UHT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O08 | S07 | doub | 1.42Å | 1.47Å | |
| C10 | N09 | sing | 1.47Å | 1.45Å | |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| C16 | C11 | sing | 1.53Å | 1.53Å | |
| N09 | S07 | sing | 1.66Å | 1.71Å | |
| N09 | C11 | sing | 1.47Å | 1.46Å | |
| S07 | O17 | doub | 1.42Å | 1.46Å | |
| S07 | C06 | sing | 1.76Å | 1.81Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C06 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C05 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C03 | doub | 1.40Å | 1.38Å | Aromatic |
| C04 | C03 | sing | 1.40Å | 1.39Å | Aromatic |
| C03 | C02 | sing | 1.47Å | 1.52Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C02 | H8 | sing | 1.08Å | 1.08Å | |
| C04 | H11 | sing | 1.08Å | 1.08Å | |
| C05 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.08Å | 1.08Å | |
| C19 | H21 | sing | 1.08Å | 1.08Å | |
| C02 | O1 | doub | 1.21Å | 1.43Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O08 | S07 | N09 | 113.9° | 106.4° |
| O08 | S07 | O17 | 103.8° | 123.2° |
| O08 | S07 | C06 | 111.2° | 106.4° |
| C10 | N09 | S07 | 118.5° | 120.0° |
| C10 | N09 | C11 | 119.2° | 119.9° |
| N09 | C10 | H1 | 109.5° | 109.5° |
| N09 | C10 | H2 | 109.5° | 109.5° |
| N09 | C10 | H3 | 109.5° | 109.4° |
| C15 | C16 | C11 | 116.2° | 109.4° |
| C16 | C15 | C14 | 116.6° | 109.5° |
| C16 | C15 | H6 | 107.7° | 109.4° |
| C16 | C15 | H7 | 107.7° | 109.5° |
| C15 | C16 | H18 | 107.8° | 109.5° |
| C15 | C16 | H19 | 107.8° | 109.5° |
| C16 | C11 | N09 | 108.7° | 109.5° |
| C16 | C11 | C12 | 114.4° | 109.5° |
| C16 | C11 | H13 | 107.6° | 109.5° |
| C11 | C16 | H18 | 107.8° | 109.4° |
| C11 | C16 | H19 | 107.8° | 109.5° |
| S07 | N09 | C11 | 116.1° | 120.0° |
| N09 | S07 | O17 | 112.3° | 106.4° |
| N09 | S07 | C06 | 104.9° | 107.2° |
| N09 | C11 | C12 | 109.8° | 109.5° |
| N09 | C11 | H13 | 108.5° | 109.4° |
| O17 | S07 | C06 | 110.9° | 106.4° |
| S07 | C06 | C18 | 117.7° | 119.8° |
| S07 | C06 | C05 | 121.5° | 119.8° |
| C15 | C14 | C13 | 115.2° | 109.5° |
| C14 | C15 | H6 | 107.6° | 109.5° |
| C14 | C15 | H7 | 107.7° | 109.5° |
| C15 | C14 | H16 | 108.0° | 109.5° |
| C15 | C14 | H17 | 108.0° | 109.5° |
| C11 | C12 | C13 | 113.0° | 109.5° |
| C12 | C11 | H13 | 107.6° | 109.5° |
| C11 | C12 | H14 | 108.6° | 109.5° |
| C11 | C12 | H15 | 108.6° | 109.4° |
| C14 | C13 | C12 | 113.7° | 109.5° |
| C14 | C13 | H4 | 108.4° | 109.5° |
| C14 | C13 | H5 | 108.4° | 109.4° |
| C13 | C14 | H16 | 108.0° | 109.4° |
| C13 | C14 | H17 | 108.0° | 109.5° |
| C12 | C13 | H4 | 108.4° | 109.5° |
| C12 | C13 | H5 | 108.4° | 109.5° |
| C13 | C12 | H14 | 108.6° | 109.5° |
| C13 | C12 | H15 | 108.6° | 109.5° |
| C18 | C06 | C05 | 120.8° | 120.4° |
| C06 | C18 | C19 | 119.8° | 120.2° |
| C06 | C18 | H20 | 120.1° | 119.9° |
| C06 | C05 | C04 | 119.4° | 120.1° |
| C06 | C05 | H12 | 120.3° | 119.9° |
| C18 | C19 | C03 | 119.7° | 119.8° |
| C19 | C18 | H20 | 120.1° | 119.9° |
| C18 | C19 | H21 | 120.1° | 120.1° |
| C05 | C04 | C03 | 119.2° | 119.9° |
| C05 | C04 | H11 | 120.4° | 120.0° |
| C04 | C05 | H12 | 120.3° | 120.0° |
| C19 | C03 | C04 | 121.0° | 119.6° |
| C19 | C03 | C02 | 117.9° | 120.2° |
| C03 | C19 | H21 | 120.1° | 120.0° |
| C04 | C03 | C02 | 121.1° | 120.2° |
| C03 | C04 | H11 | 120.4° | 120.1° |
| C03 | C02 | H8 | 120.2° | 120.1° |
| C03 | C02 | O1 | 119.5° | 120.0° |
| H1 | C10 | H2 | 109.4° | 109.5° |
| H1 | C10 | H3 | 109.5° | 109.5° |
| H2 | C10 | H3 | 109.5° | 109.4° |
| H4 | C13 | H5 | 109.4° | 109.5° |
| H6 | C15 | H7 | 109.5° | 109.4° |
| H8 | C02 | O1 | 120.3° | 120.0° |
| H14 | C12 | H15 | 109.5° | 109.5° |
| H16 | C14 | H17 | 109.5° | 109.5° |
| H18 | C16 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O08 | S07 | N09 | C10 | 38.6° | 23.5° |
| O08 | S07 | N09 | O17 | 117.6° | 133.0° |
| O08 | S07 | N09 | C06 | 121.8° | 113.5° |
| O08 | S07 | N09 | C11 | 169.2° | 156.5° |
| O08 | S07 | O17 | C06 | 119.4° | 122.9° |
| O08 | S07 | C06 | C18 | 39.4° | 156.5° |
| O08 | S07 | C06 | C05 | 142.0° | 23.8° |
| C10 | N09 | C11 | C16 | 75.7° | 60.0° |
| C10 | N09 | S07 | C11 | 152.2° | 180.0° |
| C10 | N09 | S07 | O17 | 156.2° | 156.5° |
| C10 | N09 | S07 | C06 | 83.2° | 90.0° |
| C10 | N09 | C11 | C12 | 50.2° | 60.0° |
| N09 | C10 | H1 | H2 | 120.0° | 120.0° |
| N09 | C10 | H1 | H3 | 120.0° | 120.0° |
| N09 | C10 | H2 | H3 | 120.0° | 120.0° |
| C10 | N09 | C11 | H13 | 167.6° | 180.0° |
| C15 | C16 | C11 | H18 | 121.0° | 120.0° |
| C15 | C16 | C11 | H19 | 121.0° | 120.0° |
| C15 | C16 | C11 | N09 | 162.9° | 180.0° |
| C16 | C15 | C14 | H6 | 121.0° | 120.0° |
| C16 | C15 | C14 | H7 | 121.0° | 120.0° |
| C15 | C16 | C11 | C12 | 39.9° | 60.0° |
| C16 | C15 | C14 | C13 | 36.5° | 60.0° |
| C16 | C15 | H6 | H7 | 116.8° | 120.0° |
| C15 | C16 | C11 | H13 | 79.7° | 60.0° |
| C16 | C15 | C14 | H16 | 157.3° | 60.0° |
| C16 | C15 | C14 | H17 | 84.3° | 180.0° |
| C15 | C16 | H18 | H19 | 116.9° | 120.1° |
| C16 | C11 | N09 | S07 | 132.3° | 120.0° |
| C16 | C11 | N09 | C12 | 125.9° | 120.0° |
| C16 | C11 | N09 | H13 | 116.8° | 120.0° |
| C11 | C16 | C15 | C14 | 33.7° | 60.0° |
| C16 | C11 | C12 | H13 | 119.6° | 120.0° |
| C16 | C11 | C12 | C13 | 48.7° | 60.0° |
| C11 | C16 | C15 | H6 | 87.3° | 180.0° |
| C11 | C16 | C15 | H7 | 154.8° | 60.0° |
| C16 | C11 | C12 | H14 | 71.8° | 180.0° |
| C16 | C11 | C12 | H15 | 169.3° | 60.0° |
| C11 | C16 | H18 | H19 | 116.9° | 120.0° |
| N09 | S07 | O17 | C06 | 117.0° | 114.1° |
| S07 | N09 | C11 | C12 | 101.9° | 120.0° |
| N09 | S07 | C06 | C18 | 84.2° | 90.0° |
| N09 | S07 | C06 | C05 | 94.5° | 89.8° |
| S07 | N09 | C10 | H1 | 180.0° | 89.9° |
| S07 | N09 | C10 | H2 | 60.0° | 150.0° |
| S07 | N09 | C10 | H3 | 60.0° | 30.0° |
| S07 | N09 | C11 | H13 | 15.5° | 0.0° |
| C11 | N09 | S07 | O17 | 51.5° | 23.5° |
| C11 | N09 | S07 | C06 | 69.1° | 90.0° |
| N09 | C11 | C12 | H13 | 117.9° | 119.9° |
| N09 | C11 | C12 | C13 | 171.2° | 180.0° |
| C11 | N09 | C10 | H1 | 28.7° | 90.1° |
| C11 | N09 | C10 | H2 | 148.6° | 30.0° |
| C11 | N09 | C10 | H3 | 91.3° | 150.0° |
| N09 | C11 | C12 | H14 | 50.7° | 60.0° |
| N09 | C11 | C12 | H15 | 68.2° | 60.0° |
| N09 | C11 | C16 | H18 | 42.0° | 60.0° |
| N09 | C11 | C16 | H19 | 76.1° | 60.0° |
| O17 | S07 | C06 | C18 | 154.3° | 23.5° |
| O17 | S07 | C06 | C05 | 27.0° | 156.7° |
| S07 | C06 | C18 | C05 | 178.7° | 179.8° |
| S07 | C06 | C18 | C19 | 179.3° | 180.0° |
| S07 | C06 | C05 | C04 | 179.4° | 179.7° |
| S07 | C06 | C05 | H12 | 0.5° | 0.2° |
| S07 | C06 | C18 | H20 | 0.7° | 0.2° |
| C15 | C14 | C13 | H16 | 120.9° | 120.0° |
| C15 | C14 | C13 | H17 | 120.8° | 120.0° |
| C15 | C14 | C13 | C12 | 45.5° | 60.0° |
| C15 | C14 | C13 | H4 | 75.1° | 180.0° |
| C15 | C14 | C13 | H5 | 166.2° | 60.0° |
| C14 | C15 | H6 | H7 | 116.8° | 120.0° |
| C15 | C14 | H16 | H17 | 117.4° | 120.1° |
| C14 | C15 | C16 | H18 | 87.2° | 59.9° |
| C14 | C15 | C16 | H19 | 154.7° | 180.0° |
| C11 | C12 | C13 | C14 | 51.7° | 60.0° |
| C11 | C12 | C13 | H14 | 120.5° | 120.0° |
| C11 | C12 | C13 | H15 | 120.5° | 120.0° |
| C11 | C12 | C13 | H4 | 69.0° | 180.0° |
| C11 | C12 | C13 | H5 | 172.3° | 60.0° |
| C11 | C12 | H14 | H15 | 118.4° | 120.0° |
| C12 | C11 | C16 | H18 | 81.1° | 60.0° |
| C12 | C11 | C16 | H19 | 160.8° | 180.0° |
| C14 | C13 | C12 | H4 | 120.7° | 120.0° |
| C14 | C13 | C12 | H5 | 120.7° | 120.0° |
| C14 | C13 | H4 | H5 | 118.1° | 119.9° |
| C13 | C14 | C15 | H6 | 84.5° | 180.0° |
| C13 | C14 | C15 | H7 | 157.5° | 60.0° |
| C14 | C13 | C12 | H14 | 68.8° | 180.0° |
| C14 | C13 | C12 | H15 | 172.2° | 60.0° |
| C13 | C14 | H16 | H17 | 117.4° | 120.0° |
| C12 | C13 | H4 | H5 | 118.1° | 120.0° |
| C13 | C12 | C11 | H13 | 70.9° | 60.0° |
| C13 | C12 | H14 | H15 | 118.4° | 120.1° |
| C12 | C13 | C14 | H16 | 166.4° | 60.0° |
| C12 | C13 | C14 | H17 | 75.3° | 180.0° |
| C06 | C18 | C19 | H20 | 180.0° | 179.8° |
| C18 | C06 | C05 | C04 | 0.8° | 0.0° |
| C06 | C18 | C19 | C03 | 0.2° | 0.5° |
| C18 | C06 | C05 | H12 | 179.2° | 180.0° |
| C06 | C18 | C19 | H21 | 179.9° | 179.9° |
| C05 | C06 | C18 | C19 | 0.6° | 0.2° |
| C06 | C05 | C04 | H12 | 180.0° | 180.0° |
| C06 | C05 | C04 | C03 | 0.5° | 0.0° |
| C06 | C05 | C04 | H11 | 179.5° | 180.0° |
| C05 | C06 | C18 | H20 | 179.4° | 180.0° |
| C18 | C19 | C03 | H21 | 180.0° | 179.6° |
| C18 | C19 | C03 | C04 | 0.1° | 0.5° |
| C18 | C19 | C03 | C02 | 180.0° | 179.8° |
| C05 | C04 | C03 | C19 | 0.0° | 0.2° |
| C05 | C04 | C03 | H11 | 180.0° | 180.0° |
| C05 | C04 | C03 | C02 | 179.8° | 179.9° |
| C19 | C03 | C04 | C02 | 179.8° | 179.7° |
| C19 | C03 | C02 | H8 | 5.0° | 0.3° |
| C19 | C03 | C04 | H11 | 180.0° | 179.8° |
| C03 | C19 | C18 | H20 | 179.8° | 179.7° |
| C19 | C03 | C02 | O1 | 175.0° | 179.7° |
| C04 | C03 | C02 | H8 | 174.8° | 180.0° |
| C03 | C04 | C05 | H12 | 179.5° | 180.0° |
| C04 | C03 | C19 | H21 | 179.8° | 179.9° |
| C04 | C03 | C02 | O1 | 5.2° | 0.0° |
| C03 | C02 | H8 | O1 | 180.0° | 180.0° |
| C02 | C03 | C04 | H11 | 0.2° | 0.1° |
| C02 | C03 | C19 | H21 | 0.0° | 0.2° |
| H1 | C10 | H2 | H3 | 120.0° | 120.0° |
| H4 | C13 | C12 | H14 | 170.5° | 60.0° |
| H4 | C13 | C12 | H15 | 51.5° | 60.0° |
| H4 | C13 | C14 | H16 | 45.7° | 60.0° |
| H4 | C13 | C14 | H17 | 164.0° | 60.0° |
| H5 | C13 | C12 | H14 | 51.8° | 60.0° |
| H5 | C13 | C12 | H15 | 67.2° | 180.0° |
| H5 | C13 | C14 | H16 | 73.0° | 180.0° |
| H5 | C13 | C14 | H17 | 45.3° | 60.0° |
| H6 | C15 | C14 | H16 | 36.3° | 60.1° |
| H6 | C15 | C14 | H17 | 154.6° | 60.0° |
| H6 | C15 | C16 | H18 | 151.7° | 60.1° |
| H6 | C15 | C16 | H19 | 33.7° | 60.0° |
| H7 | C15 | C14 | H16 | 81.6° | 180.0° |
| H7 | C15 | C14 | H17 | 36.7° | 59.9° |
| H7 | C15 | C16 | H18 | 33.8° | 180.0° |
| H7 | C15 | C16 | H19 | 84.3° | 59.9° |
| H11 | C04 | C05 | H12 | 0.5° | 0.0° |
| H13 | C11 | C12 | H14 | 168.6° | 59.9° |
| H13 | C11 | C12 | H15 | 49.7° | 179.9° |
| H13 | C11 | C16 | H18 | 159.3° | 180.0° |
| H13 | C11 | C16 | H19 | 41.2° | 60.0° |
| H20 | C18 | C19 | H21 | 0.2° | 0.1° |
