UHK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C11 | sing | 1.53Å | 1.53Å | |
| C12 | C11 | sing | 1.53Å | 1.54Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | C08 | sing | 1.53Å | 1.51Å | |
| C08 | S09 | sing | 1.81Å | 1.92Å | |
| C08 | C07 | sing | 1.51Å | 1.57Å | |
| C07 | O14 | doub | 1.21Å | 1.19Å | |
| C07 | N06 | sing | 1.35Å | 1.45Å | |
| N06 | C05 | sing | 1.40Å | 1.45Å | |
| C05 | C04 | doub | 1.39Å | 1.37Å | Aromatic |
| C05 | C15 | sing | 1.39Å | 1.43Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C03 | C02 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C02 | sing | 1.38Å | 1.37Å | Aromatic |
| C02 | C01 | sing | 1.51Å | 1.52Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C03 | H10 | sing | 1.08Å | 1.08Å | |
| C04 | H11 | sing | 1.08Å | 1.08Å | |
| C08 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| N06 | H18 | sing | 0.97Å | 1.00Å | |
| S09 | H19 | sing | 1.34Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C11 | C12 | 107.2° | 109.5° |
| C13 | C11 | C10 | 113.3° | 109.5° |
| C11 | C13 | H3 | 109.5° | 109.5° |
| C11 | C13 | H4 | 109.4° | 109.5° |
| C11 | C13 | H5 | 109.4° | 109.5° |
| C13 | C11 | H13 | 109.6° | 109.5° |
| C12 | C11 | C10 | 107.5° | 109.5° |
| C12 | C11 | H13 | 109.5° | 109.5° |
| C11 | C12 | H14 | 109.5° | 109.5° |
| C11 | C12 | H15 | 109.5° | 109.5° |
| C11 | C12 | H16 | 109.5° | 109.5° |
| C11 | C10 | C08 | 109.4° | 109.5° |
| C11 | C10 | H1 | 109.5° | 109.4° |
| C11 | C10 | H2 | 109.5° | 109.5° |
| C10 | C11 | H13 | 109.7° | 109.4° |
| C10 | C08 | S09 | 117.8° | 109.5° |
| C10 | C08 | C07 | 106.6° | 109.5° |
| C08 | C10 | H1 | 109.5° | 109.4° |
| C08 | C10 | H2 | 109.5° | 109.5° |
| C10 | C08 | H12 | 108.5° | 109.4° |
| S09 | C08 | C07 | 111.4° | 109.5° |
| S09 | C08 | H12 | 104.4° | 109.5° |
| C08 | S09 | H19 | 102.0° | 103.0° |
| C08 | C07 | O14 | 123.7° | 120.0° |
| C08 | C07 | N06 | 120.3° | 120.0° |
| C07 | C08 | H12 | 107.7° | 109.5° |
| O14 | C07 | N06 | 115.9° | 120.0° |
| C07 | N06 | C05 | 120.8° | 120.0° |
| C07 | N06 | H18 | 119.6° | 120.0° |
| N06 | C05 | C04 | 129.7° | 120.1° |
| N06 | C05 | C15 | 111.8° | 120.0° |
| C05 | N06 | H18 | 119.6° | 120.0° |
| C04 | C05 | C15 | 117.0° | 119.9° |
| C05 | C04 | C03 | 119.4° | 119.9° |
| C05 | C04 | H11 | 120.3° | 120.0° |
| C05 | C15 | C16 | 122.5° | 119.9° |
| C05 | C15 | H6 | 118.8° | 120.0° |
| C04 | C03 | C02 | 121.9° | 120.1° |
| C04 | C03 | H10 | 119.1° | 119.9° |
| C03 | C04 | H11 | 120.3° | 120.0° |
| C15 | C16 | C02 | 118.4° | 120.0° |
| C16 | C15 | H6 | 118.7° | 120.0° |
| C15 | C16 | H17 | 120.8° | 120.0° |
| C03 | C02 | C16 | 120.2° | 120.2° |
| C03 | C02 | C01 | 121.2° | 119.9° |
| C02 | C03 | H10 | 119.1° | 120.0° |
| C16 | C02 | C01 | 118.6° | 119.9° |
| C02 | C16 | H17 | 120.8° | 120.0° |
| C02 | C01 | H7 | 109.5° | 109.4° |
| C02 | C01 | H8 | 109.5° | 109.5° |
| C02 | C01 | H9 | 109.5° | 109.5° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H3 | C13 | H4 | 109.4° | 109.4° |
| H3 | C13 | H5 | 109.5° | 109.4° |
| H4 | C13 | H5 | 109.5° | 109.4° |
| H7 | C01 | H8 | 109.5° | 109.5° |
| H7 | C01 | H9 | 109.5° | 109.4° |
| H8 | C01 | H9 | 109.4° | 109.5° |
| H14 | C12 | H15 | 109.5° | 109.5° |
| H14 | C12 | H16 | 109.4° | 109.5° |
| H15 | C12 | H16 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C11 | C12 | C10 | 122.2° | 120.0° |
| C13 | C11 | C12 | H13 | 118.8° | 120.0° |
| C13 | C11 | C10 | H13 | 122.8° | 120.0° |
| C13 | C11 | C10 | C08 | 64.4° | 174.3° |
| C13 | C11 | C10 | H1 | 175.6° | 54.3° |
| C13 | C11 | C10 | H2 | 55.6° | 65.6° |
| C11 | C13 | H3 | H4 | 120.0° | 120.0° |
| C11 | C13 | H3 | H5 | 120.0° | 120.1° |
| C11 | C13 | H4 | H5 | 120.0° | 120.1° |
| C13 | C11 | C12 | H14 | 180.0° | 60.0° |
| C13 | C11 | C12 | H15 | 60.0° | 180.0° |
| C13 | C11 | C12 | H16 | 60.0° | 60.0° |
| C12 | C11 | C10 | H13 | 118.9° | 120.0° |
| C12 | C11 | C10 | C08 | 177.3° | 65.7° |
| C12 | C11 | C10 | H1 | 57.4° | 174.4° |
| C12 | C11 | C10 | H2 | 62.7° | 54.4° |
| C12 | C11 | C13 | H3 | 180.0° | 55.1° |
| C12 | C11 | C13 | H4 | 60.0° | 64.9° |
| C12 | C11 | C13 | H5 | 60.0° | 175.1° |
| C11 | C12 | H14 | H15 | 120.0° | 120.0° |
| C11 | C12 | H14 | H16 | 120.0° | 120.0° |
| C11 | C12 | H15 | H16 | 120.0° | 120.0° |
| C11 | C10 | C08 | H1 | 120.0° | 119.9° |
| C11 | C10 | C08 | H2 | 120.0° | 120.1° |
| C11 | C10 | C08 | S09 | 178.6° | 65.8° |
| C11 | C10 | C08 | C07 | 55.4° | 174.2° |
| C11 | C10 | H1 | H2 | 120.1° | 120.0° |
| C10 | C11 | C13 | H3 | 61.5° | 64.9° |
| C10 | C11 | C13 | H4 | 58.5° | 175.1° |
| C10 | C11 | C13 | H5 | 178.5° | 55.1° |
| C11 | C10 | C08 | H12 | 60.4° | 54.2° |
| C10 | C11 | C12 | H14 | 57.8° | 60.0° |
| C10 | C11 | C12 | H15 | 177.8° | 60.0° |
| C10 | C11 | C12 | H16 | 62.2° | 179.9° |
| C10 | C08 | S09 | C07 | 123.6° | 120.0° |
| C10 | C08 | S09 | H12 | 120.4° | 120.0° |
| C10 | C08 | C07 | H12 | 116.3° | 119.9° |
| C10 | C08 | C07 | O14 | 116.3° | 35.0° |
| C10 | C08 | C07 | N06 | 60.6° | 145.0° |
| C08 | C10 | H1 | H2 | 120.0° | 120.0° |
| C08 | C10 | C11 | H13 | 58.4° | 54.3° |
| C10 | C08 | S09 | H19 | 180.0° | 60.0° |
| S09 | C08 | C07 | H12 | 114.0° | 120.0° |
| S09 | C08 | C07 | O14 | 114.0° | 85.1° |
| S09 | C08 | C07 | N06 | 69.1° | 95.0° |
| S09 | C08 | C10 | H1 | 61.4° | 54.1° |
| S09 | C08 | C10 | H2 | 58.6° | 174.1° |
| C08 | C07 | O14 | N06 | 177.1° | 179.9° |
| C08 | C07 | N06 | C05 | 169.1° | 174.9° |
| C07 | C08 | C10 | H1 | 64.5° | 65.9° |
| C07 | C08 | C10 | H2 | 175.4° | 54.1° |
| C08 | C07 | N06 | H18 | 10.9° | 5.2° |
| C07 | C08 | S09 | H19 | 56.5° | 60.0° |
| O14 | C07 | N06 | C05 | 13.7° | 5.1° |
| O14 | C07 | C08 | H12 | 0.0° | 154.9° |
| O14 | C07 | N06 | H18 | 166.3° | 174.8° |
| C07 | N06 | C05 | H18 | 180.0° | 179.9° |
| C07 | N06 | C05 | C04 | 40.7° | 147.1° |
| C07 | N06 | C05 | C15 | 124.8° | 33.0° |
| N06 | C07 | C08 | H12 | 177.0° | 25.0° |
| N06 | C05 | C04 | C15 | 164.9° | 180.0° |
| N06 | C05 | C04 | C03 | 173.8° | 179.4° |
| N06 | C05 | C15 | C16 | 176.7° | 180.0° |
| N06 | C05 | C15 | H6 | 3.3° | 0.3° |
| N06 | C05 | C04 | H11 | 6.2° | 0.2° |
| C05 | C04 | C03 | H11 | 180.0° | 179.2° |
| C04 | C05 | C15 | C16 | 9.2° | 0.0° |
| C05 | C04 | C03 | C02 | 5.0° | 0.9° |
| C04 | C05 | C15 | H6 | 170.8° | 179.8° |
| C05 | C04 | C03 | H10 | 175.0° | 179.8° |
| C04 | C05 | N06 | H18 | 139.3° | 32.8° |
| C15 | C05 | C04 | C03 | 8.9° | 0.6° |
| C05 | C15 | C16 | H6 | 180.0° | 179.8° |
| C05 | C15 | C16 | C02 | 4.9° | 0.2° |
| C15 | C05 | C04 | H11 | 171.0° | 179.7° |
| C05 | C15 | C16 | H17 | 175.1° | 179.7° |
| C15 | C05 | N06 | H18 | 55.2° | 147.1° |
| C04 | C03 | C02 | H10 | 180.0° | 179.4° |
| C04 | C03 | C02 | C16 | 0.4° | 0.6° |
| C04 | C03 | C02 | C01 | 179.6° | 179.5° |
| C15 | C16 | C02 | C03 | 0.4° | 0.1° |
| C15 | C16 | C02 | H17 | 180.0° | 179.9° |
| C15 | C16 | C02 | C01 | 179.6° | 180.0° |
| C03 | C02 | C16 | C01 | 179.2° | 179.9° |
| C03 | C02 | C01 | H7 | 89.6° | 90.0° |
| C03 | C02 | C01 | H8 | 150.4° | 149.9° |
| C03 | C02 | C01 | H9 | 30.4° | 29.9° |
| C02 | C03 | C04 | H11 | 175.0° | 180.0° |
| C03 | C02 | C16 | H17 | 179.6° | 180.0° |
| C02 | C16 | C15 | H6 | 175.2° | 180.0° |
| C16 | C02 | C01 | H7 | 89.6° | 90.0° |
| C16 | C02 | C01 | H8 | 30.4° | 30.0° |
| C16 | C02 | C01 | H9 | 150.4° | 150.0° |
| C16 | C02 | C03 | H10 | 179.6° | 180.0° |
| C02 | C01 | H7 | H8 | 120.0° | 120.0° |
| C02 | C01 | H7 | H9 | 120.0° | 120.0° |
| C02 | C01 | H8 | H9 | 120.0° | 120.0° |
| C01 | C02 | C03 | H10 | 0.3° | 0.1° |
| C01 | C02 | C16 | H17 | 0.4° | 0.1° |
| H1 | C10 | C08 | H12 | 179.7° | 174.1° |
| H1 | C10 | C11 | H13 | 61.6° | 65.7° |
| H2 | C10 | C08 | H12 | 59.6° | 65.9° |
| H2 | C10 | C11 | H13 | 178.4° | 174.3° |
| H3 | C13 | H4 | H5 | 120.0° | 119.9° |
| H3 | C13 | C11 | H13 | 61.3° | 175.1° |
| H4 | C13 | C11 | H13 | 178.7° | 55.1° |
| H5 | C13 | C11 | H13 | 58.7° | 64.9° |
| H6 | C15 | C16 | H17 | 4.8° | 0.1° |
| H7 | C01 | H8 | H9 | 120.0° | 120.0° |
| H10 | C03 | C04 | H11 | 5.0° | 0.6° |
| H12 | C08 | S09 | H19 | 59.6° | 180.0° |
| H13 | C11 | C12 | H14 | 61.2° | 180.0° |
| H13 | C11 | C12 | H15 | 58.8° | 59.9° |
| H13 | C11 | C12 | H16 | 178.8° | 60.0° |
| H14 | C12 | H15 | H16 | 120.0° | 120.0° |
