UQW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C12 | sing | 1.38Å | 1.37Å | Aromatic |
| N2 | C11 | sing | 1.37Å | 1.37Å | Aromatic |
| C17 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.41Å | 1.41Å | Aromatic |
| C11 | C10 | doub | 1.34Å | 1.37Å | Aromatic |
| C16 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C10 | sing | 1.47Å | 1.44Å | Aromatic |
| C13 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.51Å | 1.50Å | |
| C15 | C14 | sing | 1.37Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C8 | N1 | sing | 1.47Å | 1.45Å | |
| O2 | C7 | doub | 1.21Å | 1.23Å | |
| N1 | C7 | sing | 1.35Å | 1.32Å | |
| C7 | C4 | sing | 1.51Å | 1.53Å | |
| C6 | C5 | sing | 1.53Å | 1.51Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | O1 | sing | 1.45Å | 1.45Å | |
| O1 | C3 | sing | 1.35Å | 1.35Å | |
| O3 | C3 | doub | 1.22Å | 1.20Å | |
| C3 | C2 | sing | 1.47Å | 1.52Å | |
| C2 | C1 | doub | 1.33Å | 1.52Å | |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.08Å | 1.08Å | |
| N2 | H20 | sing | 0.97Å | 1.00Å | |
| C15 | H21 | sing | 1.08Å | 1.08Å | |
| C16 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | N2 | C11 | 108.8° | 109.9° |
| N2 | C12 | C17 | 130.0° | 133.5° |
| N2 | C12 | C13 | 107.7° | 107.2° |
| C12 | N2 | H20 | 125.6° | 125.1° |
| N2 | C11 | C10 | 110.5° | 109.9° |
| N2 | C11 | H19 | 124.8° | 125.0° |
| C11 | N2 | H20 | 125.6° | 125.1° |
| C12 | C17 | C16 | 117.0° | 119.8° |
| C17 | C12 | C13 | 122.2° | 119.4° |
| C12 | C17 | H2 | 121.5° | 120.1° |
| C17 | C16 | C15 | 121.9° | 120.7° |
| C16 | C17 | H2 | 121.5° | 120.1° |
| C17 | C16 | H22 | 119.1° | 119.7° |
| C12 | C13 | C10 | 106.7° | 106.1° |
| C12 | C13 | C14 | 119.1° | 119.9° |
| C11 | C10 | C13 | 106.2° | 107.0° |
| C11 | C10 | C9 | 127.4° | 126.5° |
| C10 | C11 | H19 | 124.7° | 125.0° |
| C16 | C15 | C14 | 121.1° | 120.5° |
| C16 | C15 | H21 | 119.4° | 119.8° |
| C15 | C16 | H22 | 119.1° | 119.6° |
| C10 | C13 | C14 | 134.2° | 134.0° |
| C13 | C10 | C9 | 126.4° | 126.5° |
| C13 | C14 | C15 | 118.7° | 119.7° |
| C13 | C14 | H1 | 120.7° | 120.2° |
| C10 | C9 | C8 | 112.7° | 109.5° |
| C10 | C9 | H17 | 108.6° | 109.5° |
| C10 | C9 | H18 | 108.6° | 109.4° |
| C15 | C14 | H1 | 120.7° | 120.1° |
| C14 | C15 | H21 | 119.5° | 119.7° |
| C9 | C8 | N1 | 112.1° | 109.5° |
| C9 | C8 | H15 | 108.8° | 109.5° |
| C9 | C8 | H16 | 108.8° | 109.5° |
| C8 | C9 | H17 | 108.7° | 109.5° |
| C8 | C9 | H18 | 108.6° | 109.5° |
| C8 | N1 | C7 | 122.9° | 120.0° |
| C8 | N1 | H14 | 118.6° | 120.0° |
| N1 | C8 | H15 | 108.8° | 109.5° |
| N1 | C8 | H16 | 108.8° | 109.4° |
| O2 | C7 | N1 | 121.9° | 120.0° |
| O2 | C7 | C4 | 120.2° | 120.0° |
| N1 | C7 | C4 | 117.9° | 120.0° |
| C7 | N1 | H14 | 118.6° | 120.0° |
| C7 | C4 | C5 | 114.1° | 109.5° |
| C7 | C4 | O1 | 112.5° | 109.5° |
| C7 | C4 | H8 | 108.1° | 109.4° |
| C6 | C5 | C4 | 114.7° | 109.4° |
| C6 | C5 | H9 | 108.1° | 109.5° |
| C6 | C5 | H10 | 108.2° | 109.5° |
| C5 | C6 | H11 | 109.5° | 109.4° |
| C5 | C6 | H12 | 109.5° | 109.5° |
| C5 | C6 | H13 | 109.5° | 109.5° |
| C5 | C4 | O1 | 104.6° | 109.5° |
| C5 | C4 | H8 | 108.2° | 109.5° |
| C4 | C5 | H9 | 108.1° | 109.5° |
| C4 | C5 | H10 | 108.1° | 109.5° |
| C4 | O1 | C3 | 120.8° | 117.0° |
| O1 | C4 | H8 | 109.1° | 109.5° |
| O1 | C3 | O3 | 118.0° | 119.9° |
| O1 | C3 | C2 | 115.6° | 120.0° |
| O3 | C3 | C2 | 126.5° | 120.0° |
| C3 | C2 | C1 | 115.6° | 120.0° |
| C3 | C2 | H6 | 122.2° | 120.0° |
| C2 | C1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H4 | 120.0° | 120.0° |
| C1 | C2 | H6 | 122.2° | 120.0° |
| H3 | C1 | H4 | 120.0° | 120.1° |
| H9 | C5 | H10 | 109.5° | 109.5° |
| H11 | C6 | H12 | 109.4° | 109.5° |
| H11 | C6 | H13 | 109.5° | 109.5° |
| H12 | C6 | H13 | 109.5° | 109.5° |
| H15 | C8 | H16 | 109.5° | 109.4° |
| H17 | C9 | H18 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | N2 | C11 | H20 | 180.0° | 179.6° |
| N2 | C12 | C17 | C13 | 180.0° | 179.7° |
| N2 | C12 | C17 | C16 | 179.8° | 179.7° |
| C12 | N2 | C11 | C10 | 0.0° | 0.5° |
| N2 | C12 | C13 | C10 | 0.0° | 0.3° |
| N2 | C12 | C13 | C14 | 179.9° | 179.8° |
| N2 | C12 | C17 | H2 | 0.1° | 0.3° |
| C12 | N2 | C11 | H19 | 180.0° | 179.8° |
| C11 | N2 | C12 | C17 | 180.0° | 179.9° |
| C11 | N2 | C12 | C13 | 0.0° | 0.4° |
| N2 | C11 | C10 | H19 | 180.0° | 179.7° |
| N2 | C11 | C10 | C13 | 0.0° | 0.3° |
| N2 | C11 | C10 | C9 | 179.5° | 179.7° |
| C12 | C17 | C16 | H2 | 180.0° | 180.0° |
| C12 | C17 | C16 | C15 | 0.3° | 0.0° |
| C17 | C12 | C13 | C10 | 180.0° | 180.0° |
| C17 | C12 | C13 | C14 | 0.1° | 0.0° |
| C17 | C12 | N2 | H20 | 0.0° | 0.3° |
| C12 | C17 | C16 | H22 | 179.6° | 180.0° |
| C16 | C17 | C12 | C13 | 0.2° | 0.0° |
| C17 | C16 | C15 | H22 | 180.0° | 179.9° |
| C17 | C16 | C15 | C14 | 0.3° | 0.0° |
| C17 | C16 | C15 | H21 | 179.8° | 179.9° |
| C12 | C13 | C10 | C11 | 0.0° | 0.0° |
| C12 | C13 | C10 | C14 | 179.9° | 179.9° |
| C12 | C13 | C10 | C9 | 179.5° | 179.9° |
| C12 | C13 | C14 | C15 | 0.2° | 0.0° |
| C12 | C13 | C14 | H1 | 179.8° | 179.9° |
| C13 | C12 | C17 | H2 | 179.9° | 180.0° |
| C13 | C12 | N2 | H20 | 180.0° | 180.0° |
| C11 | C10 | C13 | C9 | 179.6° | 180.0° |
| C11 | C10 | C13 | C14 | 179.9° | 179.9° |
| C11 | C10 | C9 | C8 | 40.4° | 95.0° |
| C11 | C10 | C9 | H17 | 80.1° | 145.0° |
| C11 | C10 | C9 | H18 | 160.9° | 25.1° |
| C10 | C11 | N2 | H20 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.0° | 0.0° |
| C16 | C15 | C14 | H21 | 180.0° | 179.9° |
| C16 | C15 | C14 | H1 | 180.0° | 179.9° |
| C15 | C16 | C17 | H2 | 179.7° | 180.0° |
| C10 | C13 | C14 | C15 | 179.9° | 180.0° |
| C13 | C10 | C9 | C8 | 139.1° | 85.0° |
| C10 | C13 | C14 | H1 | 0.1° | 0.1° |
| C13 | C10 | C9 | H17 | 100.4° | 35.1° |
| C13 | C10 | C9 | H18 | 18.6° | 155.0° |
| C13 | C10 | C11 | H19 | 180.0° | 180.0° |
| C14 | C13 | C10 | C9 | 0.6° | 0.1° |
| C13 | C14 | C15 | H1 | 180.0° | 179.9° |
| C13 | C14 | C15 | H21 | 179.9° | 179.9° |
| C10 | C9 | C8 | H17 | 120.5° | 120.0° |
| C10 | C9 | C8 | H18 | 120.5° | 120.0° |
| C10 | C9 | C8 | N1 | 160.9° | 180.0° |
| C10 | C9 | C8 | H15 | 78.7° | 60.0° |
| C10 | C9 | C8 | H16 | 40.5° | 60.0° |
| C10 | C9 | H17 | H18 | 118.5° | 119.9° |
| C9 | C10 | C11 | H19 | 0.5° | 0.0° |
| C14 | C15 | C16 | H22 | 179.7° | 180.0° |
| C9 | C8 | N1 | H15 | 120.4° | 120.0° |
| C9 | C8 | N1 | H16 | 120.4° | 120.0° |
| C9 | C8 | N1 | C7 | 138.4° | 180.0° |
| C9 | C8 | N1 | H14 | 41.6° | 0.0° |
| C9 | C8 | H15 | H16 | 118.8° | 120.1° |
| C8 | C9 | H17 | H18 | 118.5° | 120.1° |
| C8 | N1 | C7 | O2 | 28.0° | 0.0° |
| C8 | N1 | C7 | H14 | 180.0° | 180.0° |
| C8 | N1 | C7 | C4 | 151.2° | 180.0° |
| N1 | C8 | H15 | H16 | 118.8° | 119.9° |
| N1 | C8 | C9 | H17 | 40.4° | 60.0° |
| N1 | C8 | C9 | H18 | 78.6° | 60.0° |
| O2 | C7 | N1 | C4 | 179.3° | 180.0° |
| O2 | C7 | C4 | C5 | 14.5° | 115.0° |
| O2 | C7 | C4 | O1 | 133.4° | 5.0° |
| O2 | C7 | C4 | H8 | 105.9° | 125.0° |
| O2 | C7 | N1 | H14 | 152.0° | 180.0° |
| N1 | C7 | C4 | C5 | 166.2° | 65.0° |
| N1 | C7 | C4 | O1 | 47.3° | 175.0° |
| N1 | C7 | C4 | H8 | 73.4° | 55.0° |
| C7 | N1 | C8 | H15 | 18.0° | 60.0° |
| C7 | N1 | C8 | H16 | 101.2° | 60.0° |
| C7 | C4 | C5 | C6 | 87.5° | 175.0° |
| C7 | C4 | C5 | O1 | 123.4° | 120.0° |
| C7 | C4 | C5 | H8 | 120.4° | 119.9° |
| C7 | C4 | O1 | H8 | 120.1° | 119.9° |
| C7 | C4 | O1 | C3 | 75.3° | 150.0° |
| C7 | C4 | C5 | H9 | 33.2° | 55.0° |
| C7 | C4 | C5 | H10 | 151.7° | 65.0° |
| C4 | C7 | N1 | H14 | 28.7° | 0.0° |
| C6 | C5 | C4 | H9 | 120.8° | 120.0° |
| C6 | C5 | C4 | H10 | 120.8° | 120.0° |
| C6 | C5 | C4 | O1 | 35.9° | 65.0° |
| C6 | C5 | C4 | H8 | 152.1° | 55.1° |
| C6 | C5 | H9 | H10 | 117.6° | 120.0° |
| C5 | C6 | H11 | H12 | 120.0° | 120.0° |
| C5 | C6 | H11 | H13 | 120.0° | 120.0° |
| C5 | C6 | H12 | H13 | 120.0° | 120.0° |
| C5 | C4 | O1 | H8 | 115.6° | 120.0° |
| C5 | C4 | O1 | C3 | 160.3° | 90.0° |
| C4 | C5 | H9 | H10 | 117.6° | 120.0° |
| C4 | C5 | C6 | H11 | 180.0° | 180.0° |
| C4 | C5 | C6 | H12 | 60.0° | 60.0° |
| C4 | C5 | C6 | H13 | 60.0° | 60.0° |
| C4 | O1 | C3 | O3 | 152.2° | 0.0° |
| C4 | O1 | C3 | C2 | 27.7° | 180.0° |
| O1 | C4 | C5 | H9 | 156.6° | 175.0° |
| O1 | C4 | C5 | H10 | 84.9° | 55.0° |
| O1 | C3 | O3 | C2 | 179.9° | 180.0° |
| O1 | C3 | C2 | C1 | 165.5° | 180.0° |
| O1 | C3 | C2 | H6 | 14.5° | 0.0° |
| C3 | O1 | C4 | H8 | 44.7° | 30.0° |
| O3 | C3 | C2 | C1 | 14.6° | 0.0° |
| O3 | C3 | C2 | H6 | 165.4° | 180.0° |
| C3 | C2 | C1 | H6 | 180.0° | 180.0° |
| C3 | C2 | C1 | H3 | 0.0° | 180.0° |
| C3 | C2 | C1 | H4 | 180.0° | 0.0° |
| C2 | C1 | H3 | H4 | 180.0° | 180.0° |
| H1 | C14 | C15 | H21 | 0.0° | 0.0° |
| H2 | C17 | C16 | H22 | 0.3° | 0.0° |
| H3 | C1 | C2 | H6 | 180.0° | 0.0° |
| H4 | C1 | C2 | H6 | 0.0° | 180.0° |
| H8 | C4 | C5 | H9 | 87.2° | 64.9° |
| H8 | C4 | C5 | H10 | 31.3° | 175.0° |
| H9 | C5 | C6 | H11 | 59.2° | 60.0° |
| H9 | C5 | C6 | H12 | 60.8° | NaN° |
| H9 | C5 | C6 | H13 | 179.2° | 60.0° |
| H10 | C5 | C6 | H11 | 59.2° | 60.0° |
| H10 | C5 | C6 | H12 | 179.2° | 60.0° |
| H10 | C5 | C6 | H13 | 60.8° | 180.0° |
| H11 | C6 | H12 | H13 | 120.0° | 120.0° |
| H14 | N1 | C8 | H15 | 162.0° | 120.0° |
| H14 | N1 | C8 | H16 | 78.8° | 120.0° |
| H15 | C8 | C9 | H17 | 160.8° | 180.0° |
| H15 | C8 | C9 | H18 | 41.8° | 60.0° |
| H16 | C8 | C9 | H17 | 80.0° | 60.0° |
| H16 | C8 | C9 | H18 | 161.0° | 180.0° |
| H19 | C11 | N2 | H20 | 0.0° | 0.3° |
| H21 | C15 | C16 | H22 | 0.2° | 0.1° |
