9XM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C14 | sing | 1.53Å | 1.52Å | |
| C15 | N5 | sing | 1.47Å | 1.47Å | |
| O5 | C18 | doub | 1.22Å | 1.22Å | |
| C14 | N4 | sing | 1.47Å | 1.48Å | |
| N5 | C18 | sing | 1.35Å | 1.36Å | |
| N5 | C16 | sing | 1.47Å | 1.47Å | |
| C17 | N4 | sing | 1.47Å | 1.47Å | |
| C17 | C16 | sing | 1.53Å | 1.52Å | |
| N4 | S | sing | 1.66Å | 1.58Å | |
| C18 | N6 | sing | 1.35Å | 1.36Å | |
| O2 | C13 | doub | 1.22Å | 1.21Å | |
| C13 | O1 | sing | 1.35Å | 1.35Å | |
| C13 | N3 | sing | 1.35Å | 1.38Å | |
| O1 | C12 | sing | 1.45Å | 1.45Å | |
| N3 | S | sing | 1.66Å | 1.67Å | |
| O3 | S | doub | 1.42Å | 1.43Å | |
| N6 | C19 | sing | 1.39Å | 1.40Å | |
| S | O4 | doub | 1.42Å | 1.43Å | |
| N8 | C19 | doub | 1.33Å | 1.34Å | Aromatic |
| N8 | C22 | sing | 1.32Å | 1.34Å | Aromatic |
| C19 | C20 | sing | 1.40Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C12 | C8 | sing | 1.53Å | 1.52Å | |
| C22 | C21 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.53Å | 1.50Å | |
| O6 | C23 | doub | 1.22Å | 1.23Å | |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C8 | N2 | sing | 1.47Å | 1.47Å | |
| C20 | C23 | sing | 1.48Å | 1.50Å | |
| C20 | N7 | doub | 1.33Å | 1.34Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| C21 | N7 | sing | 1.32Å | 1.34Å | Aromatic |
| C23 | N9 | sing | 1.35Å | 1.34Å | |
| C9 | N2 | sing | 1.47Å | 1.47Å | |
| C5 | C6 | sing | 1.51Å | 1.53Å | |
| C5 | N1 | sing | 1.46Å | 1.46Å | |
| C6 | O | doub | 1.21Å | 1.21Å | |
| C28 | C24 | sing | 1.54Å | 1.54Å | |
| C28 | C27 | sing | 1.51Å | 1.50Å | |
| N9 | C24 | sing | 1.47Å | 1.46Å | |
| C29 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | C30 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | N1 | sing | 1.36Å | 1.37Å | |
| C4 | N | doub | 1.30Å | 1.28Å | |
| N1 | C33 | sing | 1.35Å | 1.39Å | |
| C24 | C25 | sing | 1.54Å | 1.54Å | |
| C27 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C30 | C31 | doub | 1.38Å | 1.38Å | Aromatic |
| N | C3 | sing | 1.36Å | 1.39Å | |
| C33 | O7 | doub | 1.22Å | 1.22Å | |
| C33 | C34 | sing | 1.47Å | 1.46Å | |
| C26 | C25 | sing | 1.51Å | 1.50Å | |
| C26 | C32 | doub | 1.38Å | 1.39Å | Aromatic |
| C31 | C32 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C34 | doub | 1.41Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C34 | C35 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C35 | C | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | BR | sing | 1.89Å | 1.90Å | |
| C | CL | sing | 1.74Å | 1.73Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.08Å | 1.08Å | |
| C22 | H15 | sing | 1.08Å | 1.08Å | |
| C24 | H16 | sing | 1.09Å | 1.10Å | |
| C28 | H17 | sing | 1.09Å | 1.10Å | |
| C28 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| C14 | H23 | sing | 1.09Å | 1.10Å | |
| C16 | H24 | sing | 1.09Å | 1.10Å | |
| C16 | H25 | sing | 1.09Å | 1.10Å | |
| C2 | H26 | sing | 1.08Å | 1.08Å | |
| C25 | H27 | sing | 1.09Å | 1.10Å | |
| C25 | H28 | sing | 1.09Å | 1.10Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| C32 | H32 | sing | 1.08Å | 1.08Å | |
| C35 | H33 | sing | 1.08Å | 1.08Å | |
| C9 | H34 | sing | 1.09Å | 1.10Å | |
| C9 | H35 | sing | 1.09Å | 1.10Å | |
| N2 | H36 | sing | 1.01Å | 1.00Å | |
| N6 | H38 | sing | 0.97Å | 1.00Å | |
| N9 | H39 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C15 | N5 | 110.2° | 108.6° |
| C15 | C14 | N4 | 109.4° | 108.6° |
| C14 | C15 | H10 | 109.3° | 109.7° |
| C14 | C15 | H11 | 109.3° | 109.6° |
| C15 | C14 | H22 | 109.5° | 109.7° |
| C15 | C14 | H23 | 109.5° | 109.6° |
| C15 | N5 | C18 | 119.9° | 120.6° |
| C15 | N5 | C16 | 112.8° | 118.8° |
| N5 | C15 | H10 | 109.3° | 109.6° |
| N5 | C15 | H11 | 109.3° | 109.6° |
| O5 | C18 | N5 | 121.1° | 120.0° |
| O5 | C18 | N6 | 123.5° | 120.0° |
| C14 | N4 | C17 | 113.2° | 118.8° |
| C14 | N4 | S | 116.2° | 120.6° |
| N4 | C14 | H22 | 109.5° | 109.6° |
| N4 | C14 | H23 | 109.5° | 109.6° |
| C18 | N5 | C16 | 119.5° | 120.6° |
| N5 | C18 | N6 | 115.5° | 120.0° |
| N5 | C16 | C17 | 110.0° | 108.6° |
| N5 | C16 | H24 | 109.3° | 109.6° |
| N5 | C16 | H25 | 109.3° | 109.7° |
| N4 | C17 | C16 | 109.0° | 108.7° |
| C17 | N4 | S | 114.2° | 120.6° |
| N4 | C17 | H12 | 109.6° | 109.6° |
| N4 | C17 | H13 | 109.6° | 109.7° |
| C16 | C17 | H12 | 109.6° | 109.6° |
| C16 | C17 | H13 | 109.6° | 109.6° |
| C17 | C16 | H24 | 109.3° | 109.6° |
| C17 | C16 | H25 | 109.4° | 109.7° |
| N4 | S | N3 | 108.9° | 107.2° |
| N4 | S | O3 | 105.1° | 106.4° |
| N4 | S | O4 | 107.9° | 106.4° |
| C18 | N6 | C19 | 132.2° | 120.0° |
| C18 | N6 | H38 | 113.9° | 119.9° |
| O2 | C13 | O1 | 125.4° | 120.0° |
| O2 | C13 | N3 | 125.4° | 120.0° |
| O1 | C13 | N3 | 109.1° | 120.0° |
| C13 | O1 | C12 | 117.2° | 117.0° |
| C13 | N3 | S | 121.6° | 120.0° |
| C13 | N3 | H1 | 119.2° | 120.0° |
| O1 | C12 | C11 | 107.2° | 109.5° |
| O1 | C12 | C8 | 109.3° | 109.5° |
| O1 | C12 | H21 | 110.0° | 109.6° |
| N3 | S | O3 | 110.6° | 106.4° |
| N3 | S | O4 | 103.9° | 106.4° |
| S | N3 | H1 | 119.2° | 120.0° |
| O3 | S | O4 | 120.2° | 123.1° |
| N6 | C19 | N8 | 117.7° | 120.2° |
| N6 | C19 | C20 | 120.1° | 120.1° |
| C19 | N6 | H38 | 113.9° | 120.1° |
| C19 | N8 | C22 | 115.7° | 120.0° |
| N8 | C19 | C20 | 122.2° | 119.7° |
| N8 | C22 | C21 | 122.3° | 120.3° |
| N8 | C22 | H15 | 118.8° | 119.9° |
| C19 | C20 | C23 | 122.8° | 120.2° |
| C19 | C20 | N7 | 121.5° | 119.6° |
| C12 | C11 | C10 | 110.9° | 109.2° |
| C11 | C12 | C8 | 112.2° | 109.3° |
| C12 | C11 | H19 | 109.1° | 109.5° |
| C12 | C11 | H20 | 109.1° | 109.6° |
| C11 | C12 | H21 | 109.1° | 109.5° |
| C11 | C10 | C9 | 110.3° | 109.3° |
| C11 | C10 | H8 | 109.2° | 109.5° |
| C11 | C10 | H9 | 109.3° | 109.5° |
| C10 | C11 | H19 | 109.1° | 109.5° |
| C10 | C11 | H20 | 109.1° | 109.5° |
| C12 | C8 | C7 | 113.8° | 109.4° |
| C12 | C8 | N2 | 108.8° | 109.5° |
| C12 | C8 | H7 | 107.6° | 109.5° |
| C8 | C12 | H21 | 109.0° | 109.5° |
| C22 | C21 | N7 | 122.4° | 120.3° |
| C22 | C21 | H14 | 118.8° | 119.8° |
| C21 | C22 | H15 | 118.9° | 119.8° |
| C10 | C9 | N2 | 111.5° | 109.5° |
| C9 | C10 | H8 | 109.3° | 109.5° |
| C9 | C10 | H9 | 109.2° | 109.5° |
| C10 | C9 | H34 | 108.9° | 109.5° |
| C10 | C9 | H35 | 108.9° | 109.5° |
| O6 | C23 | C20 | 121.5° | 120.0° |
| O6 | C23 | N9 | 123.1° | 120.0° |
| C7 | C8 | N2 | 110.7° | 109.5° |
| C8 | C7 | C6 | 114.2° | 109.5° |
| C8 | C7 | H5 | 108.3° | 109.5° |
| C8 | C7 | H6 | 108.3° | 109.5° |
| C7 | C8 | H7 | 107.5° | 109.5° |
| C8 | N2 | C9 | 114.7° | 111.2° |
| N2 | C8 | H7 | 108.3° | 109.5° |
| C8 | N2 | H36 | 108.1° | 111.0° |
| C23 | C20 | N7 | 115.7° | 120.2° |
| C20 | C23 | N9 | 115.4° | 120.0° |
| C20 | N7 | C21 | 115.9° | 120.0° |
| C7 | C6 | C5 | 116.1° | 120.0° |
| C7 | C6 | O | 121.8° | 120.0° |
| C6 | C7 | H5 | 108.3° | 109.5° |
| C6 | C7 | H6 | 108.3° | 109.5° |
| N7 | C21 | H14 | 118.8° | 119.9° |
| C23 | N9 | C24 | 122.2° | 120.0° |
| C23 | N9 | H39 | 118.9° | 120.0° |
| N2 | C9 | H34 | 109.0° | 109.4° |
| N2 | C9 | H35 | 108.9° | 109.5° |
| C9 | N2 | H36 | 108.1° | 111.0° |
| C6 | C5 | N1 | 112.3° | 109.5° |
| C5 | C6 | O | 122.1° | 120.0° |
| C6 | C5 | H3 | 108.8° | 109.4° |
| C6 | C5 | H4 | 108.7° | 109.5° |
| C5 | N1 | C4 | 120.2° | 119.7° |
| C5 | N1 | C33 | 118.1° | 119.7° |
| N1 | C5 | H3 | 108.7° | 109.5° |
| N1 | C5 | H4 | 108.8° | 109.5° |
| C24 | C28 | C27 | 102.4° | 105.2° |
| C28 | C24 | N9 | 112.7° | 111.0° |
| C28 | C24 | C25 | 104.2° | 102.4° |
| C28 | C24 | H16 | 108.7° | 110.8° |
| C24 | C28 | H17 | 111.2° | 110.3° |
| C24 | C28 | H18 | 111.2° | 110.3° |
| C28 | C27 | C29 | 129.8° | 130.4° |
| C28 | C27 | C26 | 110.2° | 109.8° |
| C27 | C28 | H17 | 111.2° | 110.3° |
| C27 | C28 | H18 | 111.2° | 110.3° |
| N9 | C24 | C25 | 112.5° | 110.8° |
| N9 | C24 | H16 | 109.7° | 110.7° |
| C24 | N9 | H39 | 118.9° | 120.0° |
| C27 | C29 | C30 | 119.9° | 120.2° |
| C29 | C27 | C26 | 119.9° | 119.8° |
| C27 | C29 | H29 | 120.0° | 119.9° |
| C29 | C30 | C31 | 120.2° | 119.9° |
| C30 | C29 | H29 | 120.1° | 119.9° |
| C29 | C30 | H30 | 119.9° | 120.1° |
| N1 | C4 | N | 126.3° | 123.4° |
| C4 | N1 | C33 | 121.7° | 120.6° |
| N1 | C4 | H2 | 116.8° | 118.3° |
| C4 | N | C3 | 116.4° | 121.6° |
| N | C4 | H2 | 116.8° | 118.3° |
| N1 | C33 | O7 | 121.5° | 121.3° |
| N1 | C33 | C34 | 113.9° | 117.4° |
| C24 | C25 | C26 | 102.8° | 105.2° |
| C25 | C24 | H16 | 108.8° | 110.8° |
| C24 | C25 | H27 | 111.1° | 110.3° |
| C24 | C25 | H28 | 111.1° | 110.3° |
| C27 | C26 | C25 | 110.2° | 109.7° |
| C27 | C26 | C32 | 119.9° | 119.9° |
| C30 | C31 | C32 | 120.1° | 119.9° |
| C31 | C30 | H30 | 119.9° | 120.0° |
| C30 | C31 | H31 | 120.0° | 120.0° |
| N | C3 | C34 | 122.1° | 119.0° |
| N | C3 | C2 | 118.3° | 121.6° |
| O7 | C33 | C34 | 124.5° | 121.3° |
| C33 | C34 | C3 | 119.6° | 118.0° |
| C33 | C34 | C35 | 120.2° | 121.9° |
| C25 | C26 | C32 | 129.9° | 130.4° |
| C26 | C25 | H27 | 111.1° | 110.3° |
| C26 | C25 | H28 | 111.1° | 110.3° |
| C26 | C32 | C31 | 120.0° | 120.2° |
| C26 | C32 | H32 | 120.0° | 119.9° |
| C32 | C31 | H31 | 120.0° | 120.0° |
| C31 | C32 | H32 | 120.0° | 119.8° |
| C34 | C3 | C2 | 119.6° | 119.4° |
| C3 | C34 | C35 | 120.3° | 120.1° |
| C3 | C2 | C1 | 119.6° | 119.7° |
| C3 | C2 | H26 | 120.2° | 120.2° |
| C34 | C35 | C | 119.5° | 119.5° |
| C34 | C35 | H33 | 120.2° | 120.2° |
| C2 | C1 | C | 120.6° | 120.8° |
| C2 | C1 | BR | 118.4° | 119.6° |
| C1 | C2 | H26 | 120.2° | 120.2° |
| C35 | C | C1 | 120.3° | 120.6° |
| C35 | C | CL | 118.7° | 119.7° |
| C | C35 | H33 | 120.3° | 120.2° |
| C | C1 | BR | 121.0° | 119.6° |
| C1 | C | CL | 120.9° | 119.7° |
| H3 | C5 | H4 | 109.5° | 109.4° |
| H5 | C7 | H6 | 109.5° | 109.5° |
| H8 | C10 | H9 | 109.5° | 109.5° |
| H10 | C15 | H11 | 109.5° | 109.7° |
| H12 | C17 | H13 | 109.5° | 109.7° |
| H17 | C28 | H18 | 109.5° | 110.3° |
| H19 | C11 | H20 | 109.5° | 109.6° |
| H22 | C14 | H23 | 109.5° | 109.8° |
| H24 | C16 | H25 | 109.5° | 109.7° |
| H27 | C25 | H28 | 109.5° | 110.3° |
| H34 | C9 | H35 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C15 | N5 | H10 | 120.1° | 119.8° |
| C14 | C15 | N5 | H11 | 120.1° | 119.8° |
| C15 | C14 | N4 | H22 | 120.0° | 119.8° |
| C15 | C14 | N4 | H23 | 120.0° | 119.7° |
| C14 | C15 | N5 | C18 | 108.2° | 124.7° |
| C14 | C15 | N5 | C16 | 40.9° | 55.3° |
| C15 | C14 | N4 | C17 | 19.9° | 55.3° |
| C15 | C14 | N4 | S | 155.1° | 124.7° |
| C14 | C15 | H10 | H11 | 119.7° | 120.5° |
| C15 | C14 | H22 | H23 | 120.0° | 120.4° |
| C15 | N5 | C18 | O5 | 22.2° | 5.3° |
| N5 | C15 | C14 | N4 | 64.2° | 49.5° |
| C15 | N5 | C18 | C16 | 147.0° | 180.0° |
| C15 | N5 | C16 | C17 | 21.3° | 55.2° |
| C15 | N5 | C18 | N6 | 156.5° | 174.6° |
| N5 | C15 | H10 | H11 | 119.7° | 120.3° |
| N5 | C15 | C14 | H22 | 55.7° | 70.3° |
| N5 | C15 | C14 | H23 | 175.8° | 169.1° |
| C15 | N5 | C16 | H24 | 141.4° | 174.9° |
| C15 | N5 | C16 | H25 | 98.8° | 64.6° |
| O5 | C18 | N5 | N6 | 178.7° | 179.9° |
| O5 | C18 | N5 | C16 | 169.1° | 174.6° |
| O5 | C18 | N6 | C19 | 10.0° | 5.4° |
| O5 | C18 | N6 | H38 | 170.0° | 174.7° |
| C14 | N4 | C17 | S | 136.1° | 180.0° |
| C14 | N4 | C17 | C16 | 41.4° | 55.3° |
| C14 | N4 | S | N3 | 44.1° | 90.0° |
| C14 | N4 | S | O3 | 162.6° | 156.4° |
| C14 | N4 | S | O4 | 68.1° | 23.6° |
| N4 | C14 | C15 | H10 | 55.9° | 70.3° |
| N4 | C14 | C15 | H11 | 175.7° | 169.2° |
| C14 | N4 | C17 | H12 | 161.3° | 175.0° |
| C14 | N4 | C17 | H13 | 78.6° | 64.5° |
| N4 | C14 | H22 | H23 | 120.0° | 120.4° |
| C18 | N5 | C16 | C17 | 170.5° | 124.8° |
| N5 | C18 | N6 | C19 | 171.3° | 174.7° |
| C18 | N5 | C15 | H10 | 131.7° | 115.4° |
| C18 | N5 | C15 | H11 | 11.9° | 5.0° |
| C18 | N5 | C16 | H24 | 69.4° | 5.1° |
| C18 | N5 | C16 | H25 | 50.4° | 115.4° |
| N5 | C18 | N6 | H38 | 8.7° | 5.2° |
| N5 | C16 | C17 | N4 | 65.1° | 49.5° |
| N5 | C16 | C17 | H24 | 120.1° | 119.7° |
| N5 | C16 | C17 | H25 | 120.1° | 119.9° |
| C16 | N5 | C18 | N6 | 9.5° | 5.5° |
| C16 | N5 | C15 | H10 | 79.2° | 64.6° |
| C16 | N5 | C15 | H11 | 161.0° | 175.0° |
| N5 | C16 | C17 | H12 | 175.0° | 169.2° |
| N5 | C16 | C17 | H13 | 54.8° | 70.3° |
| N5 | C16 | H24 | H25 | 119.8° | 120.5° |
| N4 | C17 | C16 | H12 | 119.9° | 119.7° |
| N4 | C17 | C16 | H13 | 119.9° | 119.8° |
| C17 | N4 | S | N3 | 178.8° | 90.0° |
| C17 | N4 | S | O3 | 62.7° | 23.6° |
| C17 | N4 | S | O4 | 66.7° | 156.4° |
| N4 | C17 | H12 | H13 | 120.2° | 120.5° |
| C17 | N4 | C14 | H22 | 100.1° | 64.5° |
| C17 | N4 | C14 | H23 | 139.9° | 174.9° |
| N4 | C17 | C16 | H24 | 174.8° | 169.1° |
| N4 | C17 | C16 | H25 | 55.0° | 70.4° |
| C16 | C17 | N4 | S | 94.7° | 124.7° |
| C16 | C17 | H12 | H13 | 120.2° | 120.4° |
| C17 | C16 | H24 | H25 | 119.8° | 120.4° |
| N4 | S | N3 | C13 | 95.9° | 65.0° |
| N4 | S | N3 | O3 | 115.0° | 113.5° |
| N4 | S | N3 | O4 | 114.8° | 113.6° |
| N4 | S | O3 | O4 | 121.7° | 122.9° |
| N4 | S | N3 | H1 | 84.1° | 115.0° |
| S | N4 | C17 | H12 | 25.2° | 5.0° |
| S | N4 | C17 | H13 | 145.4° | 115.5° |
| S | N4 | C14 | H22 | 35.1° | 115.4° |
| S | N4 | C14 | H23 | 84.9° | 5.1° |
| C18 | N6 | C19 | H38 | 180.0° | 179.9° |
| C18 | N6 | C19 | N8 | 15.8° | 5.5° |
| C18 | N6 | C19 | C20 | 162.2° | 174.4° |
| O2 | C13 | O1 | N3 | 176.2° | 180.0° |
| O2 | C13 | O1 | C12 | 119.8° | 0.0° |
| O2 | C13 | N3 | S | 1.0° | 0.0° |
| O2 | C13 | N3 | H1 | 179.0° | 180.0° |
| O1 | C13 | N3 | S | 177.2° | 180.0° |
| C13 | O1 | C12 | C11 | 137.6° | 90.0° |
| C13 | O1 | C12 | C8 | 100.6° | 150.2° |
| O1 | C13 | N3 | H1 | 2.7° | 0.0° |
| C13 | O1 | C12 | H21 | 19.1° | 30.1° |
| N3 | C13 | O1 | C12 | 56.5° | 180.0° |
| C13 | N3 | S | H1 | 180.0° | 180.0° |
| C13 | N3 | S | O3 | 19.0° | 178.6° |
| C13 | N3 | S | O4 | 149.3° | 48.5° |
| O1 | C12 | C11 | C8 | 120.0° | 119.9° |
| O1 | C12 | C11 | H21 | 119.1° | 120.1° |
| O1 | C12 | C11 | C10 | 112.2° | 177.6° |
| O1 | C12 | C8 | H21 | 120.3° | 120.1° |
| O1 | C12 | C8 | C7 | 68.6° | 60.9° |
| O1 | C12 | C8 | N2 | 167.5° | 179.1° |
| O1 | C12 | C8 | H7 | 50.4° | 59.1° |
| O1 | C12 | C11 | H19 | 127.5° | 57.7° |
| O1 | C12 | C11 | H20 | 8.0° | 62.5° |
| N3 | S | O3 | O4 | 120.9° | 122.9° |
| O3 | S | N3 | H1 | 160.9° | 1.4° |
| N6 | C19 | N8 | C20 | 178.0° | 179.9° |
| N6 | C19 | N8 | C22 | 177.0° | 180.0° |
| N6 | C19 | C20 | C23 | 4.5° | 0.1° |
| N6 | C19 | C20 | N7 | 176.4° | 179.8° |
| O4 | S | N3 | H1 | 30.7° | 131.4° |
| C19 | N8 | C22 | C21 | 0.2° | 0.2° |
| N8 | C19 | C20 | C23 | 177.5° | 180.0° |
| N8 | C19 | C20 | N7 | 1.6° | 0.3° |
| C19 | N8 | C22 | H15 | 179.8° | 180.0° |
| N8 | C19 | N6 | H38 | 164.2° | 174.5° |
| C22 | N8 | C19 | C20 | 0.9° | 0.0° |
| N8 | C22 | C21 | H15 | 180.0° | 179.7° |
| N8 | C22 | C21 | N7 | 0.9° | 0.3° |
| N8 | C22 | C21 | H14 | 179.1° | 179.8° |
| C19 | C20 | C23 | O6 | 13.6° | 5.7° |
| C19 | C20 | C23 | N7 | 179.1° | 179.7° |
| C19 | C20 | N7 | C21 | 0.9° | 0.3° |
| C19 | C20 | C23 | N9 | 166.3° | 174.4° |
| C20 | C19 | N6 | H38 | 17.8° | 5.5° |
| C12 | C11 | C10 | H19 | 120.2° | 119.9° |
| C12 | C11 | C10 | H20 | 120.2° | 119.9° |
| C11 | C12 | C8 | H21 | 120.9° | 119.9° |
| C12 | C11 | C10 | C9 | 58.0° | 57.7° |
| C11 | C12 | C8 | C7 | 172.7° | 179.2° |
| C11 | C12 | C8 | N2 | 48.7° | 59.2° |
| C11 | C12 | C8 | H7 | 68.4° | 60.8° |
| C12 | C11 | C10 | H8 | 178.1° | 62.3° |
| C12 | C11 | C10 | H9 | 62.1° | 177.6° |
| C12 | C11 | H19 | H20 | 119.4° | 120.2° |
| C10 | C11 | C12 | C8 | 7.8° | 57.7° |
| C11 | C10 | C9 | H8 | 120.1° | 120.0° |
| C11 | C10 | C9 | H9 | 120.1° | 119.9° |
| C11 | C10 | C9 | N2 | 49.4° | 59.2° |
| C11 | C10 | H8 | H9 | 119.6° | 120.1° |
| C10 | C11 | H19 | H20 | 119.3° | 120.1° |
| C10 | C11 | C12 | H21 | 128.7° | 62.3° |
| C11 | C10 | C9 | H34 | 70.9° | 179.2° |
| C11 | C10 | C9 | H35 | 169.7° | 60.8° |
| C12 | C8 | C7 | N2 | 122.9° | 120.0° |
| C12 | C8 | C7 | H7 | 119.0° | 120.0° |
| C12 | C8 | N2 | H7 | 116.7° | 120.0° |
| C12 | C8 | C7 | C6 | 48.4° | 175.0° |
| C12 | C8 | N2 | C9 | 59.5° | 61.8° |
| C12 | C8 | C7 | H5 | 169.1° | 65.0° |
| C12 | C8 | C7 | H6 | 72.3° | 55.0° |
| C8 | C12 | C11 | H19 | 112.4° | 62.2° |
| C8 | C12 | C11 | H20 | 128.0° | 177.5° |
| C12 | C8 | N2 | H36 | 179.8° | 174.2° |
| C22 | C21 | N7 | C20 | 0.3° | 0.0° |
| C22 | C21 | N7 | H14 | 180.0° | 179.9° |
| C10 | C9 | N2 | C8 | 9.5° | 61.8° |
| C10 | C9 | N2 | H34 | 120.3° | 120.0° |
| C10 | C9 | N2 | H35 | 120.3° | 120.0° |
| C9 | C10 | H8 | H9 | 119.6° | 120.1° |
| C9 | C10 | C11 | H19 | 62.2° | 62.2° |
| C9 | C10 | C11 | H20 | 178.2° | 177.6° |
| C10 | C9 | H34 | H35 | 119.0° | 120.0° |
| C10 | C9 | N2 | H36 | 130.2° | 174.2° |
| O6 | C23 | C20 | N9 | 179.9° | 179.9° |
| O6 | C23 | C20 | N7 | 167.3° | 174.7° |
| O6 | C23 | N9 | C24 | 1.0° | 0.0° |
| O6 | C23 | N9 | H39 | 178.9° | 180.0° |
| C7 | C8 | N2 | H7 | 117.6° | 120.0° |
| C8 | C7 | C6 | H5 | 120.7° | 120.0° |
| C8 | C7 | C6 | H6 | 120.7° | 120.0° |
| C7 | C8 | N2 | C9 | 174.7° | 178.2° |
| C8 | C7 | C6 | C5 | 155.7° | 180.0° |
| C8 | C7 | C6 | O | 24.3° | 0.0° |
| C8 | C7 | H5 | H6 | 117.9° | 120.0° |
| C7 | C8 | C12 | H21 | 51.7° | 59.3° |
| C7 | C8 | N2 | H36 | 54.0° | 54.2° |
| N2 | C8 | C7 | C6 | 74.5° | 65.0° |
| C8 | N2 | C9 | H36 | 120.8° | 124.0° |
| N2 | C8 | C7 | H5 | 46.2° | 55.0° |
| N2 | C8 | C7 | H6 | 164.8° | 175.0° |
| N2 | C8 | C12 | H21 | 72.2° | 60.7° |
| C8 | N2 | C9 | H34 | 129.8° | 178.2° |
| C8 | N2 | C9 | H35 | 110.8° | 58.2° |
| C23 | C20 | N7 | C21 | 178.3° | 179.9° |
| C20 | C23 | N9 | C24 | 178.8° | 180.0° |
| C20 | C23 | N9 | H39 | 1.2° | 0.1° |
| N7 | C20 | C23 | N9 | 12.9° | 5.3° |
| C20 | N7 | C21 | H14 | 179.7° | 180.0° |
| C7 | C6 | C5 | O | 179.9° | 179.9° |
| C7 | C6 | C5 | N1 | 155.4° | 180.0° |
| C7 | C6 | C5 | H3 | 35.0° | 60.0° |
| C7 | C6 | C5 | H4 | 84.2° | 59.9° |
| C6 | C7 | H5 | H6 | 117.8° | 120.0° |
| C6 | C7 | C8 | H7 | 167.4° | 55.0° |
| N7 | C21 | C22 | H15 | 179.1° | 180.0° |
| C23 | N9 | C24 | C28 | 79.6° | 91.9° |
| C23 | N9 | C24 | H39 | 180.0° | 180.0° |
| C23 | N9 | C24 | C25 | 163.0° | 155.0° |
| C23 | N9 | C24 | H16 | 41.7° | 31.6° |
| C9 | N2 | C8 | H7 | 57.2° | 58.3° |
| N2 | C9 | C10 | H8 | 169.5° | 60.8° |
| N2 | C9 | C10 | H9 | 70.8° | 179.1° |
| N2 | C9 | H34 | H35 | 119.1° | 120.0° |
| C6 | C5 | N1 | H3 | 120.4° | 120.0° |
| C6 | C5 | N1 | H4 | 120.4° | 120.0° |
| C6 | C5 | N1 | C4 | 104.0° | 90.3° |
| C6 | C5 | N1 | C33 | 73.9° | 90.0° |
| C6 | C5 | H3 | H4 | 118.7° | 120.0° |
| C5 | C6 | C7 | H5 | 83.6° | 60.0° |
| C5 | C6 | C7 | H6 | 35.0° | 60.0° |
| N1 | C5 | C6 | O | 24.7° | 0.0° |
| C5 | N1 | C4 | C33 | 177.8° | 179.8° |
| C5 | N1 | C4 | N | 176.9° | 179.7° |
| C5 | N1 | C33 | O7 | 1.6° | 0.3° |
| C5 | N1 | C33 | C34 | 177.3° | 179.7° |
| C5 | N1 | C4 | H2 | 3.1° | 0.3° |
| N1 | C5 | H3 | H4 | 118.7° | 120.0° |
| O | C6 | C5 | H3 | 145.1° | 120.0° |
| O | C6 | C5 | H4 | 95.8° | 120.0° |
| O | C6 | C7 | H5 | 96.5° | 120.0° |
| O | C6 | C7 | H6 | 144.9° | 120.0° |
| C24 | C28 | C27 | H17 | 118.9° | 119.0° |
| C24 | C28 | C27 | H18 | 118.9° | 118.9° |
| C28 | C24 | N9 | C25 | 117.4° | 113.1° |
| C28 | C24 | N9 | H16 | 121.3° | 123.5° |
| C24 | C28 | C27 | C29 | 158.1° | 162.8° |
| C28 | C24 | C25 | H16 | 115.8° | 118.2° |
| C24 | C28 | C27 | C26 | 20.8° | 17.1° |
| C28 | C24 | C25 | C26 | 29.7° | 26.3° |
| C24 | C28 | H17 | H18 | 123.3° | 122.1° |
| C28 | C24 | C25 | H27 | 148.6° | 92.6° |
| C28 | C24 | C25 | H28 | 89.2° | 145.3° |
| C28 | C24 | N9 | H39 | 100.4° | 88.1° |
| C27 | C28 | C24 | N9 | 91.5° | 144.6° |
| C28 | C27 | C29 | C26 | 178.8° | 179.9° |
| C28 | C27 | C29 | C30 | 178.9° | 180.0° |
| C27 | C28 | C24 | C25 | 30.8° | 26.3° |
| C28 | C27 | C26 | C25 | 2.0° | 0.0° |
| C28 | C27 | C26 | C32 | 179.7° | 180.0° |
| C27 | C28 | C24 | H16 | 146.6° | 91.9° |
| C27 | C28 | H17 | H18 | 123.3° | 122.1° |
| C28 | C27 | C29 | H29 | 1.1° | 0.0° |
| N9 | C24 | C25 | H16 | 121.8° | 123.3° |
| N9 | C24 | C25 | C26 | 92.7° | 144.8° |
| N9 | C24 | C28 | H17 | 149.7° | 96.4° |
| N9 | C24 | C28 | H18 | 27.4° | 25.7° |
| N9 | C24 | C25 | H27 | 26.2° | 25.9° |
| N9 | C24 | C25 | H28 | 148.4° | 96.2° |
| C27 | C29 | C30 | H29 | 180.0° | 180.0° |
| C27 | C29 | C30 | C31 | 0.4° | 0.0° |
| C29 | C27 | C26 | C25 | 177.0° | 180.0° |
| C29 | C27 | C26 | C32 | 0.7° | 0.0° |
| C29 | C27 | C28 | H17 | 83.1° | 43.8° |
| C29 | C27 | C28 | H18 | 39.2° | 78.3° |
| C27 | C29 | C30 | H30 | 179.6° | 180.0° |
| C30 | C29 | C27 | C26 | 0.1° | 0.0° |
| C29 | C30 | C31 | H30 | 180.0° | 180.0° |
| C29 | C30 | C31 | C32 | 0.3° | 0.0° |
| C29 | C30 | C31 | H31 | 179.7° | 180.0° |
| N1 | C4 | N | H2 | 180.0° | 180.0° |
| N1 | C4 | N | C3 | 0.3° | 0.0° |
| C4 | N1 | C33 | O7 | 179.5° | 180.0° |
| C4 | N1 | C33 | C34 | 0.5° | 0.0° |
| C4 | N1 | C5 | H3 | 135.6° | 29.7° |
| C4 | N1 | C5 | H4 | 16.4° | 149.7° |
| N | C4 | N1 | C33 | 0.9° | 0.0° |
| C4 | N | C3 | C34 | 0.6° | 0.0° |
| C4 | N | C3 | C2 | 178.8° | 180.0° |
| N1 | C33 | O7 | C34 | 178.9° | 180.0° |
| N1 | C33 | C34 | C3 | 0.3° | 0.0° |
| N1 | C33 | C34 | C35 | 179.7° | 180.0° |
| C33 | N1 | C4 | H2 | 179.1° | 180.0° |
| C33 | N1 | C5 | H3 | 46.5° | 150.0° |
| C33 | N1 | C5 | H4 | 165.7° | 30.0° |
| C24 | C25 | C26 | C27 | 17.7° | 17.2° |
| C24 | C25 | C26 | H27 | 118.9° | 118.9° |
| C24 | C25 | C26 | H28 | 118.9° | 119.0° |
| C24 | C25 | C26 | C32 | 159.8° | 162.8° |
| C25 | C24 | C28 | H17 | 88.1° | 145.3° |
| C25 | C24 | C28 | H18 | 149.6° | 92.6° |
| C24 | C25 | H27 | H28 | 123.1° | 122.1° |
| C25 | C24 | N9 | H39 | 17.1° | 25.0° |
| C27 | C26 | C25 | C32 | 177.4° | 180.0° |
| C27 | C26 | C32 | C31 | 0.8° | 0.0° |
| C26 | C27 | C28 | H17 | 98.0° | 136.1° |
| C26 | C27 | C28 | H18 | 139.7° | 101.8° |
| C27 | C26 | C25 | H27 | 136.6° | 101.7° |
| C27 | C26 | C25 | H28 | 101.3° | 136.2° |
| C26 | C27 | C29 | H29 | 179.9° | 180.0° |
| C27 | C26 | C32 | H32 | 179.2° | 180.0° |
| C30 | C31 | C32 | C26 | 0.4° | 0.0° |
| C30 | C31 | C32 | H31 | 180.0° | 179.9° |
| C31 | C30 | C29 | H29 | 179.6° | 180.0° |
| C30 | C31 | C32 | H32 | 179.7° | 180.0° |
| N | C3 | C34 | C33 | 0.9° | 0.0° |
| N | C3 | C34 | C2 | 179.4° | 180.0° |
| N | C3 | C34 | C35 | 179.1° | 180.0° |
| N | C3 | C2 | C1 | 179.8° | 180.0° |
| C3 | N | C4 | H2 | 179.7° | 180.0° |
| N | C3 | C2 | H26 | 0.2° | 0.1° |
| O7 | C33 | C34 | C3 | 178.6° | 180.0° |
| O7 | C33 | C34 | C35 | 1.3° | 0.0° |
| C33 | C34 | C3 | C35 | 179.9° | 180.0° |
| C33 | C34 | C3 | C2 | 178.5° | 180.0° |
| C33 | C34 | C35 | C | 179.4° | 180.0° |
| C33 | C34 | C35 | H33 | 0.6° | 0.0° |
| C25 | C26 | C32 | C31 | 176.4° | 180.0° |
| C26 | C25 | C24 | H16 | 145.5° | 91.9° |
| C26 | C25 | H27 | H28 | 123.1° | 122.1° |
| C25 | C26 | C32 | H32 | 3.6° | 0.0° |
| C26 | C32 | C31 | H32 | 180.0° | 180.0° |
| C32 | C26 | C25 | H27 | 40.8° | 78.3° |
| C32 | C26 | C25 | H28 | 81.3° | 43.8° |
| C26 | C32 | C31 | H31 | 179.7° | 180.0° |
| C32 | C31 | C30 | H30 | 179.8° | 179.9° |
| C34 | C3 | C2 | C1 | 0.7° | 0.0° |
| C3 | C34 | C35 | C | 0.6° | 0.0° |
| C34 | C3 | C2 | H26 | 179.3° | 180.0° |
| C3 | C34 | C35 | H33 | 179.5° | 180.0° |
| C2 | C3 | C34 | C35 | 1.4° | 0.0° |
| C3 | C2 | C1 | H26 | 180.0° | 179.9° |
| C3 | C2 | C1 | C | 0.9° | 0.1° |
| C3 | C2 | C1 | BR | 177.2° | 180.0° |
| C34 | C35 | C | H33 | 180.0° | 180.0° |
| C34 | C35 | C | C1 | 1.0° | 0.0° |
| C34 | C35 | C | CL | 178.3° | 180.0° |
| C2 | C1 | C | C35 | 1.8° | 0.0° |
| C2 | C1 | C | BR | 178.0° | 180.0° |
| C2 | C1 | C | CL | 177.5° | 180.0° |
| C35 | C | C1 | CL | 179.3° | 179.9° |
| C35 | C | C1 | BR | 176.2° | 180.0° |
| C | C1 | C2 | H26 | 179.1° | 180.0° |
| C1 | C | C35 | H33 | 179.0° | 180.0° |
| BR | C1 | C | CL | 4.5° | 0.0° |
| BR | C1 | C2 | H26 | 2.8° | 0.0° |
| CL | C | C35 | H33 | 1.7° | 0.0° |
| H5 | C7 | C8 | H7 | 71.9° | 175.0° |
| H6 | C7 | C8 | H7 | 46.7° | 65.0° |
| H7 | C8 | C12 | H21 | 170.7° | 179.2° |
| H7 | C8 | N2 | H36 | 63.6° | 65.8° |
| H8 | C10 | C11 | H19 | 57.9° | 177.8° |
| H8 | C10 | C11 | H20 | 61.6° | 57.6° |
| H8 | C10 | C9 | H34 | 49.2° | 59.2° |
| H8 | C10 | C9 | H35 | 70.2° | 179.2° |
| H9 | C10 | C11 | H19 | 177.7° | 57.7° |
| H9 | C10 | C11 | H20 | 58.1° | 62.5° |
| H9 | C10 | C9 | H34 | 168.9° | 60.9° |
| H9 | C10 | C9 | H35 | 49.5° | 59.1° |
| H10 | C15 | C14 | H22 | 175.8° | 169.9° |
| H10 | C15 | C14 | H23 | 64.2° | 49.4° |
| H11 | C15 | C14 | H22 | 64.4° | 49.4° |
| H11 | C15 | C14 | H23 | 55.6° | 71.1° |
| H12 | C17 | C16 | H24 | 54.9° | 71.1° |
| H12 | C17 | C16 | H25 | 65.0° | 49.3° |
| H13 | C17 | C16 | H24 | 65.3° | 49.3° |
| H13 | C17 | C16 | H25 | 174.9° | 169.8° |
| H14 | C21 | C22 | H15 | 0.9° | 0.1° |
| H16 | C24 | C28 | H17 | 27.8° | 27.1° |
| H16 | C24 | C28 | H18 | 94.5° | 149.2° |
| H16 | C24 | C25 | H27 | 95.5° | 149.2° |
| H16 | C24 | C25 | H28 | 26.6° | 27.1° |
| H16 | C24 | N9 | H39 | 138.3° | 148.4° |
| H19 | C11 | C12 | H21 | 8.5° | 177.9° |
| H20 | C11 | C12 | H21 | 111.1° | 57.6° |
| H29 | C29 | C30 | H30 | 0.4° | 0.0° |
| H30 | C30 | C31 | H31 | 0.3° | 0.0° |
| H31 | C31 | C32 | H32 | 0.3° | 0.0° |
| H34 | C9 | N2 | H36 | 109.5° | 54.2° |
| H35 | C9 | N2 | H36 | 9.9° | 65.8° |
