ECN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | C7 | doub | 1.35Å | 1.35Å | Aromatic |
| C1 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C9 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | CL2 | sing | 1.74Å | 1.71Å | |
| CL4 | C14 | sing | 1.74Å | 1.75Å | |
| C14 | C15 | sing | 1.38Å | 1.43Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.44Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | CL8 | sing | 1.74Å | 1.72Å | |
| C6 | N19 | sing | 1.34Å | 1.33Å | Aromatic |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C20 | O20 | sing | 1.43Å | 1.48Å | |
| C14 | C5 | doub | 1.38Å | 1.42Å | Aromatic |
| C20 | C5 | sing | 1.51Å | 1.51Å | |
| C7 | N1 | sing | 1.37Å | 1.39Å | Aromatic |
| C19 | N1 | sing | 1.46Å | 1.47Å | |
| N19 | C3 | doub | 1.30Å | 1.31Å | Aromatic |
| N1 | C3 | sing | 1.35Å | 1.33Å | Aromatic |
| C1 | C8 | sing | 1.51Å | 1.53Å | |
| O20 | C8 | sing | 1.43Å | 1.44Å | |
| C2 | C13 | doub | 1.38Å | 1.45Å | Aromatic |
| C11 | C13 | sing | 1.38Å | 1.44Å | Aromatic |
| C17 | C21 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | C21 | sing | 1.38Å | 1.43Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H8C1 | sing | 1.09Å | 1.10Å | |
| C8 | H8C2 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C10 | 119.0° | 120.1° |
| C2 | C1 | C8 | 123.5° | 120.0° |
| C1 | C2 | C13 | 118.4° | 120.0° |
| C1 | C2 | H2 | 120.8° | 120.0° |
| C7 | C6 | N19 | 107.0° | 108.0° |
| C6 | C7 | N1 | 107.2° | 106.8° |
| C7 | C6 | H6 | 126.5° | 126.0° |
| C6 | C7 | H7 | 126.4° | 126.6° |
| C1 | C10 | C9 | 122.3° | 119.9° |
| C10 | C1 | C8 | 117.5° | 119.9° |
| C1 | C10 | H10 | 118.8° | 120.1° |
| C10 | C9 | C11 | 120.2° | 120.0° |
| C9 | C10 | H10 | 118.9° | 120.0° |
| C10 | C9 | H9 | 119.9° | 119.9° |
| C9 | C11 | CL2 | 118.1° | 120.0° |
| C9 | C11 | C13 | 119.5° | 120.0° |
| C11 | C9 | H9 | 119.9° | 120.0° |
| CL2 | C11 | C13 | 122.4° | 120.0° |
| CL4 | C14 | C15 | 120.1° | 120.0° |
| CL4 | C14 | C5 | 121.1° | 120.0° |
| C14 | C15 | C16 | 120.5° | 119.9° |
| C15 | C14 | C5 | 118.8° | 120.0° |
| C14 | C15 | H15 | 119.8° | 120.0° |
| C15 | C16 | C17 | 119.9° | 120.0° |
| C15 | C16 | CL8 | 121.4° | 120.0° |
| C16 | C15 | H15 | 119.7° | 120.0° |
| C17 | C16 | CL8 | 118.8° | 120.0° |
| C16 | C17 | C21 | 119.9° | 120.0° |
| C16 | C17 | H17 | 120.0° | 120.0° |
| C6 | N19 | C3 | 110.1° | 109.3° |
| N19 | C6 | H6 | 126.5° | 126.0° |
| C19 | C20 | O20 | 113.7° | 109.5° |
| C19 | C20 | C5 | 110.2° | 109.4° |
| C20 | C19 | N1 | 108.5° | 109.4° |
| C20 | C19 | H191 | 109.7° | 109.5° |
| C20 | C19 | H192 | 109.7° | 109.5° |
| C19 | C20 | H20 | 108.3° | 109.5° |
| O20 | C20 | C5 | 106.7° | 109.4° |
| C20 | O20 | C8 | 113.1° | 114.0° |
| O20 | C20 | H20 | 109.0° | 109.5° |
| C14 | C5 | C20 | 121.2° | 119.9° |
| C14 | C5 | C21 | 120.0° | 120.0° |
| C20 | C5 | C21 | 118.8° | 120.1° |
| C5 | C20 | H20 | 108.7° | 109.5° |
| C7 | N1 | C19 | 127.9° | 126.4° |
| C7 | N1 | C3 | 106.5° | 107.2° |
| N1 | C7 | H7 | 126.4° | 126.6° |
| C19 | N1 | C3 | 125.5° | 126.4° |
| N1 | C19 | H191 | 109.7° | 109.5° |
| N1 | C19 | H192 | 109.7° | 109.5° |
| N19 | C3 | N1 | 109.2° | 108.7° |
| N19 | C3 | H3 | 125.4° | 125.6° |
| N1 | C3 | H3 | 125.4° | 125.7° |
| C1 | C8 | O20 | 115.7° | 109.5° |
| C1 | C8 | H8C1 | 107.9° | 109.5° |
| C1 | C8 | H8C2 | 107.9° | 109.4° |
| O20 | C8 | H8C1 | 107.9° | 109.4° |
| O20 | C8 | H8C2 | 107.9° | 109.5° |
| C2 | C13 | C11 | 120.6° | 120.0° |
| C13 | C2 | H2 | 120.8° | 120.0° |
| C2 | C13 | H13 | 119.7° | 120.1° |
| C11 | C13 | H13 | 119.7° | 120.0° |
| C17 | C21 | C5 | 120.9° | 120.1° |
| C21 | C17 | H17 | 120.0° | 120.0° |
| C17 | C21 | H21 | 119.6° | 120.0° |
| C5 | C21 | H21 | 119.5° | 120.0° |
| H8C1 | C8 | H8C2 | 109.5° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C10 | C8 | 179.4° | 179.8° |
| C2 | C1 | C10 | C9 | 0.0° | 0.1° |
| C2 | C1 | C8 | O20 | 42.8° | 90.0° |
| C1 | C2 | C13 | H2 | 180.0° | 179.9° |
| C1 | C2 | C13 | C11 | 0.0° | 0.1° |
| C2 | C1 | C10 | H10 | 179.9° | 180.0° |
| C2 | C1 | C8 | H8C1 | 78.1° | 150.1° |
| C2 | C1 | C8 | H8C2 | 163.7° | 30.0° |
| C1 | C2 | C13 | H13 | 180.0° | 180.0° |
| C7 | C6 | N19 | H6 | 180.0° | 179.7° |
| C6 | C7 | N1 | H7 | 180.0° | 179.9° |
| C6 | C7 | N1 | C19 | 179.5° | 179.9° |
| C7 | C6 | N19 | C3 | 0.0° | 0.1° |
| C6 | C7 | N1 | C3 | 0.2° | 0.0° |
| C1 | C10 | C9 | H10 | 180.0° | 180.0° |
| C1 | C10 | C9 | C11 | 0.1° | 0.1° |
| C10 | C1 | C8 | O20 | 137.8° | 90.3° |
| C10 | C1 | C2 | C13 | 0.0° | 0.1° |
| C10 | C1 | C2 | H2 | 180.0° | 180.0° |
| C10 | C1 | C8 | H8C1 | 101.3° | 29.7° |
| C10 | C1 | C8 | H8C2 | 16.9° | 149.8° |
| C1 | C10 | C9 | H9 | 179.9° | 179.9° |
| C10 | C9 | C11 | H9 | 180.0° | 180.0° |
| C10 | C9 | C11 | CL2 | 179.8° | 180.0° |
| C9 | C10 | C1 | C8 | 179.5° | 179.7° |
| C10 | C9 | C11 | C13 | 0.1° | 0.0° |
| C9 | C11 | CL2 | C13 | 179.9° | 180.0° |
| C9 | C11 | C13 | C2 | 0.1° | 0.0° |
| C11 | C9 | C10 | H10 | 179.9° | 180.0° |
| C9 | C11 | C13 | H13 | 179.9° | 180.0° |
| CL2 | C11 | C13 | C2 | 179.8° | 180.0° |
| CL2 | C11 | C13 | H13 | 0.2° | 0.0° |
| CL2 | C11 | C9 | H9 | 0.3° | 0.0° |
| CL4 | C14 | C15 | C5 | 179.6° | 179.8° |
| CL4 | C14 | C15 | C16 | 179.7° | 180.0° |
| CL4 | C14 | C5 | C20 | 0.9° | 0.0° |
| CL4 | C14 | C5 | C21 | 179.8° | 179.7° |
| CL4 | C14 | C15 | H15 | 0.3° | 0.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.5° | 0.0° |
| C14 | C15 | C16 | CL8 | 179.1° | 180.0° |
| C15 | C14 | C5 | C20 | 178.7° | 179.8° |
| C15 | C14 | C5 | C21 | 0.6° | 0.5° |
| C15 | C16 | C17 | CL8 | 179.6° | 180.0° |
| C16 | C15 | C14 | C5 | 0.1° | 0.2° |
| C15 | C16 | C17 | C21 | 0.6° | 0.1° |
| C15 | C16 | C17 | H17 | 179.4° | 180.0° |
| C16 | C17 | C21 | H17 | 180.0° | 180.0° |
| C16 | C17 | C21 | C5 | 0.1° | 0.3° |
| C17 | C16 | C15 | H15 | 179.5° | 180.0° |
| C16 | C17 | C21 | H21 | 179.9° | 180.0° |
| CL8 | C16 | C17 | C21 | 179.0° | 180.0° |
| CL8 | C16 | C15 | H15 | 0.9° | 0.1° |
| CL8 | C16 | C17 | H17 | 1.0° | 0.0° |
| N19 | C6 | C7 | N1 | 0.2° | 0.0° |
| C6 | N19 | C3 | N1 | 0.1° | 0.0° |
| N19 | C6 | C7 | H7 | 179.8° | 180.0° |
| C6 | N19 | C3 | H3 | 179.9° | 180.0° |
| C19 | C20 | O20 | C5 | 121.8° | 120.0° |
| C19 | C20 | O20 | H20 | 121.0° | 120.0° |
| C19 | C20 | C5 | C14 | 104.4° | 85.1° |
| C19 | C20 | C5 | H20 | 118.6° | 120.0° |
| C20 | C19 | N1 | C7 | 37.1° | 90.0° |
| C20 | C19 | N1 | H191 | 119.9° | 120.0° |
| C20 | C19 | N1 | H192 | 119.8° | 120.0° |
| C20 | C19 | N1 | C3 | 142.6° | 90.0° |
| C19 | C20 | O20 | C8 | 58.6° | 90.0° |
| C19 | C20 | C5 | C21 | 76.4° | 94.7° |
| C20 | C19 | H191 | H192 | 120.4° | 120.0° |
| O20 | C20 | C5 | C14 | 131.6° | 155.0° |
| O20 | C20 | C5 | H20 | 117.4° | 120.0° |
| O20 | C20 | C19 | N1 | 95.3° | 65.0° |
| C20 | O20 | C8 | C1 | 87.6° | 180.0° |
| O20 | C20 | C5 | C21 | 47.6° | 25.3° |
| C20 | O20 | C8 | H8C1 | 151.4° | 60.0° |
| C20 | O20 | C8 | H8C2 | 33.3° | 60.0° |
| O20 | C20 | C19 | H191 | 144.8° | 175.0° |
| O20 | C20 | C19 | H192 | 24.5° | 55.0° |
| C14 | C5 | C20 | C21 | 179.2° | 179.8° |
| C14 | C5 | C21 | C17 | 0.5° | 0.5° |
| C5 | C14 | C15 | H15 | 179.9° | 179.8° |
| C14 | C5 | C21 | H21 | 179.5° | 179.8° |
| C14 | C5 | C20 | H20 | 14.2° | 35.0° |
| C5 | C20 | C19 | N1 | 144.8° | 175.0° |
| C5 | C20 | O20 | C8 | 179.7° | 150.0° |
| C20 | C5 | C21 | C17 | 178.8° | 179.7° |
| C20 | C5 | C21 | H21 | 1.2° | 0.0° |
| C5 | C20 | C19 | H191 | 25.0° | 55.0° |
| C5 | C20 | C19 | H192 | 95.3° | 65.0° |
| C7 | N1 | C19 | C3 | 179.7° | 180.0° |
| C7 | N1 | C3 | N19 | 0.2° | 0.0° |
| N1 | C7 | C6 | H6 | 179.8° | 179.7° |
| C7 | N1 | C3 | H3 | 179.8° | 180.0° |
| C7 | N1 | C19 | H191 | 82.8° | 30.0° |
| C7 | N1 | C19 | H192 | 156.9° | 150.0° |
| C19 | N1 | C3 | N19 | 179.5° | 180.0° |
| C19 | N1 | C7 | H7 | 0.5° | 0.0° |
| C19 | N1 | C3 | H3 | 0.5° | 0.0° |
| N1 | C19 | H191 | H192 | 120.5° | 120.0° |
| N1 | C19 | C20 | H20 | 26.0° | 55.0° |
| N19 | C3 | N1 | H3 | 180.0° | 180.0° |
| C3 | N19 | C6 | H6 | 180.0° | 179.7° |
| C3 | N1 | C7 | H7 | 179.8° | 179.9° |
| C3 | N1 | C19 | H191 | 97.5° | 150.0° |
| C3 | N1 | C19 | H192 | 22.8° | 30.0° |
| C1 | C8 | O20 | H8C1 | 120.9° | 120.0° |
| C1 | C8 | O20 | H8C2 | 120.9° | 120.0° |
| C8 | C1 | C2 | C13 | 179.4° | 179.7° |
| C8 | C1 | C2 | H2 | 0.6° | 0.2° |
| C8 | C1 | C10 | H10 | 0.5° | 0.3° |
| C1 | C8 | H8C1 | H8C2 | 117.1° | 120.0° |
| O20 | C8 | H8C1 | H8C2 | 117.2° | 120.0° |
| C8 | O20 | C20 | H20 | 62.4° | 30.0° |
| C2 | C13 | C11 | H13 | 180.0° | 180.0° |
| C11 | C13 | C2 | H2 | 180.0° | 180.0° |
| C13 | C11 | C9 | H9 | 179.9° | 179.9° |
| C17 | C21 | C5 | H21 | 180.0° | 179.7° |
| C5 | C21 | C17 | H17 | 179.9° | 179.7° |
| C21 | C5 | C20 | H20 | 165.0° | 145.3° |
| H2 | C2 | C13 | H13 | 0.0° | 0.0° |
| H10 | C10 | C9 | H9 | 0.1° | 0.0° |
| H6 | C6 | C7 | H7 | 0.2° | 0.4° |
| H17 | C17 | C21 | H21 | 0.1° | 0.0° |
| H191 | C19 | C20 | H20 | 93.9° | 65.0° |
| H192 | C19 | C20 | H20 | 145.9° | 175.0° |
