UVQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O08 | S07 | doub | 1.42Å | 1.49Å | |
| C18 | N06 | sing | 1.47Å | 1.44Å | |
| C18 | C19 | sing | 1.53Å | 1.50Å | |
| N06 | S07 | sing | 1.66Å | 1.68Å | |
| N06 | C05 | sing | 1.40Å | 1.48Å | |
| C19 | C20 | sing | 1.53Å | 1.51Å | |
| S07 | O17 | doub | 1.42Å | 1.46Å | |
| S07 | C09 | sing | 1.76Å | 1.80Å | |
| C04 | C05 | doub | 1.39Å | 1.43Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.40Å | Aromatic |
| C05 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| C03 | C02 | doub | 1.38Å | 1.42Å | Aromatic |
| C20 | C21 | sing | 1.51Å | 1.56Å | |
| C21 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C02 | C22 | sing | 1.38Å | 1.41Å | Aromatic |
| C02 | F01 | sing | 1.35Å | 1.36Å | |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | C15 | sing | 1.47Å | 1.52Å | |
| C03 | H1 | sing | 1.08Å | 1.08Å | |
| C04 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C22 | H16 | sing | 1.08Å | 1.08Å | |
| C15 | O1 | doub | 1.21Å | 1.42Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O08 | S07 | N06 | 109.9° | 106.4° |
| O08 | S07 | O17 | 109.7° | 123.2° |
| O08 | S07 | C09 | 110.7° | 106.4° |
| N06 | C18 | C19 | 114.9° | 107.8° |
| C18 | N06 | S07 | 112.4° | 120.5° |
| C18 | N06 | C05 | 120.2° | 118.9° |
| N06 | C18 | H10 | 108.1° | 109.8° |
| N06 | C18 | H11 | 108.1° | 109.8° |
| C18 | C19 | C20 | 115.9° | 108.9° |
| C19 | C18 | H10 | 108.1° | 109.8° |
| C19 | C18 | H11 | 108.1° | 109.8° |
| C18 | C19 | H12 | 107.9° | 109.5° |
| C18 | C19 | H13 | 107.8° | 109.6° |
| S07 | N06 | C05 | 119.7° | 120.5° |
| N06 | S07 | O17 | 110.0° | 106.4° |
| N06 | S07 | C09 | 106.4° | 107.2° |
| N06 | C05 | C04 | 121.2° | 119.1° |
| N06 | C05 | C21 | 118.3° | 120.8° |
| C19 | C20 | C21 | 107.8° | 110.5° |
| C20 | C19 | H12 | 107.8° | 109.6° |
| C20 | C19 | H13 | 107.9° | 109.6° |
| C19 | C20 | H14 | 109.9° | 109.3° |
| C19 | C20 | H15 | 109.9° | 109.3° |
| O17 | S07 | C09 | 110.2° | 106.4° |
| S07 | C09 | C10 | 116.6° | 119.8° |
| S07 | C09 | C14 | 120.4° | 119.8° |
| C05 | C04 | C03 | 118.3° | 120.0° |
| C04 | C05 | C21 | 120.5° | 120.1° |
| C05 | C04 | H2 | 120.8° | 120.0° |
| C04 | C03 | C02 | 119.9° | 119.9° |
| C04 | C03 | H1 | 120.1° | 120.1° |
| C03 | C04 | H2 | 120.9° | 120.0° |
| C05 | C21 | C20 | 118.1° | 121.5° |
| C05 | C21 | C22 | 121.7° | 119.6° |
| C03 | C02 | C22 | 122.1° | 120.1° |
| C03 | C02 | F01 | 119.7° | 120.0° |
| C02 | C03 | H1 | 120.1° | 120.0° |
| C20 | C21 | C22 | 120.2° | 118.9° |
| C21 | C20 | H14 | 109.9° | 109.2° |
| C21 | C20 | H15 | 109.9° | 109.2° |
| C21 | C22 | C02 | 117.5° | 120.3° |
| C21 | C22 | H16 | 121.3° | 119.9° |
| C10 | C09 | C14 | 122.9° | 120.3° |
| C09 | C10 | C11 | 119.5° | 120.2° |
| C09 | C10 | H3 | 120.3° | 119.9° |
| C09 | C14 | C13 | 117.2° | 120.2° |
| C09 | C14 | H6 | 121.4° | 119.9° |
| C10 | C11 | C12 | 118.9° | 119.8° |
| C11 | C10 | H3 | 120.3° | 119.9° |
| C10 | C11 | H4 | 120.5° | 120.1° |
| C22 | C02 | F01 | 118.2° | 119.9° |
| C02 | C22 | H16 | 121.2° | 119.8° |
| C14 | C13 | C12 | 120.3° | 119.8° |
| C14 | C13 | H5 | 119.9° | 120.1° |
| C13 | C14 | H6 | 121.4° | 119.9° |
| C11 | C12 | C13 | 121.1° | 119.7° |
| C11 | C12 | C15 | 115.0° | 120.2° |
| C12 | C11 | H4 | 120.5° | 120.1° |
| C13 | C12 | C15 | 123.8° | 120.1° |
| C12 | C13 | H5 | 119.8° | 120.1° |
| C12 | C15 | H7 | 120.9° | 120.0° |
| C12 | C15 | O1 | 118.1° | 120.0° |
| H7 | C15 | O1 | 121.0° | 119.9° |
| H10 | C18 | H11 | 109.5° | 109.9° |
| H12 | C19 | H13 | 109.5° | 109.7° |
| H14 | C20 | H15 | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O08 | S07 | N06 | C18 | 39.5° | 151.3° |
| O08 | S07 | N06 | O17 | 120.8° | 132.9° |
| O08 | S07 | N06 | C09 | 119.9° | 113.6° |
| O08 | S07 | N06 | C05 | 171.1° | 28.8° |
| O08 | S07 | O17 | C09 | 122.1° | 123.0° |
| O08 | S07 | C09 | C10 | 31.2° | 156.5° |
| O08 | S07 | C09 | C14 | 148.3° | 23.2° |
| N06 | C18 | C19 | H10 | 120.8° | 119.5° |
| N06 | C18 | C19 | H11 | 120.8° | 119.6° |
| C18 | N06 | S07 | C05 | 149.3° | 180.0° |
| N06 | C18 | C19 | C20 | 27.9° | 63.2° |
| C18 | N06 | S07 | O17 | 160.4° | 18.3° |
| C18 | N06 | S07 | C09 | 80.3° | 95.2° |
| C18 | N06 | C05 | C04 | 149.7° | 166.8° |
| C18 | N06 | C05 | C21 | 31.0° | 13.6° |
| N06 | C18 | H10 | H11 | 117.6° | 120.8° |
| N06 | C18 | C19 | H12 | 93.0° | 56.6° |
| N06 | C18 | C19 | H13 | 148.8° | 177.0° |
| C19 | C18 | N06 | S07 | 133.4° | 135.3° |
| C19 | C18 | N06 | C05 | 15.8° | 44.7° |
| C18 | C19 | C20 | H12 | 120.9° | 119.8° |
| C18 | C19 | C20 | H13 | 120.9° | 119.8° |
| C18 | C19 | C20 | C21 | 53.2° | 51.4° |
| C19 | C18 | H10 | H11 | 117.5° | 120.9° |
| C18 | C19 | H12 | H13 | 117.1° | 120.3° |
| C18 | C19 | C20 | H14 | 172.9° | 171.6° |
| C18 | C19 | C20 | H15 | 66.6° | 68.9° |
| N06 | S07 | O17 | C09 | 116.9° | 114.1° |
| S07 | N06 | C05 | C04 | 63.4° | 13.2° |
| S07 | N06 | C05 | C21 | 115.9° | 166.4° |
| N06 | S07 | C09 | C10 | 88.1° | 90.0° |
| N06 | S07 | C09 | C14 | 92.3° | 90.3° |
| S07 | N06 | C18 | H10 | 105.8° | 105.1° |
| S07 | N06 | C18 | H11 | 12.6° | 15.7° |
| C05 | N06 | S07 | O17 | 50.3° | 161.7° |
| C05 | N06 | S07 | C09 | 69.0° | 84.8° |
| N06 | C05 | C04 | C21 | 179.2° | 179.7° |
| N06 | C05 | C04 | C03 | 180.0° | 179.6° |
| N06 | C05 | C21 | C20 | 1.2° | 0.6° |
| N06 | C05 | C21 | C22 | 179.3° | 179.5° |
| N06 | C05 | C04 | H2 | 0.0° | 0.5° |
| C05 | N06 | C18 | H10 | 105.0° | 74.9° |
| C05 | N06 | C18 | H11 | 136.6° | 164.3° |
| C19 | C20 | C21 | C05 | 38.3° | 20.8° |
| C19 | C20 | C21 | H14 | 119.7° | 120.3° |
| C19 | C20 | C21 | H15 | 119.7° | 120.3° |
| C19 | C20 | C21 | C22 | 139.7° | 159.3° |
| C20 | C19 | C18 | H10 | 148.7° | 56.3° |
| C20 | C19 | C18 | H11 | 92.9° | 177.2° |
| C20 | C19 | H12 | H13 | 117.1° | 120.3° |
| C19 | C20 | H14 | H15 | 120.8° | 119.5° |
| O17 | S07 | C09 | C10 | 152.7° | 23.5° |
| O17 | S07 | C09 | C14 | 26.8° | 156.2° |
| S07 | C09 | C10 | C14 | 179.6° | 179.7° |
| S07 | C09 | C10 | C11 | 179.4° | 179.7° |
| S07 | C09 | C14 | C13 | 178.7° | 179.7° |
| S07 | C09 | C10 | H3 | 0.6° | 0.3° |
| S07 | C09 | C14 | H6 | 1.3° | 0.3° |
| C05 | C04 | C03 | H2 | 180.0° | 180.0° |
| C05 | C04 | C03 | C02 | 0.3° | 0.0° |
| C04 | C05 | C21 | C20 | 179.5° | 179.8° |
| C04 | C05 | C21 | C22 | 1.5° | 0.1° |
| C05 | C04 | C03 | H1 | 179.6° | 180.0° |
| C03 | C04 | C05 | C21 | 0.8° | 0.1° |
| C04 | C03 | C02 | H1 | 180.0° | 179.9° |
| C04 | C03 | C02 | C22 | 0.6° | 0.1° |
| C04 | C03 | C02 | F01 | 179.8° | 179.7° |
| C05 | C21 | C20 | C22 | 178.1° | 179.9° |
| C05 | C21 | C22 | C02 | 1.6° | 0.1° |
| C21 | C05 | C04 | H2 | 179.2° | 179.9° |
| C05 | C21 | C20 | H14 | 158.1° | 141.0° |
| C05 | C21 | C20 | H15 | 81.4° | 99.6° |
| C05 | C21 | C22 | H16 | 178.3° | 179.8° |
| C03 | C02 | C22 | C21 | 1.2° | 0.0° |
| C03 | C02 | C22 | F01 | 179.7° | 179.7° |
| C02 | C03 | C04 | H2 | 179.7° | 180.0° |
| C03 | C02 | C22 | H16 | 178.8° | 179.7° |
| C20 | C21 | C22 | C02 | 179.6° | 179.8° |
| C21 | C20 | C19 | H12 | 67.8° | 68.4° |
| C21 | C20 | C19 | H13 | 174.1° | 171.3° |
| C21 | C20 | H14 | H15 | 120.8° | 119.4° |
| C20 | C21 | C22 | H16 | 0.4° | 0.1° |
| C21 | C22 | C02 | H16 | 180.0° | 179.7° |
| C21 | C22 | C02 | F01 | 179.1° | 179.7° |
| C22 | C21 | C20 | H14 | 20.0° | 39.1° |
| C22 | C21 | C20 | H15 | 100.6° | 80.4° |
| C09 | C10 | C11 | H3 | 180.0° | 180.0° |
| C10 | C09 | C14 | C13 | 1.8° | 0.0° |
| C09 | C10 | C11 | C12 | 0.5° | 0.0° |
| C09 | C10 | C11 | H4 | 179.5° | 180.0° |
| C10 | C09 | C14 | H6 | 178.2° | 180.0° |
| C14 | C09 | C10 | C11 | 1.0° | 0.0° |
| C09 | C14 | C13 | H6 | 180.0° | 180.0° |
| C09 | C14 | C13 | C12 | 2.0° | 0.0° |
| C14 | C09 | C10 | H3 | 178.9° | 180.0° |
| C09 | C14 | C13 | H5 | 178.0° | 180.0° |
| C10 | C11 | C12 | H4 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.8° | 0.0° |
| C10 | C11 | C12 | C15 | 179.2° | 180.0° |
| C22 | C02 | C03 | H1 | 179.4° | 180.0° |
| F01 | C02 | C03 | H1 | 0.3° | 0.3° |
| F01 | C02 | C22 | H16 | 0.9° | 0.0° |
| C14 | C13 | C12 | C11 | 1.6° | 0.0° |
| C14 | C13 | C12 | H5 | 180.0° | 180.0° |
| C14 | C13 | C12 | C15 | 179.8° | 180.0° |
| C11 | C12 | C13 | C15 | 178.2° | 180.0° |
| C12 | C11 | C10 | H3 | 179.4° | 180.0° |
| C11 | C12 | C13 | H5 | 178.4° | 180.0° |
| C11 | C12 | C15 | H7 | 2.2° | 179.9° |
| C11 | C12 | C15 | O1 | 177.8° | 0.0° |
| C13 | C12 | C11 | H4 | 179.2° | 180.0° |
| C12 | C13 | C14 | H6 | 178.0° | 180.0° |
| C13 | C12 | C15 | H7 | 176.1° | 0.0° |
| C13 | C12 | C15 | O1 | 3.9° | 180.0° |
| C15 | C12 | C11 | H4 | 0.8° | 0.0° |
| C15 | C12 | C13 | H5 | 0.2° | 0.0° |
| C12 | C15 | H7 | O1 | 180.0° | 180.0° |
| H1 | C03 | C04 | H2 | 0.4° | 0.1° |
| H3 | C10 | C11 | H4 | 0.6° | 0.0° |
| H5 | C13 | C14 | H6 | 2.0° | 0.0° |
| H10 | C18 | C19 | H12 | 27.8° | 176.1° |
| H10 | C18 | C19 | H13 | 90.4° | 63.5° |
| H11 | C18 | C19 | H12 | 146.2° | 63.0° |
| H11 | C18 | C19 | H13 | 28.0° | 57.4° |
| H12 | C19 | C20 | H14 | 52.0° | 51.9° |
| H12 | C19 | C20 | H15 | 172.5° | 171.4° |
| H13 | C19 | C20 | H14 | 66.2° | 68.5° |
| H13 | C19 | C20 | H15 | 54.3° | 51.0° |
