XGD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | sing | 1.40Å | 1.38Å | Aromatic |
| C13 | N4 | doub | 1.31Å | 1.33Å | Aromatic |
| C12 | N3 | doub | 1.31Å | 1.33Å | Aromatic |
| N4 | N2 | sing | 1.29Å | 1.34Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| N3 | N2 | sing | 1.29Å | 1.34Å | Aromatic |
| N2 | C11 | sing | 1.40Å | 1.42Å | |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C32 | O4 | sing | 1.43Å | 1.43Å | |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.48Å | 1.50Å | |
| O4 | C31 | sing | 1.36Å | 1.37Å | |
| N1 | C5 | sing | 1.35Å | 1.34Å | |
| N1 | C4 | sing | 1.47Å | 1.46Å | |
| C5 | O | doub | 1.22Å | 1.23Å | |
| C4 | C3 | sing | 1.53Å | 1.51Å | |
| C30 | C31 | doub | 1.39Å | 1.38Å | Aromatic |
| C30 | C29 | sing | 1.38Å | 1.38Å | Aromatic |
| C31 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| O1 | S | doub | 1.42Å | 1.43Å | |
| C3 | C2 | sing | 1.51Å | 1.51Å | |
| N | S | sing | 1.66Å | 1.63Å | |
| N | C | sing | 1.40Å | 1.42Å | |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.39Å | 1.39Å | Aromatic |
| C29 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | S | sing | 1.76Å | 1.77Å | |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| S | O2 | doub | 1.42Å | 1.43Å | |
| C2 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.48Å | 1.48Å | |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C28 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C28 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.40Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.48Å | 1.49Å | |
| C25 | O3 | doub | 1.22Å | 1.22Å | |
| C25 | N5 | sing | 1.35Å | 1.34Å | |
| C26 | N5 | sing | 1.47Å | 1.46Å | |
| N5 | C27 | sing | 1.46Å | 1.45Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | H9 | sing | 1.08Å | 1.08Å | |
| C22 | H10 | sing | 1.08Å | 1.08Å | |
| C26 | H11 | sing | 1.09Å | 1.10Å | |
| C26 | H12 | sing | 1.09Å | 1.10Å | |
| C26 | H13 | sing | 1.09Å | 1.10Å | |
| C28 | H14 | sing | 1.08Å | 1.08Å | |
| N | H15 | sing | 0.97Å | 1.00Å | |
| C1 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H18 | sing | 1.08Å | 1.08Å | |
| C16 | H19 | sing | 1.08Å | 1.08Å | |
| C18 | H20 | sing | 1.08Å | 1.08Å | |
| C23 | H21 | sing | 1.08Å | 1.08Å | |
| C27 | H22 | sing | 1.09Å | 1.10Å | |
| C27 | H23 | sing | 1.09Å | 1.10Å | |
| C27 | H24 | sing | 1.09Å | 1.10Å | |
| C29 | H25 | sing | 1.08Å | 1.08Å | |
| C3 | H26 | sing | 1.09Å | 1.10Å | |
| C3 | H27 | sing | 1.09Å | 1.10Å | |
| C30 | H28 | sing | 1.08Å | 1.08Å | |
| C32 | H29 | sing | 1.09Å | 1.10Å | |
| C32 | H30 | sing | 1.09Å | 1.10Å | |
| C32 | H31 | sing | 1.09Å | 1.10Å | |
| C9 | H32 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C13 | N4 | 109.2° | 105.9° |
| C13 | C12 | N3 | 109.0° | 105.8° |
| C12 | C13 | H7 | 125.4° | 127.0° |
| C13 | C12 | H17 | 125.5° | 127.1° |
| C13 | N4 | N2 | 103.5° | 108.7° |
| N4 | C13 | H7 | 125.4° | 127.1° |
| C12 | N3 | N2 | 103.6° | 108.8° |
| N3 | C12 | H17 | 125.5° | 127.1° |
| N4 | N2 | N3 | 114.8° | 110.8° |
| N4 | N2 | C11 | 122.5° | 124.6° |
| C9 | C10 | C11 | 119.6° | 120.1° |
| C10 | C9 | C8 | 120.5° | 120.4° |
| C9 | C10 | H6 | 120.2° | 120.0° |
| C10 | C9 | H32 | 119.7° | 119.8° |
| C10 | C11 | N2 | 118.2° | 120.2° |
| C10 | C11 | C6 | 120.2° | 119.7° |
| C11 | C10 | H6 | 120.2° | 119.9° |
| N3 | N2 | C11 | 122.7° | 124.6° |
| N2 | C11 | C6 | 121.5° | 120.1° |
| C9 | C8 | C7 | 120.4° | 120.3° |
| C9 | C8 | H5 | 119.8° | 119.9° |
| C8 | C9 | H32 | 119.8° | 119.8° |
| C11 | C6 | C7 | 119.1° | 119.6° |
| C11 | C6 | C5 | 122.5° | 120.2° |
| C32 | O4 | C31 | 117.5° | 117.0° |
| O4 | C32 | H29 | 109.5° | 109.5° |
| O4 | C32 | H30 | 109.5° | 109.5° |
| O4 | C32 | H31 | 109.5° | 109.5° |
| C8 | C7 | C6 | 120.1° | 119.9° |
| C8 | C7 | H4 | 119.9° | 120.0° |
| C7 | C8 | H5 | 119.8° | 119.8° |
| C7 | C6 | C5 | 118.4° | 120.2° |
| C6 | C7 | H4 | 119.9° | 120.1° |
| C6 | C5 | N1 | 117.2° | 120.1° |
| C6 | C5 | O | 120.6° | 120.0° |
| O4 | C31 | C30 | 124.3° | 119.9° |
| O4 | C31 | C17 | 116.5° | 119.9° |
| C5 | N1 | C4 | 121.2° | 120.0° |
| N1 | C5 | O | 122.1° | 119.9° |
| C5 | N1 | H1 | 119.4° | 119.9° |
| N1 | C4 | C3 | 113.3° | 109.4° |
| C4 | N1 | H1 | 119.4° | 120.1° |
| N1 | C4 | H2 | 108.5° | 109.5° |
| N1 | C4 | H3 | 108.5° | 109.4° |
| C4 | C3 | C2 | 110.0° | 109.4° |
| C3 | C4 | H2 | 108.5° | 109.5° |
| C3 | C4 | H3 | 108.5° | 109.5° |
| C4 | C3 | H26 | 109.3° | 109.5° |
| C4 | C3 | H27 | 109.3° | 109.4° |
| C31 | C30 | C29 | 120.1° | 120.1° |
| C30 | C31 | C17 | 119.1° | 120.1° |
| C31 | C30 | H28 | 120.0° | 120.0° |
| C30 | C29 | C19 | 121.6° | 120.0° |
| C30 | C29 | H25 | 119.2° | 120.0° |
| C29 | C30 | H28 | 119.9° | 120.0° |
| C31 | C17 | S | 120.7° | 120.0° |
| C31 | C17 | C18 | 120.4° | 120.0° |
| O1 | S | N | 105.4° | 106.4° |
| O1 | S | C17 | 107.6° | 106.4° |
| O1 | S | O2 | 119.5° | 123.1° |
| C3 | C2 | C1 | 119.9° | 120.0° |
| C3 | C2 | C14 | 120.9° | 120.0° |
| C2 | C3 | H26 | 109.3° | 109.5° |
| C2 | C3 | H27 | 109.3° | 109.5° |
| S | N | C | 132.2° | 120.0° |
| N | S | C17 | 105.5° | 107.2° |
| N | S | O2 | 110.0° | 106.4° |
| S | N | H15 | 103.5° | 120.0° |
| N | C | C1 | 115.6° | 120.1° |
| N | C | C16 | 123.0° | 120.1° |
| C | N | H15 | 103.5° | 119.9° |
| C2 | C1 | C | 121.1° | 120.0° |
| C1 | C2 | C14 | 118.6° | 120.1° |
| C2 | C1 | H16 | 119.5° | 120.0° |
| C1 | C | C16 | 119.5° | 119.8° |
| C | C1 | H16 | 119.5° | 120.0° |
| C29 | C19 | C18 | 118.4° | 119.8° |
| C29 | C19 | C20 | 120.2° | 120.1° |
| C19 | C29 | H25 | 119.2° | 120.0° |
| S | C17 | C18 | 118.8° | 120.0° |
| C17 | S | O2 | 108.0° | 106.4° |
| C17 | C18 | C19 | 120.3° | 120.0° |
| C17 | C18 | H20 | 119.8° | 120.0° |
| C2 | C14 | C15 | 120.7° | 120.1° |
| C2 | C14 | H18 | 119.7° | 119.9° |
| C | C16 | C15 | 119.7° | 119.9° |
| C | C16 | H19 | 120.2° | 120.0° |
| C18 | C19 | C20 | 121.3° | 120.1° |
| C19 | C18 | H20 | 119.8° | 120.0° |
| C19 | C20 | C21 | 120.4° | 120.1° |
| C19 | C20 | C28 | 121.0° | 120.1° |
| C14 | C15 | C16 | 120.3° | 120.1° |
| C14 | C15 | H8 | 119.8° | 119.9° |
| C15 | C14 | H18 | 119.7° | 120.0° |
| C16 | C15 | H8 | 119.8° | 120.0° |
| C15 | C16 | H19 | 120.1° | 120.0° |
| C20 | C21 | C22 | 120.7° | 120.2° |
| C21 | C20 | C28 | 118.4° | 119.9° |
| C20 | C21 | H9 | 119.7° | 119.9° |
| C21 | C22 | C23 | 120.2° | 120.3° |
| C22 | C21 | H9 | 119.6° | 119.9° |
| C21 | C22 | H10 | 119.9° | 119.9° |
| C20 | C28 | C24 | 121.2° | 119.7° |
| C20 | C28 | H14 | 119.4° | 120.1° |
| C22 | C23 | C24 | 120.3° | 120.1° |
| C23 | C22 | H10 | 119.9° | 119.9° |
| C22 | C23 | H21 | 119.9° | 119.9° |
| C28 | C24 | C23 | 119.1° | 119.8° |
| C28 | C24 | C25 | 121.0° | 120.1° |
| C24 | C28 | H14 | 119.4° | 120.2° |
| C23 | C24 | C25 | 119.7° | 120.1° |
| C24 | C23 | H21 | 119.8° | 120.0° |
| C24 | C25 | O3 | 119.0° | 120.0° |
| C24 | C25 | N5 | 118.7° | 120.0° |
| O3 | C25 | N5 | 122.3° | 120.0° |
| C25 | N5 | C26 | 126.4° | 119.9° |
| C25 | N5 | C27 | 119.1° | 120.0° |
| C26 | N5 | C27 | 114.5° | 120.0° |
| N5 | C26 | H11 | 109.5° | 109.5° |
| N5 | C26 | H12 | 109.5° | 109.4° |
| N5 | C26 | H13 | 109.4° | 109.5° |
| N5 | C27 | H22 | 109.5° | 109.5° |
| N5 | C27 | H23 | 109.5° | 109.5° |
| N5 | C27 | H24 | 109.5° | 109.5° |
| H2 | C4 | H3 | 109.5° | 109.6° |
| H11 | C26 | H12 | 109.4° | 109.5° |
| H11 | C26 | H13 | 109.5° | 109.5° |
| H12 | C26 | H13 | 109.5° | 109.4° |
| H22 | C27 | H23 | 109.5° | 109.5° |
| H22 | C27 | H24 | 109.5° | 109.5° |
| H23 | C27 | H24 | 109.4° | 109.5° |
| H26 | C3 | H27 | 109.5° | 109.4° |
| H29 | C32 | H30 | 109.5° | 109.4° |
| H29 | C32 | H31 | 109.4° | 109.5° |
| H30 | C32 | H31 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C13 | N4 | H7 | 180.0° | 179.9° |
| C13 | C12 | N3 | H17 | 180.0° | 180.0° |
| C12 | C13 | N4 | N2 | 0.1° | 0.0° |
| C13 | C12 | N3 | N2 | 0.0° | 0.0° |
| N4 | C13 | C12 | N3 | 0.0° | 0.0° |
| C13 | N4 | N2 | N3 | 0.1° | 0.1° |
| C13 | N4 | N2 | C11 | 179.9° | 179.9° |
| N4 | C13 | C12 | H17 | 180.0° | 180.0° |
| C12 | N3 | N2 | N4 | 0.1° | 0.1° |
| C12 | N3 | N2 | C11 | 179.9° | 179.9° |
| N3 | C12 | C13 | H7 | 180.0° | 179.9° |
| N4 | N2 | C11 | C10 | 64.4° | 179.4° |
| N4 | N2 | N3 | C11 | 179.9° | 180.0° |
| N4 | N2 | C11 | C6 | 114.7° | 1.0° |
| N2 | N4 | C13 | H7 | 179.9° | 180.0° |
| C9 | C10 | C11 | H6 | 180.0° | 179.2° |
| C9 | C10 | C11 | N2 | 178.8° | 180.0° |
| C10 | C9 | C8 | H32 | 180.0° | 179.2° |
| C9 | C10 | C11 | C6 | 0.3° | 0.5° |
| C10 | C9 | C8 | C7 | 0.2° | 0.6° |
| C10 | C9 | C8 | H5 | 179.8° | 179.5° |
| C10 | C11 | N2 | N3 | 115.6° | 0.6° |
| C10 | C11 | N2 | C6 | 179.1° | 179.5° |
| C11 | C10 | C9 | C8 | 0.0° | 0.8° |
| C10 | C11 | C6 | C7 | 0.4° | 0.1° |
| C10 | C11 | C6 | C5 | 179.6° | 179.7° |
| C11 | C10 | C9 | H32 | 180.0° | 180.0° |
| N3 | N2 | C11 | C6 | 65.3° | 179.0° |
| N2 | N3 | C12 | H17 | 180.0° | 180.0° |
| N2 | C11 | C6 | C7 | 178.7° | 179.5° |
| N2 | C11 | C6 | C5 | 0.5° | 0.2° |
| N2 | C11 | C10 | H6 | 1.2° | 0.8° |
| C9 | C8 | C7 | H5 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 0.1° | 0.1° |
| C9 | C8 | C7 | H4 | 179.9° | 180.0° |
| C8 | C9 | C10 | H6 | 180.0° | 180.0° |
| C11 | C6 | C7 | C8 | 0.2° | 0.3° |
| C11 | C6 | C7 | C5 | 179.2° | 179.7° |
| C11 | C6 | C5 | N1 | 74.1° | 124.2° |
| C11 | C6 | C5 | O | 103.8° | 55.9° |
| C11 | C6 | C7 | H4 | 179.8° | 179.6° |
| C6 | C11 | C10 | H6 | 179.7° | 179.7° |
| C32 | O4 | C31 | C30 | 3.3° | 0.0° |
| C32 | O4 | C31 | C17 | 174.6° | 179.4° |
| O4 | C32 | H29 | H30 | 120.0° | 120.0° |
| O4 | C32 | H29 | H31 | 120.0° | 120.1° |
| O4 | C32 | H30 | H31 | 120.0° | 120.0° |
| C8 | C7 | C6 | H4 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 179.5° | 179.9° |
| C7 | C8 | C9 | H32 | 179.8° | 179.8° |
| C7 | C6 | C5 | N1 | 106.7° | 55.5° |
| C7 | C6 | C5 | O | 75.5° | 124.5° |
| C6 | C7 | C8 | H5 | 179.9° | 180.0° |
| C6 | C5 | N1 | O | 177.8° | 179.9° |
| C6 | C5 | N1 | C4 | 161.7° | 180.0° |
| C6 | C5 | N1 | H1 | 18.3° | 0.2° |
| C5 | C6 | C7 | H4 | 0.6° | 0.0° |
| O4 | C31 | C30 | C17 | 177.9° | 179.4° |
| O4 | C31 | C30 | C29 | 177.5° | 180.0° |
| O4 | C31 | C17 | S | 2.7° | 0.3° |
| O4 | C31 | C17 | C18 | 178.4° | 180.0° |
| O4 | C31 | C30 | H28 | 2.5° | 0.5° |
| C31 | O4 | C32 | H29 | 180.0° | 60.0° |
| C31 | O4 | C32 | H30 | 60.0° | 180.0° |
| C31 | O4 | C32 | H31 | 60.0° | 60.0° |
| C5 | N1 | C4 | H1 | 180.0° | 179.8° |
| C5 | N1 | C4 | C3 | 119.2° | 180.0° |
| C5 | N1 | C4 | H2 | 1.4° | 60.0° |
| C5 | N1 | C4 | H3 | 120.3° | 60.0° |
| C4 | N1 | C5 | O | 16.1° | 0.0° |
| N1 | C4 | C3 | H2 | 120.6° | 120.0° |
| N1 | C4 | C3 | H3 | 120.6° | 119.9° |
| N1 | C4 | C3 | C2 | 159.7° | 180.0° |
| N1 | C4 | H2 | H3 | 118.2° | 120.0° |
| N1 | C4 | C3 | H26 | 80.2° | 60.0° |
| N1 | C4 | C3 | H27 | 39.6° | 60.0° |
| O | C5 | N1 | H1 | 163.9° | 179.7° |
| C4 | C3 | C2 | H26 | 120.1° | 120.0° |
| C4 | C3 | C2 | H27 | 120.1° | 120.0° |
| C4 | C3 | C2 | C1 | 43.0° | 90.1° |
| C4 | C3 | C2 | C14 | 127.7° | 89.8° |
| C3 | C4 | N1 | H1 | 60.8° | 0.3° |
| C3 | C4 | H2 | H3 | 118.2° | 120.1° |
| C4 | C3 | H26 | H27 | 119.7° | 120.0° |
| C31 | C30 | C29 | H28 | 180.0° | 179.5° |
| C31 | C30 | C29 | C19 | 0.3° | 0.3° |
| C30 | C31 | C17 | S | 175.4° | 179.7° |
| C30 | C31 | C17 | C18 | 0.3° | 0.6° |
| C31 | C30 | C29 | H25 | 179.7° | 179.7° |
| C29 | C30 | C31 | C17 | 0.4° | 0.6° |
| C30 | C29 | C19 | H25 | 180.0° | 180.0° |
| C30 | C29 | C19 | C18 | 0.5° | 0.0° |
| C30 | C29 | C19 | C20 | 177.7° | 180.0° |
| C31 | C17 | S | O1 | 58.1° | 48.3° |
| C31 | C17 | S | N | 54.0° | 65.3° |
| C31 | C17 | S | C18 | 175.8° | 179.7° |
| C31 | C17 | S | O2 | 171.6° | 178.8° |
| C31 | C17 | C18 | C19 | 1.1° | 0.3° |
| C31 | C17 | C18 | H20 | 178.9° | 179.7° |
| C17 | C31 | C30 | H28 | 179.6° | 179.9° |
| O1 | S | N | C17 | 113.7° | 113.5° |
| O1 | S | N | O2 | 130.1° | 132.9° |
| O1 | S | N | C | 169.3° | 48.5° |
| O1 | S | C17 | O2 | 130.3° | 132.9° |
| O1 | S | C17 | C18 | 126.1° | 131.4° |
| O1 | S | N | H15 | 46.4° | 131.4° |
| C3 | C2 | C1 | C14 | 171.0° | 179.8° |
| C3 | C2 | C1 | C | 165.9° | 180.0° |
| C3 | C2 | C14 | C15 | 167.9° | 179.8° |
| C2 | C3 | C4 | H2 | 39.1° | 60.0° |
| C2 | C3 | C4 | H3 | 79.7° | 60.1° |
| C3 | C2 | C1 | H16 | 14.2° | 0.2° |
| C3 | C2 | C14 | H18 | 12.1° | 0.2° |
| C2 | C3 | H26 | H27 | 119.7° | 120.1° |
| S | N | C | H15 | 122.9° | 179.9° |
| S | N | C | C1 | 148.2° | 135.0° |
| N | S | C17 | O2 | 117.6° | 113.6° |
| N | S | C17 | C18 | 121.7° | 115.0° |
| S | N | C | C16 | 16.2° | 45.0° |
| N | C | C1 | C2 | 160.9° | 179.8° |
| N | C | C1 | C16 | 165.0° | 179.9° |
| C | N | S | C17 | 77.1° | 65.0° |
| C | N | S | O2 | 39.2° | 178.5° |
| N | C | C16 | C15 | 162.9° | 180.0° |
| N | C | C1 | H16 | 19.2° | 0.0° |
| N | C | C16 | H19 | 17.1° | 0.1° |
| C2 | C1 | C | H16 | 180.0° | 179.8° |
| C2 | C1 | C | C16 | 4.1° | 0.3° |
| C1 | C2 | C14 | C15 | 2.9° | 0.1° |
| C1 | C2 | C14 | H18 | 177.0° | 180.0° |
| C1 | C2 | C3 | H26 | 77.0° | 30.0° |
| C1 | C2 | C3 | H27 | 163.1° | 150.0° |
| C | C1 | C2 | C14 | 5.1° | 0.2° |
| C1 | C | C16 | C15 | 0.9° | 0.1° |
| C1 | C | N | H15 | 88.9° | 45.1° |
| C1 | C | C16 | H19 | 179.1° | 180.0° |
| C29 | C19 | C18 | C17 | 1.1° | 0.0° |
| C29 | C19 | C18 | C20 | 178.2° | 180.0° |
| C29 | C19 | C20 | C21 | 22.9° | 179.7° |
| C29 | C19 | C20 | C28 | 151.8° | 0.1° |
| C29 | C19 | C18 | H20 | 178.9° | 180.0° |
| C19 | C29 | C30 | H28 | 179.7° | 179.8° |
| S | C17 | C18 | C19 | 174.7° | 180.0° |
| C17 | S | N | H15 | 160.1° | 115.0° |
| S | C17 | C18 | H20 | 5.3° | 0.1° |
| C18 | C17 | S | O2 | 4.2° | 1.5° |
| C17 | C18 | C19 | H20 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 177.0° | 180.0° |
| O2 | S | N | H15 | 83.7° | 1.5° |
| C2 | C14 | C15 | H18 | 180.0° | 179.9° |
| C2 | C14 | C15 | C16 | 0.2° | 0.3° |
| C2 | C14 | C15 | H8 | 179.8° | 179.9° |
| C14 | C2 | C1 | H16 | 174.9° | 180.0° |
| C14 | C2 | C3 | H26 | 112.2° | 150.2° |
| C14 | C2 | C3 | H27 | 7.6° | 30.2° |
| C | C16 | C15 | C14 | 1.2° | 0.2° |
| C | C16 | C15 | H19 | 180.0° | 179.9° |
| C | C16 | C15 | H8 | 178.8° | 180.0° |
| C16 | C | N | H15 | 106.7° | 135.0° |
| C16 | C | C1 | H16 | 175.9° | 180.0° |
| C18 | C19 | C20 | C21 | 158.9° | 0.3° |
| C18 | C19 | C20 | C28 | 26.4° | 180.0° |
| C18 | C19 | C29 | H25 | 179.5° | 180.0° |
| C19 | C20 | C21 | C28 | 174.9° | 179.7° |
| C19 | C20 | C21 | C22 | 173.2° | 179.7° |
| C19 | C20 | C28 | C24 | 172.9° | 179.7° |
| C19 | C20 | C21 | H9 | 6.8° | 0.4° |
| C19 | C20 | C28 | H14 | 7.2° | 0.3° |
| C20 | C19 | C18 | H20 | 2.9° | 0.0° |
| C20 | C19 | C29 | H25 | 2.3° | 0.0° |
| C14 | C15 | C16 | H8 | 180.0° | 179.8° |
| C14 | C15 | C16 | H19 | 178.8° | 179.7° |
| C16 | C15 | C14 | H18 | 179.9° | 179.8° |
| C20 | C21 | C22 | H9 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.4° | 0.0° |
| C21 | C20 | C28 | C24 | 2.0° | 0.1° |
| C20 | C21 | C22 | H10 | 179.6° | 180.0° |
| C21 | C20 | C28 | H14 | 178.0° | 179.9° |
| C22 | C21 | C20 | C28 | 1.7° | 0.1° |
| C21 | C22 | C23 | H10 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.6° | 0.0° |
| C21 | C22 | C23 | H21 | 179.4° | 179.9° |
| C20 | C28 | C24 | H14 | 180.0° | 180.0° |
| C20 | C28 | C24 | C23 | 1.0° | 0.0° |
| C20 | C28 | C24 | C25 | 175.6° | 180.0° |
| C28 | C20 | C21 | H9 | 178.3° | 179.9° |
| C22 | C23 | C24 | C28 | 0.4° | 0.0° |
| C22 | C23 | C24 | H21 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 177.0° | 179.9° |
| C23 | C22 | C21 | H9 | 179.6° | 179.9° |
| C28 | C24 | C23 | C25 | 176.6° | 179.9° |
| C28 | C24 | C25 | O3 | 82.2° | 42.0° |
| C28 | C24 | C25 | N5 | 97.5° | 138.0° |
| C28 | C24 | C23 | H21 | 179.7° | 180.0° |
| C23 | C24 | C25 | O3 | 94.4° | 138.1° |
| C23 | C24 | C25 | N5 | 85.9° | 42.0° |
| C24 | C23 | C22 | H10 | 179.4° | 180.0° |
| C23 | C24 | C28 | H14 | 179.0° | 180.0° |
| C24 | C25 | O3 | N5 | 179.7° | 180.0° |
| C24 | C25 | N5 | C26 | 3.2° | 175.4° |
| C24 | C25 | N5 | C27 | 174.4° | 4.6° |
| C25 | C24 | C28 | H14 | 4.4° | 0.0° |
| C25 | C24 | C23 | H21 | 3.0° | 0.1° |
| O3 | C25 | N5 | C26 | 176.6° | 4.6° |
| O3 | C25 | N5 | C27 | 5.9° | 175.5° |
| C25 | N5 | C26 | C27 | 177.6° | 180.0° |
| C25 | N5 | C26 | H11 | 180.0° | 90.0° |
| C25 | N5 | C26 | H12 | 60.0° | 150.0° |
| C25 | N5 | C26 | H13 | 60.0° | 30.0° |
| C25 | N5 | C27 | H22 | 180.0° | 84.3° |
| C25 | N5 | C27 | H23 | 60.0° | 35.7° |
| C25 | N5 | C27 | H24 | 60.0° | 155.8° |
| N5 | C26 | H11 | H12 | 120.0° | 120.0° |
| N5 | C26 | H11 | H13 | 120.0° | 120.1° |
| N5 | C26 | H12 | H13 | 120.0° | 120.0° |
| C26 | N5 | C27 | H22 | 2.2° | 95.8° |
| C26 | N5 | C27 | H23 | 122.2° | 144.3° |
| C26 | N5 | C27 | H24 | 117.8° | 24.2° |
| C27 | N5 | C26 | H11 | 2.4° | 90.0° |
| C27 | N5 | C26 | H12 | 117.6° | 30.0° |
| C27 | N5 | C26 | H13 | 122.4° | 149.9° |
| N5 | C27 | H22 | H23 | 120.0° | 120.0° |
| N5 | C27 | H22 | H24 | 120.0° | 120.0° |
| N5 | C27 | H23 | H24 | 120.0° | 120.0° |
| H1 | N1 | C4 | H2 | 178.6° | 119.7° |
| H1 | N1 | C4 | H3 | 59.7° | 120.2° |
| H2 | C4 | C3 | H26 | 159.2° | 179.9° |
| H2 | C4 | C3 | H27 | 81.0° | 60.0° |
| H3 | C4 | C3 | H26 | 40.4° | 59.9° |
| H3 | C4 | C3 | H27 | 160.2° | 179.9° |
| H4 | C7 | C8 | H5 | 0.1° | 0.1° |
| H5 | C8 | C9 | H32 | 0.2° | 0.3° |
| H6 | C10 | C9 | H32 | 0.0° | 0.8° |
| H7 | C13 | C12 | H17 | 0.1° | 0.0° |
| H8 | C15 | C14 | H18 | 0.2° | 0.0° |
| H8 | C15 | C16 | H19 | 1.2° | 0.0° |
| H9 | C21 | C22 | H10 | 0.4° | 0.1° |
| H10 | C22 | C23 | H21 | 0.6° | 0.0° |
| H11 | C26 | H12 | H13 | 120.0° | 120.0° |
| H22 | C27 | H23 | H24 | 120.0° | 120.0° |
| H25 | C29 | C30 | H28 | 0.3° | 0.2° |
| H29 | C32 | H30 | H31 | 120.0° | 120.0° |
