UW4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C17 | doub | 1.36Å | 1.35Å | Aromatic |
| C16 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | C7 | sing | 1.41Å | 1.40Å | Aromatic |
| O | C11 | sing | 1.36Å | 1.34Å | |
| O | C12 | sing | 1.43Å | 1.46Å | |
| C11 | N2 | doub | 1.32Å | 1.30Å | Aromatic |
| C7 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.42Å | 1.41Å | Aromatic |
| C15 | C12 | sing | 1.54Å | 1.53Å | |
| C15 | C14 | sing | 1.54Å | 1.53Å | |
| C6 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | C13 | sing | 1.54Å | 1.53Å | |
| N2 | C8 | sing | 1.34Å | 1.37Å | Aromatic |
| C13 | C14 | sing | 1.54Å | 1.55Å | |
| C8 | C9 | doub | 1.41Å | 1.41Å | Aromatic |
| N3 | C19 | sing | 1.35Å | 1.33Å | |
| C5 | C4 | sing | 1.48Å | 1.47Å | |
| C5 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C19 | O1 | doub | 1.22Å | 1.24Å | |
| C19 | C18 | sing | 1.47Å | 1.45Å | |
| C4 | C18 | sing | 1.47Å | 1.41Å | Aromatic |
| C4 | N1 | doub | 1.31Å | 1.33Å | Aromatic |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C18 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.36Å | 1.36Å | Aromatic |
| N1 | N | sing | 1.40Å | 1.40Å | Aromatic |
| C20 | N | sing | 1.35Å | 1.35Å | Aromatic |
| C20 | N4 | sing | 1.38Å | 1.34Å | |
| N | C1 | sing | 1.46Å | 1.51Å | |
| C1 | C3 | sing | 1.53Å | 1.52Å | |
| C1 | C | sing | 1.53Å | 1.53Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| N4 | H3 | sing | 0.97Å | 1.00Å | |
| N4 | H4 | sing | 0.97Å | 1.00Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C6 | H18 | sing | 1.08Å | 1.08Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| C14 | H23 | sing | 1.09Å | 1.10Å | |
| C13 | H24 | sing | 1.09Å | 1.10Å | |
| C13 | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C16 | C11 | 117.7° | 119.8° |
| C16 | C17 | C7 | 119.9° | 118.3° |
| C17 | C16 | H16 | 121.2° | 120.1° |
| C16 | C17 | H17 | 120.0° | 120.8° |
| C16 | C11 | O | 113.7° | 119.2° |
| C16 | C11 | N2 | 126.1° | 121.6° |
| C11 | C16 | H16 | 121.1° | 120.1° |
| C17 | C7 | C6 | 123.8° | 121.1° |
| C17 | C7 | C8 | 117.6° | 119.1° |
| C7 | C17 | H17 | 120.1° | 120.9° |
| C11 | O | C12 | 116.5° | 117.0° |
| O | C11 | N2 | 119.9° | 119.2° |
| O | C12 | C15 | 113.2° | 113.6° |
| O | C12 | C13 | 113.1° | 113.6° |
| O | C12 | H19 | 113.4° | 112.9° |
| C11 | N2 | C8 | 116.3° | 121.3° |
| C6 | C7 | C8 | 118.6° | 119.8° |
| C7 | C6 | C5 | 121.0° | 119.5° |
| C7 | C6 | H18 | 119.5° | 120.3° |
| C7 | C8 | N2 | 122.3° | 119.9° |
| C7 | C8 | C9 | 118.9° | 119.4° |
| C12 | C15 | C14 | 88.1° | 87.1° |
| C15 | C12 | C13 | 90.4° | 87.1° |
| C15 | C12 | H19 | 112.3° | 113.7° |
| C12 | C15 | H20 | 114.5° | 113.6° |
| C12 | C15 | H21 | 114.5° | 113.6° |
| C15 | C14 | C13 | 89.7° | 87.1° |
| C14 | C15 | H20 | 114.5° | 113.6° |
| C14 | C15 | H21 | 114.5° | 113.6° |
| C15 | C14 | H22 | 114.2° | 113.6° |
| C15 | C14 | H23 | 114.2° | 113.6° |
| C6 | C5 | C4 | 120.8° | 119.8° |
| C6 | C5 | C10 | 119.6° | 120.4° |
| C5 | C6 | H18 | 119.5° | 120.2° |
| C12 | C13 | C14 | 87.6° | 87.1° |
| C13 | C12 | H19 | 112.4° | 113.6° |
| C12 | C13 | H24 | 114.7° | 113.6° |
| C12 | C13 | H25 | 114.6° | 113.6° |
| N2 | C8 | C9 | 118.9° | 120.8° |
| C13 | C14 | H22 | 114.2° | 113.6° |
| C13 | C14 | H23 | 114.2° | 113.7° |
| C14 | C13 | H24 | 114.6° | 113.6° |
| C14 | C13 | H25 | 114.6° | 113.6° |
| C8 | C9 | C10 | 120.8° | 120.1° |
| C8 | C9 | H15 | 119.6° | 120.0° |
| N3 | C19 | O1 | 121.5° | 120.0° |
| N3 | C19 | C18 | 118.9° | 120.0° |
| C19 | N3 | H1 | 120.0° | 120.0° |
| C19 | N3 | H2 | 120.0° | 120.0° |
| C4 | C5 | C10 | 119.6° | 119.8° |
| C5 | C4 | C18 | 129.3° | 126.4° |
| C5 | C4 | N1 | 118.8° | 126.5° |
| C5 | C10 | C9 | 121.1° | 120.9° |
| C5 | C10 | H14 | 119.5° | 119.6° |
| O1 | C19 | C18 | 119.5° | 120.0° |
| C19 | C18 | C4 | 129.5° | 126.9° |
| C19 | C18 | C20 | 124.9° | 126.9° |
| C18 | C4 | N1 | 111.6° | 107.1° |
| C4 | C18 | C20 | 105.6° | 106.2° |
| C4 | N1 | N | 104.5° | 109.4° |
| C2 | C1 | N | 108.6° | 109.5° |
| C2 | C1 | C3 | 108.2° | 109.5° |
| C2 | C1 | C | 110.3° | 109.5° |
| C1 | C2 | H8 | 109.5° | 109.5° |
| C1 | C2 | H9 | 109.5° | 109.5° |
| C1 | C2 | H10 | 109.5° | 109.5° |
| C18 | C20 | N | 106.9° | 107.6° |
| C18 | C20 | N4 | 127.0° | 126.2° |
| C9 | C10 | H14 | 119.5° | 119.5° |
| C10 | C9 | H15 | 119.6° | 119.9° |
| N1 | N | C20 | 111.4° | 109.6° |
| N1 | N | C1 | 118.0° | 125.1° |
| N | C20 | N4 | 126.1° | 126.2° |
| C20 | N | C1 | 130.6° | 125.2° |
| C20 | N4 | H3 | 109.5° | 119.9° |
| C20 | N4 | H4 | 109.5° | 120.0° |
| N | C1 | C3 | 110.4° | 109.4° |
| N | C1 | C | 109.4° | 109.5° |
| C3 | C1 | C | 109.9° | 109.5° |
| C1 | C3 | H5 | 109.5° | 109.5° |
| C1 | C3 | H6 | 109.4° | 109.4° |
| C1 | C3 | H7 | 109.4° | 109.5° |
| C1 | C | H11 | 109.5° | 109.5° |
| C1 | C | H12 | 109.5° | 109.5° |
| C1 | C | H13 | 109.4° | 109.4° |
| H1 | N3 | H2 | 120.0° | 120.0° |
| H3 | N4 | H4 | 109.5° | 120.0° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H5 | C3 | H7 | 109.5° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.4° |
| H8 | C2 | H9 | 109.4° | 109.5° |
| H8 | C2 | H10 | 109.5° | 109.5° |
| H9 | C2 | H10 | 109.5° | 109.5° |
| H11 | C | H12 | 109.5° | 109.4° |
| H11 | C | H13 | 109.5° | 109.5° |
| H12 | C | H13 | 109.5° | 109.5° |
| H20 | C15 | H21 | 109.5° | 112.9° |
| H22 | C14 | H23 | 109.4° | 112.8° |
| H24 | C13 | H25 | 109.5° | 112.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C16 | C11 | H16 | 180.0° | 180.0° |
| C16 | C17 | C7 | H17 | 180.0° | 179.9° |
| C17 | C16 | C11 | O | 171.5° | 180.0° |
| C17 | C16 | C11 | N2 | 2.0° | 0.1° |
| C16 | C17 | C7 | C6 | 178.8° | 179.8° |
| C16 | C17 | C7 | C8 | 1.2° | 0.0° |
| C11 | C16 | C17 | C7 | 0.1° | 0.1° |
| C16 | C11 | O | N2 | 173.9° | 179.9° |
| C16 | C11 | O | C12 | 157.2° | 180.0° |
| C16 | C11 | N2 | C8 | 2.6° | 0.0° |
| C11 | C16 | C17 | H17 | 179.9° | 180.0° |
| C17 | C7 | C6 | C8 | 180.0° | 179.7° |
| C17 | C7 | C6 | C5 | 179.9° | 179.7° |
| C17 | C7 | C8 | N2 | 0.4° | 0.0° |
| C17 | C7 | C8 | C9 | 179.8° | 180.0° |
| C7 | C17 | C16 | H16 | 179.9° | 180.0° |
| C17 | C7 | C6 | H18 | 0.1° | 0.0° |
| C11 | O | C12 | C15 | 176.8° | 112.5° |
| C11 | O | C12 | C13 | 82.1° | 150.0° |
| O | C11 | N2 | C8 | 170.5° | 180.0° |
| O | C11 | C16 | H16 | 8.5° | 0.0° |
| C11 | O | C12 | H19 | 47.4° | 18.8° |
| C12 | O | C11 | N2 | 16.7° | 0.0° |
| O | C12 | C15 | C13 | 115.5° | 114.6° |
| O | C12 | C15 | H19 | 130.0° | 130.9° |
| O | C12 | C15 | C14 | 131.1° | 89.1° |
| O | C12 | C13 | H19 | 130.0° | 130.8° |
| O | C12 | C13 | C14 | 131.0° | 89.1° |
| O | C12 | C15 | H20 | 112.7° | 156.3° |
| O | C12 | C15 | H21 | 14.9° | 25.4° |
| O | C12 | C13 | H24 | 15.0° | 25.4° |
| O | C12 | C13 | H25 | 112.9° | 156.3° |
| C11 | N2 | C8 | C7 | 1.4° | 0.0° |
| C11 | N2 | C8 | C9 | 178.0° | 180.0° |
| N2 | C11 | C16 | H16 | 178.0° | 180.0° |
| C7 | C6 | C5 | H18 | 180.0° | 179.7° |
| C6 | C7 | C8 | N2 | 179.5° | 179.7° |
| C6 | C7 | C8 | C9 | 0.2° | 0.3° |
| C7 | C6 | C5 | C4 | 178.0° | 179.7° |
| C7 | C6 | C5 | C10 | 0.5° | 0.5° |
| C6 | C7 | C17 | H17 | 1.2° | 0.3° |
| C8 | C7 | C6 | C5 | 0.1° | 0.5° |
| C7 | C8 | N2 | C9 | 179.3° | 180.0° |
| C7 | C8 | C9 | C10 | 0.1° | 0.1° |
| C7 | C8 | C9 | H15 | 179.9° | 180.0° |
| C8 | C7 | C17 | H17 | 178.8° | 179.9° |
| C8 | C7 | C6 | H18 | 179.9° | 179.7° |
| C12 | C15 | C14 | H20 | 116.2° | 114.6° |
| C12 | C15 | C14 | H21 | 116.2° | 114.5° |
| C15 | C12 | C13 | H19 | 114.4° | 114.6° |
| C12 | C15 | C14 | C13 | 15.4° | 25.5° |
| C12 | C15 | H20 | H21 | 130.2° | 131.2° |
| C12 | C15 | C14 | H22 | 101.1° | 140.0° |
| C12 | C15 | C14 | H23 | 132.0° | 89.2° |
| C15 | C12 | C13 | H24 | 100.6° | 140.0° |
| C15 | C12 | C13 | H25 | 131.5° | 89.1° |
| C15 | C14 | C13 | H22 | 116.5° | 114.5° |
| C15 | C14 | C13 | H23 | 116.5° | 114.6° |
| C14 | C15 | C12 | H19 | 98.9° | 140.0° |
| C14 | C15 | H20 | H21 | 130.2° | 131.3° |
| C15 | C14 | H22 | H23 | 129.4° | 131.2° |
| C15 | C14 | C13 | H24 | 100.7° | 140.0° |
| C15 | C14 | C13 | H25 | 131.5° | 89.1° |
| C6 | C5 | C4 | C10 | 178.4° | 179.8° |
| C6 | C5 | C4 | C18 | 56.6° | 144.7° |
| C6 | C5 | C4 | N1 | 129.7° | 35.0° |
| C6 | C5 | C10 | C9 | 0.5° | 0.3° |
| C6 | C5 | C10 | H14 | 179.5° | 179.8° |
| C12 | C13 | C14 | H24 | 116.1° | 114.5° |
| C12 | C13 | C14 | H25 | 116.1° | 114.5° |
| C13 | C12 | C15 | H20 | 131.8° | 89.1° |
| C13 | C12 | C15 | H21 | 100.6° | 140.0° |
| C12 | C13 | C14 | H22 | 101.1° | 140.0° |
| C12 | C13 | C14 | H23 | 132.0° | 89.1° |
| C12 | C13 | H24 | H25 | 130.4° | 131.3° |
| N2 | C8 | C9 | C10 | 179.5° | 180.0° |
| N2 | C8 | C9 | H15 | 0.5° | 0.0° |
| C14 | C13 | C12 | H19 | 99.0° | 140.1° |
| C13 | C14 | C15 | H20 | 131.6° | 89.1° |
| C13 | C14 | C15 | H21 | 100.8° | 140.0° |
| C13 | C14 | H22 | H23 | 129.4° | 131.3° |
| C14 | C13 | H24 | H25 | 130.4° | 131.3° |
| C8 | C9 | C10 | C5 | 0.2° | 0.1° |
| C8 | C9 | C10 | H15 | 180.0° | 179.9° |
| C8 | C9 | C10 | H14 | 179.8° | 180.0° |
| N3 | C19 | O1 | C18 | 177.3° | 179.7° |
| N3 | C19 | C18 | C4 | 8.6° | 89.4° |
| N3 | C19 | C18 | C20 | 172.3° | 90.3° |
| C19 | N3 | H1 | H2 | 180.0° | 179.9° |
| C5 | C4 | C18 | C19 | 8.1° | 0.0° |
| C5 | C4 | C18 | N1 | 174.0° | 179.8° |
| C5 | C4 | C18 | C20 | 172.7° | 179.8° |
| C4 | C5 | C10 | C9 | 177.9° | 179.9° |
| C5 | C4 | N1 | N | 172.9° | 179.8° |
| C4 | C5 | C10 | H14 | 2.1° | 0.0° |
| C4 | C5 | C6 | H18 | 2.0° | 0.0° |
| C10 | C5 | C4 | C18 | 124.9° | 35.0° |
| C10 | C5 | C4 | N1 | 48.7° | 145.2° |
| C5 | C10 | C9 | H14 | 180.0° | 179.9° |
| C5 | C10 | C9 | H15 | 179.8° | 180.0° |
| C10 | C5 | C6 | H18 | 179.6° | 179.7° |
| O1 | C19 | C18 | C4 | 174.1° | 90.3° |
| O1 | C19 | C18 | C20 | 5.0° | 90.0° |
| O1 | C19 | N3 | H1 | 0.0° | 0.0° |
| O1 | C19 | N3 | H2 | 180.0° | 180.0° |
| C19 | C18 | C4 | C20 | 179.2° | 179.7° |
| C19 | C18 | C4 | N1 | 177.9° | 179.8° |
| C19 | C18 | C20 | N | 179.0° | 180.0° |
| C19 | C18 | C20 | N4 | 0.7° | 0.0° |
| C18 | C19 | N3 | H1 | 177.3° | 179.7° |
| C18 | C19 | N3 | H2 | 2.7° | 0.2° |
| C18 | C4 | N1 | N | 1.8° | 0.4° |
| C4 | C18 | C20 | N | 0.3° | 0.3° |
| C4 | C18 | C20 | N4 | 180.0° | 179.7° |
| N1 | C4 | C18 | C20 | 1.3° | 0.4° |
| C4 | N1 | N | C20 | 1.6° | 0.3° |
| C4 | N1 | N | C1 | 177.9° | 179.7° |
| C2 | C1 | N | N1 | 95.9° | 0.0° |
| C2 | C1 | N | C20 | 84.7° | 180.0° |
| C2 | C1 | N | C3 | 118.5° | 120.0° |
| C2 | C1 | N | C | 120.5° | 120.0° |
| C2 | C1 | C3 | C | 120.5° | 120.0° |
| C2 | C1 | C3 | H5 | 180.0° | 60.0° |
| C2 | C1 | C3 | H6 | 60.0° | 60.0° |
| C2 | C1 | C3 | H7 | 60.0° | 180.0° |
| C1 | C2 | H8 | H9 | 120.0° | 120.0° |
| C1 | C2 | H8 | H10 | 120.0° | 120.0° |
| C1 | C2 | H9 | H10 | 120.0° | 120.0° |
| C2 | C1 | C | H11 | 180.0° | 180.0° |
| C2 | C1 | C | H12 | 60.0° | 60.0° |
| C2 | C1 | C | H13 | 60.0° | 60.0° |
| C18 | C20 | N | N1 | 0.8° | 0.0° |
| C18 | C20 | N | N4 | 179.7° | 180.0° |
| C18 | C20 | N | C1 | 178.6° | 180.0° |
| C18 | C20 | N4 | H3 | 180.0° | 0.0° |
| C18 | C20 | N4 | H4 | 60.0° | 180.0° |
| N1 | N | C20 | C1 | 179.4° | 180.0° |
| N1 | N | C20 | N4 | 178.9° | 180.0° |
| N1 | N | C1 | C3 | 22.6° | 120.0° |
| N1 | N | C1 | C | 143.6° | 120.0° |
| C20 | N | C1 | C3 | 156.8° | 60.0° |
| C20 | N | C1 | C | 35.8° | 60.0° |
| N | C20 | N4 | H3 | 0.4° | 180.0° |
| N | C20 | N4 | H4 | 119.7° | 0.0° |
| N4 | C20 | N | C1 | 1.7° | 0.0° |
| C20 | N4 | H3 | H4 | 120.0° | 179.9° |
| N | C1 | C3 | C | 120.8° | 119.9° |
| N | C1 | C3 | H5 | 61.3° | 60.0° |
| N | C1 | C3 | H6 | 58.7° | 180.0° |
| N | C1 | C3 | H7 | 178.7° | 60.0° |
| N | C1 | C2 | H8 | 180.0° | 60.0° |
| N | C1 | C2 | H9 | 60.0° | 180.0° |
| N | C1 | C2 | H10 | 60.0° | 60.0° |
| N | C1 | C | H11 | 60.6° | 60.0° |
| N | C1 | C | H12 | 179.4° | 180.0° |
| N | C1 | C | H13 | 59.4° | 60.1° |
| C1 | C3 | H5 | H6 | 120.0° | 120.0° |
| C1 | C3 | H5 | H7 | 120.0° | 120.1° |
| C1 | C3 | H6 | H7 | 119.9° | 120.0° |
| C3 | C1 | C2 | H8 | 60.2° | 180.0° |
| C3 | C1 | C2 | H9 | 59.8° | 60.0° |
| C3 | C1 | C2 | H10 | 179.8° | 60.0° |
| C3 | C1 | C | H11 | 60.7° | 59.9° |
| C3 | C1 | C | H12 | 59.3° | 60.0° |
| C3 | C1 | C | H13 | 179.3° | 180.0° |
| C | C1 | C3 | H5 | 59.5° | 180.0° |
| C | C1 | C3 | H6 | 179.5° | 60.0° |
| C | C1 | C3 | H7 | 60.6° | 59.9° |
| C | C1 | C2 | H8 | 60.1° | 60.0° |
| C | C1 | C2 | H9 | 179.9° | 60.0° |
| C | C1 | C2 | H10 | 59.9° | 180.0° |
| C1 | C | H11 | H12 | 120.0° | 120.0° |
| C1 | C | H11 | H13 | 120.0° | 120.0° |
| C1 | C | H12 | H13 | 120.0° | 120.0° |
| H5 | C3 | H6 | H7 | 120.0° | 120.0° |
| H8 | C2 | H9 | H10 | 120.0° | 120.0° |
| H11 | C | H12 | H13 | 120.0° | 120.0° |
| H14 | C10 | C9 | H15 | 0.2° | 0.1° |
| H16 | C16 | C17 | H17 | 0.1° | 0.1° |
| H19 | C12 | C15 | H20 | 17.3° | 25.4° |
| H19 | C12 | C15 | H21 | 144.9° | 105.5° |
| H19 | C12 | C13 | H24 | 145.0° | 105.4° |
| H19 | C12 | C13 | H25 | 17.1° | 25.5° |
| H20 | C15 | C14 | H22 | 15.1° | 25.4° |
| H20 | C15 | C14 | H23 | 111.9° | 156.2° |
| H21 | C15 | C14 | H22 | 142.7° | 105.5° |
| H21 | C15 | C14 | H23 | 15.8° | 25.3° |
| H22 | C14 | C13 | H24 | 142.8° | 105.5° |
| H22 | C14 | C13 | H25 | 15.0° | 25.4° |
| H23 | C14 | C13 | H24 | 15.9° | 25.4° |
| H23 | C14 | C13 | H25 | 112.0° | 156.3° |
