A1ICU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C19 | C18 | sing | 1.53Å | 1.52Å | |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| C21 | C16 | sing | 1.53Å | 1.54Å | |
| C17 | C16 | sing | 1.53Å | 1.51Å | |
| C17 | C22 | sing | 1.51Å | 1.51Å | |
| C16 | C15 | sing | 1.51Å | 1.51Å | |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C27 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | O3 | doub | 1.21Å | 1.23Å | |
| C15 | N3 | sing | 1.35Å | 1.36Å | |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | N3 | sing | 1.47Å | 1.48Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| N3 | C12 | sing | 1.47Å | 1.47Å | |
| C14 | C10 | sing | 1.53Å | 1.53Å | |
| C12 | C11 | sing | 1.53Å | 1.51Å | |
| O1 | C8 | doub | 1.22Å | 1.23Å | |
| C4 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.53Å | 1.55Å | |
| C10 | O2 | sing | 1.43Å | 1.43Å | |
| C10 | C9 | sing | 1.53Å | 1.52Å | |
| C8 | C5 | sing | 1.47Å | 1.48Å | |
| C8 | N2 | sing | 1.35Å | 1.38Å | |
| C5 | C6 | doub | 1.41Å | 1.40Å | Aromatic |
| C9 | N2 | sing | 1.47Å | 1.50Å | |
| N2 | C7 | sing | 1.36Å | 1.37Å | |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | N1 | sing | 1.36Å | 1.41Å | |
| C7 | N1 | doub | 1.30Å | 1.30Å | |
| O2 | H16 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H26 | sing | 1.09Å | 1.10Å | |
| C21 | H25 | sing | 1.09Å | 1.10Å | |
| C20 | H23 | sing | 1.09Å | 1.10Å | |
| C20 | H24 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C27 | H31 | sing | 1.08Å | 1.08Å | |
| C26 | H30 | sing | 1.08Å | 1.08Å | |
| C25 | H29 | sing | 1.08Å | 1.08Å | |
| C24 | H28 | sing | 1.08Å | 1.08Å | |
| C23 | H27 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C19 | C18 | 113.4° | 109.5° |
| C19 | C20 | C21 | 114.3° | 109.5° |
| C19 | C20 | H23 | 108.3° | 109.5° |
| C19 | C20 | H24 | 108.3° | 109.5° |
| C20 | C19 | H22 | 108.5° | 109.5° |
| C20 | C19 | H21 | 108.5° | 109.5° |
| C19 | C18 | C17 | 112.5° | 109.5° |
| C18 | C19 | H22 | 108.5° | 109.5° |
| C18 | C19 | H21 | 108.5° | 109.5° |
| C19 | C18 | H20 | 108.7° | 109.5° |
| C19 | C18 | H19 | 108.7° | 109.5° |
| C20 | C21 | C16 | 113.0° | 109.5° |
| C20 | C21 | H26 | 108.6° | 109.5° |
| C20 | C21 | H25 | 108.6° | 109.5° |
| C21 | C20 | H23 | 108.3° | 109.5° |
| C21 | C20 | H24 | 108.3° | 109.5° |
| C18 | C17 | C16 | 111.6° | 109.5° |
| C18 | C17 | C22 | 111.6° | 109.5° |
| C17 | C18 | H20 | 108.7° | 109.5° |
| C17 | C18 | H19 | 108.7° | 109.4° |
| C18 | C17 | H18 | 107.4° | 109.4° |
| C21 | C16 | C17 | 108.3° | 109.5° |
| C21 | C16 | C15 | 110.6° | 109.5° |
| C21 | C16 | H17 | 108.4° | 109.4° |
| C16 | C21 | H26 | 108.6° | 109.4° |
| C16 | C21 | H25 | 108.6° | 109.5° |
| C16 | C17 | C22 | 110.7° | 109.5° |
| C17 | C16 | C15 | 112.2° | 109.5° |
| C17 | C16 | H17 | 108.6° | 109.5° |
| C16 | C17 | H18 | 107.6° | 109.5° |
| C17 | C22 | C23 | 119.3° | 120.0° |
| C17 | C22 | C27 | 120.0° | 120.0° |
| C22 | C17 | H18 | 107.6° | 109.4° |
| C16 | C15 | O3 | 116.6° | 120.0° |
| C16 | C15 | N3 | 123.3° | 120.0° |
| C15 | C16 | H17 | 108.7° | 109.5° |
| C23 | C22 | C27 | 120.7° | 120.0° |
| C22 | C23 | C24 | 119.7° | 120.0° |
| C22 | C23 | H27 | 120.1° | 120.0° |
| C22 | C27 | C26 | 120.0° | 120.0° |
| C22 | C27 | H31 | 120.0° | 120.0° |
| C23 | C24 | C25 | 119.2° | 120.0° |
| C23 | C24 | H28 | 120.4° | 120.0° |
| C24 | C23 | H27 | 120.1° | 120.0° |
| C27 | C26 | C25 | 119.0° | 120.0° |
| C26 | C27 | H31 | 120.0° | 120.0° |
| C27 | C26 | H30 | 120.5° | 120.0° |
| O3 | C15 | N3 | 120.2° | 120.0° |
| C15 | N3 | C13 | 121.3° | 120.6° |
| C15 | N3 | C12 | 123.0° | 120.7° |
| C24 | C25 | C26 | 121.4° | 120.0° |
| C24 | C25 | H29 | 119.3° | 120.0° |
| C25 | C24 | H28 | 120.4° | 120.1° |
| C25 | C26 | H30 | 120.5° | 120.0° |
| C26 | C25 | H29 | 119.3° | 120.0° |
| N3 | C13 | C14 | 115.4° | 108.8° |
| C13 | N3 | C12 | 115.6° | 118.7° |
| N3 | C13 | H12 | 107.9° | 109.6° |
| N3 | C13 | H13 | 108.0° | 109.6° |
| C13 | C14 | C10 | 114.1° | 109.3° |
| C14 | C13 | H12 | 108.0° | 109.5° |
| C14 | C13 | H13 | 108.0° | 109.6° |
| C13 | C14 | H15 | 108.3° | 109.5° |
| C13 | C14 | H14 | 108.3° | 109.5° |
| N3 | C12 | C11 | 114.8° | 108.8° |
| N3 | C12 | H11 | 108.1° | 109.6° |
| N3 | C12 | H10 | 108.1° | 109.5° |
| C14 | C10 | C11 | 109.8° | 109.4° |
| C14 | C10 | O2 | 108.8° | 109.7° |
| C14 | C10 | C9 | 111.9° | 109.3° |
| C10 | C14 | H15 | 108.3° | 109.6° |
| C10 | C14 | H14 | 108.3° | 109.3° |
| C12 | C11 | C10 | 115.6° | 109.3° |
| C11 | C12 | H11 | 108.2° | 109.6° |
| C11 | C12 | H10 | 108.1° | 109.6° |
| C12 | C11 | H9 | 107.9° | 109.4° |
| C12 | C11 | H8 | 107.9° | 109.5° |
| O1 | C8 | C5 | 121.7° | 121.3° |
| O1 | C8 | N2 | 122.7° | 121.3° |
| C1 | C4 | C5 | 120.2° | 119.5° |
| C4 | C1 | C2 | 119.9° | 120.6° |
| C1 | C4 | H4 | 119.9° | 120.3° |
| C4 | C1 | H1 | 120.1° | 119.7° |
| C4 | C5 | C8 | 121.7° | 122.0° |
| C4 | C5 | C6 | 120.4° | 120.0° |
| C5 | C4 | H4 | 119.9° | 120.2° |
| C1 | C2 | C3 | 119.7° | 120.8° |
| C1 | C2 | H2 | 120.1° | 119.6° |
| C2 | C1 | H1 | 120.0° | 119.7° |
| C11 | C10 | O2 | 105.2° | 109.5° |
| C11 | C10 | C9 | 111.2° | 109.4° |
| C10 | C11 | H9 | 107.9° | 109.5° |
| C10 | C11 | H8 | 107.9° | 109.5° |
| O2 | C10 | C9 | 109.7° | 109.5° |
| C10 | O2 | H16 | 109.5° | 114.0° |
| C10 | C9 | N2 | 109.5° | 109.5° |
| C10 | C9 | H7 | 109.5° | 109.5° |
| C10 | C9 | H6 | 109.5° | 109.5° |
| C5 | C8 | N2 | 115.6° | 117.4° |
| C8 | C5 | C6 | 117.9° | 118.0° |
| C8 | N2 | C9 | 121.1° | 119.7° |
| C8 | N2 | C7 | 122.1° | 120.6° |
| C5 | C6 | C3 | 118.7° | 119.4° |
| C5 | C6 | N1 | 122.2° | 119.0° |
| C9 | N2 | C7 | 116.8° | 119.7° |
| N2 | C9 | H7 | 109.4° | 109.4° |
| N2 | C9 | H6 | 109.5° | 109.4° |
| N2 | C7 | N1 | 125.0° | 123.4° |
| N2 | C7 | H5 | 117.5° | 118.3° |
| C2 | C3 | C6 | 121.0° | 119.6° |
| C2 | C3 | H3 | 119.5° | 120.2° |
| C3 | C2 | H2 | 120.1° | 119.6° |
| C3 | C6 | N1 | 119.0° | 121.6° |
| C6 | C3 | H3 | 119.5° | 120.2° |
| C6 | N1 | C7 | 117.1° | 121.6° |
| N1 | C7 | H5 | 117.5° | 118.3° |
| H11 | C12 | H10 | 109.4° | 109.7° |
| H9 | C11 | H8 | 109.5° | 109.6° |
| H12 | C13 | H13 | 109.5° | 109.7° |
| H15 | C14 | H14 | 109.5° | 109.6° |
| H7 | C9 | H6 | 109.5° | 109.5° |
| H26 | C21 | H25 | 109.5° | 109.5° |
| H23 | C20 | H24 | 109.5° | 109.5° |
| H22 | C19 | H21 | 109.5° | 109.4° |
| H20 | C18 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C19 | C18 | H22 | 120.6° | 120.0° |
| C20 | C19 | C18 | H21 | 120.6° | 120.0° |
| C19 | C20 | C21 | H23 | 120.7° | 120.0° |
| C19 | C20 | C21 | H24 | 120.7° | 120.0° |
| C20 | C19 | C18 | C17 | 46.7° | 60.0° |
| C19 | C20 | C21 | C16 | 49.1° | 60.0° |
| C19 | C20 | C21 | H26 | 169.7° | 60.0° |
| C19 | C20 | C21 | H25 | 71.4° | 180.0° |
| C19 | C20 | H23 | H24 | 117.8° | 120.0° |
| C20 | C19 | H22 | H21 | 118.2° | 119.9° |
| C20 | C19 | C18 | H20 | 167.2° | 180.0° |
| C20 | C19 | C18 | H19 | 73.8° | 60.0° |
| C18 | C19 | C20 | C21 | 43.6° | 60.0° |
| C19 | C18 | C17 | H20 | 120.5° | 120.0° |
| C19 | C18 | C17 | H19 | 120.5° | 120.0° |
| C19 | C18 | C17 | C16 | 56.3° | 60.0° |
| C19 | C18 | C17 | C22 | 179.1° | 180.0° |
| C18 | C19 | C20 | H23 | 77.2° | 180.0° |
| C18 | C19 | C20 | H24 | 164.3° | 60.0° |
| C18 | C19 | H22 | H21 | 118.2° | 120.0° |
| C19 | C18 | H20 | H19 | 118.6° | 120.0° |
| C19 | C18 | C17 | H18 | 61.4° | 60.0° |
| C20 | C21 | C16 | H26 | 120.5° | 120.0° |
| C20 | C21 | C16 | H25 | 120.5° | 120.0° |
| C20 | C21 | C16 | C17 | 56.5° | 60.0° |
| C20 | C21 | C16 | C15 | 179.8° | 180.0° |
| C20 | C21 | C16 | H17 | 61.2° | 60.0° |
| C20 | C21 | H26 | H25 | 118.4° | 120.0° |
| C21 | C20 | H23 | H24 | 117.8° | 120.0° |
| C21 | C20 | C19 | H22 | 77.0° | 60.1° |
| C21 | C20 | C19 | H21 | 164.2° | 180.0° |
| C18 | C17 | C16 | C21 | 59.9° | 60.0° |
| C18 | C17 | C16 | C22 | 125.0° | 120.0° |
| C18 | C17 | C16 | H18 | 117.6° | 120.0° |
| C18 | C17 | C22 | H18 | 117.6° | 120.0° |
| C18 | C17 | C16 | C15 | 177.7° | 180.0° |
| C18 | C17 | C22 | C23 | 64.8° | 120.0° |
| C18 | C17 | C22 | C27 | 116.0° | 60.3° |
| C18 | C17 | C16 | H17 | 57.6° | 60.0° |
| C17 | C18 | C19 | H22 | 73.9° | 60.1° |
| C17 | C18 | C19 | H21 | 167.3° | 180.0° |
| C17 | C18 | H20 | H19 | 118.6° | 120.0° |
| C21 | C16 | C17 | C15 | 122.4° | 120.0° |
| C21 | C16 | C17 | H17 | 117.5° | 120.0° |
| C21 | C16 | C17 | C22 | 175.1° | 180.0° |
| C21 | C16 | C15 | H17 | 118.8° | 120.0° |
| C21 | C16 | C15 | O3 | 48.4° | 97.4° |
| C21 | C16 | C15 | N3 | 131.9° | 82.7° |
| C16 | C21 | H26 | H25 | 118.4° | 120.0° |
| C16 | C21 | C20 | H23 | 71.6° | 180.0° |
| C16 | C21 | C20 | H24 | 169.8° | 60.0° |
| C21 | C16 | C17 | H18 | 57.7° | 60.0° |
| C16 | C17 | C22 | H18 | 117.4° | 120.0° |
| C17 | C16 | C15 | H17 | 120.1° | 120.0° |
| C16 | C17 | C22 | C23 | 60.2° | 120.0° |
| C16 | C17 | C22 | C27 | 119.0° | 59.8° |
| C17 | C16 | C15 | O3 | 72.7° | 22.7° |
| C17 | C16 | C15 | N3 | 107.0° | 157.3° |
| C17 | C16 | C21 | H26 | 177.0° | 60.0° |
| C17 | C16 | C21 | H25 | 64.1° | 180.0° |
| C16 | C17 | C18 | H20 | 176.8° | 180.0° |
| C16 | C17 | C18 | H19 | 64.1° | 60.0° |
| C22 | C17 | C16 | C15 | 52.7° | 60.0° |
| C17 | C22 | C23 | C27 | 179.2° | 179.8° |
| C17 | C22 | C23 | C24 | 179.4° | 179.8° |
| C17 | C22 | C27 | C26 | 179.7° | 180.0° |
| C22 | C17 | C16 | H17 | 67.4° | 60.0° |
| C22 | C17 | C18 | H20 | 58.7° | 60.0° |
| C22 | C17 | C18 | H19 | 60.4° | 60.1° |
| C17 | C22 | C27 | H31 | 0.3° | 0.1° |
| C17 | C22 | C23 | H27 | 0.6° | 0.0° |
| C16 | C15 | O3 | N3 | 179.7° | 180.0° |
| C16 | C15 | N3 | C13 | 18.4° | 5.2° |
| C16 | C15 | N3 | C12 | 165.6° | 175.1° |
| C15 | C16 | C21 | H26 | 59.7° | 60.0° |
| C15 | C16 | C21 | H25 | 59.3° | 60.0° |
| C15 | C16 | C17 | H18 | 64.7° | 60.0° |
| C22 | C23 | C24 | H27 | 180.0° | 179.8° |
| C23 | C22 | C27 | C26 | 0.5° | 0.2° |
| C22 | C23 | C24 | C25 | 0.2° | 0.5° |
| C23 | C22 | C17 | H18 | 177.6° | 0.0° |
| C23 | C22 | C27 | H31 | 179.4° | 179.7° |
| C22 | C23 | C24 | H28 | 179.8° | 179.7° |
| C27 | C22 | C23 | C24 | 0.2° | 0.5° |
| C22 | C27 | C26 | H31 | 180.0° | 179.9° |
| C22 | C27 | C26 | C25 | 0.5° | 0.0° |
| C27 | C22 | C17 | H18 | 1.6° | 179.8° |
| C22 | C27 | C26 | H30 | 179.5° | 180.0° |
| C27 | C22 | C23 | H27 | 179.8° | 179.8° |
| C23 | C24 | C25 | H28 | 180.0° | 179.8° |
| C23 | C24 | C25 | C26 | 0.2° | 0.2° |
| C23 | C24 | C25 | H29 | 179.8° | 179.8° |
| C27 | C26 | C25 | C24 | 0.1° | 0.0° |
| C27 | C26 | C25 | H30 | 180.0° | 179.9° |
| C27 | C26 | C25 | H29 | 179.9° | 180.0° |
| O3 | C15 | N3 | C13 | 161.9° | 174.8° |
| O3 | C15 | N3 | C12 | 14.2° | 5.0° |
| O3 | C15 | C16 | H17 | 167.2° | 142.7° |
| C15 | N3 | C13 | C12 | 176.3° | 179.7° |
| C15 | N3 | C13 | C14 | 139.5° | 126.4° |
| C15 | N3 | C12 | C11 | 140.3° | 126.4° |
| C15 | N3 | C12 | H11 | 98.9° | 113.8° |
| C15 | N3 | C12 | H10 | 19.5° | 6.6° |
| C15 | N3 | C13 | H12 | 18.6° | 6.7° |
| C15 | N3 | C13 | H13 | 99.6° | 113.8° |
| N3 | C15 | C16 | H17 | 13.1° | 37.3° |
| C24 | C25 | C26 | H29 | 180.0° | 180.0° |
| C24 | C25 | C26 | H30 | 179.8° | 180.0° |
| C25 | C24 | C23 | H27 | 179.8° | 179.8° |
| C25 | C26 | C27 | H31 | 179.5° | 179.9° |
| C26 | C25 | C24 | H28 | 179.8° | 180.0° |
| N3 | C13 | C14 | H12 | 120.9° | 119.8° |
| N3 | C13 | C14 | H13 | 120.9° | 119.8° |
| N3 | C13 | C14 | C10 | 47.1° | 54.8° |
| C13 | N3 | C12 | C11 | 43.4° | 53.4° |
| C13 | N3 | C12 | H11 | 77.3° | 66.5° |
| C13 | N3 | C12 | H10 | 164.2° | 173.1° |
| N3 | C13 | H12 | H13 | 117.3° | 120.4° |
| N3 | C13 | C14 | H15 | 73.6° | 65.3° |
| N3 | C13 | C14 | H14 | 167.7° | 174.6° |
| C14 | C13 | N3 | C12 | 44.2° | 53.4° |
| C13 | C14 | C10 | H15 | 120.7° | 120.0° |
| C13 | C14 | C10 | H14 | 120.7° | 119.9° |
| C13 | C14 | C10 | C11 | 47.1° | 61.7° |
| C13 | C14 | C10 | O2 | 67.5° | 58.4° |
| C13 | C14 | C10 | C9 | 171.1° | 178.5° |
| C14 | C13 | H12 | H13 | 117.3° | 120.3° |
| C13 | C14 | H15 | H14 | 117.9° | 120.1° |
| N3 | C12 | C11 | H11 | 120.8° | 119.8° |
| N3 | C12 | C11 | H10 | 120.8° | 119.7° |
| N3 | C12 | C11 | C10 | 46.2° | 54.7° |
| N3 | C12 | H11 | H10 | 117.6° | 120.3° |
| N3 | C12 | C11 | H9 | 167.0° | 174.6° |
| N3 | C12 | C11 | H8 | 74.7° | 65.3° |
| C12 | N3 | C13 | H12 | 165.1° | 173.1° |
| C12 | N3 | C13 | H13 | 76.7° | 66.5° |
| C14 | C10 | C11 | C12 | 47.4° | 61.6° |
| C14 | C10 | C11 | O2 | 116.9° | 120.2° |
| C14 | C10 | C11 | C9 | 124.4° | 119.7° |
| C14 | C10 | O2 | C9 | 122.7° | 120.0° |
| C14 | C10 | C9 | N2 | 65.8° | 60.2° |
| C14 | C10 | O2 | H16 | 180.0° | 60.0° |
| C14 | C10 | C11 | H9 | 168.3° | 178.5° |
| C14 | C10 | C11 | H8 | 73.5° | 58.3° |
| C10 | C14 | C13 | H12 | 167.9° | 174.6° |
| C10 | C14 | C13 | H13 | 73.8° | 65.0° |
| C10 | C14 | H15 | H14 | 117.9° | 120.0° |
| C14 | C10 | C9 | H7 | 174.3° | 179.8° |
| C14 | C10 | C9 | H6 | 54.3° | 59.8° |
| C12 | C11 | C10 | H9 | 120.9° | 119.9° |
| C12 | C11 | C10 | H8 | 120.9° | 119.9° |
| C12 | C11 | C10 | O2 | 69.5° | 58.6° |
| C12 | C11 | C10 | C9 | 171.8° | 178.6° |
| C11 | C12 | H11 | H10 | 117.6° | 120.4° |
| C12 | C11 | H9 | H8 | 117.2° | 120.1° |
| O1 | C8 | C5 | C4 | 0.2° | 0.0° |
| O1 | C8 | C5 | N2 | 179.7° | 180.0° |
| O1 | C8 | C5 | C6 | 179.7° | 180.0° |
| O1 | C8 | N2 | C9 | 0.1° | 0.0° |
| O1 | C8 | N2 | C7 | 179.9° | 179.9° |
| C1 | C4 | C5 | H4 | 180.0° | 179.9° |
| C4 | C1 | C2 | H1 | 180.0° | 179.9° |
| C1 | C4 | C5 | C8 | 179.7° | 180.0° |
| C1 | C4 | C5 | C6 | 0.4° | 0.0° |
| C4 | C1 | C2 | C3 | 0.1° | 0.1° |
| C4 | C1 | C2 | H2 | 180.0° | 180.0° |
| C5 | C4 | C1 | C2 | 0.5° | 0.0° |
| C4 | C5 | C8 | C6 | 179.9° | 180.0° |
| C4 | C5 | C8 | N2 | 179.8° | 180.0° |
| C4 | C5 | C6 | C3 | 0.1° | 0.0° |
| C4 | C5 | C6 | N1 | 179.9° | 180.0° |
| C5 | C4 | C1 | H1 | 179.5° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C6 | 0.5° | 0.1° |
| C1 | C2 | C3 | H3 | 179.5° | 180.0° |
| C2 | C1 | C4 | H4 | 179.5° | 180.0° |
| C11 | C10 | O2 | C9 | 119.7° | 120.0° |
| C11 | C10 | C9 | N2 | 171.0° | 180.0° |
| C11 | C10 | O2 | H16 | 62.4° | 180.0° |
| C10 | C11 | C12 | H11 | 74.6° | 65.2° |
| C10 | C11 | C12 | H10 | 166.9° | 174.4° |
| C10 | C11 | H9 | H8 | 117.3° | 120.1° |
| C11 | C10 | C14 | H15 | 73.6° | 58.3° |
| C11 | C10 | C14 | H14 | 167.8° | 178.4° |
| C11 | C10 | C9 | H7 | 51.1° | 60.0° |
| C11 | C10 | C9 | H6 | 69.0° | 60.0° |
| O2 | C10 | C9 | N2 | 55.1° | 60.0° |
| O2 | C10 | C11 | H9 | 51.4° | 61.3° |
| O2 | C10 | C11 | H8 | 169.6° | 178.5° |
| O2 | C10 | C14 | H15 | 171.8° | 178.4° |
| O2 | C10 | C14 | H14 | 53.1° | 61.5° |
| O2 | C10 | C9 | H7 | 64.9° | 60.0° |
| O2 | C10 | C9 | H6 | 175.1° | 180.0° |
| C10 | C9 | N2 | C8 | 98.2° | 90.0° |
| C10 | C9 | N2 | H7 | 120.0° | 120.0° |
| C10 | C9 | N2 | H6 | 120.0° | 120.0° |
| C10 | C9 | N2 | C7 | 81.6° | 89.9° |
| C9 | C10 | O2 | H16 | 57.3° | 60.0° |
| C9 | C10 | C11 | H9 | 67.3° | 58.7° |
| C9 | C10 | C11 | H8 | 50.9° | 61.4° |
| C9 | C10 | C14 | H15 | 50.4° | 61.5° |
| C9 | C10 | C14 | H14 | 68.3° | 58.6° |
| C10 | C9 | H7 | H6 | 120.0° | 120.1° |
| C5 | C8 | N2 | C9 | 179.7° | 180.0° |
| C5 | C8 | N2 | C7 | 0.4° | 0.1° |
| C8 | C5 | C6 | C3 | 179.8° | 180.0° |
| C8 | C5 | C6 | N1 | 0.2° | 0.0° |
| C8 | C5 | C4 | H4 | 0.3° | 0.0° |
| N2 | C8 | C5 | C6 | 0.0° | 0.0° |
| C8 | N2 | C9 | C7 | 179.8° | 179.9° |
| C8 | N2 | C7 | N1 | 0.6° | 0.1° |
| C8 | N2 | C7 | H5 | 179.4° | 180.0° |
| C8 | N2 | C9 | H7 | 141.8° | 30.1° |
| C8 | N2 | C9 | H6 | 21.8° | 150.0° |
| C5 | C6 | C3 | C2 | 0.6° | 0.0° |
| C5 | C6 | C3 | N1 | 180.0° | 180.0° |
| C5 | C6 | N1 | C7 | 0.1° | 0.0° |
| C5 | C6 | C3 | H3 | 179.5° | 179.9° |
| C6 | C5 | C4 | H4 | 179.5° | 179.9° |
| C9 | N2 | C7 | N1 | 179.5° | 180.0° |
| C9 | N2 | C7 | H5 | 0.5° | 0.1° |
| N2 | C9 | H7 | H6 | 120.0° | 119.9° |
| N2 | C7 | N1 | C6 | 0.4° | 0.1° |
| N2 | C7 | N1 | H5 | 180.0° | 179.9° |
| C7 | N2 | C9 | H7 | 38.4° | 150.0° |
| C7 | N2 | C9 | H6 | 158.4° | 30.1° |
| C2 | C3 | C6 | H3 | 180.0° | 179.9° |
| C2 | C3 | C6 | N1 | 179.4° | 180.0° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C3 | C6 | N1 | C7 | 179.9° | 180.0° |
| C6 | C3 | C2 | H2 | 179.5° | 180.0° |
| N1 | C6 | C3 | H3 | 0.5° | 0.1° |
| C6 | N1 | C7 | H5 | 179.7° | 180.0° |
| H3 | C3 | C2 | H2 | 0.5° | 0.1° |
| H2 | C2 | C1 | H1 | 0.0° | 0.1° |
| H4 | C4 | C1 | H1 | 0.5° | 0.1° |
| H11 | C12 | C11 | H9 | 46.2° | 54.8° |
| H11 | C12 | C11 | H8 | 164.5° | 174.9° |
| H10 | C12 | C11 | H9 | 72.2° | 65.7° |
| H10 | C12 | C11 | H8 | 46.1° | 54.5° |
| H12 | C13 | C14 | H15 | 47.2° | 54.5° |
| H12 | C13 | C14 | H14 | 71.4° | 65.6° |
| H13 | C13 | C14 | H15 | 165.5° | 174.9° |
| H13 | C13 | C14 | H14 | 46.8° | 54.8° |
| H17 | C16 | C21 | H26 | 59.3° | 180.0° |
| H17 | C16 | C21 | H25 | 178.3° | 60.0° |
| H17 | C16 | C17 | H18 | 175.1° | 180.0° |
| H26 | C21 | C20 | H23 | 48.9° | 60.0° |
| H26 | C21 | C20 | H24 | 69.6° | 180.0° |
| H25 | C21 | C20 | H23 | 167.9° | 60.0° |
| H25 | C21 | C20 | H24 | 49.3° | 60.0° |
| H23 | C20 | C19 | H22 | 162.3° | 60.0° |
| H23 | C20 | C19 | H21 | 43.4° | 60.0° |
| H24 | C20 | C19 | H22 | 43.7° | 179.9° |
| H24 | C20 | C19 | H21 | 75.1° | 60.0° |
| H22 | C19 | C18 | H20 | 46.6° | 60.0° |
| H22 | C19 | C18 | H19 | 165.7° | 180.0° |
| H21 | C19 | C18 | H20 | 72.2° | 60.0° |
| H21 | C19 | C18 | H19 | 46.8° | 60.0° |
| H20 | C18 | C17 | H18 | 59.1° | 60.0° |
| H19 | C18 | C17 | H18 | 178.2° | NaN° |
| H31 | C27 | C26 | H30 | 0.6° | 0.1° |
| H30 | C26 | C25 | H29 | 0.1° | 0.0° |
| H29 | C25 | C24 | H28 | 0.3° | 0.0° |
| H28 | C24 | C23 | H27 | 0.2° | 0.0° |
