1E9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | S3 | doub | 1.42Å | 1.48Å | |
| C23 | C24 | doub | 1.38Å | 1.41Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.42Å | Aromatic |
| C24 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
| C34 | C35 | sing | 1.53Å | 1.55Å | |
| C34 | N4 | sing | 1.47Å | 1.47Å | |
| S3 | N5 | sing | 1.67Å | 1.66Å | |
| S3 | C41 | sing | 1.77Å | 1.75Å | |
| S3 | O4 | doub | 1.42Å | 1.47Å | |
| O2 | S2 | doub | 1.42Å | 1.48Å | |
| C37 | C41 | doub | 1.36Å | 1.40Å | Aromatic |
| C37 | C36 | sing | 1.40Å | 1.42Å | Aromatic |
| N5 | C42 | doub | 1.30Å | 1.29Å | |
| C41 | C40 | sing | 1.40Å | 1.39Å | Aromatic |
| N3 | C35 | sing | 1.47Å | 1.47Å | |
| N3 | C31 | sing | 1.47Å | 1.47Å | |
| N3 | C32 | sing | 1.47Å | 1.47Å | |
| C31 | C22 | sing | 1.51Å | 1.53Å | |
| C36 | N4 | sing | 1.39Å | 1.35Å | |
| C36 | C39 | doub | 1.39Å | 1.43Å | Aromatic |
| N4 | C33 | sing | 1.47Å | 1.48Å | |
| C42 | C40 | sing | 1.47Å | 1.47Å | |
| C42 | N6 | sing | 1.38Å | 1.39Å | |
| C40 | C38 | doub | 1.41Å | 1.40Å | Aromatic |
| C22 | C21 | doub | 1.39Å | 1.43Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.41Å | Aromatic |
| C33 | C32 | sing | 1.53Å | 1.55Å | |
| N6 | S2 | sing | 1.66Å | 1.70Å | |
| C39 | C38 | sing | 1.37Å | 1.41Å | Aromatic |
| S2 | O1 | doub | 1.42Å | 1.47Å | |
| S2 | C14 | sing | 1.76Å | 1.78Å | |
| C21 | C20 | sing | 1.39Å | 1.42Å | Aromatic |
| C21 | C25 | sing | 1.48Å | 1.48Å | |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C25 | C26 | doub | 1.39Å | 1.42Å | Aromatic |
| C25 | C30 | sing | 1.39Å | 1.42Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.41Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.42Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| C30 | C29 | doub | 1.38Å | 1.42Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.43Å | Aromatic |
| C17 | N2 | sing | 1.40Å | 1.35Å | |
| C4 | C2 | sing | 1.53Å | 1.55Å | |
| C4 | S1 | sing | 1.81Å | 1.83Å | |
| C16 | N7 | sing | 1.48Å | 1.48Å | |
| C5 | S1 | sing | 1.76Å | 1.76Å | |
| C5 | C8 | doub | 1.39Å | 1.41Å | Aromatic |
| C29 | C28 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | N2 | sing | 1.46Å | 1.46Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C28 | CL1 | sing | 1.74Å | 1.73Å | |
| C9 | C8 | sing | 1.38Å | 1.41Å | Aromatic |
| N7 | O6 | sing | 1.22Å | 1.22Å | |
| N7 | O5 | doub | 1.22Å | 1.23Å | |
| C1 | C3 | sing | 1.53Å | 1.54Å | |
| C3 | N1 | sing | 1.47Å | 1.47Å | |
| C7 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C6 | sing | 1.47Å | 1.46Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.08Å | 1.08Å | |
| C9 | H16 | sing | 1.08Å | 1.08Å | |
| C10 | H17 | sing | 1.08Å | 1.08Å | |
| C11 | H18 | sing | 1.08Å | 1.08Å | |
| C12 | H19 | sing | 1.08Å | 1.08Å | |
| N2 | H20 | sing | 0.97Å | 1.00Å | |
| C13 | H21 | sing | 1.08Å | 1.08Å | |
| C15 | H22 | sing | 1.08Å | 1.08Å | |
| C18 | H23 | sing | 1.08Å | 1.08Å | |
| C19 | H24 | sing | 1.08Å | 1.08Å | |
| C20 | H25 | sing | 1.08Å | 1.08Å | |
| C23 | H26 | sing | 1.08Å | 1.08Å | |
| C24 | H27 | sing | 1.08Å | 1.08Å | |
| C26 | H28 | sing | 1.08Å | 1.08Å | |
| C27 | H29 | sing | 1.08Å | 1.08Å | |
| C29 | H30 | sing | 1.08Å | 1.08Å | |
| C30 | H31 | sing | 1.08Å | 1.08Å | |
| C31 | H32 | sing | 1.09Å | 1.10Å | |
| C31 | H33 | sing | 1.09Å | 1.10Å | |
| C32 | H35 | sing | 1.09Å | 1.10Å | |
| C32 | H36 | sing | 1.09Å | 1.10Å | |
| C33 | H37 | sing | 1.09Å | 1.10Å | |
| C33 | H38 | sing | 1.09Å | 1.10Å | |
| C34 | H39 | sing | 1.09Å | 1.10Å | |
| C34 | H40 | sing | 1.09Å | 1.10Å | |
| C35 | H41 | sing | 1.09Å | 1.10Å | |
| C35 | H42 | sing | 1.09Å | 1.10Å | |
| C37 | H43 | sing | 1.08Å | 1.08Å | |
| C38 | H44 | sing | 1.08Å | 1.08Å | |
| C39 | H45 | sing | 1.08Å | 1.08Å | |
| N6 | H46 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | S3 | N5 | 108.0° | 107.6° |
| O3 | S3 | C41 | 109.1° | 107.6° |
| O3 | S3 | O4 | 119.0° | 124.2° |
| C24 | C23 | C22 | 120.2° | 120.1° |
| C23 | C24 | C19 | 120.2° | 120.2° |
| C24 | C23 | H26 | 119.9° | 119.9° |
| C23 | C24 | H27 | 119.9° | 119.9° |
| C23 | C22 | C31 | 118.3° | 120.1° |
| C23 | C22 | C21 | 120.1° | 119.8° |
| C22 | C23 | H26 | 119.9° | 120.0° |
| C24 | C19 | C20 | 119.7° | 120.1° |
| C24 | C19 | H24 | 120.1° | 119.9° |
| C19 | C24 | H27 | 119.9° | 119.9° |
| C35 | C34 | N4 | 113.0° | 109.4° |
| C34 | C35 | N3 | 106.9° | 109.4° |
| C35 | C34 | H39 | 108.6° | 109.5° |
| C35 | C34 | H40 | 108.6° | 109.5° |
| C34 | C35 | H41 | 110.1° | 109.5° |
| C34 | C35 | H42 | 110.1° | 109.5° |
| C34 | N4 | C36 | 121.7° | 111.0° |
| C34 | N4 | C33 | 111.6° | 110.9° |
| N4 | C34 | H39 | 108.6° | 109.5° |
| N4 | C34 | H40 | 108.6° | 109.5° |
| N5 | S3 | C41 | 94.7° | 99.6° |
| N5 | S3 | O4 | 112.2° | 107.6° |
| S3 | N5 | C42 | 112.0° | 106.2° |
| C41 | S3 | O4 | 111.1° | 107.6° |
| S3 | C41 | C37 | 129.8° | 134.7° |
| S3 | C41 | C40 | 107.7° | 103.1° |
| O2 | S2 | N6 | 105.2° | 106.4° |
| O2 | S2 | O1 | 122.7° | 123.2° |
| O2 | S2 | C14 | 109.2° | 106.4° |
| C41 | C37 | C36 | 117.4° | 119.6° |
| C37 | C41 | C40 | 122.6° | 122.2° |
| C41 | C37 | H43 | 121.3° | 120.2° |
| C37 | C36 | N4 | 121.7° | 120.3° |
| C37 | C36 | C39 | 119.7° | 119.4° |
| C36 | C37 | H43 | 121.3° | 120.2° |
| N5 | C42 | C40 | 114.9° | 119.1° |
| N5 | C42 | N6 | 126.1° | 120.4° |
| C41 | C40 | C42 | 110.7° | 112.0° |
| C41 | C40 | C38 | 121.4° | 117.5° |
| C35 | N3 | C31 | 112.0° | 111.0° |
| C35 | N3 | C32 | 107.3° | 110.9° |
| N3 | C35 | H41 | 110.1° | 109.5° |
| N3 | C35 | H42 | 110.1° | 109.5° |
| C31 | N3 | C32 | 111.5° | 111.0° |
| N3 | C31 | C22 | 109.8° | 109.5° |
| N3 | C31 | H32 | 109.4° | 109.5° |
| N3 | C31 | H33 | 109.4° | 109.5° |
| N3 | C32 | C33 | 108.2° | 109.4° |
| N3 | C32 | H35 | 109.8° | 109.5° |
| N3 | C32 | H36 | 109.8° | 109.5° |
| C31 | C22 | C21 | 121.6° | 120.1° |
| C22 | C31 | H32 | 109.4° | 109.5° |
| C22 | C31 | H33 | 109.4° | 109.5° |
| N4 | C36 | C39 | 118.6° | 120.3° |
| C36 | N4 | C33 | 120.9° | 111.0° |
| C36 | C39 | C38 | 121.7° | 120.9° |
| C36 | C39 | H45 | 119.2° | 119.6° |
| N4 | C33 | C32 | 113.1° | 109.4° |
| N4 | C33 | H37 | 108.5° | 109.5° |
| N4 | C33 | H38 | 108.5° | 109.5° |
| C40 | C42 | N6 | 118.9° | 120.4° |
| C42 | C40 | C38 | 127.9° | 130.5° |
| C42 | N6 | S2 | 122.7° | 120.0° |
| C42 | N6 | H46 | 118.6° | 120.0° |
| C40 | C38 | C39 | 117.2° | 120.4° |
| C40 | C38 | H44 | 121.4° | 119.7° |
| C22 | C21 | C20 | 118.8° | 119.8° |
| C22 | C21 | C25 | 126.4° | 120.1° |
| C19 | C20 | C21 | 121.0° | 119.9° |
| C20 | C19 | H24 | 120.2° | 120.0° |
| C19 | C20 | H25 | 119.5° | 120.0° |
| C33 | C32 | H35 | 109.8° | 109.5° |
| C33 | C32 | H36 | 109.8° | 109.5° |
| C32 | C33 | H37 | 108.6° | 109.5° |
| C32 | C33 | H38 | 108.6° | 109.5° |
| N6 | S2 | O1 | 103.4° | 106.4° |
| N6 | S2 | C14 | 106.5° | 107.2° |
| S2 | N6 | H46 | 118.6° | 120.1° |
| C39 | C38 | H44 | 121.4° | 119.8° |
| C38 | C39 | H45 | 119.2° | 119.6° |
| O1 | S2 | C14 | 108.6° | 106.4° |
| S2 | C14 | C13 | 120.5° | 119.9° |
| S2 | C14 | C15 | 118.0° | 119.9° |
| C20 | C21 | C25 | 114.7° | 120.2° |
| C21 | C20 | H25 | 119.5° | 120.1° |
| C21 | C25 | C26 | 121.5° | 120.1° |
| C21 | C25 | C30 | 119.8° | 120.1° |
| C14 | C13 | C18 | 118.4° | 120.1° |
| C13 | C14 | C15 | 121.5° | 120.2° |
| C14 | C13 | H21 | 120.8° | 120.0° |
| C13 | C18 | C17 | 121.6° | 119.9° |
| C18 | C13 | H21 | 120.8° | 119.9° |
| C13 | C18 | H23 | 119.2° | 120.1° |
| C14 | C15 | C16 | 120.3° | 120.1° |
| C14 | C15 | H22 | 119.8° | 120.0° |
| C26 | C25 | C30 | 118.7° | 119.8° |
| C25 | C26 | C27 | 120.9° | 119.9° |
| C25 | C26 | H28 | 119.6° | 120.0° |
| C25 | C30 | C29 | 120.6° | 119.9° |
| C25 | C30 | H31 | 119.7° | 120.1° |
| C26 | C27 | C28 | 119.8° | 120.1° |
| C27 | C26 | H28 | 119.6° | 120.1° |
| C26 | C27 | H29 | 120.1° | 119.9° |
| C18 | C17 | C16 | 119.0° | 119.9° |
| C18 | C17 | N2 | 118.6° | 120.1° |
| C17 | C18 | H23 | 119.2° | 120.0° |
| C12 | C11 | C10 | 119.7° | 120.1° |
| C11 | C12 | C5 | 119.5° | 119.9° |
| C12 | C11 | H18 | 120.2° | 120.0° |
| C11 | C12 | H19 | 120.3° | 120.0° |
| C11 | C10 | C9 | 120.4° | 120.1° |
| C11 | C10 | H17 | 119.8° | 119.9° |
| C10 | C11 | H18 | 120.1° | 119.9° |
| C15 | C16 | C17 | 119.1° | 119.9° |
| C15 | C16 | N7 | 117.3° | 120.1° |
| C16 | C15 | H22 | 119.8° | 119.9° |
| C12 | C5 | S1 | 118.9° | 120.1° |
| C12 | C5 | C8 | 121.1° | 119.8° |
| C5 | C12 | H19 | 120.2° | 120.0° |
| C30 | C29 | C28 | 119.9° | 120.1° |
| C30 | C29 | H30 | 120.1° | 119.9° |
| C29 | C30 | H31 | 119.7° | 120.1° |
| C27 | C28 | C29 | 120.2° | 120.2° |
| C27 | C28 | CL1 | 120.0° | 119.9° |
| C28 | C27 | H29 | 120.1° | 120.0° |
| C10 | C9 | C8 | 120.2° | 120.1° |
| C10 | C9 | H16 | 119.9° | 119.9° |
| C9 | C10 | H17 | 119.8° | 120.0° |
| C16 | C17 | N2 | 122.3° | 120.0° |
| C17 | C16 | N7 | 123.6° | 120.1° |
| C17 | N2 | C2 | 126.1° | 120.0° |
| C17 | N2 | H20 | 105.2° | 120.0° |
| C2 | C4 | S1 | 117.7° | 109.4° |
| C4 | C2 | N2 | 111.3° | 109.5° |
| C4 | C2 | C1 | 110.5° | 109.4° |
| C4 | C2 | H3 | 107.1° | 109.5° |
| C2 | C4 | H6 | 107.4° | 109.5° |
| C2 | C4 | H7 | 107.4° | 109.5° |
| C4 | S1 | C5 | 107.1° | 103.0° |
| S1 | C4 | H6 | 107.4° | 109.4° |
| S1 | C4 | H7 | 107.4° | 109.5° |
| C16 | N7 | O6 | 118.9° | 120.0° |
| C16 | N7 | O5 | 118.0° | 120.0° |
| S1 | C5 | C8 | 120.0° | 120.1° |
| C5 | C8 | C9 | 119.1° | 119.9° |
| C5 | C8 | H15 | 120.4° | 120.0° |
| C29 | C28 | CL1 | 119.8° | 119.9° |
| C28 | C29 | H30 | 120.0° | 119.9° |
| N2 | C2 | C1 | 112.2° | 109.5° |
| N2 | C2 | H3 | 108.2° | 109.5° |
| C2 | N2 | H20 | 105.1° | 120.0° |
| C2 | C1 | C3 | 115.6° | 109.4° |
| C2 | C1 | H1 | 107.9° | 109.5° |
| C2 | C1 | H2 | 107.9° | 109.4° |
| C1 | C2 | H3 | 107.2° | 109.4° |
| C9 | C8 | H15 | 120.4° | 120.0° |
| C8 | C9 | H16 | 119.9° | 120.0° |
| O6 | N7 | O5 | 123.0° | 120.0° |
| C1 | C3 | N1 | 110.3° | 109.5° |
| C3 | C1 | H1 | 107.9° | 109.5° |
| C3 | C1 | H2 | 107.9° | 109.5° |
| C1 | C3 | H4 | 109.3° | 109.5° |
| C1 | C3 | H5 | 109.3° | 109.5° |
| C3 | N1 | C7 | 111.7° | 111.0° |
| C3 | N1 | C6 | 109.3° | 111.0° |
| N1 | C3 | H4 | 109.2° | 109.4° |
| N1 | C3 | H5 | 109.3° | 109.4° |
| C7 | N1 | C6 | 109.7° | 111.0° |
| N1 | C7 | H12 | 109.5° | 109.4° |
| N1 | C7 | H13 | 109.5° | 109.5° |
| N1 | C7 | H14 | 109.4° | 109.5° |
| N1 | C6 | H9 | 109.5° | 109.4° |
| N1 | C6 | H10 | 109.5° | 109.4° |
| N1 | C6 | H11 | 109.4° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H4 | C3 | H5 | 109.5° | 109.5° |
| H6 | C4 | H7 | 109.4° | 109.5° |
| H9 | C6 | H10 | 109.5° | 109.5° |
| H9 | C6 | H11 | 109.5° | 109.4° |
| H10 | C6 | H11 | 109.5° | 109.5° |
| H12 | C7 | H13 | 109.5° | 109.4° |
| H12 | C7 | H14 | 109.5° | 109.5° |
| H13 | C7 | H14 | 109.4° | 109.5° |
| H32 | C31 | H33 | 109.4° | 109.4° |
| H35 | C32 | H36 | 109.5° | 109.5° |
| H37 | C33 | H38 | 109.5° | 109.5° |
| H39 | C34 | H40 | 109.5° | 109.5° |
| H41 | C35 | H42 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | S3 | N5 | C41 | 111.8° | 112.1° |
| O3 | S3 | N5 | O4 | 133.1° | 135.9° |
| O3 | S3 | C41 | O4 | 133.1° | 135.9° |
| O3 | S3 | C41 | C37 | 69.2° | 67.9° |
| O3 | S3 | N5 | C42 | 111.3° | 112.1° |
| O3 | S3 | C41 | C40 | 110.1° | 112.0° |
| C24 | C23 | C22 | H26 | 180.0° | 179.3° |
| C23 | C24 | C19 | H27 | 180.0° | 179.3° |
| C24 | C23 | C22 | C31 | 178.5° | 179.7° |
| C24 | C23 | C22 | C21 | 1.3° | 0.4° |
| C23 | C24 | C19 | C20 | 0.5° | 0.6° |
| C23 | C24 | C19 | H24 | 179.5° | 179.7° |
| C22 | C23 | C24 | C19 | 0.1° | 0.7° |
| C23 | C22 | C31 | N3 | 66.2° | 106.1° |
| C23 | C22 | C31 | C21 | 177.2° | 179.9° |
| C23 | C22 | C21 | C20 | 2.0° | 0.0° |
| C23 | C22 | C21 | C25 | 179.9° | 179.9° |
| C22 | C23 | C24 | H27 | 179.9° | 180.0° |
| C23 | C22 | C31 | H32 | 173.8° | 133.8° |
| C23 | C22 | C31 | H33 | 53.9° | 13.9° |
| C24 | C19 | C20 | H24 | 180.0° | 179.7° |
| C24 | C19 | C20 | C21 | 0.2° | 0.3° |
| C24 | C19 | C20 | H25 | 179.8° | 179.7° |
| C19 | C24 | C23 | H26 | 179.9° | 180.0° |
| C35 | C34 | N4 | H39 | 120.5° | 119.9° |
| C35 | C34 | N4 | H40 | 120.5° | 119.9° |
| C34 | C35 | N3 | H41 | 119.6° | 120.0° |
| C34 | C35 | N3 | H42 | 119.6° | 119.9° |
| C34 | C35 | N3 | C31 | 169.6° | 176.8° |
| C34 | C35 | N3 | C32 | 67.7° | 59.3° |
| C35 | C34 | N4 | C36 | 157.5° | 176.8° |
| C35 | C34 | N4 | C33 | 49.0° | 59.3° |
| C35 | C34 | H39 | H40 | 118.4° | 120.0° |
| C34 | C35 | H41 | H42 | 121.2° | 120.0° |
| C34 | N4 | C36 | C37 | 20.5° | 56.5° |
| N4 | C34 | C35 | N3 | 59.7° | 58.4° |
| C34 | N4 | C36 | C33 | 151.1° | 123.8° |
| C34 | N4 | C36 | C39 | 159.0° | 123.8° |
| C34 | N4 | C33 | C32 | 46.8° | 59.3° |
| C34 | N4 | C33 | H37 | 73.7° | 179.3° |
| C34 | N4 | C33 | H38 | 167.4° | 60.6° |
| N4 | C34 | H39 | H40 | 118.4° | 120.1° |
| N4 | C34 | C35 | H41 | 59.9° | 178.4° |
| N4 | C34 | C35 | H42 | 179.3° | 61.5° |
| N5 | S3 | C41 | O4 | 116.0° | 112.0° |
| N5 | S3 | C41 | C37 | 179.9° | 180.0° |
| N5 | S3 | C41 | C40 | 0.8° | 0.0° |
| S3 | N5 | C42 | C40 | 0.1° | 0.0° |
| S3 | N5 | C42 | N6 | 179.4° | 180.0° |
| S3 | C41 | C37 | C40 | 179.2° | 180.0° |
| S3 | C41 | C37 | C36 | 179.7° | 180.0° |
| C41 | S3 | N5 | C42 | 0.5° | 0.0° |
| S3 | C41 | C40 | C42 | 0.8° | 0.0° |
| S3 | C41 | C40 | C38 | 179.8° | 179.7° |
| S3 | C41 | C37 | H43 | 0.3° | 0.0° |
| O4 | S3 | C41 | C37 | 63.9° | 68.0° |
| O4 | S3 | N5 | C42 | 115.6° | 112.0° |
| O4 | S3 | C41 | C40 | 116.8° | 112.0° |
| O2 | S2 | N6 | C42 | 61.9° | 178.5° |
| O2 | S2 | N6 | O1 | 129.8° | 132.9° |
| O2 | S2 | N6 | C14 | 115.8° | 113.5° |
| O2 | S2 | O1 | C14 | 129.0° | 122.9° |
| O2 | S2 | C14 | C13 | 17.8° | 23.5° |
| O2 | S2 | C14 | C15 | 163.1° | 156.4° |
| O2 | S2 | N6 | H46 | 118.2° | 1.5° |
| C41 | C37 | C36 | H43 | 180.0° | 179.9° |
| C41 | C37 | C36 | N4 | 178.9° | 179.9° |
| C41 | C37 | C36 | C39 | 1.6° | 0.2° |
| C37 | C41 | C40 | C42 | 179.8° | 180.0° |
| C37 | C41 | C40 | C38 | 0.4° | 0.3° |
| C36 | C37 | C41 | C40 | 1.1° | 0.1° |
| C37 | C36 | N4 | C39 | 179.5° | 179.7° |
| C37 | C36 | N4 | C33 | 171.6° | 179.7° |
| C37 | C36 | C39 | C38 | 1.5° | 0.2° |
| C37 | C36 | C39 | H45 | 178.5° | 179.8° |
| N5 | C42 | C40 | C41 | 0.5° | 0.0° |
| N5 | C42 | C40 | N6 | 179.6° | 180.0° |
| N5 | C42 | C40 | C38 | 179.8° | 179.7° |
| N5 | C42 | N6 | S2 | 17.5° | 0.1° |
| N5 | C42 | N6 | H46 | 162.5° | 180.0° |
| C41 | C40 | C42 | C38 | 179.3° | 179.6° |
| C41 | C40 | C42 | N6 | 179.9° | 180.0° |
| C41 | C40 | C38 | C39 | 0.3° | 0.3° |
| C40 | C41 | C37 | H43 | 178.9° | 180.0° |
| C41 | C40 | C38 | H44 | 179.7° | 179.7° |
| C35 | N3 | C31 | C32 | 120.3° | 123.8° |
| C35 | N3 | C31 | C22 | 172.2° | 163.9° |
| C35 | N3 | C32 | C33 | 66.1° | 59.3° |
| C35 | N3 | C31 | H32 | 52.1° | 43.9° |
| C35 | N3 | C31 | H33 | 67.8° | 76.1° |
| C35 | N3 | C32 | H35 | 53.7° | 60.7° |
| C35 | N3 | C32 | H36 | 174.1° | 179.3° |
| N3 | C35 | C34 | H39 | 60.8° | 178.4° |
| N3 | C35 | C34 | H40 | 179.8° | 61.6° |
| N3 | C35 | H41 | H42 | 121.2° | 120.0° |
| N3 | C31 | C22 | H32 | 120.1° | 120.0° |
| N3 | C31 | C22 | H33 | 120.1° | 120.0° |
| N3 | C31 | C22 | C21 | 111.0° | 73.8° |
| C31 | N3 | C32 | C33 | 170.9° | 176.8° |
| N3 | C31 | H32 | H33 | 119.8° | 120.0° |
| C31 | N3 | C32 | H35 | 69.3° | 63.3° |
| C31 | N3 | C32 | H36 | 51.1° | 56.8° |
| C31 | N3 | C35 | H41 | 70.8° | 56.8° |
| C31 | N3 | C35 | H42 | 50.0° | 63.2° |
| C32 | N3 | C31 | C22 | 51.9° | 72.3° |
| N3 | C32 | C33 | N4 | 55.7° | 58.4° |
| N3 | C32 | C33 | H35 | 119.8° | 119.9° |
| N3 | C32 | C33 | H36 | 119.8° | 120.1° |
| C32 | N3 | C31 | H32 | 68.2° | 167.7° |
| C32 | N3 | C31 | H33 | 171.9° | 47.8° |
| N3 | C32 | H35 | H36 | 120.6° | 120.1° |
| N3 | C32 | C33 | H37 | 64.8° | 178.4° |
| N3 | C32 | C33 | H38 | 176.3° | 61.6° |
| C32 | N3 | C35 | H41 | 51.9° | 179.3° |
| C32 | N3 | C35 | H42 | 172.7° | 60.7° |
| C31 | C22 | C21 | C20 | 179.1° | 179.9° |
| C31 | C22 | C21 | C25 | 2.8° | 0.0° |
| C31 | C22 | C23 | H26 | 1.5° | 0.4° |
| C22 | C31 | H32 | H33 | 119.8° | 120.0° |
| C36 | N4 | C33 | C32 | 159.4° | 176.8° |
| N4 | C36 | C39 | C38 | 179.0° | 180.0° |
| C36 | N4 | C33 | H37 | 80.0° | 56.8° |
| C36 | N4 | C33 | H38 | 38.9° | 63.2° |
| C36 | N4 | C34 | H39 | 82.0° | 56.9° |
| C36 | N4 | C34 | H40 | 36.9° | 63.2° |
| N4 | C36 | C37 | H43 | 1.1° | 0.0° |
| N4 | C36 | C39 | H45 | 1.0° | 0.1° |
| C39 | C36 | N4 | C33 | 8.0° | 0.0° |
| C36 | C39 | C38 | C40 | 0.8° | 0.0° |
| C36 | C39 | C38 | H45 | 180.0° | 180.0° |
| C39 | C36 | C37 | H43 | 178.5° | 179.8° |
| C36 | C39 | C38 | H44 | 179.2° | 179.9° |
| N4 | C33 | C32 | H37 | 120.5° | 120.0° |
| N4 | C33 | C32 | H38 | 120.5° | 120.0° |
| N4 | C33 | C32 | H35 | 64.1° | 61.6° |
| N4 | C33 | C32 | H36 | 175.5° | 178.4° |
| N4 | C33 | H37 | H38 | 118.3° | 120.1° |
| C33 | N4 | C34 | H39 | 71.5° | 179.2° |
| C33 | N4 | C34 | H40 | 169.6° | 60.6° |
| C40 | C42 | N6 | S2 | 163.0° | 179.9° |
| C42 | C40 | C38 | C39 | 179.5° | 179.9° |
| C42 | C40 | C38 | H44 | 0.5° | 0.1° |
| C40 | C42 | N6 | H46 | 17.0° | 0.0° |
| N6 | C42 | C40 | C38 | 0.6° | 0.4° |
| C42 | N6 | S2 | H46 | 180.0° | 179.9° |
| C42 | N6 | S2 | O1 | 168.3° | 48.5° |
| C42 | N6 | S2 | C14 | 54.0° | 65.0° |
| C40 | C38 | C39 | H44 | 180.0° | 180.0° |
| C40 | C38 | C39 | H45 | 179.2° | 179.9° |
| C22 | C21 | C20 | C19 | 1.4° | 0.0° |
| C22 | C21 | C20 | C25 | 178.4° | 180.0° |
| C22 | C21 | C25 | C26 | 59.5° | 123.8° |
| C22 | C21 | C25 | C30 | 122.9° | 56.5° |
| C22 | C21 | C20 | H25 | 178.6° | 180.0° |
| C21 | C22 | C23 | H26 | 178.7° | 179.7° |
| C21 | C22 | C31 | H32 | 9.1° | 46.3° |
| C21 | C22 | C31 | H33 | 128.9° | 166.2° |
| C19 | C20 | C21 | H25 | 180.0° | 180.0° |
| C19 | C20 | C21 | C25 | 179.8° | 180.0° |
| C20 | C19 | C24 | H27 | 179.5° | 179.9° |
| C33 | C32 | H35 | H36 | 120.6° | 120.0° |
| C32 | C33 | H37 | H38 | 118.3° | 120.0° |
| N6 | S2 | O1 | C14 | 112.8° | 114.1° |
| N6 | S2 | C14 | C13 | 95.3° | 90.0° |
| N6 | S2 | C14 | C15 | 83.8° | 90.1° |
| O1 | S2 | C14 | C13 | 153.9° | 156.4° |
| O1 | S2 | C14 | C15 | 26.9° | 23.5° |
| O1 | S2 | N6 | H46 | 11.6° | 131.4° |
| S2 | C14 | C13 | C15 | 179.1° | 180.0° |
| S2 | C14 | C13 | C18 | 179.6° | 180.0° |
| S2 | C14 | C15 | C16 | 178.9° | 180.0° |
| S2 | C14 | C13 | H21 | 0.4° | 0.3° |
| S2 | C14 | C15 | H22 | 1.1° | 0.0° |
| C14 | S2 | N6 | H46 | 126.0° | 115.0° |
| C20 | C21 | C25 | C26 | 118.7° | 56.2° |
| C20 | C21 | C25 | C30 | 58.9° | 123.5° |
| C21 | C20 | C19 | H24 | 179.8° | 180.0° |
| C21 | C25 | C26 | C30 | 177.6° | 179.7° |
| C21 | C25 | C26 | C27 | 178.1° | 179.9° |
| C21 | C25 | C30 | C29 | 178.3° | 179.7° |
| C25 | C21 | C20 | H25 | 0.2° | 0.0° |
| C21 | C25 | C26 | H28 | 1.9° | 0.0° |
| C21 | C25 | C30 | H31 | 1.7° | 0.0° |
| C14 | C13 | C18 | H21 | 180.0° | 179.7° |
| C14 | C13 | C18 | C17 | 0.4° | 0.1° |
| C13 | C14 | C15 | C16 | 0.2° | 0.0° |
| C13 | C14 | C15 | H22 | 179.8° | 180.0° |
| C14 | C13 | C18 | H23 | 179.6° | 180.0° |
| C18 | C13 | C14 | C15 | 0.5° | 0.0° |
| C13 | C18 | C17 | H23 | 180.0° | 179.9° |
| C13 | C18 | C17 | C16 | 0.4° | 0.1° |
| C13 | C18 | C17 | N2 | 179.4° | 180.0° |
| C14 | C15 | C16 | H22 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 1.0° | 0.0° |
| C14 | C15 | C16 | N7 | 179.3° | 180.0° |
| C15 | C14 | C13 | H21 | 179.5° | 179.7° |
| C25 | C26 | C27 | H28 | 180.0° | 179.9° |
| C26 | C25 | C30 | C29 | 0.6° | 0.6° |
| C25 | C26 | C27 | C28 | 0.5° | 0.1° |
| C25 | C26 | C27 | H29 | 179.6° | 180.0° |
| C26 | C25 | C30 | H31 | 179.4° | 179.7° |
| C30 | C25 | C26 | C27 | 0.4° | 0.2° |
| C25 | C30 | C29 | H31 | 180.0° | 179.7° |
| C25 | C30 | C29 | C28 | 0.8° | 0.6° |
| C30 | C25 | C26 | H28 | 179.5° | 179.7° |
| C25 | C30 | C29 | H30 | 179.2° | 179.7° |
| C26 | C27 | C28 | H29 | 180.0° | 179.9° |
| C26 | C27 | C28 | C29 | 0.6° | 0.0° |
| C26 | C27 | C28 | CL1 | 179.6° | 180.0° |
| C18 | C17 | C16 | C15 | 1.1° | 0.0° |
| C18 | C17 | C16 | N2 | 178.9° | 179.9° |
| C18 | C17 | C16 | N7 | 179.2° | 180.0° |
| C18 | C17 | N2 | C2 | 0.9° | 8.7° |
| C18 | C17 | N2 | H20 | 123.1° | 171.2° |
| C17 | C18 | C13 | H21 | 179.6° | 179.7° |
| C12 | C11 | C10 | H18 | 180.0° | 179.3° |
| C11 | C12 | C5 | H19 | 180.0° | 179.3° |
| C12 | C11 | C10 | C9 | 0.6° | 0.4° |
| C11 | C12 | C5 | S1 | 179.9° | 179.7° |
| C11 | C12 | C5 | C8 | 0.5° | 0.7° |
| C12 | C11 | C10 | H17 | 179.4° | 179.7° |
| C10 | C11 | C12 | C5 | 0.5° | 0.7° |
| C11 | C10 | C9 | H17 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 0.7° | 0.1° |
| C11 | C10 | C9 | H16 | 179.3° | 179.9° |
| C10 | C11 | C12 | H19 | 179.5° | 180.0° |
| C15 | C16 | C17 | N7 | 178.2° | 180.0° |
| C15 | C16 | C17 | N2 | 180.0° | 180.0° |
| C15 | C16 | N7 | O6 | 5.2° | 141.9° |
| C15 | C16 | N7 | O5 | 177.4° | 38.1° |
| C12 | C5 | S1 | C4 | 74.8° | 0.3° |
| C12 | C5 | S1 | C8 | 179.4° | 179.6° |
| C12 | C5 | C8 | C9 | 0.6° | 0.4° |
| C12 | C5 | C8 | H15 | 179.5° | 179.7° |
| C5 | C12 | C11 | H18 | 179.5° | 180.0° |
| C30 | C29 | C28 | C27 | 0.8° | 0.3° |
| C30 | C29 | C28 | H30 | 180.0° | 179.7° |
| C30 | C29 | C28 | CL1 | 179.5° | 179.7° |
| C27 | C28 | C29 | CL1 | 179.7° | 180.0° |
| C28 | C27 | C26 | H28 | 179.5° | 180.0° |
| C27 | C28 | C29 | H30 | 179.2° | 180.0° |
| C10 | C9 | C8 | C5 | 0.6° | 0.1° |
| C10 | C9 | C8 | H16 | 180.0° | 179.9° |
| C10 | C9 | C8 | H15 | 179.4° | 180.0° |
| C9 | C10 | C11 | H18 | 179.5° | 179.7° |
| C16 | C17 | N2 | C2 | 178.1° | 171.2° |
| C17 | C16 | N7 | O6 | 176.6° | 38.1° |
| C17 | C16 | N7 | O5 | 0.8° | 141.9° |
| C16 | C17 | N2 | H20 | 55.9° | 8.9° |
| C17 | C16 | C15 | H22 | 179.0° | 180.0° |
| C16 | C17 | C18 | H23 | 179.6° | 180.0° |
| C17 | N2 | C2 | C4 | 71.1° | 155.0° |
| N2 | C17 | C16 | N7 | 1.8° | 0.0° |
| C17 | N2 | C2 | H20 | 122.2° | 179.9° |
| C17 | N2 | C2 | C1 | 164.5° | 85.1° |
| C17 | N2 | C2 | H3 | 46.4° | 34.9° |
| N2 | C17 | C18 | H23 | 0.7° | 0.1° |
| C2 | C4 | S1 | H6 | 121.2° | 120.0° |
| C2 | C4 | S1 | H7 | 121.2° | 120.0° |
| C2 | C4 | S1 | C5 | 77.3° | 180.0° |
| C4 | C2 | N2 | C1 | 124.4° | 120.0° |
| C4 | C2 | N2 | H3 | 117.5° | 120.0° |
| C4 | C2 | C1 | H3 | 116.4° | 120.0° |
| C4 | C2 | C1 | C3 | 167.5° | 175.0° |
| C4 | C2 | C1 | H1 | 46.6° | 55.0° |
| C4 | C2 | C1 | H2 | 71.6° | 65.0° |
| C2 | C4 | H6 | H7 | 116.3° | 120.0° |
| C4 | C2 | N2 | H20 | 51.1° | 25.0° |
| C4 | S1 | C5 | C8 | 105.8° | 180.0° |
| S1 | C4 | C2 | N2 | 56.5° | 60.0° |
| S1 | C4 | C2 | C1 | 68.9° | 180.0° |
| S1 | C4 | C2 | H3 | 174.7° | 60.0° |
| S1 | C4 | H6 | H7 | 116.3° | 120.0° |
| C16 | N7 | O6 | O5 | 177.3° | 180.0° |
| N7 | C16 | C15 | H22 | 0.7° | 0.0° |
| S1 | C5 | C8 | C9 | 180.0° | 180.0° |
| C5 | S1 | C4 | H6 | 161.5° | 60.1° |
| C5 | S1 | C4 | H7 | 43.9° | 60.0° |
| S1 | C5 | C8 | H15 | 0.0° | 0.1° |
| S1 | C5 | C12 | H19 | 0.1° | 0.4° |
| C5 | C8 | C9 | H15 | 180.0° | 179.9° |
| C5 | C8 | C9 | H16 | 179.4° | 179.9° |
| C8 | C5 | C12 | H19 | 179.5° | 180.0° |
| C29 | C28 | C27 | H29 | 179.4° | 180.0° |
| C28 | C29 | C30 | H31 | 179.2° | 179.7° |
| N2 | C2 | C1 | H3 | 118.7° | 120.0° |
| N2 | C2 | C1 | C3 | 67.6° | 65.0° |
| N2 | C2 | C1 | H1 | 171.5° | 175.0° |
| N2 | C2 | C1 | H2 | 53.3° | 55.0° |
| N2 | C2 | C4 | H6 | 177.7° | 59.9° |
| N2 | C2 | C4 | H7 | 64.7° | 180.0° |
| C2 | C1 | C3 | H1 | 120.9° | 120.0° |
| C2 | C1 | C3 | H2 | 120.9° | 120.0° |
| C2 | C1 | C3 | N1 | 174.3° | 180.0° |
| C2 | C1 | H1 | H2 | 117.2° | 120.0° |
| C2 | C1 | C3 | H4 | 54.2° | 60.0° |
| C2 | C1 | C3 | H5 | 65.5° | 60.0° |
| C1 | C2 | C4 | H6 | 52.3° | 60.1° |
| C1 | C2 | C4 | H7 | 169.9° | 60.0° |
| C1 | C2 | N2 | H20 | 73.3° | 95.0° |
| CL1 | C28 | C27 | H29 | 0.4° | 0.0° |
| CL1 | C28 | C29 | H30 | 0.6° | 0.0° |
| C8 | C9 | C10 | H17 | 179.3° | 180.0° |
| C1 | C3 | N1 | H4 | 120.1° | 120.0° |
| C1 | C3 | N1 | H5 | 120.1° | 120.0° |
| C1 | C3 | N1 | C7 | 56.3° | 170.0° |
| C1 | C3 | N1 | C6 | 178.0° | 66.0° |
| C3 | C1 | H1 | H2 | 117.2° | 120.0° |
| C3 | C1 | C2 | H3 | 51.0° | 55.0° |
| C1 | C3 | H4 | H5 | 119.7° | 120.0° |
| C3 | N1 | C7 | C6 | 121.4° | 124.0° |
| N1 | C3 | C1 | H1 | 64.8° | 60.0° |
| N1 | C3 | C1 | H2 | 53.4° | 60.0° |
| N1 | C3 | H4 | H5 | 119.6° | 120.0° |
| C3 | N1 | C6 | H9 | 180.0° | 60.0° |
| C3 | N1 | C6 | H10 | 60.0° | 180.0° |
| C3 | N1 | C6 | H11 | 60.0° | 60.0° |
| C3 | N1 | C7 | H12 | 180.0° | 60.0° |
| C3 | N1 | C7 | H13 | 60.0° | 180.0° |
| C3 | N1 | C7 | H14 | 60.0° | 60.0° |
| C7 | N1 | C3 | H4 | 176.5° | 70.0° |
| C7 | N1 | C3 | H5 | 63.8° | 50.0° |
| C7 | N1 | C6 | H9 | 57.2° | 64.0° |
| C7 | N1 | C6 | H10 | 177.2° | 56.0° |
| C7 | N1 | C6 | H11 | 62.8° | 176.1° |
| N1 | C7 | H12 | H13 | 120.0° | 120.0° |
| N1 | C7 | H12 | H14 | 120.0° | 120.0° |
| N1 | C7 | H13 | H14 | 119.9° | 120.1° |
| C6 | N1 | C3 | H4 | 61.9° | 54.0° |
| C6 | N1 | C3 | H5 | 57.8° | 174.0° |
| N1 | C6 | H9 | H10 | 120.0° | 120.0° |
| N1 | C6 | H9 | H11 | 120.0° | 120.0° |
| N1 | C6 | H10 | H11 | 120.0° | 120.1° |
| C6 | N1 | C7 | H12 | 58.6° | 176.0° |
| C6 | N1 | C7 | H13 | 61.4° | 56.1° |
| C6 | N1 | C7 | H14 | 178.6° | 64.0° |
| H1 | C1 | C2 | H3 | 69.9° | 65.0° |
| H1 | C1 | C3 | H4 | 175.1° | 180.0° |
| H1 | C1 | C3 | H5 | 55.4° | 60.0° |
| H2 | C1 | C2 | H3 | 171.9° | 175.0° |
| H2 | C1 | C3 | H4 | 66.7° | 59.9° |
| H2 | C1 | C3 | H5 | 173.5° | 180.0° |
| H3 | C2 | C4 | H6 | 64.2° | 180.0° |
| H3 | C2 | C4 | H7 | 53.5° | 60.0° |
| H3 | C2 | N2 | H20 | 168.6° | 145.0° |
| H9 | C6 | H10 | H11 | 120.0° | 120.0° |
| H12 | C7 | H13 | H14 | 120.0° | 120.0° |
| H15 | C8 | C9 | H16 | 0.6° | 0.0° |
| H16 | C9 | C10 | H17 | 0.7° | 0.1° |
| H17 | C10 | C11 | H18 | 0.6° | 0.4° |
| H18 | C11 | C12 | H19 | 0.5° | 0.7° |
| H21 | C13 | C18 | H23 | 0.4° | 0.3° |
| H24 | C19 | C20 | H25 | 0.2° | 0.0° |
| H24 | C19 | C24 | H27 | 0.5° | 0.4° |
| H26 | C23 | C24 | H27 | 0.1° | 0.7° |
| H28 | C26 | C27 | H29 | 0.5° | 0.1° |
| H30 | C29 | C30 | H31 | 0.8° | 0.0° |
| H35 | C32 | C33 | H37 | 175.4° | 58.4° |
| H35 | C32 | C33 | H38 | 56.5° | 178.5° |
| H36 | C32 | C33 | H37 | 55.0° | 61.6° |
| H36 | C32 | C33 | H38 | 63.9° | 58.4° |
| H39 | C34 | C35 | H41 | 179.6° | 61.6° |
| H39 | C34 | C35 | H42 | 58.8° | 58.4° |
| H40 | C34 | C35 | H41 | 60.6° | 58.4° |
| H40 | C34 | C35 | H42 | 60.1° | 178.5° |
| H44 | C38 | C39 | H45 | 0.8° | 0.1° |
