PRD_001021
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C4 | sing | 1.33Å | 1.35Å | Aromatic |
| C1 | N2 | sing | 1.32Å | 1.32Å | Aromatic |
| N2 | C2 | doub | 1.33Å | 1.34Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.39Å | Aromatic |
| C2 | N5 | sing | 1.37Å | 1.33Å | Aromatic |
| C3 | C4 | doub | 1.41Å | 1.40Å | Aromatic |
| C3 | N4 | sing | 1.35Å | 1.34Å | Aromatic |
| C4 | N3 | sing | 1.38Å | 1.42Å | |
| N3 | C8 | sing | 1.47Å | 1.50Å | |
| N3 | C9 | sing | 1.47Å | 1.50Å | |
| N4 | C5 | doub | 1.30Å | 1.33Å | Aromatic |
| C5 | N5 | sing | 1.36Å | 1.34Å | Aromatic |
| C6 | C8 | sing | 1.53Å | 1.54Å | |
| C6 | N6 | sing | 1.47Å | 1.49Å | |
| C7 | C9 | sing | 1.53Å | 1.53Å | |
| C7 | N6 | sing | 1.47Å | 1.48Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| N5 | H3 | sing | 0.97Å | 1.00Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| O1 | C16 | doub | 1.21Å | 1.23Å | |
| O2 | C17 | doub | 1.21Å | 1.23Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | C12 | sing | 1.53Å | 1.54Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | C13 | sing | 1.53Å | 1.53Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | C14 | sing | 1.53Å | 1.53Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | C15 | sing | 1.53Å | 1.54Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | C16 | sing | 1.51Å | 1.53Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| C15 | C17 | sing | 1.51Å | 1.53Å | |
| C15 | H22 | sing | 1.09Å | 1.10Å | |
| C15 | H23 | sing | 1.09Å | 1.10Å | |
| N7 | C18 | sing | 1.47Å | 1.49Å | |
| N7 | H24 | sing | 0.97Å | 1.00Å | |
| C18 | C19 | sing | 1.53Å | 1.55Å | |
| C18 | C23 | sing | 1.51Å | 1.53Å | |
| C18 | H25 | sing | 1.09Å | 1.10Å | |
| C19 | C20 | sing | 1.53Å | 1.54Å | |
| C19 | H26 | sing | 1.09Å | 1.10Å | |
| C19 | H27 | sing | 1.09Å | 1.10Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| C20 | H28 | sing | 1.09Å | 1.10Å | |
| C20 | H29 | sing | 1.09Å | 1.10Å | |
| C21 | N8 | sing | 1.46Å | 1.46Å | |
| C21 | H30 | sing | 1.09Å | 1.10Å | |
| C21 | H31 | sing | 1.09Å | 1.10Å | |
| N8 | C22 | sing | 1.37Å | 1.33Å | |
| N8 | H32 | sing | 0.97Å | 1.00Å | |
| C22 | N9 | sing | 1.33Å | 1.33Å | |
| C22 | N10 | doub | 1.33Å | 1.31Å | |
| N9 | H33 | sing | 0.97Å | 1.00Å | |
| N9 | H34 | sing | 0.97Å | 1.00Å | |
| N10 | H35 | sing | 0.97Å | 1.00Å | |
| N10 | H36 | sing | 0.97Å | 1.00Å | |
| C23 | O3 | doub | 1.21Å | 1.23Å | |
| N11 | C24 | sing | 1.46Å | 1.47Å | |
| N11 | H37 | sing | 0.97Å | 1.00Å | |
| C24 | C25 | sing | 1.53Å | 1.53Å | |
| C24 | C29 | sing | 1.51Å | 1.54Å | |
| C24 | H38 | sing | 1.09Å | 1.10Å | |
| C25 | C26 | sing | 1.53Å | 1.53Å | |
| C25 | H39 | sing | 1.09Å | 1.10Å | |
| C25 | H40 | sing | 1.09Å | 1.10Å | |
| C26 | C27 | sing | 1.53Å | 1.54Å | |
| C26 | H41 | sing | 1.09Å | 1.10Å | |
| C26 | H42 | sing | 1.09Å | 1.10Å | |
| C27 | N12 | sing | 1.46Å | 1.48Å | |
| C27 | H43 | sing | 1.09Å | 1.10Å | |
| C27 | H44 | sing | 1.09Å | 1.10Å | |
| N12 | C28 | sing | 1.37Å | 1.34Å | |
| N12 | H45 | sing | 0.97Å | 1.00Å | |
| C28 | N13 | sing | 1.33Å | 1.34Å | |
| C28 | N14 | doub | 1.33Å | 1.33Å | |
| N13 | H46 | sing | 0.97Å | 1.00Å | |
| N13 | H47 | sing | 0.97Å | 1.00Å | |
| N14 | H48 | sing | 0.97Å | 1.00Å | |
| N14 | H49 | sing | 0.97Å | 1.00Å | |
| C29 | O4 | doub | 1.21Å | 1.23Å | |
| N15 | C30 | sing | 1.46Å | 1.46Å | |
| N15 | H50 | sing | 0.97Å | 1.00Å | |
| C30 | C31 | sing | 1.53Å | 1.54Å | |
| C30 | C35 | sing | 1.51Å | 1.54Å | |
| C30 | H51 | sing | 1.09Å | 1.10Å | |
| C31 | C32 | sing | 1.53Å | 1.54Å | |
| C31 | H52 | sing | 1.09Å | 1.10Å | |
| C31 | H53 | sing | 1.09Å | 1.10Å | |
| C32 | C33 | sing | 1.53Å | 1.53Å | |
| C32 | H54 | sing | 1.09Å | 1.10Å | |
| C32 | H55 | sing | 1.09Å | 1.10Å | |
| C33 | N16 | sing | 1.47Å | 1.48Å | |
| C33 | H56 | sing | 1.09Å | 1.10Å | |
| C33 | H57 | sing | 1.09Å | 1.10Å | |
| N16 | C34 | sing | 1.37Å | 1.34Å | |
| N16 | H58 | sing | 0.97Å | 1.00Å | |
| C34 | N17 | sing | 1.33Å | 1.34Å | |
| C34 | N18 | doub | 1.33Å | 1.33Å | |
| N17 | H59 | sing | 0.97Å | 1.00Å | |
| N17 | H60 | sing | 0.97Å | 1.00Å | |
| N18 | H61 | sing | 0.97Å | 1.00Å | |
| N18 | H62 | sing | 0.97Å | 1.00Å | |
| C35 | O5 | doub | 1.21Å | 1.23Å | |
| N19 | C36 | sing | 1.47Å | 1.47Å | |
| N19 | H63 | sing | 0.97Å | 1.00Å | |
| C36 | C37 | sing | 1.53Å | 1.54Å | |
| C36 | C41 | sing | 1.51Å | 1.54Å | |
| C36 | H64 | sing | 1.09Å | 1.10Å | |
| C37 | C38 | sing | 1.53Å | 1.54Å | |
| C37 | H65 | sing | 1.09Å | 1.10Å | |
| C37 | H66 | sing | 1.09Å | 1.10Å | |
| C38 | C39 | sing | 1.53Å | 1.54Å | |
| C38 | H67 | sing | 1.09Å | 1.10Å | |
| C38 | H68 | sing | 1.09Å | 1.10Å | |
| C39 | N20 | sing | 1.46Å | 1.48Å | |
| C39 | H69 | sing | 1.09Å | 1.10Å | |
| C39 | H70 | sing | 1.09Å | 1.10Å | |
| N20 | C40 | sing | 1.37Å | 1.34Å | |
| N20 | H71 | sing | 0.97Å | 1.00Å | |
| C40 | N21 | sing | 1.33Å | 1.34Å | |
| C40 | N22 | doub | 1.33Å | 1.33Å | |
| N21 | H72 | sing | 0.97Å | 1.00Å | |
| N21 | H73 | sing | 0.97Å | 1.00Å | |
| N22 | H74 | sing | 0.97Å | 1.00Å | |
| N22 | H75 | sing | 0.97Å | 1.00Å | |
| C41 | O6 | doub | 1.21Å | 1.23Å | |
| N23 | C42 | sing | 1.46Å | 1.48Å | |
| N23 | H76 | sing | 0.97Å | 1.00Å | |
| C42 | C43 | sing | 1.53Å | 1.53Å | |
| C42 | C47 | sing | 1.51Å | 1.52Å | |
| C42 | H77 | sing | 1.09Å | 1.10Å | |
| C43 | C44 | sing | 1.53Å | 1.53Å | |
| C43 | H78 | sing | 1.09Å | 1.10Å | |
| C43 | H79 | sing | 1.09Å | 1.10Å | |
| C44 | C45 | sing | 1.53Å | 1.53Å | |
| C44 | H80 | sing | 1.09Å | 1.10Å | |
| C44 | H81 | sing | 1.09Å | 1.10Å | |
| C45 | N24 | sing | 1.46Å | 1.47Å | |
| C45 | H82 | sing | 1.09Å | 1.10Å | |
| C45 | H83 | sing | 1.09Å | 1.10Å | |
| N24 | C46 | sing | 1.37Å | 1.35Å | |
| N24 | H84 | sing | 0.97Å | 1.00Å | |
| C46 | N25 | sing | 1.33Å | 1.34Å | |
| C46 | N26 | doub | 1.33Å | 1.33Å | |
| N25 | H85 | sing | 0.97Å | 1.00Å | |
| N25 | H86 | sing | 0.97Å | 1.00Å | |
| N26 | H87 | sing | 0.97Å | 1.00Å | |
| N26 | H88 | sing | 0.97Å | 1.00Å | |
| C47 | O7 | doub | 1.21Å | 1.24Å | |
| N27 | C48 | sing | 1.47Å | 1.46Å | |
| N27 | H89 | sing | 0.97Å | 1.00Å | |
| C48 | C49 | sing | 1.53Å | 1.54Å | |
| C48 | C53 | sing | 1.51Å | 1.53Å | |
| C48 | H90 | sing | 1.09Å | 1.10Å | |
| C49 | C50 | sing | 1.53Å | 1.55Å | |
| C49 | H91 | sing | 1.09Å | 1.10Å | |
| C49 | H92 | sing | 1.09Å | 1.10Å | |
| C50 | C51 | sing | 1.53Å | 1.54Å | |
| C50 | H93 | sing | 1.09Å | 1.10Å | |
| C50 | H94 | sing | 1.09Å | 1.10Å | |
| C51 | N28 | sing | 1.46Å | 1.47Å | |
| C51 | H95 | sing | 1.09Å | 1.10Å | |
| C51 | H96 | sing | 1.09Å | 1.10Å | |
| N28 | C52 | sing | 1.37Å | 1.33Å | |
| N28 | H97 | sing | 0.97Å | 1.00Å | |
| C52 | N29 | sing | 1.33Å | 1.33Å | |
| C52 | N30 | doub | 1.33Å | 1.35Å | |
| N29 | H98 | sing | 0.97Å | 1.00Å | |
| N29 | H99 | sing | 0.97Å | 1.00Å | |
| N30 | H100 | sing | 0.97Å | 1.00Å | |
| N30 | H101 | sing | 0.97Å | 1.00Å | |
| C53 | O8 | doub | 1.21Å | 1.22Å | |
| N31 | H102 | sing | 0.97Å | 1.00Å | |
| N31 | H103 | sing | 0.97Å | 1.00Å | |
| N6 | C17 | sing | 1.35Å | 1.34Å | |
| C16 | N7 | sing | 1.35Å | 1.34Å | |
| C23 | N11 | sing | 1.35Å | 1.33Å | |
| C29 | N15 | sing | 1.35Å | 1.32Å | |
| C35 | N19 | sing | 1.35Å | 1.33Å | |
| C41 | N23 | sing | 1.35Å | 1.33Å | |
| C47 | N27 | sing | 1.35Å | 1.33Å | |
| C53 | N31 | sing | 1.35Å | 1.34Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C4 | 121.5° | 121.2° |
| N1 | C1 | N2 | 121.6° | 122.5° |
| N1 | C1 | H1 | 119.2° | 118.8° |
| N1 | C4 | C3 | 118.1° | 118.4° |
| N1 | C4 | N3 | 117.7° | 120.8° |
| C1 | N2 | C2 | 120.2° | 120.7° |
| N2 | C1 | H1 | 119.2° | 118.7° |
| N2 | C2 | C3 | 120.2° | 119.1° |
| N2 | C2 | N5 | 132.3° | 135.0° |
| C3 | C2 | N5 | 107.5° | 105.9° |
| C2 | C3 | C4 | 118.4° | 118.2° |
| C2 | C3 | N4 | 106.6° | 107.2° |
| C2 | N5 | C5 | 108.5° | 107.5° |
| C2 | N5 | H3 | 125.7° | 126.2° |
| C4 | C3 | N4 | 135.0° | 134.6° |
| C3 | C4 | N3 | 124.1° | 120.8° |
| C3 | N4 | C5 | 108.7° | 109.4° |
| C4 | N3 | C8 | 116.5° | 111.0° |
| C4 | N3 | C9 | 119.8° | 111.0° |
| C8 | N3 | C9 | 122.7° | 111.2° |
| N3 | C8 | C6 | 113.0° | 109.4° |
| N3 | C8 | H8 | 108.6° | 109.5° |
| N3 | C8 | H9 | 108.6° | 109.4° |
| N3 | C9 | C7 | 113.3° | 109.4° |
| N3 | C9 | H10 | 108.5° | 109.5° |
| N3 | C9 | H11 | 108.5° | 109.6° |
| N4 | C5 | N5 | 108.7° | 109.9° |
| N4 | C5 | H2 | 125.6° | 125.0° |
| N5 | C5 | H2 | 125.7° | 125.1° |
| C5 | N5 | H3 | 125.8° | 126.3° |
| C8 | C6 | N6 | 106.8° | 108.5° |
| C8 | C6 | H4 | 110.1° | 109.7° |
| C8 | C6 | H5 | 110.2° | 109.7° |
| C6 | C8 | H8 | 108.6° | 109.5° |
| C6 | C8 | H9 | 108.6° | 109.5° |
| C6 | N6 | C7 | 118.0° | 118.2° |
| N6 | C6 | H4 | 110.2° | 109.6° |
| N6 | C6 | H5 | 110.1° | 109.6° |
| C6 | N6 | C17 | 120.5° | 120.9° |
| C9 | C7 | N6 | 109.1° | 108.5° |
| C9 | C7 | H6 | 109.6° | 109.6° |
| C9 | C7 | H7 | 109.5° | 109.7° |
| C7 | C9 | H10 | 108.5° | 109.4° |
| C7 | C9 | H11 | 108.5° | 109.5° |
| N6 | C7 | H6 | 109.6° | 109.7° |
| N6 | C7 | H7 | 109.6° | 109.6° |
| C7 | N6 | C17 | 121.5° | 120.9° |
| H4 | C6 | H5 | 109.5° | 109.8° |
| H6 | C7 | H7 | 109.5° | 109.8° |
| H8 | C8 | H9 | 109.4° | 109.5° |
| H10 | C9 | H11 | 109.5° | 109.5° |
| O1 | C16 | C14 | 120.1° | 120.0° |
| O1 | C16 | N7 | 123.4° | 120.0° |
| O2 | C17 | C15 | 119.1° | 120.0° |
| O2 | C17 | N6 | 119.1° | 120.0° |
| C11 | C10 | C12 | 111.8° | 109.5° |
| C11 | C10 | H12 | 108.9° | 109.5° |
| C11 | C10 | H13 | 108.9° | 109.4° |
| C10 | C11 | C13 | 110.6° | 109.5° |
| C10 | C11 | H14 | 109.2° | 109.5° |
| C10 | C11 | H15 | 109.2° | 109.5° |
| C12 | C10 | H12 | 108.9° | 109.5° |
| C12 | C10 | H13 | 108.9° | 109.5° |
| C10 | C12 | C14 | 108.6° | 109.5° |
| C10 | C12 | H16 | 109.7° | 109.4° |
| C10 | C12 | H17 | 109.7° | 109.5° |
| H12 | C10 | H13 | 109.5° | 109.5° |
| C13 | C11 | H14 | 109.2° | 109.4° |
| C13 | C11 | H15 | 109.2° | 109.4° |
| C11 | C13 | C15 | 112.1° | 109.5° |
| C11 | C13 | H18 | 108.8° | 109.5° |
| C11 | C13 | H19 | 108.8° | 109.4° |
| H14 | C11 | H15 | 109.5° | 109.5° |
| C14 | C12 | H16 | 109.7° | 109.5° |
| C14 | C12 | H17 | 109.7° | 109.5° |
| C12 | C14 | C16 | 111.1° | 109.5° |
| C12 | C14 | H20 | 109.0° | 109.5° |
| C12 | C14 | H21 | 109.1° | 109.5° |
| H16 | C12 | H17 | 109.5° | 109.5° |
| C15 | C13 | H18 | 108.8° | 109.5° |
| C15 | C13 | H19 | 108.8° | 109.5° |
| C13 | C15 | C17 | 108.2° | 109.5° |
| C13 | C15 | H22 | 109.8° | 109.4° |
| C13 | C15 | H23 | 109.7° | 109.4° |
| H18 | C13 | H19 | 109.4° | 109.4° |
| C16 | C14 | H20 | 109.0° | 109.5° |
| C16 | C14 | H21 | 109.0° | 109.5° |
| C14 | C16 | N7 | 116.4° | 120.0° |
| H20 | C14 | H21 | 109.5° | 109.4° |
| C17 | C15 | H22 | 109.8° | 109.5° |
| C17 | C15 | H23 | 109.8° | 109.5° |
| C15 | C17 | N6 | 121.8° | 120.0° |
| H22 | C15 | H23 | 109.4° | 109.5° |
| C18 | N7 | H24 | 119.6° | 120.0° |
| N7 | C18 | C19 | 110.5° | 109.5° |
| N7 | C18 | C23 | 110.5° | 109.4° |
| N7 | C18 | H25 | 108.0° | 109.4° |
| C18 | N7 | C16 | 120.9° | 120.0° |
| H24 | N7 | C16 | 119.5° | 120.0° |
| C19 | C18 | C23 | 112.9° | 109.5° |
| C19 | C18 | H25 | 107.3° | 109.5° |
| C18 | C19 | C20 | 112.6° | 109.5° |
| C18 | C19 | H26 | 108.7° | 109.5° |
| C18 | C19 | H27 | 108.7° | 109.5° |
| C23 | C18 | H25 | 107.4° | 109.5° |
| C18 | C23 | O3 | 120.8° | 120.0° |
| C18 | C23 | N11 | 114.6° | 119.9° |
| C20 | C19 | H26 | 108.7° | 109.5° |
| C20 | C19 | H27 | 108.7° | 109.5° |
| C19 | C20 | C21 | 112.2° | 109.5° |
| C19 | C20 | H28 | 108.8° | 109.5° |
| C19 | C20 | H29 | 108.8° | 109.4° |
| H26 | C19 | H27 | 109.5° | 109.4° |
| C21 | C20 | H28 | 108.8° | 109.5° |
| C21 | C20 | H29 | 108.8° | 109.5° |
| C20 | C21 | N8 | 104.0° | 109.4° |
| C20 | C21 | H30 | 110.8° | 109.5° |
| C20 | C21 | H31 | 110.8° | 109.5° |
| H28 | C20 | H29 | 109.5° | 109.5° |
| N8 | C21 | H30 | 110.8° | 109.4° |
| N8 | C21 | H31 | 110.8° | 109.5° |
| C21 | N8 | C22 | 125.1° | 120.0° |
| C21 | N8 | H32 | 117.4° | 120.1° |
| H30 | C21 | H31 | 109.5° | 109.5° |
| C22 | N8 | H32 | 117.4° | 120.0° |
| N8 | C22 | N9 | 125.3° | 120.0° |
| N8 | C22 | N10 | 114.0° | 120.0° |
| N9 | C22 | N10 | 120.6° | 120.0° |
| C22 | N9 | H33 | 120.0° | 120.0° |
| C22 | N9 | H34 | 120.0° | 120.0° |
| C22 | N10 | H35 | 120.0° | 120.0° |
| C22 | N10 | H36 | 120.0° | 120.0° |
| H33 | N9 | H34 | 120.0° | 120.0° |
| H35 | N10 | H36 | 120.0° | 120.0° |
| O3 | C23 | N11 | 124.5° | 120.1° |
| C24 | N11 | H37 | 117.9° | 120.0° |
| N11 | C24 | C25 | 107.4° | 109.5° |
| N11 | C24 | C29 | 107.7° | 109.5° |
| N11 | C24 | H38 | 110.6° | 109.5° |
| C24 | N11 | C23 | 124.3° | 120.0° |
| H37 | N11 | C23 | 117.9° | 120.0° |
| C25 | C24 | C29 | 111.6° | 109.5° |
| C25 | C24 | H38 | 109.8° | 109.4° |
| C24 | C25 | C26 | 114.5° | 109.5° |
| C24 | C25 | H39 | 108.2° | 109.5° |
| C24 | C25 | H40 | 108.2° | 109.4° |
| C29 | C24 | H38 | 109.7° | 109.5° |
| C24 | C29 | O4 | 121.2° | 120.0° |
| C24 | C29 | N15 | 114.9° | 120.0° |
| C26 | C25 | H39 | 108.2° | 109.5° |
| C26 | C25 | H40 | 108.2° | 109.4° |
| C25 | C26 | C27 | 110.4° | 109.5° |
| C25 | C26 | H41 | 109.3° | 109.5° |
| C25 | C26 | H42 | 109.2° | 109.5° |
| H39 | C25 | H40 | 109.5° | 109.5° |
| C27 | C26 | H41 | 109.3° | 109.5° |
| C27 | C26 | H42 | 109.2° | 109.5° |
| C26 | C27 | N12 | 109.9° | 109.5° |
| C26 | C27 | H43 | 109.4° | 109.4° |
| C26 | C27 | H44 | 109.3° | 109.5° |
| H41 | C26 | H42 | 109.5° | 109.4° |
| N12 | C27 | H43 | 109.4° | 109.5° |
| N12 | C27 | H44 | 109.4° | 109.5° |
| C27 | N12 | C28 | 122.4° | 120.0° |
| C27 | N12 | H45 | 118.8° | 120.0° |
| H43 | C27 | H44 | 109.4° | 109.5° |
| C28 | N12 | H45 | 118.8° | 120.0° |
| N12 | C28 | N13 | 121.5° | 120.0° |
| N12 | C28 | N14 | 118.6° | 120.0° |
| N13 | C28 | N14 | 119.8° | 120.0° |
| C28 | N13 | H46 | 120.0° | 120.0° |
| C28 | N13 | H47 | 120.0° | 120.0° |
| C28 | N14 | H48 | 120.0° | 120.0° |
| C28 | N14 | H49 | 120.0° | 120.0° |
| H46 | N13 | H47 | 120.0° | 120.0° |
| H48 | N14 | H49 | 120.0° | 120.0° |
| O4 | C29 | N15 | 123.9° | 120.0° |
| C30 | N15 | H50 | 119.1° | 120.0° |
| N15 | C30 | C31 | 108.9° | 109.5° |
| N15 | C30 | C35 | 113.4° | 109.5° |
| N15 | C30 | H51 | 108.4° | 109.5° |
| C30 | N15 | C29 | 121.7° | 120.0° |
| H50 | N15 | C29 | 119.2° | 120.0° |
| C31 | C30 | C35 | 111.2° | 109.4° |
| C31 | C30 | H51 | 107.4° | 109.5° |
| C30 | C31 | C32 | 112.8° | 109.5° |
| C30 | C31 | H52 | 108.6° | 109.5° |
| C30 | C31 | H53 | 108.6° | 109.5° |
| C35 | C30 | H51 | 107.4° | 109.4° |
| C30 | C35 | O5 | 122.0° | 120.0° |
| C30 | C35 | N19 | 114.0° | 120.0° |
| C32 | C31 | H52 | 108.6° | 109.4° |
| C32 | C31 | H53 | 108.6° | 109.4° |
| C31 | C32 | C33 | 111.7° | 109.5° |
| C31 | C32 | H54 | 108.9° | 109.5° |
| C31 | C32 | H55 | 108.9° | 109.5° |
| H52 | C31 | H53 | 109.5° | 109.5° |
| C33 | C32 | H54 | 108.9° | 109.4° |
| C33 | C32 | H55 | 108.9° | 109.5° |
| C32 | C33 | N16 | 111.0° | 109.5° |
| C32 | C33 | H56 | 109.1° | 109.4° |
| C32 | C33 | H57 | 109.1° | 109.5° |
| H54 | C32 | H55 | 109.5° | 109.5° |
| N16 | C33 | H56 | 109.1° | 109.4° |
| N16 | C33 | H57 | 109.1° | 109.5° |
| C33 | N16 | C34 | 122.1° | 120.0° |
| C33 | N16 | H58 | 119.0° | 120.0° |
| H56 | C33 | H57 | 109.4° | 109.5° |
| C34 | N16 | H58 | 119.0° | 120.0° |
| N16 | C34 | N17 | 122.5° | 120.0° |
| N16 | C34 | N18 | 118.6° | 120.0° |
| N17 | C34 | N18 | 119.0° | 120.0° |
| C34 | N17 | H59 | 120.0° | 120.0° |
| C34 | N17 | H60 | 120.0° | 120.0° |
| C34 | N18 | H61 | 120.0° | 120.0° |
| C34 | N18 | H62 | 120.0° | 120.0° |
| H59 | N17 | H60 | 120.0° | 120.0° |
| H61 | N18 | H62 | 120.0° | 120.0° |
| O5 | C35 | N19 | 124.0° | 120.1° |
| C36 | N19 | H63 | 118.7° | 120.0° |
| N19 | C36 | C37 | 109.8° | 109.5° |
| N19 | C36 | C41 | 102.6° | 109.5° |
| N19 | C36 | H64 | 111.2° | 109.5° |
| C36 | N19 | C35 | 122.6° | 119.9° |
| H63 | N19 | C35 | 118.7° | 120.0° |
| C37 | C36 | C41 | 112.6° | 109.5° |
| C37 | C36 | H64 | 110.3° | 109.5° |
| C36 | C37 | C38 | 113.8° | 109.5° |
| C36 | C37 | H65 | 108.4° | 109.5° |
| C36 | C37 | H66 | 108.4° | 109.4° |
| C41 | C36 | H64 | 110.2° | 109.4° |
| C36 | C41 | O6 | 121.0° | 120.0° |
| C36 | C41 | N23 | 115.5° | 120.0° |
| C38 | C37 | H65 | 108.4° | 109.5° |
| C38 | C37 | H66 | 108.4° | 109.5° |
| C37 | C38 | C39 | 111.0° | 109.5° |
| C37 | C38 | H67 | 109.1° | 109.5° |
| C37 | C38 | H68 | 109.1° | 109.5° |
| H65 | C37 | H66 | 109.5° | 109.5° |
| C39 | C38 | H67 | 109.1° | 109.4° |
| C39 | C38 | H68 | 109.1° | 109.4° |
| C38 | C39 | N20 | 110.4° | 109.5° |
| C38 | C39 | H69 | 109.2° | 109.4° |
| C38 | C39 | H70 | 109.3° | 109.4° |
| H67 | C38 | H68 | 109.5° | 109.5° |
| N20 | C39 | H69 | 109.2° | 109.5° |
| N20 | C39 | H70 | 109.2° | 109.5° |
| C39 | N20 | C40 | 120.5° | 120.0° |
| C39 | N20 | H71 | 119.7° | 120.1° |
| H69 | C39 | H70 | 109.5° | 109.5° |
| C40 | N20 | H71 | 119.7° | 120.0° |
| N20 | C40 | N21 | 121.0° | 120.0° |
| N20 | C40 | N22 | 119.9° | 120.0° |
| N21 | C40 | N22 | 119.1° | 120.0° |
| C40 | N21 | H72 | 120.0° | 120.0° |
| C40 | N21 | H73 | 120.0° | 120.1° |
| C40 | N22 | H74 | 120.0° | 120.0° |
| C40 | N22 | H75 | 120.0° | 120.0° |
| H72 | N21 | H73 | 120.0° | 120.0° |
| H74 | N22 | H75 | 120.0° | 120.0° |
| O6 | C41 | N23 | 123.0° | 120.0° |
| C42 | N23 | H76 | 118.8° | 120.0° |
| N23 | C42 | C43 | 110.9° | 109.5° |
| N23 | C42 | C47 | 109.5° | 109.5° |
| N23 | C42 | H77 | 109.1° | 109.5° |
| C42 | N23 | C41 | 122.3° | 120.0° |
| H76 | N23 | C41 | 118.9° | 120.0° |
| C43 | C42 | C47 | 110.2° | 109.5° |
| C43 | C42 | H77 | 108.5° | 109.4° |
| C42 | C43 | C44 | 109.1° | 109.5° |
| C42 | C43 | H78 | 109.6° | 109.5° |
| C42 | C43 | H79 | 109.5° | 109.5° |
| C47 | C42 | H77 | 108.6° | 109.5° |
| C42 | C47 | O7 | 121.8° | 120.0° |
| C42 | C47 | N27 | 112.7° | 120.0° |
| C44 | C43 | H78 | 109.6° | 109.5° |
| C44 | C43 | H79 | 109.6° | 109.5° |
| C43 | C44 | C45 | 111.8° | 109.5° |
| C43 | C44 | H80 | 108.9° | 109.5° |
| C43 | C44 | H81 | 108.9° | 109.4° |
| H78 | C43 | H79 | 109.5° | 109.5° |
| C45 | C44 | H80 | 108.9° | 109.5° |
| C45 | C44 | H81 | 108.9° | 109.5° |
| C44 | C45 | N24 | 107.9° | 109.5° |
| C44 | C45 | H82 | 109.8° | 109.5° |
| C44 | C45 | H83 | 109.9° | 109.5° |
| H80 | C44 | H81 | 109.5° | 109.5° |
| N24 | C45 | H82 | 109.8° | 109.5° |
| N24 | C45 | H83 | 109.8° | 109.5° |
| C45 | N24 | C46 | 123.1° | 120.0° |
| C45 | N24 | H84 | 118.4° | 120.0° |
| H82 | C45 | H83 | 109.5° | 109.5° |
| C46 | N24 | H84 | 118.5° | 119.9° |
| N24 | C46 | N25 | 122.3° | 120.0° |
| N24 | C46 | N26 | 118.6° | 120.0° |
| N25 | C46 | N26 | 119.2° | 120.0° |
| C46 | N25 | H85 | 120.0° | 120.0° |
| C46 | N25 | H86 | 120.0° | 120.1° |
| C46 | N26 | H87 | 120.0° | 120.0° |
| C46 | N26 | H88 | 120.0° | 120.0° |
| H85 | N25 | H86 | 120.0° | 120.0° |
| H87 | N26 | H88 | 120.0° | 120.0° |
| O7 | C47 | N27 | 125.5° | 120.1° |
| C48 | N27 | H89 | 119.3° | 120.0° |
| N27 | C48 | C49 | 110.4° | 109.4° |
| N27 | C48 | C53 | 106.4° | 109.4° |
| N27 | C48 | H90 | 109.9° | 109.5° |
| C48 | N27 | C47 | 121.5° | 119.9° |
| H89 | N27 | C47 | 119.2° | 120.1° |
| C49 | C48 | C53 | 112.4° | 109.5° |
| C49 | C48 | H90 | 108.8° | 109.5° |
| C48 | C49 | C50 | 111.2° | 109.4° |
| C48 | C49 | H91 | 109.0° | 109.4° |
| C48 | C49 | H92 | 109.1° | 109.5° |
| C53 | C48 | H90 | 108.9° | 109.5° |
| C48 | C53 | O8 | 120.5° | 120.0° |
| C48 | C53 | N31 | 115.5° | 120.0° |
| C50 | C49 | H91 | 109.0° | 109.4° |
| C50 | C49 | H92 | 109.0° | 109.5° |
| C49 | C50 | C51 | 112.6° | 109.5° |
| C49 | C50 | H93 | 108.7° | 109.4° |
| C49 | C50 | H94 | 108.7° | 109.5° |
| H91 | C49 | H92 | 109.5° | 109.5° |
| C51 | C50 | H93 | 108.7° | 109.4° |
| C51 | C50 | H94 | 108.7° | 109.5° |
| C50 | C51 | N28 | 110.3° | 109.5° |
| C50 | C51 | H95 | 109.3° | 109.4° |
| C50 | C51 | H96 | 109.3° | 109.5° |
| H93 | C50 | H94 | 109.5° | 109.5° |
| N28 | C51 | H95 | 109.3° | 109.4° |
| N28 | C51 | H96 | 109.3° | 109.5° |
| C51 | N28 | C52 | 121.6° | 120.0° |
| C51 | N28 | H97 | 119.2° | 120.0° |
| H95 | C51 | H96 | 109.5° | 109.5° |
| C52 | N28 | H97 | 119.2° | 120.0° |
| N28 | C52 | N29 | 118.7° | 120.0° |
| N28 | C52 | N30 | 121.8° | 120.0° |
| N29 | C52 | N30 | 119.5° | 120.0° |
| C52 | N29 | H98 | 120.0° | 120.0° |
| C52 | N29 | H99 | 120.0° | 120.0° |
| C52 | N30 | H100 | 120.0° | 120.0° |
| C52 | N30 | H101 | 120.0° | 120.1° |
| H98 | N29 | H99 | 120.0° | 120.0° |
| H100 | N30 | H101 | 120.0° | 120.0° |
| O8 | C53 | N31 | 124.0° | 119.9° |
| H102 | N31 | H103 | 120.0° | 120.0° |
| H102 | N31 | C53 | 120.0° | 120.0° |
| H103 | N31 | C53 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | N2 | H1 | 180.0° | 180.0° |
| N1 | C1 | N2 | C2 | 0.1° | 0.1° |
| C1 | N1 | C4 | C3 | 1.3° | 0.0° |
| C1 | N1 | C4 | N3 | 179.4° | 180.0° |
| C4 | N1 | C1 | N2 | 0.9° | 0.1° |
| N1 | C4 | C3 | C2 | 0.8° | 0.0° |
| N1 | C4 | C3 | N3 | 178.0° | 180.0° |
| N1 | C4 | C3 | N4 | 179.8° | 180.0° |
| N1 | C4 | N3 | C8 | 0.0° | 0.0° |
| N1 | C4 | N3 | C9 | 168.8° | 124.3° |
| C4 | N1 | C1 | H1 | 179.1° | 180.0° |
| C1 | N2 | C2 | C3 | 0.3° | 0.0° |
| C1 | N2 | C2 | N5 | 179.9° | 179.9° |
| N2 | C2 | C3 | N5 | 179.7° | 180.0° |
| N2 | C2 | C3 | C4 | 0.0° | 0.0° |
| N2 | C2 | C3 | N4 | 179.3° | 180.0° |
| N2 | C2 | N5 | C5 | 179.5° | 180.0° |
| C2 | N2 | C1 | H1 | 179.9° | 180.0° |
| N2 | C2 | N5 | H3 | 0.5° | 0.0° |
| C2 | C3 | C4 | N4 | 179.0° | 180.0° |
| C2 | C3 | C4 | N3 | 178.7° | 180.0° |
| C2 | C3 | N4 | C5 | 0.5° | 0.0° |
| C3 | C2 | N5 | C5 | 0.1° | 0.0° |
| C3 | C2 | N5 | H3 | 179.9° | 180.0° |
| N5 | C2 | C3 | C4 | 179.7° | 180.0° |
| N5 | C2 | C3 | N4 | 0.4° | 0.0° |
| C2 | N5 | C5 | N4 | 0.2° | 0.0° |
| C2 | N5 | C5 | H3 | 180.0° | 180.0° |
| C2 | N5 | C5 | H2 | 179.8° | 180.0° |
| C3 | C4 | N3 | C8 | 178.0° | 180.0° |
| C3 | C4 | N3 | C9 | 9.2° | 55.7° |
| C4 | C3 | N4 | C5 | 179.6° | 180.0° |
| N4 | C3 | C4 | N3 | 2.3° | 0.0° |
| C3 | N4 | C5 | N5 | 0.5° | 0.0° |
| C3 | N4 | C5 | H2 | 179.5° | 180.0° |
| C4 | N3 | C8 | C9 | 168.4° | 124.1° |
| C4 | N3 | C8 | C6 | 158.0° | 172.7° |
| C4 | N3 | C9 | C7 | 161.2° | 172.8° |
| C4 | N3 | C8 | H8 | 81.5° | 67.3° |
| C4 | N3 | C8 | H9 | 37.5° | 52.8° |
| C4 | N3 | C9 | H10 | 40.7° | 52.8° |
| C4 | N3 | C9 | H11 | 78.2° | 67.3° |
| N3 | C8 | C6 | H8 | 120.5° | 120.0° |
| N3 | C8 | C6 | H9 | 120.5° | 119.9° |
| N3 | C8 | C6 | N6 | 44.0° | 53.9° |
| C8 | N3 | C9 | C7 | 30.7° | 63.1° |
| N3 | C8 | C6 | H4 | 163.6° | 173.5° |
| N3 | C8 | C6 | H5 | 75.6° | 65.8° |
| N3 | C8 | H8 | H9 | 118.4° | 120.0° |
| C8 | N3 | C9 | H10 | 151.3° | 177.0° |
| C8 | N3 | C9 | H11 | 89.9° | 56.9° |
| C9 | N3 | C8 | C6 | 33.6° | 63.1° |
| N3 | C9 | C7 | H10 | 120.5° | 120.0° |
| N3 | C9 | C7 | H11 | 120.6° | 120.0° |
| N3 | C9 | C7 | N6 | 39.2° | 53.9° |
| N3 | C9 | C7 | H6 | 80.7° | 65.9° |
| N3 | C9 | C7 | H7 | 159.2° | 173.6° |
| C9 | N3 | C8 | H8 | 87.0° | 56.9° |
| C9 | N3 | C8 | H9 | 154.1° | 176.9° |
| N3 | C9 | H10 | H11 | 118.3° | 120.1° |
| N4 | C5 | N5 | H2 | 180.0° | 180.0° |
| N4 | C5 | N5 | H3 | 179.8° | 180.0° |
| C8 | C6 | N6 | H4 | 119.6° | 119.8° |
| C8 | C6 | N6 | H5 | 119.6° | 119.7° |
| C8 | C6 | N6 | C7 | 62.2° | 51.2° |
| C8 | C6 | H4 | H5 | 121.2° | 120.6° |
| C6 | C8 | H8 | H9 | 118.4° | 120.0° |
| C8 | C6 | N6 | C17 | 115.4° | 128.8° |
| C6 | N6 | C7 | C9 | 60.2° | 51.2° |
| C6 | N6 | C7 | C17 | 177.5° | 180.0° |
| N6 | C6 | H4 | H5 | 121.2° | 120.4° |
| C6 | N6 | C7 | H6 | 59.7° | 68.5° |
| C6 | N6 | C7 | H7 | 179.9° | 170.9° |
| N6 | C6 | C8 | H8 | 76.6° | 66.2° |
| N6 | C6 | C8 | H9 | 164.5° | 173.8° |
| C6 | N6 | C17 | O2 | 2.4° | 0.0° |
| C6 | N6 | C17 | C15 | 179.1° | 180.0° |
| C9 | C7 | N6 | H6 | 120.0° | 119.7° |
| C9 | C7 | N6 | H7 | 119.9° | 119.8° |
| C9 | C7 | H6 | H7 | 120.1° | 120.5° |
| C7 | C9 | H10 | H11 | 118.3° | 120.0° |
| C9 | C7 | N6 | C17 | 117.3° | 128.8° |
| C7 | N6 | C6 | H4 | 178.2° | 170.9° |
| C7 | N6 | C6 | H5 | 57.4° | 68.5° |
| N6 | C7 | H6 | H7 | 120.2° | 120.5° |
| N6 | C7 | C9 | H10 | 159.8° | 173.8° |
| N6 | C7 | C9 | H11 | 81.3° | 66.2° |
| C7 | N6 | C17 | O2 | 179.9° | 180.0° |
| C7 | N6 | C17 | C15 | 1.7° | 0.0° |
| H2 | C5 | N5 | H3 | 0.2° | 0.0° |
| H4 | C6 | C8 | H8 | 43.0° | 53.5° |
| H4 | C6 | C8 | H9 | 75.9° | 66.5° |
| H4 | C6 | N6 | C17 | 4.2° | 9.0° |
| H5 | C6 | C8 | H8 | 163.9° | 174.2° |
| H5 | C6 | C8 | H9 | 44.9° | 54.1° |
| H5 | C6 | N6 | C17 | 125.1° | 111.5° |
| H6 | C7 | C9 | H10 | 39.8° | 54.1° |
| H6 | C7 | C9 | H11 | 158.7° | 174.1° |
| H6 | C7 | N6 | C17 | 122.7° | 111.5° |
| H7 | C7 | C9 | H10 | 80.3° | 66.5° |
| H7 | C7 | C9 | H11 | 38.6° | 53.5° |
| H7 | C7 | N6 | C17 | 2.6° | 9.1° |
| O1 | C16 | C14 | C12 | 47.0° | 0.0° |
| O1 | C16 | C14 | N7 | 178.4° | 180.0° |
| O1 | C16 | C14 | H20 | 167.2° | 120.0° |
| O1 | C16 | C14 | H21 | 73.2° | 120.0° |
| O1 | C16 | N7 | C18 | 2.7° | 0.1° |
| O1 | C16 | N7 | H24 | 177.3° | 180.0° |
| O2 | C17 | C15 | C13 | 7.3° | 0.0° |
| O2 | C17 | C15 | N6 | 178.5° | 180.0° |
| O2 | C17 | C15 | H22 | 127.2° | 120.0° |
| O2 | C17 | C15 | H23 | 112.5° | 119.9° |
| C11 | C10 | C12 | H12 | 120.3° | 120.0° |
| C11 | C10 | C12 | H13 | 120.4° | 120.0° |
| C11 | C10 | H12 | H13 | 118.9° | 119.9° |
| C10 | C11 | C13 | H14 | 120.2° | 120.0° |
| C10 | C11 | C13 | H15 | 120.2° | 120.0° |
| C10 | C11 | H14 | H15 | 119.4° | 120.0° |
| C11 | C10 | C12 | C14 | 179.8° | 180.0° |
| C11 | C10 | C12 | H16 | 59.9° | 60.0° |
| C11 | C10 | C12 | H17 | 60.4° | 60.0° |
| C10 | C11 | C13 | C15 | 70.1° | NaN° |
| C10 | C11 | C13 | H18 | 50.3° | 60.0° |
| C10 | C11 | C13 | H19 | 169.5° | 60.0° |
| C12 | C10 | H12 | H13 | 118.9° | 120.1° |
| C12 | C10 | C11 | C13 | 166.1° | 180.0° |
| C12 | C10 | C11 | H14 | 45.9° | 60.0° |
| C12 | C10 | C11 | H15 | 73.7° | 60.1° |
| C10 | C12 | C14 | H16 | 119.9° | 119.9° |
| C10 | C12 | C14 | H17 | 119.9° | 120.0° |
| C10 | C12 | H16 | H17 | 120.4° | 120.0° |
| C10 | C12 | C14 | C16 | 85.7° | 180.0° |
| C10 | C12 | C14 | H20 | 34.6° | 60.0° |
| C10 | C12 | C14 | H21 | 154.1° | 59.9° |
| H12 | C10 | C11 | C13 | 45.8° | 60.0° |
| H12 | C10 | C11 | H14 | 74.4° | 60.0° |
| H12 | C10 | C11 | H15 | 166.0° | 179.9° |
| H12 | C10 | C12 | C14 | 59.9° | 60.0° |
| H12 | C10 | C12 | H16 | 179.8° | 180.0° |
| H12 | C10 | C12 | H17 | 60.0° | 60.0° |
| H13 | C10 | C11 | C13 | 73.5° | 60.0° |
| H13 | C10 | C11 | H14 | 166.3° | 179.9° |
| H13 | C10 | C11 | H15 | 46.6° | 60.0° |
| H13 | C10 | C12 | C14 | 59.4° | 60.0° |
| H13 | C10 | C12 | H16 | 60.4° | 60.0° |
| H13 | C10 | C12 | H17 | 179.3° | 180.0° |
| C13 | C11 | H14 | H15 | 119.5° | 119.9° |
| C11 | C13 | C15 | H18 | 120.4° | 120.0° |
| C11 | C13 | C15 | H19 | 120.4° | 120.0° |
| C11 | C13 | H18 | H19 | 118.8° | 119.9° |
| C11 | C13 | C15 | C17 | 154.1° | 180.0° |
| C11 | C13 | C15 | H22 | 34.3° | 60.0° |
| C11 | C13 | C15 | H23 | 86.1° | 60.0° |
| H14 | C11 | C13 | C15 | 169.7° | 60.0° |
| H14 | C11 | C13 | H18 | 69.9° | 180.0° |
| H14 | C11 | C13 | H19 | 49.3° | 60.0° |
| H15 | C11 | C13 | C15 | 50.0° | 60.0° |
| H15 | C11 | C13 | H18 | 170.5° | 60.0° |
| H15 | C11 | C13 | H19 | 70.4° | 180.0° |
| C14 | C12 | H16 | H17 | 120.4° | 120.0° |
| C12 | C14 | C16 | H20 | 120.2° | 120.0° |
| C12 | C14 | C16 | H21 | 120.3° | 120.0° |
| C12 | C14 | H20 | H21 | 119.2° | 119.9° |
| C12 | C14 | C16 | N7 | 131.4° | 180.0° |
| H16 | C12 | C14 | C16 | 154.5° | 60.1° |
| H16 | C12 | C14 | H20 | 85.3° | 179.9° |
| H16 | C12 | C14 | H21 | 34.2° | 60.0° |
| H17 | C12 | C14 | C16 | 34.2° | 60.0° |
| H17 | C12 | C14 | H20 | 154.4° | 60.0° |
| H17 | C12 | C14 | H21 | 86.0° | 179.9° |
| C15 | C13 | H18 | H19 | 118.8° | 120.0° |
| C13 | C15 | C17 | H22 | 119.8° | 119.9° |
| C13 | C15 | C17 | H23 | 119.8° | 120.0° |
| C13 | C15 | H22 | H23 | 120.5° | 120.0° |
| C13 | C15 | C17 | N6 | 174.2° | 180.0° |
| H18 | C13 | C15 | C17 | 85.5° | 60.0° |
| H18 | C13 | C15 | H22 | 154.7° | 180.0° |
| H18 | C13 | C15 | H23 | 34.4° | 60.0° |
| H19 | C13 | C15 | C17 | 33.7° | 60.0° |
| H19 | C13 | C15 | H22 | 86.1° | 60.0° |
| H19 | C13 | C15 | H23 | 153.5° | 180.0° |
| C16 | C14 | H20 | H21 | 119.2° | 120.1° |
| C14 | C16 | N7 | C18 | 179.0° | 180.0° |
| C14 | C16 | N7 | H24 | 1.0° | 0.0° |
| H20 | C14 | C16 | N7 | 11.1° | 60.0° |
| H21 | C14 | C16 | N7 | 108.4° | 60.0° |
| C17 | C15 | H22 | H23 | 120.6° | 120.1° |
| H22 | C15 | C17 | N6 | 54.4° | 60.1° |
| H23 | C15 | C17 | N6 | 66.0° | 60.0° |
| C18 | N7 | H24 | C16 | 180.0° | 180.0° |
| N7 | C18 | C19 | C23 | 124.3° | 120.0° |
| N7 | C18 | C19 | H25 | 117.5° | 120.0° |
| N7 | C18 | C23 | H25 | 117.6° | 119.9° |
| N7 | C18 | C19 | C20 | 133.5° | 64.9° |
| N7 | C18 | C19 | H26 | 13.0° | 175.0° |
| N7 | C18 | C19 | H27 | 106.1° | 55.1° |
| N7 | C18 | C23 | O3 | 26.7° | 0.0° |
| N7 | C18 | C23 | N11 | 150.2° | 180.0° |
| H24 | N7 | C18 | C19 | 15.7° | 95.0° |
| H24 | N7 | C18 | C23 | 110.0° | 25.0° |
| H24 | N7 | C18 | H25 | 132.7° | 145.0° |
| C19 | C18 | C23 | H25 | 118.1° | 120.0° |
| C18 | C19 | C20 | H26 | 120.5° | 120.1° |
| C18 | C19 | C20 | H27 | 120.5° | 120.0° |
| C18 | C19 | H26 | H27 | 118.6° | 119.9° |
| C18 | C19 | C20 | C21 | 179.5° | 180.0° |
| C18 | C19 | C20 | H28 | 59.1° | 60.0° |
| C18 | C19 | C20 | H29 | 60.1° | 60.0° |
| C19 | C18 | C23 | O3 | 97.7° | 120.0° |
| C19 | C18 | N7 | C16 | 164.3° | 85.0° |
| C19 | C18 | C23 | N11 | 85.5° | 60.0° |
| C23 | C18 | C19 | C20 | 9.1° | 175.0° |
| C23 | C18 | C19 | H26 | 111.4° | 55.0° |
| C23 | C18 | C19 | H27 | 129.6° | 65.0° |
| C18 | C23 | O3 | N11 | 176.5° | 180.0° |
| C18 | C23 | N11 | C24 | 178.3° | 179.9° |
| C18 | C23 | N11 | H37 | 1.7° | 0.0° |
| C23 | C18 | N7 | C16 | 70.0° | 155.0° |
| H25 | C18 | C19 | C20 | 109.0° | 55.0° |
| H25 | C18 | C19 | H26 | 130.5° | 65.1° |
| H25 | C18 | C19 | H27 | 11.4° | 175.0° |
| H25 | C18 | C23 | O3 | 144.3° | 119.9° |
| H25 | C18 | N7 | C16 | 47.3° | 35.0° |
| H25 | C18 | C23 | N11 | 32.6° | 60.0° |
| C20 | C19 | H26 | H27 | 118.6° | 120.0° |
| C19 | C20 | C21 | H28 | 120.4° | 120.0° |
| C19 | C20 | C21 | H29 | 120.4° | 119.9° |
| C19 | C20 | H28 | H29 | 118.7° | 120.0° |
| C19 | C20 | C21 | N8 | 52.3° | 180.0° |
| C19 | C20 | C21 | H30 | 66.9° | 60.0° |
| C19 | C20 | C21 | H31 | 171.4° | 60.1° |
| H26 | C19 | C20 | C21 | 60.0° | 59.9° |
| H26 | C19 | C20 | H28 | 179.5° | 179.9° |
| H26 | C19 | C20 | H29 | 60.4° | 60.0° |
| H27 | C19 | C20 | C21 | 59.0° | 60.0° |
| H27 | C19 | C20 | H28 | 61.4° | 60.0° |
| H27 | C19 | C20 | H29 | 179.4° | 180.0° |
| C21 | C20 | H28 | H29 | 118.8° | 120.0° |
| C20 | C21 | N8 | H30 | 119.1° | 120.0° |
| C20 | C21 | N8 | H31 | 119.1° | 120.0° |
| C20 | C21 | H30 | H31 | 122.5° | 120.0° |
| C20 | C21 | N8 | C22 | 121.7° | 180.0° |
| C20 | C21 | N8 | H32 | 58.4° | 0.0° |
| H28 | C20 | C21 | N8 | 172.7° | 60.0° |
| H28 | C20 | C21 | H30 | 53.5° | 180.0° |
| H28 | C20 | C21 | H31 | 68.2° | 60.0° |
| H29 | C20 | C21 | N8 | 68.1° | 60.0° |
| H29 | C20 | C21 | H30 | 172.7° | 59.9° |
| H29 | C20 | C21 | H31 | 51.0° | 180.0° |
| N8 | C21 | H30 | H31 | 122.5° | 120.0° |
| C21 | N8 | C22 | H32 | 180.0° | 180.0° |
| C21 | N8 | C22 | N9 | 5.2° | 0.0° |
| C21 | N8 | C22 | N10 | 177.4° | 180.0° |
| H30 | C21 | N8 | C22 | 119.2° | 60.0° |
| H30 | C21 | N8 | H32 | 60.8° | 120.0° |
| H31 | C21 | N8 | C22 | 2.5° | 60.0° |
| H31 | C21 | N8 | H32 | 177.5° | 120.0° |
| N8 | C22 | N9 | N10 | 177.3° | 180.0° |
| N8 | C22 | N9 | H33 | 177.3° | 0.0° |
| N8 | C22 | N9 | H34 | 2.7° | 180.0° |
| N8 | C22 | N10 | H35 | 177.5° | 0.1° |
| N8 | C22 | N10 | H36 | 2.4° | 180.0° |
| H32 | N8 | C22 | N9 | 174.8° | 180.0° |
| H32 | N8 | C22 | N10 | 2.6° | 0.0° |
| C22 | N9 | H33 | H34 | 180.0° | 180.0° |
| N9 | C22 | N10 | H35 | 0.0° | 180.0° |
| N9 | C22 | N10 | H36 | 180.0° | 0.0° |
| N10 | C22 | N9 | H33 | 0.0° | 180.0° |
| N10 | C22 | N9 | H34 | 180.0° | 0.0° |
| C22 | N10 | H35 | H36 | 180.0° | 179.9° |
| O3 | C23 | N11 | C24 | 5.0° | 0.1° |
| O3 | C23 | N11 | H37 | 175.0° | 180.0° |
| C24 | N11 | H37 | C23 | 180.0° | 179.9° |
| N11 | C24 | C25 | C29 | 117.8° | 120.0° |
| N11 | C24 | C25 | H38 | 120.4° | 120.1° |
| N11 | C24 | C29 | H38 | 120.5° | 120.1° |
| N11 | C24 | C25 | C26 | 155.7° | 65.0° |
| N11 | C24 | C25 | H39 | 34.9° | 175.0° |
| N11 | C24 | C25 | H40 | 83.6° | 54.9° |
| N11 | C24 | C29 | O4 | 47.6° | 0.1° |
| N11 | C24 | C29 | N15 | 130.7° | 180.0° |
| H37 | N11 | C24 | C25 | 0.1° | 95.1° |
| H37 | N11 | C24 | C29 | 120.4° | 24.9° |
| H37 | N11 | C24 | H38 | 119.7° | 144.9° |
| C25 | C24 | C29 | H38 | 121.9° | 119.9° |
| C24 | C25 | C26 | H39 | 120.8° | 120.1° |
| C24 | C25 | C26 | H40 | 120.7° | 119.9° |
| C24 | C25 | H39 | H40 | 117.7° | 120.0° |
| C24 | C25 | C26 | C27 | 174.4° | 179.9° |
| C24 | C25 | C26 | H41 | 65.5° | 59.9° |
| C24 | C25 | C26 | H42 | 54.3° | 60.0° |
| C25 | C24 | C29 | O4 | 70.1° | 120.0° |
| C25 | C24 | N11 | C23 | 179.9° | 85.0° |
| C25 | C24 | C29 | N15 | 111.7° | 60.0° |
| C29 | C24 | C25 | C26 | 37.9° | 175.0° |
| C29 | C24 | C25 | H39 | 82.9° | 55.0° |
| C29 | C24 | C25 | H40 | 158.6° | 65.1° |
| C24 | C29 | O4 | N15 | 178.1° | 180.0° |
| C24 | C29 | N15 | C30 | 176.4° | 180.0° |
| C24 | C29 | N15 | H50 | 3.6° | 0.0° |
| C29 | C24 | N11 | C23 | 59.6° | 155.0° |
| H38 | C24 | C25 | C26 | 83.9° | 55.1° |
| H38 | C24 | C25 | H39 | 155.3° | 65.0° |
| H38 | C24 | C25 | H40 | 36.8° | 175.0° |
| H38 | C24 | C29 | O4 | 168.0° | 120.0° |
| H38 | C24 | N11 | C23 | 60.3° | 35.0° |
| H38 | C24 | C29 | N15 | 10.2° | 60.0° |
| C26 | C25 | H39 | H40 | 117.7° | 120.0° |
| C25 | C26 | C27 | H41 | 120.1° | 120.0° |
| C25 | C26 | C27 | H42 | 120.1° | 120.0° |
| C25 | C26 | H41 | H42 | 119.6° | 120.0° |
| C25 | C26 | C27 | N12 | 61.8° | 180.0° |
| C25 | C26 | C27 | H43 | 58.3° | 60.0° |
| C25 | C26 | C27 | H44 | 178.1° | 60.0° |
| H39 | C25 | C26 | C27 | 53.6° | 60.0° |
| H39 | C25 | C26 | H41 | 173.8° | NaN° |
| H39 | C25 | C26 | H42 | 66.5° | 60.0° |
| H40 | C25 | C26 | C27 | 64.9° | 60.0° |
| H40 | C25 | C26 | H41 | 55.3° | 60.0° |
| H40 | C25 | C26 | H42 | 175.0° | 180.0° |
| C27 | C26 | H41 | H42 | 119.6° | 120.0° |
| C26 | C27 | N12 | H43 | 120.1° | 119.9° |
| C26 | C27 | N12 | H44 | 120.1° | 120.0° |
| C26 | C27 | H43 | H44 | 119.7° | 120.0° |
| C26 | C27 | N12 | C28 | 144.1° | 179.9° |
| C26 | C27 | N12 | H45 | 35.9° | 0.0° |
| H41 | C26 | C27 | N12 | 178.0° | 60.0° |
| H41 | C26 | C27 | H43 | 61.9° | 180.0° |
| H41 | C26 | C27 | H44 | 58.0° | 60.0° |
| H42 | C26 | C27 | N12 | 58.3° | 60.0° |
| H42 | C26 | C27 | H43 | 178.4° | 60.0° |
| H42 | C26 | C27 | H44 | 61.8° | 180.0° |
| N12 | C27 | H43 | H44 | 119.8° | 120.0° |
| C27 | N12 | C28 | H45 | 180.0° | 180.0° |
| C27 | N12 | C28 | N13 | 0.2° | 0.0° |
| C27 | N12 | C28 | N14 | 179.4° | 180.0° |
| H43 | C27 | N12 | C28 | 95.8° | 60.0° |
| H43 | C27 | N12 | H45 | 84.2° | 119.9° |
| H44 | C27 | N12 | C28 | 24.0° | 60.0° |
| H44 | C27 | N12 | H45 | 155.9° | 120.0° |
| N12 | C28 | N13 | N14 | 179.6° | 179.9° |
| N12 | C28 | N13 | H46 | 179.6° | 0.1° |
| N12 | C28 | N13 | H47 | 0.4° | 180.0° |
| N12 | C28 | N14 | H48 | 179.7° | 0.1° |
| N12 | C28 | N14 | H49 | 0.4° | 180.0° |
| H45 | N12 | C28 | N13 | 179.8° | 180.0° |
| H45 | N12 | C28 | N14 | 0.6° | 0.1° |
| C28 | N13 | H46 | H47 | 179.9° | 179.9° |
| N13 | C28 | N14 | H48 | 0.0° | 180.0° |
| N13 | C28 | N14 | H49 | 180.0° | 0.1° |
| N14 | C28 | N13 | H46 | 0.0° | 180.0° |
| N14 | C28 | N13 | H47 | 180.0° | 0.1° |
| C28 | N14 | H48 | H49 | 179.9° | 179.9° |
| O4 | C29 | N15 | C30 | 1.7° | 0.0° |
| O4 | C29 | N15 | H50 | 178.3° | 180.0° |
| C30 | N15 | H50 | C29 | 180.0° | 180.0° |
| N15 | C30 | C31 | C35 | 125.7° | 120.0° |
| N15 | C30 | C31 | H51 | 117.1° | 120.0° |
| N15 | C30 | C35 | H51 | 119.7° | 120.0° |
| N15 | C30 | C31 | C32 | 172.3° | 65.0° |
| N15 | C30 | C31 | H52 | 67.2° | 175.1° |
| N15 | C30 | C31 | H53 | 51.9° | 54.9° |
| N15 | C30 | C35 | O5 | 62.6° | 0.1° |
| N15 | C30 | C35 | N19 | 119.1° | 180.0° |
| H50 | N15 | C30 | C31 | 25.8° | 95.0° |
| H50 | N15 | C30 | C35 | 98.5° | 25.0° |
| H50 | N15 | C30 | H51 | 142.3° | 145.0° |
| C31 | C30 | C35 | H51 | 117.2° | 120.0° |
| C30 | C31 | C32 | H52 | 120.5° | 120.0° |
| C30 | C31 | C32 | H53 | 120.5° | 120.0° |
| C30 | C31 | H52 | H53 | 118.5° | 120.1° |
| C30 | C31 | C32 | C33 | 67.4° | 180.0° |
| C30 | C31 | C32 | H54 | 52.9° | 60.0° |
| C30 | C31 | C32 | H55 | 172.2° | 60.0° |
| C31 | C30 | C35 | O5 | 60.5° | 119.9° |
| C31 | C30 | N15 | C29 | 154.2° | 85.0° |
| C31 | C30 | C35 | N19 | 117.8° | 60.0° |
| C35 | C30 | C31 | C32 | 62.0° | 175.0° |
| C35 | C30 | C31 | H52 | 58.5° | 55.0° |
| C35 | C30 | C31 | H53 | 177.5° | 65.1° |
| C30 | C35 | O5 | N19 | 178.1° | 179.9° |
| C30 | C35 | N19 | C36 | 172.9° | 180.0° |
| C30 | C35 | N19 | H63 | 7.1° | 0.1° |
| C35 | C30 | N15 | C29 | 81.5° | 155.0° |
| H51 | C30 | C31 | C32 | 55.2° | 55.0° |
| H51 | C30 | C31 | H52 | 175.7° | 64.9° |
| H51 | C30 | C31 | H53 | 65.3° | 175.0° |
| H51 | C30 | C35 | O5 | 177.7° | 120.1° |
| H51 | C30 | N15 | C29 | 37.7° | 35.0° |
| H51 | C30 | C35 | N19 | 0.6° | 60.0° |
| C32 | C31 | H52 | H53 | 118.5° | 119.9° |
| C31 | C32 | C33 | H54 | 120.3° | 120.0° |
| C31 | C32 | C33 | H55 | 120.3° | 120.0° |
| C31 | C32 | H54 | H55 | 118.9° | 120.0° |
| C31 | C32 | C33 | N16 | 113.6° | 180.0° |
| C31 | C32 | C33 | H56 | 6.7° | 60.0° |
| C31 | C32 | C33 | H57 | 126.2° | 60.0° |
| H52 | C31 | C32 | C33 | 172.1° | 60.0° |
| H52 | C31 | C32 | H54 | 67.6° | 180.0° |
| H52 | C31 | C32 | H55 | 51.7° | 60.0° |
| H53 | C31 | C32 | C33 | 53.1° | 60.0° |
| H53 | C31 | C32 | H54 | 173.4° | 60.0° |
| H53 | C31 | C32 | H55 | 67.3° | 180.0° |
| C33 | C32 | H54 | H55 | 119.0° | 120.0° |
| C32 | C33 | N16 | H56 | 120.2° | 119.9° |
| C32 | C33 | N16 | H57 | 120.2° | 120.0° |
| C32 | C33 | H56 | H57 | 119.3° | 120.0° |
| C32 | C33 | N16 | C34 | 106.1° | 180.0° |
| C32 | C33 | N16 | H58 | 73.9° | 0.1° |
| H54 | C32 | C33 | N16 | 126.1° | 60.0° |
| H54 | C32 | C33 | H56 | 113.6° | 180.0° |
| H54 | C32 | C33 | H57 | 5.9° | 60.0° |
| H55 | C32 | C33 | N16 | 6.8° | 60.0° |
| H55 | C32 | C33 | H56 | 127.0° | 60.0° |
| H55 | C32 | C33 | H57 | 113.5° | 180.0° |
| N16 | C33 | H56 | H57 | 119.3° | 120.0° |
| C33 | N16 | C34 | H58 | 180.0° | 179.9° |
| C33 | N16 | C34 | N17 | 1.8° | 0.1° |
| C33 | N16 | C34 | N18 | 178.7° | 180.0° |
| H56 | C33 | N16 | C34 | 14.1° | 60.1° |
| H56 | C33 | N16 | H58 | 165.9° | 120.0° |
| H57 | C33 | N16 | C34 | 133.6° | 60.0° |
| H57 | C33 | N16 | H58 | 46.4° | 120.0° |
| N16 | C34 | N17 | N18 | 179.5° | 179.9° |
| N16 | C34 | N17 | H59 | 179.5° | 0.1° |
| N16 | C34 | N17 | H60 | 0.5° | 179.9° |
| N16 | C34 | N18 | H61 | 179.6° | 0.1° |
| N16 | C34 | N18 | H62 | 0.4° | 180.0° |
| H58 | N16 | C34 | N17 | 178.2° | 180.0° |
| H58 | N16 | C34 | N18 | 1.3° | 0.1° |
| C34 | N17 | H59 | H60 | 180.0° | 180.0° |
| N17 | C34 | N18 | H61 | 0.0° | 180.0° |
| N17 | C34 | N18 | H62 | 180.0° | 0.1° |
| N18 | C34 | N17 | H59 | 0.0° | 180.0° |
| N18 | C34 | N17 | H60 | 180.0° | 0.0° |
| C34 | N18 | H61 | H62 | 180.0° | 180.0° |
| O5 | C35 | N19 | C36 | 5.3° | 0.1° |
| O5 | C35 | N19 | H63 | 174.7° | 180.0° |
| C36 | N19 | H63 | C35 | 180.0° | 179.9° |
| N19 | C36 | C37 | C41 | 113.6° | 120.0° |
| N19 | C36 | C37 | H64 | 122.9° | 120.0° |
| N19 | C36 | C41 | H64 | 118.5° | 120.0° |
| N19 | C36 | C37 | C38 | 166.6° | 65.0° |
| N19 | C36 | C37 | H65 | 46.0° | 175.0° |
| N19 | C36 | C37 | H66 | 72.8° | 55.0° |
| N19 | C36 | C41 | O6 | 58.2° | 0.0° |
| N19 | C36 | C41 | N23 | 114.0° | 180.0° |
| H63 | N19 | C36 | C37 | 16.6° | 95.0° |
| H63 | N19 | C36 | C41 | 103.3° | 25.0° |
| H63 | N19 | C36 | H64 | 138.9° | 145.0° |
| C37 | C36 | C41 | H64 | 123.6° | 120.0° |
| C36 | C37 | C38 | H65 | 120.6° | 120.0° |
| C36 | C37 | C38 | H66 | 120.6° | 120.0° |
| C36 | C37 | H65 | H66 | 118.0° | 120.0° |
| C36 | C37 | C38 | C39 | 177.5° | 180.0° |
| C36 | C37 | C38 | H67 | 62.2° | 60.0° |
| C36 | C37 | C38 | H68 | 57.3° | 60.0° |
| C37 | C36 | C41 | O6 | 59.8° | 120.0° |
| C37 | C36 | N19 | C35 | 163.4° | 85.0° |
| C37 | C36 | C41 | N23 | 128.1° | 60.0° |
| C41 | C36 | C37 | C38 | 53.0° | 175.0° |
| C41 | C36 | C37 | H65 | 67.6° | 55.0° |
| C41 | C36 | C37 | H66 | 173.6° | 65.0° |
| C36 | C41 | O6 | N23 | 171.5° | 180.0° |
| C36 | C41 | N23 | C42 | 176.8° | 180.0° |
| C36 | C41 | N23 | H76 | 3.1° | 0.0° |
| C41 | C36 | N19 | C35 | 76.7° | 155.0° |
| H64 | C36 | C37 | C38 | 70.5° | 55.0° |
| H64 | C36 | C37 | H65 | 168.8° | 65.0° |
| H64 | C36 | C37 | H66 | 50.1° | 175.0° |
| H64 | C36 | C41 | O6 | 176.7° | 120.0° |
| H64 | C36 | N19 | C35 | 41.1° | 35.1° |
| H64 | C36 | C41 | N23 | 4.6° | 60.0° |
| C38 | C37 | H65 | H66 | 118.1° | 120.0° |
| C37 | C38 | C39 | H67 | 120.2° | 120.1° |
| C37 | C38 | C39 | H68 | 120.2° | 120.0° |
| C37 | C38 | H67 | H68 | 119.3° | 120.0° |
| C37 | C38 | C39 | N20 | 170.8° | 180.0° |
| C37 | C38 | C39 | H69 | 50.7° | 59.9° |
| C37 | C38 | C39 | H70 | 69.0° | 60.0° |
| H65 | C37 | C38 | C39 | 56.9° | 60.0° |
| H65 | C37 | C38 | H67 | 177.2° | 180.0° |
| H65 | C37 | C38 | H68 | 63.3° | 60.0° |
| H66 | C37 | C38 | C39 | 61.8° | 60.0° |
| H66 | C37 | C38 | H67 | 58.4° | 60.0° |
| H66 | C37 | C38 | H68 | 178.0° | 180.0° |
| C39 | C38 | H67 | H68 | 119.3° | 119.9° |
| C38 | C39 | N20 | H69 | 120.1° | 120.0° |
| C38 | C39 | N20 | H70 | 120.2° | 120.0° |
| C38 | C39 | H69 | H70 | 119.6° | 119.9° |
| C38 | C39 | N20 | C40 | 88.9° | 180.0° |
| C38 | C39 | N20 | H71 | 91.1° | 0.1° |
| H67 | C38 | C39 | N20 | 68.9° | 59.9° |
| H67 | C38 | C39 | H69 | 170.9° | 180.0° |
| H67 | C38 | C39 | H70 | 51.2° | 60.1° |
| H68 | C38 | C39 | N20 | 50.6° | 60.0° |
| H68 | C38 | C39 | H69 | 69.5° | 60.0° |
| H68 | C38 | C39 | H70 | 170.7° | 180.0° |
| N20 | C39 | H69 | H70 | 119.6° | 120.0° |
| C39 | N20 | C40 | H71 | 180.0° | 179.9° |
| C39 | N20 | C40 | N21 | 0.3° | 0.0° |
| C39 | N20 | C40 | N22 | 179.6° | 180.0° |
| H69 | C39 | N20 | C40 | 151.0° | 60.0° |
| H69 | C39 | N20 | H71 | 29.0° | 119.9° |
| H70 | C39 | N20 | C40 | 31.3° | 60.1° |
| H70 | C39 | N20 | H71 | 148.7° | 120.0° |
| N20 | C40 | N21 | N22 | 179.9° | 180.0° |
| N20 | C40 | N21 | H72 | 179.9° | 0.0° |
| N20 | C40 | N21 | H73 | 0.1° | 179.9° |
| N20 | C40 | N22 | H74 | 179.8° | 180.0° |
| N20 | C40 | N22 | H75 | 0.2° | 0.1° |
| H71 | N20 | C40 | N21 | 179.7° | 180.0° |
| H71 | N20 | C40 | N22 | 0.4° | 0.1° |
| C40 | N21 | H72 | H73 | 180.0° | 179.9° |
| N21 | C40 | N22 | H74 | 0.0° | 0.0° |
| N21 | C40 | N22 | H75 | 180.0° | 180.0° |
| N22 | C40 | N21 | H72 | 0.0° | 179.9° |
| N22 | C40 | N21 | H73 | 180.0° | 0.0° |
| C40 | N22 | H74 | H75 | 180.0° | 179.9° |
| O6 | C41 | N23 | C42 | 4.9° | 0.1° |
| O6 | C41 | N23 | H76 | 175.1° | 180.0° |
| C42 | N23 | H76 | C41 | 180.0° | 179.9° |
| N23 | C42 | C43 | C47 | 121.4° | 120.0° |
| N23 | C42 | C43 | H77 | 119.8° | 120.0° |
| N23 | C42 | C47 | H77 | 119.1° | 120.0° |
| N23 | C42 | C43 | C44 | 52.6° | 65.0° |
| N23 | C42 | C43 | H78 | 172.6° | 175.0° |
| N23 | C42 | C43 | H79 | 67.3° | 55.0° |
| N23 | C42 | C47 | O7 | 69.4° | 0.0° |
| N23 | C42 | C47 | N27 | 109.6° | 179.9° |
| H76 | N23 | C42 | C43 | 30.6° | 95.0° |
| H76 | N23 | C42 | C47 | 91.2° | 25.0° |
| H76 | N23 | C42 | H77 | 150.0° | 145.0° |
| C43 | C42 | C47 | H77 | 118.7° | 119.9° |
| C42 | C43 | C44 | H78 | 120.0° | 120.0° |
| C42 | C43 | C44 | H79 | 119.9° | 120.0° |
| C42 | C43 | H78 | H79 | 120.2° | 120.0° |
| C42 | C43 | C44 | C45 | 104.6° | 180.0° |
| C42 | C43 | C44 | H80 | 135.0° | 60.0° |
| C42 | C43 | C44 | H81 | 15.7° | 60.0° |
| C43 | C42 | C47 | O7 | 52.8° | 120.1° |
| C43 | C42 | N23 | C41 | 149.4° | 85.0° |
| C43 | C42 | C47 | N27 | 128.1° | 60.0° |
| C47 | C42 | C43 | C44 | 174.0° | 175.0° |
| C47 | C42 | C43 | H78 | 66.0° | 55.0° |
| C47 | C42 | C43 | H79 | 54.1° | 65.0° |
| C42 | C47 | O7 | N27 | 178.9° | 179.9° |
| C42 | C47 | N27 | C48 | 179.9° | 180.0° |
| C42 | C47 | N27 | H89 | 0.1° | 0.0° |
| C47 | C42 | N23 | C41 | 88.8° | 155.0° |
| H77 | C42 | C43 | C44 | 67.2° | 55.1° |
| H77 | C42 | C43 | H78 | 52.7° | 65.0° |
| H77 | C42 | C43 | H79 | 172.9° | 175.1° |
| H77 | C42 | C47 | O7 | 171.5° | 120.0° |
| H77 | C42 | N23 | C41 | 29.9° | 35.0° |
| H77 | C42 | C47 | N27 | 9.5° | 59.9° |
| C44 | C43 | H78 | H79 | 120.2° | 120.0° |
| C43 | C44 | C45 | H80 | 120.4° | 120.0° |
| C43 | C44 | C45 | H81 | 120.4° | 119.9° |
| C43 | C44 | H80 | H81 | 119.0° | 120.0° |
| C43 | C44 | C45 | N24 | 165.7° | 180.0° |
| C43 | C44 | C45 | H82 | 74.6° | 60.0° |
| C43 | C44 | C45 | H83 | 46.0° | 60.0° |
| H78 | C43 | C44 | C45 | 15.4° | 60.0° |
| H78 | C43 | C44 | H80 | 105.0° | 180.0° |
| H78 | C43 | C44 | H81 | 135.7° | 60.0° |
| H79 | C43 | C44 | C45 | 135.5° | 60.0° |
| H79 | C43 | C44 | H80 | 15.1° | 60.0° |
| H79 | C43 | C44 | H81 | 104.2° | 180.0° |
| C45 | C44 | H80 | H81 | 118.9° | 120.0° |
| C44 | C45 | N24 | H82 | 119.7° | 120.0° |
| C44 | C45 | N24 | H83 | 119.8° | 120.0° |
| C44 | C45 | H82 | H83 | 120.8° | 120.0° |
| C44 | C45 | N24 | C46 | 65.5° | 180.0° |
| C44 | C45 | N24 | H84 | 114.5° | 0.1° |
| H80 | C44 | C45 | N24 | 45.3° | 60.0° |
| H80 | C44 | C45 | H82 | 165.0° | 180.0° |
| H80 | C44 | C45 | H83 | 74.4° | 60.0° |
| H81 | C44 | C45 | N24 | 74.0° | 60.0° |
| H81 | C44 | C45 | H82 | 45.8° | 59.9° |
| H81 | C44 | C45 | H83 | 166.3° | 179.9° |
| N24 | C45 | H82 | H83 | 120.7° | 120.0° |
| C45 | N24 | C46 | H84 | 180.0° | 179.9° |
| C45 | N24 | C46 | N25 | 1.9° | 0.0° |
| C45 | N24 | C46 | N26 | 178.8° | 180.0° |
| H82 | C45 | N24 | C46 | 174.8° | 60.0° |
| H82 | C45 | N24 | H84 | 5.2° | 119.9° |
| H83 | C45 | N24 | C46 | 54.3° | 60.0° |
| H83 | C45 | N24 | H84 | 125.7° | 120.0° |
| N24 | C46 | N25 | N26 | 179.3° | 179.9° |
| N24 | C46 | N25 | H85 | 179.3° | 0.1° |
| N24 | C46 | N25 | H86 | 0.7° | 180.0° |
| N24 | C46 | N26 | H87 | 179.3° | 180.0° |
| N24 | C46 | N26 | H88 | 0.7° | 0.0° |
| H84 | N24 | C46 | N25 | 178.1° | 180.0° |
| H84 | N24 | C46 | N26 | 1.2° | 0.1° |
| C46 | N25 | H85 | H86 | 180.0° | 179.9° |
| N25 | C46 | N26 | H87 | 0.0° | 0.1° |
| N25 | C46 | N26 | H88 | 180.0° | 180.0° |
| N26 | C46 | N25 | H85 | 0.0° | 180.0° |
| N26 | C46 | N25 | H86 | 180.0° | 0.0° |
| C46 | N26 | H87 | H88 | 180.0° | 180.0° |
| O7 | C47 | N27 | C48 | 0.9° | 0.0° |
| O7 | C47 | N27 | H89 | 179.1° | 180.0° |
| C48 | N27 | H89 | C47 | 180.0° | 180.0° |
| N27 | C48 | C49 | C53 | 118.6° | 119.9° |
| N27 | C48 | C49 | H90 | 120.6° | 120.0° |
| N27 | C48 | C53 | H90 | 118.4° | 120.0° |
| N27 | C48 | C49 | C50 | 51.5° | 65.1° |
| N27 | C48 | C49 | H91 | 171.8° | 175.0° |
| N27 | C48 | C49 | H92 | 68.7° | 55.0° |
| N27 | C48 | C53 | O8 | 177.3° | 0.0° |
| N27 | C48 | C53 | N31 | 2.9° | 180.0° |
| H89 | N27 | C48 | C49 | 37.6° | 25.0° |
| H89 | N27 | C48 | C53 | 84.6° | 95.0° |
| H89 | N27 | C48 | H90 | 157.6° | 145.0° |
| C49 | C48 | C53 | H90 | 120.7° | 120.1° |
| C48 | C49 | C50 | H91 | 120.2° | 119.9° |
| C48 | C49 | C50 | H92 | 120.3° | 120.0° |
| C48 | C49 | H91 | H92 | 119.2° | 120.0° |
| C48 | C49 | C50 | C51 | 166.5° | 180.0° |
| C48 | C49 | C50 | H93 | 73.1° | 60.1° |
| C48 | C49 | C50 | H94 | 46.0° | 60.0° |
| C49 | C48 | C53 | O8 | 56.4° | 120.0° |
| C49 | C48 | N27 | C47 | 142.4° | 155.0° |
| C49 | C48 | C53 | N31 | 123.8° | 60.1° |
| C53 | C48 | C49 | C50 | 170.1° | 175.0° |
| C53 | C48 | C49 | H91 | 69.6° | 55.1° |
| C53 | C48 | C49 | H92 | 49.9° | 64.9° |
| C48 | C53 | O8 | N31 | 179.8° | 180.0° |
| C48 | C53 | N31 | H102 | 179.8° | 0.0° |
| C48 | C53 | N31 | H103 | 0.2° | 180.0° |
| C53 | C48 | N27 | C47 | 95.4° | 85.0° |
| H90 | C48 | C49 | C50 | 69.1° | 54.9° |
| H90 | C48 | C49 | H91 | 51.1° | 65.0° |
| H90 | C48 | C49 | H92 | 170.6° | 175.0° |
| H90 | C48 | C53 | O8 | 64.3° | 120.0° |
| H90 | C48 | N27 | C47 | 22.4° | 35.0° |
| H90 | C48 | C53 | N31 | 115.5° | 60.0° |
| C50 | C49 | H91 | H92 | 119.2° | 120.1° |
| C49 | C50 | C51 | H93 | 120.4° | 119.9° |
| C49 | C50 | C51 | H94 | 120.5° | 120.1° |
| C49 | C50 | H93 | H94 | 118.6° | 120.1° |
| C49 | C50 | C51 | N28 | 66.5° | 180.0° |
| C49 | C50 | C51 | H95 | 173.4° | 60.1° |
| C49 | C50 | C51 | H96 | 53.6° | 59.9° |
| H91 | C49 | C50 | C51 | 46.3° | 60.1° |
| H91 | C49 | C50 | H93 | 166.7° | 180.0° |
| H91 | C49 | C50 | H94 | 74.2° | 60.0° |
| H92 | C49 | C50 | C51 | 73.2° | 60.0° |
| H92 | C49 | C50 | H93 | 47.2° | 60.0° |
| H92 | C49 | C50 | H94 | 166.3° | 180.0° |
| C51 | C50 | H93 | H94 | 118.6° | 120.0° |
| C50 | C51 | N28 | H95 | 120.1° | 119.9° |
| C50 | C51 | N28 | H96 | 120.1° | 120.1° |
| C50 | C51 | H95 | H96 | 119.6° | 120.0° |
| C50 | C51 | N28 | C52 | 121.3° | 180.0° |
| C50 | C51 | N28 | H97 | 58.7° | 0.1° |
| H93 | C50 | C51 | N28 | 54.0° | 60.1° |
| H93 | C50 | C51 | H95 | 66.2° | 180.0° |
| H93 | C50 | C51 | H96 | 174.1° | 60.0° |
| H94 | C50 | C51 | N28 | 173.1° | 59.9° |
| H94 | C50 | C51 | H95 | 53.0° | 60.0° |
| H94 | C50 | C51 | H96 | 66.8° | 180.0° |
| N28 | C51 | H95 | H96 | 119.6° | 120.0° |
| C51 | N28 | C52 | H97 | 180.0° | 179.9° |
| C51 | N28 | C52 | N29 | 179.5° | 0.1° |
| C51 | N28 | C52 | N30 | 1.9° | 180.0° |
| H95 | C51 | N28 | C52 | 118.6° | 60.1° |
| H95 | C51 | N28 | H97 | 61.4° | 120.0° |
| H96 | C51 | N28 | C52 | 1.2° | 59.9° |
| H96 | C51 | N28 | H97 | 178.8° | 120.0° |
| N28 | C52 | N29 | N30 | 177.7° | 179.9° |
| N28 | C52 | N29 | H98 | 177.7° | 0.1° |
| N28 | C52 | N29 | H99 | 2.3° | 180.0° |
| N28 | C52 | N30 | H100 | 177.7° | 180.0° |
| N28 | C52 | N30 | H101 | 2.4° | 0.1° |
| H97 | N28 | C52 | N29 | 0.5° | 180.0° |
| H97 | N28 | C52 | N30 | 178.2° | 0.1° |
| C52 | N29 | H98 | H99 | 180.0° | 179.9° |
| N29 | C52 | N30 | H100 | 0.0° | 0.1° |
| N29 | C52 | N30 | H101 | 180.0° | 180.0° |
| N30 | C52 | N29 | H98 | 0.0° | 180.0° |
| N30 | C52 | N29 | H99 | 180.0° | 0.1° |
| C52 | N30 | H100 | H101 | 179.9° | 179.9° |
| O8 | C53 | N31 | H102 | 0.0° | 180.0° |
| O8 | C53 | N31 | H103 | 180.0° | 0.0° |
| H102 | N31 | H103 | C53 | 180.0° | 180.0° |
