2 | 1.4° | 17.3° |
| O | C12 | O1 | C2 | 7.0° | 27.3° |
| O | C12 | H13 | H14 | 120.5° | 123.0° |
| C3 | O | C12 | O1 | 5.2° | 27.2° |
| O | C3 | C4 | C2 | 179.2° | 180.0° |
| O | C3 | C4 | C5 | 179.0° | 180.0° |
| O | C3 | C2 | O1 | 3.1° | 0.1° |
| O | C3 | C2 | C1 | 179.4° | 179.5° |
| O | C3 | C4 | H1 | 1.0° | 0.2° |
| C3 | O | C12 | H13 | 114.7° | 145.7° |
| C3 | O | C12 | H14 | 125.0° | 91.5° |
| C12 | O1 | C2 | C3 | 6.2° | 17.5° |
| C12 | O1 | C2 | C1 | 177.9° | 163.3° |
| O1 | C12 | H13 | H14 | 120.5° | 122.8° |
| C3 | C4 | C5 | H1 | 180.0° | 179.8° |
| C4 | C3 | C2 | O1 | 176.3° | 179.9° |
| C4 | C3 | C2 | C1 | 0.1° | 0.5° |
| C3 | C4 | C5 | C6 | 178.3° | 179.7° |
| C3 | C4 | C5 | C | 0.6° | 0.2° |
| C2 | C3 | C4 | C5 | 0.2° | 0.1° |
| C3 | C2 | O1 | C1 | 176.0° | 179.2° |
| C3 | C2 | C1 | C | 0.0° | 0.8° |
| C2 | C3 | C4 | H1 | 179.8° | 179.8° |
| C3 | C2 | C1 | H15 | 180.0° | 179.2° |
| C4 | C5 | C6 | C | 178.8° | 179.9° |
| C4 | C5 | C | C1 | 0.7° | 0.1° |
| C4 | C5 | C6 | H2 | 124.2° | 150.0° |
| C4 | C5 | C6 | H3 | 5.1° | 30.0° |
| C4 | C5 | C | H16 | 179.4° | 179.9° |
| O1 | C2 | C1 | C | 175.6° | 179.9° |
| C2 | O1 | C12 | H13 | 112.9° | 145.7° |
| C2 | O1 | C12 | H14 | 126.8° | 91.6° |
| O1 | C2 | C1 | H15 | 4.4° | 0.0° |
| C2 | C1 | C | C5 | 0.4° | 0.5° |
| C2 | C1 | C | H15 | 180.0° | 179.9° |
| C2 | C1 | C | H16 | 179.6° | 179.4° |
| C6 | C5 | C | C1 | 178.2° | 180.0° |
| C6 | C5 | C4 | H1 | 1.7° | 0.1° |
| C5 | C6 | H2 | H3 | 118.7° | 120.0° |
| C6 | C5 | C | H16 | 1.8° | 0.0° |
| C5 | C6 | N | H17 | 61.5° | 56.0° |
| C5 | C | C1 | H16 | 180.0° | 180.0° |
| C | C5 | C4 | H1 | 179.4° | 180.0° |
| C | C5 | C6 | H2 | 57.0° | 30.0° |
| C | C5 | C6 | H3 | 176.1° | 150.1° |
| C5 | C | C1 | H15 | 179.6° | 179.4° |
| H2 | C6 | N | H17 | 59.0° | 64.0° |
| H3 | C6 | N | H17 | 178.1° | 176.0° |
| H4 | C7 | C8 | H5 | 20.5° | 145.5° |
| H4 | C7 | C8 | H6 | 141.8° | 24.1° |
| H4 | C7 | C11 | H11 | 118.4° | 37.4° |
| H4 | C7 | C11 | H12 | 2.7° | 160.8° |
| H4 | C7 | N | H17 | 60.6° | 89.6° |
| H5 | C8 | C9 | H7 | 35.6° | 0.0° |
| H5 | C8 | C9 | H8 | 86.1° | 121.3° |
| H6 | C8 | C9 | H7 | 156.9° | 121.4° |
| H6 | C8 | C9 | H8 | 35.2° | 0.1° |
| H7 | C9 | C10 | H9 | 160.3° | 23.0° |
| H7 | C9 | C10 | H10 | 39.0° | 145.7° |
| H8 | C9 | C10 | H9 | 38.6° | 98.3° |
| H8 | C9 | C10 | H10 | 82.7° | 24.4° |
| H9 | C10 | C11 | H11 | 27.5° | 85.0° |
| H9 | C10 | C11 | H12 | 148.6° | 38.3° |
| H10 | C10 | C11 | H11 | 93.8° | 37.6° |
| H10 | C10 | C11 | H12 | 27.3° | 160.9° |
| H15 | C1 | C | H16 | 0.4° | 0.6° |
