PRD_000956
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | sing | 1.51Å | 1.48Å | |
| C4 | C1 | sing | 1.53Å | 1.51Å | |
| C9 | C7 | sing | 1.53Å | 1.50Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C5 | O1 | doub | 1.21Å | 1.17Å | |
| C5 | N1 | sing | 1.35Å | 1.29Å | |
| C29 | C3 | sing | 1.53Å | 1.50Å | |
| N1 | C6 | sing | 1.47Å | 1.40Å | |
| C7 | C6 | sing | 1.53Å | 1.49Å | |
| C7 | C8 | sing | 1.53Å | 1.49Å | |
| C6 | C10 | sing | 1.51Å | 1.46Å | |
| O8 | S1 | doub | 1.42Å | 1.48Å | |
| C10 | O2 | doub | 1.21Å | 1.18Å | |
| C10 | N2 | sing | 1.35Å | 1.33Å | |
| N2 | C11 | sing | 1.47Å | 1.44Å | |
| S1 | C13 | sing | 1.81Å | 1.73Å | |
| S1 | C14 | sing | 1.81Å | 1.70Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | C15 | sing | 1.51Å | 1.50Å | |
| O3 | C15 | doub | 1.21Å | 1.19Å | |
| C15 | N3 | sing | 1.35Å | 1.32Å | |
| C27 | C26 | sing | 1.53Å | 1.48Å | |
| N3 | C16 | sing | 1.47Å | 1.45Å | |
| O7 | C24 | sing | 1.43Å | 1.41Å | |
| C26 | C28 | sing | 1.53Å | 1.49Å | |
| C26 | C25 | sing | 1.53Å | 1.48Å | |
| C16 | C25 | sing | 1.53Å | 1.50Å | |
| C16 | C17 | sing | 1.53Å | 1.51Å | |
| C23 | C22 | sing | 1.53Å | 1.51Å | |
| C24 | C22 | sing | 1.53Å | 1.50Å | |
| C22 | C17 | sing | 1.53Å | 1.52Å | |
| C17 | O4 | sing | 1.43Å | 1.39Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| N3 | H10 | sing | 0.97Å | 1.00Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C25 | H12 | sing | 1.09Å | 1.10Å | |
| C25 | H13 | sing | 1.09Å | 1.10Å | |
| C26 | H14 | sing | 1.09Å | 1.10Å | |
| C28 | H15 | sing | 1.09Å | 1.10Å | |
| C28 | H16 | sing | 1.09Å | 1.10Å | |
| C28 | H17 | sing | 1.09Å | 1.10Å | |
| C27 | H18 | sing | 1.09Å | 1.10Å | |
| C27 | H19 | sing | 1.09Å | 1.10Å | |
| C27 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H24 | sing | 1.09Å | 1.10Å | |
| C23 | H25 | sing | 1.09Å | 1.10Å | |
| C24 | H26 | sing | 1.09Å | 1.10Å | |
| C24 | H27 | sing | 1.09Å | 1.10Å | |
| O7 | H28 | sing | 0.97Å | 0.95Å | |
| O4 | H29 | sing | 0.97Å | 0.95Å | |
| N2 | H30 | sing | 0.97Å | 1.00Å | |
| C6 | H31 | sing | 1.09Å | 1.10Å | |
| C7 | H32 | sing | 1.09Å | 1.10Å | |
| C9 | H33 | sing | 1.09Å | 1.10Å | |
| C9 | H34 | sing | 1.09Å | 1.10Å | |
| C9 | H35 | sing | 1.09Å | 1.10Å | |
| C8 | H36 | sing | 1.09Å | 1.10Å | |
| C8 | H37 | sing | 1.09Å | 1.10Å | |
| C8 | H38 | sing | 1.09Å | 1.10Å | |
| N1 | H39 | sing | 0.97Å | 1.00Å | |
| C4 | H40 | sing | 1.09Å | 1.10Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C1 | H42 | sing | 1.09Å | 1.10Å | |
| C1 | H43 | sing | 1.09Å | 1.10Å | |
| C2 | H44 | sing | 1.09Å | 1.10Å | |
| C2 | H45 | sing | 1.09Å | 1.10Å | |
| C3 | H46 | sing | 1.09Å | 1.10Å | |
| C3 | H47 | sing | 1.09Å | 1.10Å | |
| C29 | H48 | sing | 1.09Å | 1.10Å | |
| C29 | H49 | sing | 1.09Å | 1.10Å | |
| C29 | H50 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C1 | 107.2° | 109.5° |
| C4 | C5 | O1 | 121.2° | 120.0° |
| C4 | C5 | N1 | 117.8° | 120.0° |
| C5 | C4 | H40 | 110.0° | 109.5° |
| C5 | C4 | H41 | 110.0° | 109.5° |
| C4 | C1 | C2 | 111.4° | 109.5° |
| C1 | C4 | H40 | 110.0° | 109.4° |
| C1 | C4 | H41 | 110.0° | 109.5° |
| C4 | C1 | H42 | 109.0° | 109.5° |
| C4 | C1 | H43 | 109.0° | 109.5° |
| C9 | C7 | C6 | 107.0° | 109.5° |
| C9 | C7 | C8 | 107.7° | 109.5° |
| C9 | C7 | H32 | 109.4° | 109.5° |
| C7 | C9 | H33 | 109.5° | 109.4° |
| C7 | C9 | H34 | 109.5° | 109.4° |
| C7 | C9 | H35 | 109.4° | 109.4° |
| C1 | C2 | C3 | 109.9° | 109.4° |
| C2 | C1 | H42 | 109.0° | 109.4° |
| C2 | C1 | H43 | 109.0° | 109.5° |
| C1 | C2 | H44 | 109.4° | 109.4° |
| C1 | C2 | H45 | 109.3° | 109.5° |
| C2 | C3 | C29 | 108.4° | 109.4° |
| C3 | C2 | H44 | 109.4° | 109.5° |
| C3 | C2 | H45 | 109.4° | 109.5° |
| C2 | C3 | H46 | 109.8° | 109.4° |
| C2 | C3 | H47 | 109.7° | 109.5° |
| O1 | C5 | N1 | 121.0° | 120.0° |
| C5 | N1 | C6 | 122.9° | 120.0° |
| C5 | N1 | H39 | 118.5° | 120.0° |
| C29 | C3 | H46 | 109.7° | 109.5° |
| C29 | C3 | H47 | 109.7° | 109.5° |
| C3 | C29 | H48 | 109.5° | 109.4° |
| C3 | C29 | H49 | 109.5° | 109.5° |
| C3 | C29 | H50 | 109.5° | 109.4° |
| N1 | C6 | C7 | 98.1° | 109.5° |
| N1 | C6 | C10 | 107.5° | 109.4° |
| N1 | C6 | H31 | 114.3° | 109.5° |
| C6 | N1 | H39 | 118.6° | 120.0° |
| C6 | C7 | C8 | 113.7° | 109.4° |
| C7 | C6 | C10 | 109.5° | 109.5° |
| C7 | C6 | H31 | 112.9° | 109.5° |
| C6 | C7 | H32 | 109.5° | 109.5° |
| C8 | C7 | H32 | 109.4° | 109.5° |
| C7 | C8 | H36 | 109.5° | 109.5° |
| C7 | C8 | H37 | 109.5° | 109.5° |
| C7 | C8 | H38 | 109.5° | 109.5° |
| C6 | C10 | O2 | 115.7° | 120.0° |
| C6 | C10 | N2 | 120.4° | 120.0° |
| C10 | C6 | H31 | 113.4° | 109.5° |
| O8 | S1 | C13 | 109.7° | 109.4° |
| O8 | S1 | C14 | 110.4° | 109.4° |
| O2 | C10 | N2 | 123.9° | 120.0° |
| C10 | N2 | C11 | 122.9° | 120.0° |
| C10 | N2 | H30 | 118.5° | 120.0° |
| N2 | C11 | C12 | 111.6° | 109.5° |
| N2 | C11 | C15 | 112.2° | 109.5° |
| N2 | C11 | H9 | 108.6° | 109.4° |
| C11 | N2 | H30 | 118.5° | 120.0° |
| C13 | S1 | C14 | 114.4° | 103.0° |
| S1 | C13 | C12 | 107.6° | 109.5° |
| S1 | C13 | H5 | 109.9° | 109.5° |
| S1 | C13 | H6 | 110.0° | 109.5° |
| S1 | C14 | H2 | 109.5° | 109.5° |
| S1 | C14 | H3 | 109.5° | 109.5° |
| S1 | C14 | H4 | 109.5° | 109.5° |
| C13 | C12 | C11 | 120.7° | 109.5° |
| C12 | C13 | H5 | 109.9° | 109.5° |
| C12 | C13 | H6 | 109.9° | 109.4° |
| C13 | C12 | H7 | 106.6° | 109.5° |
| C13 | C12 | H8 | 106.6° | 109.4° |
| C12 | C11 | C15 | 109.1° | 109.5° |
| C11 | C12 | H7 | 106.6° | 109.5° |
| C11 | C12 | H8 | 106.6° | 109.5° |
| C12 | C11 | H9 | 107.4° | 109.5° |
| C11 | C15 | O3 | 121.4° | 120.0° |
| C11 | C15 | N3 | 119.0° | 120.0° |
| C15 | C11 | H9 | 107.8° | 109.5° |
| O3 | C15 | N3 | 119.7° | 120.0° |
| C15 | N3 | C16 | 125.2° | 120.0° |
| C15 | N3 | H10 | 117.4° | 120.1° |
| C27 | C26 | C28 | 108.2° | 109.5° |
| C27 | C26 | C25 | 106.9° | 109.5° |
| C27 | C26 | H14 | 111.3° | 109.5° |
| C26 | C27 | H18 | 109.5° | 109.5° |
| C26 | C27 | H19 | 109.5° | 109.5° |
| C26 | C27 | H20 | 109.4° | 109.5° |
| N3 | C16 | C25 | 108.7° | 109.5° |
| N3 | C16 | C17 | 114.4° | 109.4° |
| C16 | N3 | H10 | 117.4° | 120.0° |
| N3 | C16 | H11 | 111.4° | 109.5° |
| O7 | C24 | C22 | 112.0° | 109.5° |
| O7 | C24 | H26 | 108.8° | 109.5° |
| O7 | C24 | H27 | 108.8° | 109.5° |
| C24 | O7 | H28 | 109.5° | 113.9° |
| C28 | C26 | C25 | 107.9° | 109.5° |
| C28 | C26 | H14 | 111.2° | 109.4° |
| C26 | C28 | H15 | 109.5° | 109.5° |
| C26 | C28 | H16 | 109.5° | 109.5° |
| C26 | C28 | H17 | 109.5° | 109.5° |
| C26 | C25 | C16 | 113.6° | 109.5° |
| C26 | C25 | H12 | 108.5° | 109.5° |
| C26 | C25 | H13 | 108.4° | 109.5° |
| C25 | C26 | H14 | 111.2° | 109.5° |
| C25 | C16 | C17 | 100.7° | 109.5° |
| C25 | C16 | H11 | 110.6° | 109.5° |
| C16 | C25 | H12 | 108.4° | 109.5° |
| C16 | C25 | H13 | 108.4° | 109.5° |
| C16 | C17 | C22 | 115.8° | 109.5° |
| C16 | C17 | O4 | 106.7° | 109.5° |
| C17 | C16 | H11 | 110.5° | 109.5° |
| C16 | C17 | H21 | 107.0° | 109.5° |
| C23 | C22 | C24 | 109.0° | 109.5° |
| C23 | C22 | C17 | 111.3° | 109.5° |
| C23 | C22 | H22 | 109.5° | 109.5° |
| C22 | C23 | H23 | 109.5° | 109.5° |
| C22 | C23 | H24 | 109.5° | 109.5° |
| C22 | C23 | H25 | 109.4° | 109.5° |
| C24 | C22 | C17 | 107.9° | 109.5° |
| C24 | C22 | H22 | 109.7° | 109.4° |
| C22 | C24 | H26 | 108.8° | 109.5° |
| C22 | C24 | H27 | 108.9° | 109.5° |
| C22 | C17 | O4 | 111.6° | 109.5° |
| C22 | C17 | H21 | 106.9° | 109.4° |
| C17 | C22 | H22 | 109.5° | 109.4° |
| O4 | C17 | H21 | 108.6° | 109.5° |
| C17 | O4 | H29 | 109.5° | 114.0° |
| H2 | C14 | H3 | 109.5° | 109.4° |
| H2 | C14 | H4 | 109.5° | 109.4° |
| H3 | C14 | H4 | 109.5° | 109.5° |
| H5 | C13 | H6 | 109.5° | 109.5° |
| H7 | C12 | H8 | 109.5° | 109.5° |
| H12 | C25 | H13 | 109.4° | 109.5° |
| H15 | C28 | H16 | 109.5° | 109.5° |
| H15 | C28 | H17 | 109.4° | 109.5° |
| H16 | C28 | H17 | 109.5° | 109.5° |
| H18 | C27 | H19 | 109.5° | 109.5° |
| H18 | C27 | H20 | 109.5° | 109.5° |
| H19 | C27 | H20 | 109.5° | 109.4° |
| H23 | C23 | H24 | 109.4° | 109.4° |
| H23 | C23 | H25 | 109.5° | 109.5° |
| H24 | C23 | H25 | 109.5° | 109.5° |
| H26 | C24 | H27 | 109.5° | 109.4° |
| H33 | C9 | H34 | 109.5° | 109.5° |
| H33 | C9 | H35 | 109.5° | 109.5° |
| H34 | C9 | H35 | 109.5° | 109.5° |
| H36 | C8 | H37 | 109.5° | 109.4° |
| H36 | C8 | H38 | 109.5° | 109.5° |
| H37 | C8 | H38 | 109.4° | 109.5° |
| H40 | C4 | H41 | 109.4° | 109.4° |
| H42 | C1 | H43 | 109.4° | 109.5° |
| H44 | C2 | H45 | 109.5° | 109.5° |
| H46 | C3 | H47 | 109.5° | 109.5° |
| H48 | C29 | H49 | 109.4° | 109.5° |
| H48 | C29 | H50 | 109.5° | 109.5° |
| H49 | C29 | H50 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C1 | H40 | 119.7° | 120.0° |
| C5 | C4 | C1 | H41 | 119.7° | 120.1° |
| C5 | C4 | C1 | C2 | 179.5° | 180.0° |
| C4 | C5 | O1 | N1 | 179.5° | 179.9° |
| C4 | C5 | N1 | C6 | 176.8° | 179.9° |
| C4 | C5 | N1 | H39 | 3.2° | 0.0° |
| C5 | C4 | H40 | H41 | 121.0° | 120.1° |
| C5 | C4 | C1 | H42 | 59.2° | 60.1° |
| C5 | C4 | C1 | H43 | 60.2° | 59.9° |
| C4 | C1 | C2 | H42 | 120.3° | 120.0° |
| C4 | C1 | C2 | H43 | 120.3° | 120.0° |
| C4 | C1 | C2 | C3 | 174.8° | 180.0° |
| C1 | C4 | C5 | O1 | 77.3° | 0.1° |
| C1 | C4 | C5 | N1 | 102.1° | 180.0° |
| C1 | C4 | H40 | H41 | 121.0° | 119.9° |
| C4 | C1 | H42 | H43 | 119.1° | 120.0° |
| C4 | C1 | C2 | H44 | 54.7° | 60.0° |
| C4 | C1 | C2 | H45 | 65.1° | 60.0° |
| C9 | C7 | C6 | N1 | 60.5° | 60.0° |
| C9 | C7 | C6 | C8 | 118.9° | 120.0° |
| C9 | C7 | C6 | H32 | 118.4° | 120.0° |
| C9 | C7 | C8 | H32 | 118.8° | 120.0° |
| C9 | C7 | C6 | C10 | 172.4° | 180.0° |
| C9 | C7 | C6 | H31 | 60.3° | 60.0° |
| C7 | C9 | H33 | H34 | 120.0° | 120.0° |
| C7 | C9 | H33 | H35 | 120.0° | 120.0° |
| C7 | C9 | H34 | H35 | 120.0° | 120.0° |
| C9 | C7 | C8 | H36 | 180.0° | 180.0° |
| C9 | C7 | C8 | H37 | 60.0° | 60.0° |
| C9 | C7 | C8 | H38 | 60.0° | 60.0° |
| C1 | C2 | C3 | H44 | 120.1° | 120.0° |
| C1 | C2 | C3 | H45 | 120.1° | 120.0° |
| C1 | C2 | C3 | C29 | 154.1° | 180.0° |
| C2 | C1 | C4 | H40 | 60.9° | 60.0° |
| C2 | C1 | C4 | H41 | 59.8° | 59.9° |
| C2 | C1 | H42 | H43 | 119.1° | 120.0° |
| C1 | C2 | H44 | H45 | 119.7° | 120.0° |
| C1 | C2 | C3 | H46 | 34.2° | 60.0° |
| C1 | C2 | C3 | H47 | 86.1° | 60.0° |
| C2 | C3 | C29 | H46 | 119.8° | 119.9° |
| C2 | C3 | C29 | H47 | 119.8° | 120.0° |
| C3 | C2 | C1 | H42 | 64.9° | 60.0° |
| C3 | C2 | C1 | H43 | 54.5° | 60.0° |
| C3 | C2 | H44 | H45 | 119.8° | 120.1° |
| C2 | C3 | H46 | H47 | 120.5° | 120.0° |
| C2 | C3 | C29 | H48 | 180.0° | 60.0° |
| C2 | C3 | C29 | H49 | 60.0° | 60.0° |
| C2 | C3 | C29 | H50 | 60.0° | 180.0° |
| O1 | C5 | N1 | C6 | 2.7° | 0.0° |
| O1 | C5 | N1 | H39 | 177.3° | 179.9° |
| O1 | C5 | C4 | H40 | 163.0° | 120.0° |
| O1 | C5 | C4 | H41 | 42.3° | 120.0° |
| C5 | N1 | C6 | H39 | 180.0° | 179.9° |
| C5 | N1 | C6 | C7 | 157.8° | 85.0° |
| C5 | N1 | C6 | C10 | 88.7° | 155.0° |
| C5 | N1 | C6 | H31 | 38.0° | 35.0° |
| N1 | C5 | C4 | H40 | 17.5° | 60.0° |
| N1 | C5 | C4 | H41 | 138.2° | 60.0° |
| C29 | C3 | C2 | H44 | 85.9° | 60.0° |
| C29 | C3 | C2 | H45 | 34.0° | 60.0° |
| C29 | C3 | H46 | H47 | 120.5° | 120.1° |
| C3 | C29 | H48 | H49 | 120.0° | 120.0° |
| C3 | C29 | H48 | H50 | 120.0° | 120.0° |
| C3 | C29 | H49 | H50 | 120.0° | 120.0° |
| N1 | C6 | C7 | C10 | 111.9° | 120.0° |
| N1 | C6 | C7 | H31 | 120.8° | 120.0° |
| N1 | C6 | C7 | C8 | 179.4° | 60.0° |
| N1 | C6 | C10 | H31 | 127.3° | 120.0° |
| N1 | C6 | C10 | O2 | 39.4° | 0.0° |
| N1 | C6 | C10 | N2 | 140.2° | 179.9° |
| N1 | C6 | C7 | H32 | 57.9° | 180.0° |
| C6 | C7 | C8 | H32 | 122.7° | 120.0° |
| C7 | C6 | C10 | H31 | 127.1° | 120.0° |
| C7 | C6 | C10 | O2 | 66.2° | 120.0° |
| C7 | C6 | C10 | N2 | 114.3° | 60.0° |
| C6 | C7 | C9 | H33 | 180.0° | 60.0° |
| C6 | C7 | C9 | H34 | 60.0° | 180.0° |
| C6 | C7 | C9 | H35 | 60.0° | 60.0° |
| C6 | C7 | C8 | H36 | 61.5° | 60.0° |
| C6 | C7 | C8 | H37 | 58.5° | 180.0° |
| C6 | C7 | C8 | H38 | 178.4° | 60.0° |
| C7 | C6 | N1 | H39 | 22.2° | 94.9° |
| C8 | C7 | C6 | C10 | 68.8° | 60.0° |
| C8 | C7 | C6 | H31 | 58.6° | 180.0° |
| C8 | C7 | C9 | H33 | 57.4° | 60.0° |
| C8 | C7 | C9 | H34 | 62.7° | 60.0° |
| C8 | C7 | C9 | H35 | 177.4° | 180.0° |
| C7 | C8 | H36 | H37 | 120.0° | 120.0° |
| C7 | C8 | H36 | H38 | 120.0° | 120.0° |
| C7 | C8 | H37 | H38 | 120.0° | 120.0° |
| C6 | C10 | O2 | N2 | 179.6° | 179.9° |
| C6 | C10 | N2 | C11 | 170.9° | 180.0° |
| C6 | C10 | N2 | H30 | 9.1° | 0.0° |
| C10 | C6 | C7 | H32 | 53.9° | 60.0° |
| C10 | C6 | N1 | H39 | 91.3° | 25.1° |
| O8 | S1 | C13 | C14 | 124.7° | 116.3° |
| O8 | S1 | C13 | C12 | 116.5° | 63.7° |
| O8 | S1 | C14 | H2 | 0.0° | 63.6° |
| O8 | S1 | C14 | H3 | 120.0° | 176.4° |
| O8 | S1 | C14 | H4 | 120.0° | 56.4° |
| O8 | S1 | C13 | H5 | 3.2° | 56.4° |
| O8 | S1 | C13 | H6 | 123.8° | 176.4° |
| O2 | C10 | N2 | C11 | 9.5° | 0.1° |
| O2 | C10 | N2 | H30 | 170.5° | 179.9° |
| O2 | C10 | C6 | H31 | 166.7° | 119.9° |
| C10 | N2 | C11 | H30 | 180.0° | 180.0° |
| C10 | N2 | C11 | C12 | 131.4° | 85.0° |
| C10 | N2 | C11 | C15 | 105.9° | 154.9° |
| C10 | N2 | C11 | H9 | 13.1° | 35.0° |
| N2 | C10 | C6 | H31 | 12.8° | 60.0° |
| N2 | C11 | C12 | C13 | 35.1° | 65.0° |
| N2 | C11 | C12 | C15 | 124.5° | 120.0° |
| N2 | C11 | C12 | H9 | 118.9° | 119.9° |
| N2 | C11 | C15 | H9 | 119.5° | 119.9° |
| N2 | C11 | C15 | O3 | 19.3° | 0.1° |
| N2 | C11 | C15 | N3 | 161.8° | 180.0° |
| N2 | C11 | C12 | H7 | 156.7° | 175.0° |
| N2 | C11 | C12 | H8 | 86.5° | 55.0° |
| S1 | C13 | C12 | H5 | 119.7° | 120.1° |
| S1 | C13 | C12 | H6 | 119.7° | 120.0° |
| S1 | C13 | C12 | C11 | 124.6° | 180.0° |
| C13 | S1 | C14 | H2 | 124.3° | 180.0° |
| C13 | S1 | C14 | H3 | 115.7° | 60.1° |
| C13 | S1 | C14 | H4 | 4.3° | 60.0° |
| S1 | C13 | H5 | H6 | 120.9° | 120.0° |
| S1 | C13 | C12 | H7 | 113.8° | 59.9° |
| S1 | C13 | C12 | H8 | 3.0° | 60.0° |
| C14 | S1 | C13 | C12 | 118.8° | 180.0° |
| S1 | C14 | H2 | H3 | 120.0° | 120.0° |
| S1 | C14 | H2 | H4 | 120.0° | 120.0° |
| S1 | C14 | H3 | H4 | 120.0° | 120.1° |
| C14 | S1 | C13 | H5 | 121.6° | 60.0° |
| C14 | S1 | C13 | H6 | 1.0° | 60.0° |
| C13 | C12 | C11 | H7 | 121.6° | 120.0° |
| C13 | C12 | C11 | H8 | 121.6° | 120.0° |
| C13 | C12 | C11 | C15 | 159.6° | 175.0° |
| C12 | C13 | H5 | H6 | 120.9° | 120.0° |
| C13 | C12 | H7 | H8 | 114.9° | 120.0° |
| C13 | C12 | C11 | H9 | 83.8° | 55.0° |
| C12 | C11 | C15 | H9 | 116.3° | 120.0° |
| C12 | C11 | C15 | O3 | 104.8° | 120.0° |
| C12 | C11 | C15 | N3 | 74.0° | 60.0° |
| C11 | C12 | C13 | H5 | 4.9° | 60.0° |
| C11 | C12 | C13 | H6 | 115.7° | 60.0° |
| C11 | C12 | H7 | H8 | 114.9° | 120.0° |
| C12 | C11 | N2 | H30 | 48.6° | 95.0° |
| C11 | C15 | O3 | N3 | 178.8° | 179.9° |
| C11 | C15 | N3 | C16 | 177.8° | 175.0° |
| C15 | C11 | C12 | H7 | 78.8° | 55.0° |
| C15 | C11 | C12 | H8 | 38.0° | 65.0° |
| C11 | C15 | N3 | H10 | 2.2° | 5.0° |
| C15 | C11 | N2 | H30 | 74.1° | 25.0° |
| O3 | C15 | N3 | C16 | 1.0° | 4.9° |
| O3 | C15 | C11 | H9 | 138.9° | 120.0° |
| O3 | C15 | N3 | H10 | 179.0° | 175.0° |
| C15 | N3 | C16 | H10 | 180.0° | 180.0° |
| C15 | N3 | C16 | C25 | 121.5° | 88.3° |
| C15 | N3 | C16 | C17 | 126.8° | 151.7° |
| N3 | C15 | C11 | H9 | 42.3° | 60.1° |
| C15 | N3 | C16 | H11 | 0.6° | 31.7° |
| C27 | C26 | C28 | C25 | 115.3° | 120.0° |
| C27 | C26 | C28 | H14 | 122.5° | 120.0° |
| C27 | C26 | C25 | H14 | 121.7° | 120.0° |
| C27 | C26 | C25 | C16 | 64.2° | 174.4° |
| C27 | C26 | C25 | H12 | 56.4° | 65.5° |
| C27 | C26 | C25 | H13 | 175.2° | 54.4° |
| C27 | C26 | C28 | H15 | 180.0° | 55.8° |
| C27 | C26 | C28 | H16 | 60.0° | 64.2° |
| C27 | C26 | C28 | H17 | 60.0° | 175.8° |
| C26 | C27 | H18 | H19 | 120.0° | 120.0° |
| C26 | C27 | H18 | H20 | 120.0° | 120.0° |
| C26 | C27 | H19 | H20 | 120.0° | 120.0° |
| N3 | C16 | C25 | C26 | 52.0° | 174.2° |
| N3 | C16 | C25 | C17 | 120.5° | 120.0° |
| N3 | C16 | C25 | H11 | 122.6° | 120.0° |
| N3 | C16 | C17 | H11 | 126.6° | 120.0° |
| N3 | C16 | C17 | C22 | 84.9° | 55.6° |
| N3 | C16 | C17 | O4 | 40.0° | 64.5° |
| N3 | C16 | C25 | H12 | 172.6° | 54.2° |
| N3 | C16 | C25 | H13 | 68.6° | 65.8° |
| N3 | C16 | C17 | H21 | 156.0° | 175.5° |
| O7 | C24 | C22 | C23 | 0.9° | 64.9° |
| O7 | C24 | C22 | H26 | 120.3° | 120.1° |
| O7 | C24 | C22 | H27 | 120.4° | 120.0° |
| O7 | C24 | C22 | C17 | 121.9° | 175.0° |
| O7 | C24 | C22 | H22 | 118.9° | 55.0° |
| O7 | C24 | H26 | H27 | 118.8° | 120.0° |
| C28 | C26 | C25 | H14 | 122.2° | 120.0° |
| C28 | C26 | C25 | C16 | 179.7° | 65.5° |
| C28 | C26 | C25 | H12 | 59.7° | 54.5° |
| C28 | C26 | C25 | H13 | 59.0° | 174.5° |
| C26 | C28 | H15 | H16 | 120.0° | 120.0° |
| C26 | C28 | H15 | H17 | 120.0° | 120.0° |
| C26 | C28 | H16 | H17 | 120.0° | 120.0° |
| C28 | C26 | C27 | H18 | 180.0° | 60.0° |
| C28 | C26 | C27 | H19 | 60.0° | 180.0° |
| C28 | C26 | C27 | H20 | 60.0° | 60.0° |
| C26 | C25 | C16 | H12 | 120.6° | 120.0° |
| C26 | C25 | C16 | H13 | 120.6° | 120.0° |
| C26 | C25 | C16 | C17 | 172.5° | 65.8° |
| C26 | C25 | C16 | H11 | 70.6° | 54.2° |
| C26 | C25 | H12 | H13 | 118.1° | 120.0° |
| C25 | C26 | C28 | H15 | 64.7° | 64.2° |
| C25 | C26 | C28 | H16 | 55.3° | 175.7° |
| C25 | C26 | C28 | H17 | 175.3° | 55.8° |
| C25 | C26 | C27 | H18 | 64.0° | 60.0° |
| C25 | C26 | C27 | H19 | 176.0° | 60.0° |
| C25 | C26 | C27 | H20 | 56.0° | 180.0° |
| C25 | C16 | C17 | H11 | 117.0° | 120.0° |
| C25 | C16 | C17 | C22 | 158.7° | 175.6° |
| C25 | C16 | C17 | O4 | 76.4° | 55.5° |
| C25 | C16 | N3 | H10 | 58.4° | 91.6° |
| C16 | C25 | H12 | H13 | 118.1° | 120.0° |
| C16 | C25 | C26 | H14 | 57.4° | 54.4° |
| C25 | C16 | C17 | H21 | 39.6° | 64.5° |
| C16 | C17 | C22 | C23 | 34.4° | 174.2° |
| C16 | C17 | C22 | C24 | 85.1° | 65.7° |
| C16 | C17 | C22 | O4 | 122.3° | 120.1° |
| C16 | C17 | C22 | H21 | 119.1° | 120.0° |
| C16 | C17 | O4 | H21 | 115.0° | 120.0° |
| C17 | C16 | N3 | H10 | 53.2° | 28.4° |
| C17 | C16 | C25 | H12 | 66.9° | 174.2° |
| C17 | C16 | C25 | H13 | 51.9° | 54.2° |
| C16 | C17 | C22 | H22 | 155.6° | 54.3° |
| C16 | C17 | O4 | H29 | 180.0° | 60.1° |
| C23 | C22 | C24 | C17 | 121.0° | 120.1° |
| C23 | C22 | C24 | H22 | 119.8° | 120.0° |
| C23 | C22 | C17 | H22 | 121.2° | 120.0° |
| C23 | C22 | C17 | O4 | 156.7° | 54.2° |
| C23 | C22 | C17 | H21 | 84.8° | 65.8° |
| C22 | C23 | H23 | H24 | 120.0° | 119.9° |
| C22 | C23 | H23 | H25 | 120.0° | 120.1° |
| C22 | C23 | H24 | H25 | 120.0° | 120.1° |
| C23 | C22 | C24 | H26 | 119.4° | 175.0° |
| C23 | C22 | C24 | H27 | 121.3° | 55.1° |
| C24 | C22 | C17 | H22 | 119.3° | 120.0° |
| C24 | C22 | C17 | O4 | 37.2° | 174.2° |
| C24 | C22 | C17 | H21 | 155.7° | 54.2° |
| C24 | C22 | C23 | H23 | 180.0° | 65.0° |
| C24 | C22 | C23 | H24 | 60.0° | 175.0° |
| C24 | C22 | C23 | H25 | 60.0° | 55.0° |
| C22 | C24 | H26 | H27 | 118.9° | 120.0° |
| C22 | C24 | O7 | H28 | 180.0° | 180.0° |
| C22 | C17 | O4 | H21 | 117.6° | 119.9° |
| C22 | C17 | C16 | H11 | 41.8° | 64.4° |
| C17 | C22 | C23 | H23 | 61.2° | 55.0° |
| C17 | C22 | C23 | H24 | 178.8° | 64.9° |
| C17 | C22 | C23 | H25 | 58.8° | 175.1° |
| C17 | C22 | C24 | H26 | 1.6° | 54.9° |
| C17 | C22 | C24 | H27 | 117.7° | 65.0° |
| C22 | C17 | O4 | H29 | 52.6° | 60.0° |
| O4 | C17 | C16 | H11 | 166.6° | 175.5° |
| O4 | C17 | C22 | H22 | 82.1° | 65.8° |
| H2 | C14 | H3 | H4 | 120.0° | 120.0° |
| H5 | C13 | C12 | H7 | 126.5° | 180.0° |
| H5 | C13 | C12 | H8 | 116.7° | 60.0° |
| H6 | C13 | C12 | H7 | 5.9° | 60.0° |
| H6 | C13 | C12 | H8 | 122.7° | 180.0° |
| H7 | C12 | C11 | H9 | 37.8° | 65.1° |
| H8 | C12 | C11 | H9 | 154.6° | 175.0° |
| H9 | C11 | N2 | H30 | 166.8° | 145.0° |
| H10 | N3 | C16 | H11 | 179.4° | 148.4° |
| H11 | C16 | C25 | H12 | 50.0° | 65.8° |
| H11 | C16 | C25 | H13 | 168.8° | 174.2° |
| H11 | C16 | C17 | H21 | 77.3° | 55.5° |
| H12 | C25 | C26 | H14 | 178.0° | 174.5° |
| H13 | C25 | C26 | H14 | 63.2° | 65.6° |
| H14 | C26 | C28 | H15 | 57.5° | 175.8° |
| H14 | C26 | C28 | H16 | 177.5° | 55.7° |
| H14 | C26 | C28 | H17 | 62.5° | 64.2° |
| H14 | C26 | C27 | H18 | 57.6° | 180.0° |
| H14 | C26 | C27 | H19 | 62.4° | 60.0° |
| H14 | C26 | C27 | H20 | 177.6° | 60.0° |
| H15 | C28 | H16 | H17 | 120.0° | 120.0° |
| H18 | C27 | H19 | H20 | 120.0° | 120.0° |
| H21 | C17 | C22 | H22 | 36.4° | 174.2° |
| H21 | C17 | O4 | H29 | 65.0° | 179.9° |
| H22 | C22 | C23 | H23 | 60.0° | 175.0° |
| H22 | C22 | C23 | H24 | 60.0° | 55.1° |
| H22 | C22 | C23 | H25 | 180.0° | 65.0° |
| H22 | C22 | C24 | H26 | 120.7° | 65.0° |
| H22 | C22 | C24 | H27 | 1.5° | 175.0° |
| H23 | C23 | H24 | H25 | 120.0° | 120.0° |
| H26 | C24 | O7 | H28 | 59.7° | 60.0° |
| H27 | C24 | O7 | H28 | 59.6° | 60.0° |
| H31 | C6 | C7 | H32 | 178.7° | 60.0° |
| H31 | C6 | N1 | H39 | 142.0° | 145.0° |
| H32 | C7 | C9 | H33 | 61.5° | 180.0° |
| H32 | C7 | C9 | H34 | 178.5° | 60.0° |
| H32 | C7 | C9 | H35 | 58.5° | 60.0° |
| H32 | C7 | C8 | H36 | 61.2° | 60.0° |
| H32 | C7 | C8 | H37 | 178.8° | 60.0° |
| H32 | C7 | C8 | H38 | 58.8° | NaN° |
| H33 | C9 | H34 | H35 | 120.0° | 120.1° |
| H36 | C8 | H37 | H38 | 120.0° | 120.0° |
| H40 | C4 | C1 | H42 | 178.8° | 179.9° |
| H40 | C4 | C1 | H43 | 59.4° | 60.1° |
| H41 | C4 | C1 | H42 | 60.5° | 60.0° |
| H41 | C4 | C1 | H43 | 179.9° | 180.0° |
| H42 | C1 | C2 | H44 | 175.0° | 180.0° |
| H42 | C1 | C2 | H45 | 55.1° | 60.0° |
| H43 | C1 | C2 | H44 | 65.6° | 60.0° |
| H43 | C1 | C2 | H45 | 174.6° | 180.0° |
| H44 | C2 | C3 | H46 | 154.3° | 180.0° |
| H44 | C2 | C3 | H47 | 34.0° | 60.0° |
| H45 | C2 | C3 | H46 | 85.8° | 60.0° |
| H45 | C2 | C3 | H47 | 153.8° | 180.0° |
| H46 | C3 | C29 | H48 | 60.2° | 180.0° |
| H46 | C3 | C29 | H49 | 179.9° | 59.9° |
| H46 | C3 | C29 | H50 | 59.8° | 60.0° |
| H47 | C3 | C29 | H48 | 60.2° | 60.0° |
| H47 | C3 | C29 | H49 | 59.8° | 180.0° |
| H47 | C3 | C29 | H50 | 179.8° | 60.0° |
| H48 | C29 | H49 | H50 | 120.0° | 120.1° |
