PRD_002263
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| C6 | O2 | sing | 1.43Å | 1.42Å | |
| C7 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C3 | sing | 1.47Å | 1.47Å | |
| N1 | C4 | sing | 1.47Å | 1.48Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| O2 | C5 | sing | 1.43Å | 1.43Å | |
| C9 | N3 | sing | 1.47Å | 1.46Å | |
| C9 | C8 | sing | 1.53Å | 1.54Å | |
| O1 | C1 | doub | 1.21Å | 1.23Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| C15 | C10 | sing | 1.53Å | 1.53Å | |
| N3 | C1 | sing | 1.35Å | 1.33Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C5 | C4 | sing | 1.53Å | 1.51Å | |
| C8 | C10 | sing | 1.53Å | 1.52Å | |
| C8 | N2 | sing | 1.47Å | 1.46Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| N2 | C25 | sing | 1.35Å | 1.34Å | |
| O4 | C29 | doub | 1.21Å | 1.23Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C25 | C24 | sing | 1.51Å | 1.53Å | |
| C25 | O3 | doub | 1.21Å | 1.23Å | |
| C24 | N4 | sing | 1.46Å | 1.45Å | |
| C24 | C23 | sing | 1.53Å | 1.54Å | |
| C29 | N4 | sing | 1.35Å | 1.34Å | |
| C29 | C30 | sing | 1.51Å | 1.51Å | |
| C31 | C30 | sing | 1.53Å | 1.50Å | |
| C23 | C22 | sing | 1.51Å | 1.48Å | |
| N5 | C22 | doub | 1.28Å | 1.29Å | Aromatic |
| N5 | C21 | sing | 1.35Å | 1.39Å | Aromatic |
| C22 | S1 | sing | 1.71Å | 1.74Å | Aromatic |
| C26 | C21 | doub | 1.41Å | 1.39Å | Aromatic |
| C26 | C27 | sing | 1.36Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.40Å | 1.40Å | Aromatic |
| S1 | C20 | sing | 1.76Å | 1.74Å | Aromatic |
| C27 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C20 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C16 | sing | 1.51Å | 1.52Å | |
| C17 | C16 | sing | 1.53Å | 1.52Å | |
| C16 | C28 | sing | 1.53Å | 1.53Å | |
| C16 | H29 | sing | 1.09Å | 1.10Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| C17 | H30 | sing | 1.09Å | 1.10Å | |
| C17 | H31 | sing | 1.09Å | 1.10Å | |
| C17 | H32 | sing | 1.09Å | 1.10Å | |
| N3 | H14 | sing | 0.97Å | 1.00Å | |
| C19 | H33 | sing | 1.08Å | 1.08Å | |
| N4 | H34 | sing | 0.97Å | 1.00Å | |
| C23 | H35 | sing | 1.09Å | 1.10Å | |
| C23 | H36 | sing | 1.09Å | 1.10Å | |
| C24 | H37 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C30 | H43 | sing | 1.09Å | 1.10Å | |
| C30 | H44 | sing | 1.09Å | 1.10Å | |
| C31 | H47 | sing | 1.09Å | 1.10Å | |
| C31 | H45 | sing | 1.09Å | 1.10Å | |
| C31 | H46 | sing | 1.09Å | 1.10Å | |
| C26 | H38 | sing | 1.08Å | 1.08Å | |
| C27 | H39 | sing | 1.08Å | 1.08Å | |
| C28 | H40 | sing | 1.09Å | 1.10Å | |
| C28 | H41 | sing | 1.09Å | 1.10Å | |
| C28 | H42 | sing | 1.09Å | 1.10Å | |
| C10 | 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 | |
| C12 | H22 | sing | 1.09Å | 1.10Å | |
| C13 | H23 | sing | 1.09Å | 1.10Å | |
| C13 | H24 | sing | 1.09Å | 1.10Å | |
| C14 | H25 | sing | 1.09Å | 1.10Å | |
| C14 | H26 | sing | 1.09Å | 1.10Å | |
| C15 | H27 | sing | 1.09Å | 1.10Å | |
| C15 | H28 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C6 | O2 | 111.5° | 109.3° |
| C6 | C7 | N1 | 110.6° | 109.3° |
| C7 | C6 | H9 | 109.0° | 109.5° |
| C7 | C6 | H10 | 109.0° | 109.5° |
| C6 | C7 | H11 | 109.2° | 109.5° |
| C6 | C7 | H12 | 109.2° | 109.5° |
| C6 | O2 | C5 | 110.2° | 113.8° |
| O2 | C6 | H9 | 109.0° | 109.5° |
| O2 | C6 | H10 | 109.0° | 109.5° |
| C7 | N1 | C3 | 108.5° | 111.0° |
| C7 | N1 | C4 | 109.6° | 110.8° |
| N1 | C7 | H11 | 109.2° | 109.5° |
| N1 | C7 | H12 | 109.2° | 109.5° |
| C3 | N1 | C4 | 111.5° | 111.0° |
| N1 | C3 | C2 | 118.3° | 109.5° |
| N1 | C3 | H3 | 107.2° | 109.5° |
| N1 | C3 | H4 | 107.2° | 109.5° |
| N1 | C4 | C5 | 110.6° | 109.2° |
| N1 | C4 | H5 | 109.2° | 109.5° |
| N1 | C4 | H6 | 109.2° | 109.5° |
| C3 | C2 | C1 | 111.4° | 109.5° |
| C3 | C2 | H1 | 109.0° | 109.5° |
| C3 | C2 | H2 | 109.0° | 109.4° |
| C2 | C3 | H3 | 107.2° | 109.4° |
| C2 | C3 | H4 | 107.2° | 109.5° |
| O2 | C5 | C4 | 111.6° | 109.3° |
| O2 | C5 | H7 | 108.9° | 109.5° |
| O2 | C5 | H8 | 109.0° | 109.5° |
| N3 | C9 | C8 | 108.5° | 109.5° |
| C9 | N3 | C1 | 124.0° | 120.0° |
| C9 | N3 | H14 | 118.0° | 119.9° |
| N3 | C9 | H16 | 109.7° | 109.5° |
| N3 | C9 | H17 | 109.7° | 109.5° |
| C9 | C8 | C10 | 118.1° | 109.5° |
| C9 | C8 | N2 | 108.8° | 109.4° |
| C9 | C8 | H15 | 107.9° | 109.5° |
| C8 | C9 | H16 | 109.7° | 109.4° |
| C8 | C9 | H17 | 109.7° | 109.5° |
| O1 | C1 | N3 | 122.4° | 120.0° |
| O1 | C1 | C2 | 121.6° | 120.0° |
| C14 | C15 | C10 | 111.6° | 109.5° |
| C15 | C14 | C13 | 111.5° | 109.5° |
| C15 | C14 | H25 | 108.9° | 109.5° |
| C15 | C14 | H26 | 108.9° | 109.5° |
| C14 | C15 | H27 | 108.9° | 109.5° |
| C14 | C15 | H28 | 109.0° | 109.5° |
| C15 | C10 | C8 | 125.6° | 109.5° |
| C15 | C10 | C11 | 111.1° | 109.4° |
| C15 | C10 | H18 | 99.3° | 109.4° |
| C10 | C15 | H27 | 108.9° | 109.5° |
| C10 | C15 | H28 | 108.9° | 109.4° |
| N3 | C1 | C2 | 116.0° | 120.0° |
| C1 | N3 | H14 | 118.0° | 120.1° |
| C1 | C2 | H1 | 109.0° | 109.5° |
| C1 | C2 | H2 | 109.0° | 109.5° |
| C14 | C13 | C12 | 111.3° | 109.4° |
| C14 | C13 | H23 | 109.0° | 109.5° |
| C14 | C13 | H24 | 109.0° | 109.5° |
| C13 | C14 | H25 | 108.9° | 109.4° |
| C13 | C14 | H26 | 109.0° | 109.5° |
| C5 | C4 | H5 | 109.2° | 109.5° |
| C5 | C4 | H6 | 109.2° | 109.6° |
| C4 | C5 | H7 | 108.9° | 109.5° |
| C4 | C5 | H8 | 108.9° | 109.5° |
| C10 | C8 | N2 | 104.6° | 109.5° |
| C8 | C10 | C11 | 115.5° | 109.5° |
| C10 | C8 | H15 | 108.1° | 109.5° |
| C8 | C10 | H18 | 99.3° | 109.5° |
| C8 | N2 | C25 | 122.1° | 120.0° |
| C8 | N2 | H13 | 119.0° | 120.0° |
| N2 | C8 | H15 | 109.0° | 109.5° |
| C10 | C11 | C12 | 112.3° | 109.5° |
| C11 | C10 | H18 | 99.2° | 109.5° |
| C10 | C11 | H19 | 108.8° | 109.5° |
| C10 | C11 | H20 | 108.8° | 109.5° |
| C13 | C12 | C11 | 111.7° | 109.5° |
| C13 | C12 | H21 | 108.9° | 109.5° |
| C13 | C12 | H22 | 108.9° | 109.5° |
| C12 | C13 | H23 | 109.0° | 109.5° |
| C12 | C13 | H24 | 109.0° | 109.4° |
| N2 | C25 | C24 | 116.3° | 120.0° |
| N2 | C25 | O3 | 122.9° | 120.0° |
| C25 | N2 | H13 | 119.0° | 120.0° |
| O4 | C29 | N4 | 122.7° | 120.0° |
| O4 | C29 | C30 | 121.9° | 120.0° |
| C12 | C11 | H19 | 108.7° | 109.5° |
| C12 | C11 | H20 | 108.8° | 109.5° |
| C11 | C12 | H21 | 108.9° | 109.5° |
| C11 | C12 | H22 | 108.9° | 109.5° |
| C24 | C25 | O3 | 120.7° | 120.0° |
| C25 | C24 | N4 | 109.8° | 109.5° |
| C25 | C24 | C23 | 110.2° | 109.5° |
| C25 | C24 | H37 | 108.5° | 109.4° |
| N4 | C24 | C23 | 110.3° | 109.5° |
| C24 | N4 | C29 | 124.9° | 120.0° |
| C24 | N4 | H34 | 117.6° | 120.0° |
| N4 | C24 | H37 | 109.5° | 109.5° |
| C24 | C23 | C22 | 117.2° | 109.5° |
| C24 | C23 | H35 | 107.5° | 109.5° |
| C24 | C23 | H36 | 107.5° | 109.5° |
| C23 | C24 | H37 | 108.4° | 109.4° |
| N4 | C29 | C30 | 115.4° | 120.0° |
| C29 | N4 | H34 | 117.5° | 120.0° |
| C29 | C30 | C31 | 113.1° | 109.5° |
| C29 | C30 | H43 | 108.6° | 109.5° |
| C29 | C30 | H44 | 108.6° | 109.4° |
| C31 | C30 | H43 | 108.6° | 109.5° |
| C31 | C30 | H44 | 108.6° | 109.5° |
| C30 | C31 | H47 | 109.5° | 109.5° |
| C30 | C31 | H45 | 109.5° | 109.5° |
| C30 | C31 | H46 | 109.5° | 109.5° |
| C23 | C22 | N5 | 126.3° | 124.3° |
| C23 | C22 | S1 | 117.5° | 124.2° |
| C22 | C23 | H35 | 107.5° | 109.5° |
| C22 | C23 | H36 | 107.5° | 109.5° |
| C22 | N5 | C21 | 110.6° | 117.9° |
| N5 | C22 | S1 | 116.2° | 111.5° |
| N5 | C21 | C26 | 126.1° | 129.7° |
| N5 | C21 | C20 | 114.8° | 111.7° |
| C22 | S1 | C20 | 88.9° | 90.8° |
| C21 | C26 | C27 | 119.4° | 120.5° |
| C26 | C21 | C20 | 119.1° | 118.5° |
| C21 | C26 | H38 | 120.3° | 119.8° |
| C26 | C27 | C18 | 121.6° | 120.7° |
| C27 | C26 | H38 | 120.3° | 119.8° |
| C26 | C27 | H39 | 119.2° | 119.6° |
| C21 | C20 | S1 | 109.5° | 108.0° |
| C21 | C20 | C19 | 121.8° | 120.2° |
| S1 | C20 | C19 | 128.7° | 131.8° |
| C27 | C18 | C19 | 119.4° | 120.1° |
| C27 | C18 | C16 | 119.8° | 120.0° |
| C18 | C27 | H39 | 119.2° | 119.6° |
| C20 | C19 | C18 | 118.8° | 120.0° |
| C20 | C19 | H33 | 120.6° | 120.0° |
| C19 | C18 | C16 | 120.7° | 119.9° |
| C18 | C19 | H33 | 120.6° | 120.0° |
| C18 | C16 | C17 | 113.3° | 109.5° |
| C18 | C16 | C28 | 113.8° | 109.4° |
| C18 | C16 | H29 | 106.0° | 109.5° |
| C17 | C16 | C28 | 111.1° | 109.5° |
| C17 | C16 | H29 | 106.0° | 109.5° |
| C16 | C17 | H30 | 109.5° | 109.4° |
| C16 | C17 | H31 | 109.5° | 109.4° |
| C16 | C17 | H32 | 109.5° | 109.5° |
| C28 | C16 | H29 | 105.9° | 109.5° |
| C16 | C28 | H40 | 109.5° | 109.5° |
| C16 | C28 | H41 | 109.5° | 109.5° |
| C16 | C28 | H42 | 109.5° | 109.5° |
| H30 | C17 | H31 | 109.5° | 109.4° |
| H30 | C17 | H32 | 109.4° | 109.5° |
| H31 | C17 | H32 | 109.5° | 109.5° |
| H35 | C23 | H36 | 109.5° | 109.5° |
| H16 | C9 | H17 | 109.5° | 109.5° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H3 | C3 | H4 | 109.5° | 109.5° |
| H5 | C4 | H6 | 109.5° | 109.5° |
| H7 | C5 | H8 | 109.5° | 109.5° |
| H9 | C6 | H10 | 109.5° | 109.6° |
| H11 | C7 | H12 | 109.5° | 109.5° |
| H43 | C30 | H44 | 109.5° | 109.5° |
| H47 | C31 | H45 | 109.4° | 109.5° |
| H47 | C31 | H46 | 109.5° | 109.4° |
| H45 | C31 | H46 | 109.5° | 109.5° |
| H40 | C28 | H41 | 109.5° | 109.5° |
| H40 | C28 | H42 | 109.4° | 109.5° |
| H41 | C28 | H42 | 109.5° | 109.4° |
| H19 | C11 | H20 | 109.4° | 109.5° |
| H21 | C12 | H22 | 109.4° | 109.5° |
| H23 | C13 | H24 | 109.5° | 109.4° |
| H25 | C14 | H26 | 109.5° | 109.4° |
| H27 | C15 | H28 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C6 | O2 | H9 | 120.3° | 119.9° |
| C7 | C6 | O2 | H10 | 120.3° | 120.0° |
| C6 | C7 | N1 | H11 | 120.2° | 120.0° |
| C6 | C7 | N1 | H12 | 120.2° | 120.0° |
| C6 | C7 | N1 | C3 | 177.2° | 177.7° |
| C6 | C7 | N1 | C4 | 55.1° | 58.6° |
| C7 | C6 | O2 | C5 | 58.8° | 58.6° |
| C7 | C6 | H9 | H10 | 119.1° | 120.1° |
| C6 | C7 | H11 | H12 | 119.5° | 120.1° |
| O2 | C6 | C7 | N1 | 57.9° | 56.8° |
| C6 | O2 | C5 | C4 | 58.3° | 58.6° |
| C6 | O2 | C5 | H7 | 62.0° | 178.6° |
| C6 | O2 | C5 | H8 | 178.6° | 61.3° |
| O2 | C6 | H9 | H10 | 119.1° | 120.1° |
| O2 | C6 | C7 | H11 | 62.3° | 176.8° |
| O2 | C6 | C7 | H12 | 178.0° | 63.1° |
| C7 | N1 | C3 | C4 | 120.9° | 123.6° |
| C7 | N1 | C3 | C2 | 174.5° | 66.4° |
| C7 | N1 | C4 | C5 | 54.7° | 58.6° |
| C7 | N1 | C3 | H3 | 53.2° | 173.6° |
| C7 | N1 | C3 | H4 | 64.2° | 53.6° |
| C7 | N1 | C4 | H5 | 65.5° | 61.3° |
| C7 | N1 | C4 | H6 | 174.9° | 178.6° |
| N1 | C7 | C6 | H9 | 62.4° | 63.1° |
| N1 | C7 | C6 | H10 | 178.2° | 176.8° |
| N1 | C7 | H11 | H12 | 119.5° | 120.1° |
| N1 | C3 | C2 | H3 | 121.3° | 120.0° |
| N1 | C3 | C2 | H4 | 121.3° | 120.0° |
| N1 | C3 | C2 | C1 | 165.2° | 180.0° |
| C3 | N1 | C4 | C5 | 174.9° | 177.6° |
| N1 | C3 | C2 | H1 | 44.9° | 60.0° |
| N1 | C3 | C2 | H2 | 74.5° | 60.0° |
| N1 | C3 | H3 | H4 | 116.0° | 120.1° |
| C3 | N1 | C4 | H5 | 54.7° | 62.5° |
| C3 | N1 | C4 | H6 | 64.9° | 57.6° |
| C3 | N1 | C7 | H11 | 57.0° | 57.7° |
| C3 | N1 | C7 | H12 | 62.6° | 62.4° |
| C4 | N1 | C3 | C2 | 53.7° | 170.0° |
| N1 | C4 | C5 | O2 | 56.9° | 56.8° |
| N1 | C4 | C5 | H5 | 120.2° | 119.9° |
| N1 | C4 | C5 | H6 | 120.2° | 119.9° |
| C4 | N1 | C3 | H3 | 67.6° | 50.0° |
| C4 | N1 | C3 | H4 | 174.9° | 70.0° |
| N1 | C4 | H5 | H6 | 119.5° | 120.1° |
| N1 | C4 | C5 | H7 | 63.4° | 176.8° |
| N1 | C4 | C5 | H8 | 177.2° | 63.1° |
| C4 | N1 | C7 | H11 | 65.0° | 178.6° |
| C4 | N1 | C7 | H12 | 175.3° | 61.4° |
| C3 | C2 | C1 | O1 | 123.8° | 0.0° |
| C3 | C2 | C1 | N3 | 56.6° | 180.0° |
| C3 | C2 | C1 | H1 | 120.3° | 120.0° |
| C3 | C2 | C1 | H2 | 120.3° | 120.0° |
| C3 | C2 | H1 | H2 | 119.1° | 120.0° |
| C2 | C3 | H3 | H4 | 116.0° | 120.0° |
| O2 | C5 | C4 | H7 | 120.3° | 120.0° |
| O2 | C5 | C4 | H8 | 120.3° | 119.9° |
| O2 | C5 | C4 | H5 | 63.3° | 63.1° |
| O2 | C5 | C4 | H6 | 177.0° | 176.8° |
| O2 | C5 | H7 | H8 | 119.1° | 120.1° |
| C5 | O2 | C6 | H9 | 61.5° | 61.3° |
| C5 | O2 | C6 | H10 | 179.1° | 178.6° |
| N3 | C9 | C8 | H16 | 119.9° | 120.0° |
| N3 | C9 | C8 | H17 | 119.9° | 120.0° |
| C9 | N3 | C1 | O1 | 1.9° | 0.0° |
| C9 | N3 | C1 | H14 | 180.0° | 180.0° |
| C9 | N3 | C1 | C2 | 177.7° | 180.0° |
| N3 | C9 | C8 | C10 | 179.2° | 175.0° |
| N3 | C9 | C8 | N2 | 60.3° | 55.0° |
| N3 | C9 | C8 | H15 | 57.9° | 65.0° |
| N3 | C9 | H16 | H17 | 120.5° | 120.0° |
| C9 | C8 | C10 | C15 | 10.7° | 60.0° |
| C8 | C9 | N3 | C1 | 108.8° | 180.0° |
| C9 | C8 | C10 | N2 | 121.2° | 120.0° |
| C9 | C8 | C10 | H15 | 122.8° | 120.0° |
| C9 | C8 | N2 | H15 | 117.5° | 120.0° |
| C9 | C8 | C10 | C11 | 135.7° | 180.0° |
| C9 | C8 | N2 | C25 | 129.5° | 155.0° |
| C9 | C8 | N2 | H13 | 50.5° | 25.0° |
| C8 | C9 | N3 | H14 | 71.2° | 0.0° |
| C8 | C9 | H16 | H17 | 120.4° | 120.0° |
| C9 | C8 | C10 | H18 | 119.3° | 60.0° |
| O1 | C1 | N3 | C2 | 179.6° | 180.0° |
| O1 | C1 | N3 | H14 | 178.1° | 180.0° |
| O1 | C1 | C2 | H1 | 3.5° | 120.0° |
| O1 | C1 | C2 | H2 | 115.9° | 120.0° |
| C14 | C15 | C10 | H27 | 120.3° | 120.1° |
| C14 | C15 | C10 | H28 | 120.3° | 120.0° |
| C15 | C14 | C13 | H25 | 120.3° | 120.0° |
| C15 | C14 | C13 | H26 | 120.3° | 120.1° |
| C14 | C15 | C10 | C8 | 157.9° | 180.0° |
| C14 | C15 | C10 | C11 | 54.5° | 60.0° |
| C15 | C14 | C13 | C12 | 55.1° | 60.0° |
| C14 | C15 | C10 | H18 | 49.2° | 60.0° |
| C15 | C14 | C13 | H23 | 175.4° | 60.0° |
| C15 | C14 | C13 | H24 | 65.2° | 180.0° |
| C15 | C14 | H25 | H26 | 119.1° | 120.0° |
| C14 | C15 | H27 | H28 | 119.0° | 120.0° |
| C10 | C15 | C14 | C13 | 55.7° | 60.0° |
| C15 | C10 | C8 | C11 | 146.4° | 120.0° |
| C15 | C10 | C8 | H18 | 108.6° | 120.0° |
| C15 | C10 | C8 | N2 | 110.4° | 180.0° |
| C15 | C10 | C11 | H18 | 103.8° | 119.9° |
| C15 | C10 | C11 | C12 | 53.6° | 60.0° |
| C15 | C10 | C8 | H15 | 133.5° | 60.0° |
| C15 | C10 | C11 | H19 | 66.8° | 60.0° |
| C15 | C10 | C11 | H20 | 174.0° | 180.0° |
| C10 | C15 | C14 | H25 | 64.6° | 180.0° |
| C10 | C15 | C14 | H26 | 176.0° | 60.0° |
| C10 | C15 | H27 | H28 | 119.0° | 119.9° |
| C1 | N3 | C9 | H16 | 131.3° | 60.0° |
| C1 | N3 | C9 | H17 | 11.0° | 60.0° |
| N3 | C1 | C2 | H1 | 176.9° | 60.0° |
| N3 | C1 | C2 | H2 | 63.7° | 60.0° |
| C2 | C1 | N3 | H14 | 2.3° | 0.1° |
| C1 | C2 | H1 | H2 | 119.1° | 120.0° |
| C1 | C2 | C3 | H3 | 73.6° | 60.0° |
| C1 | C2 | C3 | H4 | 43.9° | 60.0° |
| C14 | C13 | C12 | H23 | 120.3° | 120.0° |
| C14 | C13 | C12 | H24 | 120.2° | 120.0° |
| C14 | C13 | C12 | C11 | 53.9° | 60.0° |
| C14 | C13 | C12 | H21 | 66.5° | 180.0° |
| C14 | C13 | C12 | H22 | 174.2° | 60.0° |
| C14 | C13 | H23 | H24 | 119.1° | 120.1° |
| C13 | C14 | H25 | H26 | 119.1° | 120.0° |
| C13 | C14 | C15 | H27 | 64.6° | 179.9° |
| C13 | C14 | C15 | H28 | 176.0° | 60.0° |
| C5 | C4 | H5 | H6 | 119.5° | 120.2° |
| C4 | C5 | H7 | H8 | 119.0° | 120.1° |
| C10 | C8 | N2 | H15 | 115.5° | 120.1° |
| C8 | C10 | C11 | H18 | 105.0° | 120.1° |
| C10 | C8 | N2 | C25 | 103.4° | 85.1° |
| C8 | C10 | C11 | C12 | 155.2° | 180.0° |
| C10 | C8 | N2 | H13 | 76.6° | 95.0° |
| C10 | C8 | C9 | H16 | 59.4° | 55.0° |
| C10 | C8 | C9 | H17 | 60.9° | 65.0° |
| C8 | C10 | C11 | H19 | 84.3° | 60.0° |
| C8 | C10 | C11 | H20 | 34.8° | 60.0° |
| C8 | C10 | C15 | H27 | 81.8° | 60.0° |
| C8 | C10 | C15 | H28 | 37.5° | 59.9° |
| N2 | C8 | C10 | C11 | 103.2° | 60.0° |
| C8 | N2 | C25 | H13 | 180.0° | 180.0° |
| C8 | N2 | C25 | C24 | 159.2° | 180.0° |
| C8 | N2 | C25 | O3 | 18.8° | 0.1° |
| N2 | C8 | C9 | H16 | 59.6° | 65.0° |
| N2 | C8 | C9 | H17 | 179.9° | 175.0° |
| N2 | C8 | C10 | H18 | 1.8° | 60.0° |
| C10 | C11 | C12 | C13 | 53.5° | 60.0° |
| C10 | C11 | C12 | H19 | 120.5° | 120.0° |
| C10 | C11 | C12 | H20 | 120.5° | 120.0° |
| C11 | C10 | C8 | H15 | 12.9° | 60.0° |
| C10 | C11 | H19 | H20 | 118.7° | 120.0° |
| C10 | C11 | C12 | H21 | 66.9° | 180.0° |
| C10 | C11 | C12 | H22 | 173.8° | 60.0° |
| C11 | C10 | C15 | H27 | 65.8° | 180.0° |
| C11 | C10 | C15 | H28 | 174.9° | 60.1° |
| C13 | C12 | C11 | H21 | 120.4° | 120.0° |
| C13 | C12 | C11 | H22 | 120.4° | 120.0° |
| C13 | C12 | C11 | H19 | 67.0° | 60.0° |
| C13 | C12 | C11 | H20 | 173.9° | 180.0° |
| C13 | C12 | H21 | H22 | 119.0° | 120.0° |
| C12 | C13 | H23 | H24 | 119.2° | 120.0° |
| C12 | C13 | C14 | H25 | 65.2° | 180.0° |
| C12 | C13 | C14 | H26 | 175.4° | 60.0° |
| N2 | C25 | C24 | O3 | 178.0° | 179.9° |
| N2 | C25 | C24 | N4 | 85.5° | 160.0° |
| N2 | C25 | C24 | C23 | 152.7° | 80.0° |
| N2 | C25 | C24 | H37 | 34.1° | 39.9° |
| C25 | N2 | C8 | H15 | 12.1° | 35.0° |
| O4 | C29 | N4 | C24 | 3.0° | 0.1° |
| O4 | C29 | N4 | C30 | 180.0° | 179.9° |
| O4 | C29 | C30 | C31 | 73.9° | 0.1° |
| O4 | C29 | N4 | H34 | 177.0° | 180.0° |
| O4 | C29 | C30 | H43 | 165.5° | 120.0° |
| O4 | C29 | C30 | H44 | 46.6° | 120.0° |
| C12 | C11 | C10 | H18 | 50.2° | 60.0° |
| C12 | C11 | H19 | H20 | 118.7° | 120.0° |
| C11 | C12 | H21 | H22 | 119.0° | 120.0° |
| C11 | C12 | C13 | H23 | 174.1° | 60.0° |
| C11 | C12 | C13 | H24 | 66.4° | 180.0° |
| C25 | C24 | N4 | C23 | 121.6° | 120.0° |
| C25 | C24 | N4 | H37 | 119.1° | 120.0° |
| C25 | C24 | C23 | H37 | 118.7° | 119.9° |
| C25 | C24 | N4 | C29 | 113.9° | 60.0° |
| C25 | C24 | C23 | C22 | 178.0° | 175.0° |
| C24 | C25 | N2 | H13 | 20.8° | 0.0° |
| C25 | C24 | N4 | H34 | 66.1° | 120.0° |
| C25 | C24 | C23 | H35 | 60.9° | 55.0° |
| C25 | C24 | C23 | H36 | 56.9° | 65.0° |
| O3 | C25 | C24 | N4 | 92.4° | 20.0° |
| O3 | C25 | C24 | C23 | 29.3° | 100.1° |
| O3 | C25 | N2 | H13 | 161.2° | 180.0° |
| O3 | C25 | C24 | H37 | 147.9° | 140.0° |
| N4 | C24 | C23 | H37 | 119.9° | 120.0° |
| C24 | N4 | C29 | H34 | 180.0° | 179.9° |
| C24 | N4 | C29 | C30 | 177.0° | 180.0° |
| N4 | C24 | C23 | C22 | 60.6° | 65.0° |
| N4 | C24 | C23 | H35 | 60.5° | 175.0° |
| N4 | C24 | C23 | H36 | 178.3° | 55.0° |
| C23 | C24 | N4 | C29 | 124.4° | 60.1° |
| C24 | C23 | C22 | H35 | 121.1° | 120.0° |
| C24 | C23 | C22 | H36 | 121.1° | 120.0° |
| C24 | C23 | C22 | N5 | 105.2° | 89.9° |
| C24 | C23 | C22 | S1 | 73.9° | 90.0° |
| C23 | C24 | N4 | H34 | 55.6° | 120.0° |
| C24 | C23 | H35 | H36 | 116.5° | 120.0° |
| N4 | C29 | C30 | C31 | 106.1° | 180.0° |
| C29 | N4 | C24 | H37 | 5.1° | 180.0° |
| N4 | C29 | C30 | H43 | 14.4° | 59.9° |
| N4 | C29 | C30 | H44 | 133.4° | 60.1° |
| C29 | C30 | C31 | H43 | 120.5° | 120.0° |
| C29 | C30 | C31 | H44 | 120.5° | 119.9° |
| C30 | C29 | N4 | H34 | 3.0° | 0.1° |
| C29 | C30 | H43 | H44 | 118.3° | 120.0° |
| C29 | C30 | C31 | H47 | 180.0° | 60.0° |
| C29 | C30 | C31 | H45 | 60.0° | 60.0° |
| C29 | C30 | C31 | H46 | 60.0° | 179.9° |
| C31 | C30 | H43 | H44 | 118.4° | 120.0° |
| C30 | C31 | H47 | H45 | 120.0° | 120.0° |
| C30 | C31 | H47 | H46 | 120.0° | 120.0° |
| C30 | C31 | H45 | H46 | 120.0° | 120.1° |
| C23 | C22 | N5 | S1 | 179.1° | 180.0° |
| C23 | C22 | N5 | C21 | 179.1° | 180.0° |
| C23 | C22 | S1 | C20 | 178.7° | 180.0° |
| C22 | C23 | H35 | H36 | 116.5° | 120.0° |
| C22 | C23 | C24 | H37 | 59.3° | 55.1° |
| C22 | N5 | C21 | C26 | 176.8° | 180.0° |
| C22 | N5 | C21 | C20 | 0.7° | 0.0° |
| N5 | C22 | S1 | C20 | 0.5° | 0.0° |
| N5 | C22 | C23 | H35 | 133.7° | 150.1° |
| N5 | C22 | C23 | H36 | 15.9° | 30.1° |
| C21 | N5 | C22 | S1 | 0.0° | 0.0° |
| N5 | C21 | C26 | C20 | 177.4° | 179.9° |
| N5 | C21 | C26 | C27 | 177.2° | 179.7° |
| N5 | C21 | C20 | S1 | 1.1° | 0.0° |
| N5 | C21 | C20 | C19 | 178.9° | 180.0° |
| N5 | C21 | C26 | H38 | 2.8° | 0.1° |
| C22 | S1 | C20 | C21 | 0.9° | 0.0° |
| C22 | S1 | C20 | C19 | 178.5° | 180.0° |
| S1 | C22 | C23 | H35 | 47.2° | 30.0° |
| S1 | C22 | C23 | H36 | 165.0° | 150.0° |
| C21 | C26 | C27 | H38 | 180.0° | 179.6° |
| C26 | C21 | C20 | S1 | 176.6° | 180.0° |
| C21 | C26 | C27 | C18 | 0.7° | 0.6° |
| C26 | C21 | C20 | C19 | 1.2° | 0.0° |
| C21 | C26 | C27 | H39 | 179.3° | 179.9° |
| C27 | C26 | C21 | C20 | 0.2° | 0.3° |
| C26 | C27 | C18 | H39 | 180.0° | 179.4° |
| C26 | C27 | C18 | C19 | 0.2° | 0.6° |
| C26 | C27 | C18 | C16 | 175.7° | 179.7° |
| C21 | C20 | S1 | C19 | 177.6° | 180.0° |
| C21 | C20 | C19 | C18 | 2.1° | 0.0° |
| C21 | C20 | C19 | H33 | 177.9° | 179.9° |
| C20 | C21 | C26 | H38 | 179.8° | 180.0° |
| S1 | C20 | C19 | C18 | 175.2° | 180.0° |
| S1 | C20 | C19 | H33 | 4.8° | 0.1° |
| C27 | C18 | C19 | C20 | 1.6° | 0.3° |
| C27 | C18 | C19 | C16 | 175.9° | 179.7° |
| C27 | C18 | C16 | C17 | 78.1° | 59.7° |
| C27 | C18 | C16 | C28 | 153.7° | 60.3° |
| C27 | C18 | C16 | H29 | 37.7° | 179.7° |
| C27 | C18 | C19 | H33 | 178.4° | 179.8° |
| C18 | C27 | C26 | H38 | 179.3° | 179.7° |
| C20 | C19 | C18 | H33 | 180.0° | 179.9° |
| C20 | C19 | C18 | C16 | 174.3° | 180.0° |
| C19 | C18 | C16 | C17 | 106.0° | 120.0° |
| C19 | C18 | C16 | C28 | 22.2° | 120.0° |
| C19 | C18 | C16 | H29 | 138.2° | 0.0° |
| C19 | C18 | C27 | H39 | 179.8° | 180.0° |
| C18 | C16 | C17 | C28 | 129.6° | 120.0° |
| C18 | C16 | C17 | H29 | 115.8° | 120.0° |
| C18 | C16 | C28 | H29 | 116.0° | 120.0° |
| C18 | C16 | C17 | H30 | 180.0° | 60.0° |
| C18 | C16 | C17 | H31 | 60.0° | 59.9° |
| C18 | C16 | C17 | H32 | 60.0° | 180.0° |
| C16 | C18 | C19 | H33 | 5.7° | 0.1° |
| C16 | C18 | C27 | H39 | 4.2° | 0.3° |
| C18 | C16 | C28 | H40 | 180.0° | 60.0° |
| C18 | C16 | C28 | H41 | 60.0° | 180.0° |
| C18 | C16 | C28 | H42 | 60.0° | 60.0° |
| C17 | C16 | C28 | H29 | 114.6° | 120.0° |
| C16 | C17 | H30 | H31 | 120.0° | 119.9° |
| C16 | C17 | H30 | H32 | 120.0° | 120.0° |
| C16 | C17 | H31 | H32 | 120.0° | 120.1° |
| C17 | C16 | C28 | H40 | 50.7° | 60.0° |
| C17 | C16 | C28 | H41 | 69.4° | 60.0° |
| C17 | C16 | C28 | H42 | 170.6° | 179.9° |
| C28 | C16 | C17 | H30 | 50.4° | 60.0° |
| C28 | C16 | C17 | H31 | 170.4° | 179.9° |
| C28 | C16 | C17 | H32 | 69.6° | 60.0° |
| C16 | C28 | H40 | H41 | 120.0° | 120.0° |
| C16 | C28 | H40 | H42 | 120.0° | 120.0° |
| C16 | C28 | H41 | H42 | 120.0° | 120.0° |
| H29 | C16 | C17 | H30 | 64.2° | 180.0° |
| H29 | C16 | C17 | H31 | 55.8° | 60.1° |
| H29 | C16 | C17 | H32 | 175.8° | 60.0° |
| H29 | C16 | C28 | H40 | 64.0° | 180.0° |
| H29 | C16 | C28 | H41 | 176.0° | 60.0° |
| H29 | C16 | C28 | H42 | 56.0° | 60.0° |
| H13 | N2 | C8 | H15 | 167.9° | 145.0° |
| H30 | C17 | H31 | H32 | 120.0° | 120.0° |
| H14 | N3 | C9 | H16 | 48.7° | 120.0° |
| H14 | N3 | C9 | H17 | 169.0° | 120.0° |
| H34 | N4 | C24 | H37 | 174.9° | 0.0° |
| H35 | C23 | C24 | H37 | 179.6° | 65.0° |
| H36 | C23 | C24 | H37 | 61.8° | 175.1° |
| H15 | C8 | C9 | H16 | 177.7° | 175.0° |
| H15 | C8 | C9 | H17 | 62.0° | 55.1° |
| H15 | C8 | C10 | H18 | 117.9° | 180.0° |
| H1 | C2 | C3 | H3 | 166.1° | 60.0° |
| H1 | C2 | C3 | H4 | 76.4° | 180.0° |
| H2 | C2 | C3 | H3 | 46.7° | 180.0° |
| H2 | C2 | C3 | H4 | 164.2° | 60.0° |
| H5 | C4 | C5 | H7 | 176.4° | 56.9° |
| H5 | C4 | C5 | H8 | 57.0° | 177.0° |
| H6 | C4 | C5 | H7 | 56.7° | 63.3° |
| H6 | C4 | C5 | H8 | 62.7° | 56.8° |
| H9 | C6 | C7 | H11 | 177.4° | 56.9° |
| H9 | C6 | C7 | H12 | 57.7° | 177.0° |
| H10 | C6 | C7 | H11 | 58.0° | 63.2° |
| H10 | C6 | C7 | H12 | 61.6° | 56.9° |
| H43 | C30 | C31 | H47 | 59.5° | 180.0° |
| H43 | C30 | C31 | H45 | 179.5° | 60.0° |
| H43 | C30 | C31 | H46 | 60.5° | 60.0° |
| H44 | C30 | C31 | H47 | 59.4° | 60.0° |
| H44 | C30 | C31 | H45 | 60.5° | 179.9° |
| H44 | C30 | C31 | H46 | 179.5° | 60.0° |
| H47 | C31 | H45 | H46 | 120.0° | 119.9° |
| H38 | C26 | C27 | H39 | 0.7° | 0.3° |
| H40 | C28 | H41 | H42 | 120.0° | 120.0° |
| H18 | C10 | C11 | H19 | 170.6° | 180.0° |
| H18 | C10 | C11 | H20 | 70.3° | 60.1° |
| H18 | C10 | C15 | H27 | 169.5° | 60.1° |
| H18 | C10 | C15 | H28 | 71.1° | 180.0° |
| H19 | C11 | C12 | H21 | 172.6° | 60.0° |
| H19 | C11 | C12 | H22 | 53.4° | 180.0° |
| H20 | C11 | C12 | H21 | 53.6° | 60.0° |
| H20 | C11 | C12 | H22 | 65.7° | 60.0° |
| H21 | C12 | C13 | H23 | 53.8° | 60.0° |
| H21 | C12 | C13 | H24 | 173.3° | 60.0° |
| H22 | C12 | C13 | H23 | 65.5° | 180.0° |
| H22 | C12 | C13 | H24 | 54.0° | 60.0° |
| H23 | C13 | C14 | H25 | 55.1° | 60.0° |
| H23 | C13 | C14 | H26 | 64.3° | 179.9° |
| H24 | C13 | C14 | H25 | 174.6° | 60.0° |
| H24 | C13 | C14 | H26 | 55.1° | 59.9° |
| H25 | C14 | C15 | H27 | 175.1° | 60.0° |
| H25 | C14 | C15 | H28 | 55.8° | 60.0° |
| H26 | C14 | C15 | H27 | 55.7° | 60.0° |
| H26 | C14 | C15 | H28 | 63.6° | 180.0° |
