30A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C16 | sing | 1.74Å | 1.77Å | |
| C1 | C2 | sing | 1.46Å | 1.50Å | |
| C1 | C4 | doub | 1.41Å | 1.39Å | Aromatic |
| C1 | C20 | sing | 1.41Å | 1.39Å | Aromatic |
| C2 | O3 | doub | 1.22Å | 1.25Å | |
| C2 | O4 | sing | 1.35Å | 1.26Å | |
| C4 | N5 | sing | 1.37Å | 1.33Å | Aromatic |
| C4 | N18 | sing | 1.33Å | 1.34Å | Aromatic |
| N5 | C6 | sing | 1.37Å | 1.35Å | Aromatic |
| N5 | N19 | sing | 1.40Å | 1.38Å | Aromatic |
| C6 | O7 | sing | 1.35Å | 1.36Å | |
| C6 | C8 | doub | 1.37Å | 1.37Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C8 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | N18 | doub | 1.32Å | 1.35Å | Aromatic |
| N19 | C20 | doub | 1.31Å | 1.36Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| O4 | H4 | sing | 0.97Å | 0.95Å | |
| C9 | H91C | sing | 1.09Å | 1.10Å | |
| C9 | H92C | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| O7 | H7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C16 | C8 | 119.9° | 119.9° |
| CL | C16 | N18 | 117.1° | 119.9° |
| C2 | C1 | C4 | 121.0° | 126.6° |
| C2 | C1 | C20 | 131.8° | 126.5° |
| C1 | C2 | O3 | 117.8° | 120.0° |
| C1 | C2 | O4 | 121.5° | 120.0° |
| C4 | C1 | C20 | 107.2° | 106.9° |
| C1 | C4 | N5 | 105.8° | 106.7° |
| C1 | C4 | N18 | 131.1° | 132.4° |
| C1 | C20 | N19 | 109.8° | 108.7° |
| C1 | C20 | H20 | 125.1° | 125.7° |
| O3 | C2 | O4 | 120.7° | 120.0° |
| C2 | O4 | H4 | 109.5° | 114.0° |
| N5 | C4 | N18 | 123.1° | 120.9° |
| C4 | N5 | C6 | 122.5° | 119.7° |
| C4 | N5 | N19 | 112.9° | 108.2° |
| C4 | N18 | C16 | 115.5° | 121.0° |
| C6 | N5 | N19 | 124.6° | 132.1° |
| N5 | C6 | O7 | 123.9° | 120.5° |
| N5 | C6 | C8 | 117.5° | 119.0° |
| N5 | N19 | C20 | 104.3° | 109.6° |
| O7 | C6 | C8 | 118.6° | 120.5° |
| C6 | O7 | H7 | 109.5° | 114.0° |
| C6 | C8 | C9 | 118.4° | 120.4° |
| C6 | C8 | C16 | 118.3° | 119.3° |
| C9 | C8 | C16 | 123.1° | 120.4° |
| C8 | C9 | C10 | 119.3° | 109.5° |
| C8 | C9 | H91C | 106.3° | 109.4° |
| C8 | C9 | H92C | 106.3° | 109.5° |
| C8 | C16 | N18 | 123.0° | 120.1° |
| C9 | C10 | C11 | 118.1° | 120.0° |
| C9 | C10 | C15 | 121.7° | 120.0° |
| C10 | C9 | H91C | 106.3° | 109.5° |
| C10 | C9 | H92C | 106.3° | 109.5° |
| C11 | C10 | C15 | 120.2° | 120.0° |
| C10 | C11 | C12 | 120.2° | 120.0° |
| C10 | C11 | H11 | 119.9° | 120.0° |
| C10 | C15 | C14 | 119.4° | 120.0° |
| C10 | C15 | H15 | 120.3° | 120.0° |
| C11 | C12 | C13 | 119.2° | 120.0° |
| C12 | C11 | H11 | 119.9° | 120.0° |
| C11 | C12 | H12 | 120.4° | 119.9° |
| C12 | C13 | C14 | 120.9° | 120.0° |
| C13 | C12 | H12 | 120.4° | 120.0° |
| C12 | C13 | H13 | 119.6° | 120.0° |
| C13 | C14 | C15 | 120.1° | 120.0° |
| C14 | C13 | H13 | 119.5° | 120.0° |
| C13 | C14 | H14 | 120.0° | 120.0° |
| C14 | C15 | H15 | 120.3° | 120.0° |
| C15 | C14 | H14 | 120.0° | 120.0° |
| N19 | C20 | H20 | 125.1° | 125.6° |
| H91C | C9 | H92C | 112.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C16 | N18 | C4 | 179.7° | 180.0° |
| CL | C16 | C8 | C6 | 179.4° | 180.0° |
| CL | C16 | C8 | C9 | 3.1° | 0.0° |
| CL | C16 | C8 | N18 | 178.9° | 180.0° |
| C2 | C1 | C4 | C20 | 179.8° | 179.7° |
| C1 | C2 | O3 | O4 | 178.7° | 179.9° |
| C2 | C1 | C4 | N5 | 179.9° | 180.0° |
| C2 | C1 | C4 | N18 | 0.0° | 0.0° |
| C2 | C1 | C20 | N19 | 179.9° | 179.9° |
| C2 | C1 | C20 | H20 | 0.1° | 0.1° |
| C1 | C2 | O4 | H4 | 178.7° | 180.0° |
| C4 | C1 | C2 | O3 | 152.6° | 0.0° |
| C4 | C1 | C2 | O4 | 28.7° | 180.0° |
| C1 | C4 | N5 | N18 | 179.9° | 180.0° |
| C1 | C4 | N5 | C6 | 179.2° | 179.9° |
| C1 | C4 | N5 | N19 | 0.5° | 0.0° |
| C1 | C4 | N18 | C16 | 179.8° | 180.0° |
| C4 | C1 | C20 | N19 | 0.1° | 0.4° |
| C4 | C1 | C20 | H20 | 179.9° | 179.8° |
| C20 | C1 | C2 | O3 | 27.7° | 179.7° |
| C20 | C1 | C2 | O4 | 151.0° | 0.4° |
| C20 | C1 | C4 | N5 | 0.3° | 0.3° |
| C20 | C1 | C4 | N18 | 179.7° | 179.7° |
| C1 | C20 | N19 | N5 | 0.2° | 0.4° |
| C1 | C20 | N19 | H20 | 180.0° | 179.8° |
| O3 | C2 | O4 | H4 | 0.0° | 0.0° |
| C4 | N5 | C6 | N19 | 178.6° | 179.9° |
| C4 | N5 | C6 | O7 | 179.8° | 180.0° |
| C4 | N5 | C6 | C8 | 1.8° | 0.1° |
| N5 | C4 | N18 | C16 | 0.3° | 0.0° |
| C4 | N5 | N19 | C20 | 0.4° | 0.2° |
| N18 | C4 | N5 | C6 | 0.8° | 0.1° |
| N18 | C4 | N5 | N19 | 179.6° | 180.0° |
| C4 | N18 | C16 | C8 | 0.7° | 0.0° |
| N5 | C6 | O7 | C8 | 178.4° | 179.9° |
| N5 | C6 | C8 | C9 | 178.6° | 179.9° |
| N5 | C6 | C8 | C16 | 2.1° | 0.1° |
| C6 | N5 | N19 | C20 | 179.1° | 179.7° |
| N5 | C6 | O7 | H7 | 180.0° | 0.1° |
| N19 | N5 | C6 | O7 | 1.2° | 0.1° |
| N19 | N5 | C6 | C8 | 179.6° | 180.0° |
| N5 | N19 | C20 | H20 | 179.9° | 179.8° |
| O7 | C6 | C8 | C9 | 2.9° | 0.0° |
| O7 | C6 | C8 | C16 | 179.4° | 180.0° |
| C6 | C8 | C9 | C16 | 176.3° | 180.0° |
| C6 | C8 | C9 | C10 | 92.0° | 95.0° |
| C6 | C8 | C16 | N18 | 1.7° | 0.0° |
| C6 | C8 | C9 | H91C | 28.0° | 145.0° |
| C6 | C8 | C9 | H92C | 148.0° | 25.0° |
| C8 | C6 | O7 | H7 | 1.6° | 180.0° |
| C8 | C9 | C10 | H91C | 120.0° | 120.0° |
| C8 | C9 | C10 | H92C | 120.0° | 120.1° |
| C8 | C9 | C10 | C11 | 135.5° | 89.9° |
| C8 | C9 | C10 | C15 | 47.5° | 90.3° |
| C9 | C8 | C16 | N18 | 178.0° | 180.0° |
| C8 | C9 | H91C | H92C | 115.9° | 120.0° |
| C16 | C8 | C9 | C10 | 91.7° | 85.0° |
| C16 | C8 | C9 | H91C | 148.4° | 35.0° |
| C16 | C8 | C9 | H92C | 28.3° | 155.0° |
| C9 | C10 | C11 | C15 | 177.1° | 179.8° |
| C9 | C10 | C11 | C12 | 178.5° | 180.0° |
| C9 | C10 | C15 | C14 | 178.2° | 179.7° |
| C10 | C9 | H91C | H92C | 115.9° | 120.0° |
| C9 | C10 | C11 | H11 | 1.5° | 0.0° |
| C9 | C10 | C15 | H15 | 1.8° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.7° | 0.0° |
| C11 | C10 | C15 | C14 | 1.2° | 0.4° |
| C11 | C10 | C9 | H91C | 104.6° | 30.1° |
| C11 | C10 | C9 | H92C | 15.5° | 150.0° |
| C11 | C10 | C15 | H15 | 178.8° | 179.8° |
| C10 | C11 | C12 | H12 | 179.3° | 180.0° |
| C15 | C10 | C11 | C12 | 1.5° | 0.2° |
| C10 | C15 | C14 | C13 | 0.3° | 0.4° |
| C10 | C15 | C14 | H15 | 180.0° | 179.8° |
| C15 | C10 | C9 | H91C | 72.5° | 149.8° |
| C15 | C10 | C9 | H92C | 167.5° | 29.8° |
| C15 | C10 | C11 | H11 | 178.5° | 179.8° |
| C10 | C15 | C14 | H14 | 179.7° | 179.7° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.3° | 0.0° |
| C11 | C12 | C13 | H13 | 179.7° | 179.9° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.5° | 0.2° |
| C13 | C12 | C11 | H11 | 179.3° | 180.0° |
| C12 | C13 | C14 | H14 | 179.5° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.8° |
| C13 | C14 | C15 | H15 | 179.7° | 179.8° |
| C14 | C13 | C12 | H12 | 179.7° | 180.0° |
| C15 | C14 | C13 | H13 | 179.5° | 179.8° |
| H11 | C11 | C12 | H12 | 0.7° | 0.1° |
| H15 | C15 | C14 | H14 | 0.3° | 0.0° |
| H12 | C12 | C13 | H13 | 0.3° | 0.0° |
| H13 | C13 | C14 | H14 | 0.5° | 0.0° |
