ECL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C8 | sing | 1.51Å | 1.51Å | |
| C1 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C3 | sing | 1.35Å | 1.34Å | Aromatic |
| N1 | C7 | sing | 1.37Å | 1.34Å | Aromatic |
| N1 | C19 | sing | 1.47Å | 1.47Å | |
| C2 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| CL2 | C11 | sing | 1.74Å | 1.80Å | |
| C3 | N19 | doub | 1.30Å | 1.35Å | Aromatic |
| CL4 | C14 | sing | 1.74Å | 1.79Å | |
| C5 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.35Å | 1.38Å | Aromatic |
| C6 | N19 | sing | 1.34Å | 1.35Å | Aromatic |
| C8 | O20 | sing | 1.43Å | 1.43Å | |
| CL8 | C16 | sing | 1.74Å | 1.79Å | |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C20 | sing | 1.51Å | 1.48Å | |
| C17 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C20 | O20 | sing | 1.43Å | 1.42Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C8 | 121.8° | 120.0° |
| C2 | C1 | C10 | 120.1° | 120.0° |
| C1 | C2 | C13 | 119.6° | 120.0° |
| C1 | C2 | H2 | 120.2° | 120.0° |
| C8 | C1 | C10 | 118.1° | 120.0° |
| C1 | C8 | O20 | 103.9° | 109.5° |
| C1 | C8 | H8 | 110.9° | 109.4° |
| C1 | C8 | H8A | 110.9° | 109.5° |
| C1 | C10 | C9 | 120.1° | 120.0° |
| C1 | C10 | H10 | 120.0° | 120.0° |
| C3 | N1 | C7 | 107.8° | 107.2° |
| C3 | N1 | C19 | 126.0° | 126.4° |
| N1 | C3 | N19 | 108.9° | 108.7° |
| N1 | C3 | H3 | 125.6° | 125.6° |
| C7 | N1 | C19 | 126.2° | 126.4° |
| N1 | C7 | C6 | 108.3° | 106.8° |
| N1 | C7 | H7 | 125.8° | 126.6° |
| N1 | C19 | C20 | 109.7° | 109.4° |
| N1 | C19 | H19 | 109.4° | 109.5° |
| N1 | C19 | H19A | 109.4° | 109.5° |
| C2 | C13 | C11 | 120.1° | 120.0° |
| C13 | C2 | H2 | 120.2° | 120.0° |
| C2 | C13 | H13 | 119.9° | 120.0° |
| CL2 | C11 | C9 | 118.9° | 120.0° |
| CL2 | C11 | C13 | 121.2° | 120.0° |
| C3 | N19 | C6 | 108.3° | 109.3° |
| N19 | C3 | H3 | 125.6° | 125.7° |
| CL4 | C14 | C5 | 120.8° | 120.0° |
| CL4 | C14 | C15 | 119.1° | 120.0° |
| C14 | C5 | C21 | 119.6° | 120.0° |
| C5 | C14 | C15 | 120.1° | 120.0° |
| C14 | C5 | H5 | 120.2° | 120.0° |
| C5 | C21 | C17 | 120.4° | 120.1° |
| C21 | C5 | H5 | 120.2° | 120.0° |
| C5 | C21 | H21 | 119.8° | 120.0° |
| C7 | C6 | N19 | 106.8° | 108.0° |
| C7 | C6 | H6 | 126.6° | 125.9° |
| C6 | C7 | H7 | 125.9° | 126.6° |
| N19 | C6 | H6 | 126.6° | 126.0° |
| C8 | O20 | C20 | 114.8° | 114.0° |
| O20 | C8 | H8 | 110.8° | 109.5° |
| O20 | C8 | H8A | 110.8° | 109.5° |
| CL8 | C16 | C15 | 116.8° | 120.0° |
| CL8 | C16 | C17 | 123.0° | 120.0° |
| C10 | C9 | C11 | 120.1° | 120.0° |
| C10 | C9 | H9 | 119.9° | 120.0° |
| C9 | C10 | H10 | 119.9° | 120.0° |
| C9 | C11 | C13 | 120.0° | 119.9° |
| C11 | C9 | H9 | 120.0° | 120.0° |
| C11 | C13 | H13 | 119.9° | 120.0° |
| C14 | C15 | C16 | 120.2° | 120.0° |
| C14 | C15 | H15 | 119.9° | 120.0° |
| C15 | C16 | C17 | 120.2° | 120.0° |
| C16 | C15 | H15 | 119.9° | 120.0° |
| C16 | C17 | C20 | 122.6° | 120.0° |
| C16 | C17 | C21 | 119.4° | 120.0° |
| C20 | C17 | C21 | 118.0° | 120.0° |
| C17 | C20 | C19 | 109.8° | 109.5° |
| C17 | C20 | O20 | 108.5° | 109.5° |
| C17 | C20 | H20 | 110.6° | 109.5° |
| C17 | C21 | H21 | 119.8° | 120.0° |
| C19 | C20 | O20 | 106.3° | 109.5° |
| C20 | C19 | H19 | 109.4° | 109.5° |
| C20 | C19 | H19A | 109.4° | 109.4° |
| C19 | C20 | H20 | 110.0° | 109.5° |
| O20 | C20 | H20 | 111.5° | 109.4° |
| H8 | C8 | H8A | 109.4° | 109.5° |
| H19 | C19 | H19A | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C8 | C10 | 179.3° | 179.7° |
| C1 | C2 | C13 | H2 | 180.0° | 180.0° |
| C2 | C1 | C8 | O20 | 134.0° | 90.0° |
| C2 | C1 | C10 | C9 | 0.5° | 0.0° |
| C1 | C2 | C13 | C11 | 0.3° | 0.0° |
| C2 | C1 | C8 | H8 | 14.9° | 150.0° |
| C2 | C1 | C8 | H8A | 106.9° | 30.0° |
| C2 | C1 | C10 | H10 | 179.5° | 180.0° |
| C1 | C2 | C13 | H13 | 179.8° | 180.0° |
| C8 | C1 | C2 | C13 | 179.8° | 180.0° |
| C1 | C8 | O20 | H8 | 119.1° | 120.0° |
| C1 | C8 | O20 | H8A | 119.1° | 120.0° |
| C8 | C1 | C10 | C9 | 179.8° | 179.7° |
| C1 | C8 | O20 | C20 | 173.6° | 180.0° |
| C8 | C1 | C2 | H2 | 0.2° | 0.0° |
| C1 | C8 | H8 | H8A | 122.6° | 120.0° |
| C8 | C1 | C10 | H10 | 0.2° | 0.2° |
| C10 | C1 | C2 | C13 | 0.5° | 0.2° |
| C10 | C1 | C8 | O20 | 45.3° | 89.7° |
| C1 | C10 | C9 | H10 | 180.0° | 179.9° |
| C1 | C10 | C9 | C11 | 0.2° | 0.6° |
| C10 | C1 | C2 | H2 | 179.5° | 179.7° |
| C10 | C1 | C8 | H8 | 164.4° | 30.3° |
| C10 | C1 | C8 | H8A | 73.8° | 150.2° |
| C1 | C10 | C9 | H9 | 179.8° | 180.0° |
| C3 | N1 | C7 | C19 | 179.8° | 179.6° |
| N1 | C3 | N19 | H3 | 180.0° | 179.9° |
| C3 | N1 | C7 | C6 | 0.0° | 0.1° |
| N1 | C3 | N19 | C6 | 0.3° | 0.0° |
| C3 | N1 | C19 | C20 | 42.6° | 90.1° |
| C3 | N1 | C7 | H7 | 180.0° | 180.0° |
| C3 | N1 | C19 | H19 | 77.5° | 149.9° |
| C3 | N1 | C19 | H19A | 162.6° | 29.9° |
| C7 | N1 | C3 | N19 | 0.2° | 0.1° |
| N1 | C7 | C6 | H7 | 180.0° | 179.9° |
| N1 | C7 | C6 | N19 | 0.2° | 0.1° |
| C7 | N1 | C19 | C20 | 137.6° | 90.4° |
| C7 | N1 | C3 | H3 | 179.8° | 180.0° |
| N1 | C7 | C6 | H6 | 179.8° | 180.0° |
| C7 | N1 | C19 | H19 | 102.4° | 29.6° |
| C7 | N1 | C19 | H19A | 17.6° | 149.7° |
| C19 | N1 | C3 | N19 | 179.6° | 179.7° |
| C19 | N1 | C7 | C6 | 179.9° | 179.7° |
| N1 | C19 | C20 | C17 | 168.8° | 175.0° |
| N1 | C19 | C20 | H19 | 120.0° | 120.0° |
| N1 | C19 | C20 | H19A | 120.0° | 120.0° |
| N1 | C19 | C20 | O20 | 51.6° | 65.0° |
| C19 | N1 | C3 | H3 | 0.3° | 0.4° |
| C19 | N1 | C7 | H7 | 0.1° | 0.4° |
| N1 | C19 | H19 | H19A | 119.9° | 120.0° |
| N1 | C19 | C20 | H20 | 69.2° | 55.0° |
| C2 | C13 | C11 | CL2 | 179.9° | 179.7° |
| C2 | C13 | C11 | C9 | 0.0° | 0.6° |
| C2 | C13 | C11 | H13 | 180.0° | 180.0° |
| CL2 | C11 | C9 | C10 | 179.9° | 180.0° |
| CL2 | C11 | C9 | C13 | 179.9° | 179.2° |
| CL2 | C11 | C9 | H9 | 0.0° | 0.6° |
| CL2 | C11 | C13 | H13 | 0.1° | 0.3° |
| C3 | N19 | C6 | C7 | 0.3° | 0.0° |
| C3 | N19 | C6 | H6 | 179.7° | 179.9° |
| CL4 | C14 | C5 | C15 | 179.7° | 179.9° |
| CL4 | C14 | C5 | C21 | 179.8° | 180.0° |
| CL4 | C14 | C15 | C16 | 179.8° | 179.9° |
| CL4 | C14 | C5 | H5 | 0.2° | 0.4° |
| CL4 | C14 | C15 | H15 | 0.2° | 0.0° |
| C14 | C5 | C21 | H5 | 180.0° | 179.6° |
| C5 | C14 | C15 | C16 | 0.1° | 0.0° |
| C14 | C5 | C21 | C17 | 0.0° | 0.1° |
| C5 | C14 | C15 | H15 | 179.9° | 179.9° |
| C14 | C5 | C21 | H21 | 180.0° | 180.0° |
| C21 | C5 | C14 | C15 | 0.0° | 0.1° |
| C5 | C21 | C17 | C16 | 0.1° | 0.1° |
| C5 | C21 | C17 | C20 | 179.8° | 179.9° |
| C5 | C21 | C17 | H21 | 180.0° | 179.9° |
| C7 | C6 | N19 | H6 | 180.0° | 179.9° |
| C6 | N19 | C3 | H3 | 179.7° | 180.0° |
| N19 | C6 | C7 | H7 | 179.8° | 180.0° |
| C8 | O20 | C20 | C17 | 92.7° | 150.0° |
| C8 | O20 | C20 | C19 | 149.3° | 90.0° |
| O20 | C8 | H8 | H8A | 122.5° | 120.0° |
| C8 | O20 | C20 | H20 | 29.4° | 30.0° |
| CL8 | C16 | C15 | C14 | 179.8° | 180.0° |
| CL8 | C16 | C15 | C17 | 179.7° | 180.0° |
| CL8 | C16 | C17 | C20 | 0.5° | 0.0° |
| CL8 | C16 | C17 | C21 | 179.8° | 180.0° |
| CL8 | C16 | C15 | H15 | 0.2° | 0.1° |
| C10 | C9 | C11 | H9 | 180.0° | 179.4° |
| C10 | C9 | C11 | C13 | 0.0° | 0.8° |
| C11 | C9 | C10 | H10 | 179.8° | 179.5° |
| C9 | C11 | C13 | H13 | 180.0° | 179.5° |
| C11 | C13 | C2 | H2 | 179.7° | 180.0° |
| C13 | C11 | C9 | H9 | 180.0° | 179.7° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.1° | 0.1° |
| C15 | C14 | C5 | H5 | 180.0° | 179.7° |
| C15 | C16 | C17 | C20 | 179.9° | 180.0° |
| C15 | C16 | C17 | C21 | 0.1° | 0.0° |
| C16 | C17 | C20 | C21 | 179.7° | 180.0° |
| C16 | C17 | C20 | C19 | 89.8° | 85.0° |
| C16 | C17 | C20 | O20 | 154.5° | 155.0° |
| C17 | C16 | C15 | H15 | 179.9° | 179.9° |
| C16 | C17 | C20 | H20 | 31.9° | 35.1° |
| C16 | C17 | C21 | H21 | 179.9° | 180.0° |
| C17 | C20 | C19 | O20 | 117.1° | 120.0° |
| C17 | C20 | C19 | H20 | 122.0° | 120.1° |
| C17 | C20 | O20 | H20 | 122.0° | 120.0° |
| C17 | C20 | C19 | H19 | 71.2° | 55.0° |
| C17 | C20 | C19 | H19A | 48.8° | 65.0° |
| C20 | C17 | C21 | H21 | 0.2° | 0.0° |
| C21 | C17 | C20 | C19 | 90.5° | 95.0° |
| C21 | C17 | C20 | O20 | 25.2° | 25.0° |
| C17 | C21 | C5 | H5 | 180.0° | 179.7° |
| C21 | C17 | C20 | H20 | 147.8° | 144.9° |
| C19 | C20 | O20 | H20 | 119.9° | 120.0° |
| C20 | C19 | H19 | H19A | 119.9° | 120.0° |
| C20 | O20 | C8 | H8 | 67.2° | 60.0° |
| C20 | O20 | C8 | H8A | 54.5° | 60.0° |
| O20 | C20 | C19 | H19 | 171.7° | 175.0° |
| O20 | C20 | C19 | H19A | 68.4° | 55.0° |
| H2 | C2 | C13 | H13 | 0.2° | 0.0° |
| H5 | C5 | C21 | H21 | 0.0° | 0.4° |
| H6 | C6 | C7 | H7 | 0.2° | 0.1° |
| H9 | C9 | C10 | H10 | 0.2° | 0.1° |
| H19 | C19 | C20 | H20 | 50.8° | 65.0° |
| H19A | C19 | C20 | H20 | 170.8° | 174.9° |
