PRD_002231
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.45Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C1 | C3 | sing | 1.53Å | 1.53Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | O1 | doub | 1.21Å | 1.20Å | |
| C3 | S1 | sing | 1.81Å | 1.79Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| N2 | C4 | sing | 1.47Å | 1.41Å | |
| N2 | H6 | sing | 1.01Å | 1.00Å | |
| N2 | H7 | sing | 1.01Å | 1.00Å | |
| C4 | C5 | sing | 1.51Å | 1.52Å | |
| C4 | C6 | sing | 1.53Å | 1.61Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | O2 | doub | 1.21Å | 1.18Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | N3 | sing | 1.48Å | 1.48Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| N3 | H13 | sing | 0.97Å | 1.00Å | |
| N4 | C8 | sing | 1.48Å | 1.53Å | |
| N4 | H14 | sing | 0.97Å | 1.00Å | |
| C8 | C9 | sing | 1.51Å | 1.57Å | |
| C8 | C10 | sing | 1.53Å | 1.53Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | O3 | doub | 1.21Å | 1.24Å | |
| C10 | C11 | sing | 1.53Å | 1.50Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | N5 | sing | 1.47Å | 1.43Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| N5 | C13 | sing | 1.37Å | 1.33Å | |
| N5 | H22 | sing | 0.97Å | 1.00Å | |
| C13 | N6 | sing | 1.33Å | 1.35Å | |
| C13 | N7 | doub | 1.33Å | 1.32Å | |
| N6 | H23 | sing | 0.97Å | 1.00Å | |
| N6 | H24 | sing | 0.97Å | 1.00Å | |
| N7 | H25 | sing | 0.97Å | 1.00Å | |
| N7 | H26 | sing | 0.97Å | 1.00Å | |
| N8 | C14 | sing | 1.48Å | 1.50Å | |
| N8 | H27 | sing | 0.97Å | 1.00Å | |
| C14 | C15 | sing | 1.51Å | 1.52Å | |
| C14 | C16 | sing | 1.53Å | 1.54Å | |
| C14 | H28 | sing | 1.09Å | 1.10Å | |
| C15 | O4 | doub | 1.21Å | 1.24Å | |
| C16 | C17 | sing | 1.51Å | 1.56Å | |
| C16 | H29 | sing | 1.09Å | 1.10Å | |
| C16 | H30 | sing | 1.09Å | 1.10Å | |
| C17 | C18 | doub | 1.34Å | 1.38Å | Aromatic |
| C17 | C19 | sing | 1.47Å | 1.43Å | Aromatic |
| C18 | N9 | sing | 1.37Å | 1.39Å | Aromatic |
| C18 | H31 | sing | 1.08Å | 1.08Å | |
| C19 | C20 | doub | 1.41Å | 1.43Å | Aromatic |
| C19 | C21 | sing | 1.40Å | 1.40Å | Aromatic |
| N9 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| N9 | H32 | sing | 0.97Å | 1.00Å | |
| C20 | C22 | sing | 1.39Å | 1.38Å | Aromatic |
| C21 | C23 | doub | 1.37Å | 1.37Å | Aromatic |
| C21 | H33 | sing | 1.08Å | 1.08Å | |
| C22 | C24 | doub | 1.38Å | 1.36Å | Aromatic |
| C22 | H34 | sing | 1.08Å | 1.08Å | |
| C23 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C23 | H35 | sing | 1.08Å | 1.08Å | |
| C24 | H36 | sing | 1.08Å | 1.08Å | |
| N10 | C25 | sing | 1.48Å | 1.47Å | |
| N10 | H37 | sing | 0.97Å | 1.00Å | |
| C25 | C26 | sing | 1.51Å | 1.53Å | |
| C25 | C27 | sing | 1.53Å | 1.54Å | |
| C25 | H38 | sing | 1.09Å | 1.10Å | |
| C26 | O5 | doub | 1.21Å | 1.23Å | |
| C27 | O6 | sing | 1.43Å | 1.43Å | |
| C27 | C28 | sing | 1.53Å | 1.58Å | |
| C27 | H39 | sing | 1.09Å | 1.10Å | |
| O6 | H40 | sing | 0.97Å | 0.95Å | |
| C28 | H41 | sing | 1.09Å | 1.10Å | |
| C28 | H42 | sing | 1.09Å | 1.10Å | |
| C28 | H43 | sing | 1.09Å | 1.10Å | |
| N11 | C29 | sing | 1.48Å | 1.46Å | |
| N11 | H44 | sing | 0.97Å | 1.00Å | |
| C29 | C30 | sing | 1.51Å | 1.54Å | |
| C29 | C31 | sing | 1.53Å | 1.53Å | |
| C29 | H45 | sing | 1.09Å | 1.10Å | |
| C30 | O7 | doub | 1.21Å | 1.24Å | |
| C31 | C32 | sing | 1.53Å | 1.54Å | |
| C31 | H46 | sing | 1.09Å | 1.10Å | |
| C31 | H47 | sing | 1.09Å | 1.10Å | |
| C32 | C33 | sing | 1.53Å | 1.52Å | |
| C32 | H48 | sing | 1.09Å | 1.10Å | |
| C32 | H49 | sing | 1.09Å | 1.10Å | |
| C33 | C34 | sing | 1.53Å | 1.52Å | |
| C33 | H50 | sing | 1.09Å | 1.10Å | |
| C33 | H51 | sing | 1.09Å | 1.10Å | |
| C34 | N12 | sing | 1.47Å | 1.49Å | |
| C34 | H52 | sing | 1.09Å | 1.10Å | |
| C34 | H53 | sing | 1.09Å | 1.10Å | |
| N12 | H54 | sing | 1.01Å | 1.00Å | |
| N12 | H55 | sing | 1.01Å | 1.00Å | |
| N12 | H56 | sing | 1.01Å | 1.00Å | |
| N13 | C35 | sing | 1.48Å | 1.47Å | |
| N13 | H57 | sing | 0.97Å | 1.00Å | |
| C35 | C36 | sing | 1.51Å | 1.51Å | |
| C35 | C37 | sing | 1.53Å | 1.55Å | |
| C35 | H58 | sing | 1.09Å | 1.10Å | |
| C36 | O8 | doub | 1.21Å | 1.23Å | |
| C37 | S2 | sing | 1.81Å | 1.81Å | |
| C37 | H59 | sing | 1.09Å | 1.10Å | |
| C37 | H60 | sing | 1.09Å | 1.10Å | |
| N14 | C38 | sing | 1.46Å | 1.45Å | |
| N14 | H61 | sing | 0.97Å | 1.00Å | |
| C38 | C39 | sing | 1.51Å | 1.53Å | |
| C38 | C40 | sing | 1.53Å | 1.54Å | |
| C38 | H62 | sing | 1.09Å | 1.10Å | |
| C39 | O9 | doub | 1.21Å | 1.24Å | |
| C40 | C41 | sing | 1.53Å | 1.54Å | |
| C40 | H63 | sing | 1.09Å | 1.10Å | |
| C40 | H64 | sing | 1.09Å | 1.10Å | |
| C41 | C42 | sing | 1.53Å | 1.53Å | |
| C41 | C43 | sing | 1.53Å | 1.52Å | |
| C41 | H65 | sing | 1.09Å | 1.10Å | |
| C42 | H66 | sing | 1.09Å | 1.10Å | |
| C42 | H67 | sing | 1.09Å | 1.10Å | |
| C42 | H68 | sing | 1.09Å | 1.10Å | |
| C43 | H69 | sing | 1.09Å | 1.10Å | |
| C43 | H70 | sing | 1.09Å | 1.10Å | |
| C43 | H71 | sing | 1.09Å | 1.10Å | |
| N15 | H72 | sing | 0.97Å | 1.00Å | |
| N15 | H73 | sing | 0.97Å | 1.00Å | |
| C2 | N3 | sing | 1.37Å | 1.33Å | |
| S1 | S2 | sing | 2.05Å | 2.01Å | |
| C5 | N4 | sing | 1.36Å | 1.44Å | |
| C9 | N8 | sing | 1.37Å | 1.35Å | |
| C15 | N10 | sing | 1.36Å | 1.34Å | |
| C26 | N11 | sing | 1.37Å | 1.32Å | |
| C30 | N13 | sing | 1.36Å | 1.34Å | |
| C36 | N14 | sing | 1.35Å | 1.33Å | |
| C39 | N15 | sing | 1.35Å | 1.47Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | H1 | 109.5° | 111.0° |
| C1 | N1 | H2 | 109.5° | 111.0° |
| N1 | C1 | C2 | 111.2° | 109.4° |
| N1 | C1 | C3 | 107.6° | 109.5° |
| N1 | C1 | H3 | 109.4° | 109.5° |
| H1 | N1 | H2 | 109.5° | 111.1° |
| C2 | C1 | C3 | 111.7° | 109.5° |
| C2 | C1 | H3 | 108.5° | 109.5° |
| C1 | C2 | O1 | 119.6° | 120.6° |
| C1 | C2 | N3 | 120.2° | 118.9° |
| C3 | C1 | H3 | 108.4° | 109.5° |
| C1 | C3 | S1 | 104.8° | 109.5° |
| C1 | C3 | H4 | 110.6° | 109.5° |
| C1 | C3 | H5 | 110.6° | 109.5° |
| O1 | C2 | N3 | 120.2° | 120.6° |
| S1 | C3 | H4 | 110.7° | 109.5° |
| S1 | C3 | H5 | 110.6° | 109.4° |
| C3 | S1 | S2 | 122.7° | 103.0° |
| H4 | C3 | H5 | 109.4° | 109.5° |
| C4 | N2 | H6 | 109.5° | 111.0° |
| C4 | N2 | H7 | 109.5° | 110.9° |
| N2 | C4 | C5 | 122.6° | 109.5° |
| N2 | C4 | C6 | 109.7° | 109.5° |
| N2 | C4 | H8 | 102.9° | 109.4° |
| H6 | N2 | H7 | 109.4° | 111.0° |
| C5 | C4 | C6 | 114.9° | 109.5° |
| C5 | C4 | H8 | 102.0° | 109.5° |
| C4 | C5 | O2 | 123.7° | 120.5° |
| C4 | C5 | N4 | 103.3° | 119.1° |
| C6 | C4 | H8 | 101.3° | 109.5° |
| C4 | C6 | C7 | 111.9° | 109.5° |
| C4 | C6 | H9 | 108.8° | 109.4° |
| C4 | C6 | H10 | 108.9° | 109.5° |
| O2 | C5 | N4 | 99.1° | 120.4° |
| C7 | C6 | H9 | 108.9° | 109.5° |
| C7 | C6 | H10 | 108.9° | 109.5° |
| C6 | C7 | N3 | 114.0° | 108.7° |
| C6 | C7 | H11 | 108.3° | 109.6° |
| C6 | C7 | H12 | 108.3° | 109.6° |
| H9 | C6 | H10 | 109.5° | 109.5° |
| N3 | C7 | H11 | 108.3° | 109.6° |
| N3 | C7 | H12 | 108.4° | 109.6° |
| C7 | N3 | H13 | 115.5° | 122.2° |
| C7 | N3 | C2 | 129.1° | 115.5° |
| H11 | C7 | H12 | 109.5° | 109.7° |
| H13 | N3 | C2 | 115.4° | 122.3° |
| C8 | N4 | H14 | 106.6° | 121.7° |
| N4 | C8 | C9 | 123.4° | 108.7° |
| N4 | C8 | C10 | 112.0° | 109.6° |
| N4 | C8 | H15 | 104.2° | 109.6° |
| C8 | N4 | C5 | 146.9° | 116.6° |
| H14 | N4 | C5 | 106.6° | 121.7° |
| C9 | C8 | C10 | 107.2° | 109.6° |
| C9 | C8 | H15 | 103.9° | 109.6° |
| C8 | C9 | O3 | 120.0° | 120.6° |
| C8 | C9 | N8 | 116.1° | 118.9° |
| C10 | C8 | H15 | 104.2° | 109.7° |
| C8 | C10 | C11 | 105.8° | 109.5° |
| C8 | C10 | H16 | 110.4° | 109.5° |
| C8 | C10 | H17 | 110.4° | 109.4° |
| O3 | C9 | N8 | 123.6° | 120.6° |
| C11 | C10 | H16 | 110.4° | 109.5° |
| C11 | C10 | H17 | 110.4° | 109.5° |
| C10 | C11 | C12 | 115.7° | 109.5° |
| C10 | C11 | H18 | 107.9° | 109.5° |
| C10 | C11 | H19 | 107.9° | 109.5° |
| H16 | C10 | H17 | 109.4° | 109.5° |
| C12 | C11 | H18 | 107.9° | 109.5° |
| C12 | C11 | H19 | 107.9° | 109.4° |
| C11 | C12 | N5 | 102.2° | 109.5° |
| C11 | C12 | H20 | 111.3° | 109.5° |
| C11 | C12 | H21 | 111.2° | 109.4° |
| H18 | C11 | H19 | 109.5° | 109.5° |
| N5 | C12 | H20 | 111.2° | 109.5° |
| N5 | C12 | H21 | 111.2° | 109.4° |
| C12 | N5 | C13 | 125.6° | 120.0° |
| C12 | N5 | H22 | 117.2° | 120.0° |
| H20 | C12 | H21 | 109.5° | 109.5° |
| C13 | N5 | H22 | 117.2° | 120.0° |
| N5 | C13 | N6 | 122.9° | 120.0° |
| N5 | C13 | N7 | 116.8° | 120.0° |
| N6 | C13 | N7 | 120.3° | 120.0° |
| C13 | N6 | H23 | 120.0° | 120.0° |
| C13 | N6 | H24 | 120.0° | 119.9° |
| C13 | N7 | H25 | 120.0° | 120.0° |
| C13 | N7 | H26 | 120.0° | 120.0° |
| H23 | N6 | H24 | 120.0° | 120.0° |
| H25 | N7 | H26 | 120.0° | 120.0° |
| C14 | N8 | H27 | 118.2° | 122.2° |
| N8 | C14 | C15 | 116.6° | 108.6° |
| N8 | C14 | C16 | 111.5° | 109.6° |
| N8 | C14 | H28 | 107.2° | 109.6° |
| C14 | N8 | C9 | 123.6° | 115.5° |
| H27 | N8 | C9 | 118.2° | 122.3° |
| C15 | C14 | C16 | 107.3° | 109.6° |
| C15 | C14 | H28 | 107.0° | 109.6° |
| C14 | C15 | O4 | 120.9° | 120.4° |
| C14 | C15 | N10 | 115.8° | 119.2° |
| C16 | C14 | H28 | 106.8° | 109.7° |
| C14 | C16 | C17 | 113.5° | 109.5° |
| C14 | C16 | H29 | 108.4° | 109.5° |
| C14 | C16 | H30 | 108.5° | 109.4° |
| O4 | C15 | N10 | 123.2° | 120.4° |
| C17 | C16 | H29 | 108.5° | 109.5° |
| C17 | C16 | H30 | 108.4° | 109.5° |
| C16 | C17 | C18 | 127.0° | 126.5° |
| C16 | C17 | C19 | 127.1° | 126.5° |
| H29 | C16 | H30 | 109.5° | 109.5° |
| C18 | C17 | C19 | 105.9° | 106.9° |
| C17 | C18 | N9 | 110.9° | 110.0° |
| C17 | C18 | H31 | 124.6° | 125.0° |
| C17 | C19 | C20 | 107.4° | 106.0° |
| C17 | C19 | C21 | 133.9° | 134.0° |
| N9 | C18 | H31 | 124.6° | 125.0° |
| C18 | N9 | C20 | 108.1° | 109.9° |
| C18 | N9 | H32 | 125.9° | 125.1° |
| C20 | C19 | C21 | 118.6° | 119.9° |
| C19 | C20 | N9 | 107.7° | 107.2° |
| C19 | C20 | C22 | 122.1° | 119.3° |
| C19 | C21 | C23 | 118.2° | 119.8° |
| C19 | C21 | H33 | 120.9° | 120.1° |
| C20 | N9 | H32 | 126.0° | 125.1° |
| N9 | C20 | C22 | 130.2° | 133.5° |
| C20 | C22 | C24 | 117.0° | 119.8° |
| C20 | C22 | H34 | 121.5° | 120.1° |
| C23 | C21 | H33 | 120.9° | 120.2° |
| C21 | C23 | C24 | 121.9° | 120.5° |
| C21 | C23 | H35 | 119.1° | 119.7° |
| C24 | C22 | H34 | 121.5° | 120.1° |
| C22 | C24 | C23 | 122.2° | 120.7° |
| C22 | C24 | H36 | 118.9° | 119.7° |
| C24 | C23 | H35 | 119.1° | 119.8° |
| C23 | C24 | H36 | 118.9° | 119.7° |
| C25 | N10 | H37 | 118.7° | 121.7° |
| N10 | C25 | C26 | 113.4° | 108.9° |
| N10 | C25 | C27 | 111.1° | 109.6° |
| N10 | C25 | H38 | 108.8° | 109.5° |
| C25 | N10 | C15 | 122.5° | 116.6° |
| H37 | N10 | C15 | 118.8° | 121.7° |
| C26 | C25 | C27 | 107.3° | 109.6° |
| C26 | C25 | H38 | 108.1° | 109.6° |
| C25 | C26 | O5 | 120.6° | 120.7° |
| C25 | C26 | N11 | 117.7° | 118.7° |
| C27 | C25 | H38 | 108.0° | 109.6° |
| C25 | C27 | O6 | 108.0° | 109.4° |
| C25 | C27 | C28 | 110.3° | 109.5° |
| C25 | C27 | H39 | 108.5° | 109.5° |
| O5 | C26 | N11 | 121.7° | 120.6° |
| O6 | C27 | C28 | 111.7° | 109.5° |
| O6 | C27 | H39 | 110.1° | 109.5° |
| C27 | O6 | H40 | 109.5° | 114.0° |
| C28 | C27 | H39 | 108.2° | 109.5° |
| C27 | C28 | H41 | 109.5° | 109.5° |
| C27 | C28 | H42 | 109.5° | 109.4° |
| C27 | C28 | H43 | 109.5° | 109.4° |
| H41 | C28 | H42 | 109.5° | 109.5° |
| H41 | C28 | H43 | 109.4° | 109.5° |
| H42 | C28 | H43 | 109.5° | 109.5° |
| C29 | N11 | H44 | 120.5° | 122.3° |
| N11 | C29 | C30 | 111.1° | 108.7° |
| N11 | C29 | C31 | 110.1° | 109.6° |
| N11 | C29 | H45 | 108.0° | 109.6° |
| C29 | N11 | C26 | 119.0° | 115.5° |
| H44 | N11 | C26 | 120.5° | 122.2° |
| C30 | C29 | C31 | 113.2° | 109.6° |
| C30 | C29 | H45 | 107.0° | 109.6° |
| C29 | C30 | O7 | 120.8° | 120.5° |
| C29 | C30 | N13 | 116.2° | 119.1° |
| C31 | C29 | H45 | 107.2° | 109.8° |
| C29 | C31 | C32 | 111.7° | 109.4° |
| C29 | C31 | H46 | 108.9° | 109.5° |
| C29 | C31 | H47 | 108.9° | 109.5° |
| O7 | C30 | N13 | 122.9° | 120.5° |
| C32 | C31 | H46 | 108.9° | 109.5° |
| C32 | C31 | H47 | 108.9° | 109.4° |
| C31 | C32 | C33 | 114.0° | 109.5° |
| C31 | C32 | H48 | 108.3° | 109.5° |
| C31 | C32 | H49 | 108.3° | 109.4° |
| H46 | C31 | H47 | 109.5° | 109.5° |
| C33 | C32 | H48 | 108.3° | 109.5° |
| C33 | C32 | H49 | 108.3° | 109.4° |
| C32 | C33 | C34 | 112.1° | 109.5° |
| C32 | C33 | H50 | 108.8° | 109.5° |
| C32 | C33 | H51 | 108.8° | 109.5° |
| H48 | C32 | H49 | 109.5° | 109.5° |
| C34 | C33 | H50 | 108.8° | 109.5° |
| C34 | C33 | H51 | 108.8° | 109.5° |
| C33 | C34 | N12 | 114.1° | 109.5° |
| C33 | C34 | H52 | 108.3° | 109.5° |
| C33 | C34 | H53 | 108.3° | 109.4° |
| H50 | C33 | H51 | 109.5° | 109.4° |
| N12 | C34 | H52 | 108.3° | 109.5° |
| N12 | C34 | H53 | 108.3° | 109.4° |
| C34 | N12 | H54 | 109.5° | 109.4° |
| C34 | N12 | H55 | 109.5° | 109.4° |
| C34 | N12 | H56 | 109.5° | 109.4° |
| H52 | C34 | H53 | 109.5° | 109.5° |
| H54 | N12 | H55 | 109.4° | 109.5° |
| H54 | N12 | H56 | 109.4° | 109.5° |
| H55 | N12 | H56 | 109.5° | 109.5° |
| C35 | N13 | H57 | 118.4° | 121.7° |
| N13 | C35 | C36 | 109.6° | 109.6° |
| N13 | C35 | C37 | 111.3° | 108.9° |
| N13 | C35 | H58 | 109.9° | 109.5° |
| C35 | N13 | C30 | 123.3° | 116.6° |
| H57 | N13 | C30 | 118.4° | 121.7° |
| C36 | C35 | C37 | 107.7° | 109.6° |
| C36 | C35 | H58 | 109.4° | 109.7° |
| C35 | C36 | O8 | 120.1° | 120.0° |
| C35 | C36 | N14 | 117.2° | 120.0° |
| C37 | C35 | H58 | 108.8° | 109.6° |
| C35 | C37 | S2 | 117.0° | 109.5° |
| C35 | C37 | H59 | 107.6° | 109.5° |
| C35 | C37 | H60 | 107.6° | 109.5° |
| O8 | C36 | N14 | 122.7° | 120.0° |
| S2 | C37 | H59 | 107.5° | 109.5° |
| S2 | C37 | H60 | 107.6° | 109.4° |
| C37 | S2 | S1 | 93.4° | 103.0° |
| H59 | C37 | H60 | 109.5° | 109.4° |
| C38 | N14 | H61 | 120.7° | 120.0° |
| N14 | C38 | C39 | 114.9° | 109.5° |
| N14 | C38 | C40 | 111.7° | 109.5° |
| N14 | C38 | H62 | 106.9° | 109.5° |
| C38 | N14 | C36 | 118.7° | 120.0° |
| H61 | N14 | C36 | 120.7° | 120.0° |
| C39 | C38 | C40 | 110.8° | 109.4° |
| C39 | C38 | H62 | 105.9° | 109.5° |
| C38 | C39 | O9 | 119.4° | 120.0° |
| C38 | C39 | N15 | 117.4° | 120.0° |
| C40 | C38 | H62 | 105.9° | 109.5° |
| C38 | C40 | C41 | 115.1° | 109.4° |
| C38 | C40 | H63 | 108.1° | 109.5° |
| C38 | C40 | H64 | 108.1° | 109.5° |
| O9 | C39 | N15 | 121.3° | 120.0° |
| C41 | C40 | H63 | 108.1° | 109.5° |
| C41 | C40 | H64 | 108.1° | 109.4° |
| C40 | C41 | C42 | 113.5° | 109.5° |
| C40 | C41 | C43 | 111.8° | 109.5° |
| C40 | C41 | H65 | 107.4° | 109.5° |
| H63 | C40 | H64 | 109.4° | 109.5° |
| C42 | C41 | C43 | 108.9° | 109.5° |
| C42 | C41 | H65 | 107.4° | 109.5° |
| C41 | C42 | H66 | 109.5° | 109.4° |
| C41 | C42 | H67 | 109.5° | 109.5° |
| C41 | C42 | H68 | 109.5° | 109.5° |
| C43 | C41 | H65 | 107.6° | 109.4° |
| C41 | C43 | H69 | 109.5° | 109.4° |
| C41 | C43 | H70 | 109.4° | 109.5° |
| C41 | C43 | H71 | 109.5° | 109.5° |
| H66 | C42 | H67 | 109.5° | 109.5° |
| H66 | C42 | H68 | 109.4° | 109.5° |
| H67 | C42 | H68 | 109.5° | 109.4° |
| H69 | C43 | H70 | 109.5° | 109.5° |
| H69 | C43 | H71 | 109.5° | 109.5° |
| H70 | C43 | H71 | 109.5° | 109.4° |
| H72 | N15 | H73 | 120.0° | 120.0° |
| H72 | N15 | C39 | 120.0° | 120.0° |
| H73 | N15 | C39 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | H1 | H2 | 120.0° | 124.0° |
| N1 | C1 | C2 | C3 | 120.2° | 120.0° |
| N1 | C1 | C2 | H3 | 120.4° | 120.0° |
| N1 | C1 | C3 | H3 | 118.2° | 120.0° |
| N1 | C1 | C2 | O1 | 56.7° | 174.8° |
| N1 | C1 | C3 | S1 | 155.7° | 126.1° |
| N1 | C1 | C3 | H4 | 36.4° | 6.0° |
| N1 | C1 | C3 | H5 | 85.1° | 114.0° |
| N1 | C1 | C2 | N3 | 124.0° | 5.2° |
| H1 | N1 | C1 | C2 | 180.0° | 60.1° |
| H1 | N1 | C1 | C3 | 57.4° | 179.9° |
| H1 | N1 | C1 | H3 | 60.1° | 59.9° |
| H2 | N1 | C1 | C2 | 60.0° | 64.0° |
| H2 | N1 | C1 | C3 | 177.4° | 56.0° |
| H2 | N1 | C1 | H3 | 59.9° | 176.0° |
| C2 | C1 | C3 | H3 | 119.5° | 120.0° |
| C1 | C2 | O1 | N3 | 179.3° | 179.9° |
| C2 | C1 | C3 | S1 | 82.0° | 114.0° |
| C2 | C1 | C3 | H4 | 158.7° | 125.9° |
| C2 | C1 | C3 | H5 | 37.2° | 5.9° |
| C1 | C2 | N3 | C7 | 177.8° | 179.8° |
| C1 | C2 | N3 | H13 | 2.2° | 0.3° |
| C3 | C1 | C2 | O1 | 63.5° | 65.3° |
| C1 | C3 | S1 | H4 | 119.3° | 120.1° |
| C1 | C3 | S1 | H5 | 119.3° | 120.0° |
| C1 | C3 | H4 | H5 | 122.2° | 120.0° |
| C3 | C1 | C2 | N3 | 115.8° | 114.8° |
| C1 | C3 | S1 | S2 | 89.5° | 158.8° |
| H3 | C1 | C2 | O1 | 177.1° | 54.8° |
| H3 | C1 | C3 | S1 | 37.4° | 6.0° |
| H3 | C1 | C3 | H4 | 81.9° | 114.0° |
| H3 | C1 | C3 | H5 | 156.7° | 126.0° |
| H3 | C1 | C2 | N3 | 3.6° | 125.2° |
| O1 | C2 | N3 | C7 | 2.9° | 0.2° |
| O1 | C2 | N3 | H13 | 177.0° | 179.8° |
| S1 | C3 | H4 | H5 | 122.2° | 119.9° |
| C3 | S1 | S2 | C37 | 116.1° | 108.8° |
| H4 | C3 | S1 | S2 | 151.3° | 38.7° |
| H5 | C3 | S1 | S2 | 29.8° | 81.2° |
| C4 | N2 | H6 | H7 | 120.0° | 123.9° |
| N2 | C4 | C5 | C6 | 137.5° | 120.1° |
| N2 | C4 | C5 | H8 | 113.9° | 120.0° |
| N2 | C4 | C6 | H8 | 108.2° | 120.0° |
| N2 | C4 | C5 | O2 | 69.9° | 119.1° |
| N2 | C4 | C6 | C7 | 58.8° | 64.0° |
| N2 | C4 | C6 | H9 | 61.5° | 56.0° |
| N2 | C4 | C6 | H10 | 179.2° | 176.0° |
| N2 | C4 | C5 | N4 | 179.4° | 60.8° |
| H6 | N2 | C4 | C5 | 180.0° | 59.9° |
| H6 | N2 | C4 | C6 | 40.6° | 180.0° |
| H6 | N2 | C4 | H8 | 66.5° | 60.0° |
| H7 | N2 | C4 | C5 | 60.0° | 64.0° |
| H7 | N2 | C4 | C6 | 160.6° | 56.1° |
| H7 | N2 | C4 | H8 | 53.5° | 176.0° |
| C5 | C4 | C6 | H8 | 109.0° | 120.0° |
| C4 | C5 | O2 | N4 | 112.8° | 180.0° |
| C5 | C4 | C6 | C7 | 158.3° | 175.9° |
| C5 | C4 | C6 | H9 | 81.3° | 64.1° |
| C5 | C4 | C6 | H10 | 38.0° | 55.9° |
| C4 | C5 | N4 | C8 | 176.5° | 179.7° |
| C4 | C5 | N4 | H14 | 3.5° | 0.3° |
| C6 | C4 | C5 | O2 | 67.6° | 0.9° |
| C4 | C6 | C7 | H9 | 120.3° | 120.0° |
| C4 | C6 | C7 | H10 | 120.4° | 120.0° |
| C4 | C6 | H9 | H10 | 118.9° | 120.0° |
| C4 | C6 | C7 | N3 | 178.1° | 140.6° |
| C4 | C6 | C7 | H11 | 57.4° | 20.8° |
| C4 | C6 | C7 | H12 | 61.2° | 99.6° |
| C6 | C4 | C5 | N4 | 43.1° | 179.1° |
| H8 | C4 | C5 | O2 | 176.2° | 120.9° |
| H8 | C4 | C6 | C7 | 49.4° | 55.9° |
| H8 | C4 | C6 | H9 | 169.7° | 175.9° |
| H8 | C4 | C6 | H10 | 71.0° | 64.1° |
| H8 | C4 | C5 | N4 | 65.5° | 59.1° |
| O2 | C5 | N4 | C8 | 55.6° | 0.3° |
| O2 | C5 | N4 | H14 | 124.5° | 179.6° |
| C7 | C6 | H9 | H10 | 118.9° | 120.0° |
| C6 | C7 | N3 | H11 | 120.6° | 119.8° |
| C6 | C7 | N3 | H12 | 120.7° | 119.7° |
| C6 | C7 | H11 | H12 | 117.9° | 120.3° |
| C6 | C7 | N3 | H13 | 101.4° | 79.1° |
| C6 | C7 | N3 | C2 | 78.5° | 100.9° |
| H9 | C6 | C7 | N3 | 61.6° | 99.4° |
| H9 | C6 | C7 | H11 | 177.8° | 140.8° |
| H9 | C6 | C7 | H12 | 59.1° | 20.4° |
| H10 | C6 | C7 | N3 | 57.7° | 20.6° |
| H10 | C6 | C7 | H11 | 63.0° | 99.1° |
| H10 | C6 | C7 | H12 | 178.4° | 140.4° |
| N3 | C7 | H11 | H12 | 118.0° | 120.4° |
| C7 | N3 | H13 | C2 | 180.0° | 180.0° |
| H11 | C7 | N3 | H13 | 19.2° | 161.1° |
| H11 | C7 | N3 | C2 | 160.8° | 18.9° |
| H12 | C7 | N3 | H13 | 137.9° | 40.7° |
| H12 | C7 | N3 | C2 | 42.1° | 139.4° |
| C8 | N4 | H14 | C5 | 180.0° | 179.9° |
| N4 | C8 | C9 | C10 | 132.3° | 119.8° |
| N4 | C8 | C9 | H15 | 117.8° | 119.8° |
| N4 | C8 | C10 | H15 | 112.1° | 120.4° |
| N4 | C8 | C9 | O3 | 72.6° | 40.3° |
| N4 | C8 | C10 | C11 | 128.6° | 67.8° |
| N4 | C8 | C10 | H16 | 9.1° | 52.2° |
| N4 | C8 | C10 | H17 | 112.0° | 172.2° |
| N4 | C8 | C9 | N8 | 113.9° | 139.6° |
| H14 | N4 | C8 | C9 | 71.0° | 57.8° |
| H14 | N4 | C8 | C10 | 59.3° | 62.0° |
| H14 | N4 | C8 | H15 | 171.4° | 177.6° |
| C9 | C8 | C10 | H15 | 109.7° | 120.4° |
| C8 | C9 | O3 | N8 | 173.1° | 180.0° |
| C9 | C8 | C10 | C11 | 93.2° | 172.9° |
| C9 | C8 | C10 | H16 | 147.4° | 67.1° |
| C9 | C8 | C10 | H17 | 26.2° | 52.9° |
| C8 | C9 | N8 | C14 | 171.9° | 179.4° |
| C8 | C9 | N8 | H27 | 8.0° | 0.6° |
| C9 | C8 | N4 | C5 | 109.0° | 122.3° |
| C10 | C8 | C9 | O3 | 59.7° | 79.4° |
| C8 | C10 | C11 | H16 | 119.4° | 120.0° |
| C8 | C10 | C11 | H17 | 119.4° | 120.0° |
| C8 | C10 | H16 | H17 | 121.7° | 120.0° |
| C8 | C10 | C11 | C12 | 164.2° | 180.0° |
| C8 | C10 | C11 | H18 | 74.9° | 60.0° |
| C8 | C10 | C11 | H19 | 43.3° | 60.0° |
| C10 | C8 | N4 | C5 | 120.6° | 117.9° |
| C10 | C8 | C9 | N8 | 113.9° | 100.6° |
| H15 | C8 | C9 | O3 | 169.7° | 160.1° |
| H15 | C8 | C10 | C11 | 16.5° | 52.6° |
| H15 | C8 | C10 | H16 | 102.9° | 172.6° |
| H15 | C8 | C10 | H17 | 135.9° | 67.5° |
| H15 | C8 | N4 | C5 | 8.6° | 2.5° |
| H15 | C8 | C9 | N8 | 3.9° | 19.8° |
| O3 | C9 | N8 | C14 | 14.8° | 0.5° |
| O3 | C9 | N8 | H27 | 165.3° | 179.5° |
| C11 | C10 | H16 | H17 | 121.7° | 120.0° |
| C10 | C11 | C12 | H18 | 120.9° | 120.0° |
| C10 | C11 | C12 | H19 | 120.9° | 120.0° |
| C10 | C11 | H18 | H19 | 117.2° | 120.0° |
| C10 | C11 | C12 | N5 | 169.0° | 180.0° |
| C10 | C11 | C12 | H20 | 50.2° | 60.0° |
| C10 | C11 | C12 | H21 | 72.2° | 60.0° |
| H16 | C10 | C11 | C12 | 44.7° | 60.0° |
| H16 | C10 | C11 | H18 | 165.6° | 180.0° |
| H16 | C10 | C11 | H19 | 76.2° | 60.0° |
| H17 | C10 | C11 | C12 | 76.4° | 60.0° |
| H17 | C10 | C11 | H18 | 44.5° | 60.0° |
| H17 | C10 | C11 | H19 | 162.7° | 180.0° |
| C12 | C11 | H18 | H19 | 117.1° | 120.0° |
| C11 | C12 | N5 | H20 | 118.9° | 120.1° |
| C11 | C12 | N5 | H21 | 118.8° | 119.9° |
| C11 | C12 | H20 | H21 | 123.4° | 120.0° |
| C11 | C12 | N5 | C13 | 87.5° | 180.0° |
| C11 | C12 | N5 | H22 | 92.5° | 0.0° |
| H18 | C11 | C12 | N5 | 70.1° | 60.0° |
| H18 | C11 | C12 | H20 | 171.1° | 180.0° |
| H18 | C11 | C12 | H21 | 48.7° | 60.0° |
| H19 | C11 | C12 | N5 | 48.1° | 60.0° |
| H19 | C11 | C12 | H20 | 70.7° | 60.0° |
| H19 | C11 | C12 | H21 | 166.9° | 180.0° |
| N5 | C12 | H20 | H21 | 123.3° | 120.0° |
| C12 | N5 | C13 | H22 | 180.0° | 180.0° |
| C12 | N5 | C13 | N6 | 5.6° | 0.1° |
| C12 | N5 | C13 | N7 | 174.5° | 179.9° |
| H20 | C12 | N5 | C13 | 31.3° | 59.9° |
| H20 | C12 | N5 | H22 | 148.7° | 120.0° |
| H21 | C12 | N5 | C13 | 153.6° | 60.1° |
| H21 | C12 | N5 | H22 | 26.3° | 120.0° |
| N5 | C13 | N6 | N7 | 179.8° | 180.0° |
| N5 | C13 | N6 | H23 | 179.9° | 0.1° |
| N5 | C13 | N6 | H24 | 0.2° | 180.0° |
| N5 | C13 | N7 | H25 | 179.8° | 0.1° |
| N5 | C13 | N7 | H26 | 0.2° | 179.9° |
| H22 | N5 | C13 | N6 | 174.3° | 180.0° |
| H22 | N5 | C13 | N7 | 5.5° | 0.0° |
| C13 | N6 | H23 | H24 | 180.0° | 179.9° |
| N6 | C13 | N7 | H25 | 0.0° | 179.9° |
| N6 | C13 | N7 | H26 | 180.0° | 0.1° |
| N7 | C13 | N6 | H23 | 0.0° | 179.9° |
| N7 | C13 | N6 | H24 | 180.0° | 0.0° |
| C13 | N7 | H25 | H26 | 180.0° | 179.8° |
| C14 | N8 | H27 | C9 | 180.0° | 180.0° |
| N8 | C14 | C15 | C16 | 125.8° | 119.8° |
| N8 | C14 | C15 | H28 | 120.0° | 119.7° |
| N8 | C14 | C16 | H28 | 116.8° | 120.4° |
| N8 | C14 | C15 | O4 | 130.2° | 33.4° |
| N8 | C14 | C16 | C17 | 168.1° | 178.4° |
| N8 | C14 | C16 | H29 | 47.5° | 58.4° |
| N8 | C14 | C16 | H30 | 71.3° | 61.7° |
| N8 | C14 | C15 | N10 | 52.8° | 146.5° |
| H27 | N8 | C14 | C15 | 125.6° | 44.4° |
| H27 | N8 | C14 | C16 | 1.9° | 164.2° |
| H27 | N8 | C14 | H28 | 114.6° | 75.3° |
| C15 | C14 | C16 | H28 | 114.4° | 120.4° |
| C14 | C15 | O4 | N10 | 176.8° | 179.9° |
| C15 | C14 | C16 | C17 | 63.1° | 62.4° |
| C15 | C14 | C16 | H29 | 176.3° | 177.5° |
| C15 | C14 | C16 | H30 | 57.4° | 57.5° |
| C14 | C15 | N10 | C25 | 179.0° | 179.8° |
| C14 | C15 | N10 | H37 | 1.0° | 0.1° |
| C15 | C14 | N8 | C9 | 54.4° | 135.6° |
| C16 | C14 | C15 | O4 | 104.0° | 153.2° |
| C14 | C16 | C17 | H29 | 120.6° | 120.0° |
| C14 | C16 | C17 | H30 | 120.6° | 119.9° |
| C14 | C16 | H29 | H30 | 118.2° | 120.0° |
| C14 | C16 | C17 | C18 | 45.6° | 108.0° |
| C14 | C16 | C17 | C19 | 133.6° | 71.7° |
| C16 | C14 | N8 | C9 | 178.1° | 15.8° |
| C16 | C14 | C15 | N10 | 73.0° | 26.7° |
| H28 | C14 | C15 | O4 | 10.3° | 86.3° |
| H28 | C14 | C16 | C17 | 51.3° | 58.0° |
| H28 | C14 | C16 | H29 | 69.3° | 62.1° |
| H28 | C14 | C16 | H30 | 171.9° | 177.9° |
| H28 | C14 | N8 | C9 | 65.4° | 104.7° |
| H28 | C14 | C15 | N10 | 172.7° | 93.8° |
| O4 | C15 | N10 | C25 | 2.0° | 0.3° |
| O4 | C15 | N10 | H37 | 178.0° | 179.8° |
| C17 | C16 | H29 | H30 | 118.2° | 120.0° |
| C16 | C17 | C18 | C19 | 179.3° | 179.8° |
| C16 | C17 | C18 | N9 | 179.7° | 179.9° |
| C16 | C17 | C18 | H31 | 0.3° | 0.0° |
| C16 | C17 | C19 | C20 | 179.6° | 179.9° |
| C16 | C17 | C19 | C21 | 0.0° | 0.0° |
| H29 | C16 | C17 | C18 | 75.0° | 131.9° |
| H29 | C16 | C17 | C19 | 105.9° | 48.3° |
| H30 | C16 | C17 | C18 | 166.2° | 11.9° |
| H30 | C16 | C17 | C19 | 13.0° | 168.3° |
| C17 | C18 | N9 | H31 | 180.0° | 180.0° |
| C18 | C17 | C19 | C20 | 0.3° | 0.3° |
| C18 | C17 | C19 | C21 | 179.3° | 179.8° |
| C17 | C18 | N9 | C20 | 0.3° | 0.2° |
| C17 | C18 | N9 | H32 | 179.7° | 179.9° |
| C19 | C17 | C18 | N9 | 0.4° | 0.3° |
| C19 | C17 | C18 | H31 | 179.6° | 179.8° |
| C17 | C19 | C20 | C21 | 179.6° | 179.9° |
| C17 | C19 | C20 | N9 | 0.2° | 0.2° |
| C17 | C19 | C20 | C22 | 179.8° | 180.0° |
| C17 | C19 | C21 | C23 | 179.8° | 180.0° |
| C17 | C19 | C21 | H33 | 0.2° | 0.1° |
| C18 | N9 | C20 | C19 | 0.1° | 0.0° |
| C18 | N9 | C20 | H32 | 180.0° | 179.8° |
| C18 | N9 | C20 | C22 | 180.0° | 179.8° |
| H31 | C18 | N9 | C20 | 179.7° | 179.9° |
| H31 | C18 | N9 | H32 | 0.3° | 0.1° |
| C19 | C20 | N9 | C22 | 180.0° | 179.8° |
| C19 | C20 | N9 | H32 | 179.9° | 179.8° |
| C20 | C19 | C21 | C23 | 0.7° | 0.1° |
| C20 | C19 | C21 | H33 | 179.3° | 180.0° |
| C19 | C20 | C22 | C24 | 0.2° | 0.0° |
| C19 | C20 | C22 | H34 | 179.8° | 180.0° |
| C21 | C19 | C20 | N9 | 179.5° | 179.9° |
| C21 | C19 | C20 | C22 | 0.5° | 0.1° |
| C19 | C21 | C23 | H33 | 180.0° | 179.9° |
| C19 | C21 | C23 | C24 | 0.2° | 0.0° |
| C19 | C21 | C23 | H35 | 179.8° | 180.0° |
| N9 | C20 | C22 | C24 | 179.8° | 179.8° |
| N9 | C20 | C22 | H34 | 0.2° | 0.2° |
| H32 | N9 | C20 | C22 | 0.0° | 0.0° |
| C20 | C22 | C24 | H34 | 180.0° | 180.0° |
| C20 | C22 | C24 | C23 | 0.6° | 0.0° |
| C20 | C22 | C24 | H36 | 179.3° | 180.0° |
| C21 | C23 | C24 | C22 | 0.5° | 0.0° |
| C21 | C23 | C24 | H35 | 180.0° | 180.0° |
| C21 | C23 | C24 | H36 | 179.5° | 180.0° |
| H33 | C21 | C23 | C24 | 179.7° | 179.9° |
| H33 | C21 | C23 | H35 | 0.3° | 0.1° |
| C22 | C24 | C23 | H36 | 180.0° | 179.9° |
| C22 | C24 | C23 | H35 | 179.5° | 179.9° |
| H34 | C22 | C24 | C23 | 179.4° | 180.0° |
| H34 | C22 | C24 | H36 | 0.7° | 0.0° |
| H35 | C23 | C24 | H36 | 0.5° | 0.0° |
| C25 | N10 | H37 | C15 | 180.0° | 179.9° |
| N10 | C25 | C26 | C27 | 123.0° | 119.9° |
| N10 | C25 | C26 | H38 | 120.8° | 119.8° |
| N10 | C25 | C27 | H38 | 119.2° | 120.3° |
| N10 | C25 | C26 | O5 | 171.2° | 20.6° |
| N10 | C25 | C27 | O6 | 57.4° | 65.0° |
| N10 | C25 | C27 | C28 | 64.9° | 55.0° |
| N10 | C25 | C27 | H39 | 176.7° | 175.0° |
| N10 | C25 | C26 | N11 | 9.7° | 159.5° |
| H37 | N10 | C25 | C26 | 109.8° | 46.6° |
| H37 | N10 | C25 | C27 | 11.1° | 73.2° |
| H37 | N10 | C25 | H38 | 129.8° | 166.5° |
| C26 | C25 | C27 | H38 | 116.3° | 120.3° |
| C25 | C26 | O5 | N11 | 179.1° | 179.9° |
| C26 | C25 | C27 | O6 | 67.1° | 54.4° |
| C26 | C25 | C27 | C28 | 170.6° | 174.4° |
| C26 | C25 | C27 | H39 | 52.3° | 65.5° |
| C25 | C26 | N11 | C29 | 176.2° | 179.6° |
| C25 | C26 | N11 | H44 | 3.8° | 0.4° |
| C26 | C25 | N10 | C15 | 70.1° | 133.5° |
| C27 | C25 | C26 | O5 | 65.8° | 99.3° |
| C25 | C27 | O6 | C28 | 121.5° | 120.0° |
| C25 | C27 | O6 | H39 | 118.4° | 120.0° |
| C25 | C27 | C28 | H39 | 118.6° | 120.0° |
| C25 | C27 | O6 | H40 | 180.0° | 179.9° |
| C25 | C27 | C28 | H41 | 180.0° | 60.0° |
| C25 | C27 | C28 | H42 | 60.0° | 180.0° |
| C25 | C27 | C28 | H43 | 60.0° | 60.0° |
| C27 | C25 | N10 | C15 | 168.9° | 106.7° |
| C27 | C25 | C26 | N11 | 113.4° | 80.6° |
| H38 | C25 | C26 | O5 | 50.4° | 140.3° |
| H38 | C25 | C27 | O6 | 176.6° | 174.7° |
| H38 | C25 | C27 | C28 | 54.3° | 65.3° |
| H38 | C25 | C27 | H39 | 64.1° | 54.8° |
| H38 | C25 | N10 | C15 | 50.2° | 13.7° |
| H38 | C25 | C26 | N11 | 130.4° | 39.7° |
| O5 | C26 | N11 | C29 | 4.6° | 0.3° |
| O5 | C26 | N11 | H44 | 175.4° | 179.7° |
| O6 | C27 | C28 | H39 | 121.3° | 120.0° |
| O6 | C27 | C28 | H41 | 59.9° | 59.9° |
| O6 | C27 | C28 | H42 | 179.9° | 60.0° |
| O6 | C27 | C28 | H43 | 60.1° | 180.0° |
| C28 | C27 | O6 | H40 | 58.6° | 60.0° |
| C27 | C28 | H41 | H42 | 120.0° | 119.9° |
| C27 | C28 | H41 | H43 | 120.0° | 120.0° |
| C27 | C28 | H42 | H43 | 120.0° | 120.0° |
| H39 | C27 | O6 | H40 | 61.6° | 60.1° |
| H39 | C27 | C28 | H41 | 61.4° | 180.0° |
| H39 | C27 | C28 | H42 | 58.6° | 60.0° |
| H39 | C27 | C28 | H43 | 178.6° | 60.0° |
| H41 | C28 | H42 | H43 | 120.0° | 120.1° |
| C29 | N11 | H44 | C26 | 180.0° | 180.0° |
| N11 | C29 | C30 | C31 | 124.4° | 119.7° |
| N11 | C29 | C30 | H45 | 117.7° | 119.8° |
| N11 | C29 | C31 | H45 | 117.2° | 120.5° |
| N11 | C29 | C30 | O7 | 168.4° | 10.0° |
| N11 | C29 | C31 | C32 | 62.6° | 71.2° |
| N11 | C29 | C31 | H46 | 57.7° | 48.8° |
| N11 | C29 | C31 | H47 | 177.0° | 168.9° |
| N11 | C29 | C30 | N13 | 8.5° | 170.0° |
| H44 | N11 | C29 | C30 | 85.2° | 61.2° |
| H44 | N11 | C29 | C31 | 41.0° | 179.1° |
| H44 | N11 | C29 | H45 | 157.7° | 58.5° |
| C30 | C29 | C31 | H45 | 117.7° | 120.4° |
| C29 | C30 | O7 | N13 | 176.7° | 180.0° |
| C30 | C29 | C31 | C32 | 172.3° | 169.7° |
| C30 | C29 | C31 | H46 | 67.3° | 70.3° |
| C30 | C29 | C31 | H47 | 52.0° | 49.8° |
| C29 | C30 | N13 | C35 | 173.1° | 179.8° |
| C29 | C30 | N13 | H57 | 6.9° | 0.2° |
| C30 | C29 | N11 | C26 | 94.8° | 118.8° |
| C31 | C29 | C30 | O7 | 67.1° | 129.7° |
| C29 | C31 | C32 | H46 | 120.3° | 120.0° |
| C29 | C31 | C32 | H47 | 120.3° | 119.9° |
| C29 | C31 | H46 | H47 | 119.0° | 120.0° |
| C29 | C31 | C32 | C33 | 164.9° | 176.6° |
| C29 | C31 | C32 | H48 | 44.2° | 56.5° |
| C29 | C31 | C32 | H49 | 74.4° | 63.5° |
| C31 | C29 | N11 | C26 | 139.0° | 0.9° |
| C31 | C29 | C30 | N13 | 116.0° | 50.3° |
| H45 | C29 | C30 | O7 | 50.7° | 109.8° |
| H45 | C29 | C31 | C32 | 54.6° | 49.3° |
| H45 | C29 | C31 | H46 | 174.9° | 169.3° |
| H45 | C29 | C31 | H47 | 65.7° | 70.7° |
| H45 | C29 | N11 | C26 | 22.3° | 121.5° |
| H45 | C29 | C30 | N13 | 126.2° | 70.2° |
| O7 | C30 | N13 | C35 | 10.1° | 0.2° |
| O7 | C30 | N13 | H57 | 169.9° | 179.8° |
| C32 | C31 | H46 | H47 | 119.0° | 120.0° |
| C31 | C32 | C33 | H48 | 120.7° | 120.0° |
| C31 | C32 | C33 | H49 | 120.7° | 119.9° |
| C31 | C32 | H48 | H49 | 117.9° | 120.0° |
| C31 | C32 | C33 | C34 | 60.3° | 180.0° |
| C31 | C32 | C33 | H50 | 179.3° | 59.9° |
| C31 | C32 | C33 | H51 | 60.1° | 60.0° |
| H46 | C31 | C32 | C33 | 74.8° | 63.4° |
| H46 | C31 | C32 | H48 | 164.6° | 176.6° |
| H46 | C31 | C32 | H49 | 45.9° | 56.5° |
| H47 | C31 | C32 | C33 | 44.5° | 56.6° |
| H47 | C31 | C32 | H48 | 76.1° | 63.4° |
| H47 | C31 | C32 | H49 | 165.2° | 176.6° |
| C33 | C32 | H48 | H49 | 117.9° | 120.0° |
| C32 | C33 | C34 | H50 | 120.4° | 120.1° |
| C32 | C33 | C34 | H51 | 120.4° | 120.0° |
| C32 | C33 | H50 | H51 | 118.8° | 120.0° |
| C32 | C33 | C34 | N12 | 53.6° | 180.0° |
| C32 | C33 | C34 | H52 | 174.2° | 60.0° |
| C32 | C33 | C34 | H53 | 67.1° | 60.1° |
| H48 | C32 | C33 | C34 | 60.4° | 60.0° |
| H48 | C32 | C33 | H50 | 60.0° | 180.0° |
| H48 | C32 | C33 | H51 | 179.2° | 60.0° |
| H49 | C32 | C33 | C34 | 179.0° | 60.1° |
| H49 | C32 | C33 | H50 | 58.6° | 60.0° |
| H49 | C32 | C33 | H51 | 60.6° | 180.0° |
| C34 | C33 | H50 | H51 | 118.8° | 120.0° |
| C33 | C34 | N12 | H52 | 120.6° | 120.0° |
| C33 | C34 | N12 | H53 | 120.7° | 119.9° |
| C33 | C34 | H52 | H53 | 117.9° | 120.0° |
| C33 | C34 | N12 | H54 | 180.0° | 180.0° |
| C33 | C34 | N12 | H55 | 60.0° | 60.0° |
| C33 | C34 | N12 | H56 | 60.0° | 60.1° |
| H50 | C33 | C34 | N12 | 66.8° | 59.9° |
| H50 | C33 | C34 | H52 | 53.8° | 179.9° |
| H50 | C33 | C34 | H53 | 172.5° | 60.0° |
| H51 | C33 | C34 | N12 | 173.9° | 60.0° |
| H51 | C33 | C34 | H52 | 65.4° | 60.0° |
| H51 | C33 | C34 | H53 | 53.3° | 180.0° |
| N12 | C34 | H52 | H53 | 117.9° | 120.0° |
| C34 | N12 | H54 | H55 | 120.0° | 120.0° |
| C34 | N12 | H54 | H56 | 120.0° | 119.9° |
| C34 | N12 | H55 | H56 | 120.0° | 120.0° |
| H52 | C34 | N12 | H54 | 59.4° | 60.0° |
| H52 | C34 | N12 | H55 | 179.4° | 180.0° |
| H52 | C34 | N12 | H56 | 60.6° | 60.0° |
| H53 | C34 | N12 | H54 | 59.3° | 60.0° |
| H53 | C34 | N12 | H55 | 60.7° | 59.9° |
| H53 | C34 | N12 | H56 | 179.3° | 180.0° |
| H54 | N12 | H55 | H56 | 119.9° | 120.1° |
| C35 | N13 | H57 | C30 | 180.0° | 180.0° |
| N13 | C35 | C36 | C37 | 121.3° | 119.4° |
| N13 | C35 | C36 | H58 | 120.6° | 120.3° |
| N13 | C35 | C37 | H58 | 121.3° | 119.8° |
| N13 | C35 | C36 | O8 | 150.5° | 86.1° |
| N13 | C35 | C37 | S2 | 57.0° | 170.7° |
| N13 | C35 | C37 | H59 | 64.1° | 69.3° |
| N13 | C35 | C37 | H60 | 178.1° | 50.7° |
| N13 | C35 | C36 | N14 | 30.7° | 93.9° |
| H57 | N13 | C35 | C36 | 57.6° | 167.7° |
| H57 | N13 | C35 | C37 | 61.5° | 72.5° |
| H57 | N13 | C35 | H58 | 177.8° | 47.3° |
| C36 | C35 | C37 | H58 | 118.5° | 120.4° |
| C35 | C36 | O8 | N14 | 178.8° | 179.9° |
| C36 | C35 | C37 | S2 | 177.2° | 50.9° |
| C36 | C35 | C37 | H59 | 56.1° | 170.9° |
| C36 | C35 | C37 | H60 | 61.7° | 69.1° |
| C35 | C36 | N14 | C38 | 161.2° | 180.0° |
| C35 | C36 | N14 | H61 | 18.8° | 0.1° |
| C36 | C35 | N13 | C30 | 122.4° | 12.3° |
| C37 | C35 | C36 | O8 | 29.2° | 33.2° |
| C35 | C37 | S2 | H59 | 121.1° | 120.0° |
| C35 | C37 | S2 | H60 | 121.1° | 120.0° |
| C35 | C37 | H59 | H60 | 116.6° | 120.0° |
| C35 | C37 | S2 | S1 | 70.3° | 171.9° |
| C37 | C35 | N13 | C30 | 118.5° | 107.5° |
| C37 | C35 | C36 | N14 | 152.0° | 146.7° |
| H58 | C35 | C36 | O8 | 89.0° | 153.6° |
| H58 | C35 | C37 | S2 | 64.3° | 69.5° |
| H58 | C35 | C37 | H59 | 174.6° | 50.5° |
| H58 | C35 | C37 | H60 | 56.8° | 170.5° |
| H58 | C35 | N13 | C30 | 2.2° | 132.7° |
| H58 | C35 | C36 | N14 | 89.8° | 26.3° |
| O8 | C36 | N14 | C38 | 20.0° | 0.1° |
| O8 | C36 | N14 | H61 | 160.0° | 180.0° |
| S2 | C37 | H59 | H60 | 116.6° | 119.9° |
| H59 | C37 | S2 | S1 | 168.7° | 68.1° |
| H60 | C37 | S2 | S1 | 50.8° | 51.9° |
| C38 | N14 | H61 | C36 | 180.0° | 179.9° |
| N14 | C38 | C39 | C40 | 127.8° | 120.0° |
| N14 | C38 | C39 | H62 | 117.7° | 120.0° |
| N14 | C38 | C40 | H62 | 116.0° | 120.1° |
| N14 | C38 | C39 | O9 | 135.6° | 0.1° |
| N14 | C38 | C40 | C41 | 131.7° | 65.1° |
| N14 | C38 | C40 | H63 | 10.8° | 54.9° |
| N14 | C38 | C40 | H64 | 107.5° | 175.0° |
| N14 | C38 | C39 | N15 | 59.8° | 180.0° |
| H61 | N14 | C38 | C39 | 99.7° | 95.0° |
| H61 | N14 | C38 | C40 | 27.7° | 24.9° |
| H61 | N14 | C38 | H62 | 143.1° | 145.0° |
| C39 | C38 | C40 | H62 | 114.4° | 120.0° |
| C38 | C39 | O9 | N15 | 164.0° | 179.9° |
| C39 | C38 | C40 | C41 | 98.8° | 175.0° |
| C39 | C38 | C40 | H63 | 140.4° | 65.0° |
| C39 | C38 | C40 | H64 | 22.1° | 55.1° |
| C38 | C39 | N15 | H72 | 164.3° | 0.1° |
| C38 | C39 | N15 | H73 | 15.7° | 180.0° |
| C39 | C38 | N14 | C36 | 80.3° | 85.1° |
| C40 | C38 | C39 | O9 | 96.6° | 120.0° |
| C38 | C40 | C41 | H63 | 120.8° | 120.0° |
| C38 | C40 | C41 | H64 | 120.8° | 120.0° |
| C38 | C40 | H63 | H64 | 117.4° | 120.1° |
| C38 | C40 | C41 | C42 | 4.3° | 175.0° |
| C38 | C40 | C41 | C43 | 119.4° | 65.0° |
| C38 | C40 | C41 | H65 | 122.8° | 55.0° |
| C40 | C38 | N14 | C36 | 152.4° | 155.0° |
| C40 | C38 | C39 | N15 | 68.0° | 60.1° |
| H62 | C38 | C39 | O9 | 17.8° | 120.0° |
| H62 | C38 | C40 | C41 | 15.7° | 55.0° |
| H62 | C38 | C40 | H63 | 105.2° | 175.0° |
| H62 | C38 | C40 | H64 | 136.5° | 64.9° |
| H62 | C38 | N14 | C36 | 36.9° | 34.9° |
| H62 | C38 | C39 | N15 | 177.5° | 59.9° |
| O9 | C39 | N15 | H72 | 0.0° | 180.0° |
| O9 | C39 | N15 | H73 | 180.0° | 0.1° |
| C41 | C40 | H63 | H64 | 117.4° | 120.0° |
| C40 | C41 | C42 | C43 | 125.2° | 120.1° |
| C40 | C41 | C42 | H65 | 118.6° | 120.0° |
| C40 | C41 | C43 | H65 | 117.7° | 120.0° |
| C40 | C41 | C42 | H66 | 180.0° | 60.0° |
| C40 | C41 | C42 | H67 | 60.0° | 180.0° |
| C40 | C41 | C42 | H68 | 60.0° | 60.0° |
| C40 | C41 | C43 | H69 | 180.0° | 60.0° |
| C40 | C41 | C43 | H70 | 60.0° | 60.0° |
| C40 | C41 | C43 | H71 | 60.0° | 180.0° |
| H63 | C40 | C41 | C42 | 125.1° | 55.0° |
| H63 | C40 | C41 | C43 | 1.5° | 175.1° |
| H63 | C40 | C41 | H65 | 116.3° | 65.0° |
| H64 | C40 | C41 | C42 | 116.6° | 65.0° |
| H64 | C40 | C41 | C43 | 119.8° | 55.0° |
| H64 | C40 | C41 | H65 | 2.0° | 175.0° |
| C42 | C41 | C43 | H65 | 116.1° | 120.0° |
| C41 | C42 | H66 | H67 | 120.0° | 120.0° |
| C41 | C42 | H66 | H68 | 120.0° | 120.0° |
| C41 | C42 | H67 | H68 | 120.0° | 120.0° |
| C42 | C41 | C43 | H69 | 53.8° | 60.0° |
| C42 | C41 | C43 | H70 | 66.2° | 180.0° |
| C42 | C41 | C43 | H71 | 173.8° | 60.0° |
| C43 | C41 | C42 | H66 | 54.8° | 60.0° |
| C43 | C41 | C42 | H67 | 174.8° | 60.0° |
| C43 | C41 | C42 | H68 | 65.2° | 180.0° |
| C41 | C43 | H69 | H70 | 120.0° | 120.0° |
| C41 | C43 | H69 | H71 | 120.0° | 120.1° |
| C41 | C43 | H70 | H71 | 120.0° | 120.1° |
| H65 | C41 | C42 | H66 | 61.4° | 180.0° |
| H65 | C41 | C42 | H67 | 58.6° | 60.0° |
| H65 | C41 | C42 | H68 | 178.6° | 60.0° |
| H65 | C41 | C43 | H69 | 62.3° | 180.0° |
| H65 | C41 | C43 | H70 | 177.7° | 60.0° |
| H65 | C41 | C43 | H71 | 57.7° | 60.0° |
| H66 | C42 | H67 | H68 | 120.0° | 120.0° |
| H69 | C43 | H70 | H71 | 120.0° | 120.0° |
| H72 | N15 | H73 | C39 | 179.9° | 179.9° |
