7CR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C13 | sing | 1.74Å | 1.76Å | |
| C12 | C13 | doub | 1.38Å | 1.37Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| CL | C11 | sing | 1.74Å | 1.78Å | |
| C11 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.41Å | Aromatic |
| C9 | C8 | sing | 1.51Å | 1.53Å | |
| O3 | C19 | doub | 1.22Å | 1.27Å | |
| C4 | C3 | sing | 1.53Å | 1.54Å | |
| C4 | N1 | sing | 1.47Å | 1.47Å | |
| O4 | C19 | sing | 1.34Å | 1.37Å | |
| O4 | C20 | sing | 1.36Å | 1.32Å | |
| C3 | N | sing | 1.47Å | 1.49Å | |
| C19 | N2 | sing | 1.35Å | 1.34Å | |
| O2 | C8 | sing | 1.45Å | 1.46Å | |
| O2 | C7 | sing | 1.35Å | 1.48Å | |
| C20 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| C20 | C18 | sing | 1.39Å | 1.48Å | Aromatic |
| C21 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| N2 | C18 | sing | 1.39Å | 1.34Å | |
| C1 | C | sing | 1.53Å | 1.55Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| N1 | C7 | sing | 1.35Å | 1.35Å | |
| N1 | C5 | sing | 1.47Å | 1.46Å | |
| C18 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C | sing | 1.51Å | 1.50Å | |
| C15 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C7 | O1 | doub | 1.21Å | 1.24Å | |
| C | O | sing | 1.43Å | 1.43Å | |
| N | C2 | sing | 1.47Å | 1.49Å | |
| N | C6 | sing | 1.47Å | 1.49Å | |
| C17 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| C17 | H18 | sing | 1.08Å | 1.08Å | |
| C21 | H19 | sing | 1.08Å | 1.08Å | |
| N2 | H20 | sing | 0.97Å | 1.00Å | |
| C | H21 | sing | 1.09Å | 1.10Å | |
| O | H22 | sing | 0.97Å | 0.95Å | |
| C14 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C13 | C12 | 117.9° | 120.0° |
| CL1 | C13 | C14 | 119.1° | 120.0° |
| C13 | C12 | C11 | 117.7° | 120.0° |
| C12 | C13 | C14 | 122.9° | 120.0° |
| C13 | C12 | H16 | 121.1° | 120.0° |
| C12 | C11 | CL | 113.0° | 120.0° |
| C12 | C11 | C10 | 121.7° | 120.0° |
| C11 | C12 | H16 | 121.2° | 120.0° |
| C13 | C14 | C9 | 120.0° | 120.0° |
| C13 | C14 | H24 | 120.0° | 120.0° |
| CL | C11 | C10 | 125.3° | 120.0° |
| C11 | C10 | C9 | 119.6° | 120.0° |
| C11 | C10 | H15 | 120.2° | 120.0° |
| C14 | C9 | C10 | 118.0° | 120.0° |
| C14 | C9 | C8 | 119.4° | 120.0° |
| C9 | C14 | H24 | 120.0° | 120.0° |
| C10 | C9 | C8 | 122.5° | 120.0° |
| C9 | C10 | H15 | 120.2° | 120.0° |
| C9 | C8 | O2 | 114.9° | 109.5° |
| C9 | C8 | H13 | 108.1° | 109.5° |
| C9 | C8 | H14 | 108.1° | 109.5° |
| O3 | C19 | O4 | 123.9° | 125.3° |
| O3 | C19 | N2 | 121.6° | 125.3° |
| C3 | C4 | N1 | 111.7° | 108.5° |
| C4 | C3 | N | 112.7° | 109.3° |
| C4 | C3 | H5 | 108.7° | 109.5° |
| C4 | C3 | H6 | 108.6° | 109.5° |
| C3 | C4 | H7 | 108.9° | 109.7° |
| C3 | C4 | H8 | 108.9° | 109.6° |
| C4 | N1 | C7 | 122.6° | 120.9° |
| C4 | N1 | C5 | 114.9° | 118.3° |
| N1 | C4 | H7 | 108.9° | 109.7° |
| N1 | C4 | H8 | 108.9° | 109.6° |
| C19 | O4 | C20 | 103.0° | 109.2° |
| O4 | C19 | N2 | 114.6° | 109.5° |
| O4 | C20 | C21 | 130.0° | 133.0° |
| O4 | C20 | C18 | 110.7° | 107.2° |
| C3 | N | C2 | 116.1° | 111.0° |
| C3 | N | C6 | 112.7° | 111.3° |
| N | C3 | H5 | 108.7° | 109.5° |
| N | C3 | H6 | 108.7° | 109.5° |
| C19 | N2 | C18 | 107.5° | 107.5° |
| C19 | N2 | H20 | 126.3° | 126.3° |
| C8 | O2 | C7 | 129.5° | 117.0° |
| O2 | C8 | H13 | 108.1° | 109.5° |
| O2 | C8 | H14 | 108.1° | 109.4° |
| O2 | C7 | N1 | 118.3° | 120.0° |
| O2 | C7 | O1 | 120.1° | 120.0° |
| C21 | C20 | C18 | 119.3° | 119.8° |
| C20 | C21 | C15 | 119.3° | 119.9° |
| C20 | C21 | H19 | 120.3° | 120.1° |
| C20 | C18 | N2 | 104.2° | 106.6° |
| C20 | C18 | C17 | 120.5° | 120.0° |
| C21 | C15 | C | 119.4° | 119.8° |
| C21 | C15 | C16 | 120.0° | 120.3° |
| C15 | C21 | H19 | 120.3° | 120.0° |
| N2 | C18 | C17 | 135.3° | 133.4° |
| C18 | N2 | H20 | 126.2° | 126.2° |
| C | C1 | C2 | 114.2° | 109.5° |
| C1 | C | C15 | 111.6° | 109.5° |
| C1 | C | O | 113.1° | 109.5° |
| C | C1 | H1 | 108.3° | 109.5° |
| C | C1 | H2 | 108.3° | 109.5° |
| C1 | C | H21 | 106.7° | 109.5° |
| C1 | C2 | N | 116.6° | 109.5° |
| C2 | C1 | H1 | 108.3° | 109.4° |
| C2 | C1 | H2 | 108.3° | 109.4° |
| C1 | C2 | H3 | 107.7° | 109.4° |
| C1 | C2 | H4 | 107.6° | 109.5° |
| C7 | N1 | C5 | 122.4° | 120.9° |
| N1 | C7 | O1 | 121.6° | 120.0° |
| N1 | C5 | C6 | 106.4° | 108.5° |
| N1 | C5 | H9 | 110.2° | 109.6° |
| N1 | C5 | H10 | 110.2° | 109.8° |
| C18 | C17 | C16 | 118.3° | 119.8° |
| C18 | C17 | H18 | 120.8° | 120.1° |
| C | C15 | C16 | 120.5° | 119.9° |
| C15 | C | O | 109.5° | 109.4° |
| C15 | C | H21 | 107.4° | 109.5° |
| C15 | C16 | C17 | 122.5° | 120.2° |
| C15 | C16 | H17 | 118.8° | 119.9° |
| O | C | H21 | 108.2° | 109.4° |
| C | O | H22 | 109.5° | 114.0° |
| C2 | N | C6 | 108.6° | 111.0° |
| N | C2 | H3 | 107.6° | 109.5° |
| N | C2 | H4 | 107.7° | 109.5° |
| N | C6 | C5 | 114.1° | 109.3° |
| N | C6 | H11 | 108.3° | 109.5° |
| N | C6 | H12 | 108.3° | 109.5° |
| C17 | C16 | H17 | 118.7° | 119.9° |
| C16 | C17 | H18 | 120.8° | 120.0° |
| C6 | C5 | H9 | 110.2° | 109.6° |
| C6 | C5 | H10 | 110.3° | 109.6° |
| C5 | C6 | H11 | 108.3° | 109.5° |
| C5 | C6 | H12 | 108.3° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.6° |
| H3 | C2 | H4 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.4° | 109.5° |
| H7 | C4 | H8 | 109.5° | 109.8° |
| H9 | C5 | H10 | 109.4° | 109.6° |
| H11 | C6 | H12 | 109.5° | 109.5° |
| H13 | C8 | H14 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C13 | C12 | C14 | 178.5° | 179.9° |
| CL1 | C13 | C12 | C11 | 178.7° | 180.0° |
| CL1 | C13 | C14 | C9 | 179.4° | 180.0° |
| CL1 | C13 | C12 | H16 | 1.3° | 0.1° |
| CL1 | C13 | C14 | H24 | 0.6° | 0.1° |
| C13 | C12 | C11 | H16 | 180.0° | 179.9° |
| C13 | C12 | C11 | CL | 179.6° | 180.0° |
| C13 | C12 | C11 | C10 | 0.0° | 0.0° |
| C12 | C13 | C14 | C9 | 0.9° | 0.0° |
| C12 | C13 | C14 | H24 | 179.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.2° | 0.0° |
| C12 | C11 | CL | C10 | 179.6° | 180.0° |
| C12 | C11 | C10 | C9 | 0.4° | 0.0° |
| C12 | C11 | C10 | H15 | 179.6° | 179.7° |
| C13 | C14 | C9 | H24 | 180.0° | 179.9° |
| C13 | C14 | C9 | C10 | 1.3° | 0.0° |
| C13 | C14 | C9 | C8 | 178.3° | 179.8° |
| C14 | C13 | C12 | H16 | 179.7° | 180.0° |
| CL | C11 | C10 | C9 | 180.0° | 180.0° |
| CL | C11 | C10 | H15 | 0.0° | 0.4° |
| CL | C11 | C12 | H16 | 0.4° | 0.0° |
| C11 | C10 | C9 | C14 | 1.1° | 0.0° |
| C11 | C10 | C9 | H15 | 180.0° | 179.6° |
| C11 | C10 | C9 | C8 | 178.0° | 179.7° |
| C10 | C11 | C12 | H16 | 180.0° | 179.9° |
| C14 | C9 | C10 | C8 | 176.9° | 179.8° |
| C14 | C9 | C8 | O2 | 6.5° | 90.2° |
| C14 | C9 | C8 | H13 | 114.3° | 149.8° |
| C14 | C9 | C8 | H14 | 127.3° | 29.7° |
| C14 | C9 | C10 | H15 | 178.9° | 179.7° |
| C10 | C9 | C8 | O2 | 170.4° | 90.0° |
| C10 | C9 | C8 | H13 | 68.8° | 30.0° |
| C10 | C9 | C8 | H14 | 49.6° | 150.1° |
| C10 | C9 | C14 | H24 | 178.7° | 179.9° |
| C9 | C8 | O2 | H13 | 120.8° | 120.0° |
| C9 | C8 | O2 | H14 | 120.8° | 120.0° |
| C9 | C8 | O2 | C7 | 173.1° | 180.0° |
| C9 | C8 | H13 | H14 | 117.5° | 120.0° |
| C8 | C9 | C10 | H15 | 2.0° | 0.1° |
| C8 | C9 | C14 | H24 | 1.6° | 0.3° |
| O3 | C19 | O4 | N2 | 179.8° | 180.0° |
| O3 | C19 | O4 | C20 | 179.7° | 180.0° |
| O3 | C19 | N2 | C18 | 179.7° | 180.0° |
| O3 | C19 | N2 | H20 | 0.3° | 0.0° |
| C3 | C4 | N1 | H7 | 120.4° | 119.8° |
| C3 | C4 | N1 | H8 | 120.3° | 119.6° |
| C4 | C3 | N | H5 | 120.5° | 120.0° |
| C4 | C3 | N | H6 | 120.5° | 120.0° |
| C3 | C4 | N1 | C7 | 162.3° | 128.8° |
| C3 | C4 | N1 | C5 | 18.7° | 51.1° |
| C4 | C3 | N | C2 | 176.6° | 172.7° |
| C4 | C3 | N | C6 | 50.4° | 63.1° |
| C4 | C3 | H5 | H6 | 118.5° | 120.0° |
| C3 | C4 | H7 | H8 | 119.0° | 120.5° |
| N1 | C4 | C3 | N | 39.2° | 53.8° |
| C4 | N1 | C7 | O2 | 20.5° | 180.0° |
| C4 | N1 | C7 | C5 | 179.0° | 180.0° |
| C4 | N1 | C7 | O1 | 161.8° | 0.0° |
| C4 | N1 | C5 | C6 | 63.4° | 51.2° |
| N1 | C4 | C3 | H5 | 159.8° | 173.8° |
| N1 | C4 | C3 | H6 | 81.2° | 66.2° |
| N1 | C4 | H7 | H8 | 119.0° | 120.5° |
| C4 | N1 | C5 | H9 | 56.2° | 68.6° |
| C4 | N1 | C5 | H10 | 177.1° | 171.0° |
| C19 | O4 | C20 | C21 | 179.8° | 180.0° |
| C19 | O4 | C20 | C18 | 0.1° | 0.0° |
| O4 | C19 | N2 | C18 | 0.1° | 0.0° |
| O4 | C19 | N2 | H20 | 179.9° | 180.0° |
| C20 | O4 | C19 | N2 | 0.1° | 0.0° |
| O4 | C20 | C21 | C18 | 179.7° | 180.0° |
| O4 | C20 | C21 | C15 | 179.9° | 180.0° |
| O4 | C20 | C18 | N2 | 0.0° | 0.0° |
| O4 | C20 | C18 | C17 | 180.0° | 179.7° |
| O4 | C20 | C21 | H19 | 0.1° | 0.0° |
| C3 | N | C2 | C1 | 41.0° | 170.0° |
| C3 | N | C2 | C6 | 128.3° | 124.3° |
| C3 | N | C6 | C5 | 4.3° | 63.1° |
| C3 | N | C2 | H3 | 162.0° | 70.1° |
| C3 | N | C2 | H4 | 80.1° | 50.0° |
| N | C3 | H5 | H6 | 118.5° | 120.1° |
| N | C3 | C4 | H7 | 159.6° | 173.6° |
| N | C3 | C4 | H8 | 81.1° | 65.9° |
| C3 | N | C6 | H11 | 125.0° | 56.8° |
| C3 | N | C6 | H12 | 116.3° | 176.9° |
| C19 | N2 | C18 | C20 | 0.0° | 0.0° |
| C19 | N2 | C18 | H20 | 180.0° | 179.9° |
| C19 | N2 | C18 | C17 | 179.9° | 179.7° |
| C8 | O2 | C7 | N1 | 142.1° | 180.0° |
| C8 | O2 | C7 | O1 | 40.1° | 0.0° |
| O2 | C8 | H13 | H14 | 117.5° | 120.0° |
| O2 | C7 | N1 | O1 | 177.7° | 180.0° |
| O2 | C7 | N1 | C5 | 158.5° | 0.0° |
| C7 | O2 | C8 | H13 | 66.0° | 60.0° |
| C7 | O2 | C8 | H14 | 52.3° | 60.1° |
| C20 | C21 | C15 | H19 | 180.0° | 179.9° |
| C21 | C20 | C18 | N2 | 179.8° | 180.0° |
| C21 | C20 | C18 | C17 | 0.2° | 0.3° |
| C20 | C21 | C15 | C | 179.2° | 180.0° |
| C20 | C21 | C15 | C16 | 0.5° | 0.2° |
| C18 | C20 | C21 | C15 | 0.2° | 0.1° |
| C20 | C18 | N2 | C17 | 180.0° | 179.7° |
| C20 | C18 | C17 | C16 | 0.7° | 0.2° |
| C20 | C18 | C17 | H18 | 179.3° | 179.7° |
| C18 | C20 | C21 | H19 | 179.8° | 180.0° |
| C20 | C18 | N2 | H20 | 179.9° | 179.9° |
| C21 | C15 | C | C1 | 128.2° | 99.7° |
| C21 | C15 | C | C16 | 179.8° | 179.7° |
| C21 | C15 | C | O | 105.7° | 140.2° |
| C21 | C15 | C16 | C17 | 1.0° | 0.3° |
| C21 | C15 | C16 | H17 | 179.0° | 179.7° |
| C21 | C15 | C | H21 | 11.5° | 20.3° |
| N2 | C18 | C17 | C16 | 179.4° | 179.9° |
| N2 | C18 | C17 | H18 | 0.6° | 0.1° |
| C | C1 | C2 | H1 | 120.7° | 120.0° |
| C | C1 | C2 | H2 | 120.7° | 120.0° |
| C1 | C | C15 | O | 126.0° | 120.0° |
| C1 | C | C15 | H21 | 116.7° | 120.0° |
| C1 | C | C15 | C16 | 51.5° | 80.0° |
| C1 | C | O | H21 | 118.0° | 120.0° |
| C | C1 | C2 | N | 162.9° | 180.0° |
| C | C1 | H1 | H2 | 117.8° | 120.1° |
| C | C1 | C2 | H3 | 41.9° | 60.0° |
| C | C1 | C2 | H4 | 76.1° | 60.0° |
| C1 | C | O | H22 | 180.0° | 60.0° |
| C2 | C1 | C | C15 | 124.4° | 175.0° |
| C2 | C1 | C | O | 0.3° | 65.0° |
| C1 | C2 | N | H3 | 121.0° | 119.9° |
| C1 | C2 | N | H4 | 121.0° | 120.0° |
| C1 | C2 | N | C6 | 169.2° | 65.7° |
| C2 | C1 | H1 | H2 | 117.8° | 120.0° |
| C1 | C2 | H3 | H4 | 116.8° | 120.0° |
| C2 | C1 | C | H21 | 118.5° | 55.0° |
| C7 | N1 | C5 | C6 | 117.6° | 128.8° |
| C7 | N1 | C4 | H7 | 77.4° | 9.1° |
| C7 | N1 | C4 | H8 | 41.9° | 111.5° |
| C7 | N1 | C5 | H9 | 122.9° | 111.5° |
| C7 | N1 | C5 | H10 | 2.0° | 9.0° |
| C5 | N1 | C7 | O1 | 19.3° | 180.0° |
| N1 | C5 | C6 | N | 50.6° | 53.8° |
| N1 | C5 | C6 | H9 | 119.5° | 119.7° |
| N1 | C5 | C6 | H10 | 119.5° | 120.0° |
| C5 | N1 | C4 | H7 | 101.6° | 170.9° |
| C5 | N1 | C4 | H8 | 139.0° | 68.5° |
| N1 | C5 | H9 | H10 | 121.4° | 120.6° |
| N1 | C5 | C6 | H11 | 70.1° | 66.2° |
| N1 | C5 | C6 | H12 | 171.3° | 173.8° |
| C18 | C17 | C16 | C15 | 1.1° | 0.0° |
| C18 | C17 | C16 | H18 | 180.0° | 180.0° |
| C18 | C17 | C16 | H17 | 178.9° | 180.0° |
| C17 | C18 | N2 | H20 | 0.1° | 0.3° |
| C15 | C | O | H21 | 116.8° | 120.0° |
| C | C15 | C16 | C17 | 178.7° | 180.0° |
| C15 | C | C1 | H1 | 114.9° | 65.1° |
| C15 | C | C1 | H2 | 3.7° | 55.0° |
| C | C15 | C16 | H17 | 1.3° | 0.0° |
| C | C15 | C21 | H19 | 0.8° | 0.0° |
| C15 | C | O | H22 | 54.8° | 60.0° |
| C16 | C15 | C | O | 74.5° | 40.0° |
| C15 | C16 | C17 | H17 | 180.0° | 180.0° |
| C15 | C16 | C17 | H18 | 178.9° | 180.0° |
| C16 | C15 | C21 | H19 | 179.5° | 179.7° |
| C16 | C15 | C | H21 | 168.2° | 160.0° |
| O | C | C1 | H1 | 121.0° | 54.9° |
| O | C | C1 | H2 | 120.3° | 175.0° |
| C2 | N | C6 | C5 | 134.5° | 172.8° |
| N | C2 | C1 | H1 | 76.4° | 60.0° |
| N | C2 | C1 | H2 | 42.2° | 60.1° |
| N | C2 | H3 | H4 | 116.8° | 120.1° |
| C2 | N | C3 | H5 | 62.9° | 52.8° |
| C2 | N | C3 | H6 | 56.1° | 67.3° |
| C2 | N | C6 | H11 | 104.8° | 67.3° |
| C2 | N | C6 | H12 | 13.8° | 52.8° |
| N | C6 | C5 | H11 | 120.7° | 120.0° |
| N | C6 | C5 | H12 | 120.7° | 120.0° |
| C6 | N | C2 | H3 | 69.8° | 54.3° |
| C6 | N | C2 | H4 | 48.2° | 174.3° |
| C6 | N | C3 | H5 | 170.9° | 176.9° |
| C6 | N | C3 | H6 | 70.1° | 56.9° |
| N | C6 | C5 | H9 | 69.0° | 65.9° |
| N | C6 | C5 | H10 | 170.1° | 173.8° |
| N | C6 | H11 | H12 | 117.9° | 120.1° |
| C6 | C5 | H9 | H10 | 121.4° | 120.4° |
| C5 | C6 | H11 | H12 | 117.9° | 120.0° |
| H1 | C1 | C2 | H3 | 162.6° | 59.9° |
| H1 | C1 | C2 | H4 | 44.6° | 179.9° |
| H1 | C1 | C | H21 | 2.2° | 174.9° |
| H2 | C1 | C2 | H3 | 78.8° | 180.0° |
| H2 | C1 | C2 | H4 | 163.2° | 60.0° |
| H2 | C1 | C | H21 | 120.8° | 65.0° |
| H5 | C3 | C4 | H7 | 79.9° | 66.5° |
| H5 | C3 | C4 | H8 | 39.4° | 54.1° |
| H6 | C3 | C4 | H7 | 39.1° | 53.6° |
| H6 | C3 | C4 | H8 | 158.4° | 174.2° |
| H9 | C5 | C6 | H11 | 170.4° | 174.1° |
| H9 | C5 | C6 | H12 | 51.7° | 54.1° |
| H10 | C5 | C6 | H11 | 49.4° | 53.8° |
| H10 | C5 | C6 | H12 | 69.2° | 66.2° |
| H17 | C16 | C17 | H18 | 1.1° | 0.0° |
| H21 | C | O | H22 | 61.9° | 180.0° |
