I5M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C27 | C2 | sing | 1.54Å | 1.54Å | |
| C27 | N | sing | 1.49Å | 1.51Å | |
| C2 | C1 | sing | 1.54Å | 1.53Å | |
| N | C3 | sing | 1.49Å | 1.51Å | |
| C1 | C3 | sing | 1.54Å | 1.49Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| N4 | C13 | sing | 1.38Å | 1.41Å | |
| N3 | C12 | sing | 1.35Å | 1.34Å | Aromatic |
| N3 | C11 | doub | 1.30Å | 1.36Å | Aromatic |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C4 | S1 | sing | 1.81Å | 1.84Å | |
| C13 | C12 | doub | 1.40Å | 1.38Å | Aromatic |
| C13 | N5 | sing | 1.33Å | 1.34Å | Aromatic |
| C5 | S | sing | 1.81Å | 1.74Å | |
| C12 | C15 | sing | 1.41Å | 1.38Å | Aromatic |
| C11 | N2 | sing | 1.36Å | 1.32Å | Aromatic |
| N5 | C14 | doub | 1.32Å | 1.34Å | Aromatic |
| C16 | S1 | sing | 1.81Å | 1.79Å | |
| C16 | C17 | sing | 1.53Å | 1.54Å | |
| O | S | doub | 1.42Å | 1.45Å | |
| C17 | N7 | sing | 1.46Å | 1.46Å | |
| C15 | N2 | sing | 1.37Å | 1.33Å | Aromatic |
| C15 | N6 | doub | 1.33Å | 1.36Å | Aromatic |
| C6 | N1 | sing | 1.46Å | 1.44Å | |
| C6 | C7 | sing | 1.53Å | 1.48Å | |
| N2 | C8 | sing | 1.46Å | 1.50Å | |
| S | N1 | sing | 1.66Å | 1.56Å | |
| S | O1 | doub | 1.42Å | 1.48Å | |
| C10 | O4 | sing | 1.43Å | 1.44Å | |
| C10 | C7 | sing | 1.54Å | 1.51Å | |
| C10 | C9 | sing | 1.55Å | 1.49Å | |
| C14 | N6 | sing | 1.32Å | 1.36Å | Aromatic |
| O5 | C18 | doub | 1.21Å | 1.26Å | |
| C7 | O2 | sing | 1.44Å | 1.39Å | |
| C9 | C8 | sing | 1.55Å | 1.51Å | |
| C9 | O3 | sing | 1.43Å | 1.42Å | |
| O2 | C8 | sing | 1.44Å | 1.43Å | |
| N7 | C18 | sing | 1.35Å | 1.33Å | |
| C18 | C19 | sing | 1.51Å | 1.54Å | |
| C19 | C20 | sing | 1.53Å | 1.49Å | |
| C20 | N8 | sing | 1.46Å | 1.45Å | |
| O6 | C21 | doub | 1.21Å | 1.25Å | |
| N8 | C21 | sing | 1.35Å | 1.31Å | |
| C21 | C22 | sing | 1.51Å | 1.54Å | |
| C25 | C23 | sing | 1.53Å | 1.51Å | |
| C24 | C23 | sing | 1.53Å | 1.53Å | |
| C23 | C22 | sing | 1.53Å | 1.54Å | |
| C23 | C26 | sing | 1.53Å | 1.56Å | |
| C22 | O7 | sing | 1.43Å | 1.43Å | |
| C26 | O8 | sing | 1.45Å | 1.43Å | |
| O8 | P | sing | 1.57Å | 1.67Å | |
| O10 | P | doub | 1.72Å | 1.62Å | |
| P | O9 | doub | 1.72Å | 1.66Å | |
| N | H1 | sing | 1.01Å | 1.00Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| O3 | H9 | sing | 0.97Å | 0.95Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C6 | H14 | sing | 1.09Å | 1.10Å | |
| N7 | H15 | sing | 0.97Å | 1.00Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C26 | H19 | sing | 1.09Å | 1.10Å | |
| C26 | H20 | sing | 1.09Å | 1.10Å | |
| C24 | H21 | sing | 1.09Å | 1.10Å | |
| C24 | H22 | sing | 1.09Å | 1.10Å | |
| C24 | H23 | sing | 1.09Å | 1.10Å | |
| C25 | H24 | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H26 | sing | 1.09Å | 1.10Å | |
| C22 | H27 | sing | 1.09Å | 1.10Å | |
| O7 | H28 | sing | 0.97Å | 0.95Å | |
| N8 | H29 | sing | 0.97Å | 1.00Å | |
| C20 | H30 | sing | 1.09Å | 1.10Å | |
| C20 | H31 | sing | 1.09Å | 1.10Å | |
| C19 | H32 | sing | 1.09Å | 1.10Å | |
| C19 | H33 | sing | 1.09Å | 1.10Å | |
| C17 | H34 | sing | 1.09Å | 1.10Å | |
| C17 | H35 | sing | 1.09Å | 1.10Å | |
| C16 | H36 | sing | 1.09Å | 1.10Å | |
| C16 | H37 | sing | 1.09Å | 1.10Å | |
| C7 | H38 | sing | 1.09Å | 1.10Å | |
| C10 | H39 | sing | 1.09Å | 1.10Å | |
| O4 | H40 | sing | 0.97Å | 0.95Å | |
| C9 | H41 | sing | 1.09Å | 1.10Å | |
| C11 | H42 | sing | 1.08Å | 1.08Å | |
| C14 | H43 | sing | 1.08Å | 1.08Å | |
| N4 | H44 | sing | 0.97Å | 1.00Å | |
| N4 | H45 | sing | 0.97Å | 1.00Å | |
| C27 | H46 | sing | 1.09Å | 1.10Å | |
| C27 | H47 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C27 | N | 102.9° | 104.6° |
| C27 | C2 | C1 | 107.1° | 105.0° |
| C27 | C2 | H6 | 110.1° | 110.3° |
| C27 | C2 | H7 | 110.0° | 110.4° |
| C2 | C27 | H46 | 111.1° | 110.4° |
| C2 | C27 | H47 | 111.1° | 110.4° |
| C27 | N | C3 | 109.0° | 104.2° |
| C27 | N | H1 | 109.6° | 111.1° |
| N | C27 | H46 | 111.1° | 110.5° |
| N | C27 | H47 | 111.1° | 110.4° |
| C2 | C1 | C3 | 106.6° | 105.1° |
| C2 | C1 | H3 | 110.2° | 110.3° |
| C2 | C1 | H4 | 110.2° | 110.4° |
| C1 | C2 | H6 | 110.0° | 110.3° |
| C1 | C2 | H7 | 110.0° | 110.4° |
| N | C3 | C1 | 101.6° | 104.6° |
| N | C3 | C4 | 112.9° | 110.4° |
| C3 | N | H1 | 109.6° | 111.0° |
| N | C3 | H8 | 110.5° | 110.4° |
| C1 | C3 | C4 | 110.6° | 110.4° |
| C3 | C1 | H3 | 110.2° | 110.3° |
| C3 | C1 | H4 | 110.2° | 110.4° |
| C1 | C3 | H8 | 110.8° | 110.4° |
| C3 | C4 | C5 | 113.7° | 109.5° |
| C3 | C4 | S1 | 108.6° | 109.5° |
| C4 | C3 | H8 | 110.2° | 110.5° |
| C3 | C4 | H10 | 106.6° | 109.5° |
| N4 | C13 | C12 | 120.3° | 120.8° |
| N4 | C13 | N5 | 119.9° | 120.7° |
| C13 | N4 | H44 | 109.5° | 119.9° |
| C13 | N4 | H45 | 109.5° | 120.0° |
| C12 | N3 | C11 | 104.2° | 109.5° |
| N3 | C12 | C13 | 132.8° | 134.7° |
| N3 | C12 | C15 | 109.8° | 107.1° |
| N3 | C11 | N2 | 111.7° | 110.0° |
| N3 | C11 | H42 | 124.2° | 125.0° |
| C5 | C4 | S1 | 116.8° | 109.4° |
| C4 | C5 | S | 115.4° | 109.5° |
| C5 | C4 | H10 | 106.4° | 109.5° |
| C4 | C5 | H11 | 108.0° | 109.5° |
| C4 | C5 | H12 | 108.0° | 109.5° |
| C4 | S1 | C16 | 105.2° | 103.0° |
| S1 | C4 | H10 | 103.7° | 109.5° |
| C12 | C13 | N5 | 119.7° | 118.5° |
| C13 | C12 | C15 | 117.3° | 118.2° |
| C13 | N5 | C14 | 121.3° | 121.2° |
| C5 | S | O | 102.7° | 110.6° |
| C5 | S | N1 | 112.1° | 104.4° |
| C5 | S | O1 | 104.3° | 110.6° |
| S | C5 | H11 | 108.0° | 109.5° |
| S | C5 | H12 | 107.9° | 109.5° |
| C12 | C15 | N2 | 106.8° | 106.0° |
| C12 | C15 | N6 | 122.7° | 119.1° |
| C11 | N2 | C15 | 107.5° | 107.4° |
| C11 | N2 | C8 | 128.3° | 126.2° |
| N2 | C11 | H42 | 124.1° | 125.0° |
| N5 | C14 | N6 | 121.1° | 122.5° |
| N5 | C14 | H43 | 119.4° | 118.7° |
| S1 | C16 | C17 | 111.5° | 109.5° |
| S1 | C16 | H36 | 109.0° | 109.5° |
| S1 | C16 | H37 | 108.9° | 109.5° |
| C16 | C17 | N7 | 114.6° | 109.5° |
| C16 | C17 | H34 | 108.2° | 109.5° |
| C16 | C17 | H35 | 108.2° | 109.4° |
| C17 | C16 | H36 | 109.0° | 109.5° |
| C17 | C16 | H37 | 109.0° | 109.5° |
| O | S | N1 | 110.7° | 104.3° |
| O | S | O1 | 113.4° | 121.0° |
| C17 | N7 | C18 | 118.0° | 120.0° |
| C17 | N7 | H15 | 121.0° | 120.1° |
| N7 | C17 | H34 | 108.1° | 109.5° |
| N7 | C17 | H35 | 108.2° | 109.5° |
| N2 | C15 | N6 | 130.5° | 134.9° |
| C15 | N2 | C8 | 124.1° | 126.3° |
| C15 | N6 | C14 | 117.3° | 120.6° |
| N1 | C6 | C7 | 109.6° | 109.5° |
| C6 | N1 | S | 120.4° | 120.0° |
| C6 | N1 | H5 | 106.7° | 120.0° |
| N1 | C6 | H13 | 109.4° | 109.5° |
| N1 | C6 | H14 | 109.4° | 109.5° |
| C6 | C7 | C10 | 115.3° | 109.9° |
| C6 | C7 | O2 | 113.9° | 109.9° |
| C7 | C6 | H13 | 109.4° | 109.5° |
| C7 | C6 | H14 | 109.4° | 109.5° |
| C6 | C7 | H38 | 107.2° | 109.8° |
| N2 | C8 | C9 | 113.3° | 110.6° |
| N2 | C8 | O2 | 106.7° | 110.6° |
| N2 | C8 | H16 | 110.7° | 110.6° |
| N1 | S | O1 | 113.1° | 104.3° |
| S | N1 | H5 | 106.7° | 120.0° |
| O4 | C10 | C7 | 112.3° | 110.5° |
| O4 | C10 | C9 | 115.8° | 110.5° |
| O4 | C10 | H39 | 109.6° | 110.5° |
| C10 | O4 | H40 | 109.5° | 114.0° |
| C7 | C10 | C9 | 101.2° | 104.2° |
| C10 | C7 | O2 | 105.0° | 107.3° |
| C10 | C7 | H38 | 106.7° | 110.1° |
| C7 | C10 | H39 | 108.6° | 110.5° |
| C10 | C9 | C8 | 104.6° | 102.1° |
| C10 | C9 | O3 | 112.9° | 110.9° |
| C9 | C10 | H39 | 109.0° | 110.6° |
| C10 | C9 | H41 | 109.9° | 110.9° |
| N6 | C14 | H43 | 119.4° | 118.8° |
| O5 | C18 | N7 | 122.4° | 120.0° |
| O5 | C18 | C19 | 119.4° | 120.0° |
| C7 | O2 | C8 | 112.8° | 106.9° |
| O2 | C7 | H38 | 108.3° | 109.9° |
| C8 | C9 | O3 | 108.6° | 110.9° |
| C9 | C8 | O2 | 103.3° | 103.5° |
| C9 | C8 | H16 | 110.7° | 110.8° |
| C8 | C9 | H41 | 109.7° | 110.9° |
| C9 | O3 | H9 | 109.5° | 113.9° |
| O3 | C9 | H41 | 110.9° | 110.8° |
| O2 | C8 | H16 | 111.9° | 110.7° |
| N7 | C18 | C19 | 117.9° | 120.0° |
| C18 | N7 | H15 | 121.0° | 120.0° |
| C18 | C19 | C20 | 110.2° | 109.5° |
| C18 | C19 | H32 | 109.3° | 109.5° |
| C18 | C19 | H33 | 109.3° | 109.5° |
| C19 | C20 | N8 | 119.4° | 109.5° |
| C19 | C20 | H30 | 106.9° | 109.5° |
| C19 | C20 | H31 | 106.9° | 109.4° |
| C20 | C19 | H32 | 109.3° | 109.5° |
| C20 | C19 | H33 | 109.3° | 109.4° |
| C20 | N8 | C21 | 121.1° | 120.0° |
| C20 | N8 | H29 | 119.4° | 120.0° |
| N8 | C20 | H30 | 106.9° | 109.4° |
| N8 | C20 | H31 | 107.0° | 109.5° |
| O6 | C21 | N8 | 124.4° | 120.0° |
| O6 | C21 | C22 | 120.6° | 120.0° |
| N8 | C21 | C22 | 115.0° | 120.0° |
| C21 | N8 | H29 | 119.5° | 120.0° |
| C21 | C22 | C23 | 112.6° | 109.5° |
| C21 | C22 | O7 | 107.7° | 109.4° |
| C21 | C22 | H27 | 108.4° | 109.5° |
| C25 | C23 | C24 | 106.7° | 109.5° |
| C25 | C23 | C22 | 112.3° | 109.5° |
| C25 | C23 | C26 | 106.4° | 109.5° |
| C23 | C25 | H24 | 109.5° | 109.5° |
| C23 | C25 | H25 | 109.5° | 109.5° |
| C23 | C25 | H26 | 109.5° | 109.5° |
| C24 | C23 | C22 | 114.0° | 109.5° |
| C24 | C23 | C26 | 108.4° | 109.5° |
| C23 | C24 | H21 | 109.5° | 109.5° |
| C23 | C24 | H22 | 109.5° | 109.4° |
| C23 | C24 | H23 | 109.5° | 109.4° |
| C22 | C23 | C26 | 108.7° | 109.5° |
| C23 | C22 | O7 | 110.1° | 109.5° |
| C23 | C22 | H27 | 108.3° | 109.5° |
| C23 | C26 | O8 | 109.4° | 109.5° |
| C23 | C26 | H19 | 109.5° | 109.4° |
| C23 | C26 | H20 | 109.5° | 109.5° |
| O7 | C22 | H27 | 109.8° | 109.5° |
| C22 | O7 | H28 | 109.5° | 114.1° |
| C26 | O8 | P | 117.5° | 117.0° |
| O8 | C26 | H19 | 109.5° | 109.5° |
| O8 | C26 | H20 | 109.5° | 109.5° |
| O8 | P | O10 | 113.0° | 120.0° |
| O8 | P | O9 | 104.7° | 120.0° |
| O10 | P | O9 | 123.8° | 120.0° |
| H3 | C1 | H4 | 109.5° | 110.3° |
| H6 | C2 | H7 | 109.5° | 110.3° |
| H11 | C5 | H12 | 109.5° | 109.5° |
| H13 | C6 | H14 | 109.5° | 109.5° |
| H19 | C26 | H20 | 109.5° | 109.5° |
| H21 | C24 | H22 | 109.4° | 109.5° |
| H21 | C24 | H23 | 109.5° | 109.5° |
| H22 | C24 | H23 | 109.5° | 109.5° |
| H24 | C25 | H25 | 109.5° | 109.5° |
| H24 | C25 | H26 | 109.5° | 109.4° |
| H25 | C25 | H26 | 109.5° | 109.5° |
| H30 | C20 | H31 | 109.5° | 109.4° |
| H32 | C19 | H33 | 109.5° | 109.5° |
| H34 | C17 | H35 | 109.5° | 109.5° |
| H36 | C16 | H37 | 109.4° | 109.4° |
| H44 | N4 | H45 | 109.4° | 120.1° |
| H46 | C27 | H47 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C27 | N | H46 | 118.9° | 118.8° |
| C2 | C27 | N | H47 | 118.9° | 118.7° |
| C27 | C2 | C1 | H6 | 119.6° | 118.9° |
| C27 | C2 | C1 | H7 | 119.6° | 119.0° |
| C2 | C27 | N | C3 | 24.1° | 39.6° |
| C27 | C2 | C1 | C3 | 19.4° | 0.0° |
| C2 | C27 | N | H1 | 95.8° | 80.0° |
| C27 | C2 | C1 | H3 | 138.9° | 118.9° |
| C27 | C2 | C1 | H4 | 100.2° | 119.0° |
| C27 | C2 | H6 | H7 | 121.1° | 122.2° |
| C2 | C27 | H46 | H47 | 123.0° | 122.4° |
| N | C27 | C2 | C1 | 2.7° | 23.9° |
| C27 | N | C3 | H1 | 119.9° | 119.6° |
| C27 | N | C3 | C1 | 36.0° | 39.6° |
| C27 | N | C3 | C4 | 154.5° | 158.3° |
| N | C27 | C2 | H6 | 122.3° | 95.0° |
| N | C27 | C2 | H7 | 116.9° | 142.9° |
| C27 | N | C3 | H8 | 81.6° | 79.2° |
| N | C27 | H46 | H47 | 123.1° | 122.4° |
| C2 | C1 | C3 | N | 33.0° | 23.9° |
| C2 | C1 | C3 | H3 | 119.5° | 118.8° |
| C2 | C1 | C3 | H4 | 119.6° | 119.1° |
| C2 | C1 | C3 | C4 | 153.1° | 142.6° |
| C2 | C1 | H3 | H4 | 121.4° | 122.2° |
| C1 | C2 | H6 | H7 | 121.1° | 122.2° |
| C2 | C1 | C3 | H8 | 84.5° | 94.9° |
| C1 | C2 | C27 | H46 | 121.7° | 95.0° |
| C1 | C2 | C27 | H47 | 116.2° | 142.6° |
| N | C3 | C1 | C4 | 120.1° | 118.7° |
| N | C3 | C1 | H8 | 117.4° | 118.8° |
| N | C3 | C4 | H8 | 124.1° | 122.4° |
| N | C3 | C4 | C5 | 43.0° | 58.9° |
| N | C3 | C4 | S1 | 174.9° | 178.9° |
| N | C3 | C1 | H3 | 152.5° | 142.7° |
| N | C3 | C1 | H4 | 86.6° | 95.1° |
| N | C3 | C4 | H10 | 73.9° | 61.1° |
| C3 | N | C27 | H46 | 143.0° | 79.2° |
| C3 | N | C27 | H47 | 94.8° | 158.3° |
| C1 | C3 | C4 | H8 | 122.8° | 122.5° |
| C1 | C3 | C4 | C5 | 156.1° | 174.0° |
| C1 | C3 | C4 | S1 | 72.0° | 66.0° |
| C1 | C3 | N | H1 | 83.9° | 80.1° |
| C3 | C1 | H3 | H4 | 121.3° | 122.2° |
| C3 | C1 | C2 | H6 | 100.3° | 118.9° |
| C3 | C1 | C2 | H7 | 139.0° | 119.0° |
| C1 | C3 | C4 | H10 | 39.1° | 54.0° |
| C3 | C4 | C5 | S1 | 127.7° | 120.0° |
| C3 | C4 | C5 | H10 | 117.0° | 120.0° |
| C3 | C4 | S1 | H10 | 113.1° | 120.0° |
| C3 | C4 | C5 | S | 171.9° | 180.0° |
| C3 | C4 | S1 | C16 | 75.7° | 56.1° |
| C4 | C3 | N | H1 | 34.6° | 38.7° |
| C4 | C3 | C1 | H3 | 87.3° | 98.5° |
| C4 | C3 | C1 | H4 | 33.6° | 23.6° |
| C3 | C4 | C5 | H11 | 51.0° | 60.0° |
| C3 | C4 | C5 | H12 | 67.3° | 60.0° |
| N4 | C13 | C12 | N3 | 2.6° | 0.0° |
| N4 | C13 | C12 | N5 | 177.0° | 180.0° |
| N4 | C13 | C12 | C15 | 179.4° | 179.7° |
| N4 | C13 | N5 | C14 | 178.2° | 179.9° |
| C13 | N4 | H44 | H45 | 120.0° | 179.9° |
| N3 | C12 | C13 | C15 | 176.8° | 179.7° |
| N3 | C12 | C13 | N5 | 179.6° | 179.9° |
| C12 | N3 | C11 | N2 | 0.4° | 0.5° |
| N3 | C12 | C15 | N2 | 0.0° | 0.0° |
| N3 | C12 | C15 | N6 | 178.3° | 180.0° |
| C12 | N3 | C11 | H42 | 179.6° | 180.0° |
| C11 | N3 | C12 | C13 | 177.3° | 180.0° |
| C11 | N3 | C12 | C15 | 0.3° | 0.3° |
| N3 | C11 | N2 | H42 | 180.0° | 179.6° |
| N3 | C11 | N2 | C15 | 0.4° | 0.4° |
| N3 | C11 | N2 | C8 | 179.9° | 179.8° |
| C5 | C4 | S1 | H10 | 116.7° | 120.0° |
| C4 | C5 | S | H11 | 120.9° | 120.0° |
| C4 | C5 | S | H12 | 120.9° | 120.0° |
| C5 | C4 | S1 | C16 | 54.5° | 63.9° |
| C4 | C5 | S | O | 154.8° | 68.4° |
| C4 | C5 | S | N1 | 35.9° | 180.0° |
| C4 | C5 | S | O1 | 86.8° | 68.4° |
| C5 | C4 | C3 | H8 | 81.2° | 63.5° |
| C4 | C5 | H11 | H12 | 117.3° | 120.0° |
| S1 | C4 | C5 | S | 60.4° | 60.0° |
| C4 | S1 | C16 | C17 | 146.8° | 174.9° |
| S1 | C4 | C3 | H8 | 50.7° | 56.4° |
| S1 | C4 | C5 | H11 | 178.7° | 60.0° |
| S1 | C4 | C5 | H12 | 60.5° | 180.0° |
| C4 | S1 | C16 | H36 | 92.9° | 65.1° |
| C4 | S1 | C16 | H37 | 26.5° | 54.9° |
| C12 | C13 | N5 | C14 | 4.8° | 0.1° |
| C13 | C12 | C15 | N2 | 177.5° | 179.8° |
| C13 | C12 | C15 | N6 | 4.2° | 0.3° |
| C12 | C13 | N4 | H44 | 177.0° | 0.0° |
| C12 | C13 | N4 | H45 | 63.0° | 180.0° |
| N5 | C13 | C12 | C15 | 3.6° | 0.3° |
| C13 | N5 | C14 | N6 | 6.4° | 0.1° |
| C13 | N5 | C14 | H43 | 173.6° | 180.0° |
| N5 | C13 | N4 | H44 | 0.0° | 180.0° |
| N5 | C13 | N4 | H45 | 120.0° | 0.0° |
| C5 | S | O | N1 | 119.8° | 111.7° |
| C5 | S | O | O1 | 111.9° | 131.5° |
| C5 | S | N1 | C6 | 79.6° | 65.0° |
| C5 | S | N1 | O1 | 117.6° | 116.1° |
| C5 | S | N1 | H5 | 42.0° | 115.0° |
| S | C5 | C4 | H10 | 54.9° | 60.0° |
| S | C5 | H11 | H12 | 117.2° | 120.0° |
| C12 | C15 | N2 | C11 | 0.2° | 0.2° |
| C12 | C15 | N2 | N6 | 178.0° | 179.9° |
| C12 | C15 | N2 | C8 | 179.7° | 180.0° |
| C12 | C15 | N6 | C14 | 5.6° | 0.1° |
| C11 | N2 | C15 | C8 | 179.5° | 179.7° |
| C11 | N2 | C15 | N6 | 177.8° | 179.7° |
| C11 | N2 | C8 | C9 | 90.6° | 90.8° |
| C11 | N2 | C8 | O2 | 22.3° | 23.2° |
| C11 | N2 | C8 | H16 | 144.4° | 146.1° |
| N5 | C14 | N6 | C15 | 6.6° | 0.2° |
| N5 | C14 | N6 | H43 | 180.0° | 179.8° |
| S1 | C16 | C17 | H36 | 120.3° | 120.0° |
| S1 | C16 | C17 | H37 | 120.3° | 120.0° |
| S1 | C16 | C17 | N7 | 85.3° | 180.0° |
| C16 | S1 | C4 | H10 | 171.2° | 176.1° |
| S1 | C16 | C17 | H34 | 154.0° | 59.9° |
| S1 | C16 | C17 | H35 | 35.4° | 60.0° |
| S1 | C16 | H36 | H37 | 119.0° | 120.0° |
| C16 | C17 | N7 | H34 | 120.7° | 120.0° |
| C16 | C17 | N7 | H35 | 120.7° | 120.0° |
| C16 | C17 | N7 | C18 | 163.0° | 180.0° |
| C16 | C17 | N7 | H15 | 17.0° | 0.0° |
| C16 | C17 | H34 | H35 | 117.7° | 119.9° |
| C17 | C16 | H36 | H37 | 119.1° | 120.0° |
| O | S | N1 | C6 | 34.4° | 178.9° |
| O | S | N1 | O1 | 128.5° | 127.8° |
| O | S | N1 | H5 | 155.9° | 1.1° |
| O | S | C5 | H11 | 33.9° | 171.7° |
| O | S | C5 | H12 | 84.4° | 51.6° |
| C17 | N7 | C18 | O5 | 2.7° | 0.0° |
| C17 | N7 | C18 | H15 | 180.0° | 180.0° |
| C17 | N7 | C18 | C19 | 176.8° | 180.0° |
| N7 | C17 | H34 | H35 | 117.7° | 120.1° |
| N7 | C17 | C16 | H36 | 35.0° | 60.0° |
| N7 | C17 | C16 | H37 | 154.4° | 60.0° |
| N2 | C15 | N6 | C14 | 176.6° | 180.0° |
| C15 | N2 | C8 | C9 | 88.7° | 89.5° |
| C15 | N2 | C8 | O2 | 158.3° | 156.5° |
| C15 | N2 | C8 | H16 | 36.3° | 33.5° |
| C15 | N2 | C11 | H42 | 179.6° | 180.0° |
| N6 | C15 | N2 | C8 | 1.7° | 0.0° |
| C15 | N6 | C14 | H43 | 173.5° | 180.0° |
| N1 | C6 | C7 | H13 | 120.0° | 120.0° |
| N1 | C6 | C7 | H14 | 120.0° | 120.0° |
| C6 | N1 | S | H5 | 121.5° | 180.0° |
| C6 | N1 | S | O1 | 162.9° | 51.1° |
| N1 | C6 | C7 | C10 | 169.6° | 175.7° |
| N1 | C6 | C7 | O2 | 48.1° | 66.5° |
| N1 | C6 | H13 | H14 | 119.9° | 120.0° |
| N1 | C6 | C7 | H38 | 71.7° | 54.5° |
| C7 | C6 | N1 | S | 166.5° | 165.0° |
| C6 | C7 | C10 | O4 | 78.0° | 119.9° |
| C6 | C7 | C10 | O2 | 126.2° | 119.4° |
| C6 | C7 | C10 | H38 | 119.0° | 121.1° |
| C6 | C7 | C10 | C9 | 158.0° | 121.4° |
| C6 | C7 | O2 | H38 | 119.2° | 121.0° |
| C6 | C7 | O2 | C8 | 143.1° | 146.0° |
| C7 | C6 | N1 | H5 | 72.0° | 15.0° |
| C7 | C6 | H13 | H14 | 119.9° | 120.0° |
| C6 | C7 | C10 | H39 | 43.4° | 2.6° |
| N2 | C8 | C9 | C10 | 88.0° | 155.5° |
| N2 | C8 | O2 | C7 | 113.0° | 158.6° |
| N2 | C8 | C9 | O2 | 115.0° | 118.5° |
| N2 | C8 | C9 | H16 | 125.0° | 122.9° |
| N2 | C8 | C9 | O3 | 151.1° | 86.3° |
| N2 | C8 | O2 | H16 | 121.3° | 122.9° |
| N2 | C8 | C9 | H41 | 29.8° | 37.3° |
| C8 | N2 | C11 | H42 | 0.1° | 0.3° |
| N1 | S | C5 | H11 | 85.0° | 60.0° |
| N1 | S | C5 | H12 | 156.8° | 60.0° |
| S | N1 | C6 | H13 | 73.5° | 75.0° |
| S | N1 | C6 | H14 | 46.5° | 45.0° |
| O1 | S | N1 | H5 | 75.6° | 128.9° |
| O1 | S | C5 | H11 | 152.3° | 51.6° |
| O1 | S | C5 | H12 | 34.1° | 171.7° |
| O4 | C10 | C7 | C9 | 124.0° | 118.7° |
| O4 | C10 | C7 | H39 | 121.4° | 122.5° |
| O4 | C10 | C9 | H39 | 124.0° | 122.6° |
| O4 | C10 | C7 | O2 | 155.8° | 120.7° |
| O4 | C10 | C9 | C8 | 157.4° | 97.8° |
| O4 | C10 | C9 | O3 | 39.5° | 20.4° |
| O4 | C10 | C7 | H38 | 41.0° | 1.2° |
| O4 | C10 | C9 | H41 | 84.9° | 144.0° |
| C7 | C10 | C9 | H39 | 114.4° | 118.8° |
| C10 | C7 | O2 | H38 | 113.7° | 119.6° |
| C7 | C10 | C9 | C8 | 35.7° | 20.9° |
| C7 | C10 | C9 | O3 | 82.1° | 139.0° |
| C10 | C7 | O2 | C8 | 16.0° | 26.6° |
| C10 | C7 | C6 | H13 | 49.6° | 64.3° |
| C10 | C7 | C6 | H14 | 70.4° | 55.7° |
| C7 | C10 | O4 | H40 | 180.0° | 180.0° |
| C7 | C10 | C9 | H41 | 153.4° | 97.3° |
| C9 | C10 | C7 | O2 | 31.8° | 2.1° |
| C10 | C9 | C8 | O3 | 120.8° | 118.2° |
| C10 | C9 | C8 | H41 | 117.9° | 118.2° |
| C10 | C9 | O3 | H41 | 123.9° | 123.7° |
| C10 | C9 | C8 | O2 | 27.0° | 37.1° |
| C10 | C9 | O3 | H9 | 180.0° | 61.5° |
| C10 | C9 | C8 | H16 | 146.9° | 81.6° |
| C9 | C10 | C7 | H38 | 83.1° | 117.5° |
| C9 | C10 | O4 | H40 | 64.5° | 65.3° |
| O5 | C18 | N7 | C19 | 174.1° | 179.9° |
| O5 | C18 | C19 | C20 | 53.0° | 0.1° |
| O5 | C18 | N7 | H15 | 177.3° | 180.0° |
| O5 | C18 | C19 | H32 | 173.1° | 120.0° |
| O5 | C18 | C19 | H33 | 67.1° | 120.0° |
| C7 | O2 | C8 | C9 | 6.6° | 40.1° |
| O2 | C7 | C6 | H13 | 71.9° | 53.5° |
| O2 | C7 | C6 | H14 | 168.1° | 173.5° |
| C7 | O2 | C8 | H16 | 125.7° | 78.6° |
| O2 | C7 | C10 | H39 | 82.8° | 116.8° |
| C8 | C9 | O3 | H41 | 120.6° | 123.7° |
| C9 | C8 | O2 | H16 | 119.1° | 118.7° |
| C8 | C9 | O3 | H9 | 64.5° | 174.1° |
| C8 | C9 | C10 | H39 | 78.6° | 139.6° |
| O3 | C9 | C8 | O2 | 93.8° | 155.3° |
| O3 | C9 | C8 | H16 | 26.1° | 36.6° |
| O3 | C9 | C10 | H39 | 163.5° | 102.2° |
| C8 | O2 | C7 | H38 | 97.7° | 93.1° |
| O2 | C8 | C9 | H41 | 144.9° | 81.1° |
| N7 | C18 | C19 | C20 | 121.3° | 180.0° |
| N7 | C18 | C19 | H32 | 1.2° | 60.0° |
| N7 | C18 | C19 | H33 | 118.6° | 60.1° |
| C18 | N7 | C17 | H34 | 42.3° | 60.0° |
| C18 | N7 | C17 | H35 | 76.3° | 60.1° |
| C18 | C19 | C20 | H32 | 120.1° | 120.1° |
| C18 | C19 | C20 | H33 | 120.1° | 120.0° |
| C18 | C19 | C20 | N8 | 172.6° | 179.9° |
| C19 | C18 | N7 | H15 | 3.2° | 0.0° |
| C18 | C19 | C20 | H30 | 51.2° | 60.0° |
| C18 | C19 | C20 | H31 | 66.0° | 60.0° |
| C18 | C19 | H32 | H33 | 119.7° | 120.0° |
| C19 | C20 | N8 | H30 | 121.4° | 120.0° |
| C19 | C20 | N8 | H31 | 121.4° | 120.0° |
| C19 | C20 | N8 | C21 | 104.8° | 180.0° |
| C19 | C20 | N8 | H29 | 75.2° | 0.1° |
| C19 | C20 | H30 | H31 | 115.5° | 120.0° |
| C20 | C19 | H32 | H33 | 119.7° | 119.9° |
| C20 | N8 | C21 | O6 | 3.8° | 4.9° |
| C20 | N8 | C21 | H29 | 180.0° | 179.9° |
| C20 | N8 | C21 | C22 | 177.4° | 175.1° |
| N8 | C20 | H30 | H31 | 115.5° | 120.1° |
| N8 | C20 | C19 | H32 | 67.3° | 60.0° |
| N8 | C20 | C19 | H33 | 52.5° | 60.0° |
| O6 | C21 | N8 | C22 | 178.8° | 179.9° |
| O6 | C21 | C22 | C23 | 63.5° | 108.3° |
| O6 | C21 | C22 | O7 | 175.0° | 11.7° |
| O6 | C21 | C22 | H27 | 56.2° | 131.7° |
| O6 | C21 | N8 | H29 | 176.2° | 175.2° |
| N8 | C21 | C22 | C23 | 117.7° | 71.8° |
| N8 | C21 | C22 | O7 | 3.8° | 168.3° |
| N8 | C21 | C22 | H27 | 122.6° | 48.2° |
| C21 | N8 | C20 | H30 | 16.6° | 60.0° |
| C21 | N8 | C20 | H31 | 133.8° | 60.0° |
| C21 | C22 | C23 | C25 | 53.1° | 174.4° |
| C21 | C22 | C23 | C24 | 68.4° | 65.6° |
| C21 | C22 | C23 | O7 | 120.2° | 119.9° |
| C21 | C22 | C23 | H27 | 119.8° | 120.0° |
| C21 | C22 | C23 | C26 | 170.5° | 54.4° |
| C21 | C22 | O7 | H27 | 117.8° | 120.0° |
| C21 | C22 | O7 | H28 | 161.6° | 60.0° |
| C22 | C21 | N8 | H29 | 2.6° | 4.8° |
| C25 | C23 | C24 | C22 | 124.5° | 120.0° |
| C25 | C23 | C24 | C26 | 114.3° | 120.0° |
| C25 | C23 | C22 | C26 | 117.4° | 120.0° |
| C25 | C23 | C22 | O7 | 67.1° | 54.4° |
| C25 | C23 | C26 | O8 | 177.3° | 60.0° |
| C25 | C23 | C26 | H19 | 57.3° | 60.0° |
| C25 | C23 | C26 | H20 | 62.8° | 180.0° |
| C25 | C23 | C24 | H21 | 180.0° | 172.6° |
| C25 | C23 | C24 | H22 | 60.0° | 52.6° |
| C25 | C23 | C24 | H23 | 60.0° | 67.4° |
| C23 | C25 | H24 | H25 | 120.0° | 120.0° |
| C23 | C25 | H24 | H26 | 120.0° | 120.0° |
| C23 | C25 | H25 | H26 | 120.0° | 120.0° |
| C25 | C23 | C22 | H27 | 172.9° | 65.6° |
| C24 | C23 | C22 | C26 | 121.1° | 120.0° |
| C24 | C23 | C22 | O7 | 171.4° | 174.5° |
| C24 | C23 | C26 | O8 | 62.8° | 60.0° |
| C24 | C23 | C26 | H19 | 57.2° | 180.0° |
| C24 | C23 | C26 | H20 | 177.2° | 60.0° |
| C23 | C24 | H21 | H22 | 120.0° | 120.0° |
| C23 | C24 | H21 | H23 | 120.0° | 120.0° |
| C23 | C24 | H22 | H23 | 120.0° | 120.0° |
| C24 | C23 | C25 | H24 | 180.0° | 56.5° |
| C24 | C23 | C25 | H25 | 60.0° | 63.5° |
| C24 | C23 | C25 | H26 | 60.0° | 176.5° |
| C24 | C23 | C22 | H27 | 51.4° | 54.4° |
| C23 | C22 | O7 | H27 | 119.1° | 120.0° |
| C22 | C23 | C26 | O8 | 61.6° | 180.0° |
| C22 | C23 | C26 | H19 | 178.4° | 60.0° |
| C22 | C23 | C26 | H20 | 58.3° | 60.0° |
| C22 | C23 | C24 | H21 | 55.5° | 67.4° |
| C22 | C23 | C24 | H22 | 64.5° | 172.6° |
| C22 | C23 | C24 | H23 | 175.5° | 52.6° |
| C22 | C23 | C25 | H24 | 54.4° | 63.5° |
| C22 | C23 | C25 | H25 | 174.4° | 176.5° |
| C22 | C23 | C25 | H26 | 65.6° | 56.5° |
| C23 | C22 | O7 | H28 | 75.3° | 59.9° |
| C26 | C23 | C22 | O7 | 50.4° | 65.6° |
| C23 | C26 | O8 | H19 | 120.0° | 120.0° |
| C23 | C26 | O8 | H20 | 120.0° | 120.0° |
| C23 | C26 | O8 | P | 122.7° | 180.0° |
| C23 | C26 | H19 | H20 | 120.0° | 120.0° |
| C26 | C23 | C24 | H21 | 65.7° | 52.6° |
| C26 | C23 | C24 | H22 | 174.3° | 67.4° |
| C26 | C23 | C24 | H23 | 54.3° | 172.5° |
| C26 | C23 | C25 | H24 | 64.4° | 176.5° |
| C26 | C23 | C25 | H25 | 55.6° | 56.5° |
| C26 | C23 | C25 | H26 | 175.6° | 63.5° |
| C26 | C23 | C22 | H27 | 69.7° | 174.4° |
| C26 | O8 | P | O10 | 30.7° | 60.0° |
| C26 | O8 | P | O9 | 168.1° | 120.0° |
| O8 | C26 | H19 | H20 | 120.0° | 120.0° |
| O8 | P | O10 | O9 | 128.1° | 180.0° |
| P | O8 | C26 | H19 | 117.4° | 60.0° |
| P | O8 | C26 | H20 | 2.7° | 60.0° |
| H1 | N | C3 | H8 | 158.5° | 161.2° |
| H1 | N | C27 | H46 | 23.1° | 161.2° |
| H1 | N | C27 | H47 | 145.2° | 38.7° |
| H3 | C1 | C2 | H6 | 19.3° | 122.2° |
| H3 | C1 | C2 | H7 | 101.5° | 0.1° |
| H3 | C1 | C3 | H8 | 35.1° | 24.0° |
| H4 | C1 | C2 | H6 | 140.2° | 0.1° |
| H4 | C1 | C2 | H7 | 19.4° | 122.0° |
| H4 | C1 | C3 | H8 | 156.0° | 146.1° |
| H5 | N1 | C6 | H13 | 48.0° | 105.0° |
| H5 | N1 | C6 | H14 | 168.0° | 135.0° |
| H6 | C2 | C27 | H46 | 118.7° | 146.2° |
| H6 | C2 | C27 | H47 | 3.4° | 23.7° |
| H7 | C2 | C27 | H46 | 2.1° | 24.0° |
| H7 | C2 | C27 | H47 | 124.2° | 98.4° |
| H8 | C3 | C4 | H10 | 161.9° | 176.4° |
| H9 | O3 | C9 | H41 | 56.1° | 62.2° |
| H10 | C4 | C5 | H11 | 66.0° | 180.0° |
| H10 | C4 | C5 | H12 | 175.7° | 60.0° |
| H13 | C6 | C7 | H38 | 168.3° | 174.5° |
| H14 | C6 | C7 | H38 | 48.3° | 65.5° |
| H15 | N7 | C17 | H34 | 137.8° | 120.0° |
| H15 | N7 | C17 | H35 | 103.7° | 119.9° |
| H16 | C8 | C9 | H41 | 95.2° | 160.3° |
| H21 | C24 | H22 | H23 | 120.0° | 120.0° |
| H24 | C25 | H25 | H26 | 120.0° | 120.0° |
| H27 | C22 | O7 | H28 | 43.8° | 180.0° |
| H29 | N8 | C20 | H30 | 163.4° | 120.1° |
| H29 | N8 | C20 | H31 | 46.2° | 119.9° |
| H30 | C20 | C19 | H32 | 171.3° | 180.0° |
| H30 | C20 | C19 | H33 | 68.9° | 60.0° |
| H31 | C20 | C19 | H32 | 54.1° | 60.1° |
| H31 | C20 | C19 | H33 | 173.9° | 180.0° |
| H34 | C17 | C16 | H36 | 85.7° | 180.0° |
| H34 | C17 | C16 | H37 | 33.7° | 60.1° |
| H35 | C17 | C16 | H36 | 155.8° | 60.0° |
| H35 | C17 | C16 | H37 | 84.9° | 180.0° |
| H38 | C7 | C10 | H39 | 162.3° | 123.7° |
| H39 | C10 | O4 | H40 | 59.2° | 57.4° |
| H39 | C10 | C9 | H41 | 39.1° | 21.4° |
