A1JAE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C23 | sing | 1.43Å | 1.42Å | |
| C23 | C21 | sing | 1.53Å | 1.53Å | |
| C22 | C21 | sing | 1.53Å | 1.54Å | |
| C22 | O3 | sing | 1.43Å | 1.44Å | |
| C21 | N2 | sing | 1.47Å | 1.49Å | |
| C21 | C24 | sing | 1.53Å | 1.54Å | |
| N2 | C20 | sing | 1.47Å | 1.48Å | |
| C24 | O5 | sing | 1.43Å | 1.43Å | |
| C20 | C19 | sing | 1.51Å | 1.52Å | |
| C19 | C25 | doub | 1.39Å | 1.37Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C25 | N3 | sing | 1.31Å | 1.34Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| CL1 | C26 | sing | 1.74Å | 1.73Å | |
| C18 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| N3 | C16 | doub | 1.33Å | 1.34Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.48Å | 1.49Å | |
| C5 | C4 | sing | 1.48Å | 1.50Å | |
| C5 | C27 | doub | 1.39Å | 1.41Å | Aromatic |
| C9 | C27 | sing | 1.39Å | 1.41Å | Aromatic |
| C9 | C10 | sing | 1.48Å | 1.50Å | |
| C26 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C26 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| N1 | C15 | sing | 1.35Å | 1.33Å | |
| N1 | C14 | sing | 1.40Å | 1.40Å | |
| C15 | O2 | doub | 1.22Å | 1.21Å | |
| C28 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C28 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C27 | CL2 | sing | 1.74Å | 1.74Å | |
| C10 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C29 | C30 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C30 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C30 | C31 | sing | 1.51Å | 1.51Å | |
| C2 | O1 | sing | 1.36Å | 1.39Å | |
| C31 | N4 | sing | 1.47Å | 1.49Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| O1 | C1 | sing | 1.43Å | 1.44Å | |
| C33 | O6 | sing | 1.43Å | 1.44Å | |
| C33 | C32 | sing | 1.53Å | 1.54Å | |
| N4 | C32 | sing | 1.47Å | 1.50Å | |
| C32 | C34 | sing | 1.53Å | 1.54Å | |
| C32 | C35 | sing | 1.53Å | 1.54Å | |
| C34 | O7 | sing | 1.43Å | 1.46Å | |
| O8 | C35 | sing | 1.43Å | 1.43Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| N1 | H11 | sing | 0.97Å | 1.00Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| N2 | H16 | sing | 1.01Å | 1.00Å | |
| C22 | H18 | sing | 1.09Å | 1.10Å | |
| C22 | H19 | sing | 1.09Å | 1.10Å | |
| O3 | H20 | sing | 0.97Å | 0.95Å | |
| C23 | H21 | sing | 1.09Å | 1.10Å | |
| C23 | H22 | sing | 1.09Å | 1.10Å | |
| O4 | H23 | sing | 0.97Å | 0.95Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H25 | sing | 1.09Å | 1.10Å | |
| O5 | H26 | sing | 0.97Å | 0.95Å | |
| C25 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C31 | H30 | sing | 1.09Å | 1.10Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| N4 | H32 | sing | 1.01Å | 1.00Å | |
| C33 | H34 | sing | 1.09Å | 1.10Å | |
| C33 | H35 | sing | 1.09Å | 1.10Å | |
| O6 | H36 | sing | 0.97Å | 0.95Å | |
| C34 | H37 | sing | 1.09Å | 1.10Å | |
| C34 | H38 | sing | 1.09Å | 1.10Å | |
| O7 | H39 | sing | 0.97Å | 0.95Å | |
| C35 | H40 | sing | 1.09Å | 1.10Å | |
| C35 | H41 | sing | 1.09Å | 1.10Å | |
| O8 | H42 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C23 | C21 | 117.4° | 109.4° |
| O4 | C23 | H21 | 107.5° | 109.5° |
| O4 | C23 | H22 | 107.4° | 109.5° |
| C23 | O4 | H23 | 109.5° | 114.0° |
| C23 | C21 | C22 | 108.4° | 109.4° |
| C23 | C21 | N2 | 108.0° | 109.5° |
| C23 | C21 | C24 | 103.9° | 109.5° |
| C21 | C23 | H21 | 107.4° | 109.5° |
| C21 | C23 | H22 | 107.5° | 109.4° |
| C21 | C22 | O3 | 118.5° | 109.4° |
| C22 | C21 | N2 | 108.8° | 109.4° |
| C22 | C21 | C24 | 114.1° | 109.4° |
| C21 | C22 | H18 | 107.2° | 109.5° |
| C21 | C22 | H19 | 107.2° | 109.4° |
| O3 | C22 | H18 | 107.2° | 109.5° |
| O3 | C22 | H19 | 107.2° | 109.5° |
| C22 | O3 | H20 | 109.5° | 114.0° |
| N2 | C21 | C24 | 113.3° | 109.5° |
| C21 | N2 | C20 | 120.8° | 111.0° |
| C21 | N2 | H16 | 106.6° | 111.0° |
| C21 | C24 | O5 | 119.0° | 109.5° |
| C21 | C24 | H24 | 107.1° | 109.4° |
| C21 | C24 | H25 | 107.0° | 109.5° |
| N2 | C20 | C19 | 110.2° | 109.5° |
| N2 | C20 | H14 | 109.3° | 109.5° |
| N2 | C20 | H15 | 109.3° | 109.5° |
| C20 | N2 | H16 | 106.6° | 111.0° |
| O5 | C24 | H24 | 107.1° | 109.4° |
| O5 | C24 | H25 | 107.1° | 109.5° |
| C24 | O5 | H26 | 109.5° | 114.0° |
| C20 | C19 | C25 | 120.3° | 120.3° |
| C20 | C19 | C18 | 122.2° | 120.3° |
| C19 | C20 | H14 | 109.3° | 109.5° |
| C19 | C20 | H15 | 109.3° | 109.5° |
| C25 | C19 | C18 | 117.5° | 119.4° |
| C19 | C25 | N3 | 123.5° | 120.9° |
| C19 | C25 | H27 | 118.3° | 119.6° |
| C19 | C18 | C17 | 120.8° | 118.5° |
| C19 | C18 | H13 | 119.6° | 120.8° |
| C25 | N3 | C16 | 117.1° | 121.6° |
| N3 | C25 | H27 | 118.2° | 119.5° |
| C6 | C7 | C8 | 121.5° | 120.3° |
| C7 | C6 | C5 | 121.0° | 120.2° |
| C7 | C6 | H5 | 119.5° | 119.9° |
| C6 | C7 | H6 | 119.3° | 119.8° |
| C7 | C8 | C9 | 119.6° | 120.1° |
| C8 | C7 | H6 | 119.3° | 119.9° |
| C7 | C8 | H7 | 120.2° | 120.0° |
| CL1 | C26 | C10 | 120.7° | 120.1° |
| CL1 | C26 | C14 | 118.5° | 120.1° |
| C18 | C17 | C16 | 116.4° | 119.1° |
| C18 | C17 | H12 | 121.8° | 120.5° |
| C17 | C18 | H13 | 119.6° | 120.8° |
| C6 | C5 | C4 | 115.7° | 120.1° |
| C6 | C5 | C27 | 116.7° | 119.8° |
| C5 | C6 | H5 | 119.5° | 119.9° |
| C8 | C9 | C27 | 118.1° | 119.9° |
| C8 | C9 | C10 | 119.3° | 120.0° |
| C9 | C8 | H7 | 120.2° | 119.9° |
| N3 | C16 | C17 | 124.7° | 120.6° |
| N3 | C16 | C15 | 115.3° | 119.7° |
| C17 | C16 | C15 | 120.0° | 119.7° |
| C16 | C17 | H12 | 121.8° | 120.5° |
| C16 | C15 | N1 | 113.0° | 120.0° |
| C16 | C15 | O2 | 121.4° | 120.0° |
| C4 | C5 | C27 | 127.6° | 120.1° |
| C5 | C4 | C28 | 117.9° | 120.1° |
| C5 | C4 | C3 | 126.7° | 120.1° |
| C5 | C27 | C9 | 123.1° | 119.7° |
| C5 | C27 | CL2 | 118.8° | 120.2° |
| C27 | C9 | C10 | 122.5° | 120.1° |
| C9 | C27 | CL2 | 118.1° | 120.1° |
| C9 | C10 | C26 | 124.5° | 120.1° |
| C9 | C10 | C11 | 118.6° | 120.1° |
| C10 | C26 | C14 | 120.7° | 119.8° |
| C26 | C10 | C11 | 116.9° | 119.8° |
| C26 | C14 | N1 | 115.1° | 120.0° |
| C26 | C14 | C13 | 121.6° | 119.9° |
| C15 | N1 | C14 | 125.1° | 120.0° |
| N1 | C15 | O2 | 125.3° | 120.0° |
| C15 | N1 | H11 | 117.5° | 119.9° |
| N1 | C14 | C13 | 123.2° | 120.1° |
| C14 | N1 | H11 | 117.4° | 120.1° |
| C4 | C28 | C29 | 121.7° | 120.0° |
| C28 | C4 | C3 | 114.9° | 119.8° |
| C4 | C28 | H28 | 119.1° | 120.0° |
| C28 | C29 | C30 | 122.0° | 120.2° |
| C29 | C28 | H28 | 119.2° | 120.0° |
| C28 | C29 | H29 | 119.0° | 119.9° |
| C4 | C3 | C2 | 122.7° | 119.8° |
| C4 | C3 | H4 | 118.7° | 120.1° |
| C10 | C11 | C12 | 122.3° | 120.0° |
| C10 | C11 | H8 | 118.8° | 120.0° |
| C29 | C30 | C2 | 117.0° | 120.2° |
| C29 | C30 | C31 | 123.0° | 119.9° |
| C30 | C29 | H29 | 119.0° | 119.9° |
| C14 | C13 | C12 | 117.9° | 120.2° |
| C14 | C13 | H10 | 121.0° | 119.8° |
| C3 | C2 | C30 | 120.4° | 120.0° |
| C3 | C2 | O1 | 123.6° | 120.0° |
| C2 | C3 | H4 | 118.6° | 120.1° |
| C2 | C30 | C31 | 119.7° | 119.9° |
| C30 | C2 | O1 | 115.1° | 120.0° |
| C30 | C31 | N4 | 106.3° | 109.5° |
| C30 | C31 | H30 | 110.2° | 109.4° |
| C30 | C31 | H31 | 110.3° | 109.5° |
| C2 | O1 | C1 | 133.8° | 117.0° |
| C31 | N4 | C32 | 119.9° | 111.0° |
| N4 | C31 | H30 | 110.3° | 109.5° |
| N4 | C31 | H31 | 110.3° | 109.5° |
| C31 | N4 | H32 | 106.8° | 111.0° |
| C11 | C12 | C13 | 120.4° | 120.2° |
| C12 | C11 | H8 | 118.8° | 120.0° |
| C11 | C12 | H9 | 119.8° | 119.9° |
| C13 | C12 | H9 | 119.8° | 119.9° |
| C12 | C13 | H10 | 121.0° | 120.0° |
| O1 | C1 | H1 | 109.5° | 109.5° |
| O1 | C1 | H2 | 109.5° | 109.5° |
| O1 | C1 | H3 | 109.5° | 109.5° |
| O6 | C33 | C32 | 116.3° | 109.5° |
| O6 | C33 | H34 | 107.7° | 109.5° |
| O6 | C33 | H35 | 107.8° | 109.5° |
| C33 | O6 | H36 | 109.5° | 114.0° |
| C33 | C32 | N4 | 109.2° | 109.5° |
| C33 | C32 | C34 | 110.0° | 109.5° |
| C33 | C32 | C35 | 106.4° | 109.5° |
| C32 | C33 | H34 | 107.7° | 109.4° |
| C32 | C33 | H35 | 107.7° | 109.4° |
| N4 | C32 | C34 | 111.1° | 109.5° |
| N4 | C32 | C35 | 107.8° | 109.4° |
| C32 | N4 | H32 | 106.8° | 111.0° |
| C34 | C32 | C35 | 112.1° | 109.5° |
| C32 | C34 | O7 | 121.2° | 109.5° |
| C32 | C34 | H37 | 106.5° | 109.5° |
| C32 | C34 | H38 | 106.5° | 109.5° |
| C32 | C35 | O8 | 115.9° | 109.5° |
| C32 | C35 | H40 | 107.9° | 109.5° |
| C32 | C35 | H41 | 107.8° | 109.5° |
| O7 | C34 | H37 | 106.4° | 109.5° |
| O7 | C34 | H38 | 106.4° | 109.4° |
| C34 | O7 | H39 | 109.5° | 114.0° |
| O8 | C35 | H40 | 107.8° | 109.4° |
| O8 | C35 | H41 | 107.9° | 109.5° |
| C35 | O8 | H42 | 109.5° | 114.0° |
| H1 | C1 | H2 | 109.4° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H14 | C20 | H15 | 109.5° | 109.4° |
| H18 | C22 | H19 | 109.5° | 109.5° |
| H21 | C23 | H22 | 109.5° | 109.5° |
| H24 | C24 | H25 | 109.4° | 109.5° |
| H30 | C31 | H31 | 109.5° | 109.5° |
| H34 | C33 | H35 | 109.5° | 109.5° |
| H37 | C34 | H38 | 109.5° | 109.4° |
| H40 | C35 | H41 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C23 | C21 | H21 | 121.2° | 120.0° |
| O4 | C23 | C21 | H22 | 121.1° | 120.0° |
| O4 | C23 | C21 | C22 | 71.9° | 180.0° |
| O4 | C23 | C21 | N2 | 45.8° | 60.0° |
| O4 | C23 | C21 | C24 | 166.5° | 60.0° |
| O4 | C23 | H21 | H22 | 116.4° | 120.1° |
| C23 | C21 | C22 | N2 | 117.2° | 120.0° |
| C23 | C21 | C22 | C24 | 115.2° | 120.0° |
| C23 | C21 | C22 | O3 | 148.6° | 175.0° |
| C23 | C21 | N2 | C24 | 114.5° | 120.1° |
| C23 | C21 | N2 | C20 | 167.3° | 60.0° |
| C23 | C21 | C24 | O5 | 60.8° | 59.9° |
| C23 | C21 | N2 | H16 | 71.0° | 176.1° |
| C23 | C21 | C22 | H18 | 90.1° | 55.0° |
| C23 | C21 | C22 | H19 | 27.4° | 65.0° |
| C21 | C23 | H21 | H22 | 116.4° | 120.0° |
| C21 | C23 | O4 | H23 | 180.0° | 180.0° |
| C23 | C21 | C24 | H24 | 60.6° | 60.0° |
| C23 | C21 | C24 | H25 | 177.9° | 180.0° |
| C21 | C22 | O3 | H18 | 121.3° | 120.0° |
| C21 | C22 | O3 | H19 | 121.3° | 119.9° |
| C22 | C21 | N2 | C24 | 128.0° | 120.0° |
| C22 | C21 | N2 | C20 | 75.2° | 60.0° |
| C22 | C21 | C24 | O5 | 178.6° | 60.0° |
| C22 | C21 | N2 | H16 | 46.4° | 64.0° |
| C21 | C22 | H18 | H19 | 115.9° | 120.0° |
| C21 | C22 | O3 | H20 | 180.0° | 180.0° |
| C22 | C21 | C23 | H21 | 167.0° | 60.0° |
| C22 | C21 | C23 | H22 | 49.3° | 60.0° |
| C22 | C21 | C24 | H24 | 57.2° | 180.0° |
| C22 | C21 | C24 | H25 | 60.1° | 60.0° |
| O3 | C22 | C21 | N2 | 31.4° | 55.0° |
| O3 | C22 | C21 | C24 | 96.2° | 65.0° |
| O3 | C22 | H18 | H19 | 115.9° | 120.0° |
| C21 | N2 | C20 | H16 | 121.6° | 123.9° |
| N2 | C21 | C24 | O5 | 56.2° | 180.0° |
| C21 | N2 | C20 | C19 | 118.5° | 180.0° |
| C21 | N2 | C20 | H14 | 1.6° | 60.0° |
| C21 | N2 | C20 | H15 | 121.4° | 60.0° |
| N2 | C21 | C22 | H18 | 152.7° | 65.0° |
| N2 | C21 | C22 | H19 | 89.8° | 175.0° |
| N2 | C21 | C23 | H21 | 75.3° | 180.0° |
| N2 | C21 | C23 | H22 | 166.9° | 60.0° |
| N2 | C21 | C24 | H24 | 177.6° | 60.0° |
| N2 | C21 | C24 | H25 | 65.1° | 60.0° |
| C24 | C21 | N2 | C20 | 52.8° | 180.0° |
| C21 | C24 | O5 | H24 | 121.4° | 119.9° |
| C21 | C24 | O5 | H25 | 121.3° | 120.1° |
| C24 | C21 | N2 | H16 | 174.4° | 56.0° |
| C24 | C21 | C22 | H18 | 25.1° | 175.0° |
| C24 | C21 | C22 | H19 | 142.5° | 55.0° |
| C24 | C21 | C23 | H21 | 45.3° | 59.9° |
| C24 | C21 | C23 | H22 | 72.4° | 179.9° |
| C21 | C24 | H24 | H25 | 115.7° | 120.0° |
| C21 | C24 | O5 | H26 | 180.0° | 180.0° |
| N2 | C20 | C19 | H14 | 120.1° | 120.0° |
| N2 | C20 | C19 | H15 | 120.1° | 120.0° |
| N2 | C20 | C19 | C25 | 112.1° | 90.0° |
| N2 | C20 | C19 | C18 | 68.1° | 89.7° |
| N2 | C20 | H14 | H15 | 119.7° | 120.0° |
| O5 | C24 | H24 | H25 | 115.7° | 120.0° |
| C20 | C19 | C25 | C18 | 179.8° | 179.8° |
| C20 | C19 | C25 | N3 | 179.6° | 180.0° |
| C20 | C19 | C18 | C17 | 179.8° | 179.7° |
| C20 | C19 | C18 | H13 | 0.2° | 0.2° |
| C19 | C20 | H14 | H15 | 119.7° | 120.0° |
| C19 | C20 | N2 | H16 | 119.9° | 56.1° |
| C20 | C19 | C25 | H27 | 0.4° | 0.2° |
| C19 | C25 | N3 | H27 | 180.0° | 179.8° |
| C25 | C19 | C18 | C17 | 0.4° | 0.0° |
| C19 | C25 | N3 | C16 | 0.4° | 0.6° |
| C25 | C19 | C18 | H13 | 179.6° | 180.0° |
| C25 | C19 | C20 | H14 | 127.7° | 150.0° |
| C25 | C19 | C20 | H15 | 7.9° | 30.0° |
| C18 | C19 | C25 | N3 | 0.2° | 0.2° |
| C19 | C18 | C17 | H13 | 180.0° | 179.9° |
| C19 | C18 | C17 | C16 | 1.6° | 0.0° |
| C19 | C18 | C17 | H12 | 178.4° | 180.0° |
| C18 | C19 | C20 | H14 | 52.0° | 30.2° |
| C18 | C19 | C20 | H15 | 171.8° | 150.2° |
| C18 | C19 | C25 | H27 | 179.8° | 180.0° |
| C25 | N3 | C16 | C17 | 1.8° | 0.6° |
| C25 | N3 | C16 | C15 | 178.3° | 179.7° |
| C6 | C7 | C8 | H6 | 180.0° | 180.0° |
| C7 | C6 | C5 | H5 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 1.2° | 0.0° |
| C7 | C6 | C5 | C4 | 177.3° | 180.0° |
| C7 | C6 | C5 | C27 | 2.5° | 0.4° |
| C6 | C7 | C8 | H7 | 178.8° | 180.0° |
| C8 | C7 | C6 | C5 | 2.6° | 0.1° |
| C7 | C8 | C9 | H7 | 180.0° | 180.0° |
| C7 | C8 | C9 | C27 | 0.2° | 0.2° |
| C7 | C8 | C9 | C10 | 175.9° | 180.0° |
| C8 | C7 | C6 | H5 | 177.4° | 180.0° |
| CL1 | C26 | C10 | C9 | 3.6° | 0.1° |
| CL1 | C26 | C10 | C14 | 178.2° | 179.7° |
| CL1 | C26 | C14 | N1 | 1.2° | 0.0° |
| CL1 | C26 | C10 | C11 | 179.6° | 179.7° |
| CL1 | C26 | C14 | C13 | 178.0° | 179.7° |
| C18 | C17 | C16 | N3 | 2.3° | 0.3° |
| C18 | C17 | C16 | H12 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 178.7° | 180.0° |
| C6 | C5 | C4 | C27 | 179.8° | 179.7° |
| C6 | C5 | C27 | C9 | 1.1° | 0.6° |
| C6 | C5 | C4 | C28 | 32.1° | 130.3° |
| C6 | C5 | C4 | C3 | 140.3° | 49.6° |
| C6 | C5 | C27 | CL2 | 177.6° | 179.7° |
| C5 | C6 | C7 | H6 | 177.4° | 179.9° |
| C8 | C9 | C27 | C5 | 0.2° | 0.5° |
| C8 | C9 | C27 | C10 | 175.5° | 179.8° |
| C8 | C9 | C10 | C26 | 66.7° | 115.3° |
| C8 | C9 | C27 | CL2 | 178.9° | 179.8° |
| C8 | C9 | C10 | C11 | 110.0° | 65.0° |
| C9 | C8 | C7 | H6 | 178.8° | 180.0° |
| N3 | C16 | C17 | C15 | 176.4° | 179.7° |
| N3 | C16 | C15 | N1 | 0.9° | 0.3° |
| N3 | C16 | C15 | O2 | 173.4° | 179.7° |
| N3 | C16 | C17 | H12 | 177.7° | 179.7° |
| C16 | N3 | C25 | H27 | 179.6° | 179.7° |
| C17 | C16 | C15 | N1 | 177.6° | 180.0° |
| C17 | C16 | C15 | O2 | 3.3° | 0.1° |
| C16 | C17 | C18 | H13 | 178.4° | 179.9° |
| C16 | C15 | N1 | O2 | 174.1° | 179.9° |
| C16 | C15 | N1 | C14 | 176.9° | 174.5° |
| C16 | C15 | N1 | H11 | 3.1° | 5.5° |
| C15 | C16 | C17 | H12 | 1.3° | 0.0° |
| C4 | C5 | C27 | C9 | 178.7° | 179.8° |
| C5 | C4 | C28 | C3 | 173.3° | 179.9° |
| C5 | C4 | C28 | C29 | 178.8° | 180.0° |
| C4 | C5 | C27 | CL2 | 2.6° | 0.1° |
| C5 | C4 | C3 | C2 | 178.6° | 180.0° |
| C5 | C4 | C3 | H4 | 1.4° | 0.1° |
| C4 | C5 | C6 | H5 | 2.7° | 0.1° |
| C5 | C4 | C28 | H28 | 1.1° | 0.0° |
| C5 | C27 | C9 | CL2 | 178.7° | 179.7° |
| C5 | C27 | C9 | C10 | 175.7° | 179.7° |
| C27 | C5 | C4 | C28 | 147.7° | 50.0° |
| C27 | C5 | C4 | C3 | 39.9° | 130.0° |
| C27 | C5 | C6 | H5 | 177.5° | 179.8° |
| C27 | C9 | C10 | C26 | 117.8° | 64.9° |
| C27 | C9 | C10 | C11 | 65.4° | 114.7° |
| C27 | C9 | C8 | H7 | 179.8° | 179.8° |
| C9 | C10 | C26 | C11 | 176.8° | 179.7° |
| C9 | C10 | C26 | C14 | 178.1° | 179.8° |
| C10 | C9 | C27 | CL2 | 5.6° | 0.0° |
| C9 | C10 | C11 | C12 | 177.5° | 179.9° |
| C10 | C9 | C8 | H7 | 4.1° | 0.0° |
| C9 | C10 | C11 | H8 | 2.6° | 0.0° |
| C10 | C26 | C14 | N1 | 177.0° | 179.7° |
| C10 | C26 | C14 | C13 | 0.2° | 0.6° |
| C26 | C10 | C11 | C12 | 0.5° | 0.3° |
| C26 | C10 | C11 | H8 | 179.6° | 179.7° |
| C26 | C14 | N1 | C15 | 146.7° | 154.9° |
| C26 | C14 | N1 | C13 | 176.7° | 179.8° |
| C14 | C26 | C10 | C11 | 1.3° | 0.6° |
| C26 | C14 | C13 | C12 | 2.7° | 0.3° |
| C26 | C14 | C13 | H10 | 177.3° | 179.7° |
| C26 | C14 | N1 | H11 | 33.3° | 25.1° |
| C15 | N1 | C14 | H11 | 180.0° | 180.0° |
| C15 | N1 | C14 | C13 | 36.6° | 24.9° |
| C14 | N1 | C15 | O2 | 9.0° | 5.5° |
| N1 | C14 | C13 | C12 | 179.2° | 180.0° |
| N1 | C14 | C13 | H10 | 0.8° | 0.1° |
| O2 | C15 | N1 | H11 | 171.0° | 174.5° |
| C4 | C28 | C29 | H28 | 180.0° | 180.0° |
| C4 | C28 | C29 | C30 | 8.6° | 0.2° |
| C28 | C4 | C3 | C2 | 8.8° | 0.1° |
| C28 | C4 | C3 | H4 | 171.2° | 180.0° |
| C4 | C28 | C29 | H29 | 171.4° | 180.0° |
| C29 | C28 | C4 | C3 | 7.9° | 0.1° |
| C28 | C29 | C30 | H29 | 180.0° | 179.8° |
| C28 | C29 | C30 | C2 | 9.1° | 0.5° |
| C28 | C29 | C30 | C31 | 176.4° | 180.0° |
| C4 | C3 | C2 | H4 | 180.0° | 179.9° |
| C4 | C3 | C2 | C30 | 10.2° | 0.2° |
| C4 | C3 | C2 | O1 | 178.4° | 179.9° |
| C3 | C4 | C28 | H28 | 172.1° | 179.9° |
| C10 | C11 | C12 | H8 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 2.0° | 0.0° |
| C10 | C11 | C12 | H9 | 178.0° | 180.0° |
| C29 | C30 | C2 | C3 | 9.7° | 0.5° |
| C29 | C30 | C2 | C31 | 174.6° | 179.5° |
| C29 | C30 | C2 | O1 | 178.9° | 179.8° |
| C29 | C30 | C31 | N4 | 73.5° | 100.0° |
| C30 | C29 | C28 | H28 | 171.4° | 179.8° |
| C29 | C30 | C31 | H30 | 167.0° | 20.0° |
| C29 | C30 | C31 | H31 | 46.0° | 140.0° |
| C14 | C13 | C12 | C11 | 3.5° | 0.0° |
| C14 | C13 | C12 | H10 | 180.0° | 180.0° |
| C14 | C13 | C12 | H9 | 176.5° | 180.0° |
| C13 | C14 | N1 | H11 | 143.4° | 155.1° |
| C3 | C2 | C30 | O1 | 169.2° | 179.7° |
| C3 | C2 | C30 | C31 | 175.6° | 180.0° |
| C3 | C2 | O1 | C1 | 113.8° | 0.0° |
| C2 | C30 | C31 | N4 | 100.8° | 79.5° |
| C30 | C2 | O1 | C1 | 77.4° | 179.7° |
| C30 | C2 | C3 | H4 | 169.8° | 179.7° |
| C2 | C30 | C29 | H29 | 170.9° | 179.7° |
| C2 | C30 | C31 | H30 | 18.7° | 160.5° |
| C2 | C30 | C31 | H31 | 139.7° | 40.5° |
| C31 | C30 | C2 | O1 | 6.4° | 0.3° |
| C30 | C31 | N4 | H30 | 119.5° | 120.0° |
| C30 | C31 | N4 | H31 | 119.5° | 120.0° |
| C30 | C31 | N4 | C32 | 169.4° | 180.0° |
| C31 | C30 | C29 | H29 | 3.5° | 0.2° |
| C30 | C31 | H30 | H31 | 121.5° | 120.0° |
| C30 | C31 | N4 | H32 | 69.1° | 56.0° |
| C2 | O1 | C1 | H1 | 180.0° | 60.0° |
| C2 | O1 | C1 | H2 | 60.0° | 180.0° |
| C2 | O1 | C1 | H3 | 60.0° | 60.0° |
| O1 | C2 | C3 | H4 | 1.6° | 0.0° |
| C31 | N4 | C32 | C33 | 59.5° | 60.0° |
| C31 | N4 | C32 | H32 | 121.5° | 124.0° |
| C31 | N4 | C32 | C34 | 62.1° | 60.0° |
| C31 | N4 | C32 | C35 | 174.7° | 180.0° |
| N4 | C31 | H30 | H31 | 121.5° | 120.0° |
| C11 | C12 | C13 | H9 | 180.0° | 180.0° |
| C11 | C12 | C13 | H10 | 176.4° | 180.0° |
| C13 | C12 | C11 | H8 | 177.9° | 180.0° |
| O1 | C1 | H1 | H2 | 120.0° | 120.0° |
| O1 | C1 | H1 | H3 | 120.0° | 120.0° |
| O1 | C1 | H2 | H3 | 120.0° | 120.0° |
| O6 | C33 | C32 | H34 | 121.0° | 120.0° |
| O6 | C33 | C32 | H35 | 121.0° | 119.9° |
| O6 | C33 | C32 | N4 | 175.8° | 55.0° |
| O6 | C33 | C32 | C34 | 53.6° | 175.0° |
| O6 | C33 | C32 | C35 | 68.1° | 64.9° |
| O6 | C33 | H34 | H35 | 116.9° | 120.1° |
| C33 | C32 | N4 | C34 | 121.5° | 120.0° |
| C33 | C32 | N4 | C35 | 115.3° | 120.0° |
| C33 | C32 | C34 | C35 | 118.2° | 120.0° |
| C33 | C32 | C34 | O7 | 160.6° | 180.0° |
| C33 | C32 | C35 | O8 | 101.5° | 60.0° |
| C33 | C32 | N4 | H32 | 62.0° | 176.0° |
| C32 | C33 | H34 | H35 | 116.9° | 120.0° |
| C32 | C33 | O6 | H36 | 180.0° | 180.0° |
| C33 | C32 | C34 | H37 | 77.8° | 60.0° |
| C33 | C32 | C34 | H38 | 39.0° | 60.0° |
| C33 | C32 | C35 | H40 | 137.6° | 180.0° |
| C33 | C32 | C35 | H41 | 19.5° | 60.0° |
| N4 | C32 | C34 | C35 | 120.7° | 120.0° |
| N4 | C32 | C34 | O7 | 78.3° | 60.0° |
| N4 | C32 | C35 | O8 | 15.6° | 180.0° |
| C32 | N4 | C31 | H30 | 49.9° | 60.0° |
| C32 | N4 | C31 | H31 | 71.1° | 60.0° |
| N4 | C32 | C33 | H34 | 63.3° | 65.0° |
| N4 | C32 | C33 | H35 | 54.8° | 175.0° |
| N4 | C32 | C34 | H37 | 43.3° | 180.0° |
| N4 | C32 | C34 | H38 | 160.1° | 60.0° |
| N4 | C32 | C35 | H40 | 105.3° | 60.0° |
| N4 | C32 | C35 | H41 | 136.6° | 60.0° |
| C32 | C34 | O7 | H37 | 121.6° | 120.0° |
| C32 | C34 | O7 | H38 | 121.6° | 120.0° |
| C34 | C32 | C35 | O8 | 138.2° | 60.0° |
| C34 | C32 | N4 | H32 | 176.4° | 63.9° |
| C34 | C32 | C33 | H34 | 174.6° | 55.0° |
| C34 | C32 | C33 | H35 | 67.4° | 65.0° |
| C32 | C34 | H37 | H38 | 114.8° | 120.0° |
| C32 | C34 | O7 | H39 | 180.0° | 180.0° |
| C34 | C32 | C35 | H40 | 17.3° | 60.0° |
| C34 | C32 | C35 | H41 | 100.8° | 180.0° |
| C35 | C32 | C34 | O7 | 42.4° | 60.0° |
| C32 | C35 | O8 | H40 | 120.9° | 120.0° |
| C32 | C35 | O8 | H41 | 120.9° | 120.0° |
| C35 | C32 | N4 | H32 | 53.2° | 56.0° |
| C35 | C32 | C33 | H34 | 52.9° | 175.0° |
| C35 | C32 | C33 | H35 | 170.9° | 55.0° |
| C35 | C32 | C34 | H37 | 164.0° | 60.0° |
| C35 | C32 | C34 | H38 | 79.2° | 180.0° |
| C32 | C35 | H40 | H41 | 117.1° | 120.0° |
| C32 | C35 | O8 | H42 | 180.0° | 180.0° |
| O7 | C34 | H37 | H38 | 114.7° | 120.0° |
| O8 | C35 | H40 | H41 | 117.1° | 120.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H5 | C6 | C7 | H6 | 2.6° | 0.1° |
| H6 | C7 | C8 | H7 | 1.2° | 0.0° |
| H8 | C11 | C12 | H9 | 2.0° | 0.0° |
| H9 | C12 | C13 | H10 | 3.5° | 0.0° |
| H12 | C17 | C18 | H13 | 1.6° | 0.0° |
| H14 | C20 | N2 | H16 | 120.0° | 63.9° |
| H15 | C20 | N2 | H16 | 0.2° | 176.1° |
| H18 | C22 | O3 | H20 | 58.7° | 60.0° |
| H19 | C22 | O3 | H20 | 58.7° | 60.1° |
| H21 | C23 | O4 | H23 | 58.8° | 60.0° |
| H22 | C23 | O4 | H23 | 58.9° | 60.0° |
| H24 | C24 | O5 | H26 | 58.6° | 60.1° |
| H25 | C24 | O5 | H26 | 58.7° | 59.9° |
| H28 | C28 | C29 | H29 | 8.5° | 0.0° |
| H30 | C31 | N4 | H32 | 171.4° | 176.0° |
| H31 | C31 | N4 | H32 | 50.4° | 64.0° |
| H34 | C33 | O6 | H36 | 59.0° | 60.0° |
| H35 | C33 | O6 | H36 | 59.0° | 60.1° |
| H37 | C34 | O7 | H39 | 58.4° | 60.0° |
| H38 | C34 | O7 | H39 | 58.4° | 59.9° |
| H40 | C35 | O8 | H42 | 59.0° | 60.0° |
| H41 | C35 | O8 | H42 | 59.1° | 60.0° |
