A1CSR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C6 | sing | 1.74Å | 1.74Å | |
| C7 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.37Å | Aromatic |
| C3 | O2 | sing | 1.36Å | 1.29Å | |
| O2 | C2 | sing | 1.43Å | 1.42Å | |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| O1 | C1 | doub | 1.21Å | 1.29Å | |
| C1 | N1 | sing | 1.35Å | 1.36Å | |
| N1 | C9 | sing | 1.47Å | 1.45Å | |
| C9 | C29 | sing | 1.53Å | 1.50Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C29 | C28 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C28 | C12 | sing | 1.53Å | 1.51Å | |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| C12 | N2 | sing | 1.46Å | 1.46Å | |
| C13 | N2 | sing | 1.46Å | 1.48Å | |
| C13 | C14 | sing | 1.51Å | 1.53Å | |
| N2 | C19 | sing | 1.35Å | 1.34Å | |
| C14 | C18 | doub | 1.39Å | 1.42Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | N3 | doub | 1.32Å | 1.37Å | Aromatic |
| C16 | N3 | sing | 1.32Å | 1.39Å | Aromatic |
| C19 | O3 | doub | 1.21Å | 1.27Å | |
| C19 | C20 | sing | 1.51Å | 1.52Å | |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| C21 | O4 | sing | 1.43Å | 1.42Å | |
| O4 | C22 | sing | 1.36Å | 1.27Å | |
| C22 | C27 | doub | 1.39Å | 1.40Å | Aromatic |
| C22 | C23 | sing | 1.39Å | 1.38Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | CL2 | sing | 1.74Å | 1.72Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| C23 | H16 | sing | 1.08Å | 1.08Å | |
| C24 | H17 | sing | 1.08Å | 1.08Å | |
| C26 | H18 | sing | 1.08Å | 1.08Å | |
| C27 | H19 | sing | 1.08Å | 1.08Å | |
| C28 | H20 | sing | 1.09Å | 1.10Å | |
| C28 | H21 | sing | 1.09Å | 1.10Å | |
| C29 | H22 | sing | 1.09Å | 1.10Å | |
| C29 | H23 | sing | 1.09Å | 1.10Å | |
| C2 | H24 | sing | 1.09Å | 1.10Å | |
| C2 | H25 | sing | 1.09Å | 1.10Å | |
| C4 | H26 | sing | 1.08Å | 1.08Å | |
| C5 | H27 | sing | 1.08Å | 1.08Å | |
| C7 | H28 | sing | 1.08Å | 1.08Å | |
| C8 | H29 | sing | 1.08Å | 1.08Å | |
| N1 | H30 | sing | 0.97Å | 1.00Å | |
| C9 | H31 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C6 | C7 | 116.7° | 120.0° |
| CL1 | C6 | C5 | 122.2° | 119.9° |
| C6 | C7 | C8 | 118.0° | 120.0° |
| C7 | C6 | C5 | 121.1° | 120.1° |
| C6 | C7 | H28 | 121.0° | 120.0° |
| C7 | C8 | C3 | 121.0° | 120.0° |
| C8 | C7 | H28 | 121.0° | 120.0° |
| C7 | C8 | H29 | 119.5° | 120.0° |
| C6 | C5 | C4 | 120.2° | 120.0° |
| C6 | C5 | H27 | 119.9° | 120.0° |
| C8 | C3 | C4 | 120.7° | 119.9° |
| C8 | C3 | O2 | 114.8° | 120.0° |
| C3 | C8 | H29 | 119.5° | 120.0° |
| C5 | C4 | C3 | 119.0° | 120.0° |
| C5 | C4 | H26 | 120.5° | 120.0° |
| C4 | C5 | H27 | 119.9° | 120.0° |
| C4 | C3 | O2 | 124.4° | 120.0° |
| C3 | C4 | H26 | 120.5° | 120.1° |
| C3 | O2 | C2 | 127.7° | 117.0° |
| O2 | C2 | C1 | 110.2° | 109.5° |
| O2 | C2 | H24 | 109.3° | 109.5° |
| O2 | C2 | H25 | 109.3° | 109.4° |
| C2 | C1 | O1 | 124.5° | 120.0° |
| C2 | C1 | N1 | 114.2° | 120.0° |
| C1 | C2 | H24 | 109.3° | 109.5° |
| C1 | C2 | H25 | 109.3° | 109.4° |
| O1 | C1 | N1 | 121.1° | 120.0° |
| C1 | N1 | C9 | 123.2° | 120.0° |
| C1 | N1 | H30 | 118.4° | 120.0° |
| N1 | C9 | C29 | 102.3° | 109.5° |
| N1 | C9 | C10 | 107.2° | 109.5° |
| C9 | N1 | H30 | 118.4° | 119.9° |
| N1 | C9 | H31 | 111.9° | 109.4° |
| C29 | C9 | C10 | 113.0° | 109.5° |
| C9 | C29 | C28 | 120.6° | 109.4° |
| C9 | C29 | H22 | 106.6° | 109.5° |
| C9 | C29 | H23 | 106.6° | 109.5° |
| C29 | C9 | H31 | 111.1° | 109.5° |
| C9 | C10 | C11 | 109.9° | 109.5° |
| C9 | C10 | H1 | 109.4° | 109.4° |
| C9 | C10 | H2 | 109.4° | 109.5° |
| C10 | C9 | H31 | 111.1° | 109.5° |
| C29 | C28 | C12 | 116.9° | 109.5° |
| C29 | C28 | H20 | 107.6° | 109.5° |
| C29 | C28 | H21 | 107.6° | 109.5° |
| C28 | C29 | H22 | 106.6° | 109.4° |
| C28 | C29 | H23 | 106.6° | 109.5° |
| C10 | C11 | C12 | 108.8° | 109.5° |
| C11 | C10 | H1 | 109.4° | 109.5° |
| C11 | C10 | H2 | 109.4° | 109.5° |
| C10 | C11 | H3 | 109.6° | 109.4° |
| C10 | C11 | H4 | 109.7° | 109.4° |
| C28 | C12 | C11 | 108.7° | 109.5° |
| C28 | C12 | N2 | 113.2° | 109.5° |
| C28 | C12 | H5 | 109.6° | 109.4° |
| C12 | C28 | H20 | 107.6° | 109.5° |
| C12 | C28 | H21 | 107.6° | 109.4° |
| C11 | C12 | N2 | 105.1° | 109.5° |
| C12 | C11 | H3 | 109.6° | 109.4° |
| C12 | C11 | H4 | 109.6° | 109.5° |
| C11 | C12 | H5 | 109.7° | 109.4° |
| C12 | N2 | C13 | 121.4° | 120.0° |
| C12 | N2 | C19 | 116.9° | 120.0° |
| N2 | C12 | H5 | 110.4° | 109.5° |
| N2 | C13 | C14 | 115.0° | 109.5° |
| C13 | N2 | C19 | 121.6° | 120.0° |
| N2 | C13 | H6 | 108.1° | 109.5° |
| N2 | C13 | H7 | 108.1° | 109.5° |
| C13 | C14 | C18 | 118.0° | 120.8° |
| C13 | C14 | C15 | 123.5° | 120.8° |
| C14 | C13 | H6 | 108.1° | 109.4° |
| C14 | C13 | H7 | 108.1° | 109.4° |
| N2 | C19 | O3 | 116.1° | 120.0° |
| N2 | C19 | C20 | 124.8° | 120.0° |
| C18 | C14 | C15 | 118.5° | 118.5° |
| C14 | C18 | C17 | 121.4° | 119.2° |
| C14 | C18 | H11 | 119.3° | 120.4° |
| C14 | C15 | C16 | 118.5° | 119.1° |
| C14 | C15 | H8 | 120.8° | 120.4° |
| C18 | C17 | N3 | 119.4° | 120.8° |
| C18 | C17 | H10 | 120.3° | 119.6° |
| C17 | C18 | H11 | 119.3° | 120.4° |
| C15 | C16 | N3 | 122.8° | 120.8° |
| C16 | C15 | H8 | 120.7° | 120.4° |
| C15 | C16 | H9 | 118.6° | 119.6° |
| C17 | N3 | C16 | 119.4° | 121.7° |
| N3 | C17 | H10 | 120.3° | 119.6° |
| N3 | C16 | H9 | 118.6° | 119.6° |
| O3 | C19 | C20 | 119.0° | 120.0° |
| C19 | C20 | C21 | 106.4° | 109.5° |
| C19 | C20 | H12 | 110.3° | 109.5° |
| C19 | C20 | H13 | 110.2° | 109.5° |
| C20 | C21 | O4 | 110.7° | 109.5° |
| C21 | C20 | H12 | 110.2° | 109.5° |
| C21 | C20 | H13 | 110.3° | 109.4° |
| C20 | C21 | H14 | 109.2° | 109.5° |
| C20 | C21 | H15 | 109.2° | 109.5° |
| C21 | O4 | C22 | 120.6° | 117.0° |
| O4 | C21 | H14 | 109.2° | 109.5° |
| O4 | C21 | H15 | 109.1° | 109.4° |
| O4 | C22 | C27 | 127.0° | 120.1° |
| O4 | C22 | C23 | 112.7° | 120.1° |
| C27 | C22 | C23 | 120.3° | 119.9° |
| C22 | C27 | C26 | 119.0° | 120.0° |
| C22 | C27 | H19 | 120.5° | 120.0° |
| C22 | C23 | C24 | 120.6° | 120.0° |
| C22 | C23 | H16 | 119.7° | 120.0° |
| C27 | C26 | C25 | 119.5° | 120.0° |
| C27 | C26 | H18 | 120.3° | 120.0° |
| C26 | C27 | H19 | 120.5° | 120.0° |
| C23 | C24 | C25 | 119.2° | 120.1° |
| C24 | C23 | H16 | 119.7° | 120.1° |
| C23 | C24 | H17 | 120.4° | 120.0° |
| C26 | C25 | C24 | 121.4° | 120.1° |
| C26 | C25 | CL2 | 125.2° | 120.0° |
| C25 | C26 | H18 | 120.2° | 120.0° |
| C24 | C25 | CL2 | 113.4° | 119.9° |
| C25 | C24 | H17 | 120.4° | 120.0° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H3 | C11 | H4 | 109.4° | 109.5° |
| H6 | C13 | H7 | 109.5° | 109.5° |
| H12 | C20 | H13 | 109.5° | 109.5° |
| H14 | C21 | H15 | 109.5° | 109.5° |
| H20 | C28 | H21 | 109.5° | 109.5° |
| H22 | C29 | H23 | 109.5° | 109.5° |
| H24 | C2 | H25 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C6 | C7 | C5 | 179.7° | 180.0° |
| CL1 | C6 | C7 | C8 | 179.5° | 179.8° |
| CL1 | C6 | C5 | C4 | 179.2° | 180.0° |
| CL1 | C6 | C5 | H27 | 0.8° | 0.0° |
| CL1 | C6 | C7 | H28 | 0.5° | 0.1° |
| C6 | C7 | C8 | H28 | 180.0° | 179.8° |
| C6 | C7 | C8 | C3 | 0.8° | 0.4° |
| C7 | C6 | C5 | C4 | 1.1° | 0.0° |
| C7 | C6 | C5 | H27 | 178.9° | 179.9° |
| C6 | C7 | C8 | H29 | 179.2° | 180.0° |
| C8 | C7 | C6 | C5 | 0.8° | 0.2° |
| C7 | C8 | C3 | H29 | 180.0° | 179.6° |
| C7 | C8 | C3 | C4 | 1.2° | 0.4° |
| C7 | C8 | C3 | O2 | 179.9° | 179.8° |
| C6 | C5 | C4 | H27 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 1.4° | 0.0° |
| C6 | C5 | C4 | H26 | 178.6° | 180.0° |
| C5 | C6 | C7 | H28 | 179.3° | 180.0° |
| C8 | C3 | C4 | C5 | 1.5° | 0.2° |
| C8 | C3 | C4 | O2 | 178.5° | 179.8° |
| C8 | C3 | O2 | C2 | 171.5° | 0.2° |
| C8 | C3 | C4 | H26 | 178.5° | 179.7° |
| C3 | C8 | C7 | H28 | 179.2° | 179.8° |
| C5 | C4 | C3 | H26 | 180.0° | 179.9° |
| C5 | C4 | C3 | O2 | 180.0° | 180.0° |
| C4 | C3 | O2 | C2 | 7.1° | 180.0° |
| C3 | C4 | C5 | H27 | 178.6° | 180.0° |
| C4 | C3 | C8 | H29 | 178.8° | 180.0° |
| C3 | O2 | C2 | C1 | 178.5° | 180.0° |
| C3 | O2 | C2 | H24 | 58.4° | 59.9° |
| C3 | O2 | C2 | H25 | 61.4° | 60.0° |
| O2 | C3 | C4 | H26 | 0.0° | 0.1° |
| O2 | C3 | C8 | H29 | 0.1° | 0.2° |
| O2 | C2 | C1 | H24 | 120.1° | 120.1° |
| O2 | C2 | C1 | H25 | 120.1° | 120.0° |
| O2 | C2 | C1 | O1 | 15.4° | 0.0° |
| O2 | C2 | C1 | N1 | 169.9° | 180.0° |
| O2 | C2 | H24 | H25 | 119.7° | 120.0° |
| C2 | C1 | O1 | N1 | 174.3° | 180.0° |
| C2 | C1 | N1 | C9 | 162.0° | 180.0° |
| C1 | C2 | H24 | H25 | 119.6° | 120.0° |
| C2 | C1 | N1 | H30 | 18.0° | 0.0° |
| O1 | C1 | N1 | C9 | 12.9° | 0.0° |
| O1 | C1 | C2 | H24 | 135.5° | 120.0° |
| O1 | C1 | C2 | H25 | 104.8° | 120.0° |
| O1 | C1 | N1 | H30 | 167.1° | 180.0° |
| C1 | N1 | C9 | H30 | 180.0° | 180.0° |
| C1 | N1 | C9 | C29 | 104.3° | 155.0° |
| C1 | N1 | C9 | C10 | 136.6° | 85.0° |
| N1 | C1 | C2 | H24 | 49.8° | 60.0° |
| N1 | C1 | C2 | H25 | 69.9° | 60.0° |
| C1 | N1 | C9 | H31 | 14.7° | 35.0° |
| N1 | C9 | C29 | C10 | 114.9° | 120.1° |
| N1 | C9 | C29 | H31 | 119.5° | 119.9° |
| N1 | C9 | C10 | H31 | 122.5° | 119.9° |
| N1 | C9 | C29 | C28 | 136.0° | 180.0° |
| N1 | C9 | C10 | C11 | 158.0° | 180.0° |
| N1 | C9 | C10 | H1 | 82.0° | 60.0° |
| N1 | C9 | C10 | H2 | 37.9° | 59.9° |
| N1 | C9 | C29 | H22 | 14.4° | 60.0° |
| N1 | C9 | C29 | H23 | 102.4° | 60.1° |
| C29 | C9 | C10 | H31 | 125.6° | 120.0° |
| C9 | C29 | C28 | H22 | 121.6° | 120.0° |
| C9 | C29 | C28 | H23 | 121.6° | 120.0° |
| C29 | C9 | C10 | C11 | 46.1° | 60.0° |
| C9 | C29 | C28 | C12 | 17.4° | 60.0° |
| C29 | C9 | C10 | H1 | 166.2° | 60.0° |
| C29 | C9 | C10 | H2 | 74.0° | 180.0° |
| C9 | C29 | C28 | H20 | 138.4° | 60.0° |
| C9 | C29 | C28 | H21 | 103.7° | 179.9° |
| C9 | C29 | H22 | H23 | 115.0° | 120.0° |
| C29 | C9 | N1 | H30 | 75.7° | 25.0° |
| C10 | C9 | C29 | C28 | 21.1° | 60.0° |
| C9 | C10 | C11 | H1 | 120.1° | 120.0° |
| C9 | C10 | C11 | H2 | 120.1° | 120.0° |
| C9 | C10 | C11 | C12 | 70.3° | 59.9° |
| C9 | C10 | H1 | H2 | 119.8° | 120.0° |
| C9 | C10 | C11 | H3 | 49.6° | 60.0° |
| C9 | C10 | C11 | H4 | 169.8° | 179.9° |
| C10 | C9 | C29 | H22 | 100.4° | 179.9° |
| C10 | C9 | C29 | H23 | 142.7° | 60.0° |
| C10 | C9 | N1 | H30 | 43.4° | 95.0° |
| C29 | C28 | C12 | H20 | 121.1° | 120.1° |
| C29 | C28 | C12 | H21 | 121.1° | 120.0° |
| C29 | C28 | C12 | C11 | 37.7° | 60.0° |
| C29 | C28 | C12 | N2 | 154.1° | 180.0° |
| C29 | C28 | C12 | H5 | 82.2° | 60.0° |
| C29 | C28 | H20 | H21 | 116.7° | 120.0° |
| C28 | C29 | H22 | H23 | 115.0° | 120.0° |
| C28 | C29 | C9 | H31 | 104.4° | 60.0° |
| C10 | C11 | C12 | C28 | 64.1° | 59.9° |
| C10 | C11 | C12 | H3 | 119.9° | 120.0° |
| C10 | C11 | C12 | H4 | 119.9° | 120.0° |
| C10 | C11 | C12 | N2 | 174.4° | 180.0° |
| C11 | C10 | H1 | H2 | 119.8° | 120.0° |
| C10 | C11 | H3 | H4 | 120.3° | 120.0° |
| C10 | C11 | C12 | H5 | 55.8° | 60.0° |
| C11 | C10 | C9 | H31 | 79.6° | 60.1° |
| C28 | C12 | C11 | N2 | 121.5° | 120.1° |
| C28 | C12 | C11 | H5 | 119.9° | 119.9° |
| C28 | C12 | N2 | H5 | 123.3° | 120.0° |
| C28 | C12 | N2 | C13 | 46.1° | 120.0° |
| C28 | C12 | N2 | C19 | 134.8° | 60.0° |
| C28 | C12 | C11 | H3 | 55.8° | 60.0° |
| C28 | C12 | C11 | H4 | 176.0° | 179.9° |
| C12 | C28 | H20 | H21 | 116.6° | 119.9° |
| C12 | C28 | C29 | H22 | 104.2° | 180.0° |
| C12 | C28 | C29 | H23 | 138.9° | 60.0° |
| C11 | C12 | N2 | H5 | 118.2° | 120.0° |
| C11 | C12 | N2 | C13 | 72.4° | 119.9° |
| C11 | C12 | N2 | C19 | 106.7° | 60.0° |
| C12 | C11 | C10 | H1 | 169.7° | 60.0° |
| C12 | C11 | C10 | H2 | 49.8° | 180.0° |
| C12 | C11 | H3 | H4 | 120.3° | 120.0° |
| C11 | C12 | C28 | H20 | 158.8° | 60.1° |
| C11 | C12 | C28 | H21 | 83.4° | 180.0° |
| C12 | N2 | C13 | C19 | 179.1° | 179.9° |
| C12 | N2 | C13 | C14 | 110.5° | 84.6° |
| C12 | N2 | C19 | O3 | 13.1° | 5.2° |
| C12 | N2 | C19 | C20 | 163.6° | 174.8° |
| N2 | C12 | C11 | H3 | 65.7° | 60.1° |
| N2 | C12 | C11 | H4 | 54.5° | 60.0° |
| C12 | N2 | C13 | H6 | 10.3° | 35.4° |
| C12 | N2 | C13 | H7 | 128.7° | 155.4° |
| N2 | C12 | C28 | H20 | 84.8° | 60.0° |
| N2 | C12 | C28 | H21 | 33.1° | 60.0° |
| N2 | C13 | C14 | H6 | 120.8° | 120.0° |
| N2 | C13 | C14 | H7 | 120.8° | 120.0° |
| N2 | C13 | C14 | C18 | 166.2° | 95.3° |
| N2 | C13 | C14 | C15 | 12.1° | 84.4° |
| C13 | N2 | C19 | O3 | 165.9° | 174.8° |
| C13 | N2 | C19 | C20 | 17.3° | 5.2° |
| C13 | N2 | C12 | H5 | 169.4° | 0.0° |
| N2 | C13 | H6 | H7 | 117.5° | 120.1° |
| C14 | C13 | N2 | C19 | 70.5° | 95.4° |
| C13 | C14 | C18 | C15 | 178.4° | 179.7° |
| C13 | C14 | C18 | C17 | 178.2° | 180.0° |
| C13 | C14 | C15 | C16 | 178.5° | 180.0° |
| C14 | C13 | H6 | H7 | 117.5° | 119.9° |
| C13 | C14 | C15 | H8 | 1.5° | 0.0° |
| C13 | C14 | C18 | H11 | 1.8° | 0.0° |
| N2 | C19 | O3 | C20 | 177.0° | 180.0° |
| N2 | C19 | C20 | C21 | 178.7° | 174.9° |
| C19 | N2 | C12 | H5 | 11.5° | 180.0° |
| C19 | N2 | C13 | H6 | 168.7° | 144.6° |
| C19 | N2 | C13 | H7 | 50.4° | 24.5° |
| N2 | C19 | C20 | H12 | 59.2° | 54.9° |
| N2 | C19 | C20 | H13 | 61.8° | 65.1° |
| C14 | C18 | C17 | H11 | 180.0° | 180.0° |
| C18 | C14 | C15 | C16 | 0.2° | 0.3° |
| C14 | C18 | C17 | N3 | 1.0° | 0.0° |
| C18 | C14 | C13 | H6 | 73.0° | 144.7° |
| C18 | C14 | C13 | H7 | 45.4° | 24.8° |
| C18 | C14 | C15 | H8 | 179.8° | 179.7° |
| C14 | C18 | C17 | H10 | 179.0° | 179.7° |
| C15 | C14 | C18 | C17 | 0.2° | 0.3° |
| C14 | C15 | C16 | H8 | 180.0° | 180.0° |
| C14 | C15 | C16 | N3 | 0.2° | 0.0° |
| C15 | C14 | C13 | H6 | 108.7° | 35.6° |
| C15 | C14 | C13 | H7 | 132.9° | 155.6° |
| C14 | C15 | C16 | H9 | 179.8° | 180.0° |
| C15 | C14 | C18 | H11 | 179.8° | 179.7° |
| C18 | C17 | N3 | H10 | 180.0° | 179.7° |
| C18 | C17 | N3 | C16 | 1.3° | 0.3° |
| C15 | C16 | N3 | C17 | 0.9° | 0.3° |
| C15 | C16 | N3 | H9 | 180.0° | 180.0° |
| C17 | N3 | C16 | H9 | 179.0° | 179.7° |
| N3 | C17 | C18 | H11 | 179.0° | 180.0° |
| N3 | C16 | C15 | H8 | 179.8° | 180.0° |
| C16 | N3 | C17 | H10 | 178.7° | 180.0° |
| O3 | C19 | C20 | C21 | 2.0° | 5.1° |
| O3 | C19 | C20 | H12 | 117.5° | 125.1° |
| O3 | C19 | C20 | H13 | 121.5° | 114.9° |
| C19 | C20 | C21 | H12 | 119.5° | 120.0° |
| C19 | C20 | C21 | H13 | 119.5° | 120.0° |
| C19 | C20 | C21 | O4 | 169.4° | 180.0° |
| C19 | C20 | H12 | H13 | 121.4° | 120.0° |
| C19 | C20 | C21 | H14 | 70.4° | 60.0° |
| C19 | C20 | C21 | H15 | 49.2° | 60.0° |
| C20 | C21 | O4 | H14 | 120.2° | 120.0° |
| C20 | C21 | O4 | H15 | 120.2° | 120.0° |
| C20 | C21 | O4 | C22 | 173.7° | 180.0° |
| C21 | C20 | H12 | H13 | 121.4° | 120.0° |
| C20 | C21 | H14 | H15 | 119.4° | 120.0° |
| C21 | O4 | C22 | C27 | 18.0° | 180.0° |
| C21 | O4 | C22 | C23 | 161.8° | 0.3° |
| O4 | C21 | C20 | H12 | 49.9° | 60.0° |
| O4 | C21 | C20 | H13 | 71.1° | 60.0° |
| O4 | C21 | H14 | H15 | 119.4° | 120.0° |
| O4 | C22 | C27 | C23 | 179.8° | 179.7° |
| O4 | C22 | C27 | C26 | 179.9° | 179.7° |
| O4 | C22 | C23 | C24 | 179.4° | 179.7° |
| C22 | O4 | C21 | H14 | 53.5° | 60.0° |
| C22 | O4 | C21 | H15 | 66.1° | 60.0° |
| O4 | C22 | C23 | H16 | 0.6° | 0.3° |
| O4 | C22 | C27 | H19 | 0.1° | 0.3° |
| C22 | C27 | C26 | H19 | 180.0° | 180.0° |
| C27 | C22 | C23 | C24 | 0.4° | 0.0° |
| C22 | C27 | C26 | C25 | 0.6° | 0.1° |
| C27 | C22 | C23 | H16 | 179.6° | 180.0° |
| C22 | C27 | C26 | H18 | 179.4° | 180.0° |
| C23 | C22 | C27 | C26 | 0.1° | 0.0° |
| C22 | C23 | C24 | H16 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.4° | 0.1° |
| C22 | C23 | C24 | H17 | 179.6° | 180.0° |
| C23 | C22 | C27 | H19 | 179.9° | 180.0° |
| C27 | C26 | C25 | H18 | 180.0° | 179.9° |
| C27 | C26 | C25 | C24 | 0.6° | 0.1° |
| C27 | C26 | C25 | CL2 | 177.5° | 180.0° |
| C23 | C24 | C25 | C26 | 0.2° | 0.1° |
| C23 | C24 | C25 | H17 | 180.0° | 179.9° |
| C23 | C24 | C25 | CL2 | 177.4° | 180.0° |
| C26 | C25 | C24 | CL2 | 177.2° | 179.9° |
| C26 | C25 | C24 | H17 | 179.9° | 180.0° |
| C25 | C26 | C27 | H19 | 179.4° | 179.9° |
| C25 | C24 | C23 | H16 | 179.6° | 180.0° |
| C24 | C25 | C26 | H18 | 179.4° | 180.0° |
| CL2 | C25 | C24 | H17 | 2.6° | 0.1° |
| CL2 | C25 | C26 | H18 | 2.5° | 0.1° |
| H1 | C10 | C11 | H3 | 70.4° | 180.0° |
| H1 | C10 | C11 | H4 | 49.7° | 60.0° |
| H1 | C10 | C9 | H31 | 40.5° | 180.0° |
| H2 | C10 | C11 | H3 | 169.7° | 60.0° |
| H2 | C10 | C11 | H4 | 70.1° | 60.0° |
| H2 | C10 | C9 | H31 | 160.4° | 60.0° |
| H3 | C11 | C12 | H5 | 175.7° | 180.0° |
| H4 | C11 | C12 | H5 | 64.1° | 60.0° |
| H5 | C12 | C28 | H20 | 38.9° | 180.0° |
| H5 | C12 | C28 | H21 | 156.8° | 60.0° |
| H8 | C15 | C16 | H9 | 0.2° | 0.0° |
| H10 | C17 | C18 | H11 | 1.0° | 0.3° |
| H12 | C20 | C21 | H14 | 170.1° | 180.0° |
| H12 | C20 | C21 | H15 | 70.3° | 60.0° |
| H13 | C20 | C21 | H14 | 49.1° | 60.0° |
| H13 | C20 | C21 | H15 | 168.7° | 180.0° |
| H16 | C23 | C24 | H17 | 0.4° | 0.1° |
| H18 | C26 | C27 | H19 | 0.6° | 0.0° |
| H20 | C28 | C29 | H22 | 16.8° | 60.0° |
| H20 | C28 | C29 | H23 | 100.0° | 180.0° |
| H21 | C28 | C29 | H22 | 134.7° | 60.1° |
| H21 | C28 | C29 | H23 | 17.8° | 60.0° |
| H22 | C29 | C9 | H31 | 134.0° | 59.9° |
| H23 | C29 | C9 | H31 | 17.1° | 180.0° |
| H26 | C4 | C5 | H27 | 1.4° | 0.0° |
| H28 | C7 | C8 | H29 | 0.8° | 0.2° |
| H30 | N1 | C9 | H31 | 165.4° | 145.0° |
