X0J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| N1 | C13 | sing | 1.47Å | 1.48Å | |
| N1 | C14 | sing | 1.47Å | 1.45Å | |
| N1 | C17 | sing | 1.47Å | 1.49Å | |
| O1 | C24 | doub | 1.22Å | 1.23Å | |
| S1 | O2 | doub | 1.42Å | 1.43Å | |
| S1 | N3 | sing | 1.66Å | 1.52Å | |
| S1 | O3 | doub | 1.42Å | 1.44Å | |
| S1 | C25 | sing | 1.76Å | 1.61Å | |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| N2 | C15 | sing | 1.47Å | 1.45Å | |
| N2 | C16 | sing | 1.47Å | 1.46Å | |
| N2 | C18 | sing | 1.39Å | 1.39Å | |
| S2 | C36 | sing | 1.81Å | 1.78Å | |
| S2 | C37 | sing | 1.76Å | 1.68Å | |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| N3 | C24 | sing | 1.35Å | 1.34Å | |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| N4 | O4 | sing | 1.22Å | 1.23Å | |
| N4 | O5 | doub | 1.22Å | 1.22Å | |
| N4 | C29 | sing | 1.48Å | 1.42Å | |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| N5 | C28 | sing | 1.40Å | 1.35Å | |
| N5 | C31 | sing | 1.47Å | 1.46Å | |
| C6 | C7 | sing | 1.48Å | 1.42Å | Aromatic |
| N6 | C33 | sing | 1.47Å | 1.47Å | |
| N6 | C34 | sing | 1.47Å | 1.48Å | |
| N6 | C35 | sing | 1.47Å | 1.47Å | |
| C7 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C13 | sing | 1.51Å | 1.51Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C18 | C19 | doub | 1.39Å | 1.38Å | Aromatic |
| C18 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.40Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.40Å | 1.39Å | Aromatic |
| C21 | C24 | sing | 1.48Å | 1.48Å | |
| C22 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C30 | sing | 1.38Å | 1.41Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| C27 | C28 | doub | 1.39Å | 1.41Å | Aromatic |
| C28 | C29 | sing | 1.39Å | 1.40Å | Aromatic |
| C29 | C30 | doub | 1.38Å | 1.40Å | Aromatic |
| C31 | C32 | sing | 1.53Å | 1.53Å | |
| C31 | C36 | sing | 1.53Å | 1.54Å | |
| C32 | C33 | sing | 1.53Å | 1.52Å | |
| C37 | C38 | doub | 1.39Å | 1.39Å | Aromatic |
| C37 | C42 | sing | 1.39Å | 1.40Å | Aromatic |
| C38 | C39 | sing | 1.38Å | 1.39Å | Aromatic |
| C39 | C40 | doub | 1.38Å | 1.39Å | Aromatic |
| C40 | C41 | sing | 1.38Å | 1.40Å | Aromatic |
| C41 | C42 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| C32 | H32A | sing | 1.09Å | 1.10Å | |
| C33 | H33 | sing | 1.09Å | 1.10Å | |
| C33 | H33A | sing | 1.09Å | 1.10Å | |
| C34 | H34 | sing | 1.09Å | 1.10Å | |
| C34 | H34A | sing | 1.09Å | 1.10Å | |
| C34 | H34B | sing | 1.09Å | 1.10Å | |
| C35 | H35 | sing | 1.09Å | 1.10Å | |
| C35 | H35A | sing | 1.09Å | 1.10Å | |
| C35 | H35B | sing | 1.09Å | 1.10Å | |
| C36 | H36 | sing | 1.09Å | 1.10Å | |
| C36 | H36A | sing | 1.09Å | 1.10Å | |
| C38 | H38 | sing | 1.08Å | 1.08Å | |
| C39 | H39 | sing | 1.08Å | 1.08Å | |
| C40 | H40 | sing | 1.08Å | 1.08Å | |
| C41 | H41 | sing | 1.08Å | 1.08Å | |
| C42 | H42 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 118.5° | 119.9° |
| C1 | C2 | C3 | 120.9° | 120.1° |
| C2 | C1 | H1 | 120.8° | 120.1° |
| C1 | C2 | H2 | 119.6° | 119.9° |
| C1 | C6 | C5 | 120.2° | 119.8° |
| C1 | C6 | C7 | 120.8° | 120.1° |
| C6 | C1 | H1 | 120.8° | 120.0° |
| C13 | N1 | C14 | 115.8° | 110.9° |
| C13 | N1 | C17 | 110.8° | 111.0° |
| N1 | C13 | C11 | 97.8° | 109.4° |
| N1 | C13 | H13 | 113.6° | 109.5° |
| N1 | C13 | H13A | 113.6° | 109.4° |
| C14 | N1 | C17 | 112.2° | 110.9° |
| N1 | C14 | C15 | 107.6° | 109.3° |
| N1 | C14 | H14 | 110.1° | 109.5° |
| N1 | C14 | H14A | 110.1° | 109.5° |
| N1 | C17 | C16 | 114.4° | 109.3° |
| N1 | C17 | H17 | 107.9° | 109.5° |
| N1 | C17 | H17A | 107.9° | 109.5° |
| O1 | C24 | N3 | 124.3° | 120.0° |
| O1 | C24 | C21 | 118.7° | 120.0° |
| O2 | S1 | N3 | 111.9° | 106.4° |
| O2 | S1 | O3 | 110.3° | 123.2° |
| O2 | S1 | C25 | 110.4° | 106.5° |
| N3 | S1 | O3 | 107.9° | 106.4° |
| N3 | S1 | C25 | 104.0° | 107.2° |
| S1 | N3 | C24 | 126.5° | 120.0° |
| S1 | N3 | HN3 | 116.8° | 120.1° |
| O3 | S1 | C25 | 112.1° | 106.4° |
| S1 | C25 | C26 | 120.8° | 119.9° |
| S1 | C25 | C30 | 119.8° | 119.9° |
| C2 | C3 | C4 | 121.0° | 120.2° |
| C3 | C2 | H2 | 119.5° | 119.9° |
| C2 | C3 | H3 | 119.5° | 119.8° |
| C15 | N2 | C16 | 122.0° | 110.9° |
| C15 | N2 | C18 | 119.3° | 111.0° |
| N2 | C15 | C14 | 103.3° | 109.4° |
| N2 | C15 | H15 | 111.5° | 109.5° |
| N2 | C15 | H15A | 111.6° | 109.5° |
| C16 | N2 | C18 | 118.6° | 111.0° |
| N2 | C16 | C17 | 109.0° | 109.4° |
| N2 | C16 | H16 | 109.6° | 109.5° |
| N2 | C16 | H16A | 109.6° | 109.5° |
| N2 | C18 | C19 | 118.4° | 119.9° |
| N2 | C18 | C23 | 120.7° | 120.0° |
| C36 | S2 | C37 | 106.0° | 103.0° |
| S2 | C36 | C31 | 117.3° | 109.5° |
| S2 | C36 | H36 | 107.0° | 109.4° |
| S2 | C36 | H36A | 106.9° | 109.5° |
| S2 | C37 | C38 | 120.0° | 120.1° |
| S2 | C37 | C42 | 118.8° | 120.1° |
| C3 | C4 | C5 | 118.1° | 120.2° |
| C4 | C3 | H3 | 119.5° | 119.9° |
| C3 | C4 | H4 | 121.0° | 119.9° |
| N3 | C24 | C21 | 116.8° | 120.0° |
| C24 | N3 | HN3 | 116.8° | 120.0° |
| C4 | C5 | C6 | 121.4° | 119.8° |
| C5 | C4 | H4 | 121.0° | 119.9° |
| C4 | C5 | H5 | 119.3° | 120.1° |
| O4 | N4 | O5 | 119.7° | 120.0° |
| O4 | N4 | C29 | 119.9° | 120.0° |
| O5 | N4 | C29 | 120.3° | 120.0° |
| N4 | C29 | C28 | 120.9° | 120.0° |
| N4 | C29 | C30 | 119.7° | 120.1° |
| C5 | C6 | C7 | 119.0° | 120.1° |
| C6 | C5 | H5 | 119.3° | 120.1° |
| C28 | N5 | C31 | 124.7° | 120.0° |
| N5 | C28 | C27 | 121.5° | 120.1° |
| N5 | C28 | C29 | 118.5° | 120.1° |
| C28 | N5 | HN5 | 104.7° | 120.0° |
| N5 | C31 | C32 | 107.2° | 109.5° |
| N5 | C31 | C36 | 115.1° | 109.5° |
| C31 | N5 | HN5 | 104.7° | 120.0° |
| N5 | C31 | H31 | 107.7° | 109.4° |
| C6 | C7 | C8 | 118.3° | 120.1° |
| C6 | C7 | C12 | 121.1° | 120.1° |
| C33 | N6 | C34 | 109.8° | 111.0° |
| C33 | N6 | C35 | 107.6° | 111.0° |
| N6 | C33 | C32 | 108.0° | 109.5° |
| N6 | C33 | H33 | 109.9° | 109.4° |
| N6 | C33 | H33A | 110.0° | 109.4° |
| C34 | N6 | C35 | 113.5° | 111.0° |
| N6 | C34 | H34 | 109.5° | 109.4° |
| N6 | C34 | H34A | 109.5° | 109.5° |
| N6 | C34 | H34B | 109.4° | 109.4° |
| N6 | C35 | H35 | 109.5° | 109.5° |
| N6 | C35 | H35A | 109.4° | 109.5° |
| N6 | C35 | H35B | 109.5° | 109.5° |
| C8 | C7 | C12 | 120.6° | 119.8° |
| C7 | C8 | C9 | 120.4° | 119.8° |
| C7 | C8 | H8 | 119.8° | 120.1° |
| C7 | C12 | C11 | 119.3° | 119.9° |
| C7 | C12 | H12 | 120.4° | 120.0° |
| C8 | C9 | C10 | 119.0° | 120.1° |
| C9 | C8 | H8 | 119.8° | 120.1° |
| C8 | C9 | H9 | 120.5° | 119.9° |
| C9 | C10 | C11 | 121.2° | 120.3° |
| C10 | C9 | H9 | 120.5° | 120.0° |
| C9 | C10 | H10 | 119.4° | 119.9° |
| C10 | C11 | C12 | 119.5° | 120.1° |
| C10 | C11 | C13 | 117.9° | 119.9° |
| C11 | C10 | H10 | 119.4° | 119.9° |
| C12 | C11 | C13 | 122.6° | 120.0° |
| C11 | C12 | H12 | 120.3° | 120.1° |
| C11 | C13 | H13 | 113.6° | 109.5° |
| C11 | C13 | H13A | 113.6° | 109.5° |
| C15 | C14 | H14 | 110.1° | 109.5° |
| C15 | C14 | H14A | 110.1° | 109.5° |
| C14 | C15 | H15 | 111.6° | 109.5° |
| C14 | C15 | H15A | 111.6° | 109.5° |
| C17 | C16 | H16 | 109.6° | 109.5° |
| C17 | C16 | H16A | 109.6° | 109.5° |
| C16 | C17 | H17 | 107.9° | 109.5° |
| C16 | C17 | H17A | 107.9° | 109.4° |
| C19 | C18 | C23 | 120.9° | 120.1° |
| C18 | C19 | C20 | 119.0° | 120.1° |
| C18 | C19 | H19 | 120.5° | 120.0° |
| C18 | C23 | C22 | 119.7° | 120.1° |
| C18 | C23 | H23 | 120.2° | 120.0° |
| C19 | C20 | C21 | 120.3° | 119.9° |
| C20 | C19 | H19 | 120.5° | 119.9° |
| C19 | C20 | H20 | 119.8° | 120.0° |
| C20 | C21 | C22 | 120.8° | 119.9° |
| C20 | C21 | C24 | 118.0° | 120.1° |
| C21 | C20 | H20 | 119.9° | 120.1° |
| C22 | C21 | C24 | 121.0° | 120.1° |
| C21 | C22 | C23 | 119.3° | 119.9° |
| C21 | C22 | H22 | 120.4° | 120.1° |
| C23 | C22 | H22 | 120.4° | 120.0° |
| C22 | C23 | H23 | 120.2° | 120.0° |
| C26 | C25 | C30 | 119.4° | 120.2° |
| C25 | C26 | C27 | 120.0° | 120.1° |
| C25 | C26 | H26 | 120.0° | 120.0° |
| C25 | C30 | C29 | 120.8° | 120.1° |
| C25 | C30 | H30 | 119.6° | 120.0° |
| C26 | C27 | C28 | 120.4° | 119.9° |
| C27 | C26 | H26 | 120.0° | 119.9° |
| C26 | C27 | H27 | 119.8° | 120.0° |
| C27 | C28 | C29 | 120.0° | 119.9° |
| C28 | C27 | H27 | 119.8° | 120.1° |
| C28 | C29 | C30 | 119.4° | 119.9° |
| C29 | C30 | H30 | 119.6° | 119.9° |
| C32 | C31 | C36 | 110.9° | 109.5° |
| C31 | C32 | C33 | 116.7° | 109.5° |
| C32 | C31 | H31 | 112.2° | 109.5° |
| C31 | C32 | H32 | 107.1° | 109.5° |
| C31 | C32 | H32A | 107.1° | 109.5° |
| C36 | C31 | H31 | 103.8° | 109.5° |
| C31 | C36 | H36 | 107.0° | 109.5° |
| C31 | C36 | H36A | 106.9° | 109.5° |
| C33 | C32 | H32 | 107.1° | 109.4° |
| C33 | C32 | H32A | 107.1° | 109.5° |
| C32 | C33 | H33 | 110.0° | 109.5° |
| C32 | C33 | H33A | 109.9° | 109.5° |
| C38 | C37 | C42 | 121.2° | 119.8° |
| C37 | C38 | C39 | 119.1° | 120.0° |
| C37 | C38 | H38 | 120.4° | 120.0° |
| C37 | C42 | C41 | 119.4° | 119.9° |
| C37 | C42 | H42 | 120.3° | 120.0° |
| C38 | C39 | C40 | 120.2° | 120.1° |
| C39 | C38 | H38 | 120.5° | 120.0° |
| C38 | C39 | H39 | 119.9° | 120.0° |
| C39 | C40 | C41 | 120.6° | 120.1° |
| C40 | C39 | H39 | 119.9° | 119.9° |
| C39 | C40 | H40 | 119.7° | 120.0° |
| C40 | C41 | C42 | 119.5° | 120.1° |
| C41 | C40 | H40 | 119.7° | 119.9° |
| C40 | C41 | H41 | 120.2° | 119.9° |
| C42 | C41 | H41 | 120.2° | 120.0° |
| C41 | C42 | H42 | 120.3° | 120.0° |
| H13 | C13 | H13A | 105.1° | 109.5° |
| H14 | C14 | H14A | 108.8° | 109.5° |
| H15 | C15 | H15A | 107.3° | 109.5° |
| H16 | C16 | H16A | 109.3° | 109.5° |
| H17 | C17 | H17A | 111.0° | 109.6° |
| H32 | C32 | H32A | 111.7° | 109.5° |
| H33 | C33 | H33A | 109.0° | 109.5° |
| H34 | C34 | H34A | 109.4° | 109.5° |
| H34 | C34 | H34B | 109.5° | 109.4° |
| H34A | C34 | H34B | 109.5° | 109.5° |
| H35 | C35 | H35A | 109.5° | 109.4° |
| H35 | C35 | H35B | 109.4° | 109.5° |
| H35A | C35 | H35B | 109.5° | 109.5° |
| H36 | C36 | H36A | 111.9° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 1.1° | 0.0° |
| C2 | C1 | C6 | C5 | 1.6° | 0.1° |
| C2 | C1 | C6 | C7 | 179.2° | 180.0° |
| C1 | C2 | C3 | H3 | 178.9° | 179.9° |
| C6 | C1 | C2 | C3 | 1.4° | 0.0° |
| C1 | C6 | C5 | C4 | 1.4° | 0.0° |
| C1 | C6 | C5 | C7 | 177.6° | 180.0° |
| C1 | C6 | C7 | C8 | 44.2° | 0.0° |
| C1 | C6 | C7 | C12 | 137.8° | 179.7° |
| C6 | C1 | C2 | H2 | 178.6° | 180.0° |
| C1 | C6 | C5 | H5 | 178.6° | 179.9° |
| C13 | N1 | C14 | C17 | 128.5° | 123.8° |
| N1 | C13 | C11 | C10 | 57.6° | 90.1° |
| N1 | C13 | C11 | C12 | 119.1° | 89.7° |
| N1 | C13 | C11 | H13 | 120.0° | 120.0° |
| N1 | C13 | C11 | H13A | 120.0° | 119.9° |
| C13 | N1 | C14 | C15 | 175.5° | 176.8° |
| C13 | N1 | C17 | C16 | 127.6° | 176.8° |
| N1 | C13 | H13 | H13A | 124.7° | 120.0° |
| C13 | N1 | C14 | H14 | 64.5° | 63.3° |
| C13 | N1 | C14 | H14A | 55.5° | 56.9° |
| C13 | N1 | C17 | H17 | 112.4° | 56.9° |
| C13 | N1 | C17 | H17A | 7.6° | 63.3° |
| N1 | C14 | C15 | N2 | 71.0° | 58.4° |
| C14 | N1 | C13 | C11 | 171.7° | 170.0° |
| N1 | C14 | C15 | H14 | 120.0° | 120.0° |
| N1 | C14 | C15 | H14A | 120.0° | 120.0° |
| C14 | N1 | C17 | C16 | 3.5° | 59.4° |
| C14 | N1 | C13 | H13 | 51.7° | 50.0° |
| C14 | N1 | C13 | H13A | 68.3° | 70.0° |
| N1 | C14 | H14 | H14A | 120.8° | 120.1° |
| N1 | C14 | C15 | H15 | 49.0° | 61.6° |
| N1 | C14 | C15 | H15A | 169.0° | 178.4° |
| C14 | N1 | C17 | H17 | 116.5° | 179.3° |
| C14 | N1 | C17 | H17A | 123.5° | 60.6° |
| N1 | C17 | C16 | N2 | 44.7° | 58.4° |
| C17 | N1 | C13 | C11 | 59.2° | 66.2° |
| C17 | N1 | C14 | C15 | 56.0° | 59.3° |
| N1 | C17 | C16 | H17 | 120.0° | 120.0° |
| N1 | C17 | C16 | H17A | 120.0° | 119.9° |
| C17 | N1 | C13 | H13 | 179.2° | 173.8° |
| C17 | N1 | C13 | H13A | 60.8° | 53.7° |
| C17 | N1 | C14 | H14 | 63.9° | 60.6° |
| C17 | N1 | C14 | H14A | 176.1° | 179.3° |
| N1 | C17 | C16 | H16 | 75.3° | 178.4° |
| N1 | C17 | C16 | H16A | 164.7° | 61.5° |
| N1 | C17 | H17 | H17A | 118.0° | 120.1° |
| O1 | C24 | N3 | S1 | 1.3° | 0.0° |
| O1 | C24 | N3 | C21 | 174.5° | 180.0° |
| O1 | C24 | C21 | C20 | 7.7° | 0.0° |
| O1 | C24 | C21 | C22 | 177.8° | 180.0° |
| O1 | C24 | N3 | HN3 | 178.7° | 180.0° |
| O2 | S1 | N3 | O3 | 121.6° | 132.9° |
| O2 | S1 | N3 | C25 | 119.3° | 113.6° |
| O2 | S1 | O3 | C25 | 123.5° | 123.0° |
| O2 | S1 | N3 | C24 | 53.0° | 48.5° |
| O2 | S1 | C25 | C26 | 25.6° | 156.5° |
| O2 | S1 | C25 | C30 | 156.5° | 23.2° |
| O2 | S1 | N3 | HN3 | 127.0° | 131.4° |
| N3 | S1 | O3 | C25 | 113.9° | 114.1° |
| S1 | N3 | C24 | HN3 | 180.0° | 180.0° |
| S1 | N3 | C24 | C21 | 175.7° | 180.0° |
| N3 | S1 | C25 | C26 | 94.7° | 90.0° |
| N3 | S1 | C25 | C30 | 83.3° | 90.3° |
| O3 | S1 | N3 | C24 | 174.6° | 178.6° |
| O3 | S1 | C25 | C26 | 149.0° | 23.5° |
| O3 | S1 | C25 | C30 | 33.1° | 156.2° |
| O3 | S1 | N3 | HN3 | 5.4° | 1.5° |
| C25 | S1 | N3 | C24 | 66.2° | 65.0° |
| S1 | C25 | C26 | C30 | 177.9° | 179.7° |
| S1 | C25 | C26 | C27 | 178.2° | 180.0° |
| S1 | C25 | C30 | C29 | 178.1° | 179.8° |
| C25 | S1 | N3 | HN3 | 113.8° | 115.0° |
| S1 | C25 | C26 | H26 | 1.8° | 0.0° |
| S1 | C25 | C30 | H30 | 1.9° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.8° | 0.0° |
| C3 | C2 | C1 | H1 | 178.5° | 179.7° |
| C2 | C3 | C4 | H4 | 179.2° | 180.0° |
| C15 | N2 | C16 | C18 | 179.1° | 123.8° |
| N2 | C15 | C14 | H15 | 120.0° | 119.9° |
| N2 | C15 | C14 | H15A | 120.0° | 120.0° |
| C15 | N2 | C16 | C17 | 27.8° | 59.3° |
| C15 | N2 | C18 | C19 | 0.9° | 180.0° |
| C15 | N2 | C18 | C23 | 179.9° | 0.3° |
| N2 | C15 | C14 | H14 | 49.0° | 61.6° |
| N2 | C15 | C14 | H14A | 169.0° | 178.4° |
| N2 | C15 | H15 | H15A | 122.5° | 120.1° |
| C15 | N2 | C16 | H16 | 92.2° | 179.3° |
| C15 | N2 | C16 | H16A | 147.8° | 60.6° |
| C16 | N2 | C15 | C14 | 27.3° | 59.3° |
| N2 | C16 | C17 | H16 | 120.0° | 120.0° |
| N2 | C16 | C17 | H16A | 120.0° | 120.0° |
| C16 | N2 | C18 | C19 | 178.3° | 56.2° |
| C16 | N2 | C18 | C23 | 1.0° | 124.1° |
| C16 | N2 | C15 | H15 | 92.7° | 60.6° |
| C16 | N2 | C15 | H15A | 147.3° | 179.3° |
| N2 | C16 | H16 | H16A | 120.2° | 120.1° |
| N2 | C16 | C17 | H17 | 75.3° | 178.4° |
| N2 | C16 | C17 | H17A | 164.7° | 61.5° |
| C18 | N2 | C15 | C14 | 151.8° | 176.8° |
| C18 | N2 | C16 | C17 | 153.1° | 176.9° |
| N2 | C18 | C19 | C23 | 179.2° | 179.7° |
| N2 | C18 | C19 | C20 | 179.5° | 180.0° |
| N2 | C18 | C23 | C22 | 179.7° | 179.8° |
| C18 | N2 | C15 | H15 | 88.2° | 63.2° |
| C18 | N2 | C15 | H15A | 31.8° | 56.9° |
| C18 | N2 | C16 | H16 | 86.9° | 56.9° |
| C18 | N2 | C16 | H16A | 33.1° | 63.2° |
| N2 | C18 | C19 | H19 | 0.5° | 0.1° |
| N2 | C18 | C23 | H23 | 0.3° | 0.1° |
| S2 | C36 | C31 | N5 | 48.3° | 60.0° |
| S2 | C36 | C31 | C32 | 73.7° | 180.0° |
| S2 | C36 | C31 | H36 | 120.0° | 120.0° |
| S2 | C36 | C31 | H36A | 120.0° | 120.1° |
| C36 | S2 | C37 | C38 | 126.8° | 180.0° |
| C36 | S2 | C37 | C42 | 51.8° | 0.3° |
| S2 | C36 | C31 | H31 | 165.7° | 60.0° |
| S2 | C36 | H36 | H36A | 116.8° | 120.0° |
| C37 | S2 | C36 | C31 | 83.2° | 180.0° |
| S2 | C37 | C38 | C42 | 178.5° | 179.7° |
| S2 | C37 | C38 | C39 | 179.7° | 180.0° |
| S2 | C37 | C42 | C41 | 179.8° | 179.7° |
| C37 | S2 | C36 | H36 | 36.8° | 60.0° |
| C37 | S2 | C36 | H36A | 156.8° | 60.0° |
| S2 | C37 | C38 | H38 | 0.4° | 0.0° |
| S2 | C37 | C42 | H42 | 0.2° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 1.0° | 0.0° |
| C4 | C3 | C2 | H2 | 178.9° | 180.0° |
| C3 | C4 | C5 | H5 | 179.0° | 180.0° |
| N3 | C24 | C21 | C20 | 167.1° | 180.0° |
| N3 | C24 | C21 | C22 | 7.4° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 179.0° | 180.0° |
| C5 | C4 | C3 | H3 | 179.2° | 180.0° |
| O4 | N4 | O5 | C29 | 179.5° | 179.9° |
| O4 | N4 | C29 | C28 | 168.6° | 37.7° |
| O4 | N4 | C29 | C30 | 11.1° | 142.6° |
| O5 | N4 | C29 | C28 | 10.9° | 142.4° |
| O5 | N4 | C29 | C30 | 169.4° | 37.3° |
| N4 | C29 | C28 | N5 | 0.2° | 0.1° |
| N4 | C29 | C30 | C25 | 179.4° | 179.8° |
| N4 | C29 | C28 | C27 | 179.2° | 180.0° |
| N4 | C29 | C28 | C30 | 179.7° | 179.7° |
| N4 | C29 | C30 | H30 | 0.6° | 0.0° |
| C5 | C6 | C7 | C8 | 133.4° | 180.0° |
| C5 | C6 | C7 | C12 | 44.6° | 0.3° |
| C5 | C6 | C1 | H1 | 178.4° | 179.8° |
| C6 | C5 | C4 | H4 | 179.0° | 180.0° |
| C28 | N5 | C31 | HN5 | 120.0° | 179.9° |
| N5 | C28 | C27 | C26 | 180.0° | 180.0° |
| N5 | C28 | C27 | C29 | 179.4° | 179.9° |
| N5 | C28 | C29 | C30 | 179.9° | 179.8° |
| C28 | N5 | C31 | C32 | 158.5° | 85.0° |
| C28 | N5 | C31 | C36 | 77.6° | 155.0° |
| N5 | C28 | C27 | H27 | 0.0° | 0.0° |
| C28 | N5 | C31 | H31 | 37.5° | 35.0° |
| C31 | N5 | C28 | C27 | 8.7° | 7.3° |
| C31 | N5 | C28 | C29 | 171.9° | 172.7° |
| N5 | C31 | C32 | C36 | 126.4° | 120.0° |
| N5 | C31 | C32 | H31 | 118.0° | 120.0° |
| N5 | C31 | C36 | H31 | 117.4° | 120.0° |
| N5 | C31 | C32 | C33 | 172.5° | 65.0° |
| N5 | C31 | C32 | H32 | 67.5° | 175.1° |
| N5 | C31 | C32 | H32A | 52.5° | 55.0° |
| N5 | C31 | C36 | H36 | 71.7° | 179.9° |
| N5 | C31 | C36 | H36A | 168.2° | 60.1° |
| C6 | C7 | C8 | C12 | 178.0° | 179.7° |
| C6 | C7 | C8 | C9 | 178.4° | 180.0° |
| C6 | C7 | C12 | C11 | 177.9° | 179.7° |
| C7 | C6 | C1 | H1 | 0.8° | 0.3° |
| C7 | C6 | C5 | H5 | 1.0° | 0.1° |
| C6 | C7 | C8 | H8 | 1.7° | 0.1° |
| C6 | C7 | C12 | H12 | 2.1° | 0.1° |
| C33 | N6 | C34 | C35 | 120.5° | 124.0° |
| N6 | C33 | C32 | C31 | 165.2° | 180.0° |
| N6 | C33 | C32 | H33 | 120.0° | 120.0° |
| N6 | C33 | C32 | H33A | 120.0° | 120.0° |
| N6 | C33 | C32 | H32 | 45.1° | 60.0° |
| N6 | C33 | C32 | H32A | 74.9° | 60.0° |
| N6 | C33 | H33 | H33A | 120.6° | 120.0° |
| C33 | N6 | C34 | H34 | 180.0° | 60.0° |
| C33 | N6 | C34 | H34A | 60.0° | 180.0° |
| C33 | N6 | C34 | H34B | 60.0° | 60.0° |
| C33 | N6 | C35 | H35 | 180.0° | 60.0° |
| C33 | N6 | C35 | H35A | 60.0° | 180.0° |
| C33 | N6 | C35 | H35B | 60.0° | 60.0° |
| C34 | N6 | C33 | C32 | 176.4° | 170.0° |
| C34 | N6 | C33 | H33 | 56.4° | 70.0° |
| C34 | N6 | C33 | H33A | 63.6° | 50.0° |
| N6 | C34 | H34 | H34A | 120.0° | 120.0° |
| N6 | C34 | H34 | H34B | 120.0° | 119.9° |
| N6 | C34 | H34A | H34B | 120.0° | 120.0° |
| C34 | N6 | C35 | H35 | 58.3° | 176.0° |
| C34 | N6 | C35 | H35A | 178.3° | 56.0° |
| C34 | N6 | C35 | H35B | 61.7° | 64.0° |
| C35 | N6 | C33 | C32 | 59.6° | 66.0° |
| C35 | N6 | C33 | H33 | 179.6° | 54.0° |
| C35 | N6 | C33 | H33A | 60.3° | 174.0° |
| C35 | N6 | C34 | H34 | 59.5° | 64.0° |
| C35 | N6 | C34 | H34A | 60.5° | 56.0° |
| C35 | N6 | C34 | H34B | 179.5° | 176.0° |
| N6 | C35 | H35 | H35A | 120.0° | 120.0° |
| N6 | C35 | H35 | H35B | 120.0° | 120.0° |
| N6 | C35 | H35A | H35B | 120.0° | 120.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.2° | 0.0° |
| C8 | C7 | C12 | C11 | 0.1° | 0.7° |
| C7 | C8 | C9 | H9 | 179.8° | 180.0° |
| C8 | C7 | C12 | H12 | 179.9° | 179.7° |
| C12 | C7 | C8 | C9 | 0.3° | 0.4° |
| C7 | C12 | C11 | C10 | 0.9° | 0.7° |
| C7 | C12 | C11 | H12 | 180.0° | 179.6° |
| C7 | C12 | C11 | C13 | 177.6° | 179.6° |
| C12 | C7 | C8 | H8 | 179.7° | 179.8° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 1.1° | 0.0° |
| C8 | C9 | C10 | H10 | 178.9° | 179.9° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 1.5° | 0.3° |
| C9 | C10 | C11 | C13 | 178.3° | 180.0° |
| C10 | C9 | C8 | H8 | 179.8° | 179.9° |
| C10 | C11 | C12 | C13 | 176.6° | 179.7° |
| C11 | C10 | C9 | H9 | 178.9° | 179.9° |
| C10 | C11 | C12 | H12 | 179.0° | 179.7° |
| C10 | C11 | C13 | H13 | 62.5° | 30.0° |
| C10 | C11 | C13 | H13A | 177.5° | 150.0° |
| C12 | C11 | C10 | H10 | 178.5° | 179.6° |
| C12 | C11 | C13 | H13 | 120.8° | 150.3° |
| C12 | C11 | C13 | H13A | 0.8° | 30.3° |
| C13 | C11 | C10 | H10 | 1.7° | 0.1° |
| C13 | C11 | C12 | H12 | 2.4° | 0.0° |
| C11 | C13 | H13 | H13A | 124.7° | 120.0° |
| C15 | C14 | H14 | H14A | 120.8° | 120.0° |
| C14 | C15 | H15 | H15A | 122.5° | 120.0° |
| C17 | C16 | H16 | H16A | 120.2° | 120.0° |
| C16 | C17 | H17 | H17A | 118.0° | 120.0° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 1.1° | 0.0° |
| C19 | C18 | C23 | C22 | 0.5° | 0.5° |
| C18 | C19 | C20 | H20 | 178.9° | 180.0° |
| C19 | C18 | C23 | H23 | 179.5° | 179.8° |
| C23 | C18 | C19 | C20 | 0.3° | 0.3° |
| C18 | C23 | C22 | C21 | 1.5° | 0.5° |
| C18 | C23 | C22 | H23 | 180.0° | 179.7° |
| C23 | C18 | C19 | H19 | 179.7° | 179.7° |
| C18 | C23 | C22 | H22 | 178.5° | 179.7° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 2.2° | 0.0° |
| C19 | C20 | C21 | C24 | 176.7° | 180.0° |
| C20 | C21 | C22 | C24 | 174.4° | 180.0° |
| C20 | C21 | C22 | C23 | 2.4° | 0.2° |
| C21 | C20 | C19 | H19 | 178.9° | 180.0° |
| C20 | C21 | C22 | H22 | 177.6° | 179.9° |
| C21 | C22 | C23 | H22 | 180.0° | 179.8° |
| C22 | C21 | C20 | H20 | 177.8° | 179.9° |
| C21 | C22 | C23 | H23 | 178.5° | 179.8° |
| C24 | C21 | C22 | C23 | 176.8° | 179.8° |
| C21 | C24 | N3 | HN3 | 4.3° | 0.0° |
| C24 | C21 | C20 | H20 | 3.3° | 0.0° |
| C24 | C21 | C22 | H22 | 3.2° | 0.1° |
| C25 | C26 | C27 | H26 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 0.5° | 0.0° |
| C26 | C25 | C30 | C29 | 0.2° | 0.5° |
| C25 | C26 | C27 | H27 | 179.5° | 180.0° |
| C26 | C25 | C30 | H30 | 179.8° | 179.7° |
| C30 | C25 | C26 | C27 | 0.3° | 0.3° |
| C25 | C30 | C29 | C28 | 0.2° | 0.5° |
| C25 | C30 | C29 | H30 | 180.0° | 179.8° |
| C30 | C25 | C26 | H26 | 179.7° | 179.7° |
| C26 | C27 | C28 | H27 | 180.0° | 180.0° |
| C26 | C27 | C28 | C29 | 0.6° | 0.1° |
| C27 | C28 | C29 | C30 | 0.5° | 0.3° |
| C27 | C28 | N5 | HN5 | 128.7° | 172.8° |
| C28 | C27 | C26 | H26 | 179.5° | 180.0° |
| C29 | C28 | N5 | HN5 | 51.9° | 7.2° |
| C29 | C28 | C27 | H27 | 179.4° | 180.0° |
| C28 | C29 | C30 | H30 | 179.8° | 179.7° |
| C32 | C31 | C36 | H31 | 120.7° | 120.0° |
| C31 | C32 | C33 | H32 | 120.0° | 120.0° |
| C31 | C32 | C33 | H32A | 120.0° | 120.0° |
| C32 | C31 | N5 | HN5 | 81.5° | 95.0° |
| C31 | C32 | H32 | H32A | 117.0° | 120.0° |
| C31 | C32 | C33 | H33 | 45.2° | 60.0° |
| C31 | C32 | C33 | H33A | 74.8° | 60.0° |
| C32 | C31 | C36 | H36 | 166.3° | 60.0° |
| C32 | C31 | C36 | H36A | 46.3° | 59.9° |
| C36 | C31 | C32 | C33 | 61.1° | 175.0° |
| C36 | C31 | N5 | HN5 | 42.4° | 25.1° |
| C36 | C31 | C32 | H32 | 58.9° | 55.0° |
| C36 | C31 | C32 | H32A | 178.9° | 65.0° |
| C31 | C36 | H36 | H36A | 116.8° | 120.0° |
| C33 | C32 | C31 | H31 | 54.4° | 55.0° |
| C33 | C32 | H32 | H32A | 117.0° | 120.0° |
| C32 | C33 | H33 | H33A | 120.6° | 120.0° |
| C37 | C38 | C39 | H38 | 180.0° | 180.0° |
| C37 | C38 | C39 | C40 | 1.1° | 0.1° |
| C38 | C37 | C42 | C41 | 1.7° | 0.6° |
| C37 | C38 | C39 | H39 | 178.9° | 180.0° |
| C38 | C37 | C42 | H42 | 178.3° | 179.7° |
| C42 | C37 | C38 | C39 | 1.9° | 0.2° |
| C37 | C42 | C41 | C40 | 0.8° | 0.7° |
| C37 | C42 | C41 | H42 | 180.0° | 179.7° |
| C42 | C37 | C38 | H38 | 178.1° | 179.7° |
| C37 | C42 | C41 | H41 | 179.2° | 179.7° |
| C38 | C39 | C40 | H39 | 180.0° | 179.9° |
| C38 | C39 | C40 | C41 | 0.2° | 0.0° |
| C38 | C39 | C40 | H40 | 179.7° | 179.9° |
| C39 | C40 | C41 | H40 | 180.0° | 179.9° |
| C39 | C40 | C41 | C42 | 0.1° | 0.4° |
| C40 | C39 | C38 | H38 | 178.9° | 180.0° |
| C39 | C40 | C41 | H41 | 179.9° | 180.0° |
| C40 | C41 | C42 | H41 | 180.0° | 179.6° |
| C41 | C40 | C39 | H39 | 179.8° | 179.9° |
| C40 | C41 | C42 | H42 | 179.2° | 179.6° |
| C42 | C41 | C40 | H40 | 179.9° | 179.7° |
| H1 | C1 | C2 | H2 | 1.5° | 0.3° |
| H2 | C2 | C3 | H3 | 1.1° | 0.1° |
| H3 | C3 | C4 | H4 | 0.8° | 0.0° |
| H4 | C4 | C5 | H5 | 1.0° | 0.0° |
| HN5 | N5 | C31 | H31 | 157.5° | 145.1° |
| H8 | C8 | C9 | H9 | 0.2° | 0.2° |
| H9 | C9 | C10 | H10 | 1.1° | 0.0° |
| H14 | C14 | C15 | H15 | 169.0° | 178.5° |
| H14 | C14 | C15 | H15A | 71.0° | 58.4° |
| H14A | C14 | C15 | H15 | 71.1° | 58.4° |
| H14A | C14 | C15 | H15A | 49.0° | 61.6° |
| H16 | C16 | C17 | H17 | 164.7° | 61.6° |
| H16 | C16 | C17 | H17A | 44.7° | 58.5° |
| H16A | C16 | C17 | H17 | 44.7° | 58.4° |
| H16A | C16 | C17 | H17A | 75.3° | 178.5° |
| H19 | C19 | C20 | H20 | 1.1° | 0.1° |
| H22 | C22 | C23 | H23 | 1.5° | 0.1° |
| H26 | C26 | C27 | H27 | 0.5° | 0.0° |
| H31 | C31 | C32 | H32 | 174.4° | 65.0° |
| H31 | C31 | C32 | H32A | 65.6° | 175.0° |
| H31 | C31 | C36 | H36 | 45.7° | 60.0° |
| H31 | C31 | C36 | H36A | 74.4° | 179.9° |
| H32 | C32 | C33 | H33 | 74.8° | 60.0° |
| H32 | C32 | C33 | H33A | 165.1° | 180.0° |
| H32A | C32 | C33 | H33 | 165.2° | 180.0° |
| H32A | C32 | C33 | H33A | 45.1° | 60.0° |
| H34 | C34 | H34A | H34B | 120.0° | 120.0° |
| H35 | C35 | H35A | H35B | 120.0° | 120.0° |
| H38 | C38 | C39 | H39 | 1.1° | 0.0° |
| H39 | C39 | C40 | H40 | 0.3° | 0.0° |
| H40 | C40 | C41 | H41 | 0.1° | 0.1° |
| H41 | C41 | C42 | H42 | 0.8° | 0.0° |
