XD5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C1 | sing | 1.39Å | 1.34Å | |
| C2 | C1 | doub | 1.39Å | 1.36Å | Aromatic |
| C2 | C3 | sing | 1.37Å | 1.38Å | Aromatic |
| C1 | C | sing | 1.39Å | 1.36Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.36Å | Aromatic |
| C | C5 | doub | 1.37Å | 1.36Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.36Å | Aromatic |
| C4 | C6 | sing | 1.47Å | 1.47Å | |
| C9 | C10 | sing | 1.55Å | 1.52Å | |
| C9 | C8 | sing | 1.56Å | 1.51Å | |
| O | C6 | sing | 1.35Å | 1.44Å | |
| O | C7 | sing | 1.45Å | 1.41Å | |
| C6 | O1 | doub | 1.22Å | 1.19Å | |
| C10 | C11 | sing | 1.56Å | 1.50Å | |
| C8 | C7 | sing | 1.56Å | 1.48Å | |
| C8 | C13 | sing | 1.57Å | 1.50Å | |
| C7 | C12 | sing | 1.55Å | 1.52Å | |
| C12 | C11 | sing | 1.56Å | 1.51Å | |
| C11 | C13 | sing | 1.57Å | 1.49Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N | H3 | sing | 0.97Å | 1.00Å | |
| N | H4 | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C1 | C2 | 121.6° | 119.9° |
| N | C1 | C | 118.8° | 119.9° |
| C1 | N | H3 | 109.5° | 120.0° |
| C1 | N | H4 | 109.5° | 120.0° |
| C1 | C2 | C3 | 120.6° | 120.1° |
| C2 | C1 | C | 119.5° | 120.2° |
| C1 | C2 | H2 | 119.7° | 120.0° |
| C2 | C3 | C4 | 119.7° | 119.9° |
| C2 | C3 | H1 | 120.1° | 120.0° |
| C3 | C2 | H2 | 119.7° | 119.9° |
| C1 | C | C5 | 120.0° | 120.1° |
| C1 | C | H6 | 120.0° | 120.0° |
| C3 | C4 | C5 | 119.2° | 119.9° |
| C3 | C4 | C6 | 123.8° | 120.1° |
| C4 | C3 | H1 | 120.2° | 120.0° |
| C | C5 | C4 | 121.0° | 119.9° |
| C | C5 | H5 | 119.5° | 120.1° |
| C5 | C | H6 | 120.0° | 119.9° |
| C5 | C4 | C6 | 117.0° | 120.0° |
| C4 | C5 | H5 | 119.5° | 120.1° |
| C4 | C6 | O | 123.1° | 120.0° |
| C4 | C6 | O1 | 116.8° | 120.1° |
| C10 | C9 | C8 | 105.8° | 104.6° |
| C9 | C10 | C11 | 100.9° | 104.7° |
| C9 | C10 | H11 | 111.5° | 110.4° |
| C9 | C10 | H12 | 111.6° | 110.5° |
| C10 | C9 | H13 | 110.4° | 110.4° |
| C10 | C9 | H14 | 110.4° | 110.4° |
| C9 | C8 | C7 | 106.2° | 104.5° |
| C9 | C8 | C13 | 100.0° | 100.6° |
| C8 | C9 | H13 | 110.4° | 110.4° |
| C8 | C9 | H14 | 110.4° | 110.4° |
| C9 | C8 | H17 | 115.5° | 115.9° |
| C6 | O | C7 | 114.7° | 117.0° |
| O | C6 | O1 | 120.1° | 120.0° |
| O | C7 | C8 | 107.8° | 110.4° |
| O | C7 | C12 | 109.5° | 110.4° |
| O | C7 | H7 | 113.8° | 110.3° |
| C10 | C11 | C12 | 107.1° | 104.5° |
| C10 | C11 | C13 | 98.4° | 100.6° |
| C10 | C11 | H10 | 116.3° | 116.6° |
| C11 | C10 | H11 | 111.6° | 110.4° |
| C11 | C10 | H12 | 111.5° | 110.4° |
| C7 | C8 | C13 | 101.4° | 100.6° |
| C8 | C7 | C12 | 100.2° | 104.7° |
| C8 | C7 | H7 | 112.6° | 110.5° |
| C7 | C8 | H17 | 115.9° | 115.9° |
| C8 | C13 | C11 | 97.3° | 96.1° |
| C8 | C13 | H15 | 112.4° | 112.0° |
| C8 | C13 | H16 | 112.4° | 112.1° |
| C13 | C8 | H17 | 115.7° | 116.9° |
| C7 | C12 | C11 | 107.3° | 104.7° |
| C12 | C7 | H7 | 112.0° | 110.4° |
| C7 | C12 | H8 | 110.0° | 110.4° |
| C7 | C12 | H9 | 110.0° | 110.4° |
| C12 | C11 | C13 | 100.1° | 100.6° |
| C11 | C12 | H8 | 110.0° | 110.4° |
| C11 | C12 | H9 | 110.0° | 110.4° |
| C12 | C11 | H10 | 116.0° | 115.9° |
| C13 | C11 | H10 | 116.4° | 116.3° |
| C11 | C13 | H15 | 112.4° | 112.0° |
| C11 | C13 | H16 | 112.5° | 112.0° |
| H3 | N | H4 | 109.5° | 120.0° |
| H8 | C12 | H9 | 109.4° | 110.5° |
| H11 | C10 | H12 | 109.5° | 110.3° |
| H13 | C9 | H14 | 109.5° | 110.5° |
| H15 | C13 | H16 | 109.4° | 111.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C1 | C2 | C | 179.4° | 180.0° |
| N | C1 | C2 | C3 | 179.8° | 180.0° |
| N | C1 | C | C5 | 179.2° | 180.0° |
| N | C1 | C2 | H2 | 0.3° | 0.0° |
| C1 | N | H3 | H4 | 120.0° | 179.9° |
| N | C1 | C | H6 | 0.8° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.7° | 0.0° |
| C2 | C1 | C | C5 | 0.1° | 0.0° |
| C1 | C2 | C3 | H1 | 179.4° | 179.9° |
| C2 | C1 | N | H3 | 180.0° | 0.0° |
| C2 | C1 | N | H4 | 60.0° | 180.0° |
| C2 | C1 | C | H6 | 179.8° | 180.0° |
| C3 | C2 | C1 | C | 0.4° | 0.0° |
| C2 | C3 | C4 | H1 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.4° | 0.1° |
| C2 | C3 | C4 | C6 | 178.6° | 179.7° |
| C1 | C | C5 | H6 | 180.0° | 180.0° |
| C1 | C | C5 | C4 | 0.4° | 0.0° |
| C | C1 | C2 | H2 | 179.6° | 180.0° |
| C | C1 | N | H3 | 0.6° | 180.0° |
| C | C1 | N | H4 | 120.6° | 0.0° |
| C1 | C | C5 | H5 | 179.5° | 179.8° |
| C3 | C4 | C5 | C | 0.2° | 0.1° |
| C3 | C4 | C5 | C6 | 178.3° | 179.6° |
| C3 | C4 | C6 | O | 8.6° | 0.6° |
| C3 | C4 | C6 | O1 | 175.1° | 179.7° |
| C4 | C3 | C2 | H2 | 179.4° | 180.0° |
| C3 | C4 | C5 | H5 | 179.8° | 179.7° |
| C | C5 | C4 | H5 | 180.0° | 179.8° |
| C | C5 | C4 | C6 | 178.1° | 179.7° |
| C5 | C4 | C6 | O | 169.6° | 179.7° |
| C5 | C4 | C6 | O1 | 6.7° | 0.0° |
| C5 | C4 | C3 | H1 | 179.7° | 180.0° |
| C4 | C5 | C | H6 | 179.5° | 180.0° |
| C4 | C6 | O | O1 | 176.2° | 179.7° |
| C4 | C6 | O | C7 | 176.5° | 179.7° |
| C6 | C4 | C3 | H1 | 1.5° | 0.4° |
| C6 | C4 | C5 | H5 | 1.9° | 0.1° |
| C10 | C9 | C8 | H13 | 119.4° | 118.8° |
| C10 | C9 | C8 | H14 | 119.4° | 118.8° |
| C9 | C10 | C11 | H11 | 118.6° | 118.8° |
| C9 | C10 | C11 | H12 | 118.6° | 119.0° |
| C10 | C9 | C8 | C7 | 82.1° | 70.2° |
| C10 | C9 | C8 | C13 | 23.1° | 33.8° |
| C9 | C10 | C11 | C12 | 58.3° | 70.3° |
| C9 | C10 | C11 | C13 | 45.1° | 33.7° |
| C9 | C10 | C11 | H10 | 170.1° | 160.4° |
| C9 | C10 | H11 | H12 | 124.0° | 122.5° |
| C10 | C9 | H13 | H14 | 121.7° | 122.4° |
| C10 | C9 | C8 | H17 | 147.9° | 160.9° |
| C9 | C8 | C7 | O | 52.1° | 48.6° |
| C8 | C9 | C10 | C11 | 13.4° | 0.0° |
| C9 | C8 | C7 | C13 | 104.1° | 104.0° |
| C9 | C8 | C7 | H17 | 129.8° | 128.9° |
| C9 | C8 | C13 | H17 | 124.7° | 126.4° |
| C9 | C8 | C7 | C12 | 62.4° | 70.3° |
| C9 | C8 | C13 | C11 | 50.9° | 53.6° |
| C9 | C8 | C7 | H7 | 178.5° | 170.9° |
| C8 | C9 | C10 | H11 | 132.0° | 118.8° |
| C8 | C9 | C10 | H12 | 105.2° | 118.9° |
| C8 | C9 | H13 | H14 | 121.7° | 122.4° |
| C9 | C8 | C13 | H15 | 67.0° | 170.3° |
| C9 | C8 | C13 | H16 | 168.9° | 63.2° |
| C6 | O | C7 | C8 | 163.0° | 153.3° |
| C6 | O | C7 | C12 | 88.9° | 91.4° |
| C6 | O | C7 | H7 | 37.4° | 30.9° |
| C7 | O | C6 | O1 | 7.3° | 0.0° |
| O | C7 | C8 | C12 | 114.5° | 118.8° |
| O | C7 | C8 | H7 | 126.4° | 122.3° |
| O | C7 | C8 | C13 | 156.3° | 152.6° |
| O | C7 | C12 | H7 | 127.3° | 122.3° |
| O | C7 | C12 | C11 | 123.9° | 118.8° |
| O | C7 | C12 | H8 | 116.4° | 122.4° |
| O | C7 | C12 | H9 | 4.2° | 0.0° |
| O | C7 | C8 | H17 | 77.6° | 80.3° |
| C10 | C11 | C13 | C8 | 60.6° | 53.5° |
| C10 | C11 | C12 | C7 | 78.0° | 70.3° |
| C10 | C11 | C12 | C13 | 102.1° | 104.0° |
| C10 | C11 | C12 | H10 | 131.7° | 129.7° |
| C10 | C11 | C13 | H10 | 125.0° | 126.9° |
| C10 | C11 | C12 | H8 | 162.3° | 171.0° |
| C10 | C11 | C12 | H9 | 41.6° | 48.5° |
| C11 | C10 | H11 | H12 | 124.0° | 122.3° |
| C11 | C10 | C9 | H13 | 132.9° | 118.7° |
| C11 | C10 | C9 | H14 | 106.0° | 118.8° |
| C10 | C11 | C13 | H15 | 57.4° | 170.3° |
| C10 | C11 | C13 | H16 | 178.5° | 63.3° |
| C7 | C8 | C13 | H17 | 126.3° | 126.4° |
| C8 | C7 | C12 | H7 | 119.5° | 118.9° |
| C8 | C7 | C12 | C11 | 10.7° | 0.0° |
| C7 | C8 | C13 | C11 | 58.1° | 53.6° |
| C8 | C7 | C12 | H8 | 130.4° | 118.8° |
| C8 | C7 | C12 | H9 | 108.9° | 118.8° |
| C7 | C8 | C9 | H13 | 158.5° | 170.9° |
| C7 | C8 | C9 | H14 | 37.4° | 48.5° |
| C7 | C8 | C13 | H15 | 176.0° | 63.2° |
| C7 | C8 | C13 | H16 | 59.9° | 170.3° |
| C13 | C8 | C7 | C12 | 41.8° | 33.8° |
| C8 | C13 | C11 | C12 | 48.6° | 53.5° |
| C8 | C13 | C11 | H15 | 118.0° | 116.7° |
| C8 | C13 | C11 | H16 | 118.0° | 116.9° |
| C13 | C8 | C7 | H7 | 77.4° | 85.1° |
| C8 | C13 | C11 | H10 | 174.5° | 179.6° |
| C13 | C8 | C9 | H13 | 96.4° | 85.0° |
| C13 | C8 | C9 | H14 | 142.5° | 152.6° |
| C8 | C13 | H15 | H16 | 125.7° | 126.7° |
| C7 | C12 | C11 | H8 | 119.7° | 118.7° |
| C7 | C12 | C11 | H9 | 119.7° | 118.8° |
| C7 | C12 | C11 | C13 | 24.1° | 33.8° |
| C7 | C12 | H8 | H9 | 121.0° | 122.3° |
| C7 | C12 | C11 | H10 | 150.3° | 160.0° |
| C12 | C7 | C8 | H17 | 167.9° | 160.9° |
| C12 | C11 | C13 | H10 | 125.9° | 126.0° |
| C11 | C12 | C7 | H7 | 108.8° | 118.9° |
| C11 | C12 | H8 | H9 | 121.0° | 122.4° |
| C12 | C11 | C10 | H11 | 60.2° | 170.9° |
| C12 | C11 | C10 | H12 | 177.0° | 48.7° |
| C12 | C11 | C13 | H15 | 166.6° | 63.2° |
| C12 | C11 | C13 | H16 | 69.4° | 170.4° |
| C13 | C11 | C12 | H8 | 95.6° | 85.0° |
| C13 | C11 | C12 | H9 | 143.8° | 152.5° |
| C13 | C11 | C10 | H11 | 163.6° | 85.1° |
| C13 | C11 | C10 | H12 | 73.6° | 152.7° |
| C11 | C13 | H15 | H16 | 125.7° | 126.6° |
| C11 | C13 | C8 | H17 | 175.6° | 180.0° |
| H1 | C3 | C2 | H2 | 0.6° | 0.1° |
| H5 | C5 | C | H6 | 0.5° | 0.2° |
| H7 | C7 | C12 | H8 | 10.9° | 0.1° |
| H7 | C7 | C12 | H9 | 131.5° | 122.3° |
| H7 | C7 | C8 | H17 | 48.7° | 42.0° |
| H8 | C12 | C11 | H10 | 30.6° | 41.3° |
| H9 | C12 | C11 | H10 | 90.1° | 81.2° |
| H10 | C11 | C10 | H11 | 71.3° | 41.6° |
| H10 | C11 | C10 | H12 | 51.5° | 80.6° |
| H10 | C11 | C13 | H15 | 67.6° | 62.8° |
| H10 | C11 | C13 | H16 | 56.5° | 63.6° |
| H11 | C10 | C9 | H13 | 108.5° | 0.0° |
| H11 | C10 | C9 | H14 | 12.6° | 122.5° |
| H12 | C10 | C9 | H13 | 14.3° | 122.4° |
| H12 | C10 | C9 | H14 | 135.4° | 0.1° |
| H13 | C9 | C8 | H17 | 28.5° | 42.1° |
| H14 | C9 | C8 | H17 | 92.7° | 80.4° |
| H15 | C13 | C8 | H17 | 57.7° | 63.3° |
| H16 | C13 | C8 | H17 | 66.4° | 63.2° |
