52K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C23 | sing | 1.74Å | 1.72Å | |
| C23 | C21 | doub | 1.39Å | 1.38Å | Aromatic |
| C23 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | N19 | sing | 1.32Å | 1.39Å | Aromatic |
| C22 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| N19 | C18 | doub | 1.33Å | 1.39Å | Aromatic |
| C20 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C16 | sing | 1.48Å | 1.48Å | |
| C16 | N15 | sing | 1.35Å | 1.39Å | |
| C16 | O17 | doub | 1.22Å | 1.21Å | |
| N15 | C12 | sing | 1.40Å | 1.42Å | |
| N7 | C6 | sing | 1.37Å | 1.37Å | |
| C12 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | N4 | doub | 1.28Å | 1.30Å | |
| C6 | C5 | sing | 1.50Å | 1.53Å | |
| N4 | C2 | sing | 1.46Å | 1.48Å | |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | O3 | sing | 1.43Å | 1.43Å | |
| C9 | C2 | sing | 1.51Å | 1.55Å | |
| C9 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C8 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C13 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| O3 | C1 | sing | 1.43Å | 1.43Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | H9 | sing | 1.08Å | 1.08Å | |
| C22 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| N15 | H12 | sing | 0.97Å | 1.00Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| N7 | H16 | sing | 0.97Å | 1.00Å | |
| N7 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C23 | C21 | 118.8° | 120.4° |
| CL | C23 | C22 | 121.7° | 120.3° |
| C21 | C23 | C22 | 119.4° | 119.3° |
| C23 | C21 | N19 | 120.5° | 120.9° |
| C23 | C21 | H9 | 119.8° | 119.6° |
| C23 | C22 | C20 | 120.4° | 118.5° |
| C23 | C22 | H10 | 119.8° | 120.7° |
| C21 | N19 | C18 | 120.6° | 121.6° |
| N19 | C21 | H9 | 119.8° | 119.5° |
| C22 | C20 | C18 | 120.0° | 119.1° |
| C20 | C22 | H10 | 119.8° | 120.8° |
| C22 | C20 | H11 | 120.0° | 120.4° |
| N19 | C18 | C20 | 119.0° | 120.6° |
| N19 | C18 | C16 | 118.3° | 119.7° |
| C20 | C18 | C16 | 122.6° | 119.7° |
| C18 | C20 | H11 | 120.0° | 120.5° |
| C18 | C16 | N15 | 120.2° | 120.0° |
| C18 | C16 | O17 | 119.5° | 120.0° |
| N15 | C16 | O17 | 120.3° | 120.0° |
| C16 | N15 | C12 | 134.7° | 120.0° |
| C16 | N15 | H12 | 112.6° | 120.0° |
| N15 | C12 | C10 | 114.1° | 120.1° |
| N15 | C12 | C14 | 126.4° | 120.1° |
| C12 | N15 | H12 | 112.7° | 120.0° |
| N7 | C6 | N4 | 118.3° | 118.4° |
| N7 | C6 | C5 | 120.0° | 118.4° |
| C6 | N7 | H16 | 120.0° | 120.0° |
| C6 | N7 | H17 | 120.0° | 120.0° |
| C10 | C12 | C14 | 119.4° | 119.9° |
| C12 | C10 | C9 | 122.2° | 119.9° |
| C12 | C10 | H13 | 118.9° | 120.0° |
| C12 | C14 | C13 | 119.5° | 119.9° |
| C12 | C14 | H14 | 120.2° | 120.1° |
| C10 | C9 | C2 | 122.6° | 119.9° |
| C10 | C9 | C11 | 117.4° | 120.1° |
| C9 | C10 | H13 | 118.9° | 120.0° |
| N4 | C6 | C5 | 121.7° | 123.2° |
| C6 | N4 | C2 | 122.6° | 123.3° |
| C6 | C5 | O3 | 113.7° | 109.8° |
| C6 | C5 | H3 | 108.4° | 109.4° |
| C6 | C5 | H4 | 108.4° | 109.3° |
| N4 | C2 | C9 | 109.8° | 109.3° |
| N4 | C2 | C8 | 107.5° | 109.4° |
| N4 | C2 | C1 | 107.7° | 110.0° |
| C14 | C13 | C11 | 120.7° | 120.1° |
| C13 | C14 | H14 | 120.3° | 120.1° |
| C14 | C13 | H15 | 119.6° | 119.9° |
| C5 | O3 | C1 | 114.1° | 112.7° |
| O3 | C5 | H3 | 108.4° | 109.5° |
| O3 | C5 | H4 | 108.4° | 109.4° |
| C2 | C9 | C11 | 120.0° | 120.0° |
| C9 | C2 | C8 | 112.5° | 109.4° |
| C9 | C2 | C1 | 109.5° | 109.3° |
| C9 | C11 | C13 | 120.7° | 120.1° |
| C9 | C11 | H8 | 119.7° | 119.9° |
| C8 | C2 | C1 | 109.7° | 109.4° |
| C2 | C8 | H5 | 109.5° | 109.5° |
| C2 | C8 | H6 | 109.5° | 109.5° |
| C2 | C8 | H7 | 109.5° | 109.4° |
| C2 | C1 | O3 | 110.1° | 108.4° |
| C2 | C1 | H1 | 109.3° | 109.7° |
| C2 | C1 | H2 | 109.3° | 109.7° |
| C13 | C11 | H8 | 119.7° | 120.0° |
| C11 | C13 | H15 | 119.6° | 120.0° |
| O3 | C1 | H1 | 109.3° | 109.6° |
| O3 | C1 | H2 | 109.3° | 109.7° |
| H1 | C1 | H2 | 109.4° | 109.7° |
| H3 | C5 | H4 | 109.5° | 109.4° |
| H5 | C8 | H6 | 109.4° | 109.5° |
| H5 | C8 | H7 | 109.5° | 109.4° |
| H6 | C8 | H7 | 109.4° | 109.5° |
| H16 | N7 | H17 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C23 | C21 | C22 | 179.4° | 179.7° |
| CL | C23 | C21 | N19 | 179.5° | 180.0° |
| CL | C23 | C22 | C20 | 179.8° | 180.0° |
| CL | C23 | C21 | H9 | 0.5° | 0.0° |
| CL | C23 | C22 | H10 | 0.2° | 0.3° |
| C23 | C21 | N19 | H9 | 180.0° | 180.0° |
| C21 | C23 | C22 | C20 | 0.4° | 0.3° |
| C23 | C21 | N19 | C18 | 0.2° | 0.0° |
| C21 | C23 | C22 | H10 | 179.6° | 180.0° |
| C22 | C23 | C21 | N19 | 0.1° | 0.3° |
| C23 | C22 | C20 | H10 | 180.0° | 179.8° |
| C23 | C22 | C20 | C18 | 0.9° | 0.0° |
| C22 | C23 | C21 | H9 | 179.9° | 179.7° |
| C23 | C22 | C20 | H11 | 179.1° | 180.0° |
| C21 | N19 | C18 | C20 | 0.7° | 0.3° |
| C21 | N19 | C18 | C16 | 178.7° | 180.0° |
| C22 | C20 | C18 | N19 | 1.1° | 0.3° |
| C22 | C20 | C18 | H11 | 180.0° | 180.0° |
| C22 | C20 | C18 | C16 | 179.0° | 180.0° |
| N19 | C18 | C20 | C16 | 177.9° | 179.7° |
| N19 | C18 | C16 | N15 | 22.5° | 0.0° |
| N19 | C18 | C16 | O17 | 157.8° | 180.0° |
| C18 | N19 | C21 | H9 | 179.8° | 180.0° |
| N19 | C18 | C20 | H11 | 178.9° | 179.7° |
| C20 | C18 | C16 | N15 | 155.4° | 179.7° |
| C20 | C18 | C16 | O17 | 24.3° | 0.3° |
| C18 | C20 | C22 | H10 | 179.1° | 179.7° |
| C18 | C16 | N15 | O17 | 179.7° | 180.0° |
| C18 | C16 | N15 | C12 | 177.9° | 175.4° |
| C16 | C18 | C20 | H11 | 1.0° | 0.0° |
| C18 | C16 | N15 | H12 | 2.1° | 4.6° |
| C16 | N15 | C12 | H12 | 180.0° | 179.9° |
| C16 | N15 | C12 | C10 | 164.3° | 144.9° |
| C16 | N15 | C12 | C14 | 13.8° | 35.4° |
| O17 | C16 | N15 | C12 | 1.8° | 4.7° |
| O17 | C16 | N15 | H12 | 178.2° | 175.4° |
| N15 | C12 | C10 | C14 | 178.3° | 179.7° |
| N15 | C12 | C10 | C9 | 179.7° | 179.9° |
| N15 | C12 | C14 | C13 | 178.8° | 179.9° |
| N15 | C12 | C10 | H13 | 0.3° | 0.3° |
| N15 | C12 | C14 | H14 | 1.2° | 0.3° |
| N7 | C6 | N4 | C5 | 179.7° | 179.9° |
| N7 | C6 | N4 | C2 | 172.5° | 179.5° |
| N7 | C6 | C5 | O3 | 174.2° | 165.3° |
| N7 | C6 | C5 | H3 | 53.6° | 45.1° |
| N7 | C6 | C5 | H4 | 65.2° | 74.7° |
| C6 | N7 | H16 | H17 | 179.9° | 179.9° |
| C12 | C10 | C9 | H13 | 180.0° | 179.8° |
| C10 | C12 | C14 | C13 | 0.8° | 0.2° |
| C12 | C10 | C9 | C2 | 179.4° | 180.0° |
| C12 | C10 | C9 | C11 | 1.4° | 0.0° |
| C10 | C12 | N15 | H12 | 15.7° | 35.0° |
| C10 | C12 | C14 | H14 | 179.2° | 180.0° |
| C14 | C12 | C10 | C9 | 1.5° | 0.3° |
| C12 | C14 | C13 | H14 | 180.0° | 179.8° |
| C12 | C14 | C13 | C11 | 0.1° | 0.0° |
| C14 | C12 | N15 | H12 | 166.1° | 144.6° |
| C14 | C12 | C10 | H13 | 178.5° | 180.0° |
| C12 | C14 | C13 | H15 | 179.9° | 180.0° |
| C10 | C9 | C2 | N4 | 16.7° | 29.8° |
| C10 | C9 | C2 | C11 | 179.1° | 180.0° |
| C10 | C9 | C2 | C8 | 136.5° | 90.0° |
| C10 | C9 | C2 | C1 | 101.3° | 150.2° |
| C10 | C9 | C11 | C13 | 0.7° | 0.3° |
| C10 | C9 | C11 | H8 | 179.4° | 180.0° |
| N4 | C6 | C5 | O3 | 5.5° | 14.8° |
| C6 | N4 | C2 | C9 | 96.3° | 137.5° |
| C6 | N4 | C2 | C8 | 141.0° | 102.8° |
| C6 | N4 | C2 | C1 | 22.8° | 17.4° |
| N4 | C6 | C5 | H3 | 126.1° | 135.0° |
| N4 | C6 | C5 | H4 | 115.2° | 105.2° |
| N4 | C6 | N7 | H16 | 0.0° | 0.1° |
| N4 | C6 | N7 | H17 | 180.0° | 180.0° |
| C5 | C6 | N4 | C2 | 7.2° | 0.6° |
| C6 | C5 | O3 | H3 | 120.6° | 120.2° |
| C6 | C5 | O3 | H4 | 120.6° | 120.0° |
| C6 | C5 | O3 | C1 | 29.7° | 48.4° |
| C6 | C5 | H3 | H4 | 118.0° | 119.7° |
| C5 | C6 | N7 | H16 | 179.7° | 180.0° |
| C5 | C6 | N7 | H17 | 0.2° | 0.1° |
| N4 | C2 | C9 | C8 | 119.7° | 119.8° |
| N4 | C2 | C9 | C1 | 118.0° | 120.4° |
| N4 | C2 | C9 | C11 | 164.1° | 150.2° |
| N4 | C2 | C8 | C1 | 116.8° | 120.6° |
| N4 | C2 | C1 | O3 | 56.1° | 48.2° |
| N4 | C2 | C1 | H1 | 176.2° | 71.5° |
| N4 | C2 | C1 | H2 | 64.0° | 168.0° |
| N4 | C2 | C8 | H5 | 180.0° | 179.5° |
| N4 | C2 | C8 | H6 | 60.0° | 59.4° |
| N4 | C2 | C8 | H7 | 60.0° | 60.5° |
| C14 | C13 | C11 | C9 | 0.0° | 0.3° |
| C14 | C13 | C11 | H15 | 180.0° | 179.9° |
| C14 | C13 | C11 | H8 | 180.0° | 179.9° |
| C5 | O3 | C1 | C2 | 61.4° | 66.9° |
| C5 | O3 | C1 | H1 | 178.5° | 52.9° |
| C5 | O3 | C1 | H2 | 58.7° | 173.4° |
| O3 | C5 | H3 | H4 | 118.1° | 119.8° |
| C9 | C2 | C8 | C1 | 122.1° | 119.7° |
| C2 | C9 | C11 | C13 | 179.9° | 179.7° |
| C9 | C2 | C1 | O3 | 63.2° | 168.2° |
| C9 | C2 | C1 | H1 | 56.9° | 48.6° |
| C9 | C2 | C1 | H2 | 176.7° | 72.0° |
| C9 | C2 | C8 | H5 | 58.9° | 59.8° |
| C9 | C2 | C8 | H6 | 61.0° | 60.2° |
| C9 | C2 | C8 | H7 | 179.0° | 179.8° |
| C2 | C9 | C11 | H8 | 0.2° | 0.0° |
| C2 | C9 | C10 | H13 | 0.6° | 0.2° |
| C11 | C9 | C2 | C8 | 44.4° | 90.0° |
| C11 | C9 | C2 | C1 | 77.9° | 29.8° |
| C9 | C11 | C13 | H8 | 180.0° | 179.8° |
| C11 | C9 | C10 | H13 | 178.6° | 179.8° |
| C9 | C11 | C13 | H15 | 180.0° | 179.8° |
| C8 | C2 | C1 | O3 | 172.8° | 72.0° |
| C8 | C2 | C1 | H1 | 67.1° | 168.3° |
| C8 | C2 | C1 | H2 | 52.7° | 47.8° |
| C2 | C8 | H5 | H6 | 120.0° | 120.0° |
| C2 | C8 | H5 | H7 | 120.0° | 120.0° |
| C2 | C8 | H6 | H7 | 120.0° | 120.0° |
| C2 | C1 | O3 | H1 | 120.1° | 119.7° |
| C2 | C1 | O3 | H2 | 120.1° | 119.8° |
| C2 | C1 | H1 | H2 | 119.7° | 120.5° |
| C1 | C2 | C8 | H5 | 63.2° | 59.9° |
| C1 | C2 | C8 | H6 | 176.8° | 180.0° |
| C1 | C2 | C8 | H7 | 56.9° | 60.0° |
| C11 | C13 | C14 | H14 | 179.9° | 179.8° |
| O3 | C1 | H1 | H2 | 119.7° | 120.5° |
| C1 | O3 | C5 | H3 | 90.9° | 168.6° |
| C1 | O3 | C5 | H4 | 150.4° | 71.6° |
| H5 | C8 | H6 | H7 | 120.0° | 120.0° |
| H8 | C11 | C13 | H15 | 0.0° | 0.0° |
| H10 | C22 | C20 | H11 | 0.9° | 0.3° |
| H14 | C14 | C13 | H15 | 0.1° | 0.2° |
