49D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C27 | sing | 1.74Å | 1.79Å | |
| C2 | C1 | sing | 1.54Å | 1.52Å | |
| C2 | C3 | sing | 1.54Å | 1.49Å | |
| C28 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C28 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C29 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.53Å | 1.54Å | |
| C1 | C4 | sing | 1.54Å | 1.50Å | |
| C24 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C24 | C19 | sing | 1.51Å | 1.40Å | |
| C4 | C5 | sing | 1.55Å | 1.52Å | |
| C19 | N18 | sing | 1.46Å | 1.48Å | |
| C3 | C5 | sing | 1.55Å | 1.53Å | |
| C5 | N8 | sing | 1.46Å | 1.50Å | |
| N18 | C14 | sing | 1.37Å | 1.33Å | |
| N13 | C14 | doub | 1.31Å | 1.33Å | |
| N13 | C11 | sing | 1.34Å | 1.34Å | |
| N8 | C11 | sing | 1.36Å | 1.33Å | Aromatic |
| N8 | N9 | sing | 1.40Å | 1.26Å | Aromatic |
| C14 | N15 | sing | 1.36Å | 1.39Å | |
| C11 | C12 | doub | 1.40Å | 1.33Å | Aromatic |
| N9 | C10 | doub | 1.30Å | 1.34Å | Aromatic |
| N15 | C16 | sing | 1.35Å | 1.39Å | |
| C12 | C10 | sing | 1.41Å | 1.33Å | Aromatic |
| C12 | C16 | sing | 1.42Å | 1.34Å | |
| C16 | O17 | doub | 1.22Å | 1.23Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| N15 | H9 | sing | 0.97Å | 1.00Å | |
| N18 | H10 | sing | 0.97Å | 1.00Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C29 | H15 | sing | 1.08Å | 1.08Å | |
| C28 | H16 | sing | 1.08Å | 1.08Å | |
| C26 | H17 | sing | 1.08Å | 1.08Å | |
| C25 | H18 | sing | 1.08Å | 1.08Å | |
| C1 | H19 | sing | 1.09Å | 1.10Å | |
| C1 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C27 | C28 | 120.0° | 120.0° |
| CL | C27 | C26 | 121.0° | 120.0° |
| C1 | C2 | C3 | 102.5° | 106.6° |
| C2 | C1 | C4 | 96.1° | 106.6° |
| C1 | C2 | H1 | 111.2° | 110.0° |
| C1 | C2 | H2 | 111.2° | 110.0° |
| C2 | C1 | H19 | 112.7° | 110.0° |
| C2 | C1 | H20 | 112.7° | 110.1° |
| C2 | C3 | C5 | 96.7° | 104.2° |
| C3 | C2 | H1 | 111.2° | 110.0° |
| C3 | C2 | H2 | 111.2° | 110.1° |
| C2 | C3 | H3 | 112.6° | 110.5° |
| C2 | C3 | H4 | 112.6° | 110.5° |
| C27 | C28 | C29 | 120.5° | 120.0° |
| C28 | C27 | C26 | 119.0° | 120.0° |
| C27 | C28 | H16 | 119.8° | 120.0° |
| C28 | C29 | C24 | 120.6° | 120.0° |
| C28 | C29 | H15 | 119.7° | 119.9° |
| C29 | C28 | H16 | 119.7° | 120.0° |
| C27 | C26 | C25 | 120.6° | 120.0° |
| C27 | C26 | H17 | 119.7° | 120.0° |
| C29 | C24 | C25 | 119.1° | 120.0° |
| C29 | C24 | C19 | 118.9° | 120.0° |
| C24 | C29 | H15 | 119.7° | 120.0° |
| C26 | C25 | C24 | 120.2° | 120.0° |
| C25 | C26 | H17 | 119.7° | 120.0° |
| C26 | C25 | H18 | 119.9° | 120.0° |
| C20 | C19 | C24 | 113.9° | 109.5° |
| C20 | C19 | N18 | 110.2° | 109.4° |
| C20 | C19 | H11 | 108.2° | 109.5° |
| C19 | C20 | H12 | 109.5° | 109.5° |
| C19 | C20 | H13 | 109.5° | 109.5° |
| C19 | C20 | H14 | 109.5° | 109.5° |
| C1 | C4 | C5 | 104.8° | 104.2° |
| C1 | C4 | H5 | 110.6° | 110.5° |
| C1 | C4 | H6 | 110.6° | 110.6° |
| C4 | C1 | H19 | 112.7° | 110.0° |
| C4 | C1 | H20 | 112.7° | 110.0° |
| C25 | C24 | C19 | 121.9° | 120.0° |
| C24 | C25 | H18 | 119.9° | 120.0° |
| C24 | C19 | N18 | 105.3° | 109.5° |
| C24 | C19 | H11 | 110.1° | 109.5° |
| C4 | C5 | C3 | 106.7° | 102.8° |
| C4 | C5 | N8 | 112.3° | 110.8° |
| C5 | C4 | H5 | 110.6° | 110.4° |
| C5 | C4 | H6 | 110.6° | 110.5° |
| C4 | C5 | H7 | 108.7° | 110.8° |
| C19 | N18 | C14 | 122.2° | 120.0° |
| C19 | N18 | H10 | 118.9° | 120.0° |
| N18 | C19 | H11 | 109.0° | 109.4° |
| C3 | C5 | N8 | 111.4° | 110.8° |
| C5 | C3 | H3 | 112.6° | 110.5° |
| C5 | C3 | H4 | 112.5° | 110.5° |
| C3 | C5 | H7 | 108.6° | 110.8° |
| C5 | N8 | C11 | 118.4° | 125.9° |
| C5 | N8 | N9 | 132.5° | 125.9° |
| N8 | C5 | H7 | 109.0° | 110.8° |
| N18 | C14 | N13 | 121.3° | 119.0° |
| N18 | C14 | N15 | 120.3° | 118.9° |
| C14 | N18 | H10 | 118.9° | 120.0° |
| C14 | N13 | C11 | 121.0° | 121.2° |
| N13 | C14 | N15 | 118.3° | 122.1° |
| N13 | C11 | N8 | 130.0° | 133.9° |
| N13 | C11 | C12 | 121.8° | 119.4° |
| C11 | N8 | N9 | 109.2° | 108.2° |
| N8 | C11 | C12 | 108.1° | 106.7° |
| N8 | N9 | C10 | 109.0° | 109.6° |
| C14 | N15 | C16 | 119.7° | 120.3° |
| C14 | N15 | H9 | 120.1° | 119.8° |
| C11 | C12 | C10 | 105.9° | 107.1° |
| C11 | C12 | C16 | 120.1° | 118.7° |
| N9 | C10 | C12 | 107.8° | 108.4° |
| N9 | C10 | H8 | 126.1° | 125.8° |
| N15 | C16 | C12 | 119.0° | 118.3° |
| N15 | C16 | O17 | 118.6° | 120.8° |
| C16 | N15 | H9 | 120.2° | 119.9° |
| C10 | C12 | C16 | 134.0° | 134.2° |
| C12 | C10 | H8 | 126.1° | 125.8° |
| C12 | C16 | O17 | 122.4° | 120.9° |
| H1 | C2 | H2 | 109.4° | 110.0° |
| H3 | C3 | H4 | 109.5° | 110.5° |
| H5 | C4 | H6 | 109.4° | 110.5° |
| H12 | C20 | H13 | 109.4° | 109.5° |
| H12 | C20 | H14 | 109.5° | 109.5° |
| H13 | C20 | H14 | 109.5° | 109.4° |
| H19 | C1 | H20 | 109.5° | 110.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C27 | C28 | C26 | 179.8° | 180.0° |
| CL | C27 | C28 | C29 | 179.9° | 180.0° |
| CL | C27 | C26 | C25 | 180.0° | 180.0° |
| CL | C27 | C28 | H16 | 0.1° | 0.0° |
| CL | C27 | C26 | H17 | 0.0° | 0.0° |
| C1 | C2 | C3 | H1 | 118.9° | 119.3° |
| C1 | C2 | C3 | H2 | 118.9° | 119.3° |
| C2 | C1 | C4 | H19 | 117.7° | 119.3° |
| C2 | C1 | C4 | H20 | 117.8° | 119.3° |
| C2 | C1 | C4 | C5 | 37.3° | 23.6° |
| C1 | C2 | C3 | C5 | 51.6° | 23.6° |
| C1 | C2 | H1 | H2 | 123.3° | 121.4° |
| C1 | C2 | C3 | H3 | 66.3° | 95.1° |
| C1 | C2 | C3 | H4 | 169.4° | 142.3° |
| C2 | C1 | C4 | H5 | 82.0° | 95.0° |
| C2 | C1 | C4 | H6 | 156.6° | 142.3° |
| C2 | C1 | H19 | H20 | 126.3° | 121.4° |
| C3 | C2 | C1 | C4 | 57.0° | 0.0° |
| C2 | C3 | C5 | C4 | 26.5° | 37.9° |
| C2 | C3 | C5 | H3 | 117.9° | 118.7° |
| C2 | C3 | C5 | H4 | 117.9° | 118.7° |
| C2 | C3 | C5 | N8 | 149.4° | 156.3° |
| C3 | C2 | H1 | H2 | 123.2° | 121.5° |
| C2 | C3 | H3 | H4 | 126.0° | 122.6° |
| C2 | C3 | C5 | H7 | 90.6° | 80.4° |
| C3 | C2 | C1 | H19 | 174.8° | 119.3° |
| C3 | C2 | C1 | H20 | 60.8° | 119.3° |
| C27 | C28 | C29 | H16 | 180.0° | 180.0° |
| C27 | C28 | C29 | C24 | 0.7° | 0.0° |
| C28 | C27 | C26 | C25 | 0.2° | 0.0° |
| C27 | C28 | C29 | H15 | 179.3° | 180.0° |
| C28 | C27 | C26 | H17 | 179.8° | 180.0° |
| C29 | C28 | C27 | C26 | 0.1° | 0.0° |
| C28 | C29 | C24 | H15 | 180.0° | 180.0° |
| C28 | C29 | C24 | C25 | 1.5° | 0.0° |
| C28 | C29 | C24 | C19 | 178.7° | 179.7° |
| C27 | C26 | C25 | H17 | 180.0° | 180.0° |
| C27 | C26 | C25 | C24 | 0.5° | 0.1° |
| C26 | C27 | C28 | H16 | 179.9° | 180.0° |
| C27 | C26 | C25 | H18 | 179.5° | 179.7° |
| C29 | C24 | C25 | C26 | 1.4° | 0.1° |
| C29 | C24 | C19 | C20 | 141.9° | 80.2° |
| C29 | C24 | C25 | C19 | 177.1° | 179.8° |
| C29 | C24 | C19 | N18 | 97.2° | 39.7° |
| C29 | C24 | C19 | H11 | 20.1° | 159.7° |
| C24 | C29 | C28 | H16 | 179.2° | 180.0° |
| C29 | C24 | C25 | H18 | 178.6° | 179.7° |
| C26 | C25 | C24 | H18 | 180.0° | 179.7° |
| C26 | C25 | C24 | C19 | 178.5° | 179.7° |
| C20 | C19 | C24 | C25 | 41.0° | 100.0° |
| C20 | C19 | C24 | N18 | 120.9° | 120.0° |
| C20 | C19 | C24 | H11 | 121.7° | 120.0° |
| C20 | C19 | N18 | H11 | 118.6° | 119.9° |
| C20 | C19 | N18 | C14 | 135.0° | 85.0° |
| C20 | C19 | N18 | H10 | 45.0° | 95.1° |
| C19 | C20 | H12 | H13 | 120.0° | 120.0° |
| C19 | C20 | H12 | H14 | 120.0° | 120.0° |
| C19 | C20 | H13 | H14 | 120.0° | 120.0° |
| C1 | C4 | C5 | H5 | 119.3° | 118.7° |
| C1 | C4 | C5 | H6 | 119.3° | 118.8° |
| C1 | C4 | C5 | C3 | 7.5° | 37.9° |
| C1 | C4 | C5 | N8 | 114.9° | 156.3° |
| C4 | C1 | C2 | H1 | 175.9° | 119.3° |
| C4 | C1 | C2 | H2 | 61.9° | 119.3° |
| C1 | C4 | H5 | H6 | 122.1° | 122.7° |
| C1 | C4 | C5 | H7 | 124.4° | 80.4° |
| C4 | C1 | H19 | H20 | 126.3° | 121.4° |
| C25 | C24 | C19 | N18 | 79.9° | 140.1° |
| C25 | C24 | C19 | H11 | 162.7° | 20.0° |
| C25 | C24 | C29 | H15 | 178.5° | 180.0° |
| C24 | C25 | C26 | H17 | 179.4° | 180.0° |
| C24 | C19 | N18 | H11 | 118.1° | 120.1° |
| C24 | C19 | N18 | C14 | 101.7° | 155.0° |
| C24 | C19 | N18 | H10 | 78.3° | 24.9° |
| C24 | C19 | C20 | H12 | 180.0° | 60.0° |
| C24 | C19 | C20 | H13 | 60.0° | 60.1° |
| C24 | C19 | C20 | H14 | 60.0° | 180.0° |
| C19 | C24 | C29 | H15 | 1.3° | 0.3° |
| C19 | C24 | C25 | H18 | 1.5° | 0.0° |
| C4 | C5 | C3 | N8 | 122.9° | 118.3° |
| C4 | C5 | C3 | H7 | 117.0° | 118.3° |
| C4 | C5 | N8 | H7 | 120.5° | 123.3° |
| C4 | C5 | N8 | C11 | 106.0° | 126.7° |
| C4 | C5 | N8 | N9 | 74.6° | 53.0° |
| C4 | C5 | C3 | H3 | 91.4° | 80.8° |
| C4 | C5 | C3 | H4 | 144.4° | 156.7° |
| C5 | C4 | H5 | H6 | 122.2° | 122.5° |
| C5 | C4 | C1 | H19 | 155.0° | 95.7° |
| C5 | C4 | C1 | H20 | 80.5° | 142.9° |
| C19 | N18 | C14 | H10 | 180.0° | 179.9° |
| C19 | N18 | C14 | N13 | 1.9° | 0.0° |
| C19 | N18 | C14 | N15 | 178.9° | 179.9° |
| N18 | C19 | C20 | H12 | 61.9° | 60.0° |
| N18 | C19 | C20 | H13 | 58.1° | 179.9° |
| N18 | C19 | C20 | H14 | 178.1° | 60.0° |
| C3 | C5 | N8 | H7 | 119.8° | 123.3° |
| C3 | C5 | N8 | C11 | 134.3° | 120.0° |
| C3 | C5 | N8 | N9 | 45.0° | 60.3° |
| C5 | C3 | C2 | H1 | 170.4° | 95.7° |
| C5 | C3 | C2 | H2 | 67.3° | 142.9° |
| C5 | C3 | H3 | H4 | 125.9° | 122.6° |
| C3 | C5 | C4 | H5 | 111.8° | 80.8° |
| C3 | C5 | C4 | H6 | 126.8° | 156.7° |
| C5 | N8 | C11 | N13 | 0.5° | 0.0° |
| C5 | N8 | C11 | N9 | 179.5° | 179.7° |
| C5 | N8 | C11 | C12 | 179.5° | 180.0° |
| C5 | N8 | N9 | C10 | 179.4° | 180.0° |
| N8 | C5 | C3 | H3 | 31.5° | 37.6° |
| N8 | C5 | C3 | H4 | 92.7° | 85.0° |
| N8 | C5 | C4 | H5 | 125.8° | 37.6° |
| N8 | C5 | C4 | H6 | 4.4° | 84.9° |
| N18 | C14 | N13 | N15 | 179.3° | 179.9° |
| N18 | C14 | N13 | C11 | 179.4° | 180.0° |
| N18 | C14 | N15 | C16 | 179.4° | 180.0° |
| N18 | C14 | N15 | H9 | 0.6° | 0.0° |
| C14 | N18 | C19 | H11 | 16.4° | 34.9° |
| C14 | N13 | C11 | N8 | 179.8° | 179.9° |
| C14 | N13 | C11 | C12 | 0.1° | 0.0° |
| N13 | C14 | N15 | C16 | 0.1° | 0.1° |
| N13 | C14 | N15 | H9 | 179.9° | 179.9° |
| N13 | C14 | N18 | H10 | 178.1° | 179.9° |
| N13 | C11 | N8 | C12 | 180.0° | 180.0° |
| N13 | C11 | N8 | N9 | 180.0° | 179.7° |
| C11 | N13 | C14 | N15 | 0.2° | 0.1° |
| N13 | C11 | C12 | C10 | 180.0° | 179.8° |
| N13 | C11 | C12 | C16 | 0.1° | 0.0° |
| C11 | N8 | N9 | C10 | 0.0° | 0.3° |
| N8 | C11 | C12 | C10 | 0.1° | 0.2° |
| N8 | C11 | C12 | C16 | 179.9° | 180.0° |
| C11 | N8 | C5 | H7 | 14.5° | 3.3° |
| N9 | N8 | C11 | C12 | 0.0° | 0.3° |
| N8 | N9 | C10 | C12 | 0.1° | 0.2° |
| N9 | N8 | C5 | H7 | 164.8° | 176.3° |
| N8 | N9 | C10 | H8 | 179.9° | 180.0° |
| C14 | N15 | C16 | H9 | 180.0° | 180.0° |
| C14 | N15 | C16 | C12 | 0.1° | 0.1° |
| C14 | N15 | C16 | O17 | 179.6° | 180.0° |
| N15 | C14 | N18 | H10 | 1.1° | 0.0° |
| C11 | C12 | C10 | N9 | 0.1° | 0.0° |
| C11 | C12 | C16 | N15 | 0.1° | 0.0° |
| C11 | C12 | C10 | C16 | 179.9° | 179.8° |
| C11 | C12 | C16 | O17 | 179.6° | 180.0° |
| C11 | C12 | C10 | H8 | 179.9° | 179.8° |
| N9 | C10 | C12 | H8 | 180.0° | 179.8° |
| N9 | C10 | C12 | C16 | 179.8° | 179.8° |
| N15 | C16 | C12 | C10 | 180.0° | 179.8° |
| N15 | C16 | C12 | O17 | 179.7° | 180.0° |
| C10 | C12 | C16 | O17 | 0.3° | 0.2° |
| C16 | C12 | C10 | H8 | 0.2° | 0.0° |
| C12 | C16 | N15 | H9 | 179.9° | 180.0° |
| O17 | C16 | N15 | H9 | 0.4° | 0.0° |
| H1 | C2 | C3 | H3 | 52.6° | 145.6° |
| H1 | C2 | C3 | H4 | 71.7° | 23.1° |
| H1 | C2 | C1 | H19 | 66.4° | 0.0° |
| H1 | C2 | C1 | H20 | 58.1° | 121.4° |
| H2 | C2 | C3 | H3 | 174.8° | 24.2° |
| H2 | C2 | C3 | H4 | 50.5° | 98.4° |
| H2 | C2 | C1 | H19 | 55.9° | 121.4° |
| H2 | C2 | C1 | H20 | 179.6° | 0.0° |
| H3 | C3 | C5 | H7 | 151.6° | 160.9° |
| H4 | C3 | C5 | H7 | 27.3° | 38.3° |
| H5 | C4 | C5 | H7 | 5.2° | 160.9° |
| H5 | C4 | C1 | H19 | 35.7° | 145.7° |
| H5 | C4 | C1 | H20 | 160.2° | 24.3° |
| H6 | C4 | C5 | H7 | 116.3° | 38.4° |
| H6 | C4 | C1 | H19 | 85.7° | 23.0° |
| H6 | C4 | C1 | H20 | 38.8° | 98.3° |
| H10 | N18 | C19 | H11 | 163.6° | 145.0° |
| H11 | C19 | C20 | H12 | 57.2° | 180.0° |
| H11 | C19 | C20 | H13 | 177.2° | 60.0° |
| H11 | C19 | C20 | H14 | 62.8° | 59.9° |
| H12 | C20 | H13 | H14 | 120.0° | 120.0° |
| H15 | C29 | C28 | H16 | 0.7° | 0.0° |
| H17 | C26 | C25 | H18 | 0.5° | 0.3° |
