UDV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C16 | sing | 1.74Å | 1.74Å | |
| C16 | C17 | doub | 1.38Å | 1.37Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.37Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| N4 | C20 | doub | 1.31Å | 1.32Å | Aromatic |
| N4 | N5 | sing | 1.40Å | 1.37Å | Aromatic |
| C20 | C19 | sing | 1.41Å | 1.41Å | Aromatic |
| C13 | C9 | sing | 1.48Å | 1.49Å | |
| C21 | N5 | sing | 1.46Å | 1.46Å | |
| N5 | C22 | sing | 1.35Å | 1.34Å | Aromatic |
| C19 | C22 | doub | 1.36Å | 1.38Å | Aromatic |
| C19 | C6 | sing | 1.49Å | 1.48Å | |
| C7 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | N3 | doub | 1.29Å | 1.28Å | |
| C9 | C8 | sing | 1.47Å | 1.50Å | |
| C6 | C5 | sing | 1.40Å | 1.38Å | Aromatic |
| N3 | C10 | sing | 1.47Å | 1.45Å | |
| C8 | C3 | doub | 1.40Å | 1.41Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | N2 | sing | 1.40Å | 1.43Å | |
| C10 | C11 | sing | 1.52Å | 1.50Å | |
| C10 | C12 | sing | 1.52Å | 1.50Å | |
| C10 | C2 | sing | 1.51Å | 1.44Å | |
| C11 | C12 | sing | 1.53Å | 1.50Å | |
| N2 | C2 | sing | 1.36Å | 1.40Å | Aromatic |
| N2 | C1 | sing | 1.36Å | 1.37Å | Aromatic |
| C2 | N1 | doub | 1.30Å | 1.30Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.49Å | |
| C1 | N | doub | 1.31Å | 1.31Å | Aromatic |
| N1 | N | sing | 1.29Å | 1.40Å | Aromatic |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C5 | H18 | sing | 1.08Å | 1.08Å | |
| C4 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C16 | C17 | 119.6° | 119.8° |
| CL | C16 | C15 | 118.9° | 119.9° |
| C17 | C16 | C15 | 121.5° | 120.3° |
| C16 | C17 | C18 | 119.1° | 120.1° |
| C16 | C17 | H13 | 120.4° | 120.0° |
| C16 | C15 | C14 | 119.3° | 120.1° |
| C16 | C15 | H7 | 120.4° | 120.0° |
| C17 | C18 | C13 | 120.6° | 119.9° |
| C18 | C17 | H13 | 120.4° | 119.9° |
| C17 | C18 | H14 | 119.7° | 120.0° |
| C15 | C14 | C13 | 121.0° | 119.8° |
| C15 | C14 | H6 | 119.5° | 120.1° |
| C14 | C15 | H7 | 120.4° | 119.9° |
| C18 | C13 | C14 | 118.5° | 119.8° |
| C18 | C13 | C9 | 120.6° | 120.2° |
| C13 | C18 | H14 | 119.7° | 120.1° |
| C14 | C13 | C9 | 120.9° | 120.1° |
| C13 | C14 | H6 | 119.5° | 120.1° |
| C20 | N4 | N5 | 103.9° | 108.5° |
| N4 | C20 | C19 | 112.2° | 108.1° |
| N4 | C20 | H8 | 123.8° | 125.9° |
| N4 | N5 | C21 | 119.6° | 125.9° |
| N4 | N5 | C22 | 112.6° | 108.2° |
| C20 | C19 | C22 | 104.3° | 107.6° |
| C20 | C19 | C6 | 127.4° | 126.2° |
| C19 | C20 | H8 | 123.9° | 126.0° |
| C13 | C9 | N3 | 113.7° | 116.1° |
| C13 | C9 | C8 | 117.9° | 116.1° |
| C21 | N5 | C22 | 127.8° | 125.9° |
| N5 | C21 | H9 | 109.5° | 109.4° |
| N5 | C21 | H10 | 109.5° | 109.5° |
| N5 | C21 | H11 | 109.4° | 109.5° |
| N5 | C22 | C19 | 106.8° | 107.6° |
| N5 | C22 | H12 | 126.6° | 126.1° |
| C22 | C19 | C6 | 128.2° | 126.2° |
| C19 | C22 | H12 | 126.6° | 126.2° |
| C19 | C6 | C7 | 120.8° | 120.0° |
| C19 | C6 | C5 | 120.1° | 120.0° |
| C6 | C7 | C8 | 121.3° | 120.7° |
| C7 | C6 | C5 | 119.0° | 119.9° |
| C6 | C7 | H1 | 119.3° | 119.6° |
| C7 | C8 | C9 | 118.6° | 117.0° |
| C7 | C8 | C3 | 118.2° | 118.8° |
| C8 | C7 | H1 | 119.3° | 119.7° |
| N3 | C9 | C8 | 123.7° | 127.8° |
| C9 | N3 | C10 | 124.4° | 120.3° |
| C9 | C8 | C3 | 123.2° | 124.2° |
| C6 | C5 | C4 | 120.6° | 119.7° |
| C6 | C5 | H18 | 119.7° | 120.1° |
| N3 | C10 | C11 | 118.0° | 118.5° |
| N3 | C10 | C12 | 118.4° | 118.7° |
| N3 | C10 | C2 | 108.3° | 112.7° |
| C8 | C3 | C4 | 119.8° | 120.0° |
| C8 | C3 | N2 | 123.4° | 122.7° |
| C5 | C4 | C3 | 121.1° | 120.9° |
| C4 | C5 | H18 | 119.7° | 120.1° |
| C5 | C4 | H19 | 119.4° | 119.5° |
| C4 | C3 | N2 | 116.7° | 117.3° |
| C3 | C4 | H19 | 119.5° | 119.6° |
| C3 | N2 | C2 | 123.8° | 125.7° |
| C3 | N2 | C1 | 130.7° | 128.3° |
| C11 | C10 | C12 | 59.9° | 60.3° |
| C11 | C10 | C2 | 121.6° | 118.7° |
| C10 | C11 | C12 | 60.0° | 59.8° |
| C10 | C11 | H2 | 120.0° | 117.5° |
| C10 | C11 | H3 | 120.0° | 117.5° |
| C12 | C10 | C2 | 123.9° | 118.7° |
| C10 | C12 | C11 | 60.1° | 59.8° |
| C10 | C12 | H4 | 120.0° | 117.5° |
| C10 | C12 | H5 | 120.0° | 117.5° |
| C10 | C2 | N2 | 122.9° | 123.7° |
| C10 | C2 | N1 | 127.5° | 128.7° |
| C12 | C11 | H2 | 120.0° | 117.6° |
| C12 | C11 | H3 | 120.0° | 117.5° |
| C11 | C12 | H4 | 120.0° | 117.5° |
| C11 | C12 | H5 | 120.0° | 117.5° |
| C2 | N2 | C1 | 105.3° | 105.9° |
| N2 | C2 | N1 | 109.6° | 107.5° |
| N2 | C1 | C | 125.4° | 126.6° |
| N2 | C1 | N | 109.3° | 106.9° |
| C2 | N1 | N | 107.5° | 109.6° |
| C | C1 | N | 125.2° | 126.5° |
| C1 | C | H15 | 109.5° | 109.5° |
| C1 | C | H16 | 109.5° | 109.5° |
| C1 | C | H17 | 109.4° | 109.5° |
| C1 | N | N1 | 108.3° | 109.9° |
| H2 | C11 | H3 | 109.5° | 115.5° |
| H4 | C12 | H5 | 109.5° | 115.6° |
| H9 | C21 | H10 | 109.5° | 109.5° |
| H9 | C21 | H11 | 109.5° | 109.5° |
| H10 | C21 | H11 | 109.4° | 109.5° |
| H15 | C | H16 | 109.5° | 109.4° |
| H15 | C | H17 | 109.5° | 109.5° |
| H16 | C | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C16 | C17 | C15 | 179.6° | 179.9° |
| CL | C16 | C17 | C18 | 179.9° | 180.0° |
| CL | C16 | C15 | C14 | 179.6° | 179.8° |
| CL | C16 | C15 | H7 | 0.4° | 0.2° |
| CL | C16 | C17 | H13 | 0.1° | 0.1° |
| C16 | C17 | C18 | H13 | 180.0° | 179.8° |
| C17 | C16 | C15 | C14 | 0.9° | 0.1° |
| C16 | C17 | C18 | C13 | 0.2° | 0.4° |
| C17 | C16 | C15 | H7 | 179.2° | 180.0° |
| C16 | C17 | C18 | H14 | 179.8° | 180.0° |
| C15 | C16 | C17 | C18 | 0.5° | 0.2° |
| C16 | C15 | C14 | H7 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 0.9° | 0.1° |
| C16 | C15 | C14 | H6 | 179.1° | 179.9° |
| C15 | C16 | C17 | H13 | 179.5° | 180.0° |
| C17 | C18 | C13 | H14 | 180.0° | 179.5° |
| C17 | C18 | C13 | C14 | 0.2° | 0.5° |
| C17 | C18 | C13 | C9 | 179.9° | 179.8° |
| C15 | C14 | C13 | C18 | 0.6° | 0.2° |
| C15 | C14 | C13 | H6 | 180.0° | 180.0° |
| C15 | C14 | C13 | C9 | 179.6° | 180.0° |
| C18 | C13 | C14 | C9 | 179.9° | 179.7° |
| C18 | C13 | C9 | N3 | 38.1° | 154.2° |
| C18 | C13 | C9 | C8 | 165.2° | 25.7° |
| C18 | C13 | C14 | H6 | 179.4° | 179.8° |
| C13 | C18 | C17 | H13 | 179.8° | 179.7° |
| C14 | C13 | C9 | N3 | 141.8° | 25.5° |
| C14 | C13 | C9 | C8 | 14.9° | 154.5° |
| C13 | C14 | C15 | H7 | 179.1° | 180.0° |
| C14 | C13 | C18 | H14 | 179.7° | 180.0° |
| N4 | C20 | C19 | H8 | 180.0° | 180.0° |
| C20 | N4 | N5 | C21 | 180.0° | 179.9° |
| C20 | N4 | N5 | C22 | 0.2° | 0.4° |
| N4 | C20 | C19 | C22 | 0.7° | 0.1° |
| N4 | C20 | C19 | C6 | 179.0° | 179.7° |
| N5 | N4 | C20 | C19 | 0.3° | 0.2° |
| N4 | N5 | C21 | C22 | 179.7° | 179.4° |
| N4 | N5 | C22 | C19 | 0.7° | 0.5° |
| N5 | N4 | C20 | H8 | 179.7° | 179.7° |
| N4 | N5 | C21 | H9 | 0.0° | 90.5° |
| N4 | N5 | C21 | H10 | 120.0° | 29.4° |
| N4 | N5 | C21 | H11 | 120.0° | 149.5° |
| N4 | N5 | C22 | H12 | 179.3° | 179.6° |
| C20 | C19 | C22 | N5 | 0.8° | 0.3° |
| C20 | C19 | C22 | C6 | 178.3° | 179.7° |
| C20 | C19 | C6 | C7 | 14.8° | 0.4° |
| C20 | C19 | C6 | C5 | 164.0° | 179.7° |
| C20 | C19 | C22 | H12 | 179.2° | 179.7° |
| C13 | C9 | C8 | C7 | 59.8° | 40.4° |
| C13 | C9 | N3 | C8 | 155.2° | 179.9° |
| C13 | C9 | N3 | C10 | 166.0° | 178.2° |
| C13 | C9 | C8 | C3 | 119.5° | 137.9° |
| C9 | C13 | C14 | H6 | 0.4° | 0.1° |
| C9 | C13 | C18 | H14 | 0.1° | 0.3° |
| C21 | N5 | C22 | C19 | 179.5° | 180.0° |
| N5 | C21 | H9 | H10 | 120.0° | 120.0° |
| N5 | C21 | H9 | H11 | 120.0° | 120.0° |
| N5 | C21 | H10 | H11 | 119.9° | 120.1° |
| C21 | N5 | C22 | H12 | 0.5° | 0.1° |
| N5 | C22 | C19 | H12 | 180.0° | 179.9° |
| N5 | C22 | C19 | C6 | 179.1° | 180.0° |
| C22 | N5 | C21 | H9 | 179.8° | 90.1° |
| C22 | N5 | C21 | H10 | 59.7° | 150.0° |
| C22 | N5 | C21 | H11 | 60.2° | 29.9° |
| C22 | C19 | C6 | C7 | 167.3° | 180.0° |
| C22 | C19 | C6 | C5 | 13.9° | 0.1° |
| C22 | C19 | C20 | H8 | 179.3° | 180.0° |
| C19 | C6 | C7 | C5 | 178.8° | 179.9° |
| C19 | C6 | C7 | C8 | 179.3° | 179.8° |
| C19 | C6 | C5 | C4 | 179.0° | 179.2° |
| C19 | C6 | C7 | H1 | 0.7° | 0.1° |
| C6 | C19 | C20 | H8 | 1.0° | 0.3° |
| C6 | C19 | C22 | H12 | 0.8° | 0.1° |
| C19 | C6 | C5 | H18 | 1.0° | 0.7° |
| C6 | C7 | C8 | H1 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 179.6° | 176.9° |
| C6 | C7 | C8 | C3 | 0.3° | 1.4° |
| C7 | C6 | C5 | C4 | 0.2° | 0.7° |
| C7 | C6 | C5 | H18 | 179.8° | 179.3° |
| C7 | C8 | C9 | N3 | 146.0° | 139.7° |
| C7 | C8 | C9 | C3 | 179.3° | 178.3° |
| C8 | C7 | C6 | C5 | 0.5° | 0.2° |
| C7 | C8 | C3 | C4 | 1.3° | 1.7° |
| C7 | C8 | C3 | N2 | 178.1° | 177.1° |
| N3 | C9 | C8 | C3 | 34.7° | 42.1° |
| C9 | N3 | C10 | C11 | 71.6° | 156.8° |
| C9 | N3 | C10 | C12 | 140.7° | 87.0° |
| C9 | N3 | C10 | C2 | 71.6° | 58.3° |
| C8 | C9 | N3 | C10 | 10.8° | 1.7° |
| C9 | C8 | C3 | C4 | 179.4° | 176.5° |
| C9 | C8 | C3 | N2 | 2.6° | 4.7° |
| C9 | C8 | C7 | H1 | 0.4° | 3.0° |
| C6 | C5 | C4 | H18 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.8° | 0.4° |
| C5 | C6 | C7 | H1 | 179.5° | 179.8° |
| C6 | C5 | C4 | H19 | 179.2° | 179.7° |
| N3 | C10 | C11 | C12 | 108.3° | 108.6° |
| N3 | C10 | C11 | C2 | 138.1° | 142.8° |
| N3 | C10 | C12 | C2 | 142.4° | 143.2° |
| N3 | C10 | C2 | N2 | 60.2° | 56.2° |
| N3 | C10 | C2 | N1 | 116.7° | 122.5° |
| N3 | C10 | C11 | H2 | 142.2° | 143.9° |
| N3 | C10 | C11 | H3 | 1.1° | 1.2° |
| N3 | C10 | C12 | H4 | 1.8° | 0.8° |
| N3 | C10 | C12 | H5 | 142.8° | 144.3° |
| C8 | C3 | C4 | C5 | 1.6° | 0.8° |
| C8 | C3 | C4 | N2 | 177.0° | 178.9° |
| C8 | C3 | N2 | C2 | 37.9° | 36.2° |
| C8 | C3 | N2 | C1 | 148.2° | 146.1° |
| C3 | C8 | C7 | H1 | 179.7° | 178.6° |
| C8 | C3 | C4 | H19 | 178.4° | 179.1° |
| C5 | C4 | C3 | H19 | 180.0° | 179.9° |
| C5 | C4 | C3 | N2 | 178.6° | 178.1° |
| C4 | C3 | N2 | C2 | 139.0° | 142.7° |
| C4 | C3 | N2 | C1 | 35.0° | 35.1° |
| C3 | C4 | C5 | H18 | 179.2° | 179.6° |
| C3 | N2 | C2 | C10 | 5.1° | 6.4° |
| C3 | N2 | C2 | C1 | 175.2° | 178.1° |
| C3 | N2 | C2 | N1 | 177.5° | 174.7° |
| C3 | N2 | C1 | C | 4.7° | 5.1° |
| C3 | N2 | C1 | N | 177.1° | 175.2° |
| N2 | C3 | C4 | H19 | 1.4° | 2.0° |
| C11 | C10 | C12 | C2 | 109.9° | 108.5° |
| C10 | C11 | C12 | H2 | 109.5° | 107.4° |
| C10 | C11 | C12 | H3 | 109.5° | 107.5° |
| C11 | C10 | C2 | N2 | 81.4° | 159.0° |
| C11 | C10 | C2 | N1 | 101.7° | 22.3° |
| C10 | C11 | H2 | H3 | 144.7° | 145.7° |
| C11 | C10 | C12 | H4 | 109.5° | 107.4° |
| C11 | C10 | C12 | H5 | 109.5° | 107.4° |
| C12 | C10 | C2 | N2 | 154.2° | 89.2° |
| C12 | C10 | C2 | N1 | 28.9° | 92.2° |
| C10 | C12 | H4 | H5 | 144.7° | 145.8° |
| C10 | C2 | N2 | N1 | 177.4° | 178.9° |
| C10 | C2 | N2 | C1 | 179.7° | 175.4° |
| C10 | C2 | N1 | N | 178.6° | 176.0° |
| C2 | C10 | C11 | H2 | 4.1° | 1.1° |
| C2 | C10 | C11 | H3 | 137.0° | 144.0° |
| C2 | C10 | C12 | H4 | 140.6° | 144.1° |
| C2 | C10 | C12 | H5 | 0.4° | 1.1° |
| C12 | C11 | H2 | H3 | 144.7° | 145.8° |
| C11 | C12 | H4 | H5 | 144.7° | 145.7° |
| C2 | N2 | C1 | C | 179.4° | 176.8° |
| C2 | N2 | C1 | N | 2.3° | 2.9° |
| N2 | C2 | N1 | N | 1.4° | 2.8° |
| C1 | N2 | C2 | N1 | 2.3° | 3.5° |
| N2 | C1 | C | N | 178.0° | 179.6° |
| N2 | C1 | N | N1 | 1.5° | 1.2° |
| N2 | C1 | C | H15 | 178.0° | 90.3° |
| N2 | C1 | C | H16 | 58.0° | 29.7° |
| N2 | C1 | C | H17 | 62.0° | 149.7° |
| C2 | N1 | N | C1 | 0.1° | 1.0° |
| C | C1 | N | N1 | 179.8° | 178.5° |
| C1 | C | H15 | H16 | 120.0° | 120.0° |
| C1 | C | H15 | H17 | 120.0° | 120.1° |
| C1 | C | H16 | H17 | 120.0° | 120.0° |
| N | C1 | C | H15 | 0.0° | 90.1° |
| N | C1 | C | H16 | 120.0° | 150.0° |
| N | C1 | C | H17 | 120.0° | 30.0° |
| H2 | C11 | C12 | H4 | 141.1° | 145.1° |
| H2 | C11 | C12 | H5 | 0.0° | 0.0° |
| H3 | C11 | C12 | H4 | 0.0° | 0.0° |
| H3 | C11 | C12 | H5 | 141.0° | 145.1° |
| H6 | C14 | C15 | H7 | 0.9° | 0.0° |
| H9 | C21 | H10 | H11 | 120.0° | 120.0° |
| H13 | C17 | C18 | H14 | 0.2° | 0.2° |
| H15 | C | H16 | H17 | 120.0° | 120.0° |
| H18 | C5 | C4 | H19 | 0.8° | 0.3° |
