539
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C2 | sing | 1.74Å | 1.74Å | |
| CL4 | C3 | sing | 1.74Å | 1.72Å | |
| C2 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | C24 | sing | 1.37Å | 1.38Å | Aromatic |
| C3 | C5 | sing | 1.37Å | 1.39Å | Aromatic |
| C24 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | N12 | sing | 1.32Å | 1.34Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.42Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.42Å | 1.39Å | Aromatic |
| N12 | C13 | doub | 1.32Å | 1.34Å | Aromatic |
| C6 | C17 | sing | 1.41Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.48Å | 1.46Å | |
| C9 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | N15 | doub | 1.32Å | 1.34Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | N18 | sing | 1.38Å | 1.40Å | |
| C17 | N16 | doub | 1.32Å | 1.34Å | Aromatic |
| N15 | N16 | sing | 1.28Å | 1.26Å | Aromatic |
| N18 | C19 | sing | 1.47Å | 1.45Å | |
| C19 | C20 | sing | 1.55Å | 1.51Å | |
| C19 | C23 | sing | 1.55Å | 1.51Å | |
| C20 | C21 | sing | 1.54Å | 1.50Å | |
| C23 | C22 | sing | 1.54Å | 1.51Å | |
| C21 | C22 | sing | 1.54Å | 1.50Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C24 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| N18 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C2 | C3 | 122.5° | 119.5° |
| CL1 | C2 | C24 | 118.7° | 119.5° |
| CL4 | C3 | C2 | 119.6° | 119.5° |
| CL4 | C3 | C5 | 119.5° | 119.5° |
| C3 | C2 | C24 | 118.8° | 121.0° |
| C2 | C3 | C5 | 120.9° | 121.0° |
| C2 | C24 | C7 | 121.3° | 119.4° |
| C2 | C24 | H10 | 119.4° | 120.3° |
| C3 | C5 | C6 | 119.5° | 119.4° |
| C3 | C5 | H1 | 120.2° | 120.3° |
| C24 | C7 | C6 | 119.2° | 119.7° |
| C24 | C7 | C8 | 124.5° | 122.6° |
| C7 | C24 | H10 | 119.3° | 120.4° |
| C10 | C11 | N12 | 124.5° | 120.9° |
| C11 | C10 | C9 | 119.9° | 119.0° |
| C11 | C10 | H2 | 120.0° | 120.5° |
| C10 | C11 | H12 | 117.7° | 119.5° |
| C11 | N12 | C13 | 114.6° | 122.0° |
| N12 | C11 | H12 | 117.7° | 119.6° |
| C10 | C9 | C8 | 123.6° | 120.9° |
| C10 | C9 | C14 | 116.6° | 118.2° |
| C9 | C10 | H2 | 120.1° | 120.5° |
| C5 | C6 | C7 | 120.2° | 119.6° |
| C5 | C6 | C17 | 122.7° | 122.7° |
| C6 | C5 | H1 | 120.3° | 120.3° |
| C6 | C7 | C8 | 116.4° | 117.7° |
| C7 | C6 | C17 | 117.1° | 117.7° |
| C7 | C8 | C9 | 126.2° | 120.6° |
| C7 | C8 | N15 | 122.6° | 118.9° |
| N12 | C13 | C14 | 124.9° | 120.9° |
| N12 | C13 | H3 | 117.5° | 119.6° |
| C6 | C17 | N18 | 116.4° | 120.5° |
| C6 | C17 | N16 | 122.7° | 118.9° |
| C8 | C9 | C14 | 119.8° | 120.9° |
| C9 | C8 | N15 | 111.1° | 120.6° |
| C9 | C14 | C13 | 119.3° | 119.0° |
| C9 | C14 | H11 | 120.4° | 120.5° |
| C8 | N15 | N16 | 121.0° | 123.3° |
| C14 | C13 | H3 | 117.5° | 119.5° |
| C13 | C14 | H11 | 120.3° | 120.5° |
| N18 | C17 | N16 | 120.9° | 120.5° |
| C17 | N18 | C19 | 114.4° | 120.0° |
| C17 | N18 | H16 | 108.2° | 120.0° |
| C17 | N16 | N15 | 120.1° | 123.4° |
| N18 | C19 | C20 | 107.2° | 110.7° |
| N18 | C19 | C23 | 105.2° | 110.8° |
| N18 | C19 | H15 | 113.3° | 110.8° |
| C19 | N18 | H16 | 108.2° | 120.0° |
| C20 | C19 | C23 | 106.0° | 102.8° |
| C19 | C20 | C21 | 107.2° | 104.2° |
| C19 | C20 | H4 | 110.0° | 110.5° |
| C19 | C20 | H5 | 110.0° | 110.6° |
| C20 | C19 | H15 | 112.3° | 110.7° |
| C19 | C23 | C22 | 107.0° | 104.2° |
| C19 | C23 | H13 | 110.1° | 110.5° |
| C19 | C23 | H14 | 110.1° | 110.6° |
| C23 | C19 | H15 | 112.3° | 110.8° |
| C20 | C21 | C22 | 108.0° | 106.6° |
| C21 | C20 | H4 | 110.1° | 110.4° |
| C21 | C20 | H5 | 110.0° | 110.5° |
| C20 | C21 | H6 | 109.8° | 110.0° |
| C20 | C21 | H7 | 109.8° | 110.0° |
| C23 | C22 | C21 | 107.2° | 106.6° |
| C23 | C22 | H8 | 110.1° | 110.0° |
| C23 | C22 | H9 | 110.0° | 110.1° |
| C22 | C23 | H13 | 110.1° | 110.5° |
| C22 | C23 | H14 | 110.1° | 110.4° |
| C22 | C21 | H6 | 109.9° | 110.1° |
| C22 | C21 | H7 | 109.8° | 110.1° |
| C21 | C22 | H8 | 110.0° | 110.0° |
| C21 | C22 | H9 | 110.0° | 110.1° |
| H4 | C20 | H5 | 109.5° | 110.5° |
| H6 | C21 | H7 | 109.5° | 110.1° |
| H8 | C22 | H9 | 109.4° | 110.0° |
| H13 | C23 | H14 | 109.4° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C2 | C3 | CL4 | 2.4° | 0.5° |
| CL1 | C2 | C3 | C24 | 179.9° | 179.5° |
| CL1 | C2 | C3 | C5 | 176.9° | 180.0° |
| CL1 | C2 | C24 | C7 | 177.4° | 179.8° |
| CL1 | C2 | C24 | H10 | 2.6° | 0.3° |
| CL4 | C3 | C2 | C5 | 179.3° | 179.6° |
| CL4 | C3 | C2 | C24 | 177.7° | 180.0° |
| CL4 | C3 | C5 | C6 | 179.7° | 180.0° |
| CL4 | C3 | C5 | H1 | 0.3° | 0.2° |
| C3 | C2 | C24 | C7 | 2.5° | 0.3° |
| C2 | C3 | C5 | C6 | 0.4° | 0.5° |
| C2 | C3 | C5 | H1 | 179.6° | 179.8° |
| C3 | C2 | C24 | H10 | 177.5° | 179.8° |
| C24 | C2 | C3 | C5 | 3.0° | 0.5° |
| C2 | C24 | C7 | H10 | 180.0° | 179.9° |
| C2 | C24 | C7 | C6 | 0.6° | 0.1° |
| C2 | C24 | C7 | C8 | 179.2° | 180.0° |
| C3 | C5 | C6 | H1 | 180.0° | 179.7° |
| C3 | C5 | C6 | C7 | 2.8° | 0.3° |
| C3 | C5 | C6 | C17 | 179.7° | 179.7° |
| C24 | C7 | C6 | C5 | 3.3° | 0.1° |
| C24 | C7 | C6 | C8 | 179.8° | 179.9° |
| C24 | C7 | C6 | C17 | 179.0° | 179.9° |
| C24 | C7 | C8 | C9 | 4.0° | 0.1° |
| C24 | C7 | C8 | N15 | 176.3° | 180.0° |
| C10 | C11 | N12 | H12 | 180.0° | 179.9° |
| C11 | C10 | C9 | H2 | 180.0° | 179.7° |
| C10 | C11 | N12 | C13 | 1.6° | 0.1° |
| C11 | C10 | C9 | C8 | 179.5° | 179.7° |
| C11 | C10 | C9 | C14 | 1.0° | 0.4° |
| N12 | C11 | C10 | C9 | 1.7° | 0.1° |
| C11 | N12 | C13 | C14 | 1.0° | 0.4° |
| N12 | C11 | C10 | H2 | 178.3° | 179.8° |
| C11 | N12 | C13 | H3 | 179.0° | 180.0° |
| C10 | C9 | C8 | C7 | 30.4° | 44.0° |
| C10 | C9 | C8 | C14 | 178.4° | 179.9° |
| C10 | C9 | C8 | N15 | 149.3° | 135.9° |
| C10 | C9 | C14 | C13 | 0.5° | 0.7° |
| C10 | C9 | C14 | H11 | 179.5° | 180.0° |
| C9 | C10 | C11 | H12 | 178.3° | 180.0° |
| C5 | C6 | C7 | C17 | 177.7° | 180.0° |
| C5 | C6 | C7 | C8 | 176.5° | 180.0° |
| C5 | C6 | C17 | N18 | 0.3° | 0.1° |
| C5 | C6 | C17 | N16 | 179.2° | 180.0° |
| C6 | C7 | C8 | C9 | 175.8° | 180.0° |
| C6 | C7 | C8 | N15 | 3.8° | 0.1° |
| C7 | C6 | C17 | N18 | 177.9° | 179.9° |
| C7 | C6 | C17 | N16 | 1.6° | 0.0° |
| C7 | C6 | C5 | H1 | 177.2° | 180.0° |
| C6 | C7 | C24 | H10 | 179.4° | 180.0° |
| C8 | C7 | C6 | C17 | 1.1° | 0.0° |
| C7 | C8 | C9 | N15 | 179.7° | 179.9° |
| C7 | C8 | C9 | C14 | 151.1° | 135.9° |
| C7 | C8 | N15 | N16 | 3.9° | 0.1° |
| C8 | C7 | C24 | H10 | 0.8° | 0.1° |
| N12 | C13 | C14 | C9 | 0.5° | 0.7° |
| N12 | C13 | C14 | H3 | 180.0° | 179.6° |
| N12 | C13 | C14 | H11 | 179.5° | 180.0° |
| C13 | N12 | C11 | H12 | 178.3° | 180.0° |
| C6 | C17 | N18 | N16 | 179.5° | 180.0° |
| C6 | C17 | N16 | N15 | 1.8° | 0.0° |
| C6 | C17 | N18 | C19 | 175.6° | 180.0° |
| C17 | C6 | C5 | H1 | 0.3° | 0.0° |
| C6 | C17 | N18 | H16 | 54.8° | 0.0° |
| C8 | C9 | C14 | C13 | 179.0° | 179.4° |
| C9 | C8 | N15 | N16 | 175.8° | 180.0° |
| C8 | C9 | C10 | H2 | 0.5° | 0.0° |
| C8 | C9 | C14 | H11 | 1.0° | 0.1° |
| C14 | C9 | C8 | N15 | 29.2° | 44.2° |
| C9 | C14 | C13 | H11 | 180.0° | 179.3° |
| C14 | C9 | C10 | H2 | 179.0° | 179.9° |
| C9 | C14 | C13 | H3 | 179.5° | 179.7° |
| C8 | N15 | N16 | C17 | 1.0° | 0.1° |
| N18 | C17 | N16 | N15 | 177.7° | 179.9° |
| C17 | N18 | C19 | H16 | 120.7° | 180.0° |
| C17 | N18 | C19 | C20 | 125.5° | 155.0° |
| C17 | N18 | C19 | C23 | 122.0° | 91.7° |
| C17 | N18 | C19 | H15 | 1.1° | 31.7° |
| N16 | C17 | N18 | C19 | 3.9° | 0.0° |
| N16 | C17 | N18 | H16 | 124.6° | 180.0° |
| N18 | C19 | C20 | C23 | 112.0° | 118.3° |
| N18 | C19 | C20 | H15 | 125.0° | 123.3° |
| N18 | C19 | C23 | H15 | 123.7° | 123.4° |
| N18 | C19 | C20 | C21 | 92.0° | 156.2° |
| N18 | C19 | C23 | C22 | 91.8° | 156.2° |
| N18 | C19 | C20 | H4 | 148.3° | 37.7° |
| N18 | C19 | C20 | H5 | 27.7° | 85.0° |
| N18 | C19 | C23 | H13 | 27.8° | 85.1° |
| N18 | C19 | C23 | H14 | 148.6° | 37.5° |
| C20 | C19 | C23 | H15 | 122.9° | 118.3° |
| C19 | C20 | C21 | H4 | 119.6° | 118.6° |
| C19 | C20 | C21 | H5 | 119.6° | 118.8° |
| C20 | C19 | C23 | C22 | 21.5° | 37.9° |
| C19 | C20 | C21 | C22 | 10.9° | 23.6° |
| C19 | C20 | H4 | H5 | 121.0° | 122.8° |
| C19 | C20 | C21 | H6 | 130.7° | 95.7° |
| C19 | C20 | C21 | H7 | 108.8° | 142.9° |
| C20 | C19 | C23 | H13 | 141.1° | 156.6° |
| C20 | C19 | C23 | H14 | 98.1° | 80.8° |
| C20 | C19 | N18 | H16 | 4.7° | 25.0° |
| C23 | C19 | C20 | C21 | 20.0° | 37.9° |
| C19 | C23 | C22 | H13 | 119.6° | 118.7° |
| C19 | C23 | C22 | H14 | 119.6° | 118.8° |
| C19 | C23 | C22 | C21 | 14.9° | 23.6° |
| C23 | C19 | C20 | H4 | 99.6° | 80.7° |
| C23 | C19 | C20 | H5 | 139.7° | 156.6° |
| C19 | C23 | C22 | H8 | 104.7° | 95.7° |
| C19 | C23 | C22 | H9 | 134.6° | 142.9° |
| C19 | C23 | H13 | H14 | 121.2° | 122.7° |
| C23 | C19 | N18 | H16 | 117.3° | 88.3° |
| C20 | C21 | C22 | C23 | 2.5° | 0.0° |
| C20 | C21 | C22 | H6 | 119.8° | 119.2° |
| C20 | C21 | C22 | H7 | 119.7° | 119.3° |
| C21 | C20 | H4 | H5 | 121.1° | 122.5° |
| C20 | C21 | H6 | H7 | 120.7° | 121.3° |
| C20 | C21 | C22 | H8 | 117.2° | 119.2° |
| C20 | C21 | C22 | H9 | 122.1° | 119.4° |
| C21 | C20 | C19 | H15 | 143.0° | 80.4° |
| C23 | C22 | C21 | H8 | 119.7° | 119.2° |
| C23 | C22 | C21 | H9 | 119.7° | 119.4° |
| C23 | C22 | C21 | H6 | 117.3° | 119.2° |
| C23 | C22 | C21 | H7 | 122.2° | 119.3° |
| C23 | C22 | H8 | H9 | 121.0° | 121.5° |
| C22 | C23 | H13 | H14 | 121.2° | 122.5° |
| C22 | C23 | C19 | H15 | 144.5° | 80.4° |
| C22 | C21 | C20 | H4 | 108.7° | 95.0° |
| C22 | C21 | C20 | H5 | 130.6° | 142.4° |
| C22 | C21 | H6 | H7 | 120.7° | 121.5° |
| C21 | C22 | H8 | H9 | 121.0° | 121.4° |
| C21 | C22 | C23 | H13 | 134.6° | 142.3° |
| C21 | C22 | C23 | H14 | 104.7° | 95.2° |
| H2 | C10 | C11 | H12 | 1.7° | 0.3° |
| H3 | C13 | C14 | H11 | 0.5° | 0.4° |
| H4 | C20 | C21 | H6 | 11.1° | 145.7° |
| H4 | C20 | C21 | H7 | 131.6° | 24.3° |
| H4 | C20 | C19 | H15 | 23.3° | 161.0° |
| H5 | C20 | C21 | H6 | 109.6° | 23.1° |
| H5 | C20 | C21 | H7 | 10.8° | 98.3° |
| H5 | C20 | C19 | H15 | 97.4° | 38.3° |
| H6 | C21 | C22 | H8 | 123.0° | 0.0° |
| H6 | C21 | C22 | H9 | 2.3° | 121.4° |
| H7 | C21 | C22 | H8 | 2.5° | 121.5° |
| H7 | C21 | C22 | H9 | 118.1° | 0.1° |
| H8 | C22 | C23 | H13 | 14.9° | 23.1° |
| H8 | C22 | C23 | H14 | 135.7° | 145.5° |
| H9 | C22 | C23 | H13 | 105.8° | 98.3° |
| H9 | C22 | C23 | H14 | 15.0° | 24.1° |
| H13 | C23 | C19 | H15 | 95.9° | 38.3° |
| H14 | C23 | C19 | H15 | 24.8° | 160.9° |
| H15 | C19 | N18 | H16 | 119.6° | 148.3° |
