82X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | doub | 1.38Å | 1.42Å | Aromatic |
| C11 | C7 | sing | 1.39Å | 1.42Å | Aromatic |
| C11 | CL17 | sing | 1.74Å | 1.74Å | |
| C13 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | C7 | doub | 1.39Å | 1.42Å | Aromatic |
| C15 | CL16 | sing | 1.74Å | 1.74Å | |
| O18 | C19 | sing | 1.36Å | 1.35Å | |
| C19 | C20 | doub | 1.39Å | 1.42Å | Aromatic |
| C19 | C22 | sing | 1.38Å | 1.41Å | Aromatic |
| C20 | C21 | sing | 1.36Å | 1.41Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | C24 | doub | 1.41Å | 1.41Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | C23 | doub | 1.40Å | 1.42Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | C24 | sing | 1.40Å | 1.40Å | Aromatic |
| C23 | S27 | sing | 1.76Å | 1.70Å | Aromatic |
| C24 | C25 | sing | 1.45Å | 1.40Å | Aromatic |
| C25 | C26 | doub | 1.33Å | 1.39Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| S27 | C26 | sing | 1.75Å | 1.72Å | Aromatic |
| C26 | C28 | sing | 1.48Å | 1.45Å | Aromatic |
| C28 | C29 | doub | 1.40Å | 1.41Å | Aromatic |
| C29 | C30 | sing | 1.38Å | 1.41Å | Aromatic |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C30 | C31 | doub | 1.38Å | 1.42Å | Aromatic |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C2 | C1 | sing | 1.51Å | 1.48Å | |
| C1 | O18 | sing | 1.43Å | 1.39Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C3 | C2 | sing | 1.42Å | 1.40Å | Aromatic |
| C2 | C6 | doub | 1.35Å | 1.38Å | Aromatic |
| N4 | C3 | doub | 1.31Å | 1.31Å | Aromatic |
| C7 | C3 | sing | 1.48Å | 1.45Å | Aromatic |
| N4 | O5 | sing | 1.21Å | 1.39Å | Aromatic |
| O5 | C6 | sing | 1.34Å | 1.34Å | Aromatic |
| C6 | C8 | sing | 1.51Å | 1.52Å | |
| C10 | C8 | sing | 1.53Å | 1.54Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C9 | H9B | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å | |
| C28 | C33 | sing | 1.39Å | 1.41Å | Aromatic |
| C32 | C31 | sing | 1.40Å | 1.41Å | Aromatic |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| C33 | C32 | doub | 1.39Å | 1.41Å | Aromatic |
| C32 | C34 | sing | 1.48Å | 1.45Å | |
| C33 | H33 | sing | 1.08Å | 1.08Å | |
| O36 | C34 | doub | 1.21Å | 1.38Å | |
| C34 | O35 | sing | 1.35Å | 1.21Å | |
| O35 | HO35 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | C7 | 118.5° | 119.8° |
| C12 | C11 | CL17 | 116.8° | 120.1° |
| C11 | C12 | C13 | 121.3° | 120.1° |
| C11 | C12 | H12 | 119.3° | 119.9° |
| C7 | C11 | CL17 | 124.6° | 120.1° |
| C11 | C7 | C15 | 120.2° | 119.7° |
| C11 | C7 | C3 | 120.0° | 120.1° |
| C13 | C12 | H12 | 119.4° | 120.0° |
| C12 | C13 | C14 | 119.5° | 120.3° |
| C12 | C13 | H13 | 120.2° | 119.9° |
| C14 | C13 | H13 | 120.2° | 119.8° |
| C13 | C14 | C15 | 120.8° | 120.1° |
| C13 | C14 | H14 | 119.6° | 119.9° |
| C15 | C14 | H14 | 119.6° | 120.0° |
| C14 | C15 | C7 | 119.6° | 119.9° |
| C14 | C15 | CL16 | 117.4° | 120.0° |
| C7 | C15 | CL16 | 123.0° | 120.1° |
| C15 | C7 | C3 | 119.8° | 120.1° |
| O18 | C19 | C20 | 115.9° | 119.9° |
| O18 | C19 | C22 | 123.7° | 119.9° |
| C19 | O18 | C1 | 125.1° | 117.0° |
| C20 | C19 | C22 | 120.4° | 120.1° |
| C19 | C20 | C21 | 120.4° | 120.5° |
| C19 | C20 | H20 | 119.8° | 119.7° |
| C19 | C22 | C23 | 118.7° | 120.2° |
| C19 | C22 | H22 | 120.7° | 120.0° |
| C21 | C20 | H20 | 119.8° | 119.7° |
| C20 | C21 | C24 | 119.4° | 120.5° |
| C20 | C21 | H21 | 120.3° | 119.8° |
| C24 | C21 | H21 | 120.3° | 119.7° |
| C21 | C24 | C23 | 120.1° | 118.9° |
| C21 | C24 | C25 | 127.5° | 129.2° |
| C23 | C22 | H22 | 120.7° | 119.9° |
| C22 | C23 | C24 | 121.1° | 119.8° |
| C22 | C23 | S27 | 128.3° | 130.4° |
| C24 | C23 | S27 | 110.7° | 109.8° |
| C23 | C24 | C25 | 112.4° | 112.0° |
| C23 | S27 | C26 | 93.6° | 92.3° |
| C24 | C25 | C26 | 113.7° | 114.6° |
| C24 | C25 | H25 | 123.2° | 122.7° |
| C26 | C25 | H25 | 123.2° | 122.7° |
| C25 | C26 | S27 | 109.7° | 111.3° |
| C25 | C26 | C28 | 124.9° | 124.3° |
| S27 | C26 | C28 | 125.4° | 124.4° |
| C26 | C28 | C29 | 120.2° | 120.1° |
| C26 | C28 | C33 | 120.2° | 120.1° |
| C28 | C29 | C30 | 120.5° | 120.2° |
| C28 | C29 | H29 | 119.7° | 119.9° |
| C29 | C28 | C33 | 119.5° | 119.9° |
| C30 | C29 | H29 | 119.8° | 119.9° |
| C29 | C30 | C31 | 119.4° | 120.3° |
| C29 | C30 | H30 | 120.3° | 119.8° |
| C31 | C30 | H30 | 120.3° | 119.9° |
| C30 | C31 | C32 | 120.5° | 120.2° |
| C30 | C31 | H31 | 119.8° | 119.9° |
| C2 | C1 | O18 | 110.5° | 109.5° |
| C2 | C1 | H1 | 109.1° | 109.5° |
| C2 | C1 | H1A | 108.9° | 109.5° |
| C1 | C2 | C3 | 125.0° | 128.0° |
| C1 | C2 | C6 | 128.4° | 128.1° |
| O18 | C1 | H1 | 109.1° | 109.4° |
| O18 | C1 | H1A | 108.9° | 109.5° |
| H1 | C1 | H1A | 110.3° | 109.5° |
| C3 | C2 | C6 | 106.6° | 103.9° |
| C2 | C3 | N4 | 108.1° | 106.1° |
| C2 | C3 | C7 | 125.0° | 126.9° |
| C2 | C6 | O5 | 108.2° | 106.7° |
| C2 | C6 | C8 | 127.8° | 126.6° |
| N4 | C3 | C7 | 126.9° | 126.9° |
| C3 | N4 | O5 | 109.7° | 111.4° |
| N4 | O5 | C6 | 107.5° | 111.9° |
| O5 | C6 | C8 | 124.1° | 126.7° |
| C6 | C8 | C10 | 109.7° | 109.5° |
| C6 | C8 | C9 | 112.0° | 109.5° |
| C6 | C8 | H8 | 108.3° | 109.5° |
| C10 | C8 | C9 | 111.4° | 109.5° |
| C10 | C8 | H8 | 108.8° | 109.5° |
| C8 | C10 | H10 | 109.5° | 109.4° |
| C8 | C10 | H10A | 109.4° | 109.5° |
| C8 | C10 | H10B | 109.4° | 109.5° |
| C9 | C8 | H8 | 106.4° | 109.5° |
| C8 | C9 | H9 | 109.5° | 109.5° |
| C8 | C9 | H9A | 109.5° | 109.5° |
| C8 | C9 | H9B | 109.5° | 109.5° |
| H9 | C9 | H9A | 109.5° | 109.4° |
| H9 | C9 | H9B | 109.5° | 109.5° |
| H9A | C9 | H9B | 109.5° | 109.5° |
| H10 | C10 | H10A | 109.5° | 109.5° |
| H10 | C10 | H10B | 109.5° | 109.4° |
| H10A | C10 | H10B | 109.5° | 109.5° |
| C28 | C33 | C32 | 120.6° | 119.7° |
| C28 | C33 | H33 | 119.7° | 120.2° |
| C32 | C31 | H31 | 119.7° | 119.9° |
| C31 | C32 | C33 | 119.4° | 119.8° |
| C31 | C32 | C34 | 120.5° | 120.1° |
| C33 | C32 | C34 | 120.1° | 120.1° |
| C32 | C33 | H33 | 119.7° | 120.1° |
| C32 | C34 | O36 | 120.7° | 120.0° |
| C32 | C34 | O35 | 120.8° | 120.0° |
| O36 | C34 | O35 | 118.5° | 120.0° |
| C34 | O35 | HO35 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | C7 | CL17 | 179.1° | 179.7° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 1.6° | 0.1° |
| C11 | C12 | C13 | H13 | 178.4° | 180.0° |
| C12 | C11 | C7 | C15 | 0.8° | 0.1° |
| C12 | C11 | C7 | C3 | 178.3° | 179.7° |
| C7 | C11 | C12 | C13 | 1.2° | 0.0° |
| C7 | C11 | C12 | H12 | 178.8° | 180.0° |
| C11 | C7 | C15 | C14 | 0.7° | 0.1° |
| C11 | C7 | C15 | C3 | 177.5° | 179.8° |
| C11 | C7 | C15 | CL16 | 179.9° | 179.9° |
| C11 | C7 | C3 | C2 | 78.8° | 121.5° |
| C11 | C7 | C3 | N4 | 101.2° | 58.6° |
| CL17 | C11 | C12 | C13 | 179.6° | 179.7° |
| CL17 | C11 | C12 | H12 | 0.3° | 0.3° |
| CL17 | C11 | C7 | C15 | 179.9° | 179.8° |
| CL17 | C11 | C7 | C3 | 2.6° | 0.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 1.6° | 0.0° |
| C12 | C13 | C14 | H14 | 178.4° | 179.9° |
| H12 | C12 | C13 | C14 | 178.4° | 180.0° |
| H12 | C12 | C13 | H13 | 1.6° | 0.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C7 | 1.2° | 0.1° |
| C13 | C14 | C15 | CL16 | 179.7° | 180.0° |
| H13 | C13 | C14 | C15 | 178.4° | 179.9° |
| H13 | C13 | C14 | H14 | 1.6° | 0.0° |
| C14 | C15 | C7 | CL16 | 179.1° | 179.9° |
| C14 | C15 | C7 | C3 | 178.3° | 179.6° |
| H14 | C14 | C15 | C7 | 178.9° | 180.0° |
| H14 | C14 | C15 | CL16 | 0.3° | 0.0° |
| C15 | C7 | C3 | C2 | 98.7° | 58.8° |
| C15 | C7 | C3 | N4 | 81.2° | 121.2° |
| CL16 | C15 | C7 | C3 | 2.6° | 0.3° |
| O18 | C19 | C20 | C22 | 178.0° | 179.8° |
| O18 | C19 | C20 | C21 | 177.1° | 179.8° |
| O18 | C19 | C20 | H20 | 3.0° | 0.3° |
| O18 | C19 | C22 | C23 | 177.2° | 179.8° |
| O18 | C19 | C22 | H22 | 2.7° | 0.2° |
| C19 | O18 | C1 | C2 | 175.7° | 180.0° |
| C19 | O18 | C1 | H1 | 64.3° | 60.0° |
| C19 | O18 | C1 | H1A | 56.1° | 60.0° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C24 | 0.9° | 0.0° |
| C19 | C20 | C21 | H21 | 179.1° | 180.0° |
| C20 | C19 | C22 | C23 | 0.6° | 0.0° |
| C20 | C19 | C22 | H22 | 179.4° | 180.0° |
| C20 | C19 | O18 | C1 | 175.0° | 0.0° |
| C22 | C19 | C20 | C21 | 1.0° | 0.0° |
| C22 | C19 | C20 | H20 | 179.0° | 180.0° |
| C19 | C22 | C23 | H22 | 180.0° | 180.0° |
| C19 | C22 | C23 | C24 | 0.2° | 0.0° |
| C19 | C22 | C23 | S27 | 179.4° | 180.0° |
| C22 | C19 | O18 | C1 | 3.0° | 179.7° |
| C20 | C21 | C24 | H21 | 180.0° | 180.0° |
| C20 | C21 | C24 | C23 | 0.5° | 0.0° |
| C20 | C21 | C24 | C25 | 178.9° | 180.0° |
| H20 | C20 | C21 | C24 | 179.1° | 180.0° |
| H20 | C20 | C21 | H21 | 0.9° | 0.1° |
| C21 | C24 | C23 | C22 | 0.2° | 0.0° |
| C21 | C24 | C23 | C25 | 178.6° | 180.0° |
| C21 | C24 | C23 | S27 | 179.6° | 180.0° |
| C21 | C24 | C25 | C26 | 178.4° | 180.0° |
| C21 | C24 | C25 | H25 | 1.6° | 0.1° |
| H21 | C21 | C24 | C23 | 179.5° | 180.0° |
| H21 | C21 | C24 | C25 | 1.1° | 0.0° |
| C22 | C23 | C24 | S27 | 179.7° | 180.0° |
| C22 | C23 | C24 | C25 | 178.8° | 180.0° |
| C22 | C23 | S27 | C26 | 178.4° | 180.0° |
| H22 | C22 | C23 | C24 | 179.8° | 180.0° |
| H22 | C22 | C23 | S27 | 0.5° | 0.0° |
| C23 | C24 | C25 | C26 | 0.1° | 0.1° |
| C23 | C24 | C25 | H25 | 179.9° | 179.9° |
| C24 | C23 | S27 | C26 | 1.3° | 0.0° |
| S27 | C23 | C24 | C25 | 0.9° | 0.0° |
| C23 | S27 | C26 | C25 | 1.4° | 0.1° |
| C23 | S27 | C26 | C28 | 176.4° | 180.0° |
| C24 | C25 | C26 | H25 | 180.0° | 179.9° |
| C24 | C25 | C26 | S27 | 1.1° | 0.1° |
| C24 | C25 | C26 | C28 | 176.7° | 180.0° |
| C25 | C26 | S27 | C28 | 177.8° | 179.9° |
| C25 | C26 | C28 | C29 | 167.6° | 0.1° |
| C25 | C26 | C28 | C33 | 11.7° | 180.0° |
| H25 | C25 | C26 | S27 | 178.9° | 180.0° |
| H25 | C25 | C26 | C28 | 3.3° | 0.1° |
| S27 | C26 | C28 | C29 | 9.9° | 180.0° |
| S27 | C26 | C28 | C33 | 170.8° | 0.1° |
| C26 | C28 | C29 | C33 | 179.3° | 179.9° |
| C26 | C28 | C29 | C30 | 179.4° | 179.9° |
| C26 | C28 | C29 | H29 | 0.6° | 0.3° |
| C26 | C28 | C33 | C32 | 178.8° | 179.5° |
| C26 | C28 | C33 | H33 | 1.2° | 0.0° |
| C28 | C29 | C30 | H29 | 180.0° | 179.8° |
| C28 | C29 | C30 | C31 | 0.1° | 0.2° |
| C28 | C29 | C30 | H30 | 179.9° | 179.7° |
| C29 | C28 | C33 | C32 | 0.5° | 0.5° |
| C29 | C28 | C33 | H33 | 179.5° | 180.0° |
| C29 | C30 | C31 | H30 | 180.0° | 179.9° |
| C30 | C29 | C28 | C33 | 0.1° | 0.0° |
| C29 | C30 | C31 | C32 | 0.9° | 0.0° |
| C29 | C30 | C31 | H31 | 179.1° | 180.0° |
| H29 | C29 | C30 | C31 | 179.9° | 180.0° |
| H29 | C29 | C30 | H30 | 0.1° | 0.0° |
| H29 | C29 | C28 | C33 | 179.9° | 179.8° |
| C30 | C31 | C32 | H31 | 180.0° | 180.0° |
| C30 | C31 | C32 | C33 | 1.5° | 0.5° |
| C30 | C31 | C32 | C34 | 179.4° | 179.9° |
| H30 | C30 | C31 | C32 | 179.1° | 180.0° |
| H30 | C30 | C31 | H31 | 0.8° | 0.1° |
| C2 | C1 | O18 | H1 | 120.0° | 120.0° |
| C2 | C1 | O18 | H1A | 119.6° | 120.0° |
| C2 | C1 | H1 | H1A | 119.6° | 120.0° |
| C1 | C2 | C3 | C6 | 179.9° | 179.7° |
| C1 | C2 | C3 | N4 | 179.9° | 180.0° |
| C1 | C2 | C3 | C7 | 0.0° | 0.0° |
| C1 | C2 | C6 | O5 | 179.9° | 179.9° |
| C1 | C2 | C6 | C8 | 0.2° | 0.0° |
| O18 | C1 | H1 | H1A | 119.6° | 119.9° |
| O18 | C1 | C2 | C3 | 69.2° | 95.6° |
| O18 | C1 | C2 | C6 | 111.0° | 84.1° |
| H1 | C1 | C2 | C3 | 170.8° | 24.4° |
| H1 | C1 | C2 | C6 | 9.0° | 156.0° |
| H1A | C1 | C2 | C3 | 50.4° | 144.4° |
| H1A | C1 | C2 | C6 | 129.4° | 35.9° |
| C2 | C3 | N4 | C7 | 179.9° | 179.9° |
| C2 | C3 | N4 | O5 | 0.2° | 0.1° |
| C3 | C2 | C6 | O5 | 0.2° | 0.4° |
| C3 | C2 | C6 | C8 | 179.6° | 179.7° |
| C6 | C2 | C3 | N4 | 0.3° | 0.3° |
| C6 | C2 | C3 | C7 | 179.8° | 179.8° |
| C2 | C6 | O5 | N4 | 0.1° | 0.4° |
| C2 | C6 | O5 | C8 | 179.8° | 179.9° |
| C2 | C6 | C8 | C10 | 107.9° | 120.0° |
| C2 | C6 | C8 | C9 | 127.8° | 120.0° |
| C2 | C6 | C8 | H8 | 10.8° | 0.0° |
| C3 | N4 | O5 | C6 | 0.1° | 0.2° |
| C7 | C3 | N4 | O5 | 179.9° | 180.0° |
| N4 | O5 | C6 | C8 | 179.7° | 179.7° |
| O5 | C6 | C8 | C10 | 71.9° | 60.1° |
| O5 | C6 | C8 | C9 | 52.4° | 59.9° |
| O5 | C6 | C8 | H8 | 169.4° | 179.9° |
| C6 | C8 | C10 | C9 | 124.6° | 120.0° |
| C6 | C8 | C10 | H8 | 118.3° | 120.0° |
| C6 | C8 | C9 | H8 | 118.1° | 120.0° |
| C6 | C8 | C9 | H9 | 146.9° | 60.0° |
| C6 | C8 | C9 | H9A | 26.9° | 180.0° |
| C6 | C8 | C9 | H9B | 93.1° | 60.0° |
| C6 | C8 | C10 | H10 | 26.6° | 180.0° |
| C6 | C8 | C10 | H10A | 93.4° | 60.0° |
| C6 | C8 | C10 | H10B | 146.6° | 60.1° |
| C10 | C8 | C9 | H8 | 118.5° | 120.0° |
| C10 | C8 | C9 | H9 | 89.7° | 60.0° |
| C10 | C8 | C9 | H9A | 150.3° | 60.0° |
| C10 | C8 | C9 | H9B | 30.3° | 180.0° |
| C8 | C10 | H10 | H10A | 120.0° | 120.0° |
| C8 | C10 | H10 | H10B | 120.0° | 120.0° |
| C8 | C10 | H10A | H10B | 120.0° | 120.1° |
| C8 | C9 | H9 | H9A | 120.0° | 120.0° |
| C8 | C9 | H9 | H9B | 120.0° | 120.0° |
| C8 | C9 | H9A | H9B | 120.0° | 120.0° |
| C9 | C8 | C10 | H10 | 98.0° | 60.0° |
| C9 | C8 | C10 | H10A | 141.9° | 60.0° |
| C9 | C8 | C10 | H10B | 21.9° | 180.0° |
| H8 | C8 | C9 | H9 | 28.8° | 180.0° |
| H8 | C8 | C9 | H9A | 91.2° | 60.0° |
| H8 | C8 | C9 | H9B | 148.8° | 60.0° |
| H8 | C8 | C10 | H10 | 144.9° | 60.0° |
| H8 | C8 | C10 | H10A | 24.9° | 180.0° |
| H8 | C8 | C10 | H10B | 95.1° | 59.9° |
| H9 | C9 | H9A | H9B | 120.0° | 120.0° |
| H10 | C10 | H10A | H10B | 120.0° | 120.0° |
| C28 | C33 | C32 | C31 | 1.3° | 0.7° |
| C28 | C33 | C32 | H33 | 180.0° | 179.5° |
| C28 | C33 | C32 | C34 | 179.6° | 179.7° |
| C31 | C32 | C33 | C34 | 179.1° | 179.6° |
| C31 | C32 | C33 | H33 | 178.7° | 179.8° |
| C31 | C32 | C34 | O36 | 179.1° | 180.0° |
| C31 | C32 | C34 | O35 | 1.8° | 0.0° |
| H31 | C31 | C32 | C33 | 178.5° | 179.5° |
| H31 | C31 | C32 | C34 | 0.6° | 0.0° |
| C33 | C32 | C34 | O36 | 0.0° | 0.4° |
| C33 | C32 | C34 | O35 | 179.1° | 179.6° |
| C34 | C32 | C33 | H33 | 0.4° | 0.2° |
| C32 | C34 | O36 | O35 | 179.1° | 180.0° |
| C32 | C34 | O35 | HO35 | 179.1° | 180.0° |
| O36 | C34 | O35 | HO35 | 0.0° | 0.0° |
