0TQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | C25 | sing | 1.44Å | 1.45Å | |
| O6 | C1 | sing | 1.45Å | 1.43Å | |
| C25 | O7 | sing | 1.43Å | 1.44Å | |
| C25 | C2 | sing | 1.55Å | 1.51Å | |
| C1 | C4 | sing | 1.54Å | 1.52Å | |
| O7 | C27 | sing | 1.44Å | 1.42Å | |
| C2 | C4 | sing | 1.54Å | 1.51Å | |
| C2 | C26 | sing | 1.55Å | 1.53Å | |
| C4 | O1 | sing | 1.45Å | 1.42Å | |
| C27 | C26 | sing | 1.55Å | 1.51Å | |
| O1 | C3 | sing | 1.35Å | 1.44Å | |
| C3 | O2 | doub | 1.22Å | 1.22Å | |
| C3 | N1 | sing | 1.35Å | 1.35Å | |
| C11 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C5 | sing | 1.47Å | 1.43Å | |
| C13 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.51Å | 1.52Å | |
| C5 | C7 | sing | 1.53Å | 1.55Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C23 | C16 | sing | 1.53Å | 1.52Å | |
| O3 | C6 | sing | 1.43Å | 1.42Å | |
| C6 | C14 | sing | 1.53Å | 1.51Å | |
| C16 | C24 | sing | 1.53Å | 1.51Å | |
| C16 | C15 | sing | 1.53Å | 1.52Å | |
| C14 | N2 | sing | 1.47Å | 1.48Å | |
| C15 | N2 | sing | 1.46Å | 1.48Å | |
| N2 | S1 | sing | 1.66Å | 1.56Å | |
| O4 | S1 | doub | 1.42Å | 1.45Å | |
| O5 | S1 | doub | 1.42Å | 1.41Å | |
| S1 | C28 | sing | 1.76Å | 1.57Å | |
| C28 | C29 | doub | 1.38Å | 1.37Å | Aromatic |
| C28 | C33 | sing | 1.38Å | 1.39Å | Aromatic |
| C29 | C30 | sing | 1.38Å | 1.37Å | Aromatic |
| C33 | C32 | doub | 1.39Å | 1.38Å | Aromatic |
| C30 | C31 | doub | 1.39Å | 1.37Å | Aromatic |
| C32 | C31 | sing | 1.40Å | 1.41Å | Aromatic |
| C32 | C35 | sing | 1.48Å | 1.47Å | |
| C37 | C36 | sing | 1.51Å | 1.48Å | |
| C31 | N3 | sing | 1.39Å | 1.36Å | |
| C35 | C36 | doub | 1.36Å | 1.49Å | |
| C35 | C34 | sing | 1.47Å | 1.45Å | |
| C36 | N4 | sing | 1.36Å | 1.35Å | |
| N3 | C34 | sing | 1.34Å | 1.32Å | |
| C34 | O8 | doub | 1.22Å | 1.26Å | |
| N4 | C38 | sing | 1.46Å | 1.44Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C37 | H2 | sing | 1.09Å | 1.10Å | |
| C37 | H3 | sing | 1.09Å | 1.10Å | |
| C37 | H4 | sing | 1.09Å | 1.10Å | |
| N4 | H5 | sing | 0.97Å | 1.00Å | |
| C38 | H6 | sing | 1.09Å | 1.10Å | |
| C38 | H7 | sing | 1.09Å | 1.10Å | |
| C38 | H8 | sing | 1.09Å | 1.10Å | |
| C30 | H9 | sing | 1.08Å | 1.08Å | |
| C29 | H10 | sing | 1.08Å | 1.08Å | |
| C33 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C24 | H15 | sing | 1.09Å | 1.10Å | |
| C24 | H16 | sing | 1.09Å | 1.10Å | |
| C24 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.09Å | 1.10Å | |
| C23 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| C6 | H23 | sing | 1.09Å | 1.10Å | |
| O3 | H24 | sing | 0.97Å | 0.95Å | |
| C5 | H25 | sing | 1.09Å | 1.10Å | |
| C7 | H26 | sing | 1.09Å | 1.10Å | |
| C7 | H27 | sing | 1.09Å | 1.10Å | |
| C10 | H28 | sing | 1.08Å | 1.08Å | |
| C12 | H29 | sing | 1.08Å | 1.08Å | |
| C13 | H30 | sing | 1.08Å | 1.08Å | |
| C11 | H31 | sing | 1.08Å | 1.08Å | |
| C9 | H32 | sing | 1.08Å | 1.08Å | |
| N1 | H33 | sing | 0.97Å | 1.00Å | |
| C4 | H34 | sing | 1.09Å | 1.10Å | |
| C2 | H35 | sing | 1.09Å | 1.10Å | |
| C26 | H36 | sing | 1.09Å | 1.10Å | |
| C26 | H37 | sing | 1.09Å | 1.10Å | |
| C27 | H38 | sing | 1.09Å | 1.10Å | |
| C27 | H39 | sing | 1.09Å | 1.10Å | |
| C25 | H40 | sing | 1.09Å | 1.10Å | |
| C1 | H41 | sing | 1.09Å | 1.10Å | |
| C1 | H42 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C25 | O6 | C1 | 110.8° | 106.1° |
| O6 | C25 | O7 | 116.4° | 108.4° |
| O6 | C25 | C2 | 106.2° | 104.9° |
| O6 | C25 | H40 | 110.3° | 112.5° |
| O6 | C1 | C4 | 106.6° | 104.6° |
| O6 | C1 | H41 | 110.2° | 110.3° |
| O6 | C1 | H42 | 110.2° | 110.4° |
| O7 | C25 | C2 | 103.6° | 107.1° |
| C25 | O7 | C27 | 107.4° | 110.2° |
| O7 | C25 | H40 | 110.4° | 111.7° |
| C25 | C2 | C4 | 104.3° | 104.4° |
| C25 | C2 | C26 | 105.6° | 102.2° |
| C25 | C2 | H35 | 111.5° | 114.1° |
| C2 | C25 | H40 | 109.5° | 111.8° |
| C1 | C4 | C2 | 104.7° | 104.2° |
| C1 | C4 | O1 | 105.5° | 110.5° |
| C1 | C4 | H34 | 113.2° | 110.5° |
| C4 | C1 | H41 | 110.2° | 110.5° |
| C4 | C1 | H42 | 110.2° | 110.4° |
| O7 | C27 | C26 | 104.2° | 105.2° |
| O7 | C27 | H38 | 110.7° | 110.3° |
| O7 | C27 | H39 | 110.8° | 110.4° |
| C4 | C2 | C26 | 112.4° | 109.0° |
| C2 | C4 | O1 | 104.1° | 110.5° |
| C2 | C4 | H34 | 113.3° | 110.5° |
| C4 | C2 | H35 | 111.4° | 113.1° |
| C2 | C26 | C27 | 104.2° | 100.9° |
| C26 | C2 | H35 | 111.2° | 113.1° |
| C2 | C26 | H36 | 110.8° | 111.1° |
| C2 | C26 | H37 | 110.8° | 111.1° |
| C4 | O1 | C3 | 120.7° | 117.0° |
| O1 | C4 | H34 | 114.9° | 110.5° |
| C27 | C26 | H36 | 110.8° | 111.1° |
| C27 | C26 | H37 | 110.8° | 111.1° |
| C26 | C27 | H38 | 110.8° | 110.3° |
| C26 | C27 | H39 | 110.7° | 110.3° |
| O1 | C3 | O2 | 121.4° | 120.0° |
| O1 | C3 | N1 | 114.0° | 120.0° |
| O2 | C3 | N1 | 124.6° | 120.0° |
| C3 | N1 | C5 | 121.0° | 120.0° |
| C3 | N1 | H33 | 119.5° | 120.0° |
| C13 | C11 | C9 | 120.8° | 120.0° |
| C11 | C13 | C12 | 116.5° | 120.0° |
| C11 | C13 | H30 | 121.7° | 120.0° |
| C13 | C11 | H31 | 119.6° | 120.0° |
| C11 | C9 | C8 | 121.2° | 120.0° |
| C9 | C11 | H31 | 119.6° | 120.0° |
| C11 | C9 | H32 | 119.4° | 120.1° |
| N1 | C5 | C7 | 111.4° | 109.4° |
| N1 | C5 | C6 | 100.5° | 109.5° |
| N1 | C5 | H25 | 110.3° | 109.5° |
| C5 | N1 | H33 | 119.5° | 120.0° |
| C13 | C12 | C10 | 124.0° | 120.0° |
| C13 | C12 | H29 | 118.0° | 120.0° |
| C12 | C13 | H30 | 121.7° | 120.0° |
| C9 | C8 | C10 | 119.1° | 120.0° |
| C9 | C8 | C7 | 121.5° | 120.0° |
| C8 | C9 | H32 | 119.4° | 120.0° |
| C12 | C10 | C8 | 118.3° | 120.0° |
| C12 | C10 | H28 | 120.9° | 120.0° |
| C10 | C12 | H29 | 118.0° | 120.0° |
| C10 | C8 | C7 | 119.4° | 120.0° |
| C8 | C10 | H28 | 120.9° | 120.0° |
| C8 | C7 | C5 | 110.4° | 109.4° |
| C8 | C7 | H26 | 109.2° | 109.5° |
| C8 | C7 | H27 | 109.2° | 109.5° |
| C7 | C5 | C6 | 116.4° | 109.4° |
| C7 | C5 | H25 | 108.7° | 109.5° |
| C5 | C7 | H26 | 109.2° | 109.5° |
| C5 | C7 | H27 | 109.2° | 109.4° |
| C5 | C6 | O3 | 105.0° | 109.5° |
| C5 | C6 | C14 | 114.6° | 109.5° |
| C5 | C6 | H23 | 109.5° | 109.5° |
| C6 | C5 | H25 | 109.2° | 109.5° |
| C23 | C16 | C24 | 108.7° | 109.5° |
| C23 | C16 | C15 | 105.3° | 109.5° |
| C23 | C16 | H14 | 112.1° | 109.5° |
| C16 | C23 | H18 | 109.5° | 109.5° |
| C16 | C23 | H19 | 109.5° | 109.4° |
| C16 | C23 | H20 | 109.5° | 109.5° |
| O3 | C6 | C14 | 107.0° | 109.5° |
| O3 | C6 | H23 | 110.9° | 109.5° |
| C6 | O3 | H24 | 109.5° | 114.0° |
| C6 | C14 | N2 | 116.9° | 109.5° |
| C6 | C14 | H21 | 107.6° | 109.5° |
| C6 | C14 | H22 | 107.6° | 109.5° |
| C14 | C6 | H23 | 109.7° | 109.4° |
| C24 | C16 | C15 | 105.9° | 109.5° |
| C24 | C16 | H14 | 112.2° | 109.5° |
| C16 | C24 | H15 | 109.5° | 109.5° |
| C16 | C24 | H16 | 109.5° | 109.4° |
| C16 | C24 | H17 | 109.4° | 109.5° |
| C16 | C15 | N2 | 110.3° | 109.5° |
| C16 | C15 | H12 | 109.3° | 109.5° |
| C16 | C15 | H13 | 109.3° | 109.4° |
| C15 | C16 | H14 | 112.1° | 109.5° |
| C14 | N2 | C15 | 117.7° | 120.0° |
| C14 | N2 | S1 | 120.4° | 120.0° |
| N2 | C14 | H21 | 107.6° | 109.5° |
| N2 | C14 | H22 | 107.6° | 109.4° |
| C15 | N2 | S1 | 120.6° | 120.0° |
| N2 | C15 | H12 | 109.2° | 109.5° |
| N2 | C15 | H13 | 109.3° | 109.5° |
| N2 | S1 | O4 | 112.2° | 106.4° |
| N2 | S1 | O5 | 113.8° | 106.4° |
| N2 | S1 | C28 | 100.9° | 107.2° |
| O4 | S1 | O5 | 111.0° | 123.2° |
| O4 | S1 | C28 | 111.5° | 106.4° |
| O5 | S1 | C28 | 106.9° | 106.4° |
| S1 | C28 | C29 | 118.6° | 119.9° |
| S1 | C28 | C33 | 120.1° | 119.9° |
| C29 | C28 | C33 | 121.2° | 120.1° |
| C28 | C29 | C30 | 120.0° | 120.6° |
| C28 | C29 | H10 | 120.0° | 119.7° |
| C28 | C33 | C32 | 118.0° | 119.7° |
| C28 | C33 | H11 | 121.0° | 120.2° |
| C29 | C30 | C31 | 121.3° | 120.1° |
| C29 | C30 | H9 | 119.3° | 119.9° |
| C30 | C29 | H10 | 120.0° | 119.7° |
| C33 | C32 | C31 | 121.5° | 120.4° |
| C33 | C32 | C35 | 133.9° | 133.3° |
| C32 | C33 | H11 | 121.0° | 120.1° |
| C30 | C31 | C32 | 117.9° | 119.1° |
| C30 | C31 | N3 | 128.6° | 131.8° |
| C31 | C30 | H9 | 119.3° | 119.9° |
| C31 | C32 | C35 | 104.6° | 106.4° |
| C32 | C31 | N3 | 113.4° | 109.1° |
| C32 | C35 | C36 | 135.2° | 127.5° |
| C32 | C35 | C34 | 102.1° | 105.0° |
| C37 | C36 | C35 | 122.7° | 120.0° |
| C37 | C36 | N4 | 119.7° | 120.0° |
| C36 | C37 | H2 | 109.5° | 109.5° |
| C36 | C37 | H3 | 109.5° | 109.5° |
| C36 | C37 | H4 | 109.5° | 109.5° |
| C31 | N3 | C34 | 105.4° | 111.4° |
| C31 | N3 | H1 | 127.3° | 124.2° |
| C36 | C35 | C34 | 122.7° | 127.5° |
| C35 | C36 | N4 | 117.6° | 120.0° |
| C35 | C34 | N3 | 114.4° | 108.1° |
| C35 | C34 | O8 | 118.2° | 126.0° |
| C36 | N4 | C38 | 123.5° | 120.0° |
| C36 | N4 | H5 | 105.8° | 120.0° |
| N3 | C34 | O8 | 127.4° | 125.9° |
| C34 | N3 | H1 | 127.3° | 124.3° |
| C38 | N4 | H5 | 105.9° | 119.9° |
| N4 | C38 | H6 | 109.5° | 109.5° |
| N4 | C38 | H7 | 109.4° | 109.5° |
| N4 | C38 | H8 | 109.5° | 109.4° |
| H2 | C37 | H3 | 109.4° | 109.5° |
| H2 | C37 | H4 | 109.5° | 109.5° |
| H3 | C37 | H4 | 109.5° | 109.4° |
| H6 | C38 | H7 | 109.5° | 109.5° |
| H6 | C38 | H8 | 109.4° | 109.4° |
| H7 | C38 | H8 | 109.5° | 109.5° |
| H12 | C15 | H13 | 109.5° | 109.4° |
| H15 | C24 | H16 | 109.4° | 109.5° |
| H15 | C24 | H17 | 109.5° | 109.5° |
| H16 | C24 | H17 | 109.5° | 109.5° |
| H18 | C23 | H19 | 109.5° | 109.5° |
| H18 | C23 | H20 | 109.5° | 109.5° |
| H19 | C23 | H20 | 109.5° | 109.5° |
| H21 | C14 | H22 | 109.5° | 109.5° |
| H26 | C7 | H27 | 109.5° | 109.5° |
| H36 | C26 | H37 | 109.4° | 111.0° |
| H38 | C27 | H39 | 109.5° | 110.2° |
| H41 | C1 | H42 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C25 | O7 | C2 | 116.1° | 112.8° |
| O6 | C25 | O7 | H40 | 126.7° | 124.5° |
| O6 | C25 | C2 | H40 | 119.1° | 122.2° |
| C25 | O6 | C1 | C4 | 3.3° | 40.1° |
| O6 | C25 | O7 | C27 | 153.6° | 114.0° |
| O6 | C25 | C2 | C4 | 25.0° | 20.3° |
| O6 | C25 | C2 | C26 | 143.7° | 93.2° |
| O6 | C25 | C2 | H35 | 95.4° | 144.3° |
| C25 | O6 | C1 | H41 | 122.9° | 78.7° |
| C25 | O6 | C1 | H42 | 116.2° | 158.9° |
| C1 | O6 | C25 | O7 | 100.9° | 152.1° |
| C1 | O6 | C25 | C2 | 13.7° | 37.9° |
| O6 | C1 | C4 | H41 | 119.5° | 118.7° |
| O6 | C1 | C4 | H42 | 119.6° | 118.7° |
| O6 | C1 | C4 | C2 | 18.9° | 25.6° |
| O6 | C1 | C4 | O1 | 90.6° | 93.1° |
| O6 | C1 | C4 | H34 | 142.8° | 144.3° |
| C1 | O6 | C25 | H40 | 132.3° | 83.8° |
| O6 | C1 | H41 | H42 | 121.3° | 122.3° |
| O7 | C25 | C2 | H40 | 117.8° | 122.7° |
| O7 | C25 | C2 | C4 | 98.1° | 135.4° |
| O7 | C25 | C2 | C26 | 20.5° | 21.9° |
| C25 | O7 | C27 | C26 | 39.0° | 24.2° |
| O7 | C25 | C2 | H35 | 141.5° | 100.6° |
| C25 | O7 | C27 | H38 | 80.2° | 143.1° |
| C25 | O7 | C27 | H39 | 158.1° | 94.8° |
| C25 | C2 | C4 | C1 | 26.6° | 3.2° |
| C2 | C25 | O7 | C27 | 37.5° | 1.3° |
| C25 | C2 | C4 | C26 | 114.0° | 108.6° |
| C25 | C2 | C4 | H35 | 120.5° | 124.6° |
| C25 | C2 | C26 | H35 | 121.2° | 123.1° |
| C25 | C2 | C4 | O1 | 83.9° | 115.6° |
| C25 | C2 | C26 | C27 | 1.9° | 34.5° |
| C25 | C2 | C4 | H34 | 150.5° | 121.8° |
| C25 | C2 | C26 | H36 | 117.3° | 83.4° |
| C25 | C2 | C26 | H37 | 121.1° | 152.5° |
| C1 | C4 | C2 | O1 | 110.6° | 118.7° |
| C1 | C4 | C2 | H34 | 123.9° | 118.7° |
| C1 | C4 | C2 | C26 | 140.6° | 111.8° |
| C1 | C4 | O1 | H34 | 125.5° | 122.5° |
| C1 | C4 | O1 | C3 | 133.2° | 93.3° |
| C1 | C4 | C2 | H35 | 93.8° | 121.4° |
| C4 | C1 | H41 | H42 | 121.3° | 122.5° |
| O7 | C27 | C26 | C2 | 24.0° | 36.7° |
| O7 | C27 | C26 | H38 | 119.2° | 119.0° |
| O7 | C27 | C26 | H39 | 119.2° | 119.1° |
| O7 | C27 | C26 | H36 | 95.1° | 81.3° |
| O7 | C27 | C26 | H37 | 143.2° | 154.6° |
| O7 | C27 | H38 | H39 | 122.4° | 122.2° |
| C27 | O7 | C25 | H40 | 79.7° | 121.5° |
| C4 | C2 | C26 | H35 | 125.7° | 126.8° |
| C2 | C4 | O1 | H34 | 124.5° | 122.6° |
| C4 | C2 | C26 | C27 | 115.0° | 144.6° |
| C2 | C4 | O1 | C3 | 116.8° | 151.8° |
| C4 | C2 | C26 | H36 | 4.1° | 26.7° |
| C4 | C2 | C26 | H37 | 125.8° | 97.4° |
| C4 | C2 | C25 | H40 | 144.1° | 101.8° |
| C2 | C4 | C1 | H41 | 138.4° | 93.1° |
| C2 | C4 | C1 | H42 | 100.7° | 144.4° |
| C26 | C2 | C4 | O1 | 30.0° | 6.9° |
| C2 | C26 | C27 | H36 | 119.2° | 117.9° |
| C2 | C26 | C27 | H37 | 119.2° | 117.9° |
| C26 | C2 | C4 | H34 | 95.5° | 129.5° |
| C2 | C26 | H36 | H37 | 122.4° | 124.2° |
| C2 | C26 | C27 | H38 | 95.1° | 155.6° |
| C2 | C26 | C27 | H39 | 143.2° | 82.4° |
| C26 | C2 | C25 | H40 | 97.3° | 144.6° |
| C4 | O1 | C3 | O2 | 11.0° | 0.1° |
| C4 | O1 | C3 | N1 | 168.8° | 180.0° |
| O1 | C4 | C2 | H35 | 155.6° | 119.8° |
| O1 | C4 | C1 | H41 | 28.9° | 148.1° |
| O1 | C4 | C1 | H42 | 149.8° | 25.6° |
| C27 | C26 | C2 | H35 | 119.3° | 88.6° |
| C27 | C26 | H36 | H37 | 122.4° | 124.2° |
| C26 | C27 | H38 | H39 | 122.4° | 122.0° |
| O1 | C3 | O2 | N1 | 179.8° | 179.9° |
| O1 | C3 | N1 | C5 | 161.6° | 180.0° |
| O1 | C3 | N1 | H33 | 18.4° | 0.1° |
| C3 | O1 | C4 | H34 | 7.7° | 29.2° |
| O2 | C3 | N1 | C5 | 18.6° | 0.0° |
| O2 | C3 | N1 | H33 | 161.4° | 180.0° |
| C3 | N1 | C5 | H33 | 180.0° | 180.0° |
| C3 | N1 | C5 | C7 | 106.5° | 85.0° |
| C3 | N1 | C5 | C6 | 129.5° | 155.1° |
| C3 | N1 | C5 | H25 | 14.3° | 35.0° |
| C13 | C11 | C9 | H31 | 180.0° | 179.6° |
| C11 | C13 | C12 | H30 | 180.0° | 180.0° |
| C13 | C11 | C9 | C8 | 0.7° | 0.6° |
| C11 | C13 | C12 | C10 | 0.8° | 0.0° |
| C11 | C13 | C12 | H29 | 179.2° | 180.0° |
| C13 | C11 | C9 | H32 | 179.3° | 180.0° |
| C9 | C11 | C13 | C12 | 0.1° | 0.3° |
| C11 | C9 | C8 | H32 | 180.0° | 179.4° |
| C11 | C9 | C8 | C10 | 0.8° | 0.6° |
| C11 | C9 | C8 | C7 | 178.0° | 179.7° |
| C9 | C11 | C13 | H30 | 179.9° | 179.7° |
| N1 | C5 | C7 | C8 | 65.3° | 65.0° |
| N1 | C5 | C7 | C6 | 114.5° | 120.0° |
| N1 | C5 | C7 | H25 | 121.8° | 120.0° |
| N1 | C5 | C6 | H25 | 116.0° | 120.0° |
| N1 | C5 | C6 | O3 | 72.9° | 65.0° |
| N1 | C5 | C6 | C14 | 170.0° | 175.0° |
| N1 | C5 | C6 | H23 | 46.3° | 55.0° |
| N1 | C5 | C7 | H26 | 174.6° | 55.0° |
| N1 | C5 | C7 | H27 | 54.8° | 175.0° |
| C13 | C12 | C10 | H29 | 180.0° | 180.0° |
| C13 | C12 | C10 | C8 | 0.7° | 0.0° |
| C13 | C12 | C10 | H28 | 179.3° | 180.0° |
| C12 | C13 | C11 | H31 | 179.9° | 180.0° |
| C9 | C8 | C10 | C12 | 0.1° | 0.3° |
| C9 | C8 | C10 | C7 | 178.8° | 179.7° |
| C9 | C8 | C7 | C5 | 119.5° | 90.3° |
| C9 | C8 | C7 | H26 | 120.4° | 149.7° |
| C9 | C8 | C7 | H27 | 0.6° | 29.7° |
| C9 | C8 | C10 | H28 | 179.9° | 179.7° |
| C8 | C9 | C11 | H31 | 179.4° | 179.7° |
| C12 | C10 | C8 | H28 | 180.0° | 179.9° |
| C12 | C10 | C8 | C7 | 178.7° | 180.0° |
| C10 | C12 | C13 | H30 | 179.2° | 180.0° |
| C10 | C8 | C7 | C5 | 59.3° | 90.0° |
| C10 | C8 | C7 | H26 | 60.8° | 30.0° |
| C10 | C8 | C7 | H27 | 179.4° | 150.0° |
| C8 | C10 | C12 | H29 | 179.3° | 180.0° |
| C10 | C8 | C9 | H32 | 179.2° | 180.0° |
| C8 | C7 | C5 | H26 | 120.1° | 120.0° |
| C8 | C7 | C5 | H27 | 120.1° | 120.0° |
| C8 | C7 | C5 | C6 | 179.8° | 175.0° |
| C8 | C7 | C5 | H25 | 56.5° | 55.0° |
| C8 | C7 | H26 | H27 | 119.6° | 120.0° |
| C7 | C8 | C10 | H28 | 1.3° | 0.1° |
| C7 | C8 | C9 | H32 | 2.0° | 0.3° |
| C7 | C5 | C6 | H25 | 123.5° | 120.0° |
| C7 | C5 | C6 | O3 | 47.6° | 55.0° |
| C7 | C5 | C6 | C14 | 69.6° | 65.0° |
| C7 | C5 | C6 | H23 | 166.7° | 175.0° |
| C5 | C7 | H26 | H27 | 119.6° | 120.0° |
| C7 | C5 | N1 | H33 | 73.4° | 95.0° |
| C5 | C6 | O3 | C14 | 122.2° | 120.0° |
| C5 | C6 | O3 | H23 | 118.3° | 120.0° |
| C5 | C6 | C14 | H23 | 123.6° | 120.0° |
| C5 | C6 | C14 | N2 | 71.1° | 174.9° |
| C5 | C6 | C14 | H21 | 50.0° | 65.0° |
| C5 | C6 | C14 | H22 | 167.9° | 55.0° |
| C5 | C6 | O3 | H24 | 180.0° | 60.1° |
| C6 | C5 | C7 | H26 | 60.1° | 65.0° |
| C6 | C5 | C7 | H27 | 59.7° | 55.0° |
| C6 | C5 | N1 | H33 | 50.6° | 25.0° |
| C23 | C16 | C24 | C15 | 112.7° | 120.0° |
| C23 | C16 | C24 | H14 | 124.6° | 120.0° |
| C23 | C16 | C15 | H14 | 122.2° | 120.0° |
| C23 | C16 | C15 | N2 | 86.7° | 65.0° |
| C23 | C16 | C15 | H12 | 153.2° | 175.0° |
| C23 | C16 | C15 | H13 | 33.4° | 55.0° |
| C23 | C16 | C24 | H15 | 180.0° | 60.0° |
| C23 | C16 | C24 | H16 | 60.0° | 60.0° |
| C23 | C16 | C24 | H17 | 60.0° | 180.0° |
| C16 | C23 | H18 | H19 | 120.0° | 119.9° |
| C16 | C23 | H18 | H20 | 120.0° | 120.0° |
| C16 | C23 | H19 | H20 | 120.0° | 120.0° |
| O3 | C6 | C14 | H23 | 120.4° | 120.0° |
| O3 | C6 | C14 | N2 | 172.9° | 65.0° |
| O3 | C6 | C14 | H21 | 66.0° | 55.0° |
| O3 | C6 | C14 | H22 | 51.9° | 175.0° |
| O3 | C6 | C5 | H25 | 171.0° | 175.0° |
| C6 | C14 | N2 | H21 | 121.1° | 120.0° |
| C6 | C14 | N2 | H22 | 121.1° | 120.0° |
| C6 | C14 | N2 | C15 | 89.1° | 85.0° |
| C6 | C14 | N2 | S1 | 103.6° | 95.0° |
| C6 | C14 | H21 | H22 | 116.7° | 120.0° |
| C14 | C6 | O3 | H24 | 57.8° | 60.0° |
| C14 | C6 | C5 | H25 | 53.9° | 55.0° |
| C24 | C16 | C15 | H14 | 122.7° | 120.0° |
| C24 | C16 | C15 | N2 | 158.2° | 175.0° |
| C24 | C16 | C15 | H12 | 38.1° | 55.0° |
| C24 | C16 | C15 | H13 | 81.7° | 65.0° |
| C16 | C24 | H15 | H16 | 120.0° | 120.0° |
| C16 | C24 | H15 | H17 | 120.0° | 120.0° |
| C16 | C24 | H16 | H17 | 120.0° | 120.0° |
| C24 | C16 | C23 | H18 | 180.0° | 180.0° |
| C24 | C16 | C23 | H19 | 60.0° | 60.0° |
| C24 | C16 | C23 | H20 | 60.0° | 60.0° |
| C16 | C15 | N2 | C14 | 55.6° | 85.0° |
| C16 | C15 | N2 | H12 | 120.1° | 120.0° |
| C16 | C15 | N2 | H13 | 120.1° | 120.0° |
| C16 | C15 | N2 | S1 | 137.0° | 95.0° |
| C16 | C15 | H12 | H13 | 119.6° | 119.9° |
| C15 | C16 | C24 | H15 | 67.2° | 60.0° |
| C15 | C16 | C24 | H16 | 172.7° | 180.0° |
| C15 | C16 | C24 | H17 | 52.7° | 60.0° |
| C15 | C16 | C23 | H18 | 66.8° | 60.0° |
| C15 | C16 | C23 | H19 | 53.1° | 180.0° |
| C15 | C16 | C23 | H20 | 173.1° | 60.0° |
| C14 | N2 | C15 | S1 | 167.3° | 180.0° |
| C14 | N2 | S1 | O4 | 34.6° | 156.4° |
| C14 | N2 | S1 | O5 | 161.7° | 23.5° |
| C14 | N2 | S1 | C28 | 84.2° | 90.0° |
| C14 | N2 | C15 | H12 | 64.5° | 35.0° |
| C14 | N2 | C15 | H13 | 175.8° | 155.0° |
| N2 | C14 | H21 | H22 | 116.6° | 120.0° |
| N2 | C14 | C6 | H23 | 52.6° | 55.0° |
| C15 | N2 | S1 | O4 | 158.4° | 23.5° |
| C15 | N2 | S1 | O5 | 31.3° | 156.5° |
| C15 | N2 | S1 | C28 | 82.8° | 90.0° |
| N2 | C15 | H12 | H13 | 119.6° | 120.0° |
| N2 | C15 | C16 | H14 | 35.5° | 55.0° |
| C15 | N2 | C14 | H21 | 149.9° | 35.0° |
| C15 | N2 | C14 | H22 | 32.0° | 155.0° |
| N2 | S1 | O4 | O5 | 128.6° | 123.0° |
| N2 | S1 | O4 | C28 | 112.3° | 114.1° |
| N2 | S1 | O5 | C28 | 110.4° | 114.1° |
| N2 | S1 | C28 | C29 | 100.6° | 90.0° |
| N2 | S1 | C28 | C33 | 75.5° | 89.9° |
| S1 | N2 | C15 | H12 | 102.9° | 145.0° |
| S1 | N2 | C15 | H13 | 16.9° | 25.0° |
| S1 | N2 | C14 | H21 | 17.5° | 144.9° |
| S1 | N2 | C14 | H22 | 135.4° | 25.0° |
| O4 | S1 | O5 | C28 | 121.8° | 122.9° |
| O4 | S1 | C28 | C29 | 18.7° | 156.4° |
| O4 | S1 | C28 | C33 | 165.2° | 23.6° |
| O5 | S1 | C28 | C29 | 140.2° | 23.6° |
| O5 | S1 | C28 | C33 | 43.7° | 156.5° |
| S1 | C28 | C29 | C33 | 176.1° | 179.9° |
| S1 | C28 | C29 | C30 | 178.7° | 180.0° |
| S1 | C28 | C33 | C32 | 178.5° | 180.0° |
| S1 | C28 | C29 | H10 | 1.3° | 0.0° |
| S1 | C28 | C33 | H11 | 1.5° | 0.0° |
| C28 | C29 | C30 | H10 | 180.0° | 180.0° |
| C29 | C28 | C33 | C32 | 2.5° | 0.1° |
| C28 | C29 | C30 | C31 | 2.2° | 0.1° |
| C28 | C29 | C30 | H9 | 177.8° | 179.9° |
| C29 | C28 | C33 | H11 | 177.5° | 180.0° |
| C33 | C28 | C29 | C30 | 2.6° | 0.1° |
| C28 | C33 | C32 | H11 | 180.0° | 179.9° |
| C28 | C33 | C32 | C31 | 2.0° | 0.1° |
| C28 | C33 | C32 | C35 | 179.8° | 179.9° |
| C33 | C28 | C29 | H10 | 177.4° | 180.0° |
| C29 | C30 | C31 | H9 | 180.0° | 180.0° |
| C29 | C30 | C31 | C32 | 1.7° | 0.0° |
| C29 | C30 | C31 | N3 | 179.0° | 180.0° |
| C33 | C32 | C31 | C30 | 1.7° | 0.0° |
| C33 | C32 | C31 | C35 | 178.4° | 180.0° |
| C33 | C32 | C31 | N3 | 179.4° | 180.0° |
| C33 | C32 | C35 | C36 | 2.5° | 0.2° |
| C33 | C32 | C35 | C34 | 179.0° | 179.8° |
| C30 | C31 | C32 | N3 | 177.7° | 179.9° |
| C30 | C31 | C32 | C35 | 180.0° | 180.0° |
| C30 | C31 | N3 | C34 | 179.9° | 179.8° |
| C30 | C31 | N3 | H1 | 0.1° | 0.2° |
| C31 | C30 | C29 | H10 | 177.8° | 180.0° |
| C31 | C32 | C35 | C36 | 179.4° | 179.8° |
| C31 | C32 | C35 | C34 | 0.9° | 0.2° |
| C32 | C31 | N3 | C34 | 2.7° | 0.1° |
| C32 | C31 | N3 | H1 | 177.3° | 179.8° |
| C32 | C31 | C30 | H9 | 178.3° | 180.0° |
| C31 | C32 | C33 | H11 | 177.9° | 180.0° |
| C32 | C35 | C36 | C37 | 1.9° | 5.6° |
| C35 | C32 | C31 | N3 | 2.2° | 0.0° |
| C32 | C35 | C36 | C34 | 178.3° | 180.0° |
| C32 | C35 | C36 | N4 | 178.5° | 174.4° |
| C32 | C35 | C34 | N3 | 0.7° | 0.3° |
| C32 | C35 | C34 | O8 | 179.3° | 179.9° |
| C35 | C32 | C33 | H11 | 0.1° | 0.0° |
| C37 | C36 | C35 | N4 | 179.6° | 180.0° |
| C37 | C36 | C35 | C34 | 179.8° | 174.4° |
| C37 | C36 | N4 | C38 | 27.7° | 0.0° |
| C36 | C37 | H2 | H3 | 120.0° | 120.0° |
| C36 | C37 | H2 | H4 | 120.0° | 120.0° |
| C36 | C37 | H3 | H4 | 120.0° | 120.0° |
| C37 | C36 | N4 | H5 | 149.6° | 180.0° |
| C31 | N3 | C34 | C35 | 2.0° | 0.3° |
| C31 | N3 | C34 | H1 | 180.0° | 180.0° |
| C31 | N3 | C34 | O8 | 179.5° | 179.9° |
| N3 | C31 | C30 | H9 | 0.9° | 0.0° |
| C36 | C35 | C34 | N3 | 178.1° | 179.7° |
| C36 | C35 | C34 | O8 | 0.6° | 0.1° |
| C35 | C36 | N4 | C38 | 152.7° | 180.0° |
| C35 | C36 | C37 | H2 | 180.0° | 65.2° |
| C35 | C36 | C37 | H3 | 60.0° | 174.9° |
| C35 | C36 | C37 | H4 | 60.0° | 54.9° |
| C35 | C36 | N4 | H5 | 30.8° | 0.0° |
| C34 | C35 | C36 | N4 | 0.2° | 5.6° |
| C35 | C34 | N3 | O8 | 178.5° | 179.7° |
| C35 | C34 | N3 | H1 | 178.0° | 179.7° |
| C36 | N4 | C38 | H5 | 121.9° | 180.0° |
| N4 | C36 | C37 | H2 | 0.4° | 114.9° |
| N4 | C36 | C37 | H3 | 119.6° | 5.1° |
| N4 | C36 | C37 | H4 | 120.4° | 125.1° |
| C36 | N4 | C38 | H6 | 180.0° | 180.0° |
| C36 | N4 | C38 | H7 | 60.0° | 59.9° |
| C36 | N4 | C38 | H8 | 60.0° | 60.0° |
| O8 | C34 | N3 | H1 | 0.6° | 0.1° |
| N4 | C38 | H6 | H7 | 120.0° | 120.1° |
| N4 | C38 | H6 | H8 | 120.0° | 119.9° |
| N4 | C38 | H7 | H8 | 120.0° | 120.0° |
| H2 | C37 | H3 | H4 | 120.0° | 120.0° |
| H5 | N4 | C38 | H6 | 58.1° | 0.0° |
| H5 | N4 | C38 | H7 | 178.1° | 120.0° |
| H5 | N4 | C38 | H8 | 61.9° | 120.0° |
| H6 | C38 | H7 | H8 | 120.0° | 120.0° |
| H9 | C30 | C29 | H10 | 2.2° | 0.0° |
| H12 | C15 | C16 | H14 | 84.6° | 65.0° |
| H13 | C15 | C16 | H14 | 155.6° | 175.1° |
| H14 | C16 | C24 | H15 | 55.4° | 180.0° |
| H14 | C16 | C24 | H16 | 64.6° | 60.0° |
| H14 | C16 | C24 | H17 | 175.4° | 60.0° |
| H14 | C16 | C23 | H18 | 55.3° | 60.0° |
| H14 | C16 | C23 | H19 | 175.3° | 60.0° |
| H14 | C16 | C23 | H20 | 64.7° | 180.0° |
| H15 | C24 | H16 | H17 | 120.0° | 120.0° |
| H18 | C23 | H19 | H20 | 120.0° | 120.1° |
| H21 | C14 | C6 | H23 | 173.6° | 175.0° |
| H22 | C14 | C6 | H23 | 68.5° | 65.0° |
| H23 | C6 | O3 | H24 | 61.8° | 179.9° |
| H23 | C6 | C5 | H25 | 69.8° | 65.0° |
| H25 | C5 | C7 | H26 | 63.7° | 175.0° |
| H25 | C5 | C7 | H27 | 176.6° | 65.0° |
| H25 | C5 | N1 | H33 | 165.7° | 145.0° |
| H28 | C10 | C12 | H29 | 0.7° | 0.0° |
| H29 | C12 | C13 | H30 | 0.8° | 0.0° |
| H30 | C13 | C11 | H31 | 0.1° | 0.0° |
| H31 | C11 | C9 | H32 | 0.7° | 0.4° |
| H34 | C4 | C2 | H35 | 30.0° | 2.8° |
| H34 | C4 | C1 | H41 | 97.6° | 25.6° |
| H34 | C4 | C1 | H42 | 23.3° | 96.9° |
| H35 | C2 | C26 | H36 | 121.6° | 153.5° |
| H35 | C2 | C26 | H37 | 0.1° | 29.4° |
| H35 | C2 | C25 | H40 | 23.7° | 22.1° |
| H36 | C26 | C27 | H38 | 145.7° | 37.7° |
| H36 | C26 | C27 | H39 | 24.0° | 159.7° |
| H37 | C26 | C27 | H38 | 24.1° | 86.5° |
| H37 | C26 | C27 | H39 | 97.6° | 35.5° |
