UKZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C09 | C08 | doub | 1.38Å | 1.40Å | Aromatic |
| C09 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| N02 | C10 | sing | 1.40Å | 1.41Å | |
| N02 | C11 | sing | 1.34Å | 1.33Å | |
| C08 | C07 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | O02 | doub | 1.21Å | 1.23Å | |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C07 | C06 | doub | 1.40Å | 1.40Å | Aromatic |
| C13 | C06 | sing | 1.39Å | 1.41Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.50Å | |
| C06 | C05 | sing | 1.48Å | 1.49Å | |
| C05 | N01 | sing | 1.35Å | 1.34Å | |
| C05 | O01 | doub | 1.22Å | 1.23Å | |
| N01 | C04 | sing | 1.46Å | 1.49Å | |
| O03 | C14 | sing | 1.43Å | 1.43Å | |
| C04 | C14 | sing | 1.53Å | 1.54Å | |
| C04 | C03 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.51Å | 1.54Å | |
| C02 | C03 | sing | 1.53Å | 1.54Å | |
| C02 | C01 | sing | 1.53Å | 1.52Å | |
| C15 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | C20 | sing | 1.38Å | 1.42Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | C20 | sing | 1.51Å | 1.52Å | |
| C20 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | CL | sing | 1.74Å | 1.74Å | |
| C17 | H1 | sing | 1.08Å | 1.08Å | |
| C21 | H2 | sing | 1.09Å | 1.10Å | |
| C21 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C02 | H8 | sing | 1.09Å | 1.10Å | |
| C02 | H9 | sing | 1.09Å | 1.10Å | |
| C03 | H10 | sing | 1.09Å | 1.10Å | |
| C03 | H11 | sing | 1.09Å | 1.10Å | |
| C04 | H12 | sing | 1.09Å | 1.10Å | |
| N01 | H13 | sing | 0.97Å | 1.00Å | |
| C07 | H14 | sing | 1.08Å | 1.08Å | |
| C08 | H15 | sing | 1.08Å | 1.08Å | |
| C09 | H16 | sing | 1.08Å | 1.08Å | |
| N02 | H17 | sing | 0.97Å | 1.00Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| O03 | H21 | sing | 0.97Å | 0.95Å | |
| C16 | H22 | sing | 1.08Å | 1.08Å | |
| C18 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C08 | C09 | C10 | 120.4° | 120.4° |
| C09 | C08 | C07 | 119.5° | 120.6° |
| C09 | C08 | H15 | 120.3° | 119.7° |
| C08 | C09 | H16 | 119.8° | 119.8° |
| C09 | C10 | N02 | 129.6° | 130.7° |
| C09 | C10 | C13 | 121.1° | 119.0° |
| C10 | C09 | H16 | 119.8° | 119.8° |
| C10 | N02 | C11 | 111.9° | 112.2° |
| N02 | C10 | C13 | 109.0° | 110.3° |
| C10 | N02 | H17 | 124.1° | 123.9° |
| N02 | C11 | O02 | 125.5° | 126.5° |
| N02 | C11 | C12 | 108.6° | 107.1° |
| C11 | N02 | H17 | 124.1° | 123.9° |
| C08 | C07 | C06 | 119.7° | 119.6° |
| C08 | C07 | H14 | 120.1° | 120.2° |
| C07 | C08 | H15 | 120.2° | 119.7° |
| C10 | C13 | C06 | 118.2° | 120.7° |
| C10 | C13 | C12 | 107.5° | 106.4° |
| O02 | C11 | C12 | 125.8° | 126.5° |
| C11 | C12 | C13 | 103.0° | 104.0° |
| C11 | C12 | H18 | 111.0° | 110.2° |
| C11 | C12 | H19 | 111.0° | 110.7° |
| C07 | C06 | C13 | 120.9° | 119.6° |
| C07 | C06 | C05 | 118.0° | 120.2° |
| C06 | C07 | H14 | 120.1° | 120.2° |
| C06 | C13 | C12 | 134.2° | 132.8° |
| C13 | C06 | C05 | 121.1° | 120.2° |
| C13 | C12 | H18 | 111.0° | 110.6° |
| C13 | C12 | H19 | 111.1° | 110.5° |
| C06 | C05 | N01 | 119.3° | 120.0° |
| C06 | C05 | O01 | 118.9° | 120.0° |
| N01 | C05 | O01 | 121.8° | 120.0° |
| C05 | N01 | C04 | 120.5° | 120.0° |
| C05 | N01 | H13 | 119.7° | 120.0° |
| N01 | C04 | C14 | 107.0° | 109.5° |
| N01 | C04 | C03 | 110.6° | 109.5° |
| N01 | C04 | H12 | 108.6° | 109.5° |
| C04 | N01 | H13 | 119.8° | 120.0° |
| O03 | C14 | C04 | 109.0° | 109.5° |
| O03 | C14 | C15 | 110.3° | 109.5° |
| O03 | C14 | H20 | 109.5° | 109.4° |
| C14 | O03 | H21 | 109.5° | 113.9° |
| C14 | C04 | C03 | 114.4° | 109.4° |
| C04 | C14 | C15 | 111.9° | 109.5° |
| C14 | C04 | H12 | 108.0° | 109.4° |
| C04 | C14 | H20 | 108.1° | 109.4° |
| C04 | C03 | C02 | 111.9° | 109.5° |
| C04 | C03 | H10 | 108.8° | 109.5° |
| C04 | C03 | H11 | 108.8° | 109.5° |
| C03 | C04 | H12 | 108.1° | 109.5° |
| C14 | C15 | C16 | 118.8° | 120.0° |
| C14 | C15 | C20 | 121.2° | 120.0° |
| C15 | C14 | H20 | 108.0° | 109.5° |
| C03 | C02 | C01 | 111.1° | 109.5° |
| C03 | C02 | H8 | 109.1° | 109.5° |
| C03 | C02 | H9 | 109.0° | 109.5° |
| C02 | C03 | H10 | 108.9° | 109.5° |
| C02 | C03 | H11 | 108.9° | 109.4° |
| C02 | C01 | H5 | 109.5° | 109.5° |
| C02 | C01 | H6 | 109.5° | 109.5° |
| C02 | C01 | H7 | 109.5° | 109.4° |
| C01 | C02 | H8 | 109.0° | 109.4° |
| C01 | C02 | H9 | 109.0° | 109.5° |
| C16 | C15 | C20 | 120.0° | 120.0° |
| C15 | C16 | C17 | 120.8° | 120.0° |
| C15 | C16 | H22 | 119.6° | 120.0° |
| C15 | C20 | C21 | 122.2° | 120.0° |
| C15 | C20 | C19 | 117.7° | 120.0° |
| C16 | C17 | C18 | 119.0° | 120.0° |
| C16 | C17 | H1 | 120.5° | 120.0° |
| C17 | C16 | H22 | 119.6° | 120.0° |
| C21 | C20 | C19 | 120.1° | 120.0° |
| C20 | C21 | H2 | 109.5° | 109.5° |
| C20 | C21 | H3 | 109.5° | 109.5° |
| C20 | C21 | H4 | 109.5° | 109.5° |
| C20 | C19 | C18 | 121.8° | 119.9° |
| C20 | C19 | CL | 118.1° | 120.1° |
| C17 | C18 | C19 | 120.4° | 120.0° |
| C18 | C17 | H1 | 120.5° | 120.0° |
| C17 | C18 | H23 | 119.8° | 120.0° |
| C18 | C19 | CL | 119.7° | 120.0° |
| C19 | C18 | H23 | 119.8° | 120.0° |
| H2 | C21 | H3 | 109.5° | 109.5° |
| H2 | C21 | H4 | 109.5° | 109.5° |
| H3 | C21 | H4 | 109.5° | 109.4° |
| H5 | C01 | H6 | 109.5° | 109.5° |
| H5 | C01 | H7 | 109.4° | 109.5° |
| H6 | C01 | H7 | 109.5° | 109.5° |
| H8 | C02 | H9 | 109.5° | 109.5° |
| H10 | C03 | H11 | 109.5° | 109.4° |
| H18 | C12 | H19 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C08 | C09 | C10 | H16 | 180.0° | 179.9° |
| C08 | C09 | C10 | N02 | 175.4° | 179.7° |
| C09 | C08 | C07 | H15 | 180.0° | 179.9° |
| C08 | C09 | C10 | C13 | 2.4° | 0.1° |
| C09 | C08 | C07 | C06 | 4.4° | 0.1° |
| C09 | C08 | C07 | H14 | 175.7° | 180.0° |
| C09 | C10 | N02 | C13 | 173.7° | 179.6° |
| C09 | C10 | N02 | C11 | 176.0° | 179.7° |
| C10 | C09 | C08 | C07 | 3.9° | 0.1° |
| C09 | C10 | C13 | C06 | 1.4° | 0.1° |
| C09 | C10 | C13 | C12 | 175.3° | 180.0° |
| C10 | C09 | C08 | H15 | 176.2° | 180.0° |
| C09 | C10 | N02 | H17 | 4.0° | 0.4° |
| C10 | N02 | C11 | H17 | 180.0° | 179.9° |
| C10 | N02 | C11 | O02 | 179.8° | 180.0° |
| C10 | N02 | C11 | C12 | 2.5° | 0.2° |
| N02 | C10 | C13 | C06 | 175.7° | 179.7° |
| N02 | C10 | C13 | C12 | 1.0° | 0.3° |
| N02 | C10 | C09 | H16 | 4.6° | 0.4° |
| C11 | N02 | C10 | C13 | 2.3° | 0.1° |
| N02 | C11 | O02 | C12 | 176.9° | 179.9° |
| N02 | C11 | C12 | C13 | 1.8° | 0.3° |
| N02 | C11 | C12 | H18 | 117.2° | 118.8° |
| N02 | C11 | C12 | H19 | 120.7° | 118.5° |
| C08 | C07 | C06 | H14 | 180.0° | 180.0° |
| C08 | C07 | C06 | C13 | 3.4° | 0.0° |
| C08 | C07 | C06 | C05 | 174.3° | 180.0° |
| C07 | C08 | C09 | H16 | 176.1° | 180.0° |
| C10 | C13 | C12 | C11 | 0.4° | 0.3° |
| C10 | C13 | C06 | C07 | 1.9° | 0.0° |
| C10 | C13 | C06 | C12 | 175.6° | 180.0° |
| C10 | C13 | C06 | C05 | 175.7° | 180.0° |
| C13 | C10 | C09 | H16 | 177.6° | 180.0° |
| C13 | C10 | N02 | H17 | 177.7° | 179.9° |
| C10 | C13 | C12 | H18 | 118.5° | 118.6° |
| C10 | C13 | C12 | H19 | 119.4° | 118.6° |
| O02 | C11 | C12 | C13 | 179.1° | 179.8° |
| O02 | C11 | N02 | H17 | 0.2° | 0.2° |
| O02 | C11 | C12 | H18 | 60.1° | 61.3° |
| O02 | C11 | C12 | H19 | 62.0° | 61.4° |
| C11 | C12 | C13 | C06 | 176.4° | 179.7° |
| C11 | C12 | C13 | H18 | 119.0° | 118.3° |
| C11 | C12 | C13 | H19 | 118.9° | 118.9° |
| C12 | C11 | N02 | H17 | 177.5° | 179.7° |
| C11 | C12 | H18 | H19 | 123.0° | 122.8° |
| C07 | C06 | C13 | C05 | 177.6° | 180.0° |
| C07 | C06 | C13 | C12 | 173.7° | 180.0° |
| C07 | C06 | C05 | N01 | 20.6° | 0.0° |
| C07 | C06 | C05 | O01 | 159.7° | 180.0° |
| C06 | C07 | C08 | H15 | 175.7° | 180.0° |
| C13 | C06 | C05 | N01 | 157.1° | 180.0° |
| C13 | C06 | C05 | O01 | 22.6° | 0.0° |
| C13 | C06 | C07 | H14 | 176.6° | 180.0° |
| C06 | C13 | C12 | H18 | 57.4° | 61.4° |
| C06 | C13 | C12 | H19 | 64.7° | 61.4° |
| C12 | C13 | C06 | C05 | 8.7° | 0.0° |
| C13 | C12 | H18 | H19 | 123.0° | 122.8° |
| C06 | C05 | N01 | O01 | 179.7° | 180.0° |
| C06 | C05 | N01 | C04 | 178.1° | 180.0° |
| C06 | C05 | N01 | H13 | 1.9° | 0.0° |
| C05 | C06 | C07 | H14 | 5.7° | 0.0° |
| C05 | N01 | C04 | H13 | 180.0° | 180.0° |
| C05 | N01 | C04 | C14 | 91.8° | 155.0° |
| C05 | N01 | C04 | C03 | 143.0° | 85.0° |
| C05 | N01 | C04 | H12 | 24.5° | 35.0° |
| O01 | C05 | N01 | C04 | 1.6° | 0.0° |
| O01 | C05 | N01 | H13 | 178.4° | 180.0° |
| N01 | C04 | C14 | O03 | 57.9° | 64.9° |
| N01 | C04 | C14 | C03 | 122.8° | 120.0° |
| N01 | C04 | C14 | H12 | 116.8° | 120.0° |
| N01 | C04 | C03 | H12 | 118.8° | 120.0° |
| N01 | C04 | C14 | C15 | 179.9° | 175.0° |
| N01 | C04 | C03 | C02 | 64.2° | 65.0° |
| N01 | C04 | C03 | H10 | 175.5° | 55.0° |
| N01 | C04 | C03 | H11 | 56.2° | 175.0° |
| N01 | C04 | C14 | H20 | 61.1° | 55.0° |
| O03 | C14 | C04 | C15 | 122.3° | 120.1° |
| O03 | C14 | C04 | H20 | 118.9° | 120.0° |
| O03 | C14 | C04 | C03 | 65.0° | 55.1° |
| O03 | C14 | C15 | H20 | 119.6° | 120.0° |
| O03 | C14 | C15 | C16 | 28.1° | 25.0° |
| O03 | C14 | C15 | C20 | 154.5° | 155.2° |
| O03 | C14 | C04 | H12 | 174.6° | 175.0° |
| C14 | C04 | C03 | H12 | 120.3° | 119.9° |
| C04 | C14 | C15 | H20 | 118.8° | 120.0° |
| C14 | C04 | C03 | C02 | 174.9° | 175.0° |
| C04 | C14 | C15 | C16 | 93.4° | 95.0° |
| C04 | C14 | C15 | C20 | 83.9° | 84.7° |
| C14 | C04 | C03 | H10 | 54.6° | 65.0° |
| C14 | C04 | C03 | H11 | 64.7° | 55.0° |
| C14 | C04 | N01 | H13 | 88.1° | 25.0° |
| C04 | C14 | O03 | H21 | 180.0° | 60.0° |
| C03 | C04 | C14 | C15 | 57.3° | 65.0° |
| C04 | C03 | C02 | H10 | 120.3° | 120.1° |
| C04 | C03 | C02 | H11 | 120.3° | 120.0° |
| C04 | C03 | C02 | C01 | 172.9° | 180.0° |
| C04 | C03 | C02 | H8 | 66.9° | 60.0° |
| C04 | C03 | C02 | H9 | 52.6° | 60.0° |
| C04 | C03 | H10 | H11 | 118.9° | 120.0° |
| C03 | C04 | N01 | H13 | 37.1° | 95.0° |
| C03 | C04 | C14 | H20 | 176.1° | 175.0° |
| C14 | C15 | C16 | C20 | 177.4° | 179.7° |
| C14 | C15 | C16 | C17 | 178.6° | 179.7° |
| C14 | C15 | C20 | C21 | 1.9° | 0.3° |
| C14 | C15 | C20 | C19 | 175.1° | 179.7° |
| C15 | C14 | C04 | H12 | 63.1° | 55.0° |
| C15 | C14 | O03 | H21 | 56.8° | 60.0° |
| C14 | C15 | C16 | H22 | 1.4° | 0.2° |
| C03 | C02 | C01 | H8 | 120.2° | 120.0° |
| C03 | C02 | C01 | H9 | 120.2° | 120.0° |
| C03 | C02 | C01 | H5 | 180.0° | 180.0° |
| C03 | C02 | C01 | H6 | 60.0° | 60.0° |
| C03 | C02 | C01 | H7 | 60.0° | 60.0° |
| C03 | C02 | H8 | H9 | 119.2° | 120.0° |
| C02 | C03 | H10 | H11 | 118.9° | 119.9° |
| C02 | C03 | C04 | H12 | 54.6° | 55.0° |
| C02 | C01 | H5 | H6 | 120.0° | 120.0° |
| C02 | C01 | H5 | H7 | 120.0° | 120.0° |
| C02 | C01 | H6 | H7 | 120.0° | 119.9° |
| C01 | C02 | H8 | H9 | 119.2° | 120.0° |
| C01 | C02 | C03 | H10 | 52.5° | 60.0° |
| C01 | C02 | C03 | H11 | 66.8° | 60.0° |
| C15 | C16 | C17 | H22 | 180.0° | 179.9° |
| C16 | C15 | C20 | C21 | 179.2° | 179.9° |
| C16 | C15 | C20 | C19 | 2.2° | 0.0° |
| C15 | C16 | C17 | C18 | 0.4° | 0.0° |
| C15 | C16 | C17 | H1 | 179.6° | 180.0° |
| C16 | C15 | C14 | H20 | 147.8° | 145.0° |
| C20 | C15 | C16 | C17 | 1.3° | 0.0° |
| C15 | C20 | C21 | C19 | 176.9° | 180.0° |
| C15 | C20 | C19 | C18 | 6.8° | 0.0° |
| C15 | C20 | C19 | CL | 179.7° | 180.0° |
| C15 | C20 | C21 | H2 | 91.6° | 90.0° |
| C15 | C20 | C21 | H3 | 148.4° | 150.0° |
| C15 | C20 | C21 | H4 | 28.4° | 30.0° |
| C20 | C15 | C14 | H20 | 34.9° | 35.3° |
| C20 | C15 | C16 | H22 | 178.7° | 180.0° |
| C16 | C17 | C18 | H1 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 4.1° | 0.0° |
| C16 | C17 | C18 | H23 | 175.9° | 180.0° |
| C21 | C20 | C19 | C18 | 176.2° | 180.0° |
| C21 | C20 | C19 | CL | 3.3° | 0.1° |
| C20 | C21 | H2 | H3 | 120.0° | 120.1° |
| C20 | C21 | H2 | H4 | 120.0° | 120.0° |
| C20 | C21 | H3 | H4 | 120.0° | 120.0° |
| C20 | C19 | C18 | C17 | 7.9° | 0.0° |
| C20 | C19 | C18 | CL | 172.8° | 180.0° |
| C19 | C20 | C21 | H2 | 91.5° | 90.0° |
| C19 | C20 | C21 | H3 | 28.5° | 30.1° |
| C19 | C20 | C21 | H4 | 148.5° | 150.0° |
| C20 | C19 | C18 | H23 | 172.1° | 180.0° |
| C17 | C18 | C19 | H23 | 180.0° | 180.0° |
| C17 | C18 | C19 | CL | 179.4° | 180.0° |
| C18 | C17 | C16 | H22 | 179.6° | 180.0° |
| C19 | C18 | C17 | H1 | 175.9° | 180.0° |
| CL | C19 | C18 | H23 | 0.6° | 0.0° |
| H1 | C17 | C16 | H22 | 0.4° | 0.1° |
| H1 | C17 | C18 | H23 | 4.1° | 0.0° |
| H2 | C21 | H3 | H4 | 120.0° | 119.9° |
| H5 | C01 | H6 | H7 | 120.0° | 120.0° |
| H5 | C01 | C02 | H8 | 59.8° | 60.0° |
| H5 | C01 | C02 | H9 | 59.8° | 60.0° |
| H6 | C01 | C02 | H8 | 179.7° | 60.0° |
| H6 | C01 | C02 | H9 | 60.2° | 180.0° |
| H7 | C01 | C02 | H8 | 60.2° | 180.0° |
| H7 | C01 | C02 | H9 | 179.8° | 60.0° |
| H8 | C02 | C03 | H10 | 172.7° | 179.9° |
| H8 | C02 | C03 | H11 | 53.4° | 60.0° |
| H9 | C02 | C03 | H10 | 67.7° | 60.0° |
| H9 | C02 | C03 | H11 | 173.0° | 180.0° |
| H10 | C03 | C04 | H12 | 65.8° | 175.1° |
| H11 | C03 | C04 | H12 | 175.0° | 64.9° |
| H12 | C04 | N01 | H13 | 155.5° | 145.0° |
| H12 | C04 | C14 | H20 | 55.7° | 65.0° |
| H14 | C07 | C08 | H15 | 4.3° | 0.1° |
| H15 | C08 | C09 | H16 | 3.9° | 0.1° |
| H20 | C14 | O03 | H21 | 62.0° | 180.0° |
