TKZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N5 | C25 | trip | 1.14Å | 1.15Å | |
| C25 | C24 | sing | 1.43Å | 1.43Å | |
| O5 | C6 | doub | 1.21Å | 1.25Å | |
| C21 | C20 | sing | 1.36Å | 1.40Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | doub | 1.37Å | 1.37Å | Aromatic |
| O10 | C26 | doub | 1.22Å | 1.26Å | |
| O4 | C9 | doub | 1.21Å | 1.26Å | |
| C24 | C26 | sing | 1.47Å | 1.41Å | |
| C24 | C23 | doub | 1.39Å | 1.36Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C6 | O9 | sing | 1.34Å | 1.26Å | |
| C6 | C5 | sing | 1.51Å | 1.54Å | |
| C9 | O3 | sing | 1.34Å | 1.25Å | |
| C9 | C8 | sing | 1.51Å | 1.52Å | |
| C26 | N4 | sing | 1.35Å | 1.33Å | |
| C10 | C14 | sing | 1.53Å | 1.52Å | |
| C15 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| C22 | C23 | sing | 1.40Å | 1.42Å | |
| C22 | S1 | sing | 1.76Å | 1.73Å | Aromatic |
| C19 | C16 | sing | 1.48Å | 1.47Å | |
| C19 | S1 | sing | 1.76Å | 1.72Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.42Å | Aromatic |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| C7 | C5 | sing | 1.53Å | 1.53Å | |
| C16 | C17 | doub | 1.40Å | 1.42Å | Aromatic |
| C5 | N2 | sing | 1.46Å | 1.46Å | |
| N4 | C27 | sing | 1.46Å | 1.46Å | |
| C14 | N3 | sing | 1.46Å | 1.47Å | |
| C27 | C28 | sing | 1.53Å | 1.52Å | |
| C13 | N3 | sing | 1.39Å | 1.38Å | |
| C13 | C18 | doub | 1.40Å | 1.41Å | Aromatic |
| O6 | C2 | doub | 1.22Å | 1.25Å | |
| C17 | C18 | sing | 1.37Å | 1.38Å | Aromatic |
| N2 | C2 | sing | 1.35Å | 1.35Å | |
| N3 | C31 | sing | 1.47Å | 1.48Å | |
| C2 | N1 | sing | 1.35Å | 1.35Å | |
| C30 | C29 | sing | 1.53Å | 1.52Å | |
| C30 | C3 | sing | 1.53Å | 1.54Å | |
| C29 | C28 | sing | 1.53Å | 1.51Å | |
| N1 | C3 | sing | 1.47Å | 1.45Å | |
| C31 | C32 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.51Å | 1.54Å | |
| C32 | C33 | sing | 1.51Å | 1.51Å | |
| C4 | O7 | doub | 1.21Å | 1.24Å | |
| C4 | O8 | sing | 1.34Å | 1.25Å | |
| O2 | C33 | doub | 1.21Å | 1.21Å | |
| C33 | O1 | sing | 1.34Å | 1.33Å | |
| O1 | C1 | sing | 1.45Å | 1.45Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | H4 | sing | 0.97Å | 0.95Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| O8 | H7 | sing | 0.97Å | 0.95Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| O9 | H10 | sing | 0.97Å | 0.95Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | H21 | sing | 1.08Å | 1.08Å | |
| C17 | H22 | sing | 1.08Å | 1.08Å | |
| C18 | H23 | sing | 1.08Å | 1.08Å | |
| C20 | H24 | sing | 1.08Å | 1.08Å | |
| C21 | H25 | sing | 1.08Å | 1.08Å | |
| C23 | H26 | sing | 1.08Å | 1.08Å | |
| N4 | H29 | sing | 0.97Å | 1.00Å | |
| C27 | H30 | sing | 1.09Å | 1.10Å | |
| C27 | H31 | sing | 1.09Å | 1.10Å | |
| C28 | H32 | sing | 1.09Å | 1.10Å | |
| C28 | H33 | sing | 1.09Å | 1.10Å | |
| C29 | H34 | sing | 1.09Å | 1.10Å | |
| C29 | H35 | sing | 1.09Å | 1.10Å | |
| C30 | H36 | sing | 1.09Å | 1.10Å | |
| C30 | H37 | sing | 1.09Å | 1.10Å | |
| C31 | H38 | sing | 1.09Å | 1.10Å | |
| C31 | H39 | sing | 1.09Å | 1.10Å | |
| C32 | H40 | sing | 1.09Å | 1.10Å | |
| C32 | H41 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N5 | C25 | C24 | 179.0° | 179.9° |
| C25 | C24 | C26 | 116.9° | 120.0° |
| C25 | C24 | C23 | 121.5° | 120.0° |
| O5 | C6 | O9 | 125.6° | 120.0° |
| O5 | C6 | C5 | 116.4° | 120.0° |
| C20 | C21 | C22 | 112.5° | 114.6° |
| C21 | C20 | C19 | 113.6° | 114.8° |
| C21 | C20 | H24 | 123.2° | 122.5° |
| C20 | C21 | H25 | 123.8° | 122.7° |
| C21 | C22 | C23 | 127.3° | 125.2° |
| C21 | C22 | S1 | 110.3° | 109.6° |
| C22 | C21 | H25 | 123.8° | 122.7° |
| C20 | C19 | C16 | 127.9° | 125.1° |
| C20 | C19 | S1 | 110.6° | 109.8° |
| C19 | C20 | H24 | 123.2° | 122.6° |
| O10 | C26 | C24 | 118.0° | 120.0° |
| O10 | C26 | N4 | 122.1° | 120.0° |
| O4 | C9 | O3 | 123.1° | 120.0° |
| O4 | C9 | C8 | 118.9° | 120.0° |
| C26 | C24 | C23 | 121.5° | 120.0° |
| C24 | C26 | N4 | 119.9° | 120.1° |
| C24 | C23 | C22 | 127.2° | 120.0° |
| C24 | C23 | H26 | 116.4° | 120.0° |
| C10 | C11 | C12 | 113.9° | 109.6° |
| C11 | C10 | C14 | 118.5° | 107.9° |
| C11 | C10 | H15 | 107.2° | 109.7° |
| C11 | C10 | H16 | 107.2° | 109.8° |
| C10 | C11 | H17 | 108.4° | 109.5° |
| C10 | C11 | H18 | 108.4° | 109.5° |
| C11 | C12 | C15 | 121.3° | 118.0° |
| C11 | C12 | C13 | 119.6° | 122.0° |
| C12 | C11 | H17 | 108.4° | 109.4° |
| C12 | C11 | H18 | 108.3° | 109.4° |
| O9 | C6 | C5 | 118.0° | 120.0° |
| C6 | O9 | H10 | 109.5° | 117.0° |
| C6 | C5 | C7 | 111.0° | 109.5° |
| C6 | C5 | N2 | 110.6° | 109.5° |
| C6 | C5 | H9 | 107.8° | 109.5° |
| O3 | C9 | C8 | 118.0° | 120.0° |
| C9 | O3 | H4 | 109.5° | 117.0° |
| C9 | C8 | C7 | 116.7° | 109.5° |
| C9 | C8 | H13 | 107.6° | 109.5° |
| C9 | C8 | H14 | 107.6° | 109.4° |
| C26 | N4 | C27 | 121.8° | 120.0° |
| C26 | N4 | H29 | 119.1° | 119.9° |
| C10 | C14 | N3 | 111.2° | 108.7° |
| C14 | C10 | H15 | 107.2° | 109.8° |
| C14 | C10 | H16 | 107.2° | 109.8° |
| C10 | C14 | H19 | 109.0° | 109.7° |
| C10 | C14 | H20 | 109.0° | 109.7° |
| C12 | C15 | C16 | 121.5° | 120.4° |
| C15 | C12 | C13 | 119.1° | 120.0° |
| C12 | C15 | H21 | 119.3° | 119.8° |
| C15 | C16 | C19 | 119.6° | 120.2° |
| C15 | C16 | C17 | 118.7° | 119.6° |
| C16 | C15 | H21 | 119.2° | 119.8° |
| C23 | C22 | S1 | 122.4° | 125.2° |
| C22 | C23 | H26 | 116.4° | 120.0° |
| C22 | S1 | C19 | 92.1° | 91.2° |
| C16 | C19 | S1 | 121.5° | 125.1° |
| C19 | C16 | C17 | 121.7° | 120.2° |
| C12 | C13 | N3 | 117.7° | 122.9° |
| C12 | C13 | C18 | 119.8° | 119.6° |
| C8 | C7 | C5 | 112.6° | 109.5° |
| C8 | C7 | H11 | 108.7° | 109.5° |
| C8 | C7 | H12 | 108.7° | 109.5° |
| C7 | C8 | H13 | 107.6° | 109.5° |
| C7 | C8 | H14 | 107.6° | 109.5° |
| C7 | C5 | N2 | 110.5° | 109.5° |
| C7 | C5 | H9 | 107.9° | 109.4° |
| C5 | C7 | H11 | 108.7° | 109.4° |
| C5 | C7 | H12 | 108.7° | 109.5° |
| C16 | C17 | C18 | 120.8° | 119.8° |
| C16 | C17 | H22 | 119.6° | 120.2° |
| C5 | N2 | C2 | 119.1° | 120.0° |
| C5 | N2 | H8 | 120.4° | 120.0° |
| N2 | C5 | H9 | 108.9° | 109.5° |
| N4 | C27 | C28 | 113.1° | 109.4° |
| C27 | N4 | H29 | 119.1° | 120.0° |
| N4 | C27 | H30 | 108.5° | 109.5° |
| N4 | C27 | H31 | 108.5° | 109.5° |
| C14 | N3 | C13 | 119.5° | 113.1° |
| C14 | N3 | C31 | 118.6° | 111.0° |
| N3 | C14 | H19 | 109.1° | 109.5° |
| N3 | C14 | H20 | 109.1° | 109.6° |
| C27 | C28 | C29 | 112.0° | 109.5° |
| C28 | C27 | H30 | 108.6° | 109.5° |
| C28 | C27 | H31 | 108.6° | 109.5° |
| C27 | C28 | H32 | 108.8° | 109.5° |
| C27 | C28 | H33 | 108.8° | 109.5° |
| N3 | C13 | C18 | 122.5° | 117.5° |
| C13 | N3 | C31 | 121.7° | 111.0° |
| C13 | C18 | C17 | 120.1° | 120.6° |
| C13 | C18 | H23 | 120.0° | 119.6° |
| O6 | C2 | N2 | 121.6° | 120.0° |
| O6 | C2 | N1 | 123.1° | 120.0° |
| C18 | C17 | H22 | 119.6° | 120.1° |
| C17 | C18 | H23 | 119.9° | 119.7° |
| N2 | C2 | N1 | 115.3° | 120.0° |
| C2 | N2 | H8 | 120.5° | 120.0° |
| N3 | C31 | C32 | 113.6° | 109.5° |
| N3 | C31 | H38 | 108.4° | 109.4° |
| N3 | C31 | H39 | 108.4° | 109.4° |
| C2 | N1 | C3 | 124.3° | 120.0° |
| C2 | N1 | H6 | 117.9° | 120.0° |
| C29 | C30 | C3 | 114.8° | 109.5° |
| C30 | C29 | C28 | 113.1° | 109.5° |
| C30 | C29 | H34 | 108.5° | 109.5° |
| C30 | C29 | H35 | 108.5° | 109.5° |
| C29 | C30 | H36 | 108.1° | 109.5° |
| C29 | C30 | H37 | 108.1° | 109.5° |
| C30 | C3 | N1 | 107.7° | 109.5° |
| C30 | C3 | C4 | 112.7° | 109.5° |
| C30 | C3 | H5 | 108.3° | 109.4° |
| C3 | C30 | H36 | 108.1° | 109.4° |
| C3 | C30 | H37 | 108.1° | 109.5° |
| C29 | C28 | H32 | 108.8° | 109.4° |
| C29 | C28 | H33 | 108.9° | 109.5° |
| C28 | C29 | H34 | 108.6° | 109.5° |
| C28 | C29 | H35 | 108.6° | 109.5° |
| N1 | C3 | C4 | 110.3° | 109.5° |
| N1 | C3 | H5 | 109.4° | 109.4° |
| C3 | N1 | H6 | 117.8° | 119.9° |
| C31 | C32 | C33 | 113.6° | 109.5° |
| C32 | C31 | H38 | 108.4° | 109.5° |
| C32 | C31 | H39 | 108.5° | 109.5° |
| C31 | C32 | H40 | 108.4° | 109.5° |
| C31 | C32 | H41 | 108.5° | 109.5° |
| C3 | C4 | O7 | 116.5° | 120.0° |
| C3 | C4 | O8 | 118.2° | 120.0° |
| C4 | C3 | H5 | 108.3° | 109.5° |
| C32 | C33 | O2 | 124.2° | 120.0° |
| C32 | C33 | O1 | 111.8° | 120.0° |
| C33 | C32 | H40 | 108.4° | 109.5° |
| C33 | C32 | H41 | 108.4° | 109.4° |
| O7 | C4 | O8 | 125.2° | 120.0° |
| C4 | O8 | H7 | 109.5° | 117.0° |
| O2 | C33 | O1 | 124.0° | 120.0° |
| C33 | O1 | C1 | 117.5° | 117.0° |
| O1 | C1 | H1 | 109.5° | 109.4° |
| O1 | C1 | H2 | 109.4° | 109.5° |
| O1 | C1 | H3 | 109.4° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H11 | C7 | H12 | 109.5° | 109.4° |
| H13 | C8 | H14 | 109.5° | 109.5° |
| H15 | C10 | H16 | 109.4° | 109.7° |
| H17 | C11 | H18 | 109.4° | 109.4° |
| H19 | C14 | H20 | 109.5° | 109.7° |
| H30 | C27 | H31 | 109.5° | 109.5° |
| H32 | C28 | H33 | 109.5° | 109.5° |
| H34 | C29 | H35 | 109.5° | 109.4° |
| H36 | C30 | H37 | 109.5° | 109.5° |
| H38 | C31 | H39 | 109.5° | 109.5° |
| H40 | C32 | H41 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N5 | C25 | C24 | C26 | 82.3° | 111.2° |
| N5 | C25 | C24 | C23 | 95.8° | 68.8° |
| C25 | C24 | C26 | O10 | 11.1° | 180.0° |
| C25 | C24 | C26 | C23 | 178.0° | 180.0° |
| C25 | C24 | C26 | N4 | 169.6° | 0.0° |
| C25 | C24 | C23 | C22 | 22.8° | 0.0° |
| C25 | C24 | C23 | H26 | 157.1° | 180.0° |
| O5 | C6 | O9 | C5 | 179.5° | 179.9° |
| O5 | C6 | C5 | C7 | 84.3° | 120.0° |
| O5 | C6 | C5 | N2 | 152.6° | 0.0° |
| O5 | C6 | C5 | H9 | 33.6° | 120.0° |
| O5 | C6 | O9 | H10 | 0.0° | 0.0° |
| C20 | C21 | C22 | H25 | 180.0° | 180.0° |
| C21 | C20 | C19 | H24 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 177.6° | 180.0° |
| C20 | C21 | C22 | S1 | 2.3° | 0.2° |
| C21 | C20 | C19 | C16 | 168.8° | 180.0° |
| C21 | C20 | C19 | S1 | 9.8° | 0.3° |
| C22 | C21 | C20 | C19 | 4.9° | 0.1° |
| C21 | C22 | C23 | C24 | 29.9° | 180.0° |
| C21 | C22 | C23 | S1 | 179.8° | 179.8° |
| C21 | C22 | S1 | C19 | 6.6° | 0.3° |
| C22 | C21 | C20 | H24 | 175.2° | 180.0° |
| C21 | C22 | C23 | H26 | 150.1° | 0.1° |
| C20 | C19 | C16 | C15 | 14.0° | 179.7° |
| C20 | C19 | S1 | C22 | 9.3° | 0.3° |
| C20 | C19 | C16 | S1 | 178.5° | 179.7° |
| C20 | C19 | C16 | C17 | 166.7° | 0.3° |
| C19 | C20 | C21 | H25 | 175.1° | 180.0° |
| O10 | C26 | C24 | N4 | 179.4° | 179.9° |
| O10 | C26 | C24 | C23 | 167.0° | 0.1° |
| O10 | C26 | N4 | C27 | 6.7° | 0.0° |
| O10 | C26 | N4 | H29 | 173.2° | 179.9° |
| O4 | C9 | O3 | C8 | 179.6° | 180.0° |
| O4 | C9 | C8 | C7 | 15.1° | 0.0° |
| O4 | C9 | O3 | H4 | 0.0° | 0.0° |
| O4 | C9 | C8 | H13 | 105.9° | 120.0° |
| O4 | C9 | C8 | H14 | 136.2° | 120.0° |
| C26 | C24 | C23 | C22 | 155.1° | 179.9° |
| C24 | C26 | N4 | C27 | 172.6° | 180.0° |
| C26 | C24 | C23 | H26 | 24.9° | 0.0° |
| C24 | C26 | N4 | H29 | 7.4° | 0.0° |
| C23 | C24 | C26 | N4 | 12.4° | 180.0° |
| C24 | C23 | C22 | H26 | 180.0° | 179.9° |
| C24 | C23 | C22 | S1 | 150.3° | 0.2° |
| C10 | C11 | C12 | H17 | 120.7° | 120.1° |
| C10 | C11 | C12 | H18 | 120.7° | 120.0° |
| C11 | C10 | C14 | H15 | 121.3° | 119.6° |
| C11 | C10 | C14 | H16 | 121.3° | 119.7° |
| C10 | C11 | C12 | C15 | 152.2° | 164.5° |
| C10 | C11 | C12 | C13 | 27.7° | 15.6° |
| C11 | C10 | C14 | N3 | 14.9° | 68.3° |
| C11 | C10 | H15 | H16 | 115.9° | 120.8° |
| C10 | C11 | H17 | H18 | 118.0° | 120.0° |
| C11 | C10 | C14 | H19 | 135.2° | 51.4° |
| C11 | C10 | C14 | H20 | 105.4° | 171.9° |
| C12 | C11 | C10 | C14 | 18.8° | 47.3° |
| C11 | C12 | C15 | C13 | 179.9° | 180.0° |
| C11 | C12 | C15 | C16 | 179.8° | 179.7° |
| C11 | C12 | C13 | N3 | 0.4° | 0.7° |
| C11 | C12 | C13 | C18 | 179.7° | 179.6° |
| C12 | C11 | C10 | H15 | 140.1° | 166.9° |
| C12 | C11 | C10 | H16 | 102.5° | 72.4° |
| C12 | C11 | H17 | H18 | 118.0° | 119.9° |
| C11 | C12 | C15 | H21 | 0.2° | 0.2° |
| O9 | C6 | C5 | C7 | 95.3° | 59.9° |
| O9 | C6 | C5 | N2 | 27.9° | 180.0° |
| O9 | C6 | C5 | H9 | 146.8° | 60.0° |
| C6 | C5 | C7 | C8 | 67.8° | 175.0° |
| C6 | C5 | C7 | N2 | 123.2° | 120.0° |
| C6 | C5 | C7 | H9 | 117.9° | 120.0° |
| C6 | C5 | N2 | H9 | 118.3° | 120.0° |
| C6 | C5 | N2 | C2 | 48.3° | 85.0° |
| C6 | C5 | N2 | H8 | 131.7° | 95.0° |
| C5 | C6 | O9 | H10 | 179.5° | 180.0° |
| C6 | C5 | C7 | H11 | 171.7° | 65.0° |
| C6 | C5 | C7 | H12 | 52.7° | 55.0° |
| O3 | C9 | C8 | C7 | 165.2° | 180.0° |
| O3 | C9 | C8 | H13 | 73.7° | 60.0° |
| O3 | C9 | C8 | H14 | 44.2° | 60.0° |
| C9 | C8 | C7 | H13 | 121.0° | 120.1° |
| C9 | C8 | C7 | H14 | 121.1° | 119.9° |
| C9 | C8 | C7 | C5 | 160.7° | 179.9° |
| C8 | C9 | O3 | H4 | 179.6° | 179.9° |
| C9 | C8 | C7 | H11 | 78.8° | 60.0° |
| C9 | C8 | C7 | H12 | 40.2° | 60.0° |
| C9 | C8 | H13 | H14 | 116.7° | 120.0° |
| C26 | N4 | C27 | H29 | 180.0° | 180.0° |
| C26 | N4 | C27 | C28 | 138.4° | 180.0° |
| C26 | N4 | C27 | H30 | 17.9° | 60.0° |
| C26 | N4 | C27 | H31 | 101.1° | 60.0° |
| C10 | C14 | N3 | H19 | 120.2° | 119.8° |
| C10 | C14 | N3 | H20 | 120.3° | 119.8° |
| C10 | C14 | N3 | C13 | 46.6° | 53.5° |
| C10 | C14 | N3 | C31 | 127.5° | 179.1° |
| C14 | C10 | H15 | H16 | 115.9° | 120.8° |
| C14 | C10 | C11 | H17 | 139.5° | 167.3° |
| C14 | C10 | C11 | H18 | 101.8° | 72.7° |
| C10 | C14 | H19 | H20 | 119.2° | 120.5° |
| C12 | C15 | C16 | H21 | 180.0° | 179.9° |
| C12 | C15 | C16 | C19 | 179.3° | 180.0° |
| C12 | C15 | C16 | C17 | 0.0° | 0.0° |
| C15 | C12 | C13 | N3 | 179.7° | 179.4° |
| C15 | C12 | C13 | C18 | 0.2° | 0.3° |
| C15 | C12 | C11 | H17 | 31.6° | 44.4° |
| C15 | C12 | C11 | H18 | 87.1° | 75.5° |
| C15 | C16 | C19 | C17 | 179.3° | 179.9° |
| C15 | C16 | C19 | S1 | 164.5° | 0.0° |
| C16 | C15 | C12 | C13 | 0.1° | 0.2° |
| C15 | C16 | C17 | C18 | 0.0° | 0.0° |
| C15 | C16 | C17 | H22 | 180.0° | 179.9° |
| C23 | C22 | S1 | C19 | 173.3° | 179.9° |
| C23 | C22 | C21 | H25 | 2.4° | 0.1° |
| C22 | S1 | C19 | C16 | 169.4° | 180.0° |
| S1 | C22 | C21 | H25 | 177.7° | 179.8° |
| S1 | C22 | C23 | H26 | 29.7° | 179.7° |
| C19 | C16 | C17 | C18 | 179.4° | 179.9° |
| C19 | C16 | C15 | H21 | 0.6° | 0.1° |
| C19 | C16 | C17 | H22 | 0.6° | 0.1° |
| C16 | C19 | C20 | H24 | 11.1° | 0.0° |
| S1 | C19 | C16 | C17 | 14.9° | 179.9° |
| S1 | C19 | C20 | H24 | 170.3° | 179.8° |
| C12 | C13 | N3 | C14 | 40.5° | 20.2° |
| C12 | C13 | N3 | C18 | 179.9° | 179.7° |
| C12 | C13 | C18 | C17 | 0.3° | 0.3° |
| C12 | C13 | N3 | C31 | 133.4° | 145.7° |
| C13 | C12 | C11 | H17 | 148.3° | 135.6° |
| C13 | C12 | C11 | H18 | 93.0° | 104.5° |
| C13 | C12 | C15 | H21 | 179.9° | 179.8° |
| C12 | C13 | C18 | H23 | 179.8° | 179.7° |
| C8 | C7 | C5 | H11 | 120.5° | 120.0° |
| C8 | C7 | C5 | H12 | 120.5° | 120.0° |
| C8 | C7 | C5 | N2 | 55.3° | 65.0° |
| C8 | C7 | C5 | H9 | 174.3° | 55.0° |
| C8 | C7 | H11 | H12 | 118.6° | 120.0° |
| C7 | C8 | H13 | H14 | 116.7° | 120.0° |
| C7 | C5 | N2 | H9 | 118.3° | 120.0° |
| C7 | C5 | N2 | C2 | 171.7° | 155.0° |
| C7 | C5 | N2 | H8 | 8.3° | 25.0° |
| C5 | C7 | H11 | H12 | 118.6° | 120.0° |
| C5 | C7 | C8 | H13 | 39.7° | 60.0° |
| C5 | C7 | C8 | H14 | 78.2° | 60.0° |
| C16 | C17 | C18 | C13 | 0.2° | 0.1° |
| C16 | C17 | C18 | H22 | 180.0° | 180.0° |
| C17 | C16 | C15 | H21 | 180.0° | 180.0° |
| C16 | C17 | C18 | H23 | 179.9° | 179.9° |
| C5 | N2 | C2 | O6 | 23.4° | 0.0° |
| C5 | N2 | C2 | H8 | 180.0° | 180.0° |
| C5 | N2 | C2 | N1 | 155.4° | 180.0° |
| N2 | C5 | C7 | H11 | 65.1° | 55.0° |
| N2 | C5 | C7 | H12 | 175.8° | 175.0° |
| N4 | C27 | C28 | H30 | 120.5° | 120.0° |
| N4 | C27 | C28 | H31 | 120.5° | 120.0° |
| N4 | C27 | C28 | C29 | 50.4° | 180.0° |
| N4 | C27 | H30 | H31 | 118.3° | 120.0° |
| N4 | C27 | C28 | H32 | 170.8° | 60.0° |
| N4 | C27 | C28 | H33 | 70.0° | 60.0° |
| C14 | N3 | C13 | C31 | 173.9° | 125.6° |
| C14 | N3 | C13 | C18 | 139.7° | 160.1° |
| C14 | N3 | C31 | C32 | 73.4° | 57.4° |
| N3 | C14 | C10 | H15 | 106.4° | 172.1° |
| N3 | C14 | C10 | H16 | 136.2° | 51.4° |
| N3 | C14 | H19 | H20 | 119.3° | 120.3° |
| C14 | N3 | C31 | H38 | 166.0° | 177.4° |
| C14 | N3 | C31 | H39 | 47.3° | 62.6° |
| C27 | C28 | C29 | C30 | 90.3° | 180.0° |
| C27 | C28 | C29 | H32 | 120.4° | 120.0° |
| C27 | C28 | C29 | H33 | 120.4° | 120.0° |
| C28 | C27 | N4 | H29 | 41.6° | 0.0° |
| C28 | C27 | H30 | H31 | 118.4° | 120.0° |
| C27 | C28 | H32 | H33 | 118.8° | 120.0° |
| C27 | C28 | C29 | H34 | 30.2° | 60.0° |
| C27 | C28 | C29 | H35 | 149.1° | 59.9° |
| N3 | C13 | C18 | C17 | 179.6° | 179.5° |
| C13 | N3 | C31 | C32 | 112.7° | 175.8° |
| C13 | N3 | C14 | H19 | 166.9° | 66.3° |
| C13 | N3 | C14 | H20 | 73.6° | 173.3° |
| N3 | C13 | C18 | H23 | 0.4° | 0.5° |
| C13 | N3 | C31 | H38 | 7.9° | 55.8° |
| C13 | N3 | C31 | H39 | 126.7° | 64.2° |
| C13 | C18 | C17 | H23 | 180.0° | 180.0° |
| C18 | C13 | N3 | C31 | 46.4° | 34.5° |
| C13 | C18 | C17 | H22 | 179.8° | 179.9° |
| O6 | C2 | N2 | N1 | 178.8° | 180.0° |
| O6 | C2 | N1 | C3 | 5.6° | 0.0° |
| O6 | C2 | N1 | H6 | 174.4° | 180.0° |
| O6 | C2 | N2 | H8 | 156.6° | 180.0° |
| N2 | C2 | N1 | C3 | 173.2° | 180.0° |
| N2 | C2 | N1 | H6 | 6.8° | 0.0° |
| C2 | N2 | C5 | H9 | 69.9° | 35.0° |
| N3 | C31 | C32 | H38 | 120.6° | 120.0° |
| N3 | C31 | C32 | H39 | 120.6° | 120.0° |
| N3 | C31 | C32 | C33 | 155.8° | 174.8° |
| C31 | N3 | C14 | H19 | 7.2° | 59.3° |
| C31 | N3 | C14 | H20 | 112.3° | 61.1° |
| N3 | C31 | H38 | H39 | 118.1° | 120.0° |
| N3 | C31 | C32 | H40 | 35.2° | 65.2° |
| N3 | C31 | C32 | H41 | 83.6° | 54.8° |
| C2 | N1 | C3 | C30 | 88.0° | 155.0° |
| C2 | N1 | C3 | H6 | 180.0° | 180.0° |
| C2 | N1 | C3 | C4 | 148.6° | 85.0° |
| C2 | N1 | C3 | H5 | 29.5° | 35.0° |
| N1 | C2 | N2 | H8 | 24.6° | 0.0° |
| C29 | C30 | C3 | H36 | 120.8° | 120.0° |
| C29 | C30 | C3 | H37 | 120.8° | 120.0° |
| C30 | C29 | C28 | H34 | 120.5° | 120.0° |
| C30 | C29 | C28 | H35 | 120.5° | 120.1° |
| C29 | C30 | C3 | N1 | 164.8° | 65.0° |
| C29 | C30 | C3 | C4 | 42.8° | 175.0° |
| C29 | C30 | C3 | H5 | 77.0° | 55.0° |
| C30 | C29 | C28 | H32 | 30.0° | 60.0° |
| C30 | C29 | C28 | H33 | 149.3° | 60.0° |
| C30 | C29 | H34 | H35 | 118.3° | 120.0° |
| C29 | C30 | H36 | H37 | 117.6° | 120.0° |
| C3 | C30 | C29 | C28 | 72.3° | 180.0° |
| C30 | C3 | N1 | C4 | 123.4° | 120.0° |
| C30 | C3 | N1 | H5 | 117.6° | 119.9° |
| C30 | C3 | C4 | H5 | 119.8° | 120.0° |
| C30 | C3 | C4 | O7 | 74.3° | 120.0° |
| C30 | C3 | C4 | O8 | 107.9° | 60.0° |
| C30 | C3 | N1 | H6 | 91.9° | 25.1° |
| C3 | C30 | C29 | H34 | 167.1° | 60.0° |
| C3 | C30 | C29 | H35 | 48.2° | 60.0° |
| C3 | C30 | H36 | H37 | 117.6° | 120.0° |
| C29 | C28 | C27 | H30 | 70.1° | 60.0° |
| C29 | C28 | C27 | H31 | 170.9° | 60.0° |
| C29 | C28 | H32 | H33 | 118.9° | 120.0° |
| C28 | C29 | H34 | H35 | 118.4° | 120.0° |
| C28 | C29 | C30 | H36 | 166.9° | 60.0° |
| C28 | C29 | C30 | H37 | 48.5° | 60.0° |
| N1 | C3 | C4 | H5 | 119.7° | 120.0° |
| N1 | C3 | C4 | O7 | 46.2° | 0.0° |
| N1 | C3 | C4 | O8 | 131.6° | 180.0° |
| N1 | C3 | C30 | H36 | 44.0° | 55.0° |
| N1 | C3 | C30 | H37 | 74.5° | 175.0° |
| C31 | C32 | C33 | H40 | 120.6° | 120.0° |
| C31 | C32 | C33 | H41 | 120.6° | 120.0° |
| C31 | C32 | C33 | O2 | 26.0° | 0.0° |
| C31 | C32 | C33 | O1 | 153.9° | 180.0° |
| C32 | C31 | H38 | H39 | 118.1° | 120.1° |
| C31 | C32 | H40 | H41 | 118.2° | 120.1° |
| C3 | C4 | O7 | O8 | 177.6° | 180.0° |
| C4 | C3 | N1 | H6 | 31.5° | 95.0° |
| C3 | C4 | O8 | H7 | 177.6° | 180.0° |
| C4 | C3 | C30 | H36 | 77.9° | 65.0° |
| C4 | C3 | C30 | H37 | 163.6° | 55.0° |
| C32 | C33 | O2 | O1 | 179.9° | 180.0° |
| C32 | C33 | O1 | C1 | 148.9° | 180.0° |
| C33 | C32 | C31 | H38 | 83.6° | 54.8° |
| C33 | C32 | C31 | H39 | 35.2° | 65.3° |
| C33 | C32 | H40 | H41 | 118.1° | 120.0° |
| O7 | C4 | C3 | H5 | 165.9° | 120.0° |
| O7 | C4 | O8 | H7 | 0.0° | 0.0° |
| O8 | C4 | C3 | H5 | 11.9° | 60.0° |
| O2 | C33 | O1 | C1 | 31.1° | 0.0° |
| O2 | C33 | C32 | H40 | 94.6° | 119.9° |
| O2 | C33 | C32 | H41 | 146.7° | 120.0° |
| C33 | O1 | C1 | H1 | 180.0° | 180.0° |
| C33 | O1 | C1 | H2 | 60.0° | 60.0° |
| C33 | O1 | C1 | H3 | 60.0° | 60.0° |
| O1 | C33 | C32 | H40 | 85.5° | 60.0° |
| O1 | C33 | C32 | H41 | 33.3° | 60.0° |
| O1 | C1 | H1 | H2 | 120.0° | 120.0° |
| O1 | C1 | H1 | H3 | 120.0° | 120.0° |
| O1 | C1 | H2 | H3 | 119.9° | 120.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.1° |
| H5 | C3 | N1 | H6 | 150.5° | 145.0° |
| H5 | C3 | C30 | H36 | 162.3° | 175.0° |
| H5 | C3 | C30 | H37 | 43.8° | 65.0° |
| H8 | N2 | C5 | H9 | 110.1° | 145.0° |
| H9 | C5 | C7 | H11 | 53.8° | 175.0° |
| H9 | C5 | C7 | H12 | 65.3° | 65.0° |
| H11 | C7 | C8 | H13 | 160.1° | 180.0° |
| H11 | C7 | C8 | H14 | 42.2° | 59.9° |
| H12 | C7 | C8 | H13 | 80.8° | 60.1° |
| H12 | C7 | C8 | H14 | 161.3° | 179.9° |
| H15 | C10 | C11 | H17 | 99.2° | 73.1° |
| H15 | C10 | C11 | H18 | 19.5° | 46.9° |
| H15 | C10 | C14 | H19 | 13.9° | 68.2° |
| H15 | C10 | C14 | H20 | 133.3° | 52.3° |
| H16 | C10 | C11 | H17 | 18.2° | 47.6° |
| H16 | C10 | C11 | H18 | 136.9° | 167.6° |
| H16 | C10 | C14 | H19 | 103.5° | 171.1° |
| H16 | C10 | C14 | H20 | 15.9° | 68.4° |
| H22 | C17 | C18 | H23 | 0.2° | 0.1° |
| H24 | C20 | C21 | H25 | 4.8° | 0.0° |
| H29 | N4 | C27 | H30 | 162.2° | 120.0° |
| H29 | N4 | C27 | H31 | 78.9° | 120.0° |
| H30 | C27 | C28 | H32 | 50.2° | 180.0° |
| H30 | C27 | C28 | H33 | 169.5° | 60.0° |
| H31 | C27 | C28 | H32 | 68.7° | 60.0° |
| H31 | C27 | C28 | H33 | 50.5° | 180.0° |
| H32 | C28 | C29 | H34 | 150.5° | 180.0° |
| H32 | C28 | C29 | H35 | 90.5° | 60.1° |
| H33 | C28 | C29 | H34 | 90.2° | 60.0° |
| H33 | C28 | C29 | H35 | 28.8° | 179.9° |
| H34 | C29 | C30 | H36 | 46.4° | 60.0° |
| H34 | C29 | C30 | H37 | 72.1° | 180.0° |
| H35 | C29 | C30 | H36 | 72.5° | 180.0° |
| H35 | C29 | C30 | H37 | 169.0° | 60.0° |
| H38 | C31 | C32 | H40 | 155.8° | 174.8° |
| H38 | C31 | C32 | H41 | 37.0° | 65.1° |
| H39 | C31 | C32 | H40 | 85.4° | 54.7° |
| H39 | C31 | C32 | H41 | 155.8° | 174.8° |
