UIK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | O1 | sing | 1.43Å | 1.42Å | |
| C18 | C17 | sing | 1.51Å | 1.51Å | |
| C15 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| N2 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| N2 | C12 | sing | 1.37Å | 1.36Å | Aromatic |
| C14 | C13 | sing | 1.48Å | 1.47Å | |
| C14 | C20 | doub | 1.40Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| N3 | C12 | doub | 1.33Å | 1.34Å | Aromatic |
| N3 | C22 | sing | 1.32Å | 1.32Å | Aromatic |
| C13 | C21 | doub | 1.36Å | 1.37Å | Aromatic |
| C12 | C11 | sing | 1.41Å | 1.42Å | Aromatic |
| C22 | N4 | doub | 1.32Å | 1.33Å | Aromatic |
| C21 | C11 | sing | 1.46Å | 1.43Å | Aromatic |
| C11 | C10 | doub | 1.40Å | 1.41Å | Aromatic |
| N4 | C10 | sing | 1.33Å | 1.35Å | Aromatic |
| C10 | N1 | sing | 1.38Å | 1.35Å | |
| N1 | C2 | sing | 1.47Å | 1.46Å | |
| N1 | C1 | sing | 1.47Å | 1.44Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C9 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.47Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| O1 | H18 | sing | 0.97Å | 0.95Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C16 | C17 | 120.9° | 120.1° |
| C16 | C15 | C14 | 120.7° | 119.9° |
| C16 | C15 | H14 | 119.6° | 120.1° |
| C15 | C16 | H15 | 119.6° | 120.0° |
| C16 | C17 | C18 | 120.3° | 119.9° |
| C16 | C17 | C19 | 119.2° | 120.3° |
| C17 | C16 | H15 | 119.5° | 119.9° |
| O1 | C18 | C17 | 110.2° | 109.5° |
| O1 | C18 | H16 | 109.3° | 109.4° |
| O1 | C18 | H17 | 109.3° | 109.4° |
| C18 | O1 | H18 | 109.5° | 114.1° |
| C18 | C17 | C19 | 120.5° | 119.8° |
| C17 | C18 | H16 | 109.3° | 109.5° |
| C17 | C18 | H17 | 109.3° | 109.5° |
| C15 | C14 | C13 | 121.2° | 120.2° |
| C15 | C14 | C20 | 117.8° | 119.7° |
| C14 | C15 | H14 | 119.6° | 120.0° |
| C17 | C19 | C20 | 120.3° | 120.1° |
| C17 | C19 | H19 | 119.8° | 120.0° |
| C13 | N2 | C12 | 109.0° | 109.9° |
| N2 | C13 | C14 | 121.4° | 125.3° |
| N2 | C13 | C21 | 108.3° | 109.5° |
| C13 | N2 | H13 | 125.5° | 125.0° |
| N2 | C12 | N3 | 125.8° | 134.0° |
| N2 | C12 | C11 | 108.6° | 107.5° |
| C12 | N2 | H13 | 125.5° | 125.1° |
| C13 | C14 | C20 | 121.0° | 120.1° |
| C14 | C13 | C21 | 130.3° | 125.3° |
| C14 | C20 | C19 | 121.1° | 119.8° |
| C14 | C20 | H20 | 119.5° | 120.1° |
| C20 | C19 | H19 | 119.9° | 119.9° |
| C19 | C20 | H20 | 119.5° | 120.1° |
| C12 | N3 | C22 | 112.2° | 120.7° |
| N3 | C12 | C11 | 125.6° | 118.5° |
| N3 | C22 | N4 | 129.1° | 122.8° |
| N3 | C22 | H22 | 115.4° | 118.6° |
| C13 | C21 | C11 | 108.3° | 106.7° |
| C13 | C21 | H21 | 125.8° | 126.7° |
| C12 | C11 | C21 | 105.7° | 106.4° |
| C12 | C11 | C10 | 115.8° | 118.6° |
| C22 | N4 | C10 | 118.5° | 121.0° |
| N4 | C22 | H22 | 115.4° | 118.6° |
| C21 | C11 | C10 | 138.5° | 134.9° |
| C11 | C21 | H21 | 125.8° | 126.6° |
| C11 | C10 | N4 | 118.7° | 118.3° |
| C11 | C10 | N1 | 126.6° | 120.8° |
| N4 | C10 | N1 | 114.7° | 120.8° |
| C10 | N1 | C2 | 123.7° | 111.0° |
| C10 | N1 | C1 | 119.4° | 111.0° |
| C2 | N1 | C1 | 116.9° | 111.0° |
| N1 | C2 | C3 | 116.0° | 109.4° |
| N1 | C2 | H4 | 107.8° | 109.4° |
| N1 | C2 | H5 | 107.8° | 109.5° |
| N1 | C1 | H1 | 109.5° | 109.5° |
| N1 | C1 | H2 | 109.5° | 109.5° |
| N1 | C1 | H3 | 109.5° | 109.4° |
| C2 | C3 | C9 | 120.1° | 119.9° |
| C2 | C3 | C4 | 121.9° | 120.0° |
| C3 | C2 | H4 | 107.8° | 109.5° |
| C3 | C2 | H5 | 107.8° | 109.5° |
| C3 | C9 | C8 | 121.2° | 120.0° |
| C9 | C3 | C4 | 118.0° | 120.0° |
| C3 | C9 | H12 | 119.4° | 120.0° |
| C9 | C8 | C7 | 119.9° | 120.0° |
| C9 | C8 | H11 | 120.1° | 120.0° |
| C8 | C9 | H12 | 119.4° | 120.0° |
| C3 | C4 | C5 | 121.4° | 120.0° |
| C3 | C4 | H6 | 119.3° | 120.0° |
| C8 | C7 | C5 | 120.6° | 120.0° |
| C8 | C7 | H10 | 119.7° | 120.0° |
| C7 | C8 | H11 | 120.0° | 120.0° |
| C4 | C5 | C7 | 118.8° | 120.0° |
| C4 | C5 | C6 | 120.9° | 120.0° |
| C5 | C4 | H6 | 119.3° | 120.0° |
| C7 | C5 | C6 | 120.2° | 120.0° |
| C5 | C7 | H10 | 119.7° | 120.0° |
| C5 | C6 | H7 | 109.5° | 109.5° |
| C5 | C6 | H8 | 109.5° | 109.5° |
| C5 | C6 | H9 | 109.4° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| H7 | C6 | H8 | 109.5° | 109.4° |
| H7 | C6 | H9 | 109.5° | 109.4° |
| H8 | C6 | H9 | 109.5° | 109.5° |
| H16 | C18 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C16 | C17 | H15 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 177.8° | 179.9° |
| C16 | C15 | C14 | H14 | 180.0° | 179.9° |
| C15 | C16 | C17 | C19 | 0.9° | 0.0° |
| C16 | C15 | C14 | C13 | 177.2° | 180.0° |
| C16 | C15 | C14 | C20 | 3.0° | 0.2° |
| C16 | C17 | C18 | O1 | 85.6° | 90.0° |
| C16 | C17 | C18 | C19 | 178.7° | 180.0° |
| C17 | C16 | C15 | C14 | 2.0° | 0.1° |
| C16 | C17 | C19 | C20 | 1.0° | 0.3° |
| C17 | C16 | C15 | H14 | 177.9° | 180.0° |
| C16 | C17 | C18 | H16 | 34.5° | 150.0° |
| C16 | C17 | C18 | H17 | 154.3° | 29.9° |
| C16 | C17 | C19 | H19 | 179.0° | 180.0° |
| O1 | C18 | C17 | H16 | 120.1° | 120.0° |
| O1 | C18 | C17 | H17 | 120.1° | 120.0° |
| O1 | C18 | C17 | C19 | 95.7° | 90.0° |
| O1 | C18 | H16 | H17 | 119.6° | 120.0° |
| C18 | C17 | C19 | C20 | 177.7° | 179.7° |
| C18 | C17 | C16 | H15 | 2.3° | 0.0° |
| C17 | C18 | H16 | H17 | 119.7° | 120.1° |
| C17 | C18 | O1 | H18 | 180.0° | 180.0° |
| C18 | C17 | C19 | H19 | 2.3° | 0.1° |
| C15 | C14 | C13 | N2 | 8.8° | 179.8° |
| C15 | C14 | C13 | C20 | 179.7° | 179.8° |
| C15 | C14 | C20 | C19 | 3.1° | 0.5° |
| C15 | C14 | C13 | C21 | 172.2° | 0.2° |
| C14 | C15 | C16 | H15 | 178.0° | 180.0° |
| C15 | C14 | C20 | H20 | 177.0° | 179.7° |
| C17 | C19 | C20 | C14 | 2.1° | 0.6° |
| C17 | C19 | C20 | H19 | 180.0° | 179.6° |
| C19 | C17 | C16 | H15 | 179.1° | 179.9° |
| C19 | C17 | C18 | H16 | 144.2° | 29.9° |
| C19 | C17 | C18 | H17 | 24.4° | 150.0° |
| C17 | C19 | C20 | H20 | 177.9° | 179.6° |
| C13 | N2 | C12 | H13 | 180.0° | 179.9° |
| N2 | C13 | C14 | C21 | 178.9° | 180.0° |
| N2 | C13 | C14 | C20 | 171.4° | 0.1° |
| C13 | N2 | C12 | N3 | 179.7° | 180.0° |
| C13 | N2 | C12 | C11 | 1.8° | 0.0° |
| N2 | C13 | C21 | C11 | 0.2° | 0.0° |
| N2 | C13 | C21 | H21 | 179.8° | 180.0° |
| C12 | N2 | C13 | C14 | 179.9° | 180.0° |
| N2 | C12 | N3 | C11 | 177.6° | 180.0° |
| N2 | C12 | N3 | C22 | 177.5° | 179.9° |
| C12 | N2 | C13 | C21 | 1.0° | 0.0° |
| N2 | C12 | C11 | C21 | 1.9° | 0.0° |
| N2 | C12 | C11 | C10 | 178.5° | 180.0° |
| C13 | C14 | C20 | C19 | 177.2° | 179.7° |
| C14 | C13 | C21 | C11 | 178.9° | 180.0° |
| C14 | C13 | N2 | H13 | 0.2° | 0.1° |
| C13 | C14 | C15 | H14 | 2.8° | 0.1° |
| C13 | C14 | C20 | H20 | 2.8° | 0.1° |
| C14 | C13 | C21 | H21 | 1.1° | 0.0° |
| C14 | C20 | C19 | H20 | 180.0° | 179.8° |
| C20 | C14 | C13 | C21 | 7.5° | 180.0° |
| C20 | C14 | C15 | H14 | 177.0° | 179.8° |
| C14 | C20 | C19 | H19 | 177.9° | 179.8° |
| C12 | N3 | C22 | N4 | 1.4° | 0.2° |
| N3 | C12 | C11 | C21 | 179.8° | 180.0° |
| N3 | C12 | C11 | C10 | 0.6° | 0.0° |
| N3 | C12 | N2 | H13 | 0.3° | 0.1° |
| C12 | N3 | C22 | H22 | 178.6° | 180.0° |
| C22 | N3 | C12 | C11 | 0.1° | 0.0° |
| N3 | C22 | N4 | H22 | 180.0° | 179.8° |
| N3 | C22 | N4 | C10 | 1.9° | 0.4° |
| C13 | C21 | C11 | C12 | 1.2° | 0.0° |
| C13 | C21 | C11 | H21 | 180.0° | 180.0° |
| C13 | C21 | C11 | C10 | 179.2° | 180.0° |
| C21 | C13 | N2 | H13 | 179.0° | 179.9° |
| C12 | C11 | C21 | C10 | 179.5° | 180.0° |
| C12 | C11 | C10 | N4 | 0.1° | 0.3° |
| C12 | C11 | C10 | N1 | 179.3° | 180.0° |
| C11 | C12 | N2 | H13 | 178.2° | 180.0° |
| C12 | C11 | C21 | H21 | 178.8° | 180.0° |
| C22 | N4 | C10 | C11 | 1.0° | 0.5° |
| C22 | N4 | C10 | N1 | 178.3° | 179.8° |
| C21 | C11 | C10 | N4 | 179.6° | 179.8° |
| C21 | C11 | C10 | N1 | 1.2° | 0.1° |
| C11 | C10 | N4 | N1 | 179.3° | 179.7° |
| C11 | C10 | N1 | C2 | 16.0° | 180.0° |
| C11 | C10 | N1 | C1 | 165.3° | 56.0° |
| C10 | C11 | C21 | H21 | 0.8° | 0.0° |
| N4 | C10 | N1 | C2 | 164.8° | 0.3° |
| N4 | C10 | N1 | C1 | 13.9° | 124.2° |
| C10 | N4 | C22 | H22 | 178.0° | 179.8° |
| C10 | N1 | C2 | C1 | 178.8° | 124.0° |
| C10 | N1 | C2 | C3 | 89.0° | 170.0° |
| C10 | N1 | C1 | H1 | 180.0° | 176.1° |
| C10 | N1 | C1 | H2 | 60.0° | 56.1° |
| C10 | N1 | C1 | H3 | 60.0° | 63.9° |
| C10 | N1 | C2 | H4 | 150.0° | 70.0° |
| C10 | N1 | C2 | H5 | 31.9° | 50.0° |
| N1 | C2 | C3 | H4 | 120.9° | 119.9° |
| N1 | C2 | C3 | H5 | 120.9° | 120.0° |
| N1 | C2 | C3 | C9 | 157.4° | 90.3° |
| N1 | C2 | C3 | C4 | 23.0° | 90.0° |
| C2 | N1 | C1 | H1 | 1.2° | 60.0° |
| C2 | N1 | C1 | H2 | 121.2° | 180.0° |
| C2 | N1 | C1 | H3 | 118.8° | 60.0° |
| N1 | C2 | H4 | H5 | 117.0° | 120.0° |
| C1 | N1 | C2 | C3 | 92.2° | 66.0° |
| N1 | C1 | H1 | H2 | 120.0° | 120.0° |
| N1 | C1 | H1 | H3 | 120.0° | 120.0° |
| N1 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | N1 | C2 | H4 | 28.7° | 54.0° |
| C1 | N1 | C2 | H5 | 146.8° | 174.0° |
| C2 | C3 | C9 | C4 | 179.6° | 179.7° |
| C2 | C3 | C9 | C8 | 179.8° | 179.8° |
| C2 | C3 | C4 | C5 | 178.3° | 180.0° |
| C3 | C2 | H4 | H5 | 117.1° | 120.1° |
| C2 | C3 | C4 | H6 | 1.8° | 0.1° |
| C2 | C3 | C9 | H12 | 0.2° | 0.0° |
| C3 | C9 | C8 | H12 | 180.0° | 179.8° |
| C3 | C9 | C8 | C7 | 0.7° | 0.5° |
| C9 | C3 | C4 | C5 | 1.3° | 0.3° |
| C9 | C3 | C2 | H4 | 81.7° | 149.7° |
| C9 | C3 | C2 | H5 | 36.4° | 29.7° |
| C9 | C3 | C4 | H6 | 178.7° | 179.7° |
| C3 | C9 | C8 | H11 | 179.3° | 179.7° |
| C8 | C9 | C3 | C4 | 0.2° | 0.5° |
| C9 | C8 | C7 | H11 | 180.0° | 179.7° |
| C9 | C8 | C7 | C5 | 0.3° | 0.3° |
| C9 | C8 | C7 | H10 | 179.7° | 179.7° |
| C3 | C4 | C5 | H6 | 180.0° | 179.9° |
| C3 | C4 | C5 | C7 | 2.3° | 0.1° |
| C3 | C4 | C5 | C6 | 179.4° | 180.0° |
| C4 | C3 | C2 | H4 | 97.9° | 29.9° |
| C4 | C3 | C2 | H5 | 144.0° | 150.0° |
| C4 | C3 | C9 | H12 | 179.8° | 179.7° |
| C8 | C7 | C5 | C4 | 1.8° | 0.1° |
| C8 | C7 | C5 | H10 | 180.0° | 179.9° |
| C8 | C7 | C5 | C6 | 178.9° | 180.0° |
| C7 | C8 | C9 | H12 | 179.3° | 179.7° |
| C4 | C5 | C7 | C6 | 177.1° | 179.9° |
| C4 | C5 | C6 | H7 | 91.5° | 90.0° |
| C4 | C5 | C6 | H8 | 148.5° | 150.0° |
| C4 | C5 | C6 | H9 | 28.5° | 30.0° |
| C4 | C5 | C7 | H10 | 178.2° | 179.9° |
| C7 | C5 | C4 | H6 | 177.7° | 179.9° |
| C7 | C5 | C6 | H7 | 91.5° | 89.9° |
| C7 | C5 | C6 | H8 | 28.6° | 30.1° |
| C7 | C5 | C6 | H9 | 148.5° | 150.1° |
| C5 | C7 | C8 | H11 | 179.7° | 179.9° |
| C6 | C5 | C4 | H6 | 0.6° | 0.1° |
| C5 | C6 | H7 | H8 | 120.0° | 120.0° |
| C5 | C6 | H7 | H9 | 120.0° | 120.0° |
| C5 | C6 | H8 | H9 | 120.0° | 120.0° |
| C6 | C5 | C7 | H10 | 1.1° | 0.1° |
| H1 | C1 | H2 | H3 | 120.0° | 120.1° |
| H7 | C6 | H8 | H9 | 120.0° | 119.9° |
| H10 | C7 | C8 | H11 | 0.3° | 0.0° |
| H11 | C8 | C9 | H12 | 0.7° | 0.0° |
| H14 | C15 | C16 | H15 | 2.1° | 0.1° |
| H16 | C18 | O1 | H18 | 59.9° | 60.1° |
| H17 | C18 | O1 | H18 | 59.8° | 60.0° |
| H19 | C19 | C20 | H20 | 2.1° | 0.0° |
