RZF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C13 | doub | 1.36Å | 1.37Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.42Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.42Å | Aromatic |
| C10 | N3 | sing | 1.31Å | 1.33Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C16 | sing | 1.42Å | 1.42Å | Aromatic |
| N3 | C9 | doub | 1.33Å | 1.34Å | Aromatic |
| C14 | C15 | doub | 1.36Å | 1.37Å | Aromatic |
| C14 | CL | sing | 1.74Å | 1.74Å | |
| C16 | C15 | sing | 1.40Å | 1.42Å | Aromatic |
| C16 | C8 | doub | 1.41Å | 1.43Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | N2 | sing | 1.47Å | 1.47Å | |
| C6 | C5 | sing | 1.55Å | 1.53Å | |
| C8 | N2 | sing | 1.40Å | 1.43Å | |
| N2 | C7 | sing | 1.35Å | 1.36Å | |
| C5 | C4 | sing | 1.54Å | 1.55Å | |
| C7 | C4 | sing | 1.51Å | 1.54Å | |
| C7 | O1 | doub | 1.21Å | 1.22Å | |
| C4 | C3 | sing | 1.52Å | 1.55Å | |
| C4 | C17 | sing | 1.50Å | 1.53Å | |
| C3 | N1 | sing | 1.46Å | 1.46Å | |
| C | N | sing | 1.47Å | 1.45Å | |
| N | C1 | sing | 1.35Å | 1.33Å | |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C22 | sing | 1.40Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C1 | O | doub | 1.21Å | 1.23Å | |
| C2 | N1 | sing | 1.46Å | 1.45Å | |
| N1 | C23 | sing | 1.35Å | 1.36Å | |
| CL1 | C19 | sing | 1.74Å | 1.74Å | |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C23 | sing | 1.48Å | 1.47Å | |
| C22 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | O2 | doub | 1.22Å | 1.22Å | |
| C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| N | H12 | sing | 0.97Å | 1.00Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C3 | H17 | sing | 1.09Å | 1.10Å | |
| C3 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.08Å | 1.08Å | |
| C9 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | C11 | 121.0° | 119.5° |
| C12 | C13 | C14 | 119.6° | 121.1° |
| C12 | C13 | H6 | 120.2° | 119.4° |
| C13 | C12 | H19 | 119.5° | 120.3° |
| C12 | C11 | C10 | 123.3° | 121.9° |
| C12 | C11 | C16 | 119.0° | 119.4° |
| C11 | C12 | H19 | 119.5° | 120.3° |
| C11 | C10 | N3 | 124.2° | 120.2° |
| C10 | C11 | C16 | 117.8° | 118.7° |
| C11 | C10 | H5 | 117.9° | 119.9° |
| C10 | N3 | C9 | 117.3° | 122.8° |
| N3 | C10 | H5 | 117.9° | 119.9° |
| C13 | C14 | C15 | 122.3° | 121.0° |
| C13 | C14 | CL | 118.8° | 119.5° |
| C14 | C13 | H6 | 120.2° | 119.5° |
| C11 | C16 | C15 | 118.7° | 119.6° |
| C11 | C16 | C8 | 117.8° | 118.2° |
| N3 | C9 | C8 | 125.2° | 121.6° |
| N3 | C9 | H20 | 117.4° | 119.2° |
| C15 | C14 | CL | 118.8° | 119.5° |
| C14 | C15 | C16 | 119.5° | 119.5° |
| C14 | C15 | H7 | 120.3° | 120.3° |
| C15 | C16 | C8 | 123.4° | 122.1° |
| C16 | C15 | H7 | 120.2° | 120.3° |
| C16 | C8 | C9 | 117.7° | 118.4° |
| C16 | C8 | N2 | 119.8° | 120.8° |
| C9 | C8 | N2 | 122.5° | 120.8° |
| C8 | C9 | H20 | 117.4° | 119.2° |
| N2 | C6 | C5 | 103.3° | 105.5° |
| C6 | N2 | C8 | 122.4° | 124.3° |
| C6 | N2 | C7 | 112.7° | 111.3° |
| N2 | C6 | H3 | 111.0° | 110.2° |
| N2 | C6 | H4 | 111.0° | 110.3° |
| C6 | C5 | C4 | 103.3° | 101.7° |
| C6 | C5 | H1 | 111.0° | 111.0° |
| C6 | C5 | H2 | 111.0° | 111.0° |
| C5 | C6 | H3 | 111.0° | 110.2° |
| C5 | C6 | H4 | 111.0° | 110.3° |
| C8 | N2 | C7 | 124.9° | 124.4° |
| N2 | C7 | C4 | 108.4° | 110.0° |
| N2 | C7 | O1 | 125.5° | 125.0° |
| C5 | C4 | C7 | 102.5° | 104.6° |
| C5 | C4 | C3 | 112.8° | 110.0° |
| C5 | C4 | C17 | 114.9° | 109.8° |
| C4 | C5 | H1 | 111.0° | 111.0° |
| C4 | C5 | H2 | 111.0° | 111.0° |
| C4 | C7 | O1 | 126.1° | 125.0° |
| C7 | C4 | C3 | 108.7° | 110.7° |
| C7 | C4 | C17 | 112.2° | 110.5° |
| C3 | C4 | C17 | 105.8° | 111.1° |
| C4 | C3 | N1 | 111.1° | 111.0° |
| C4 | C3 | H17 | 109.1° | 109.2° |
| C4 | C3 | H18 | 109.0° | 109.1° |
| C4 | C17 | C18 | 121.3° | 120.9° |
| C4 | C17 | C22 | 118.7° | 119.3° |
| C3 | N1 | C2 | 116.2° | 119.5° |
| C3 | N1 | C23 | 122.1° | 121.1° |
| N1 | C3 | H17 | 109.0° | 109.2° |
| N1 | C3 | H18 | 109.1° | 109.2° |
| C | N | C1 | 122.2° | 120.0° |
| C | N | H12 | 118.9° | 120.0° |
| N | C | H13 | 109.5° | 109.5° |
| N | C | H14 | 109.5° | 109.5° |
| N | C | H15 | 109.5° | 109.5° |
| N | C1 | C2 | 118.0° | 120.0° |
| N | C1 | O | 121.9° | 120.0° |
| C1 | N | H12 | 118.9° | 120.0° |
| C18 | C17 | C22 | 119.6° | 119.8° |
| C17 | C18 | C19 | 119.0° | 120.0° |
| C17 | C18 | H16 | 120.5° | 120.0° |
| C17 | C22 | C23 | 121.5° | 119.0° |
| C17 | C22 | C21 | 119.8° | 120.0° |
| C18 | C19 | CL1 | 119.0° | 119.8° |
| C18 | C19 | C20 | 122.0° | 120.4° |
| C19 | C18 | H16 | 120.5° | 120.0° |
| C2 | C1 | O | 120.1° | 120.0° |
| C1 | C2 | N1 | 116.4° | 109.5° |
| C1 | C2 | H10 | 107.7° | 109.5° |
| C1 | C2 | H11 | 107.7° | 109.5° |
| C2 | N1 | C23 | 120.3° | 119.4° |
| N1 | C2 | H10 | 107.7° | 109.5° |
| N1 | C2 | H11 | 107.7° | 109.5° |
| N1 | C23 | C22 | 116.4° | 119.6° |
| N1 | C23 | O2 | 122.1° | 120.2° |
| CL1 | C19 | C20 | 119.0° | 119.8° |
| C19 | C20 | C21 | 119.2° | 120.2° |
| C19 | C20 | H8 | 120.4° | 119.9° |
| C23 | C22 | C21 | 118.6° | 121.1° |
| C22 | C23 | O2 | 121.4° | 120.2° |
| C22 | C21 | C20 | 120.4° | 119.7° |
| C22 | C21 | H9 | 119.8° | 120.2° |
| C21 | C20 | H8 | 120.4° | 119.9° |
| C20 | C21 | H9 | 119.8° | 120.2° |
| H1 | C5 | H2 | 109.5° | 110.9° |
| H3 | C6 | H4 | 109.5° | 110.3° |
| H10 | C2 | H11 | 109.5° | 109.5° |
| H13 | C | H14 | 109.5° | 109.4° |
| H13 | C | H15 | 109.4° | 109.5° |
| H14 | C | H15 | 109.5° | 109.5° |
| H17 | C3 | H18 | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | C11 | H19 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 179.6° | 180.0° |
| C12 | C13 | C14 | H6 | 180.0° | 180.0° |
| C13 | C12 | C11 | C16 | 0.3° | 0.0° |
| C12 | C13 | C14 | C15 | 1.6° | 0.0° |
| C12 | C13 | C14 | CL | 174.7° | 179.9° |
| C12 | C11 | C10 | C16 | 179.9° | 180.0° |
| C12 | C11 | C10 | N3 | 179.5° | 180.0° |
| C11 | C12 | C13 | C14 | 0.7° | 0.0° |
| C12 | C11 | C16 | C15 | 0.6° | 0.1° |
| C12 | C11 | C16 | C8 | 179.8° | 180.0° |
| C12 | C11 | C10 | H5 | 0.5° | 0.0° |
| C11 | C12 | C13 | H6 | 179.3° | 180.0° |
| C11 | C10 | N3 | H5 | 180.0° | 180.0° |
| C11 | C10 | N3 | C9 | 0.6° | 0.1° |
| C10 | C11 | C16 | C15 | 179.3° | 179.9° |
| C10 | C11 | C16 | C8 | 0.1° | 0.0° |
| C10 | C11 | C12 | H19 | 0.4° | 0.0° |
| N3 | C10 | C11 | C16 | 0.5° | 0.0° |
| C10 | N3 | C9 | C8 | 0.4° | 0.1° |
| C10 | N3 | C9 | H20 | 179.6° | 180.0° |
| C13 | C14 | C15 | CL | 176.3° | 180.0° |
| C13 | C14 | C15 | C16 | 1.4° | 0.1° |
| C13 | C14 | C15 | H7 | 178.6° | 180.0° |
| C14 | C13 | C12 | H19 | 179.2° | 180.0° |
| C11 | C16 | C15 | C14 | 0.3° | 0.1° |
| C11 | C16 | C15 | C8 | 179.2° | 179.9° |
| C11 | C16 | C8 | C9 | 0.1° | 0.0° |
| C11 | C16 | C8 | N2 | 177.0° | 180.0° |
| C16 | C11 | C10 | H5 | 179.5° | 180.0° |
| C11 | C16 | C15 | H7 | 179.7° | 180.0° |
| C16 | C11 | C12 | H19 | 179.7° | 180.0° |
| N3 | C9 | C8 | C16 | 0.0° | 0.0° |
| N3 | C9 | C8 | H20 | 180.0° | 179.9° |
| N3 | C9 | C8 | N2 | 176.7° | 180.0° |
| C9 | N3 | C10 | H5 | 179.4° | 180.0° |
| C14 | C15 | C16 | H7 | 180.0° | 179.9° |
| C14 | C15 | C16 | C8 | 178.9° | 180.0° |
| C15 | C14 | C13 | H6 | 178.4° | 180.0° |
| CL | C14 | C15 | C16 | 174.9° | 179.9° |
| CL | C14 | C13 | H6 | 5.3° | 0.0° |
| CL | C14 | C15 | H7 | 5.1° | 0.0° |
| C15 | C16 | C8 | C9 | 179.1° | 179.9° |
| C15 | C16 | C8 | N2 | 2.2° | 0.1° |
| C16 | C8 | C9 | N2 | 176.8° | 180.0° |
| C16 | C8 | N2 | C6 | 95.4° | 90.0° |
| C16 | C8 | N2 | C7 | 83.2° | 90.0° |
| C8 | C16 | C15 | H7 | 1.1° | 0.1° |
| C16 | C8 | C9 | H20 | 179.9° | 179.9° |
| C9 | C8 | N2 | C6 | 87.9° | 90.0° |
| C9 | C8 | N2 | C7 | 93.6° | 90.0° |
| N2 | C6 | C5 | H3 | 119.0° | 118.9° |
| N2 | C6 | C5 | H4 | 119.0° | 119.0° |
| C6 | N2 | C8 | C7 | 178.6° | 180.0° |
| N2 | C6 | C5 | C4 | 29.7° | 25.1° |
| C6 | N2 | C7 | C4 | 0.3° | 0.6° |
| C6 | N2 | C7 | O1 | 178.8° | 179.4° |
| N2 | C6 | C5 | H1 | 148.7° | 143.2° |
| N2 | C6 | C5 | H2 | 89.4° | 93.0° |
| N2 | C6 | H3 | H4 | 122.8° | 122.0° |
| C5 | C6 | N2 | C8 | 162.2° | 163.1° |
| C5 | C6 | N2 | C7 | 19.1° | 16.9° |
| C6 | C5 | C4 | H1 | 119.0° | 118.1° |
| C6 | C5 | C4 | H2 | 119.0° | 118.1° |
| C6 | C5 | C4 | C7 | 29.6° | 24.4° |
| C6 | C5 | C4 | C3 | 87.1° | 143.3° |
| C6 | C5 | C4 | C17 | 151.6° | 94.1° |
| C6 | C5 | H1 | H2 | 122.9° | 123.9° |
| C5 | C6 | H3 | H4 | 122.9° | 122.0° |
| C8 | N2 | C7 | C4 | 178.4° | 179.4° |
| C8 | N2 | C7 | O1 | 0.1° | 0.6° |
| C8 | N2 | C6 | H3 | 78.8° | 77.9° |
| C8 | N2 | C6 | H4 | 43.2° | 44.0° |
| N2 | C8 | C9 | H20 | 3.3° | 0.1° |
| N2 | C7 | C4 | C5 | 19.2° | 15.9° |
| N2 | C7 | C4 | O1 | 178.5° | 180.0° |
| N2 | C7 | C4 | C3 | 100.4° | 134.3° |
| N2 | C7 | C4 | C17 | 143.0° | 102.2° |
| C7 | N2 | C6 | H3 | 99.9° | 102.1° |
| C7 | N2 | C6 | H4 | 138.1° | 135.9° |
| C5 | C4 | C7 | C3 | 119.6° | 118.4° |
| C5 | C4 | C7 | C17 | 123.8° | 118.1° |
| C5 | C4 | C7 | O1 | 162.3° | 164.1° |
| C5 | C4 | C3 | C17 | 126.4° | 121.8° |
| C5 | C4 | C3 | N1 | 178.5° | 170.9° |
| C5 | C4 | C17 | C18 | 23.1° | 26.4° |
| C5 | C4 | C17 | C22 | 164.7° | 153.5° |
| C4 | C5 | H1 | H2 | 122.9° | 123.8° |
| C4 | C5 | C6 | H3 | 89.3° | 93.9° |
| C4 | C5 | C6 | H4 | 148.7° | 144.1° |
| C5 | C4 | C3 | H17 | 58.3° | 50.5° |
| C5 | C4 | C3 | H18 | 61.2° | 68.7° |
| C7 | C4 | C3 | C17 | 120.7° | 123.2° |
| C7 | C4 | C3 | N1 | 65.6° | 74.0° |
| C7 | C4 | C17 | C18 | 93.4° | 88.5° |
| C7 | C4 | C17 | C22 | 78.8° | 91.7° |
| C7 | C4 | C5 | H1 | 148.6° | 142.6° |
| C7 | C4 | C5 | H2 | 89.4° | 93.6° |
| C7 | C4 | C3 | H17 | 54.6° | 165.6° |
| C7 | C4 | C3 | H18 | 174.1° | 46.3° |
| O1 | C7 | C4 | C3 | 78.1° | 45.7° |
| O1 | C7 | C4 | C17 | 38.5° | 77.8° |
| C4 | C3 | N1 | H17 | 120.2° | 120.4° |
| C4 | C3 | N1 | H18 | 120.2° | 120.3° |
| C3 | C4 | C17 | C18 | 148.2° | 148.3° |
| C3 | C4 | C17 | C22 | 39.6° | 31.6° |
| C4 | C3 | N1 | C2 | 151.2° | 140.4° |
| C4 | C3 | N1 | C23 | 42.3° | 39.4° |
| C3 | C4 | C5 | H1 | 31.9° | 98.6° |
| C3 | C4 | C5 | H2 | 153.9° | 25.3° |
| C4 | C3 | H17 | H18 | 119.2° | 119.2° |
| C17 | C4 | C3 | N1 | 55.1° | 49.1° |
| C4 | C17 | C18 | C22 | 172.2° | 179.9° |
| C4 | C17 | C18 | C19 | 169.4° | 179.5° |
| C4 | C17 | C22 | C23 | 6.7° | 0.6° |
| C4 | C17 | C22 | C21 | 171.1° | 179.2° |
| C17 | C4 | C5 | H1 | 89.4° | 24.0° |
| C17 | C4 | C5 | H2 | 32.6° | 147.8° |
| C4 | C17 | C18 | H16 | 10.6° | 0.5° |
| C17 | C4 | C3 | H17 | 175.3° | 71.3° |
| C17 | C4 | C3 | H18 | 65.2° | 169.5° |
| C3 | N1 | C2 | C1 | 113.7° | 85.8° |
| C3 | N1 | C2 | C23 | 166.8° | 179.8° |
| C3 | N1 | C23 | C22 | 6.5° | 7.9° |
| C3 | N1 | C23 | O2 | 175.3° | 172.1° |
| C3 | N1 | C2 | H10 | 125.3° | 154.2° |
| C3 | N1 | C2 | H11 | 7.3° | 34.2° |
| N1 | C3 | H17 | H18 | 119.3° | 119.3° |
| C | N | C1 | H12 | 180.0° | 179.9° |
| C | N | C1 | C2 | 167.8° | 180.0° |
| C | N | C1 | O | 10.7° | 0.1° |
| N | C | H13 | H14 | 120.0° | 120.0° |
| N | C | H13 | H15 | 120.0° | 120.0° |
| N | C | H14 | H15 | 120.0° | 120.0° |
| N | C1 | C2 | O | 178.6° | 180.0° |
| N | C1 | C2 | N1 | 6.2° | 174.6° |
| N | C1 | C2 | H10 | 127.2° | 65.3° |
| N | C1 | C2 | H11 | 114.8° | 54.7° |
| C1 | N | C | H13 | 180.0° | 60.0° |
| C1 | N | C | H14 | 60.0° | 59.9° |
| C1 | N | C | H15 | 60.0° | 180.0° |
| C17 | C18 | C19 | H16 | 180.0° | 180.0° |
| C17 | C18 | C19 | CL1 | 175.3° | 179.7° |
| C17 | C18 | C19 | C20 | 2.4° | 0.0° |
| C18 | C17 | C22 | C23 | 179.1° | 179.2° |
| C18 | C17 | C22 | C21 | 1.3° | 1.0° |
| C22 | C17 | C18 | C19 | 2.8° | 0.7° |
| C17 | C22 | C23 | N1 | 12.7° | 13.0° |
| C17 | C22 | C23 | C21 | 177.9° | 179.8° |
| C17 | C22 | C23 | O2 | 165.5° | 166.9° |
| C17 | C22 | C21 | C20 | 0.6° | 0.5° |
| C17 | C22 | C21 | H9 | 179.4° | 179.4° |
| C22 | C17 | C18 | H16 | 177.2° | 179.3° |
| C18 | C19 | CL1 | C20 | 177.8° | 179.7° |
| C18 | C19 | C20 | C21 | 0.5° | 0.5° |
| C18 | C19 | C20 | H8 | 179.5° | 179.5° |
| C1 | C2 | N1 | H10 | 121.0° | 120.0° |
| C1 | C2 | N1 | H11 | 121.0° | 120.0° |
| C1 | C2 | N1 | C23 | 79.5° | 94.4° |
| C1 | C2 | H10 | H11 | 116.9° | 120.0° |
| C2 | C1 | N | H12 | 12.2° | 0.0° |
| O | C1 | C2 | N1 | 175.2° | 5.3° |
| O | C1 | C2 | H10 | 54.2° | 114.7° |
| O | C1 | C2 | H11 | 63.8° | 125.3° |
| O | C1 | N | H12 | 169.3° | 180.0° |
| C2 | N1 | C23 | C22 | 172.5° | 171.8° |
| C2 | N1 | C23 | O2 | 9.3° | 8.1° |
| N1 | C2 | H10 | H11 | 116.9° | 120.0° |
| C2 | N1 | C3 | H17 | 31.0° | 99.2° |
| C2 | N1 | C3 | H18 | 88.6° | 20.0° |
| N1 | C23 | C22 | O2 | 178.2° | 179.9° |
| N1 | C23 | C22 | C21 | 169.4° | 167.2° |
| C23 | N1 | C2 | H10 | 41.5° | 25.6° |
| C23 | N1 | C2 | H11 | 159.5° | 145.6° |
| C23 | N1 | C3 | H17 | 162.5° | 81.0° |
| C23 | N1 | C3 | H18 | 78.0° | 159.7° |
| CL1 | C19 | C20 | C21 | 177.1° | 179.8° |
| CL1 | C19 | C20 | H8 | 2.8° | 0.2° |
| CL1 | C19 | C18 | H16 | 4.7° | 0.3° |
| C19 | C20 | C21 | C22 | 1.0° | 0.2° |
| C19 | C20 | C21 | H8 | 180.0° | 180.0° |
| C19 | C20 | C21 | H9 | 179.0° | 179.9° |
| C20 | C19 | C18 | H16 | 177.6° | 180.0° |
| C23 | C22 | C21 | C20 | 177.3° | 179.7° |
| C23 | C22 | C21 | H9 | 2.7° | 0.4° |
| C21 | C22 | C23 | O2 | 12.4° | 12.9° |
| C22 | C21 | C20 | H9 | 180.0° | 179.9° |
| C22 | C21 | C20 | H8 | 179.0° | 179.8° |
| H1 | C5 | C6 | H3 | 29.7° | 24.2° |
| H1 | C5 | C6 | H4 | 92.3° | 97.8° |
| H2 | C5 | C6 | H3 | 151.6° | 148.1° |
| H2 | C5 | C6 | H4 | 29.6° | 26.0° |
| H6 | C13 | C12 | H19 | 0.8° | 0.0° |
| H8 | C20 | C21 | H9 | 1.0° | 0.1° |
| H12 | N | C | H13 | 0.0° | 120.1° |
| H12 | N | C | H14 | 120.0° | 120.0° |
| H12 | N | C | H15 | 120.0° | 0.0° |
| H13 | C | H14 | H15 | 120.0° | 120.0° |
