UHQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C12 | sing | 1.47Å | 1.52Å | |
| C12 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C09 | sing | 1.38Å | 1.38Å | Aromatic |
| C09 | S07 | sing | 1.76Å | 1.81Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C18 | N06 | sing | 1.47Å | 1.52Å | |
| S07 | O08 | doub | 1.42Å | 1.46Å | |
| S07 | N06 | sing | 1.66Å | 1.70Å | |
| S07 | O17 | doub | 1.42Å | 1.46Å | |
| C19 | C03 | sing | 1.53Å | 1.46Å | |
| N06 | C05 | sing | 1.47Å | 1.52Å | |
| C03 | N02 | sing | 1.47Å | 1.46Å | |
| C03 | C04 | sing | 1.53Å | 1.46Å | |
| C05 | C04 | sing | 1.53Å | 1.52Å | |
| N02 | C20 | sing | 1.47Å | 1.45Å | |
| N02 | C01 | sing | 1.47Å | 1.45Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C01 | H10 | sing | 1.09Å | 1.10Å | |
| C01 | H11 | sing | 1.09Å | 1.10Å | |
| C03 | H12 | sing | 1.09Å | 1.10Å | |
| C04 | H13 | sing | 1.09Å | 1.10Å | |
| C04 | H14 | sing | 1.09Å | 1.10Å | |
| C05 | H15 | sing | 1.09Å | 1.10Å | |
| C05 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H18 | sing | 1.08Å | 1.08Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C15 | O1 | doub | 1.21Å | 1.43Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C12 | C11 | 121.4° | 120.1° |
| C15 | C12 | C13 | 117.4° | 120.2° |
| C12 | C15 | H3 | 121.5° | 119.9° |
| C12 | C15 | O1 | 117.0° | 120.0° |
| C11 | C12 | C13 | 121.2° | 119.7° |
| C12 | C11 | C10 | 119.1° | 119.8° |
| C12 | C11 | H17 | 120.4° | 120.1° |
| C12 | C13 | C14 | 119.6° | 119.8° |
| C12 | C13 | H2 | 120.2° | 120.1° |
| C11 | C10 | C09 | 119.4° | 120.2° |
| C11 | C10 | H1 | 120.3° | 119.9° |
| C10 | C11 | H17 | 120.4° | 120.1° |
| C13 | C14 | C09 | 119.9° | 120.2° |
| C14 | C13 | H2 | 120.2° | 120.1° |
| C13 | C14 | H18 | 120.1° | 119.9° |
| C10 | C09 | C14 | 120.9° | 120.4° |
| C10 | C09 | S07 | 122.4° | 119.8° |
| C09 | C10 | H1 | 120.3° | 120.0° |
| C14 | C09 | S07 | 116.6° | 119.8° |
| C09 | C14 | H18 | 120.1° | 119.9° |
| C09 | S07 | O08 | 113.6° | 106.4° |
| C09 | S07 | N06 | 106.2° | 107.2° |
| C09 | S07 | O17 | 111.2° | 106.4° |
| C19 | C18 | N06 | 113.1° | 108.8° |
| C18 | C19 | C03 | 115.5° | 109.3° |
| C19 | C18 | H19 | 108.6° | 109.5° |
| C19 | C18 | H20 | 108.6° | 109.6° |
| C18 | C19 | H21 | 107.9° | 109.5° |
| C18 | C19 | H22 | 108.0° | 109.5° |
| C18 | N06 | S07 | 120.0° | 120.6° |
| C18 | N06 | C05 | 108.4° | 118.7° |
| N06 | C18 | H19 | 108.6° | 109.6° |
| N06 | C18 | H20 | 108.5° | 109.6° |
| O08 | S07 | N06 | 113.1° | 106.4° |
| O08 | S07 | O17 | 101.9° | 123.1° |
| N06 | S07 | O17 | 111.0° | 106.4° |
| S07 | N06 | C05 | 118.7° | 120.7° |
| C19 | C03 | N02 | 110.3° | 109.4° |
| C19 | C03 | C04 | 115.8° | 109.6° |
| C19 | C03 | H12 | 106.9° | 109.5° |
| C03 | C19 | H21 | 107.9° | 109.5° |
| C03 | C19 | H22 | 107.9° | 109.5° |
| N06 | C05 | C04 | 113.0° | 108.8° |
| N06 | C05 | H15 | 108.6° | 109.6° |
| N06 | C05 | H16 | 108.6° | 109.7° |
| N02 | C03 | C04 | 109.7° | 109.4° |
| C03 | N02 | C20 | 110.6° | 111.0° |
| C03 | N02 | C01 | 111.2° | 111.0° |
| N02 | C03 | H12 | 106.8° | 109.4° |
| C03 | C04 | C05 | 114.5° | 109.3° |
| C04 | C03 | H12 | 106.9° | 109.5° |
| C03 | C04 | H13 | 108.2° | 109.6° |
| C03 | C04 | H14 | 108.2° | 109.5° |
| C05 | C04 | H13 | 108.2° | 109.5° |
| C05 | C04 | H14 | 108.2° | 109.5° |
| C04 | C05 | H15 | 108.6° | 109.6° |
| C04 | C05 | H16 | 108.6° | 109.6° |
| C20 | N02 | C01 | 110.3° | 111.0° |
| N02 | C20 | H6 | 109.5° | 109.5° |
| N02 | C20 | H7 | 109.5° | 109.5° |
| N02 | C20 | H8 | 109.5° | 109.4° |
| N02 | C01 | H9 | 109.5° | 109.4° |
| N02 | C01 | H10 | 109.5° | 109.5° |
| N02 | C01 | H11 | 109.5° | 109.4° |
| H3 | C15 | O1 | 121.5° | 120.1° |
| H6 | C20 | H7 | 109.5° | 109.5° |
| H6 | C20 | H8 | 109.5° | 109.5° |
| H7 | C20 | H8 | 109.5° | 109.5° |
| H9 | C01 | H10 | 109.5° | 109.5° |
| H9 | C01 | H11 | 109.4° | 109.5° |
| H10 | C01 | H11 | 109.5° | 109.5° |
| H13 | C04 | H14 | 109.5° | 109.5° |
| H15 | C05 | H16 | 109.5° | 109.5° |
| H19 | C18 | H20 | 109.5° | 109.7° |
| H21 | C19 | H22 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C12 | C11 | C13 | 179.6° | 180.0° |
| C15 | C12 | C11 | C10 | 179.8° | 180.0° |
| C15 | C12 | C13 | C14 | 179.8° | 179.8° |
| C15 | C12 | C13 | H2 | 0.1° | 0.3° |
| C12 | C15 | H3 | O1 | 180.0° | 180.0° |
| C15 | C12 | C11 | H17 | 0.2° | 0.0° |
| C12 | C11 | C10 | H17 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.2° | 0.2° |
| C12 | C11 | C10 | C09 | 0.9° | 0.0° |
| C12 | C11 | C10 | H1 | 179.1° | 179.8° |
| C11 | C12 | C13 | H2 | 179.8° | 179.8° |
| C11 | C12 | C15 | H3 | 155.2° | 180.0° |
| C11 | C12 | C15 | O1 | 24.8° | 0.0° |
| C13 | C12 | C11 | C10 | 0.6° | 0.0° |
| C12 | C13 | C14 | H2 | 180.0° | 179.5° |
| C12 | C13 | C14 | C09 | 0.3° | 0.5° |
| C13 | C12 | C15 | H3 | 25.1° | 0.0° |
| C13 | C12 | C11 | H17 | 179.5° | 180.0° |
| C12 | C13 | C14 | H18 | 179.7° | 180.0° |
| C13 | C12 | C15 | O1 | 154.9° | 180.0° |
| C11 | C10 | C09 | H1 | 180.0° | 179.8° |
| C11 | C10 | C09 | C14 | 1.0° | 0.2° |
| C11 | C10 | C09 | S07 | 180.0° | 179.8° |
| C13 | C14 | C09 | C10 | 0.7° | 0.5° |
| C13 | C14 | C09 | H18 | 180.0° | 179.5° |
| C13 | C14 | C09 | S07 | 179.7° | 179.5° |
| C10 | C09 | C14 | S07 | 179.0° | 180.0° |
| C10 | C09 | S07 | O08 | 28.5° | 156.5° |
| C10 | C09 | S07 | N06 | 96.4° | 90.0° |
| C10 | C09 | S07 | O17 | 142.7° | 23.5° |
| C09 | C10 | C11 | H17 | 179.1° | 180.0° |
| C10 | C09 | C14 | H18 | 179.3° | 180.0° |
| C14 | C09 | S07 | O08 | 152.6° | 23.5° |
| C14 | C09 | S07 | N06 | 82.6° | 90.0° |
| C14 | C09 | S07 | O17 | 38.3° | 156.5° |
| C14 | C09 | C10 | H1 | 179.0° | 180.0° |
| C09 | C14 | C13 | H2 | 179.7° | 180.0° |
| C09 | S07 | N06 | C18 | 50.0° | 90.0° |
| C09 | S07 | O08 | N06 | 121.1° | 114.1° |
| C09 | S07 | O08 | O17 | 119.7° | 123.0° |
| C09 | S07 | N06 | O17 | 121.0° | 113.6° |
| C09 | S07 | N06 | C05 | 87.0° | 90.0° |
| S07 | C09 | C10 | H1 | 0.1° | 0.0° |
| S07 | C09 | C14 | H18 | 0.3° | 0.0° |
| C19 | C18 | N06 | H19 | 120.5° | 119.8° |
| C19 | C18 | N06 | H20 | 120.5° | 119.8° |
| C19 | C18 | N06 | S07 | 166.3° | 126.4° |
| C18 | C19 | C03 | H21 | 120.9° | 119.9° |
| C18 | C19 | C03 | H22 | 120.9° | 119.9° |
| C19 | C18 | N06 | C05 | 52.8° | 53.6° |
| C18 | C19 | C03 | N02 | 166.6° | 178.6° |
| C18 | C19 | C03 | C04 | 41.3° | 61.4° |
| C18 | C19 | C03 | H12 | 77.7° | 58.7° |
| C19 | C18 | H19 | H20 | 118.4° | 120.3° |
| C18 | C19 | H21 | H22 | 117.3° | 120.1° |
| C18 | N06 | S07 | O08 | 75.3° | 23.6° |
| C18 | N06 | S07 | C05 | 137.0° | 180.0° |
| C18 | N06 | S07 | O17 | 170.9° | 156.4° |
| N06 | C18 | C19 | C03 | 47.2° | 54.6° |
| C18 | N06 | C05 | C04 | 54.9° | 53.6° |
| C18 | N06 | C05 | H15 | 175.4° | 66.2° |
| C18 | N06 | C05 | H16 | 65.7° | 173.5° |
| N06 | C18 | H19 | H20 | 118.3° | 120.4° |
| N06 | C18 | C19 | H21 | 168.1° | 65.3° |
| N06 | C18 | C19 | H22 | 73.7° | 174.6° |
| O08 | S07 | N06 | O17 | 113.8° | 132.9° |
| O08 | S07 | N06 | C05 | 147.7° | 156.4° |
| S07 | N06 | C05 | C04 | 163.6° | 126.4° |
| S07 | N06 | C05 | H15 | 43.1° | 113.7° |
| S07 | N06 | C05 | H16 | 75.9° | 6.5° |
| S07 | N06 | C18 | H19 | 45.8° | 6.7° |
| S07 | N06 | C18 | H20 | 73.1° | 113.8° |
| O17 | S07 | N06 | C05 | 33.9° | 23.6° |
| C19 | C03 | N02 | C04 | 128.6° | 120.1° |
| C19 | C03 | N02 | H12 | 115.8° | 119.9° |
| C19 | C03 | C04 | H12 | 118.9° | 120.1° |
| C19 | C03 | C04 | C05 | 42.9° | 61.4° |
| C19 | C03 | N02 | C20 | 177.2° | 64.9° |
| C19 | C03 | N02 | C01 | 59.9° | 59.0° |
| C19 | C03 | C04 | H13 | 163.6° | 178.7° |
| C19 | C03 | C04 | H14 | 77.8° | 58.5° |
| C03 | C19 | C18 | H19 | 167.7° | 174.4° |
| C03 | C19 | C18 | H20 | 73.3° | 65.2° |
| C03 | C19 | H21 | H22 | 117.2° | 120.2° |
| N06 | C05 | C04 | C03 | 50.9° | 54.6° |
| N06 | C05 | C04 | H15 | 120.5° | 119.9° |
| N06 | C05 | C04 | H16 | 120.5° | 119.9° |
| N06 | C05 | C04 | H13 | 171.7° | 174.7° |
| N06 | C05 | C04 | H14 | 69.8° | 65.3° |
| N06 | C05 | H15 | H16 | 118.4° | 120.4° |
| C05 | N06 | C18 | H19 | 173.3° | 173.4° |
| C05 | N06 | C18 | H20 | 67.8° | 66.2° |
| N02 | C03 | C04 | H12 | 115.5° | 119.9° |
| N02 | C03 | C04 | C05 | 168.4° | 178.6° |
| C03 | N02 | C20 | C01 | 123.5° | 124.0° |
| C03 | N02 | C20 | H6 | 180.0° | 60.0° |
| C03 | N02 | C20 | H7 | 60.0° | 180.0° |
| C03 | N02 | C20 | H8 | 60.0° | 60.0° |
| C03 | N02 | C01 | H9 | 180.0° | 60.0° |
| C03 | N02 | C01 | H10 | 60.0° | 180.0° |
| C03 | N02 | C01 | H11 | 60.0° | 60.0° |
| N02 | C03 | C04 | H13 | 70.8° | 58.7° |
| N02 | C03 | C04 | H14 | 47.7° | 61.5° |
| N02 | C03 | C19 | H21 | 72.6° | 61.5° |
| N02 | C03 | C19 | H22 | 45.7° | 58.7° |
| C03 | C04 | C05 | H13 | 120.7° | 120.0° |
| C03 | C04 | C05 | H14 | 120.7° | 119.9° |
| C04 | C03 | N02 | C20 | 54.1° | 175.0° |
| C04 | C03 | N02 | C01 | 68.8° | 61.1° |
| C03 | C04 | H13 | H14 | 117.8° | 120.1° |
| C03 | C04 | C05 | H15 | 171.4° | 65.2° |
| C03 | C04 | C05 | H16 | 69.6° | 174.6° |
| C04 | C03 | C19 | H21 | 162.1° | 58.5° |
| C04 | C03 | C19 | H22 | 79.6° | 178.7° |
| C05 | C04 | C03 | H12 | 76.0° | 58.7° |
| C05 | C04 | H13 | H14 | 117.7° | 120.0° |
| C04 | C05 | H15 | H16 | 118.4° | 120.2° |
| N02 | C20 | H6 | H7 | 120.0° | 120.0° |
| N02 | C20 | H6 | H8 | 120.0° | 119.9° |
| N02 | C20 | H7 | H8 | 120.0° | 119.9° |
| C20 | N02 | C01 | H9 | 56.9° | 176.1° |
| C20 | N02 | C01 | H10 | 176.9° | 56.0° |
| C20 | N02 | C01 | H11 | 63.1° | 64.0° |
| C20 | N02 | C03 | H12 | 61.4° | 55.0° |
| C01 | N02 | C20 | H6 | 56.6° | 64.0° |
| C01 | N02 | C20 | H7 | 63.5° | 56.1° |
| C01 | N02 | C20 | H8 | 176.6° | 176.0° |
| N02 | C01 | H9 | H10 | 120.0° | 120.0° |
| N02 | C01 | H9 | H11 | 120.0° | 119.9° |
| N02 | C01 | H10 | H11 | 120.0° | 119.9° |
| C01 | N02 | C03 | H12 | 175.6° | 179.0° |
| H1 | C10 | C11 | H17 | 0.9° | 0.2° |
| H2 | C13 | C14 | H18 | 0.3° | 0.5° |
| H6 | C20 | H7 | H8 | 120.0° | 120.1° |
| H9 | C01 | H10 | H11 | 120.0° | 120.1° |
| H12 | C03 | C04 | H13 | 44.7° | 61.3° |
| H12 | C03 | C04 | H14 | 163.2° | 178.6° |
| H12 | C03 | C19 | H21 | 43.2° | 178.6° |
| H12 | C03 | C19 | H22 | 161.4° | 61.2° |
| H13 | C04 | C05 | H15 | 67.8° | 54.8° |
| H13 | C04 | C05 | H16 | 51.1° | 65.4° |
| H14 | C04 | C05 | H15 | 50.7° | 174.9° |
| H14 | C04 | C05 | H16 | 169.7° | 54.7° |
| H19 | C18 | C19 | H21 | 71.4° | 54.5° |
| H19 | C18 | C19 | H22 | 46.9° | 65.6° |
| H20 | C18 | C19 | H21 | 47.6° | 174.9° |
| H20 | C18 | C19 | H22 | 165.8° | 54.8° |
