QKD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C03 | C02 | sing | 1.38Å | 1.43Å | Aromatic |
| C03 | C04 | doub | 1.33Å | 1.40Å | Aromatic |
| C02 | C01 | doub | 1.33Å | 1.40Å | Aromatic |
| C04 | S05 | sing | 1.76Å | 1.69Å | Aromatic |
| S12 | C11 | sing | 1.80Å | 1.81Å | |
| S12 | C06 | sing | 1.82Å | 1.83Å | |
| C01 | S05 | sing | 1.76Å | 1.69Å | Aromatic |
| C01 | C06 | sing | 1.51Å | 1.54Å | |
| C11 | C10 | sing | 1.54Å | 1.53Å | |
| C06 | C07 | sing | 1.46Å | 1.54Å | |
| C10 | N09 | sing | 1.46Å | 1.45Å | |
| C07 | C08 | sing | 1.54Å | 1.53Å | |
| N09 | C08 | sing | 1.45Å | 1.46Å | |
| N09 | C13 | sing | 1.35Å | 1.44Å | |
| O14 | C13 | doub | 1.21Å | 1.20Å | |
| C13 | O15 | sing | 1.35Å | 1.40Å | |
| O15 | C16 | sing | 1.45Å | 1.40Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C02 | H6 | sing | 1.08Å | 1.08Å | |
| C03 | H7 | sing | 1.08Å | 1.08Å | |
| C04 | H8 | sing | 1.08Å | 1.08Å | |
| C06 | H9 | sing | 1.09Å | 1.10Å | |
| C07 | H10 | sing | 1.09Å | 1.10Å | |
| C07 | H11 | sing | 1.09Å | 1.10Å | |
| C08 | H12 | sing | 1.09Å | 1.10Å | |
| C08 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C03 | C04 | 114.3° | 114.9° |
| C03 | C02 | C01 | 113.3° | 114.9° |
| C03 | C02 | H6 | 123.3° | 122.5° |
| C02 | C03 | H7 | 122.9° | 122.6° |
| C03 | C04 | S05 | 106.8° | 109.6° |
| C04 | C03 | H7 | 122.9° | 122.5° |
| C03 | C04 | H8 | 126.6° | 125.2° |
| C02 | C01 | S05 | 107.3° | 109.6° |
| C02 | C01 | C06 | 126.4° | 125.2° |
| C01 | C02 | H6 | 123.4° | 122.6° |
| C04 | S05 | C01 | 98.3° | 91.0° |
| S05 | C04 | H8 | 126.6° | 125.2° |
| C11 | S12 | C06 | 108.0° | 103.2° |
| S12 | C11 | C10 | 113.7° | 111.1° |
| S12 | C11 | H14 | 108.4° | 109.1° |
| S12 | C11 | H15 | 108.4° | 109.1° |
| S12 | C06 | C01 | 108.9° | 108.9° |
| S12 | C06 | C07 | 114.5° | 112.6° |
| S12 | C06 | H9 | 106.4° | 108.8° |
| S05 | C01 | C06 | 126.3° | 125.2° |
| C01 | C06 | C07 | 107.9° | 108.8° |
| C01 | C06 | H9 | 109.6° | 108.8° |
| C11 | C10 | N09 | 113.3° | 114.9° |
| C11 | C10 | H1 | 108.5° | 108.4° |
| C11 | C10 | H2 | 108.5° | 108.3° |
| C10 | C11 | H14 | 108.4° | 109.1° |
| C10 | C11 | H15 | 108.4° | 109.1° |
| C06 | C07 | C08 | 114.1° | 113.3° |
| C07 | C06 | H9 | 109.6° | 108.9° |
| C06 | C07 | H10 | 108.3° | 108.7° |
| C06 | C07 | H11 | 108.3° | 108.7° |
| C10 | N09 | C08 | 128.5° | 120.6° |
| C10 | N09 | C13 | 116.3° | 119.7° |
| N09 | C10 | H1 | 108.5° | 108.4° |
| N09 | C10 | H2 | 108.5° | 108.4° |
| C07 | C08 | N09 | 112.9° | 109.5° |
| C08 | C07 | H10 | 108.3° | 108.8° |
| C08 | C07 | H11 | 108.3° | 108.7° |
| C07 | C08 | H12 | 108.6° | 109.5° |
| C07 | C08 | H13 | 108.6° | 109.5° |
| C08 | N09 | C13 | 114.8° | 119.7° |
| N09 | C08 | H12 | 108.6° | 109.4° |
| N09 | C08 | H13 | 108.6° | 109.5° |
| N09 | C13 | O14 | 122.2° | 120.0° |
| N09 | C13 | O15 | 115.5° | 120.0° |
| O14 | C13 | O15 | 122.3° | 120.0° |
| C13 | O15 | C16 | 116.2° | 117.0° |
| O15 | C16 | C17 | 106.2° | 109.5° |
| O15 | C16 | H16 | 110.3° | 109.4° |
| O15 | C16 | H17 | 110.3° | 109.5° |
| C16 | C17 | H3 | 109.5° | 109.4° |
| C16 | C17 | H4 | 109.5° | 109.5° |
| C16 | C17 | H5 | 109.5° | 109.4° |
| C17 | C16 | H16 | 110.3° | 109.5° |
| C17 | C16 | H17 | 110.3° | 109.5° |
| H1 | C10 | H2 | 109.4° | 108.3° |
| H3 | C17 | H4 | 109.5° | 109.5° |
| H3 | C17 | H5 | 109.5° | 109.5° |
| H4 | C17 | H5 | 109.4° | 109.5° |
| H10 | C07 | H11 | 109.5° | 108.6° |
| H12 | C08 | H13 | 109.5° | 109.4° |
| H14 | C11 | H15 | 109.4° | 109.2° |
| H16 | C16 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C03 | C04 | H7 | 180.0° | 180.0° |
| C03 | C02 | C01 | H6 | 180.0° | 180.0° |
| C02 | C03 | C04 | S05 | 0.3° | 0.0° |
| C03 | C02 | C01 | S05 | 0.3° | 0.1° |
| C03 | C02 | C01 | C06 | 179.6° | 179.7° |
| C02 | C03 | C04 | H8 | 179.8° | 179.9° |
| C04 | C03 | C02 | C01 | 0.4° | 0.0° |
| C03 | C04 | S05 | H8 | 180.0° | 179.9° |
| C03 | C04 | S05 | C01 | 0.1° | 0.1° |
| C04 | C03 | C02 | H6 | 179.6° | 180.0° |
| C02 | C01 | S05 | C04 | 0.1° | 0.1° |
| C02 | C01 | C06 | S12 | 23.7° | 116.5° |
| C02 | C01 | S05 | C06 | 179.9° | 179.6° |
| C02 | C01 | C06 | C07 | 148.5° | 120.3° |
| C01 | C02 | C03 | H7 | 179.6° | 179.9° |
| C02 | C01 | C06 | H9 | 92.3° | 1.8° |
| C04 | S05 | C01 | C06 | 179.8° | 179.7° |
| S05 | C04 | C03 | H7 | 179.7° | 180.0° |
| C11 | S12 | C06 | C01 | 167.2° | 165.2° |
| S12 | C11 | C10 | H14 | 120.6° | 120.4° |
| S12 | C11 | C10 | H15 | 120.6° | 120.4° |
| C11 | S12 | C06 | C07 | 71.9° | 74.0° |
| S12 | C11 | C10 | N09 | 32.0° | 43.1° |
| S12 | C11 | C10 | H1 | 152.6° | 164.5° |
| S12 | C11 | C10 | H2 | 88.6° | 78.2° |
| C11 | S12 | C06 | H9 | 49.3° | 46.8° |
| S12 | C11 | H14 | H15 | 118.1° | 119.2° |
| S12 | C06 | C01 | S05 | 156.2° | 63.0° |
| S12 | C06 | C01 | C07 | 124.8° | 123.1° |
| S12 | C06 | C01 | H9 | 116.0° | 118.4° |
| C06 | S12 | C11 | C10 | 77.2° | 84.0° |
| S12 | C06 | C07 | H9 | 119.4° | 120.7° |
| S12 | C06 | C07 | C08 | 58.1° | 65.1° |
| S12 | C06 | C07 | H10 | 62.5° | 55.9° |
| S12 | C06 | C07 | H11 | 178.8° | 173.9° |
| C06 | S12 | C11 | H14 | 43.4° | 155.6° |
| C06 | S12 | C11 | H15 | 162.2° | 36.4° |
| S05 | C01 | C06 | C07 | 31.4° | 60.1° |
| S05 | C01 | C02 | H6 | 179.7° | 180.0° |
| C01 | S05 | C04 | H8 | 180.0° | 180.0° |
| S05 | C01 | C06 | H9 | 87.8° | 178.6° |
| C01 | C06 | C07 | H9 | 119.2° | 118.5° |
| C01 | C06 | C07 | C08 | 179.5° | 174.1° |
| C06 | C01 | C02 | H6 | 0.4° | 0.3° |
| C01 | C06 | C07 | H10 | 58.8° | 64.9° |
| C01 | C06 | C07 | H11 | 59.8° | 53.1° |
| C11 | C10 | N09 | H1 | 120.6° | 121.4° |
| C11 | C10 | N09 | H2 | 120.6° | 121.3° |
| C11 | C10 | N09 | C08 | 53.4° | 42.5° |
| C11 | C10 | N09 | C13 | 118.2° | 137.5° |
| C11 | C10 | H1 | H2 | 118.2° | 117.3° |
| C10 | C11 | H14 | H15 | 118.1° | 119.2° |
| C06 | C07 | C08 | H10 | 120.7° | 121.0° |
| C06 | C07 | C08 | H11 | 120.7° | 121.0° |
| C06 | C07 | C08 | N09 | 67.0° | 81.0° |
| C06 | C07 | H10 | H11 | 117.9° | 118.1° |
| C06 | C07 | C08 | H12 | 172.5° | 159.0° |
| C06 | C07 | C08 | H13 | 53.6° | 39.0° |
| C10 | N09 | C08 | C07 | 98.1° | 98.5° |
| C10 | N09 | C08 | C13 | 171.7° | 180.0° |
| C10 | N09 | C13 | O14 | 5.8° | 180.0° |
| C10 | N09 | C13 | O15 | 174.8° | 0.0° |
| N09 | C10 | H1 | H2 | 118.2° | 117.4° |
| C10 | N09 | C08 | H12 | 141.4° | 141.5° |
| C10 | N09 | C08 | H13 | 22.4° | 21.5° |
| N09 | C10 | C11 | H14 | 88.7° | 163.4° |
| N09 | C10 | C11 | H15 | 152.6° | 77.3° |
| C07 | C08 | N09 | H12 | 120.5° | 120.0° |
| C07 | C08 | N09 | H13 | 120.5° | 120.0° |
| C07 | C08 | N09 | C13 | 73.6° | 81.5° |
| C08 | C07 | C06 | H9 | 61.3° | 55.6° |
| C08 | C07 | H10 | H11 | 117.9° | 118.2° |
| C07 | C08 | H12 | H13 | 118.4° | 120.0° |
| C08 | N09 | C13 | O14 | 178.5° | 0.0° |
| C08 | N09 | C13 | O15 | 2.1° | 180.0° |
| C08 | N09 | C10 | H1 | 67.2° | 78.9° |
| C08 | N09 | C10 | H2 | 174.0° | 163.7° |
| N09 | C08 | C07 | H10 | 53.7° | 39.9° |
| N09 | C08 | C07 | H11 | 172.3° | 158.0° |
| N09 | C08 | H12 | H13 | 118.4° | 120.0° |
| N09 | C13 | O14 | O15 | 179.3° | 180.0° |
| N09 | C13 | O15 | C16 | 168.5° | 180.0° |
| C13 | N09 | C10 | H1 | 121.2° | 101.1° |
| C13 | N09 | C10 | H2 | 2.4° | 16.3° |
| C13 | N09 | C08 | H12 | 46.9° | 38.5° |
| C13 | N09 | C08 | H13 | 165.9° | 158.5° |
| O14 | C13 | O15 | C16 | 10.9° | 0.0° |
| C13 | O15 | C16 | C17 | 173.1° | 180.0° |
| C13 | O15 | C16 | H16 | 67.4° | 60.0° |
| C13 | O15 | C16 | H17 | 53.6° | 60.0° |
| O15 | C16 | C17 | H16 | 119.5° | 120.0° |
| O15 | C16 | C17 | H17 | 119.5° | 120.0° |
| O15 | C16 | C17 | H3 | 180.0° | 180.0° |
| O15 | C16 | C17 | H4 | 60.0° | 60.0° |
| O15 | C16 | C17 | H5 | 60.0° | 60.0° |
| O15 | C16 | H16 | H17 | 121.5° | 120.0° |
| C16 | C17 | H3 | H4 | 120.0° | 120.0° |
| C16 | C17 | H3 | H5 | 120.0° | 120.0° |
| C16 | C17 | H4 | H5 | 120.0° | 120.0° |
| C17 | C16 | H16 | H17 | 121.5° | 120.0° |
| H1 | C10 | C11 | H14 | 31.9° | 75.2° |
| H1 | C10 | C11 | H15 | 86.8° | 44.1° |
| H2 | C10 | C11 | H14 | 150.7° | 42.1° |
| H2 | C10 | C11 | H15 | 32.0° | 161.4° |
| H3 | C17 | H4 | H5 | 120.0° | 120.1° |
| H3 | C17 | C16 | H16 | 60.5° | 60.0° |
| H3 | C17 | C16 | H17 | 60.5° | 60.0° |
| H4 | C17 | C16 | H16 | 179.5° | 60.0° |
| H4 | C17 | C16 | H17 | 59.5° | 180.0° |
| H5 | C17 | C16 | H16 | 59.5° | 180.0° |
| H5 | C17 | C16 | H17 | 179.5° | 60.0° |
| H6 | C02 | C03 | H7 | 0.4° | 0.0° |
| H7 | C03 | C04 | H8 | 0.2° | 0.1° |
| H9 | C06 | C07 | H10 | 178.0° | 176.6° |
| H9 | C06 | C07 | H11 | 59.4° | 65.4° |
| H10 | C07 | C08 | H12 | 66.8° | 80.0° |
| H10 | C07 | C08 | H13 | 174.2° | 160.0° |
| H11 | C07 | C08 | H12 | 51.8° | 38.0° |
| H11 | C07 | C08 | H13 | 67.1° | 81.9° |
