IYI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C10 | sing | 1.40Å | 1.30Å | |
| F2 | C10 | sing | 1.40Å | 1.32Å | |
| O3 | S | doub | 1.42Å | 1.43Å | |
| C10 | F1 | sing | 1.40Å | 1.33Å | |
| C10 | S | sing | 1.81Å | 1.83Å | |
| S | N1 | sing | 1.66Å | 1.58Å | |
| S | O4 | doub | 1.42Å | 1.43Å | |
| N1 | C9 | sing | 1.46Å | 1.47Å | |
| C9 | C8 | sing | 1.53Å | 1.51Å | |
| C8 | C7 | sing | 1.53Å | 1.51Å | |
| C7 | C6 | sing | 1.53Å | 1.50Å | |
| C6 | C5 | sing | 1.53Å | 1.50Å | |
| O2 | C5 | sing | 1.43Å | 1.42Å | |
| O2 | C4 | sing | 1.43Å | 1.42Å | |
| C4 | C3 | sing | 1.53Å | 1.51Å | |
| O1 | C3 | sing | 1.43Å | 1.44Å | |
| O1 | C2 | sing | 1.43Å | 1.41Å | |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C1 | N | sing | 1.46Å | 1.46Å | |
| O | C | doub | 1.22Å | 1.23Å | |
| N | C | sing | 1.35Å | 1.34Å | |
| C | C11 | sing | 1.48Å | 1.50Å | |
| C11 | C34 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C34 | C33 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C33 | C31 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C31 | sing | 1.41Å | 1.41Å | Aromatic |
| C13 | C14 | sing | 1.47Å | 1.49Å | |
| C22 | C21 | doub | 1.35Å | 1.39Å | |
| C22 | C23 | sing | 1.46Å | 1.40Å | |
| C21 | C20 | sing | 1.41Å | 1.40Å | |
| N2 | C25 | sing | 1.47Å | 1.45Å | |
| N2 | C23 | doub | 1.33Å | 1.38Å | |
| N2 | C24 | sing | 1.46Å | 1.45Å | |
| C23 | C26 | sing | 1.41Å | 1.40Å | |
| C31 | C32 | sing | 1.48Å | 1.49Å | |
| C14 | C20 | doub | 1.41Å | 1.46Å | |
| C14 | C15 | sing | 1.47Å | 1.39Å | |
| C20 | C19 | sing | 1.46Å | 1.40Å | |
| C26 | C19 | doub | 1.36Å | 1.39Å | |
| C16 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.36Å | 1.38Å | Aromatic |
| C19 | O5 | sing | 1.35Å | 1.39Å | |
| C15 | C18 | doub | 1.41Å | 1.39Å | Aromatic |
| C17 | C28 | sing | 1.40Å | 1.38Å | Aromatic |
| O5 | C18 | sing | 1.35Å | 1.38Å | |
| C18 | C27 | sing | 1.39Å | 1.39Å | Aromatic |
| C28 | C27 | doub | 1.39Å | 1.40Å | Aromatic |
| C28 | N3 | sing | 1.39Å | 1.39Å | |
| C32 | O7 | doub | 1.21Å | 1.22Å | |
| C32 | O6 | sing | 1.35Å | 1.29Å | |
| N3 | C30 | sing | 1.46Å | 1.46Å | |
| N3 | C29 | sing | 1.47Å | 1.44Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C4 | H14 | sing | 1.09Å | 1.10Å | |
| C4 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H18 | sing | 1.09Å | 1.10Å | |
| C2 | H19 | sing | 1.09Å | 1.10Å | |
| N | H20 | sing | 0.97Å | 1.00Å | |
| C12 | H21 | sing | 1.08Å | 1.08Å | |
| C16 | H22 | sing | 1.08Å | 1.08Å | |
| C17 | H23 | sing | 1.08Å | 1.08Å | |
| C21 | H24 | sing | 1.08Å | 1.08Å | |
| C22 | H25 | sing | 1.08Å | 1.08Å | |
| C24 | H26 | sing | 1.09Å | 1.10Å | |
| C24 | H27 | sing | 1.09Å | 1.10Å | |
| C24 | H28 | sing | 1.09Å | 1.10Å | |
| C25 | H29 | sing | 1.09Å | 1.10Å | |
| C25 | H30 | sing | 1.09Å | 1.10Å | |
| C25 | H31 | sing | 1.09Å | 1.10Å | |
| C26 | H32 | sing | 1.08Å | 1.08Å | |
| C27 | H33 | sing | 1.08Å | 1.08Å | |
| C29 | H34 | sing | 1.09Å | 1.10Å | |
| C29 | H35 | sing | 1.09Å | 1.10Å | |
| C29 | H36 | sing | 1.09Å | 1.10Å | |
| C30 | H37 | sing | 1.09Å | 1.10Å | |
| C30 | H38 | sing | 1.09Å | 1.10Å | |
| C30 | H39 | sing | 1.09Å | 1.10Å | |
| C33 | H40 | sing | 1.08Å | 1.08Å | |
| C34 | H41 | sing | 1.08Å | 1.08Å | |
| O6 | H42 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C10 | F2 | 108.9° | 109.5° |
| F | C10 | F1 | 108.8° | 109.5° |
| F | C10 | S | 108.9° | 109.4° |
| F2 | C10 | F1 | 109.5° | 109.5° |
| F2 | C10 | S | 109.5° | 109.5° |
| O3 | S | C10 | 104.5° | 110.5° |
| O3 | S | N1 | 111.1° | 104.2° |
| O3 | S | O4 | 119.9° | 121.1° |
| F1 | C10 | S | 111.2° | 109.4° |
| C10 | S | N1 | 104.9° | 104.4° |
| C10 | S | O4 | 104.8° | 110.5° |
| N1 | S | O4 | 110.3° | 104.3° |
| S | N1 | C9 | 121.7° | 120.0° |
| S | N1 | H1 | 106.3° | 120.0° |
| N1 | C9 | C8 | 109.2° | 109.5° |
| C9 | N1 | H1 | 106.3° | 120.0° |
| N1 | C9 | H6 | 109.5° | 109.4° |
| N1 | C9 | H7 | 109.6° | 109.5° |
| C9 | C8 | C7 | 112.2° | 109.5° |
| C9 | C8 | H4 | 108.8° | 109.5° |
| C9 | C8 | H5 | 108.8° | 109.5° |
| C8 | C9 | H6 | 109.5° | 109.5° |
| C8 | C9 | H7 | 109.5° | 109.5° |
| C8 | C7 | C6 | 112.6° | 109.5° |
| C8 | C7 | H2 | 108.7° | 109.5° |
| C8 | C7 | H3 | 108.7° | 109.5° |
| C7 | C8 | H4 | 108.8° | 109.5° |
| C7 | C8 | H5 | 108.8° | 109.5° |
| C7 | C6 | C5 | 110.5° | 109.5° |
| C6 | C7 | H2 | 108.7° | 109.5° |
| C6 | C7 | H3 | 108.7° | 109.5° |
| C7 | C6 | H12 | 109.2° | 109.5° |
| C7 | C6 | H13 | 109.2° | 109.5° |
| C6 | C5 | O2 | 110.7° | 109.5° |
| C6 | C5 | H10 | 109.2° | 109.5° |
| C6 | C5 | H11 | 109.1° | 109.5° |
| C5 | C6 | H12 | 109.2° | 109.4° |
| C5 | C6 | H13 | 109.2° | 109.5° |
| C5 | O2 | C4 | 110.4° | 114.0° |
| O2 | C5 | H10 | 109.2° | 109.5° |
| O2 | C5 | H11 | 109.2° | 109.5° |
| O2 | C4 | C3 | 110.0° | 109.5° |
| O2 | C4 | H14 | 109.3° | 109.5° |
| O2 | C4 | H15 | 109.3° | 109.5° |
| C4 | C3 | O1 | 109.7° | 109.4° |
| C3 | C4 | H14 | 109.4° | 109.5° |
| C3 | C4 | H15 | 109.4° | 109.5° |
| C4 | C3 | H16 | 109.4° | 109.5° |
| C4 | C3 | H17 | 109.4° | 109.4° |
| C3 | O1 | C2 | 113.0° | 114.0° |
| O1 | C3 | H16 | 109.4° | 109.5° |
| O1 | C3 | H17 | 109.4° | 109.5° |
| O1 | C2 | C1 | 110.6° | 109.5° |
| O1 | C2 | H18 | 109.2° | 109.4° |
| O1 | C2 | H19 | 109.2° | 109.5° |
| C2 | C1 | N | 109.9° | 109.5° |
| C2 | C1 | H8 | 109.3° | 109.4° |
| C2 | C1 | H9 | 109.3° | 109.4° |
| C1 | C2 | H18 | 109.2° | 109.5° |
| C1 | C2 | H19 | 109.2° | 109.5° |
| C1 | N | C | 121.0° | 120.0° |
| N | C1 | H8 | 109.3° | 109.5° |
| N | C1 | H9 | 109.4° | 109.5° |
| C1 | N | H20 | 119.5° | 120.0° |
| O | C | N | 122.3° | 120.1° |
| O | C | C11 | 120.4° | 120.0° |
| N | C | C11 | 117.3° | 120.0° |
| C | N | H20 | 119.5° | 120.1° |
| C | C11 | C34 | 124.5° | 119.9° |
| C | C11 | C12 | 116.2° | 119.9° |
| C34 | C11 | C12 | 119.3° | 120.1° |
| C11 | C34 | C33 | 120.5° | 120.3° |
| C11 | C34 | H41 | 119.8° | 119.8° |
| C11 | C12 | C13 | 121.0° | 119.9° |
| C11 | C12 | H21 | 119.5° | 120.1° |
| C34 | C33 | C31 | 120.7° | 120.2° |
| C34 | C33 | H40 | 119.6° | 119.9° |
| C33 | C34 | H41 | 119.7° | 119.8° |
| C12 | C13 | C31 | 119.2° | 119.7° |
| C12 | C13 | C14 | 117.7° | 120.2° |
| C13 | C12 | H21 | 119.5° | 120.1° |
| C33 | C31 | C13 | 119.3° | 119.8° |
| C33 | C31 | C32 | 115.8° | 120.1° |
| C31 | C33 | H40 | 119.7° | 119.9° |
| C31 | C13 | C14 | 123.1° | 120.1° |
| C13 | C31 | C32 | 124.9° | 120.1° |
| C13 | C14 | C20 | 119.0° | 121.1° |
| C13 | C14 | C15 | 121.5° | 121.2° |
| C21 | C22 | C23 | 121.0° | 120.1° |
| C22 | C21 | C20 | 120.9° | 119.9° |
| C22 | C21 | H24 | 119.6° | 120.1° |
| C21 | C22 | H25 | 119.5° | 120.0° |
| C22 | C23 | N2 | 120.9° | 119.9° |
| C22 | C23 | C26 | 118.2° | 120.2° |
| C23 | C22 | H25 | 119.5° | 120.0° |
| C21 | C20 | C14 | 124.0° | 120.6° |
| C21 | C20 | C19 | 118.0° | 120.4° |
| C20 | C21 | H24 | 119.6° | 120.1° |
| C25 | N2 | C23 | 120.9° | 120.0° |
| C25 | N2 | C24 | 115.9° | 120.0° |
| N2 | C25 | H29 | 109.5° | 109.5° |
| N2 | C25 | H30 | 109.4° | 109.5° |
| N2 | C25 | H31 | 109.4° | 109.5° |
| C23 | N2 | C24 | 120.6° | 120.0° |
| N2 | C23 | C26 | 120.9° | 119.9° |
| N2 | C24 | H26 | 109.5° | 109.5° |
| N2 | C24 | H27 | 109.5° | 109.5° |
| N2 | C24 | H28 | 109.5° | 109.5° |
| C23 | C26 | C19 | 120.4° | 120.0° |
| C23 | C26 | H32 | 119.8° | 120.0° |
| C31 | C32 | O7 | 121.3° | 120.0° |
| C31 | C32 | O6 | 115.8° | 120.0° |
| C20 | C14 | C15 | 119.1° | 117.7° |
| C14 | C20 | C19 | 118.0° | 119.0° |
| C14 | C15 | C16 | 121.9° | 120.3° |
| C14 | C15 | C18 | 120.1° | 119.5° |
| C20 | C19 | C26 | 121.5° | 119.5° |
| C20 | C19 | O5 | 122.0° | 120.4° |
| C26 | C19 | O5 | 116.5° | 120.0° |
| C19 | C26 | H32 | 119.8° | 120.1° |
| C15 | C16 | C17 | 121.3° | 119.9° |
| C16 | C15 | C18 | 117.9° | 120.2° |
| C15 | C16 | H22 | 119.3° | 120.1° |
| C16 | C17 | C28 | 120.8° | 120.3° |
| C17 | C16 | H22 | 119.4° | 120.0° |
| C16 | C17 | H23 | 119.6° | 119.9° |
| C19 | O5 | C18 | 119.1° | 122.3° |
| C15 | C18 | O5 | 121.8° | 121.0° |
| C15 | C18 | C27 | 121.0° | 119.2° |
| C17 | C28 | C27 | 118.5° | 120.5° |
| C17 | C28 | N3 | 120.4° | 119.7° |
| C28 | C17 | H23 | 119.6° | 119.8° |
| O5 | C18 | C27 | 117.1° | 119.8° |
| C18 | C27 | C28 | 120.4° | 120.0° |
| C18 | C27 | H33 | 119.8° | 120.0° |
| C27 | C28 | N3 | 121.0° | 119.8° |
| C28 | C27 | H33 | 119.8° | 120.0° |
| C28 | N3 | C30 | 119.5° | 120.0° |
| C28 | N3 | C29 | 120.1° | 120.0° |
| O7 | C32 | O6 | 122.8° | 120.0° |
| C32 | O6 | H42 | 109.5° | 117.0° |
| C30 | N3 | C29 | 118.1° | 120.0° |
| N3 | C30 | H37 | 109.5° | 109.5° |
| N3 | C30 | H38 | 109.5° | 109.5° |
| N3 | C30 | H39 | 109.4° | 109.5° |
| N3 | C29 | H34 | 109.5° | 109.5° |
| N3 | C29 | H35 | 109.5° | 109.5° |
| N3 | C29 | H36 | 109.4° | 109.4° |
| H2 | C7 | H3 | 109.4° | 109.4° |
| H4 | C8 | H5 | 109.5° | 109.4° |
| H6 | C9 | H7 | 109.5° | 109.5° |
| H8 | C1 | H9 | 109.5° | 109.5° |
| H10 | C5 | H11 | 109.5° | 109.5° |
| H12 | C6 | H13 | 109.5° | 109.5° |
| H14 | C4 | H15 | 109.5° | 109.5° |
| H16 | C3 | H17 | 109.5° | 109.5° |
| H18 | C2 | H19 | 109.5° | 109.4° |
| H26 | C24 | H27 | 109.5° | 109.4° |
| H26 | C24 | H28 | 109.5° | 109.4° |
| H27 | C24 | H28 | 109.5° | 109.5° |
| H29 | C25 | H30 | 109.4° | 109.5° |
| H29 | C25 | H31 | 109.5° | 109.5° |
| H30 | C25 | H31 | 109.5° | 109.5° |
| H34 | C29 | H35 | 109.5° | 109.5° |
| H34 | C29 | H36 | 109.5° | 109.5° |
| H35 | C29 | H36 | 109.4° | 109.4° |
| H37 | C30 | H38 | 109.5° | 109.5° |
| H37 | C30 | H39 | 109.5° | 109.5° |
| H38 | C30 | H39 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C10 | F2 | F1 | 118.9° | 120.1° |
| F | C10 | F2 | S | 119.0° | 119.9° |
| F | C10 | S | O3 | 66.3° | 68.4° |
| F | C10 | F1 | S | 120.0° | 119.9° |
| F | C10 | S | N1 | 50.6° | 180.0° |
| F | C10 | S | O4 | 166.7° | 68.4° |
| F2 | C10 | S | O3 | 52.6° | 51.6° |
| F2 | C10 | F1 | S | 121.1° | 120.0° |
| F2 | C10 | S | N1 | 169.6° | 60.0° |
| F2 | C10 | S | O4 | 74.3° | 171.6° |
| O3 | S | C10 | F1 | 173.8° | 171.6° |
| O3 | S | C10 | N1 | 116.9° | 111.6° |
| O3 | S | C10 | O4 | 126.9° | 136.8° |
| O3 | S | N1 | O4 | 135.4° | 127.9° |
| O3 | S | N1 | C9 | 179.0° | 51.0° |
| O3 | S | N1 | H1 | 59.3° | 129.2° |
| F1 | C10 | S | N1 | 69.3° | 60.0° |
| F1 | C10 | S | O4 | 46.8° | 51.6° |
| C10 | S | N1 | O4 | 112.3° | 116.1° |
| C10 | S | N1 | C9 | 68.6° | 65.0° |
| C10 | S | N1 | H1 | 53.0° | 114.7° |
| S | N1 | C9 | H1 | 121.7° | 179.7° |
| S | N1 | C9 | C8 | 112.1° | 165.3° |
| S | N1 | C9 | H6 | 7.8° | 74.7° |
| S | N1 | C9 | H7 | 127.9° | 45.3° |
| O4 | S | N1 | C9 | 43.6° | 178.9° |
| O4 | S | N1 | H1 | 165.3° | 1.3° |
| N1 | C9 | C8 | H6 | 120.0° | 119.9° |
| N1 | C9 | C8 | H7 | 120.0° | 120.0° |
| N1 | C9 | C8 | C7 | 178.2° | 180.0° |
| N1 | C9 | C8 | H4 | 61.4° | 60.0° |
| N1 | C9 | C8 | H5 | 57.8° | 60.0° |
| N1 | C9 | H6 | H7 | 120.1° | 120.0° |
| C9 | C8 | C7 | H4 | 120.4° | 120.0° |
| C9 | C8 | C7 | H5 | 120.4° | 120.0° |
| C9 | C8 | C7 | C6 | 174.7° | 180.0° |
| C8 | C9 | N1 | H1 | 126.2° | 15.0° |
| C9 | C8 | C7 | H2 | 54.2° | 60.0° |
| C9 | C8 | C7 | H3 | 64.8° | 60.0° |
| C9 | C8 | H4 | H5 | 118.7° | 120.0° |
| C8 | C9 | H6 | H7 | 120.1° | 120.0° |
| C8 | C7 | C6 | H2 | 120.5° | 120.0° |
| C8 | C7 | C6 | H3 | 120.5° | 120.0° |
| C8 | C7 | C6 | C5 | 158.3° | 180.0° |
| C8 | C7 | H2 | H3 | 118.5° | 120.0° |
| C7 | C8 | H4 | H5 | 118.8° | 120.0° |
| C7 | C8 | C9 | H6 | 58.2° | 60.0° |
| C7 | C8 | C9 | H7 | 61.8° | 60.0° |
| C8 | C7 | C6 | H12 | 81.5° | 60.0° |
| C8 | C7 | C6 | H13 | 38.2° | 60.0° |
| C7 | C6 | C5 | H12 | 120.1° | 120.0° |
| C7 | C6 | C5 | H13 | 120.2° | 120.0° |
| C7 | C6 | C5 | O2 | 48.3° | 180.0° |
| C6 | C7 | H2 | H3 | 118.6° | 120.0° |
| C6 | C7 | C8 | H4 | 64.9° | 60.0° |
| C6 | C7 | C8 | H5 | 54.3° | 60.0° |
| C7 | C6 | C5 | H10 | 71.9° | 60.0° |
| C7 | C6 | C5 | H11 | 168.5° | 60.0° |
| C7 | C6 | H12 | H13 | 119.6° | 120.0° |
| C6 | C5 | O2 | H10 | 120.2° | 120.0° |
| C6 | C5 | O2 | H11 | 120.2° | 120.0° |
| C6 | C5 | O2 | C4 | 165.4° | 180.0° |
| C5 | C6 | C7 | H2 | 37.8° | 60.0° |
| C5 | C6 | C7 | H3 | 81.2° | 60.0° |
| C6 | C5 | H10 | H11 | 119.4° | 120.0° |
| C5 | C6 | H12 | H13 | 119.5° | 120.0° |
| C5 | O2 | C4 | C3 | 88.0° | 180.0° |
| O2 | C5 | H10 | H11 | 119.4° | 120.0° |
| O2 | C5 | C6 | H12 | 168.5° | 60.0° |
| O2 | C5 | C6 | H13 | 71.8° | 60.0° |
| C5 | O2 | C4 | H14 | 151.9° | 60.0° |
| C5 | O2 | C4 | H15 | 32.1° | 60.0° |
| O2 | C4 | C3 | H14 | 120.1° | 120.0° |
| O2 | C4 | C3 | H15 | 120.1° | 120.0° |
| O2 | C4 | C3 | O1 | 66.1° | 65.0° |
| C4 | O2 | C5 | H10 | 45.2° | 60.0° |
| C4 | O2 | C5 | H11 | 74.4° | 60.0° |
| O2 | C4 | H14 | H15 | 119.7° | 120.0° |
| O2 | C4 | C3 | H16 | 173.8° | 55.0° |
| O2 | C4 | C3 | H17 | 53.9° | 175.0° |
| C4 | C3 | O1 | H16 | 120.0° | 120.0° |
| C4 | C3 | O1 | H17 | 120.0° | 120.0° |
| C4 | C3 | O1 | C2 | 178.9° | 180.0° |
| C3 | C4 | H14 | H15 | 119.8° | 120.0° |
| C4 | C3 | H16 | H17 | 119.9° | 120.0° |
| C3 | O1 | C2 | C1 | 173.3° | 180.0° |
| O1 | C3 | C4 | H14 | 54.0° | 175.0° |
| O1 | C3 | C4 | H15 | 173.8° | 55.0° |
| O1 | C3 | H16 | H17 | 119.9° | 120.0° |
| C3 | O1 | C2 | H18 | 53.1° | 60.0° |
| C3 | O1 | C2 | H19 | 66.6° | 60.0° |
| O1 | C2 | C1 | H18 | 120.2° | 120.0° |
| O1 | C2 | C1 | H19 | 120.1° | 120.0° |
| O1 | C2 | C1 | N | 176.8° | 65.0° |
| O1 | C2 | C1 | H8 | 63.2° | 175.0° |
| O1 | C2 | C1 | H9 | 56.7° | 55.0° |
| C2 | O1 | C3 | H16 | 58.9° | 60.0° |
| C2 | O1 | C3 | H17 | 61.1° | 60.0° |
| O1 | C2 | H18 | H19 | 119.5° | 120.0° |
| C2 | C1 | N | H8 | 120.0° | 120.0° |
| C2 | C1 | N | H9 | 120.1° | 120.0° |
| C2 | C1 | N | C | 91.5° | 180.0° |
| C2 | C1 | H8 | H9 | 119.8° | 119.9° |
| C1 | C2 | H18 | H19 | 119.5° | 120.1° |
| C2 | C1 | N | H20 | 88.5° | 0.0° |
| C1 | N | C | O | 5.8° | 0.0° |
| C1 | N | C | H20 | 180.0° | 179.9° |
| C1 | N | C | C11 | 177.1° | 180.0° |
| N | C1 | H8 | H9 | 119.8° | 120.0° |
| N | C1 | C2 | H18 | 56.6° | 55.0° |
| N | C1 | C2 | H19 | 63.1° | 175.0° |
| O | C | N | C11 | 177.1° | 180.0° |
| O | C | C11 | C34 | 158.3° | 180.0° |
| O | C | C11 | C12 | 21.5° | 0.2° |
| O | C | N | H20 | 174.2° | 180.0° |
| N | C | C11 | C34 | 24.5° | 0.0° |
| N | C | C11 | C12 | 155.7° | 179.8° |
| C | N | C1 | H8 | 28.5° | 60.1° |
| C | N | C1 | H9 | 148.4° | 60.0° |
| C | C11 | C34 | C12 | 179.8° | 179.8° |
| C | C11 | C34 | C33 | 179.4° | 179.8° |
| C | C11 | C12 | C13 | 178.6° | 179.9° |
| C11 | C | N | H20 | 2.9° | 0.1° |
| C | C11 | C12 | H21 | 1.4° | 0.0° |
| C | C11 | C34 | H41 | 0.6° | 0.1° |
| C11 | C34 | C33 | H41 | 180.0° | 179.9° |
| C34 | C11 | C12 | C13 | 1.6° | 0.1° |
| C11 | C34 | C33 | C31 | 0.2° | 0.4° |
| C34 | C11 | C12 | H21 | 178.4° | 179.8° |
| C11 | C34 | C33 | H40 | 179.8° | 179.8° |
| C12 | C11 | C34 | C33 | 0.8° | 0.4° |
| C11 | C12 | C13 | H21 | 180.0° | 179.9° |
| C11 | C12 | C13 | C31 | 1.3° | 0.1° |
| C11 | C12 | C13 | C14 | 179.2° | 180.0° |
| C12 | C11 | C34 | H41 | 179.2° | 179.7° |
| C34 | C33 | C31 | H40 | 180.0° | 179.8° |
| C34 | C33 | C31 | C13 | 0.5° | 0.2° |
| C34 | C33 | C31 | C32 | 178.9° | 179.7° |
| C12 | C13 | C31 | C33 | 0.3° | 0.1° |
| C12 | C13 | C31 | C14 | 179.5° | 179.9° |
| C12 | C13 | C31 | C32 | 178.1° | 180.0° |
| C12 | C13 | C14 | C20 | 107.9° | 75.1° |
| C12 | C13 | C14 | C15 | 65.0° | 104.9° |
| C33 | C31 | C13 | C32 | 178.3° | 179.9° |
| C33 | C31 | C13 | C14 | 179.8° | 180.0° |
| C33 | C31 | C32 | O7 | 46.6° | 179.9° |
| C33 | C31 | C32 | O6 | 133.4° | 0.0° |
| C31 | C33 | C34 | H41 | 179.8° | 179.7° |
| C31 | C13 | C14 | C20 | 71.5° | 105.0° |
| C31 | C13 | C14 | C15 | 115.6° | 75.0° |
| C13 | C31 | C32 | O7 | 131.8° | 0.0° |
| C13 | C31 | C32 | O6 | 48.2° | 179.9° |
| C31 | C13 | C12 | H21 | 178.7° | 180.0° |
| C13 | C31 | C33 | H40 | 179.5° | 180.0° |
| C13 | C14 | C20 | C21 | 7.1° | 0.0° |
| C14 | C13 | C31 | C32 | 1.4° | 0.1° |
| C13 | C14 | C20 | C15 | 173.1° | 180.0° |
| C13 | C14 | C20 | C19 | 171.1° | 180.0° |
| C13 | C14 | C15 | C16 | 5.1° | 0.0° |
| C13 | C14 | C15 | C18 | 170.9° | 179.9° |
| C14 | C13 | C12 | H21 | 0.8° | 0.0° |
| C21 | C22 | C23 | H25 | 180.0° | 180.0° |
| C22 | C21 | C20 | H24 | 180.0° | 179.9° |
| C21 | C22 | C23 | N2 | 179.9° | 180.0° |
| C21 | C22 | C23 | C26 | 0.3° | 0.1° |
| C22 | C21 | C20 | C14 | 177.2° | 179.9° |
| C22 | C21 | C20 | C19 | 1.1° | 0.0° |
| C23 | C22 | C21 | C20 | 0.2° | 0.0° |
| C22 | C23 | N2 | C25 | 20.3° | 0.0° |
| C22 | C23 | N2 | C26 | 179.6° | 179.9° |
| C22 | C23 | N2 | C24 | 179.0° | 180.0° |
| C22 | C23 | C26 | C19 | 0.1° | 0.1° |
| C23 | C22 | C21 | H24 | 179.7° | 179.9° |
| C22 | C23 | C26 | H32 | 179.9° | 179.9° |
| C21 | C20 | C14 | C19 | 178.3° | 179.9° |
| C21 | C20 | C14 | C15 | 179.8° | 179.9° |
| C21 | C20 | C19 | C26 | 1.5° | 0.0° |
| C21 | C20 | C19 | O5 | 179.2° | 180.0° |
| C20 | C21 | C22 | H25 | 179.8° | 180.0° |
| C25 | N2 | C23 | C24 | 160.7° | 180.0° |
| C25 | N2 | C23 | C26 | 159.3° | 179.9° |
| C25 | N2 | C24 | H26 | 180.0° | 0.0° |
| C25 | N2 | C24 | H27 | 60.0° | 120.0° |
| C25 | N2 | C24 | H28 | 60.0° | 120.0° |
| N2 | C25 | H29 | H30 | 120.0° | 120.0° |
| N2 | C25 | H29 | H31 | 120.0° | 120.0° |
| N2 | C25 | H30 | H31 | 120.0° | 120.0° |
| N2 | C23 | C26 | C19 | 179.5° | 180.0° |
| N2 | C23 | C22 | H25 | 0.1° | 0.0° |
| C23 | N2 | C24 | H26 | 18.3° | 180.0° |
| C23 | N2 | C24 | H27 | 138.4° | 60.0° |
| C23 | N2 | C24 | H28 | 101.7° | 60.0° |
| C23 | N2 | C25 | H29 | 180.0° | 90.0° |
| C23 | N2 | C25 | H30 | 60.0° | 150.0° |
| C23 | N2 | C25 | H31 | 60.0° | 30.0° |
| N2 | C23 | C26 | H32 | 0.5° | 0.0° |
| C24 | N2 | C23 | C26 | 1.4° | 0.1° |
| N2 | C24 | H26 | H27 | 120.0° | 120.0° |
| N2 | C24 | H26 | H28 | 120.0° | 120.0° |
| N2 | C24 | H27 | H28 | 120.0° | 120.0° |
| C24 | N2 | C25 | H29 | 18.4° | 90.0° |
| C24 | N2 | C25 | H30 | 138.4° | 30.0° |
| C24 | N2 | C25 | H31 | 101.6° | 150.0° |
| C23 | C26 | C19 | C20 | 1.0° | 0.1° |
| C23 | C26 | C19 | H32 | 180.0° | 179.9° |
| C23 | C26 | C19 | O5 | 178.8° | 179.9° |
| C26 | C23 | C22 | H25 | 179.7° | 179.9° |
| C31 | C32 | O7 | O6 | 180.0° | 180.0° |
| C32 | C31 | C33 | H40 | 1.1° | 0.1° |
| C31 | C32 | O6 | H42 | 180.0° | 180.0° |
| C14 | C20 | C19 | C26 | 176.9° | 180.0° |
| C20 | C14 | C15 | C16 | 177.9° | 180.0° |
| C14 | C20 | C19 | O5 | 0.8° | 0.0° |
| C20 | C14 | C15 | C18 | 2.0° | 0.1° |
| C14 | C20 | C21 | H24 | 2.9° | 0.0° |
| C15 | C14 | C20 | C19 | 1.9° | 0.0° |
| C14 | C15 | C16 | C18 | 176.0° | 180.0° |
| C14 | C15 | C16 | C17 | 173.8° | 180.0° |
| C14 | C15 | C18 | O5 | 0.9° | 0.1° |
| C14 | C15 | C18 | C27 | 175.2° | 180.0° |
| C14 | C15 | C16 | H22 | 6.2° | 0.0° |
| C20 | C19 | C26 | O5 | 177.8° | 180.0° |
| C20 | C19 | O5 | C18 | 0.3° | 0.0° |
| C19 | C20 | C21 | H24 | 178.9° | 180.0° |
| C20 | C19 | C26 | H32 | 179.0° | 180.0° |
| C26 | C19 | O5 | C18 | 178.1° | 180.0° |
| C15 | C16 | C17 | H22 | 180.0° | 180.0° |
| C15 | C16 | C17 | C28 | 1.6° | 0.0° |
| C16 | C15 | C18 | O5 | 177.0° | 180.0° |
| C16 | C15 | C18 | C27 | 0.8° | 0.0° |
| C15 | C16 | C17 | H23 | 178.4° | 180.0° |
| C17 | C16 | C15 | C18 | 2.2° | 0.0° |
| C16 | C17 | C28 | H23 | 180.0° | 180.0° |
| C16 | C17 | C28 | C27 | 0.4° | 0.0° |
| C16 | C17 | C28 | N3 | 177.4° | 180.0° |
| C19 | O5 | C18 | C15 | 0.2° | 0.0° |
| C19 | O5 | C18 | C27 | 176.6° | 179.9° |
| O5 | C19 | C26 | H32 | 1.2° | 0.0° |
| C15 | C18 | O5 | C27 | 176.3° | 179.9° |
| C15 | C18 | C27 | C28 | 1.1° | 0.0° |
| C18 | C15 | C16 | H22 | 177.8° | 180.0° |
| C15 | C18 | C27 | H33 | 178.9° | 179.9° |
| C17 | C28 | C27 | C18 | 1.7° | 0.0° |
| C17 | C28 | C27 | N3 | 177.7° | 180.0° |
| C17 | C28 | N3 | C30 | 13.7° | 0.1° |
| C17 | C28 | N3 | C29 | 176.0° | 180.0° |
| C28 | C17 | C16 | H22 | 178.4° | 180.0° |
| C17 | C28 | C27 | H33 | 178.3° | 179.9° |
| O5 | C18 | C27 | C28 | 175.3° | 180.0° |
| O5 | C18 | C27 | H33 | 4.7° | 0.0° |
| C18 | C27 | C28 | H33 | 180.0° | 179.9° |
| C18 | C27 | C28 | N3 | 176.0° | 180.0° |
| C27 | C28 | N3 | C30 | 168.6° | 180.0° |
| C27 | C28 | N3 | C29 | 6.3° | 0.0° |
| C27 | C28 | C17 | H23 | 179.6° | 180.0° |
| C28 | N3 | C30 | C29 | 162.7° | 180.0° |
| N3 | C28 | C17 | H23 | 2.6° | 0.0° |
| N3 | C28 | C27 | H33 | 3.9° | 0.1° |
| C28 | N3 | C29 | H34 | 180.0° | 180.0° |
| C28 | N3 | C29 | H35 | 60.0° | 60.0° |
| C28 | N3 | C29 | H36 | 60.0° | 60.0° |
| C28 | N3 | C30 | H37 | 180.0° | 89.9° |
| C28 | N3 | C30 | H38 | 60.0° | 30.0° |
| C28 | N3 | C30 | H39 | 60.0° | 150.0° |
| O7 | C32 | O6 | H42 | 0.0° | 0.0° |
| C30 | N3 | C29 | H34 | 17.4° | 0.0° |
| C30 | N3 | C29 | H35 | 137.5° | 120.1° |
| C30 | N3 | C29 | H36 | 102.6° | 120.0° |
| N3 | C30 | H37 | H38 | 120.0° | 120.0° |
| N3 | C30 | H37 | H39 | 120.0° | 120.0° |
| N3 | C30 | H38 | H39 | 120.0° | 120.0° |
| N3 | C29 | H34 | H35 | 120.0° | 120.0° |
| N3 | C29 | H34 | H36 | 120.0° | 119.9° |
| N3 | C29 | H35 | H36 | 119.9° | 119.9° |
| C29 | N3 | C30 | H37 | 17.4° | 90.0° |
| C29 | N3 | C30 | H38 | 102.7° | 150.0° |
| C29 | N3 | C30 | H39 | 137.3° | 30.0° |
| H1 | N1 | C9 | H6 | 113.9° | 105.0° |
| H1 | N1 | C9 | H7 | 6.2° | 135.0° |
| H2 | C7 | C8 | H4 | 174.6° | 60.0° |
| H2 | C7 | C8 | H5 | 66.2° | 180.0° |
| H2 | C7 | C6 | H12 | 157.9° | 179.9° |
| H2 | C7 | C6 | H13 | 82.4° | 60.0° |
| H3 | C7 | C8 | H4 | 55.6° | 180.0° |
| H3 | C7 | C8 | H5 | 174.8° | 60.0° |
| H3 | C7 | C6 | H12 | 38.9° | 60.0° |
| H3 | C7 | C6 | H13 | 158.6° | 180.0° |
| H4 | C8 | C9 | H6 | 178.7° | 60.0° |
| H4 | C8 | C9 | H7 | 58.6° | 180.0° |
| H5 | C8 | C9 | H6 | 62.2° | 179.9° |
| H5 | C8 | C9 | H7 | 177.8° | 60.0° |
| H8 | C1 | C2 | H18 | 176.6° | 65.0° |
| H8 | C1 | C2 | H19 | 56.9° | 55.0° |
| H8 | C1 | N | H20 | 151.4° | 120.0° |
| H9 | C1 | C2 | H18 | 63.5° | 175.0° |
| H9 | C1 | C2 | H19 | 176.8° | 65.0° |
| H9 | C1 | N | H20 | 31.5° | 120.0° |
| H10 | C5 | C6 | H12 | 48.3° | 180.0° |
| H10 | C5 | C6 | H13 | 168.0° | 60.0° |
| H11 | C5 | C6 | H12 | 71.3° | 60.0° |
| H11 | C5 | C6 | H13 | 48.4° | 180.0° |
| H14 | C4 | C3 | H16 | 66.1° | 65.0° |
| H14 | C4 | C3 | H17 | 174.0° | 55.0° |
| H15 | C4 | C3 | H16 | 53.7° | 175.0° |
| H15 | C4 | C3 | H17 | 66.2° | 65.0° |
| H22 | C16 | C17 | H23 | 1.6° | 0.0° |
| H24 | C21 | C22 | H25 | 0.3° | 0.0° |
| H26 | C24 | H27 | H28 | 120.0° | 120.0° |
| H29 | C25 | H30 | H31 | 120.0° | 120.0° |
| H34 | C29 | H35 | H36 | 120.0° | 120.0° |
| H37 | C30 | H38 | H39 | 120.0° | 120.0° |
| H40 | C33 | C34 | H41 | 0.2° | 0.1° |
