UGQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C03 | sing | 1.51Å | 1.54Å | |
| C03 | C21 | doub | 1.38Å | 1.42Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C12 | sing | 1.39Å | 1.43Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.37Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.40Å | Aromatic |
| C06 | S07 | sing | 1.76Å | 1.81Å | |
| C12 | C11 | sing | 1.51Å | 1.54Å | |
| C12 | C13 | doub | 1.38Å | 1.35Å | Aromatic |
| C15 | C13 | sing | 1.39Å | 1.46Å | Aromatic |
| C11 | C10 | sing | 1.53Å | 1.56Å | |
| C13 | C14 | sing | 1.51Å | 1.52Å | |
| C14 | N09 | sing | 1.47Å | 1.47Å | |
| S07 | O08 | doub | 1.42Å | 1.46Å | |
| S07 | N09 | sing | 1.66Å | 1.73Å | |
| S07 | O19 | doub | 1.42Å | 1.45Å | |
| N09 | C10 | sing | 1.47Å | 1.47Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C21 | H6 | sing | 1.08Å | 1.08Å | |
| C02 | H7 | sing | 1.09Å | 1.10Å | |
| C02 | H8 | sing | 1.09Å | 1.10Å | |
| C02 | H9 | sing | 1.09Å | 1.10Å | |
| C04 | H10 | sing | 1.08Å | 1.08Å | |
| C05 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C03 | C21 | 122.7° | 120.0° |
| C02 | C03 | C04 | 115.0° | 120.0° |
| C03 | C02 | H7 | 109.5° | 109.5° |
| C03 | C02 | H8 | 109.5° | 109.4° |
| C03 | C02 | H9 | 109.5° | 109.5° |
| C21 | C03 | C04 | 122.3° | 120.0° |
| C03 | C21 | C20 | 119.1° | 120.0° |
| C03 | C21 | H6 | 120.5° | 120.0° |
| C03 | C04 | C05 | 118.4° | 120.0° |
| C03 | C04 | H10 | 120.8° | 120.0° |
| C21 | C20 | C06 | 117.7° | 120.0° |
| C21 | C20 | H5 | 121.1° | 120.0° |
| C20 | C21 | H6 | 120.5° | 120.0° |
| C04 | C05 | C06 | 119.1° | 119.9° |
| C05 | C04 | H10 | 120.8° | 120.0° |
| C04 | C05 | H11 | 120.4° | 120.0° |
| C20 | C06 | C05 | 123.3° | 120.0° |
| C20 | C06 | S07 | 121.0° | 120.0° |
| C06 | C20 | H5 | 121.1° | 120.0° |
| C18 | C17 | C16 | 119.1° | 119.8° |
| C17 | C18 | C12 | 120.4° | 120.6° |
| C18 | C17 | H4 | 120.4° | 120.1° |
| C17 | C18 | H17 | 119.8° | 119.7° |
| C17 | C16 | C15 | 120.8° | 119.7° |
| C16 | C17 | H4 | 120.5° | 120.1° |
| C17 | C16 | H16 | 119.6° | 120.1° |
| C18 | C12 | C11 | 118.1° | 117.6° |
| C18 | C12 | C13 | 121.3° | 119.5° |
| C12 | C18 | H17 | 119.8° | 119.7° |
| C16 | C15 | C13 | 120.5° | 120.5° |
| C16 | C15 | H3 | 119.7° | 119.7° |
| C15 | C16 | H16 | 119.6° | 120.2° |
| C05 | C06 | S07 | 115.7° | 120.0° |
| C06 | C05 | H11 | 120.5° | 120.0° |
| C06 | S07 | O08 | 109.8° | 106.4° |
| C06 | S07 | N09 | 104.2° | 107.2° |
| C06 | S07 | O19 | 109.2° | 106.4° |
| C11 | C12 | C13 | 120.7° | 122.9° |
| C12 | C11 | C10 | 109.0° | 110.9° |
| C12 | C11 | H12 | 109.6° | 109.2° |
| C12 | C11 | H13 | 109.6° | 109.1° |
| C12 | C13 | C15 | 117.9° | 119.8° |
| C12 | C13 | C14 | 122.1° | 122.4° |
| C15 | C13 | C14 | 120.0° | 117.8° |
| C13 | C15 | H3 | 119.7° | 119.7° |
| C11 | C10 | N09 | 110.2° | 107.9° |
| C11 | C10 | H1 | 109.3° | 109.7° |
| C11 | C10 | H2 | 109.3° | 109.8° |
| C10 | C11 | H12 | 109.6° | 109.2° |
| C10 | C11 | H13 | 109.6° | 109.2° |
| C13 | C14 | N09 | 115.9° | 109.6° |
| C13 | C14 | H14 | 107.8° | 109.5° |
| C13 | C14 | H15 | 107.9° | 109.4° |
| C14 | N09 | S07 | 125.7° | 121.3° |
| C14 | N09 | C10 | 113.1° | 117.3° |
| N09 | C14 | H14 | 107.8° | 109.4° |
| N09 | C14 | H15 | 107.8° | 109.4° |
| O08 | S07 | N09 | 115.0° | 106.4° |
| O08 | S07 | O19 | 104.0° | 123.2° |
| N09 | S07 | O19 | 114.5° | 106.4° |
| S07 | N09 | C10 | 119.6° | 121.3° |
| N09 | C10 | H1 | 109.3° | 109.8° |
| N09 | C10 | H2 | 109.3° | 109.8° |
| H1 | C10 | H2 | 109.5° | 109.8° |
| H7 | C02 | H8 | 109.5° | 109.4° |
| H7 | C02 | H9 | 109.5° | 109.5° |
| H8 | C02 | H9 | 109.4° | 109.5° |
| H12 | C11 | H13 | 109.5° | 109.2° |
| H14 | C14 | H15 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C03 | C21 | C04 | 178.7° | 180.0° |
| C02 | C03 | C21 | C20 | 179.6° | 180.0° |
| C02 | C03 | C04 | C05 | 179.4° | 180.0° |
| C02 | C03 | C21 | H6 | 0.4° | 0.0° |
| C03 | C02 | H7 | H8 | 120.0° | 119.9° |
| C03 | C02 | H7 | H9 | 120.0° | 120.0° |
| C03 | C02 | H8 | H9 | 120.0° | 120.0° |
| C02 | C03 | C04 | H10 | 0.6° | 0.0° |
| C03 | C21 | C20 | H6 | 180.0° | 180.0° |
| C21 | C03 | C04 | C05 | 0.6° | 0.0° |
| C03 | C21 | C20 | C06 | 0.1° | 0.0° |
| C03 | C21 | C20 | H5 | 179.9° | 179.8° |
| C21 | C03 | C02 | H7 | 90.7° | 90.0° |
| C21 | C03 | C02 | H8 | 149.3° | 150.0° |
| C21 | C03 | C02 | H9 | 29.3° | 30.0° |
| C21 | C03 | C04 | H10 | 179.4° | 179.9° |
| C04 | C03 | C21 | C20 | 0.8° | 0.0° |
| C03 | C04 | C05 | H10 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.5° | 0.0° |
| C04 | C03 | C21 | H6 | 179.2° | 180.0° |
| C04 | C03 | C02 | H7 | 90.5° | 90.0° |
| C04 | C03 | C02 | H8 | 29.5° | 30.0° |
| C04 | C03 | C02 | H9 | 149.5° | 150.0° |
| C03 | C04 | C05 | H11 | 179.5° | 180.0° |
| C21 | C20 | C06 | H5 | 180.0° | 179.7° |
| C21 | C20 | C06 | C05 | 1.2° | 0.0° |
| C21 | C20 | C06 | S07 | 179.3° | 179.7° |
| C04 | C05 | C06 | C20 | 1.5° | 0.0° |
| C04 | C05 | C06 | H11 | 180.0° | 180.0° |
| C04 | C05 | C06 | S07 | 179.0° | 179.7° |
| C20 | C06 | C05 | S07 | 179.5° | 179.7° |
| C20 | C06 | S07 | O08 | 39.8° | 156.4° |
| C20 | C06 | S07 | N09 | 84.0° | 90.0° |
| C20 | C06 | S07 | O19 | 153.3° | 23.5° |
| C06 | C20 | C21 | H6 | 179.9° | 180.0° |
| C20 | C06 | C05 | H11 | 178.6° | 180.0° |
| C18 | C17 | C16 | H4 | 180.0° | 179.9° |
| C17 | C18 | C12 | H17 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.9° | 0.4° |
| C17 | C18 | C12 | C11 | 179.4° | 179.6° |
| C17 | C18 | C12 | C13 | 0.4° | 0.3° |
| C18 | C17 | C16 | H16 | 179.1° | 179.8° |
| C16 | C17 | C18 | C12 | 0.1° | 0.1° |
| C17 | C16 | C15 | H16 | 180.0° | 179.9° |
| C17 | C16 | C15 | C13 | 1.1° | 0.2° |
| C17 | C16 | C15 | H3 | 178.9° | 179.8° |
| C16 | C17 | C18 | H17 | 179.9° | 179.9° |
| C18 | C12 | C11 | C13 | 178.9° | 179.9° |
| C18 | C12 | C13 | C15 | 0.3° | 0.5° |
| C18 | C12 | C11 | C10 | 153.4° | 160.4° |
| C18 | C12 | C13 | C14 | 180.0° | 179.3° |
| C12 | C18 | C17 | H4 | 179.9° | 180.0° |
| C18 | C12 | C11 | H12 | 86.7° | 40.0° |
| C18 | C12 | C11 | H13 | 33.4° | 79.3° |
| C16 | C15 | C13 | C12 | 0.5° | 0.2° |
| C16 | C15 | C13 | H3 | 180.0° | 180.0° |
| C16 | C15 | C13 | C14 | 179.2° | 179.6° |
| C15 | C16 | C17 | H4 | 179.1° | 179.8° |
| C05 | C06 | S07 | O08 | 139.8° | 23.3° |
| C05 | C06 | S07 | N09 | 96.5° | 90.3° |
| C05 | C06 | S07 | O19 | 26.3° | 156.2° |
| C05 | C06 | C20 | H5 | 178.7° | 179.7° |
| C06 | C05 | C04 | H10 | 179.5° | 180.0° |
| C06 | S07 | N09 | C14 | 99.7° | 90.0° |
| C06 | S07 | O08 | N09 | 117.2° | 114.1° |
| C06 | S07 | O08 | O19 | 116.8° | 123.0° |
| C06 | S07 | N09 | O19 | 119.3° | 113.5° |
| C06 | S07 | N09 | C10 | 64.9° | 90.0° |
| S07 | C06 | C20 | H5 | 0.8° | 0.0° |
| S07 | C06 | C05 | H11 | 1.0° | 0.3° |
| C11 | C12 | C13 | C15 | 179.2° | 179.4° |
| C12 | C11 | C10 | H12 | 119.9° | 120.3° |
| C12 | C11 | C10 | H13 | 119.9° | 120.3° |
| C11 | C12 | C13 | C14 | 1.1° | 0.8° |
| C12 | C11 | C10 | N09 | 55.5° | 47.4° |
| C12 | C11 | C10 | H1 | 175.6° | 167.0° |
| C12 | C11 | C10 | H2 | 64.6° | 72.2° |
| C12 | C11 | H12 | H13 | 120.2° | 119.3° |
| C11 | C12 | C18 | H17 | 0.6° | 0.4° |
| C12 | C13 | C15 | C14 | 179.7° | 179.8° |
| C13 | C12 | C11 | C10 | 25.6° | 19.7° |
| C12 | C13 | C14 | N09 | 0.9° | 11.2° |
| C12 | C13 | C15 | H3 | 179.5° | 179.7° |
| C13 | C12 | C11 | H12 | 94.4° | 140.1° |
| C13 | C12 | C11 | H13 | 145.5° | 100.6° |
| C12 | C13 | C14 | H14 | 120.0° | 108.9° |
| C12 | C13 | C14 | H15 | 121.9° | 131.2° |
| C13 | C12 | C18 | H17 | 179.5° | 179.7° |
| C15 | C13 | C14 | N09 | 178.8° | 169.0° |
| C15 | C13 | C14 | H14 | 60.3° | 70.9° |
| C15 | C13 | C14 | H15 | 57.8° | 49.0° |
| C13 | C15 | C16 | H16 | 178.9° | 180.0° |
| C11 | C10 | N09 | C14 | 60.2° | 64.4° |
| C11 | C10 | N09 | S07 | 106.3° | 115.7° |
| C11 | C10 | N09 | H1 | 120.1° | 119.6° |
| C11 | C10 | N09 | H2 | 120.1° | 119.7° |
| C11 | C10 | H1 | H2 | 119.7° | 120.8° |
| C10 | C11 | H12 | H13 | 120.2° | 119.4° |
| C13 | C14 | N09 | H14 | 120.9° | 120.1° |
| C13 | C14 | N09 | H15 | 121.0° | 120.0° |
| C13 | C14 | N09 | S07 | 133.2° | 135.7° |
| C13 | C14 | N09 | C10 | 32.3° | 44.4° |
| C14 | C13 | C15 | H3 | 0.8° | 0.5° |
| C13 | C14 | H14 | H15 | 117.1° | 119.9° |
| C14 | N09 | S07 | O08 | 20.6° | 23.5° |
| C14 | N09 | S07 | C10 | 164.6° | 180.0° |
| C14 | N09 | S07 | O19 | 141.0° | 156.4° |
| C14 | N09 | C10 | H1 | 179.7° | 176.1° |
| C14 | N09 | C10 | H2 | 59.9° | 55.3° |
| N09 | C14 | H14 | H15 | 117.1° | 119.9° |
| O08 | S07 | N09 | O19 | 120.4° | 132.9° |
| O08 | S07 | N09 | C10 | 174.8° | 156.5° |
| S07 | N09 | C10 | H1 | 13.8° | 3.9° |
| S07 | N09 | C10 | H2 | 133.6° | 124.7° |
| S07 | N09 | C14 | H14 | 105.9° | 104.3° |
| S07 | N09 | C14 | H15 | 12.2° | 15.6° |
| O19 | S07 | N09 | C10 | 54.3° | 23.5° |
| N09 | C10 | H1 | H2 | 119.6° | 120.7° |
| N09 | C10 | C11 | H12 | 64.4° | 167.7° |
| N09 | C10 | C11 | H13 | 175.4° | 72.9° |
| C10 | N09 | C14 | H14 | 88.6° | 75.7° |
| C10 | N09 | C14 | H15 | 153.3° | 164.4° |
| H1 | C10 | C11 | H12 | 55.7° | 72.7° |
| H1 | C10 | C11 | H13 | 64.5° | 46.7° |
| H2 | C10 | C11 | H12 | 175.5° | 48.1° |
| H2 | C10 | C11 | H13 | 55.3° | 167.5° |
| H3 | C15 | C16 | H16 | 1.1° | 0.0° |
| H4 | C17 | C16 | H16 | 0.9° | 0.1° |
| H4 | C17 | C18 | H17 | 0.1° | 0.0° |
| H5 | C20 | C21 | H6 | 0.1° | 0.3° |
| H7 | C02 | H8 | H9 | 120.0° | 120.0° |
| H10 | C04 | C05 | H11 | 0.5° | 0.0° |
