29A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | C7 | sing | 1.51Å | 1.51Å | |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | F21 | sing | 1.35Å | 1.35Å | |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| F22 | C4 | sing | 1.35Å | 1.34Å | |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | O8 | sing | 1.43Å | 1.49Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| O8 | C9 | sing | 1.35Å | 1.36Å | |
| C9 | C10 | doub | 1.38Å | 1.39Å | |
| C9 | N14 | sing | 1.34Å | 1.30Å | |
| CL23 | C10 | sing | 1.74Å | 1.72Å | |
| C10 | C11 | sing | 1.40Å | 1.52Å | |
| C11 | O24 | doub | 1.22Å | 1.26Å | |
| C11 | N12 | sing | 1.35Å | 1.38Å | |
| C13 | N12 | sing | 1.36Å | 1.51Å | |
| N12 | C15 | sing | 1.40Å | 1.44Å | |
| N14 | C13 | doub | 1.31Å | 1.29Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | C16 | doub | 1.39Å | 1.42Å | Aromatic |
| C15 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C25 | C16 | sing | 1.51Å | 1.54Å | |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | C18 | sing | 1.40Å | 1.41Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C26 | sing | 1.48Å | 1.51Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C25 | H25B | sing | 1.09Å | 1.10Å | |
| O27 | C26 | doub | 1.22Å | 1.24Å | |
| C26 | N28 | sing | 1.35Å | 1.35Å | |
| N28 | HN28 | sing | 0.97Å | 1.00Å | |
| N28 | C29 | sing | 1.46Å | 1.48Å | |
| C29 | C30 | sing | 1.53Å | 1.54Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C29 | H29A | sing | 1.09Å | 1.10Å | |
| C30 | O31 | sing | 1.43Å | 1.43Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C30 | H30A | sing | 1.09Å | 1.10Å | |
| HO31 | O31 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | C2 | 119.8° | 120.0° |
| C6 | C1 | C7 | 119.5° | 120.0° |
| C1 | C6 | C5 | 120.0° | 120.1° |
| C1 | C6 | H6 | 120.0° | 120.0° |
| C2 | C1 | C7 | 120.7° | 120.0° |
| C1 | C2 | C3 | 120.3° | 120.0° |
| C1 | C2 | F21 | 119.6° | 120.0° |
| C1 | C7 | O8 | 105.7° | 109.4° |
| C1 | C7 | H7 | 110.7° | 109.5° |
| C1 | C7 | H7A | 110.7° | 109.4° |
| C3 | C2 | F21 | 120.1° | 120.0° |
| C2 | C3 | C4 | 119.6° | 119.9° |
| C2 | C3 | H3 | 120.2° | 120.1° |
| C4 | C3 | H3 | 120.2° | 120.0° |
| C3 | C4 | F22 | 120.3° | 120.0° |
| C3 | C4 | C5 | 120.4° | 120.0° |
| F22 | C4 | C5 | 119.2° | 120.0° |
| C4 | C5 | C6 | 119.8° | 120.0° |
| C4 | C5 | H5 | 120.1° | 120.0° |
| C6 | C5 | H5 | 120.1° | 120.0° |
| C5 | C6 | H6 | 120.0° | 119.9° |
| O8 | C7 | H7 | 110.7° | 109.5° |
| O8 | C7 | H7A | 110.8° | 109.5° |
| C7 | O8 | C9 | 121.8° | 117.0° |
| H7 | C7 | H7A | 108.2° | 109.5° |
| O8 | C9 | C10 | 119.5° | 120.1° |
| O8 | C9 | N14 | 117.6° | 120.2° |
| C10 | C9 | N14 | 122.9° | 119.7° |
| C9 | C10 | CL23 | 121.8° | 120.7° |
| C9 | C10 | C11 | 118.8° | 118.6° |
| C9 | N14 | C13 | 122.9° | 121.3° |
| CL23 | C10 | C11 | 119.4° | 120.7° |
| C10 | C11 | O24 | 119.5° | 120.7° |
| C10 | C11 | N12 | 115.8° | 118.7° |
| O24 | C11 | N12 | 124.7° | 120.6° |
| C11 | N12 | C13 | 118.2° | 120.1° |
| C11 | N12 | C15 | 123.8° | 120.0° |
| C13 | N12 | C15 | 117.9° | 119.9° |
| N12 | C13 | N14 | 121.4° | 121.6° |
| N12 | C13 | H13 | 119.3° | 119.2° |
| N12 | C15 | C16 | 121.7° | 120.0° |
| N12 | C15 | C20 | 118.7° | 120.0° |
| N14 | C13 | H13 | 119.3° | 119.2° |
| C16 | C15 | C20 | 119.6° | 120.0° |
| C15 | C16 | C25 | 124.3° | 119.9° |
| C15 | C16 | C17 | 119.5° | 120.2° |
| C15 | C20 | C19 | 121.4° | 119.8° |
| C15 | C20 | H20 | 119.3° | 120.1° |
| C25 | C16 | C17 | 115.7° | 119.9° |
| C16 | C25 | H25 | 109.5° | 109.5° |
| C16 | C25 | H25A | 109.5° | 109.5° |
| C16 | C25 | H25B | 109.5° | 109.4° |
| C16 | C17 | C18 | 119.9° | 120.2° |
| C16 | C17 | H17 | 120.1° | 119.9° |
| C18 | C17 | H17 | 120.1° | 119.9° |
| C17 | C18 | C19 | 121.5° | 120.0° |
| C17 | C18 | H18 | 119.3° | 120.0° |
| C19 | C18 | H18 | 119.2° | 120.0° |
| C18 | C19 | C20 | 118.1° | 119.8° |
| C18 | C19 | C26 | 118.9° | 120.1° |
| C20 | C19 | C26 | 123.0° | 120.1° |
| C19 | C20 | H20 | 119.3° | 120.2° |
| C19 | C26 | O27 | 119.8° | 120.0° |
| C19 | C26 | N28 | 119.0° | 120.0° |
| H25 | C25 | H25A | 109.5° | 109.5° |
| H25 | C25 | H25B | 109.5° | 109.4° |
| H25A | C25 | H25B | 109.5° | 109.5° |
| O27 | C26 | N28 | 121.2° | 120.0° |
| C26 | N28 | HN28 | 118.2° | 120.0° |
| C26 | N28 | C29 | 123.7° | 120.0° |
| HN28 | N28 | C29 | 118.1° | 120.0° |
| N28 | C29 | C30 | 111.3° | 109.5° |
| N28 | C29 | H29 | 108.8° | 109.5° |
| N28 | C29 | H29A | 108.8° | 109.5° |
| C30 | C29 | H29 | 108.9° | 109.4° |
| C30 | C29 | H29A | 108.9° | 109.5° |
| C29 | C30 | O31 | 110.7° | 109.5° |
| C29 | C30 | H30 | 109.1° | 109.5° |
| C29 | C30 | H30A | 109.0° | 109.4° |
| H29 | C29 | H29A | 110.1° | 109.5° |
| O31 | C30 | H30 | 109.1° | 109.5° |
| O31 | C30 | H30A | 109.1° | 109.5° |
| C30 | O31 | HO31 | 109.5° | 114.0° |
| H30 | C30 | H30A | 109.9° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C2 | C7 | 178.6° | 179.7° |
| C6 | C1 | C2 | C3 | 1.1° | 0.3° |
| C6 | C1 | C2 | F21 | 179.9° | 179.8° |
| C1 | C6 | C5 | C4 | 0.1° | 0.6° |
| C1 | C6 | C5 | H6 | 180.0° | 179.4° |
| C1 | C6 | C5 | H5 | 179.9° | 179.7° |
| C6 | C1 | C7 | O8 | 92.2° | 0.3° |
| C6 | C1 | C7 | H7 | 27.8° | 119.7° |
| C6 | C1 | C7 | H7A | 147.8° | 120.3° |
| C1 | C2 | C3 | F21 | 179.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.4° | 0.0° |
| C1 | C2 | C3 | H3 | 179.6° | 180.0° |
| C2 | C1 | C6 | C5 | 0.8° | 0.5° |
| C2 | C1 | C6 | H6 | 179.2° | 180.0° |
| C2 | C1 | C7 | O8 | 86.4° | 180.0° |
| C2 | C1 | C7 | H7 | 153.6° | 60.0° |
| C2 | C1 | C7 | H7A | 33.6° | 60.0° |
| C7 | C1 | C2 | C3 | 177.4° | 180.0° |
| C7 | C1 | C2 | F21 | 1.5° | 0.0° |
| C7 | C1 | C6 | C5 | 177.7° | 179.7° |
| C7 | C1 | C6 | H6 | 2.2° | 0.3° |
| C1 | C7 | O8 | H7 | 120.0° | 120.0° |
| C1 | C7 | O8 | H7A | 120.0° | 120.0° |
| C1 | C7 | H7 | H7A | 121.5° | 120.0° |
| C1 | C7 | O8 | C9 | 165.4° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | F22 | 178.8° | 180.0° |
| C2 | C3 | C4 | C5 | 0.6° | 0.0° |
| F21 | C2 | C3 | C4 | 179.3° | 180.0° |
| F21 | C2 | C3 | H3 | 0.7° | 0.0° |
| C3 | C4 | F22 | C5 | 179.4° | 180.0° |
| C3 | C4 | C5 | C6 | 0.9° | 0.3° |
| C3 | C4 | C5 | H5 | 179.1° | 180.0° |
| H3 | C3 | C4 | F22 | 1.2° | 0.0° |
| H3 | C3 | C4 | C5 | 179.4° | 180.0° |
| F22 | C4 | C5 | C6 | 178.6° | 179.7° |
| F22 | C4 | C5 | H5 | 1.4° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.7° |
| C4 | C5 | C6 | H6 | 179.8° | 180.0° |
| H5 | C5 | C6 | H6 | 0.1° | 0.3° |
| O8 | C7 | H7 | H7A | 121.6° | 120.1° |
| C7 | O8 | C9 | C10 | 169.1° | 180.0° |
| C7 | O8 | C9 | N14 | 11.1° | 0.3° |
| H7 | C7 | O8 | C9 | 74.6° | 60.0° |
| H7A | C7 | O8 | C9 | 45.4° | 60.0° |
| O8 | C9 | C10 | N14 | 179.8° | 179.7° |
| O8 | C9 | C10 | CL23 | 0.1° | 0.1° |
| O8 | C9 | C10 | C11 | 179.9° | 180.0° |
| O8 | C9 | N14 | C13 | 179.7° | 179.7° |
| C9 | C10 | CL23 | C11 | 179.8° | 179.9° |
| C9 | C10 | C11 | O24 | 180.0° | 180.0° |
| C9 | C10 | C11 | N12 | 0.2° | 0.0° |
| C10 | C9 | N14 | C13 | 0.1° | 0.6° |
| N14 | C9 | C10 | CL23 | 179.8° | 179.8° |
| N14 | C9 | C10 | C11 | 0.0° | 0.3° |
| C9 | N14 | C13 | N12 | 0.1° | 0.6° |
| C9 | N14 | C13 | H13 | 179.9° | 179.7° |
| CL23 | C10 | C11 | O24 | 0.2° | 0.1° |
| CL23 | C10 | C11 | N12 | 179.6° | 179.9° |
| C10 | C11 | O24 | N12 | 179.7° | 180.0° |
| C10 | C11 | N12 | C13 | 0.2° | 0.0° |
| C10 | C11 | N12 | C15 | 179.4° | 180.0° |
| O24 | C11 | N12 | C13 | 180.0° | 180.0° |
| O24 | C11 | N12 | C15 | 0.4° | 0.0° |
| C11 | N12 | C13 | C15 | 179.6° | 180.0° |
| C11 | N12 | C13 | N14 | 0.1° | 0.2° |
| C11 | N12 | C13 | H13 | 179.9° | 180.0° |
| C11 | N12 | C15 | C16 | 108.1° | 90.0° |
| C11 | N12 | C15 | C20 | 71.7° | 89.7° |
| N12 | C13 | N14 | H13 | 180.0° | 179.7° |
| C13 | N12 | C15 | C16 | 71.5° | 90.0° |
| C13 | N12 | C15 | C20 | 108.7° | 90.3° |
| C15 | N12 | C13 | N14 | 179.5° | 179.7° |
| C15 | N12 | C13 | H13 | 0.5° | 0.0° |
| N12 | C15 | C16 | C20 | 179.8° | 179.7° |
| N12 | C15 | C16 | C25 | 9.0° | 0.0° |
| N12 | C15 | C16 | C17 | 179.4° | 180.0° |
| N12 | C15 | C20 | C19 | 179.9° | 179.8° |
| N12 | C15 | C20 | H20 | 0.1° | 0.1° |
| C15 | C16 | C25 | C17 | 171.9° | 180.0° |
| C15 | C16 | C17 | C18 | 0.9° | 0.0° |
| C15 | C16 | C17 | H17 | 179.1° | 180.0° |
| C16 | C15 | C20 | C19 | 0.3° | 0.5° |
| C16 | C15 | C20 | H20 | 179.7° | 179.8° |
| C15 | C16 | C25 | H25 | 94.7° | 89.9° |
| C15 | C16 | C25 | H25A | 145.2° | 150.0° |
| C15 | C16 | C25 | H25B | 25.3° | 30.0° |
| C20 | C15 | C16 | C25 | 170.8° | 179.7° |
| C20 | C15 | C16 | C17 | 0.8° | 0.3° |
| C15 | C20 | C19 | C18 | 0.1° | 0.5° |
| C15 | C20 | C19 | H20 | 180.0° | 179.7° |
| C15 | C20 | C19 | C26 | 179.7° | 179.8° |
| C25 | C16 | C17 | C18 | 171.4° | 180.0° |
| C25 | C16 | C17 | H17 | 8.6° | 0.0° |
| C16 | C25 | H25 | H25A | 120.0° | 120.0° |
| C16 | C25 | H25 | H25B | 120.0° | 119.9° |
| C16 | C25 | H25A | H25B | 120.0° | 120.0° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.6° | 0.0° |
| C16 | C17 | C18 | H18 | 179.4° | 179.9° |
| C17 | C16 | C25 | H25 | 93.4° | 90.0° |
| C17 | C16 | C25 | H25A | 26.7° | 30.0° |
| C17 | C16 | C25 | H25B | 146.6° | 150.0° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.0° | 0.3° |
| C17 | C18 | C19 | C26 | 179.9° | 180.0° |
| H17 | C17 | C18 | C19 | 179.5° | 179.9° |
| H17 | C17 | C18 | H18 | 0.6° | 0.1° |
| C18 | C19 | C20 | C26 | 179.8° | 179.7° |
| C18 | C19 | C20 | H20 | 179.9° | 179.8° |
| C18 | C19 | C26 | O27 | 162.1° | 180.0° |
| C18 | C19 | C26 | N28 | 16.4° | 0.1° |
| H18 | C18 | C19 | C20 | 179.9° | 179.8° |
| H18 | C18 | C19 | C26 | 0.1° | 0.1° |
| C20 | C19 | C26 | O27 | 17.7° | 0.3° |
| C20 | C19 | C26 | N28 | 163.8° | 179.8° |
| C26 | C19 | C20 | H20 | 0.3° | 0.1° |
| C19 | C26 | O27 | N28 | 178.5° | 179.9° |
| C19 | C26 | N28 | HN28 | 68.1° | 0.1° |
| C19 | C26 | N28 | C29 | 111.9° | 180.0° |
| H25 | C25 | H25A | H25B | 120.0° | 120.0° |
| O27 | C26 | N28 | HN28 | 110.4° | 180.0° |
| O27 | C26 | N28 | C29 | 69.6° | 0.1° |
| C26 | N28 | HN28 | C29 | 180.0° | 179.9° |
| C26 | N28 | C29 | C30 | 100.0° | 179.9° |
| C26 | N28 | C29 | H29 | 20.0° | 60.0° |
| C26 | N28 | C29 | H29A | 140.0° | 60.0° |
| HN28 | N28 | C29 | C30 | 80.0° | 0.0° |
| HN28 | N28 | C29 | H29 | 160.0° | 120.0° |
| HN28 | N28 | C29 | H29A | 40.0° | 120.0° |
| N28 | C29 | C30 | H29 | 120.0° | 120.0° |
| N28 | C29 | C30 | H29A | 120.0° | 120.0° |
| N28 | C29 | H29 | H29A | 119.2° | 120.0° |
| N28 | C29 | C30 | O31 | 33.1° | 65.0° |
| N28 | C29 | C30 | H30 | 86.9° | 175.0° |
| N28 | C29 | C30 | H30A | 153.1° | 55.0° |
| C30 | C29 | H29 | H29A | 119.3° | 120.0° |
| C29 | C30 | O31 | H30 | 120.0° | 120.0° |
| C29 | C30 | O31 | H30A | 120.0° | 120.0° |
| C29 | C30 | H30 | H30A | 119.5° | 119.9° |
| C29 | C30 | O31 | HO31 | 180.0° | 180.0° |
| H29 | C29 | C30 | O31 | 153.1° | 55.0° |
| H29 | C29 | C30 | H30 | 33.1° | 65.1° |
| H29 | C29 | C30 | H30A | 86.9° | 175.0° |
| H29A | C29 | C30 | O31 | 86.9° | 175.0° |
| H29A | C29 | C30 | H30 | 153.1° | 54.9° |
| H29A | C29 | C30 | H30A | 33.1° | 65.0° |
| O31 | C30 | H30 | H30A | 119.5° | 120.0° |
| H30 | C30 | O31 | HO31 | 60.0° | 60.0° |
| H30A | C30 | O31 | HO31 | 60.0° | 60.0° |
