UW2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | doub | 1.36Å | 1.35Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.40Å | Aromatic |
| C15 | C13 | sing | 1.41Å | 1.40Å | Aromatic |
| O1 | C17 | sing | 1.36Å | 1.36Å | |
| O1 | C18 | sing | 1.43Å | 1.44Å | |
| C17 | N4 | doub | 1.32Å | 1.31Å | Aromatic |
| C20 | C18 | sing | 1.53Å | 1.49Å | |
| C20 | C19 | sing | 1.53Å | 1.50Å | |
| C18 | C19 | sing | 1.53Å | 1.50Å | |
| C13 | C14 | doub | 1.40Å | 1.41Å | Aromatic |
| C13 | C12 | sing | 1.42Å | 1.41Å | Aromatic |
| C14 | C9 | sing | 1.38Å | 1.37Å | Aromatic |
| N4 | C12 | sing | 1.34Å | 1.37Å | Aromatic |
| C12 | C11 | doub | 1.41Å | 1.40Å | Aromatic |
| C9 | C4 | sing | 1.48Å | 1.49Å | |
| C9 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| N5 | C | sing | 1.38Å | 1.32Å | |
| C11 | C10 | sing | 1.36Å | 1.36Å | Aromatic |
| C | C3 | doub | 1.40Å | 1.41Å | Aromatic |
| C | N | sing | 1.33Å | 1.34Å | Aromatic |
| C4 | C3 | sing | 1.46Å | 1.39Å | Aromatic |
| C4 | N2 | doub | 1.31Å | 1.33Å | Aromatic |
| C3 | C2 | sing | 1.41Å | 1.39Å | Aromatic |
| N | C1 | doub | 1.32Å | 1.33Å | Aromatic |
| N2 | N3 | sing | 1.40Å | 1.37Å | Aromatic |
| C1 | N1 | sing | 1.32Å | 1.32Å | Aromatic |
| C2 | N3 | sing | 1.36Å | 1.35Å | Aromatic |
| C2 | N1 | doub | 1.33Å | 1.32Å | Aromatic |
| N3 | C5 | sing | 1.47Å | 1.45Å | |
| C5 | C6 | sing | 1.53Å | 1.36Å | |
| C7 | C6 | sing | 1.53Å | 1.52Å | |
| C6 | C8 | sing | 1.53Å | 1.52Å | |
| C6 | O | sing | 1.43Å | 1.44Å | |
| O | H1 | sing | 0.97Å | 0.95Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.08Å | 1.08Å | |
| N5 | H11 | sing | 0.97Å | 1.00Å | |
| N5 | H12 | sing | 0.97Å | 1.00Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C11 | H21 | sing | 1.08Å | 1.08Å | |
| C10 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C16 | C17 | 117.5° | 119.9° |
| C16 | C15 | C13 | 120.2° | 118.3° |
| C16 | C15 | H14 | 119.9° | 120.9° |
| C15 | C16 | H15 | 121.3° | 120.0° |
| C16 | C17 | O1 | 115.2° | 119.2° |
| C16 | C17 | N4 | 126.0° | 121.7° |
| C17 | C16 | H15 | 121.3° | 120.1° |
| C15 | C13 | C14 | 123.5° | 121.2° |
| C15 | C13 | C12 | 117.9° | 119.1° |
| C13 | C15 | H14 | 119.9° | 120.9° |
| C17 | O1 | C18 | 118.4° | 117.0° |
| O1 | C17 | N4 | 118.8° | 119.2° |
| O1 | C18 | C20 | 111.3° | 117.5° |
| O1 | C18 | C19 | 111.6° | 117.5° |
| O1 | C18 | H16 | 120.5° | 115.6° |
| C17 | N4 | C12 | 116.0° | 121.3° |
| C18 | C20 | C19 | 60.3° | 60.0° |
| C20 | C18 | C19 | 60.3° | 60.0° |
| C20 | C18 | H16 | 119.5° | 117.5° |
| C18 | C20 | H17 | 119.9° | 117.5° |
| C18 | C20 | H18 | 119.9° | 117.5° |
| C20 | C19 | C18 | 59.3° | 60.0° |
| C19 | C20 | H17 | 119.9° | 117.5° |
| C19 | C20 | H18 | 119.9° | 117.5° |
| C20 | C19 | H19 | 120.1° | 117.5° |
| C20 | C19 | H20 | 120.1° | 117.5° |
| C19 | C18 | H16 | 119.1° | 117.4° |
| C18 | C19 | H19 | 120.1° | 117.5° |
| C18 | C19 | H20 | 120.1° | 117.5° |
| C14 | C13 | C12 | 118.7° | 119.7° |
| C13 | C14 | C9 | 121.2° | 119.5° |
| C13 | C14 | H13 | 119.4° | 120.3° |
| C13 | C12 | N4 | 122.4° | 119.8° |
| C13 | C12 | C11 | 118.8° | 119.4° |
| C14 | C9 | C4 | 120.4° | 119.8° |
| C14 | C9 | C10 | 119.1° | 120.4° |
| C9 | C14 | H13 | 119.4° | 120.2° |
| N4 | C12 | C11 | 118.7° | 120.8° |
| C12 | C11 | C10 | 121.0° | 120.1° |
| C12 | C11 | H21 | 119.5° | 120.0° |
| C4 | C9 | C10 | 120.5° | 119.8° |
| C9 | C4 | C3 | 125.0° | 126.4° |
| C9 | C4 | N2 | 122.8° | 126.3° |
| C9 | C10 | C11 | 121.2° | 120.9° |
| C9 | C10 | H22 | 119.4° | 119.6° |
| N5 | C | C3 | 123.2° | 120.9° |
| N5 | C | N | 117.6° | 120.9° |
| C | N5 | H11 | 109.5° | 120.0° |
| C | N5 | H12 | 109.4° | 120.0° |
| C10 | C11 | H21 | 119.5° | 119.9° |
| C11 | C10 | H22 | 119.4° | 119.5° |
| C3 | C | N | 119.2° | 118.3° |
| C | C3 | C4 | 140.7° | 134.9° |
| C | C3 | C2 | 114.6° | 118.6° |
| C | N | C1 | 118.4° | 121.2° |
| C3 | C4 | N2 | 112.1° | 107.3° |
| C4 | C3 | C2 | 104.6° | 106.5° |
| C4 | N2 | N3 | 105.0° | 109.8° |
| C3 | C2 | N3 | 107.3° | 106.9° |
| C3 | C2 | N1 | 127.5° | 118.6° |
| N | C1 | N1 | 128.5° | 122.7° |
| N | C1 | H10 | 115.7° | 118.7° |
| N2 | N3 | C2 | 110.9° | 109.5° |
| N2 | N3 | C5 | 123.2° | 125.2° |
| C1 | N1 | C2 | 111.7° | 120.7° |
| N1 | C1 | H10 | 115.7° | 118.6° |
| N3 | C2 | N1 | 125.1° | 134.5° |
| C2 | N3 | C5 | 125.2° | 125.3° |
| N3 | C5 | C6 | 117.5° | 109.5° |
| N3 | C5 | H8 | 107.4° | 109.4° |
| N3 | C5 | H9 | 107.4° | 109.5° |
| C5 | C6 | C7 | 108.2° | 109.5° |
| C5 | C6 | C8 | 109.9° | 109.5° |
| C5 | C6 | O | 108.3° | 109.5° |
| C6 | C5 | H8 | 107.4° | 109.5° |
| C6 | C5 | H9 | 107.4° | 109.5° |
| C7 | C6 | C8 | 110.4° | 109.5° |
| C7 | C6 | O | 110.6° | 109.5° |
| C6 | C7 | H2 | 109.5° | 109.5° |
| C6 | C7 | H3 | 109.5° | 109.5° |
| C6 | C7 | H4 | 109.4° | 109.5° |
| C8 | C6 | O | 109.4° | 109.5° |
| C6 | C8 | H5 | 109.5° | 109.5° |
| C6 | C8 | H6 | 109.4° | 109.5° |
| C6 | C8 | H7 | 109.4° | 109.5° |
| C6 | O | H1 | 109.5° | 114.0° |
| H2 | C7 | H3 | 109.5° | 109.5° |
| H2 | C7 | H4 | 109.5° | 109.5° |
| H3 | C7 | H4 | 109.4° | 109.4° |
| H5 | C8 | H6 | 109.5° | 109.5° |
| H5 | C8 | H7 | 109.4° | 109.5° |
| H6 | C8 | H7 | 109.5° | 109.4° |
| H8 | C5 | H9 | 109.5° | 109.5° |
| H11 | N5 | H12 | 109.5° | 120.1° |
| H17 | C20 | H18 | 109.5° | 115.6° |
| H19 | C19 | H20 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C16 | C17 | H15 | 180.0° | 180.0° |
| C16 | C15 | C13 | H14 | 180.0° | 179.9° |
| C15 | C16 | C17 | O1 | 178.5° | 180.0° |
| C15 | C16 | C17 | N4 | 0.9° | 0.0° |
| C16 | C15 | C13 | C14 | 179.6° | 180.0° |
| C16 | C15 | C13 | C12 | 0.0° | 0.0° |
| C17 | C16 | C15 | C13 | 0.6° | 0.0° |
| C16 | C17 | O1 | N4 | 179.4° | 180.0° |
| C16 | C17 | O1 | C18 | 173.3° | 180.0° |
| C16 | C17 | N4 | C12 | 0.4° | 0.0° |
| C17 | C16 | C15 | H14 | 179.4° | 180.0° |
| C15 | C13 | C14 | C12 | 179.6° | 179.9° |
| C15 | C13 | C14 | C9 | 179.3° | 179.9° |
| C15 | C13 | C12 | N4 | 0.4° | 0.1° |
| C15 | C13 | C12 | C11 | 179.5° | 180.0° |
| C15 | C13 | C14 | H13 | 0.7° | 0.0° |
| C13 | C15 | C16 | H15 | 179.4° | 179.9° |
| C17 | O1 | C18 | C20 | 167.2° | 141.4° |
| C17 | O1 | C18 | C19 | 101.9° | 150.0° |
| O1 | C17 | N4 | C12 | 179.0° | 180.0° |
| O1 | C17 | C16 | H15 | 1.4° | 0.0° |
| C17 | O1 | C18 | H16 | 45.4° | 4.4° |
| C18 | O1 | C17 | N4 | 7.3° | 0.1° |
| O1 | C18 | C20 | C19 | 103.5° | 107.4° |
| O1 | C18 | C20 | H16 | 147.8° | 145.1° |
| O1 | C18 | C19 | H16 | 147.8° | 145.0° |
| O1 | C18 | C20 | H17 | 6.1° | 0.1° |
| O1 | C18 | C20 | H18 | 146.9° | 145.1° |
| O1 | C18 | C19 | H19 | 6.4° | 145.0° |
| O1 | C18 | C19 | H20 | 147.8° | 0.0° |
| C17 | N4 | C12 | C13 | 0.2° | 0.0° |
| C17 | N4 | C12 | C11 | 179.7° | 180.0° |
| N4 | C17 | C16 | H15 | 179.2° | 180.0° |
| C18 | C20 | C19 | H17 | 109.5° | 107.5° |
| C18 | C20 | C19 | H18 | 109.6° | 107.5° |
| C20 | C18 | C19 | H16 | 109.3° | 107.5° |
| C18 | C20 | H17 | H18 | 144.5° | 145.6° |
| C18 | C20 | C19 | H19 | 109.3° | 107.5° |
| C18 | C20 | C19 | H20 | 109.3° | 107.5° |
| C19 | C20 | H17 | H18 | 144.6° | 145.7° |
| C20 | C19 | H19 | H20 | 145.1° | 145.7° |
| C18 | C19 | H19 | H20 | 145.1° | 145.7° |
| C13 | C14 | C9 | H13 | 180.0° | 180.0° |
| C14 | C13 | C12 | N4 | 179.2° | 180.0° |
| C14 | C13 | C12 | C11 | 0.8° | 0.0° |
| C13 | C14 | C9 | C4 | 176.6° | 180.0° |
| C13 | C14 | C9 | C10 | 1.0° | 0.2° |
| C14 | C13 | C15 | H14 | 0.3° | 0.1° |
| C12 | C13 | C14 | C9 | 0.3° | 0.0° |
| C13 | C12 | N4 | C11 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 1.2° | 0.3° |
| C12 | C13 | C14 | H13 | 179.7° | 180.0° |
| C12 | C13 | C15 | H14 | 180.0° | 180.0° |
| C13 | C12 | C11 | H21 | 178.8° | 180.0° |
| C14 | C9 | C4 | C10 | 177.6° | 179.8° |
| C14 | C9 | C10 | C11 | 0.7° | 0.6° |
| C14 | C9 | C4 | C3 | 46.5° | 45.0° |
| C14 | C9 | C4 | N2 | 130.4° | 135.0° |
| C14 | C9 | C10 | H22 | 179.3° | 179.7° |
| N4 | C12 | C11 | C10 | 178.9° | 179.7° |
| N4 | C12 | C11 | H21 | 1.2° | 0.0° |
| C12 | C11 | C10 | C9 | 0.4° | 0.6° |
| C12 | C11 | C10 | H21 | 180.0° | 179.7° |
| C12 | C11 | C10 | H22 | 179.6° | 179.7° |
| C4 | C9 | C10 | C11 | 176.9° | 179.7° |
| C9 | C4 | C3 | C | 1.2° | 0.2° |
| C9 | C4 | C3 | N2 | 177.2° | 180.0° |
| C9 | C4 | C3 | C2 | 176.3° | 180.0° |
| C9 | C4 | N2 | N3 | 174.7° | 179.8° |
| C4 | C9 | C14 | H13 | 3.4° | 0.0° |
| C4 | C9 | C10 | H22 | 3.1° | 0.0° |
| C9 | C10 | C11 | H22 | 180.0° | 179.7° |
| C10 | C9 | C4 | C3 | 131.1° | 135.2° |
| C10 | C9 | C4 | N2 | 52.1° | 44.8° |
| C10 | C9 | C14 | H13 | 179.0° | 179.7° |
| C9 | C10 | C11 | H21 | 179.6° | 179.7° |
| N5 | C | C3 | N | 178.9° | 179.7° |
| N5 | C | C3 | C4 | 0.8° | 0.0° |
| N5 | C | C3 | C2 | 178.1° | 179.7° |
| N5 | C | N | C1 | 177.4° | 179.7° |
| C | N5 | H11 | H12 | 120.0° | 179.8° |
| C | C3 | C4 | C2 | 177.5° | 179.8° |
| C | C3 | C4 | N2 | 178.3° | 179.8° |
| C3 | C | N | C1 | 1.6° | 0.1° |
| C | C3 | C2 | N3 | 177.1° | 180.0° |
| C | C3 | C2 | N1 | 0.3° | 0.1° |
| C3 | C | N5 | H11 | 178.9° | 16.4° |
| C3 | C | N5 | H12 | 58.9° | 163.8° |
| N | C | C3 | C4 | 178.1° | 179.7° |
| N | C | C3 | C2 | 0.8° | 0.1° |
| C | N | C1 | N1 | 1.4° | 0.1° |
| C | N | C1 | H10 | 178.6° | 180.0° |
| N | C | N5 | H11 | 0.0° | 163.9° |
| N | C | N5 | H12 | 120.0° | 15.9° |
| C3 | C4 | N2 | N3 | 2.5° | 0.2° |
| C4 | C3 | C2 | N3 | 1.2° | 0.1° |
| C4 | C3 | C2 | N1 | 177.9° | 179.8° |
| N2 | C4 | C3 | C2 | 0.9° | 0.0° |
| C4 | N2 | N3 | C2 | 3.3° | 0.3° |
| C4 | N2 | N3 | C5 | 167.3° | 180.0° |
| C3 | C2 | N3 | N2 | 2.8° | 0.2° |
| C3 | C2 | N1 | C1 | 0.6° | 0.1° |
| C3 | C2 | N3 | N1 | 176.9° | 179.9° |
| C3 | C2 | N3 | C5 | 167.6° | 180.0° |
| N | C1 | N1 | H10 | 180.0° | 179.9° |
| N | C1 | N1 | C2 | 0.3° | 0.1° |
| N2 | N3 | C2 | C5 | 170.4° | 179.8° |
| N2 | N3 | C2 | N1 | 179.6° | 179.6° |
| N2 | N3 | C5 | C6 | 53.8° | 90.3° |
| N2 | N3 | C5 | H8 | 67.3° | 149.7° |
| N2 | N3 | C5 | H9 | 175.0° | 29.7° |
| C1 | N1 | C2 | N3 | 176.8° | 179.9° |
| C2 | N3 | C5 | C6 | 137.0° | 90.0° |
| C2 | N3 | C5 | H8 | 101.9° | 30.0° |
| C2 | N3 | C5 | H9 | 15.8° | 150.0° |
| N1 | C2 | N3 | C5 | 9.3° | 0.1° |
| C2 | N1 | C1 | H10 | 179.7° | 180.0° |
| N3 | C5 | C6 | H8 | 121.2° | 120.0° |
| N3 | C5 | C6 | H9 | 121.1° | 120.0° |
| N3 | C5 | C6 | C7 | 89.4° | 180.0° |
| N3 | C5 | C6 | C8 | 150.0° | 60.0° |
| N3 | C5 | C6 | O | 30.5° | 60.0° |
| N3 | C5 | H8 | H9 | 116.4° | 120.0° |
| C5 | C6 | C7 | C8 | 120.3° | 120.0° |
| C5 | C6 | C7 | O | 118.4° | 120.0° |
| C5 | C6 | C8 | O | 118.7° | 120.0° |
| C5 | C6 | O | H1 | 180.0° | 60.0° |
| C5 | C6 | C7 | H2 | 180.0° | 59.9° |
| C5 | C6 | C7 | H3 | 60.0° | 60.0° |
| C5 | C6 | C7 | H4 | 60.0° | 180.0° |
| C5 | C6 | C8 | H5 | 180.0° | 60.0° |
| C5 | C6 | C8 | H6 | 60.0° | 60.0° |
| C5 | C6 | C8 | H7 | 60.0° | 180.0° |
| C6 | C5 | H8 | H9 | 116.3° | 120.0° |
| C7 | C6 | C8 | O | 122.0° | 120.0° |
| C7 | C6 | O | H1 | 61.6° | 60.0° |
| C6 | C7 | H2 | H3 | 120.0° | 120.0° |
| C6 | C7 | H2 | H4 | 120.0° | 120.1° |
| C6 | C7 | H3 | H4 | 120.0° | 120.0° |
| C7 | C6 | C8 | H5 | 60.7° | 180.0° |
| C7 | C6 | C8 | H6 | 59.3° | 60.0° |
| C7 | C6 | C8 | H7 | 179.3° | 60.0° |
| C7 | C6 | C5 | H8 | 31.8° | 60.1° |
| C7 | C6 | C5 | H9 | 149.5° | 60.0° |
| C8 | C6 | O | H1 | 60.2° | 180.0° |
| C8 | C6 | C7 | H2 | 59.7° | 60.0° |
| C8 | C6 | C7 | H3 | 179.7° | 180.0° |
| C8 | C6 | C7 | H4 | 60.3° | 60.1° |
| C6 | C8 | H5 | H6 | 120.0° | 120.0° |
| C6 | C8 | H5 | H7 | 120.0° | 120.0° |
| C6 | C8 | H6 | H7 | 120.0° | 120.0° |
| C8 | C6 | C5 | H8 | 88.8° | 180.0° |
| C8 | C6 | C5 | H9 | 28.8° | 60.0° |
| O | C6 | C7 | H2 | 61.6° | 180.0° |
| O | C6 | C7 | H3 | 58.4° | 60.0° |
| O | C6 | C7 | H4 | 178.4° | 60.0° |
| O | C6 | C8 | H5 | 61.2° | 60.0° |
| O | C6 | C8 | H6 | 178.7° | 180.0° |
| O | C6 | C8 | H7 | 58.7° | 60.0° |
| O | C6 | C5 | H8 | 151.7° | 60.0° |
| O | C6 | C5 | H9 | 90.6° | 180.0° |
| H2 | C7 | H3 | H4 | 120.0° | 120.0° |
| H5 | C8 | H6 | H7 | 120.0° | 120.0° |
| H14 | C15 | C16 | H15 | 0.6° | 0.0° |
| H16 | C18 | C20 | H17 | 141.7° | 145.1° |
| H16 | C18 | C20 | H18 | 0.8° | 0.1° |
| H16 | C18 | C19 | H19 | 141.4° | 0.0° |
| H16 | C18 | C19 | H20 | 0.0° | 145.0° |
| H17 | C20 | C19 | H19 | 0.3° | 145.0° |
| H17 | C20 | C19 | H20 | 141.2° | 0.0° |
| H18 | C20 | C19 | H19 | 141.2° | 0.1° |
| H18 | C20 | C19 | H20 | 0.3° | 145.1° |
| H21 | C11 | C10 | H22 | 0.4° | 0.0° |
