A1LYO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C30 | N13 | sing | 1.47Å | 1.49Å | |
| N13 | C29 | sing | 1.36Å | 1.36Å | Aromatic |
| N13 | C31 | sing | 1.38Å | 1.40Å | Aromatic |
| C29 | C27 | doub | 1.37Å | 1.38Å | Aromatic |
| C27 | C28 | sing | 1.39Å | 1.40Å | Aromatic |
| C27 | N14 | sing | 1.42Å | 1.41Å | |
| C28 | C31 | doub | 1.38Å | 1.39Å | Aromatic |
| C31 | C26 | sing | 1.45Å | 1.48Å | |
| C26 | O5 | doub | 1.22Å | 1.25Å | |
| C26 | N12 | sing | 1.34Å | 1.35Å | |
| N12 | C51 | sing | 1.48Å | 1.45Å | |
| C51 | C50 | sing | 1.53Å | 1.52Å | |
| C50 | C49 | sing | 1.53Å | 1.52Å | |
| C49 | N23 | sing | 1.47Å | 1.49Å | |
| C49 | C22 | sing | 1.51Å | 1.50Å | |
| C22 | O4 | doub | 1.21Å | 1.25Å | |
| C22 | N10 | sing | 1.35Å | 1.36Å | |
| N10 | C19 | sing | 1.40Å | 1.42Å | |
| C19 | N9 | sing | 1.32Å | 1.37Å | Aromatic |
| C19 | C20 | doub | 1.37Å | 1.36Å | Aromatic |
| N9 | C18 | doub | 1.33Å | 1.35Å | Aromatic |
| C20 | N8 | sing | 1.36Å | 1.35Å | Aromatic |
| N8 | C21 | sing | 1.47Å | 1.50Å | |
| N8 | C18 | sing | 1.36Å | 1.36Å | Aromatic |
| C18 | C17 | sing | 1.48Å | 1.47Å | |
| C17 | O3 | doub | 1.22Å | 1.24Å | |
| C17 | N7 | sing | 1.36Å | 1.36Å | |
| N7 | C13 | sing | 1.42Å | 1.42Å | |
| C13 | C90 | sing | 1.39Å | 1.41Å | Aromatic |
| C13 | C14 | doub | 1.36Å | 1.38Å | Aromatic |
| C90 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | N5 | sing | 1.37Å | 1.36Å | Aromatic |
| N5 | C15 | sing | 1.47Å | 1.48Å | |
| N5 | C16 | sing | 1.37Å | 1.38Å | Aromatic |
| C16 | C12 | sing | 1.46Å | 1.47Å | |
| C12 | O2 | doub | 1.22Å | 1.24Å | |
| C12 | N86 | sing | 1.35Å | 1.35Å | |
| N86 | C87 | sing | 1.48Å | 1.45Å | |
| C87 | C88 | sing | 1.53Å | 1.53Å | |
| C88 | C89 | sing | 1.51Å | 1.51Å | |
| C89 | O90 | doub | 1.21Å | 1.25Å | |
| C89 | N4 | sing | 1.34Å | 1.36Å | |
| N4 | C7 | sing | 1.41Å | 1.42Å | |
| C7 | N91 | sing | 1.33Å | 1.36Å | Aromatic |
| C7 | C8 | doub | 1.37Å | 1.36Å | Aromatic |
| N91 | C10 | doub | 1.32Å | 1.35Å | Aromatic |
| C8 | N3 | sing | 1.37Å | 1.35Å | Aromatic |
| N3 | C9 | sing | 1.47Å | 1.50Å | |
| N3 | C10 | sing | 1.36Å | 1.36Å | Aromatic |
| C10 | C6 | sing | 1.48Å | 1.47Å | |
| C6 | O1 | doub | 1.22Å | 1.23Å | |
| C6 | N2 | sing | 1.36Å | 1.35Å | |
| N2 | C1 | sing | 1.42Å | 1.41Å | |
| C1 | C2 | sing | 1.39Å | 1.41Å | Aromatic |
| C1 | C3 | doub | 1.36Å | 1.37Å | Aromatic |
| C2 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | N1 | sing | 1.36Å | 1.36Å | Aromatic |
| N1 | C4 | sing | 1.47Å | 1.48Å | |
| N1 | C5 | sing | 1.37Å | 1.39Å | Aromatic |
| C5 | C | sing | 1.46Å | 1.47Å | |
| C | O | doub | 1.22Å | 1.24Å | |
| C | N | sing | 1.35Å | 1.34Å | |
| N | C25 | sing | 1.47Å | 1.44Å | |
| C25 | C24 | sing | 1.53Å | 1.52Å | |
| C24 | C23 | sing | 1.53Å | 1.52Å | |
| C23 | N11 | sing | 1.47Å | 1.49Å | |
| C23 | C48 | sing | 1.51Å | 1.50Å | |
| C48 | O9 | doub | 1.21Å | 1.25Å | |
| C48 | N22 | sing | 1.35Å | 1.36Å | |
| N22 | C45 | sing | 1.40Å | 1.42Å | |
| C45 | N21 | sing | 1.32Å | 1.37Å | Aromatic |
| C45 | C46 | doub | 1.37Å | 1.36Å | Aromatic |
| N21 | C44 | doub | 1.33Å | 1.36Å | Aromatic |
| C46 | N20 | sing | 1.36Å | 1.35Å | Aromatic |
| N20 | C47 | sing | 1.47Å | 1.51Å | |
| N20 | C44 | sing | 1.36Å | 1.36Å | Aromatic |
| C44 | C43 | sing | 1.48Å | 1.47Å | |
| C43 | O8 | doub | 1.22Å | 1.25Å | |
| C43 | N19 | sing | 1.36Å | 1.37Å | |
| N19 | C39 | sing | 1.42Å | 1.42Å | |
| C39 | C95 | sing | 1.39Å | 1.41Å | Aromatic |
| C39 | C40 | doub | 1.36Å | 1.39Å | Aromatic |
| C95 | C42 | doub | 1.39Å | 1.40Å | Aromatic |
| C40 | N17 | sing | 1.37Å | 1.36Å | Aromatic |
| N17 | C41 | sing | 1.47Å | 1.48Å | |
| N17 | C42 | sing | 1.37Å | 1.38Å | Aromatic |
| C42 | C38 | sing | 1.46Å | 1.47Å | |
| C38 | O7 | doub | 1.23Å | 1.24Å | |
| C38 | N81 | sing | 1.35Å | 1.35Å | |
| N81 | C82 | sing | 1.48Å | 1.45Å | |
| C82 | C83 | sing | 1.52Å | 1.52Å | |
| C83 | C84 | sing | 1.51Å | 1.51Å | |
| C84 | O85 | doub | 1.21Å | 1.23Å | |
| C84 | N16 | sing | 1.36Å | 1.35Å | |
| N16 | C34 | sing | 1.42Å | 1.41Å | |
| C34 | N90 | sing | 1.33Å | 1.36Å | Aromatic |
| C34 | C35 | doub | 1.36Å | 1.36Å | Aromatic |
| N90 | C37 | doub | 1.32Å | 1.35Å | Aromatic |
| C35 | N15 | sing | 1.37Å | 1.35Å | Aromatic |
| N15 | C36 | sing | 1.47Å | 1.50Å | |
| N15 | C37 | sing | 1.36Å | 1.36Å | Aromatic |
| C37 | C32 | sing | 1.48Å | 1.48Å | |
| C32 | O6 | doub | 1.22Å | 1.25Å | |
| C32 | N14 | sing | 1.37Å | 1.36Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| N | H6 | sing | 0.97Å | 1.00Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H15 | sing | 1.09Å | 1.10Å | |
| C24 | H16 | sing | 1.09Å | 1.10Å | |
| C24 | H17 | sing | 1.09Å | 1.10Å | |
| C25 | H18 | sing | 1.09Å | 1.10Å | |
| C25 | H19 | sing | 1.09Å | 1.10Å | |
| C28 | H20 | sing | 1.08Å | 1.08Å | |
| C29 | H21 | sing | 1.08Å | 1.08Å | |
| C30 | H22 | sing | 1.09Å | 1.10Å | |
| C30 | H23 | sing | 1.09Å | 1.10Å | |
| C30 | H24 | sing | 1.09Å | 1.10Å | |
| C35 | H25 | sing | 1.08Å | 1.08Å | |
| C36 | H26 | sing | 1.09Å | 1.10Å | |
| C36 | H27 | sing | 1.09Å | 1.10Å | |
| C36 | H28 | sing | 1.09Å | 1.10Å | |
| C40 | H29 | sing | 1.08Å | 1.08Å | |
| C41 | H30 | sing | 1.09Å | 1.10Å | |
| C41 | H31 | sing | 1.09Å | 1.10Å | |
| C41 | H32 | sing | 1.09Å | 1.10Å | |
| C46 | H33 | sing | 1.08Å | 1.08Å | |
| C47 | H34 | sing | 1.09Å | 1.10Å | |
| C47 | H35 | sing | 1.09Å | 1.10Å | |
| C47 | H36 | sing | 1.09Å | 1.10Å | |
| C49 | H37 | sing | 1.09Å | 1.10Å | |
| C50 | H38 | sing | 1.09Å | 1.10Å | |
| C50 | H39 | sing | 1.09Å | 1.10Å | |
| C51 | H40 | sing | 1.09Å | 1.10Å | |
| C51 | H41 | sing | 1.09Å | 1.10Å | |
| C8 | H42 | sing | 1.08Å | 1.08Å | |
| C82 | H43 | sing | 1.09Å | 1.10Å | |
| C82 | H44 | sing | 1.09Å | 1.10Å | |
| C83 | H45 | sing | 1.09Å | 1.10Å | |
| C83 | H46 | sing | 1.09Å | 1.10Å | |
| C87 | H47 | sing | 1.09Å | 1.10Å | |
| C87 | H48 | sing | 1.09Å | 1.10Å | |
| C88 | H49 | sing | 1.09Å | 1.10Å | |
| C88 | H50 | sing | 1.09Å | 1.10Å | |
| C9 | H51 | sing | 1.09Å | 1.10Å | |
| C9 | H52 | sing | 1.09Å | 1.10Å | |
| C9 | H53 | sing | 1.09Å | 1.10Å | |
| C90 | H54 | sing | 1.08Å | 1.08Å | |
| C95 | H55 | sing | 1.08Å | 1.08Å | |
| N10 | H56 | sing | 0.97Å | 1.00Å | |
| N11 | H57 | sing | 1.01Å | 1.00Å | |
| N11 | H58 | sing | 1.01Å | 1.00Å | |
| N12 | H60 | sing | 0.97Å | 1.00Å | |
| N14 | H61 | sing | 0.97Å | 1.00Å | |
| N16 | H62 | sing | 0.97Å | 1.00Å | |
| N19 | H63 | sing | 0.97Å | 1.00Å | |
| N2 | H64 | sing | 0.97Å | 1.00Å | |
| N22 | H65 | sing | 0.97Å | 1.00Å | |
| N23 | H66 | sing | 1.01Å | 1.00Å | |
| N23 | H67 | sing | 1.01Å | 1.00Å | |
| N4 | H69 | sing | 0.97Å | 1.00Å | |
| N7 | H70 | sing | 0.98Å | 1.00Å | |
| N81 | H71 | sing | 0.97Å | 1.00Å | |
| N86 | H72 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C30 | N13 | C29 | 122.0° | 124.1° |
| C30 | N13 | C31 | 129.3° | 127.2° |
| N13 | C30 | H22 | 109.5° | 109.4° |
| N13 | C30 | H23 | 109.5° | 109.5° |
| N13 | C30 | H24 | 109.5° | 109.5° |
| C29 | N13 | C31 | 108.8° | 108.7° |
| N13 | C29 | C27 | 108.9° | 108.7° |
| N13 | C29 | H21 | 125.6° | 125.9° |
| N13 | C31 | C28 | 107.0° | 107.0° |
| N13 | C31 | C26 | 125.3° | 126.1° |
| C29 | C27 | C28 | 107.4° | 107.5° |
| C29 | C27 | N14 | 128.5° | 123.7° |
| C27 | C29 | H21 | 125.6° | 125.4° |
| C28 | C27 | N14 | 123.3° | 128.8° |
| C27 | C28 | C31 | 108.0° | 108.0° |
| C27 | C28 | H20 | 126.0° | 127.1° |
| C27 | N14 | C32 | 124.4° | 119.9° |
| C27 | N14 | H61 | 117.8° | 119.1° |
| C28 | C31 | C26 | 127.5° | 126.9° |
| C31 | C28 | H20 | 126.0° | 124.8° |
| C31 | C26 | O5 | 122.1° | 115.4° |
| C31 | C26 | N12 | 116.3° | 128.5° |
| O5 | C26 | N12 | 121.5° | 116.0° |
| C26 | N12 | C51 | 127.2° | 116.9° |
| C26 | N12 | H60 | 116.4° | 122.3° |
| N12 | C51 | C50 | 113.7° | 111.7° |
| N12 | C51 | H40 | 108.4° | 108.6° |
| N12 | C51 | H41 | 108.4° | 109.9° |
| C51 | N12 | H60 | 116.4° | 120.7° |
| C51 | C50 | C49 | 113.9° | 108.1° |
| C51 | C50 | H38 | 108.4° | 109.8° |
| C51 | C50 | H39 | 108.4° | 109.6° |
| C50 | C51 | H40 | 108.4° | 108.7° |
| C50 | C51 | H41 | 108.4° | 109.2° |
| C50 | C49 | N23 | 108.3° | 108.8° |
| C50 | C49 | C22 | 114.8° | 112.1° |
| C50 | C49 | H37 | 108.1° | 109.1° |
| C49 | C50 | H38 | 108.3° | 110.0° |
| C49 | C50 | H39 | 108.4° | 109.6° |
| N23 | C49 | C22 | 108.7° | 109.0° |
| N23 | C49 | H37 | 108.4° | 108.9° |
| C49 | N23 | H66 | 109.5° | 111.0° |
| C49 | N23 | H67 | 109.5° | 111.0° |
| C49 | C22 | O4 | 119.4° | 121.6° |
| C49 | C22 | N10 | 117.2° | 116.8° |
| C22 | C49 | H37 | 108.3° | 108.8° |
| O4 | C22 | N10 | 123.3° | 121.6° |
| C22 | N10 | C19 | 123.7° | 123.4° |
| C22 | N10 | H56 | 118.1° | 118.4° |
| N10 | C19 | N9 | 119.0° | 129.5° |
| N10 | C19 | C20 | 128.9° | 122.5° |
| C19 | N10 | H56 | 118.2° | 118.2° |
| N9 | C19 | C20 | 110.9° | 108.0° |
| C19 | N9 | C18 | 104.2° | 109.8° |
| C19 | C20 | N8 | 106.6° | 106.9° |
| C19 | C20 | H11 | 126.7° | 126.8° |
| N9 | C18 | N8 | 110.7° | 108.0° |
| N9 | C18 | C17 | 125.1° | 123.8° |
| C20 | N8 | C21 | 122.5° | 124.2° |
| C20 | N8 | C18 | 107.6° | 107.4° |
| N8 | C20 | H11 | 126.7° | 126.3° |
| C21 | N8 | C18 | 129.9° | 128.5° |
| N8 | C21 | H12 | 109.5° | 109.5° |
| N8 | C21 | H13 | 109.5° | 109.5° |
| N8 | C21 | H14 | 109.5° | 109.5° |
| N8 | C18 | C17 | 124.1° | 128.2° |
| C18 | C17 | O3 | 120.7° | 118.7° |
| C18 | C17 | N7 | 117.3° | 120.8° |
| O3 | C17 | N7 | 122.0° | 120.5° |
| C17 | N7 | C13 | 123.2° | 119.5° |
| C17 | N7 | H70 | 118.4° | 121.6° |
| N7 | C13 | C90 | 125.4° | 127.2° |
| N7 | C13 | C14 | 127.8° | 125.2° |
| C13 | N7 | H70 | 118.4° | 118.9° |
| C90 | C13 | C14 | 106.7° | 107.6° |
| C13 | C90 | C16 | 107.6° | 107.5° |
| C13 | C90 | H54 | 126.2° | 127.6° |
| C13 | C14 | N5 | 109.3° | 108.7° |
| C13 | C14 | H7 | 125.4° | 125.5° |
| C90 | C16 | N5 | 107.4° | 107.1° |
| C90 | C16 | C12 | 130.0° | 122.6° |
| C16 | C90 | H54 | 126.2° | 124.9° |
| C14 | N5 | C15 | 122.5° | 123.6° |
| C14 | N5 | C16 | 109.1° | 108.9° |
| N5 | C14 | H7 | 125.4° | 125.8° |
| C15 | N5 | C16 | 128.4° | 127.4° |
| N5 | C15 | H8 | 109.5° | 109.4° |
| N5 | C15 | H9 | 109.5° | 109.5° |
| N5 | C15 | H10 | 109.5° | 109.5° |
| N5 | C16 | C12 | 122.3° | 130.3° |
| C16 | C12 | O2 | 120.2° | 117.1° |
| C16 | C12 | N86 | 118.5° | 125.6° |
| O2 | C12 | N86 | 121.3° | 117.3° |
| C12 | N86 | C87 | 121.6° | 115.5° |
| C12 | N86 | H72 | 119.2° | 123.9° |
| N86 | C87 | C88 | 107.9° | 110.5° |
| N86 | C87 | H47 | 109.9° | 109.3° |
| N86 | C87 | H48 | 109.9° | 109.1° |
| C87 | N86 | H72 | 119.2° | 120.6° |
| C87 | C88 | C89 | 111.8° | 110.0° |
| C88 | C87 | H47 | 109.9° | 109.2° |
| C88 | C87 | H48 | 109.9° | 109.2° |
| C87 | C88 | H49 | 108.9° | 109.5° |
| C87 | C88 | H50 | 108.9° | 109.3° |
| C88 | C89 | O90 | 120.5° | 119.2° |
| C88 | C89 | N4 | 116.9° | 121.3° |
| C89 | C88 | H49 | 108.9° | 109.4° |
| C89 | C88 | H50 | 108.9° | 109.2° |
| O90 | C89 | N4 | 122.6° | 119.5° |
| C89 | N4 | C7 | 124.9° | 122.1° |
| C89 | N4 | H69 | 117.6° | 119.0° |
| N4 | C7 | N91 | 118.6° | 127.8° |
| N4 | C7 | C8 | 130.5° | 124.2° |
| C7 | N4 | H69 | 117.5° | 118.9° |
| N91 | C7 | C8 | 110.8° | 108.0° |
| C7 | N91 | C10 | 104.5° | 109.6° |
| C7 | C8 | N3 | 106.3° | 106.9° |
| C7 | C8 | H42 | 126.9° | 126.9° |
| N91 | C10 | N3 | 110.9° | 108.2° |
| N91 | C10 | C6 | 124.6° | 124.1° |
| C8 | N3 | C9 | 123.7° | 124.5° |
| C8 | N3 | C10 | 107.4° | 107.3° |
| N3 | C8 | H42 | 126.8° | 126.2° |
| C9 | N3 | C10 | 128.9° | 128.2° |
| N3 | C9 | H51 | 109.5° | 109.5° |
| N3 | C9 | H52 | 109.5° | 109.4° |
| N3 | C9 | H53 | 109.5° | 109.5° |
| N3 | C10 | C6 | 124.3° | 127.7° |
| C10 | C6 | O1 | 121.6° | 119.6° |
| C10 | C6 | N2 | 116.1° | 119.3° |
| O1 | C6 | N2 | 122.3° | 121.0° |
| C6 | N2 | C1 | 124.8° | 119.7° |
| C6 | N2 | H64 | 117.6° | 121.2° |
| N2 | C1 | C2 | 123.7° | 127.8° |
| N2 | C1 | C3 | 128.5° | 124.5° |
| C1 | N2 | H64 | 117.6° | 119.0° |
| C2 | C1 | C3 | 107.3° | 107.7° |
| C1 | C2 | C5 | 107.6° | 107.5° |
| C1 | C2 | H1 | 126.2° | 127.3° |
| C1 | C3 | N1 | 109.0° | 108.7° |
| C1 | C3 | H2 | 125.5° | 125.5° |
| C2 | C5 | N1 | 107.1° | 107.2° |
| C2 | C5 | C | 127.6° | 124.7° |
| C5 | C2 | H1 | 126.2° | 125.2° |
| C3 | N1 | C4 | 122.0° | 124.3° |
| C3 | N1 | C5 | 109.0° | 108.9° |
| N1 | C3 | H2 | 125.5° | 125.8° |
| C4 | N1 | C5 | 129.0° | 126.8° |
| N1 | C4 | H3 | 109.5° | 109.5° |
| N1 | C4 | H4 | 109.5° | 109.5° |
| N1 | C4 | H5 | 109.5° | 109.5° |
| N1 | C5 | C | 125.0° | 128.1° |
| C5 | C | O | 122.1° | 118.0° |
| C5 | C | N | 116.5° | 123.9° |
| O | C | N | 121.3° | 118.1° |
| C | N | C25 | 127.2° | 116.4° |
| C | N | H6 | 116.4° | 122.5° |
| N | C25 | C24 | 112.4° | 111.2° |
| C25 | N | H6 | 116.4° | 121.1° |
| N | C25 | H18 | 108.7° | 108.1° |
| N | C25 | H19 | 108.7° | 109.4° |
| C25 | C24 | C23 | 114.5° | 109.2° |
| C25 | C24 | H16 | 108.2° | 109.3° |
| C25 | C24 | H17 | 108.2° | 109.6° |
| C24 | C25 | H18 | 108.7° | 109.3° |
| C24 | C25 | H19 | 108.7° | 109.6° |
| C24 | C23 | N11 | 107.6° | 109.4° |
| C24 | C23 | C48 | 115.1° | 111.9° |
| C24 | C23 | H15 | 108.1° | 109.1° |
| C23 | C24 | H16 | 108.2° | 109.4° |
| C23 | C24 | H17 | 108.2° | 110.0° |
| N11 | C23 | C48 | 109.1° | 108.5° |
| N11 | C23 | H15 | 108.5° | 108.9° |
| C23 | N11 | H57 | 109.5° | 111.0° |
| C23 | N11 | H58 | 109.5° | 111.0° |
| C23 | C48 | O9 | 119.2° | 121.8° |
| C23 | C48 | N22 | 117.7° | 116.5° |
| C48 | C23 | H15 | 108.3° | 109.1° |
| O9 | C48 | N22 | 123.1° | 121.7° |
| C48 | N22 | C45 | 123.1° | 124.7° |
| C48 | N22 | H65 | 118.5° | 117.6° |
| N22 | C45 | N21 | 119.4° | 129.1° |
| N22 | C45 | C46 | 129.7° | 122.7° |
| C45 | N22 | H65 | 118.5° | 117.6° |
| N21 | C45 | C46 | 110.6° | 108.2° |
| C45 | N21 | C44 | 104.3° | 109.7° |
| C45 | C46 | N20 | 106.9° | 106.7° |
| C45 | C46 | H33 | 126.5° | 127.0° |
| N21 | C44 | N20 | 110.8° | 107.9° |
| N21 | C44 | C43 | 125.1° | 124.5° |
| C46 | N20 | C47 | 123.1° | 124.2° |
| C46 | N20 | C44 | 107.3° | 107.5° |
| N20 | C46 | H33 | 126.5° | 126.3° |
| C47 | N20 | C44 | 129.6° | 128.3° |
| N20 | C47 | H34 | 109.5° | 109.4° |
| N20 | C47 | H35 | 109.5° | 109.4° |
| N20 | C47 | H36 | 109.5° | 109.4° |
| N20 | C44 | C43 | 123.9° | 127.6° |
| C44 | C43 | O8 | 120.1° | 119.0° |
| C44 | C43 | N19 | 116.8° | 120.1° |
| O8 | C43 | N19 | 123.0° | 120.9° |
| C43 | N19 | C39 | 120.9° | 119.0° |
| C43 | N19 | H63 | 119.6° | 121.8° |
| N19 | C39 | C95 | 124.6° | 127.1° |
| N19 | C39 | C40 | 128.4° | 125.2° |
| C39 | N19 | H63 | 119.5° | 119.2° |
| C95 | C39 | C40 | 106.6° | 107.6° |
| C39 | C95 | C42 | 107.6° | 107.6° |
| C39 | C95 | H55 | 126.2° | 127.6° |
| C39 | C40 | N17 | 109.3° | 108.7° |
| C39 | C40 | H29 | 125.4° | 125.6° |
| C95 | C42 | N17 | 107.5° | 107.1° |
| C95 | C42 | C38 | 129.1° | 122.4° |
| C42 | C95 | H55 | 126.2° | 124.8° |
| C40 | N17 | C41 | 122.1° | 123.6° |
| C40 | N17 | C42 | 109.1° | 108.9° |
| N17 | C40 | H29 | 125.3° | 125.7° |
| C41 | N17 | C42 | 128.8° | 127.4° |
| N17 | C41 | H30 | 109.5° | 109.5° |
| N17 | C41 | H31 | 109.4° | 109.5° |
| N17 | C41 | H32 | 109.5° | 109.4° |
| N17 | C42 | C38 | 123.2° | 130.5° |
| C42 | C38 | O7 | 120.6° | 116.8° |
| C42 | C38 | N81 | 117.8° | 126.1° |
| O7 | C38 | N81 | 121.6° | 117.1° |
| C38 | N81 | C82 | 114.0° | 115.8° |
| C38 | N81 | H71 | 123.0° | 123.8° |
| N81 | C82 | C83 | 105.8° | 110.6° |
| N81 | C82 | H43 | 110.4° | 109.1° |
| N81 | C82 | H44 | 110.4° | 109.2° |
| C82 | N81 | H71 | 123.0° | 120.5° |
| C82 | C83 | C84 | 108.9° | 110.0° |
| C83 | C82 | H43 | 110.4° | 109.2° |
| C83 | C82 | H44 | 110.4° | 109.1° |
| C82 | C83 | H45 | 109.6° | 109.4° |
| C82 | C83 | H46 | 109.6° | 109.4° |
| C83 | C84 | O85 | 120.5° | 119.8° |
| C83 | C84 | N16 | 117.0° | 119.9° |
| C84 | C83 | H45 | 109.6° | 109.4° |
| C84 | C83 | H46 | 109.6° | 109.3° |
| O85 | C84 | N16 | 122.5° | 120.3° |
| C84 | N16 | C34 | 124.9° | 118.9° |
| C84 | N16 | H62 | 117.6° | 120.6° |
| N16 | C34 | N90 | 118.4° | 128.4° |
| N16 | C34 | C35 | 130.5° | 123.6° |
| C34 | N16 | H62 | 117.6° | 120.6° |
| N90 | C34 | C35 | 110.9° | 108.1° |
| C34 | N90 | C37 | 104.7° | 109.7° |
| C34 | C35 | N15 | 106.4° | 106.8° |
| C34 | C35 | H25 | 126.8° | 126.9° |
| N90 | C37 | N15 | 110.7° | 108.0° |
| N90 | C37 | C32 | 124.7° | 125.2° |
| C35 | N15 | C36 | 123.7° | 124.4° |
| C35 | N15 | C37 | 107.3° | 107.4° |
| N15 | C35 | H25 | 126.8° | 126.3° |
| C36 | N15 | C37 | 128.9° | 128.2° |
| N15 | C36 | H26 | 109.5° | 109.5° |
| N15 | C36 | H27 | 109.5° | 109.5° |
| N15 | C36 | H28 | 109.5° | 109.5° |
| N15 | C37 | C32 | 124.4° | 126.9° |
| C37 | C32 | O6 | 121.4° | 120.9° |
| C37 | C32 | N14 | 115.6° | 117.6° |
| O6 | C32 | N14 | 122.5° | 121.4° |
| C32 | N14 | H61 | 117.8° | 121.0° |
| H3 | C4 | H4 | 109.4° | 109.5° |
| H3 | C4 | H5 | 109.5° | 109.5° |
| H4 | C4 | H5 | 109.5° | 109.4° |
| H8 | C15 | H9 | 109.5° | 109.5° |
| H8 | C15 | H10 | 109.4° | 109.5° |
| H9 | C15 | H10 | 109.5° | 109.5° |
| H12 | C21 | H13 | 109.4° | 109.4° |
| H12 | C21 | H14 | 109.5° | 109.4° |
| H13 | C21 | H14 | 109.5° | 109.5° |
| H16 | C24 | H17 | 109.5° | 109.4° |
| H18 | C25 | H19 | 109.4° | 109.2° |
| H22 | C30 | H23 | 109.4° | 109.4° |
| H22 | C30 | H24 | 109.5° | 109.5° |
| H23 | C30 | H24 | 109.5° | 109.5° |
| H26 | C36 | H27 | 109.5° | 109.4° |
| H26 | C36 | H28 | 109.5° | 109.5° |
| H27 | C36 | H28 | 109.5° | 109.5° |
| H30 | C41 | H31 | 109.5° | 109.5° |
| H30 | C41 | H32 | 109.4° | 109.5° |
| H31 | C41 | H32 | 109.5° | 109.5° |
| H34 | C47 | H35 | 109.5° | 109.5° |
| H34 | C47 | H36 | 109.5° | 109.5° |
| H35 | C47 | H36 | 109.5° | 109.5° |
| H38 | C50 | H39 | 109.5° | 109.8° |
| H40 | C51 | H41 | 109.5° | 108.7° |
| H43 | C82 | H44 | 109.5° | 109.6° |
| H45 | C83 | H46 | 109.4° | 109.4° |
| H47 | C87 | H48 | 109.4° | 109.5° |
| H49 | C88 | H50 | 109.5° | 109.4° |
| H51 | C9 | H52 | 109.5° | 109.5° |
| H51 | C9 | H53 | 109.5° | 109.5° |
| H52 | C9 | H53 | 109.4° | 109.5° |
| H57 | N11 | H58 | 109.5° | 111.0° |
| H66 | N23 | H67 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C30 | N13 | C29 | C31 | 179.1° | 179.9° |
| C30 | N13 | C29 | C27 | 179.7° | 178.1° |
| C30 | N13 | C31 | C28 | 179.6° | 177.3° |
| C30 | N13 | C31 | C26 | 5.8° | 1.5° |
| C30 | N13 | C29 | H21 | 0.3° | 1.8° |
| N13 | C30 | H22 | H23 | 120.0° | 120.0° |
| N13 | C30 | H22 | H24 | 120.0° | 120.0° |
| N13 | C30 | H23 | H24 | 120.0° | 120.0° |
| N13 | C29 | C27 | H21 | 180.0° | 179.9° |
| N13 | C29 | C27 | C28 | 0.4° | 0.3° |
| N13 | C29 | C27 | N14 | 169.8° | 179.3° |
| C29 | N13 | C31 | C28 | 0.5° | 2.7° |
| C29 | N13 | C31 | C26 | 175.2° | 178.6° |
| C29 | N13 | C30 | H22 | 180.0° | 90.1° |
| C29 | N13 | C30 | H23 | 60.0° | 150.0° |
| C29 | N13 | C30 | H24 | 60.0° | 30.0° |
| C31 | N13 | C29 | C27 | 0.6° | 1.8° |
| N13 | C31 | C28 | C27 | 0.3° | 2.4° |
| N13 | C31 | C28 | C26 | 174.5° | 178.7° |
| N13 | C31 | C26 | O5 | 2.3° | 157.6° |
| N13 | C31 | C26 | N12 | 175.6° | 23.7° |
| N13 | C31 | C28 | H20 | 179.7° | 177.7° |
| C31 | N13 | C29 | H21 | 179.4° | 178.3° |
| C31 | N13 | C30 | H22 | 1.1° | 90.1° |
| C31 | N13 | C30 | H23 | 118.9° | 29.9° |
| C31 | N13 | C30 | H24 | 121.1° | 149.9° |
| C29 | C27 | C28 | N14 | 170.1° | 179.6° |
| C29 | C27 | C28 | C31 | 0.1° | 1.4° |
| C29 | C27 | N14 | C32 | 23.0° | 175.0° |
| C29 | C27 | C28 | H20 | 179.9° | 178.8° |
| C29 | C27 | N14 | H61 | 157.0° | 6.5° |
| C27 | C28 | C31 | H20 | 180.0° | 179.9° |
| C27 | C28 | C31 | C26 | 174.8° | 178.8° |
| C28 | C27 | N14 | C32 | 169.1° | 4.5° |
| C28 | C27 | C29 | H21 | 179.6° | 179.8° |
| C28 | C27 | N14 | H61 | 10.9° | 174.0° |
| N14 | C27 | C28 | C31 | 170.2° | 179.1° |
| C27 | N14 | C32 | C37 | 171.5° | 177.5° |
| C27 | N14 | C32 | O6 | 0.2° | 5.2° |
| C27 | N14 | C32 | H61 | 180.0° | 178.4° |
| N14 | C27 | C28 | H20 | 9.8° | 0.8° |
| N14 | C27 | C29 | H21 | 10.2° | 0.6° |
| C28 | C31 | C26 | O5 | 175.9° | 20.8° |
| C28 | C31 | C26 | N12 | 2.1° | 157.8° |
| C31 | C26 | O5 | N12 | 177.8° | 178.8° |
| C31 | C26 | N12 | C51 | 177.9° | 171.1° |
| C26 | C31 | C28 | H20 | 5.2° | 1.1° |
| C31 | C26 | N12 | H60 | 2.1° | 10.4° |
| O5 | C26 | N12 | C51 | 0.1° | 10.3° |
| O5 | C26 | N12 | H60 | 179.9° | 168.2° |
| C26 | N12 | C51 | H60 | 180.0° | 178.6° |
| C26 | N12 | C51 | C50 | 134.6° | 109.1° |
| C26 | N12 | C51 | H40 | 104.8° | 131.0° |
| C26 | N12 | C51 | H41 | 14.0° | 12.2° |
| N12 | C51 | C50 | H40 | 120.7° | 119.9° |
| N12 | C51 | C50 | H41 | 120.6° | 121.7° |
| N12 | C51 | C50 | C49 | 91.1° | 131.0° |
| N12 | C51 | C50 | H38 | 29.6° | 109.0° |
| N12 | C51 | C50 | H39 | 148.2° | 11.6° |
| N12 | C51 | H40 | H41 | 118.1° | 119.5° |
| C51 | C50 | C49 | H38 | 120.7° | 119.9° |
| C51 | C50 | C49 | H39 | 120.7° | 119.4° |
| C51 | C50 | C49 | N23 | 75.8° | 92.7° |
| C51 | C50 | C49 | C22 | 45.8° | 146.7° |
| C51 | C50 | C49 | H37 | 166.9° | 26.1° |
| C51 | C50 | H38 | H39 | 118.0° | 120.5° |
| C50 | C51 | H40 | H41 | 118.0° | 118.7° |
| C50 | C51 | N12 | H60 | 45.4° | 69.5° |
| C50 | C49 | N23 | C22 | 125.4° | 122.6° |
| C50 | C49 | N23 | H37 | 117.0° | 118.9° |
| C50 | C49 | C22 | H37 | 120.9° | 120.8° |
| C50 | C49 | C22 | O4 | 124.9° | 1.0° |
| C50 | C49 | C22 | N10 | 51.1° | 179.2° |
| C49 | C50 | H38 | H39 | 118.0° | 120.7° |
| C49 | C50 | C51 | H40 | 148.3° | 11.1° |
| C49 | C50 | C51 | H41 | 29.5° | 107.3° |
| C50 | C49 | N23 | H66 | 180.0° | 177.4° |
| C50 | C49 | N23 | H67 | 60.0° | 53.5° |
| N23 | C49 | C22 | H37 | 117.7° | 118.6° |
| N23 | C49 | C22 | O4 | 3.5° | 119.5° |
| N23 | C49 | C22 | N10 | 172.6° | 60.2° |
| N23 | C49 | C50 | H38 | 163.5° | 147.5° |
| N23 | C49 | C50 | H39 | 44.8° | 26.7° |
| C49 | N23 | H66 | H67 | 120.0° | 123.9° |
| C49 | C22 | O4 | N10 | 175.8° | 179.7° |
| C49 | C22 | N10 | C19 | 166.0° | 177.7° |
| C22 | C49 | C50 | H38 | 74.8° | 26.8° |
| C22 | C49 | C50 | H39 | 166.5° | 93.9° |
| C49 | C22 | N10 | H56 | 14.0° | 2.6° |
| C22 | C49 | N23 | H66 | 54.6° | 60.1° |
| C22 | C49 | N23 | H67 | 174.6° | 176.0° |
| O4 | C22 | N10 | C19 | 9.9° | 2.0° |
| O4 | C22 | C49 | H37 | 114.2° | 121.8° |
| O4 | C22 | N10 | H56 | 170.1° | 177.7° |
| C22 | N10 | C19 | H56 | 180.0° | 179.7° |
| C22 | N10 | C19 | N9 | 178.2° | 6.8° |
| C22 | N10 | C19 | C20 | 15.6° | 172.2° |
| N10 | C22 | C49 | H37 | 69.8° | 58.4° |
| N10 | C19 | N9 | C20 | 168.5° | 179.1° |
| N10 | C19 | N9 | C18 | 167.6° | 179.2° |
| N10 | C19 | C20 | N8 | 166.6° | 177.9° |
| N10 | C19 | C20 | H11 | 13.5° | 2.1° |
| N9 | C19 | C20 | N8 | 0.5° | 1.3° |
| C19 | N9 | C18 | N8 | 1.0° | 1.5° |
| C19 | N9 | C18 | C17 | 178.4° | 178.6° |
| N9 | C19 | C20 | H11 | 179.4° | 178.7° |
| N9 | C19 | N10 | H56 | 1.8° | 172.9° |
| C20 | C19 | N9 | C18 | 1.0° | 0.1° |
| C19 | C20 | N8 | H11 | 180.0° | 180.0° |
| C19 | C20 | N8 | C21 | 178.1° | 177.0° |
| C19 | C20 | N8 | C18 | 0.1° | 2.1° |
| C20 | C19 | N10 | H56 | 164.4° | 8.1° |
| N9 | C18 | N8 | C20 | 0.8° | 2.2° |
| N9 | C18 | N8 | C21 | 178.5° | 176.9° |
| N9 | C18 | N8 | C17 | 177.4° | 179.9° |
| N9 | C18 | C17 | O3 | 157.2° | 23.4° |
| N9 | C18 | C17 | N7 | 23.5° | 155.2° |
| C20 | N8 | C21 | C18 | 177.5° | 179.0° |
| C20 | N8 | C18 | C17 | 178.2° | 177.9° |
| C20 | N8 | C21 | H12 | 180.0° | 95.7° |
| C20 | N8 | C21 | H13 | 60.0° | 144.3° |
| C20 | N8 | C21 | H14 | 60.0° | 24.2° |
| C21 | N8 | C18 | C17 | 4.1° | 3.0° |
| C21 | N8 | C20 | H11 | 1.9° | 3.0° |
| N8 | C21 | H12 | H13 | 120.0° | 120.0° |
| N8 | C21 | H12 | H14 | 120.0° | 120.0° |
| N8 | C21 | H13 | H14 | 120.0° | 120.0° |
| N8 | C18 | C17 | O3 | 19.9° | 156.5° |
| N8 | C18 | C17 | N7 | 159.5° | 25.0° |
| C18 | N8 | C20 | H11 | 179.9° | 177.9° |
| C18 | N8 | C21 | H12 | 2.5° | 83.2° |
| C18 | N8 | C21 | H13 | 117.5° | 36.8° |
| C18 | N8 | C21 | H14 | 122.6° | 156.8° |
| C18 | C17 | O3 | N7 | 179.3° | 178.6° |
| C18 | C17 | N7 | C13 | 179.9° | 173.1° |
| C18 | C17 | N7 | H70 | 0.1° | 9.3° |
| O3 | C17 | N7 | C13 | 0.6° | 8.3° |
| O3 | C17 | N7 | H70 | 179.4° | 169.2° |
| C17 | N7 | C13 | H70 | 180.0° | 177.6° |
| C17 | N7 | C13 | C90 | 166.4° | 10.7° |
| C17 | N7 | C13 | C14 | 15.5° | 169.1° |
| N7 | C13 | C90 | C14 | 178.4° | 179.8° |
| N7 | C13 | C90 | C16 | 179.1° | 179.6° |
| N7 | C13 | C14 | N5 | 179.0° | 179.1° |
| N7 | C13 | C14 | H7 | 1.0° | 1.0° |
| N7 | C13 | C90 | H54 | 0.9° | 0.2° |
| C13 | C90 | C16 | H54 | 180.0° | 179.8° |
| C90 | C13 | C14 | N5 | 0.7° | 0.7° |
| C13 | C90 | C16 | N5 | 0.4° | 1.7° |
| C13 | C90 | C16 | C12 | 172.8° | 179.1° |
| C90 | C13 | C14 | H7 | 179.3° | 179.2° |
| C90 | C13 | N7 | H70 | 13.6° | 166.9° |
| C14 | C13 | C90 | C16 | 0.7° | 0.6° |
| C13 | C14 | N5 | H7 | 180.0° | 179.9° |
| C13 | C14 | N5 | C15 | 179.9° | 177.9° |
| C13 | C14 | N5 | C16 | 0.4° | 1.8° |
| C14 | C13 | C90 | H54 | 179.3° | 179.6° |
| C14 | C13 | N7 | H70 | 164.5° | 13.3° |
| C90 | C16 | N5 | C14 | 0.0° | 2.2° |
| C90 | C16 | N5 | C15 | 179.6° | 177.5° |
| C90 | C16 | N5 | C12 | 173.8° | 179.1° |
| C90 | C16 | C12 | O2 | 123.0° | 9.9° |
| C90 | C16 | C12 | N86 | 57.4° | 168.7° |
| C14 | N5 | C15 | C16 | 179.6° | 179.6° |
| C14 | N5 | C16 | C12 | 173.8° | 178.7° |
| C14 | N5 | C15 | H8 | 180.0° | 90.0° |
| C14 | N5 | C15 | H9 | 60.0° | 150.1° |
| C14 | N5 | C15 | H10 | 60.0° | 30.0° |
| C15 | N5 | C16 | C12 | 6.6° | 1.6° |
| C15 | N5 | C14 | H7 | 0.1° | 2.2° |
| N5 | C15 | H8 | H9 | 120.0° | 120.0° |
| N5 | C15 | H8 | H10 | 120.0° | 120.0° |
| N5 | C15 | H9 | H10 | 120.0° | 120.0° |
| N5 | C16 | C12 | O2 | 49.3° | 169.1° |
| N5 | C16 | C12 | N86 | 130.3° | 12.3° |
| C16 | N5 | C14 | H7 | 179.6° | 178.1° |
| C16 | N5 | C15 | H8 | 0.4° | 89.6° |
| C16 | N5 | C15 | H9 | 119.6° | 30.3° |
| C16 | N5 | C15 | H10 | 120.4° | 150.4° |
| N5 | C16 | C90 | H54 | 179.6° | 178.5° |
| C16 | C12 | O2 | N86 | 179.6° | 178.7° |
| C16 | C12 | N86 | C87 | 179.3° | 177.2° |
| C12 | C16 | C90 | H54 | 7.3° | 0.7° |
| C16 | C12 | N86 | H72 | 0.7° | 2.4° |
| O2 | C12 | N86 | C87 | 0.3° | 1.3° |
| O2 | C12 | N86 | H72 | 179.7° | 179.0° |
| C12 | N86 | C87 | H72 | 180.0° | 179.6° |
| C12 | N86 | C87 | C88 | 174.2° | 148.0° |
| C12 | N86 | C87 | H47 | 54.4° | 27.8° |
| C12 | N86 | C87 | H48 | 66.0° | 91.9° |
| N86 | C87 | C88 | H47 | 119.8° | 120.3° |
| N86 | C87 | C88 | H48 | 119.8° | 120.0° |
| N86 | C87 | C88 | C89 | 178.6° | 171.2° |
| N86 | C87 | H47 | H48 | 120.7° | 119.4° |
| N86 | C87 | C88 | H49 | 61.0° | 50.9° |
| N86 | C87 | C88 | H50 | 58.3° | 68.9° |
| C87 | C88 | C89 | H49 | 120.3° | 120.3° |
| C87 | C88 | C89 | H50 | 120.3° | 120.0° |
| C87 | C88 | C89 | O90 | 8.9° | 50.4° |
| C87 | C88 | C89 | N4 | 171.1° | 129.7° |
| C88 | C87 | H47 | H48 | 120.7° | 119.6° |
| C87 | C88 | H49 | H50 | 118.9° | 119.7° |
| C88 | C87 | N86 | H72 | 5.8° | 31.6° |
| C88 | C89 | O90 | N4 | 180.0° | 179.9° |
| C88 | C89 | N4 | C7 | 178.2° | 179.9° |
| C89 | C88 | C87 | H47 | 58.9° | 50.9° |
| C89 | C88 | C87 | H48 | 61.6° | 68.8° |
| C89 | C88 | H49 | H50 | 119.0° | 119.6° |
| C88 | C89 | N4 | H69 | 1.8° | 0.1° |
| O90 | C89 | N4 | C7 | 1.7° | 0.2° |
| O90 | C89 | C88 | H49 | 129.2° | 69.9° |
| O90 | C89 | C88 | H50 | 111.4° | 170.4° |
| O90 | C89 | N4 | H69 | 178.2° | 179.7° |
| C89 | N4 | C7 | H69 | 180.0° | 179.9° |
| C89 | N4 | C7 | N91 | 178.8° | 1.7° |
| C89 | N4 | C7 | C8 | 0.7° | 178.1° |
| N4 | C89 | C88 | H49 | 50.7° | 110.0° |
| N4 | C89 | C88 | H50 | 68.6° | 9.7° |
| N4 | C7 | N91 | C8 | 178.5° | 179.8° |
| N4 | C7 | N91 | C10 | 178.1° | 179.8° |
| N4 | C7 | C8 | N3 | 177.9° | 179.4° |
| N4 | C7 | C8 | H42 | 2.1° | 0.6° |
| N91 | C7 | C8 | N3 | 0.3° | 0.5° |
| C7 | N91 | C10 | N3 | 0.2° | 1.1° |
| C7 | N91 | C10 | C6 | 175.5° | 178.7° |
| N91 | C7 | C8 | H42 | 179.7° | 179.6° |
| N91 | C7 | N4 | H69 | 1.1° | 178.3° |
| C8 | C7 | N91 | C10 | 0.3° | 0.4° |
| C7 | C8 | N3 | H42 | 180.0° | 179.9° |
| C7 | C8 | N3 | C9 | 178.6° | 178.0° |
| C7 | C8 | N3 | C10 | 0.2° | 1.1° |
| C8 | C7 | N4 | H69 | 179.3° | 1.9° |
| N91 | C10 | N3 | C8 | 0.0° | 1.4° |
| N91 | C10 | N3 | C9 | 178.7° | 177.7° |
| N91 | C10 | N3 | C6 | 175.3° | 179.8° |
| N91 | C10 | C6 | O1 | 142.2° | 29.1° |
| N91 | C10 | C6 | N2 | 35.3° | 149.0° |
| C8 | N3 | C9 | C10 | 178.4° | 179.0° |
| C8 | N3 | C10 | C6 | 175.3° | 178.4° |
| C8 | N3 | C9 | H51 | 180.0° | 90.0° |
| C8 | N3 | C9 | H52 | 60.0° | 150.0° |
| C8 | N3 | C9 | H53 | 60.0° | 30.0° |
| C9 | N3 | C10 | C6 | 6.0° | 2.5° |
| C9 | N3 | C8 | H42 | 1.4° | 1.9° |
| N3 | C9 | H51 | H52 | 120.0° | 120.0° |
| N3 | C9 | H51 | H53 | 120.0° | 120.0° |
| N3 | C9 | H52 | H53 | 120.0° | 120.0° |
| N3 | C10 | C6 | O1 | 32.5° | 151.1° |
| N3 | C10 | C6 | N2 | 150.0° | 30.9° |
| C10 | N3 | C8 | H42 | 179.8° | 178.9° |
| C10 | N3 | C9 | H51 | 1.6° | 89.0° |
| C10 | N3 | C9 | H52 | 118.5° | 31.0° |
| C10 | N3 | C9 | H53 | 121.6° | 151.0° |
| C10 | C6 | O1 | N2 | 177.4° | 178.0° |
| C10 | C6 | N2 | C1 | 176.5° | 171.5° |
| C10 | C6 | N2 | H64 | 3.5° | 10.5° |
| O1 | C6 | N2 | C1 | 1.0° | 10.5° |
| O1 | C6 | N2 | H64 | 179.0° | 167.5° |
| C6 | N2 | C1 | H64 | 180.0° | 178.1° |
| C6 | N2 | C1 | C2 | 179.2° | 1.9° |
| C6 | N2 | C1 | C3 | 9.8° | 177.7° |
| N2 | C1 | C2 | C3 | 172.6° | 179.7° |
| N2 | C1 | C2 | C5 | 172.0° | 180.0° |
| N2 | C1 | C3 | N1 | 171.4° | 179.4° |
| N2 | C1 | C2 | H1 | 8.1° | 0.3° |
| N2 | C1 | C3 | H2 | 8.6° | 0.4° |
| C1 | C2 | C5 | H1 | 180.0° | 179.7° |
| C2 | C1 | C3 | N1 | 0.7° | 0.3° |
| C1 | C2 | C5 | N1 | 0.3° | 0.9° |
| C1 | C2 | C5 | C | 173.2° | 179.4° |
| C2 | C1 | C3 | H2 | 179.3° | 179.9° |
| C2 | C1 | N2 | H64 | 0.8° | 176.1° |
| C3 | C1 | C2 | C5 | 0.6° | 0.4° |
| C1 | C3 | N1 | H2 | 180.0° | 179.7° |
| C1 | C3 | N1 | C4 | 180.0° | 178.6° |
| C1 | C3 | N1 | C5 | 0.5° | 0.9° |
| C3 | C1 | C2 | H1 | 179.4° | 179.9° |
| C3 | C1 | N2 | H64 | 170.2° | 4.2° |
| C2 | C5 | N1 | C3 | 0.1° | 1.1° |
| C2 | C5 | N1 | C4 | 179.5° | 178.4° |
| C2 | C5 | N1 | C | 173.7° | 178.5° |
| C2 | C5 | C | O | 178.3° | 20.3° |
| C2 | C5 | C | N | 3.8° | 157.3° |
| C3 | N1 | C4 | C5 | 179.4° | 179.4° |
| C3 | N1 | C5 | C | 173.8° | 179.6° |
| C3 | N1 | C4 | H3 | 180.0° | 89.9° |
| C3 | N1 | C4 | H4 | 60.0° | 150.0° |
| C3 | N1 | C4 | H5 | 60.0° | 30.1° |
| C4 | N1 | C5 | C | 6.7° | 0.1° |
| C4 | N1 | C3 | H2 | 0.0° | 1.1° |
| N1 | C4 | H3 | H4 | 120.0° | 120.1° |
| N1 | C4 | H3 | H5 | 120.0° | 120.0° |
| N1 | C4 | H4 | H5 | 120.0° | 120.0° |
| N1 | C5 | C | O | 9.3° | 158.0° |
| N1 | C5 | C | N | 168.6° | 24.5° |
| N1 | C5 | C2 | H1 | 179.6° | 179.4° |
| C5 | N1 | C3 | H2 | 179.5° | 179.4° |
| C5 | N1 | C4 | H3 | 0.6° | 89.5° |
| C5 | N1 | C4 | H4 | 119.4° | 30.6° |
| C5 | N1 | C4 | H5 | 120.6° | 150.5° |
| C5 | C | O | N | 177.8° | 177.7° |
| C5 | C | N | C25 | 177.9° | 163.4° |
| C | C5 | C2 | H1 | 6.9° | 0.8° |
| C5 | C | N | H6 | 2.1° | 18.4° |
| O | C | N | C25 | 0.0° | 19.1° |
| O | C | N | H6 | 180.0° | 159.1° |
| C | N | C25 | H6 | 180.0° | 178.3° |
| C | N | C25 | C24 | 120.9° | 115.0° |
| C | N | C25 | H18 | 118.7° | 125.1° |
| C | N | C25 | H19 | 0.4° | 6.3° |
| N | C25 | C24 | H18 | 120.4° | 119.2° |
| N | C25 | C24 | H19 | 120.5° | 121.1° |
| N | C25 | C24 | C23 | 91.6° | 152.8° |
| N | C25 | C24 | H16 | 29.1° | 33.2° |
| N | C25 | C24 | H17 | 147.7° | 86.7° |
| N | C25 | H18 | H19 | 118.7° | 119.0° |
| C25 | C24 | C23 | H16 | 120.7° | 119.5° |
| C25 | C24 | C23 | H17 | 120.7° | 120.3° |
| C25 | C24 | C23 | N11 | 68.3° | 37.5° |
| C25 | C24 | C23 | C48 | 53.6° | 157.7° |
| C24 | C25 | N | H6 | 59.1° | 63.3° |
| C25 | C24 | C23 | H15 | 174.7° | 81.5° |
| C25 | C24 | H16 | H17 | 117.7° | 120.0° |
| C24 | C25 | H18 | H19 | 118.6° | 119.9° |
| C24 | C23 | N11 | C48 | 125.6° | 122.3° |
| C24 | C23 | N11 | H15 | 116.7° | 119.1° |
| C24 | C23 | C48 | H15 | 121.1° | 120.8° |
| C24 | C23 | C48 | O9 | 130.0° | 21.1° |
| C24 | C23 | C48 | N22 | 48.8° | 158.7° |
| C23 | C24 | H16 | H17 | 117.7° | 120.5° |
| C23 | C24 | C25 | H18 | 148.0° | 33.6° |
| C23 | C24 | C25 | H19 | 28.9° | 86.1° |
| C24 | C23 | N11 | H57 | 180.0° | 177.7° |
| C24 | C23 | N11 | H58 | 60.0° | 53.7° |
| N11 | C23 | C48 | H15 | 117.8° | 118.5° |
| N11 | C23 | C48 | O9 | 8.9° | 99.7° |
| N11 | C23 | C48 | N22 | 169.9° | 80.5° |
| N11 | C23 | C24 | H16 | 171.0° | 157.0° |
| N11 | C23 | C24 | H17 | 52.4° | 82.8° |
| C23 | N11 | H57 | H58 | 120.0° | 123.9° |
| C23 | C48 | O9 | N22 | 178.8° | 179.8° |
| C23 | C48 | N22 | C45 | 168.8° | 171.2° |
| C48 | C23 | C24 | H16 | 67.2° | 82.8° |
| C48 | C23 | C24 | H17 | 174.3° | 37.4° |
| C48 | C23 | N11 | H57 | 54.4° | 60.0° |
| C48 | C23 | N11 | H58 | 174.5° | 176.0° |
| C23 | C48 | N22 | H65 | 11.2° | 8.7° |
| O9 | C48 | N22 | C45 | 10.0° | 9.0° |
| O9 | C48 | C23 | H15 | 108.9° | 141.9° |
| O9 | C48 | N22 | H65 | 170.0° | 171.1° |
| C48 | N22 | C45 | H65 | 180.0° | 179.9° |
| C48 | N22 | C45 | N21 | 172.9° | 7.1° |
| C48 | N22 | C45 | C46 | 13.9° | 172.7° |
| N22 | C48 | C23 | H15 | 72.3° | 37.9° |
| N22 | C45 | N21 | C46 | 174.4° | 179.8° |
| N22 | C45 | N21 | C44 | 173.7° | 179.4° |
| N22 | C45 | C46 | N20 | 173.3° | 179.2° |
| N22 | C45 | C46 | H33 | 6.7° | 0.6° |
| N21 | C45 | C46 | N20 | 0.4° | 0.6° |
| C45 | N21 | C44 | N20 | 0.7° | 1.8° |
| C45 | N21 | C44 | C43 | 175.7° | 178.4° |
| N21 | C45 | C46 | H33 | 179.6° | 179.6° |
| N21 | C45 | N22 | H65 | 7.1° | 172.8° |
| C46 | C45 | N21 | C44 | 0.7° | 0.7° |
| C45 | C46 | N20 | H33 | 180.0° | 179.8° |
| C45 | C46 | N20 | C47 | 178.8° | 177.4° |
| C45 | C46 | N20 | C44 | 0.0° | 1.7° |
| C46 | C45 | N22 | H65 | 166.1° | 7.3° |
| N21 | C44 | N20 | C46 | 0.5° | 2.1° |
| N21 | C44 | N20 | C47 | 179.1° | 176.9° |
| N21 | C44 | N20 | C43 | 175.1° | 179.8° |
| N21 | C44 | C43 | O8 | 149.3° | 27.9° |
| N21 | C44 | C43 | N19 | 28.0° | 150.3° |
| C46 | N20 | C47 | C44 | 178.4° | 178.9° |
| C46 | N20 | C44 | C43 | 175.5° | 178.1° |
| C46 | N20 | C47 | H34 | 180.0° | 90.0° |
| C46 | N20 | C47 | H35 | 60.0° | 150.0° |
| C46 | N20 | C47 | H36 | 60.0° | 30.1° |
| C47 | N20 | C44 | C43 | 5.8° | 2.9° |
| C47 | N20 | C46 | H33 | 1.2° | 2.4° |
| N20 | C47 | H34 | H35 | 120.0° | 120.0° |
| N20 | C47 | H34 | H36 | 120.0° | 120.0° |
| N20 | C47 | H35 | H36 | 120.0° | 119.9° |
| N20 | C44 | C43 | O8 | 25.0° | 151.9° |
| N20 | C44 | C43 | N19 | 157.7° | 30.0° |
| C44 | N20 | C46 | H33 | 179.9° | 178.5° |
| C44 | N20 | C47 | H34 | 1.6° | 91.1° |
| C44 | N20 | C47 | H35 | 118.5° | 28.9° |
| C44 | N20 | C47 | H36 | 121.6° | 148.9° |
| C44 | C43 | O8 | N19 | 177.1° | 178.1° |
| C44 | C43 | N19 | C39 | 177.5° | 176.7° |
| C44 | C43 | N19 | H63 | 2.5° | 5.5° |
| O8 | C43 | N19 | C39 | 0.3° | 5.2° |
| O8 | C43 | N19 | H63 | 179.7° | 172.6° |
| C43 | N19 | C39 | H63 | 180.0° | 177.8° |
| C43 | N19 | C39 | C95 | 179.3° | 10.7° |
| C43 | N19 | C39 | C40 | 8.4° | 169.1° |
| N19 | C39 | C95 | C40 | 172.6° | 179.9° |
| N19 | C39 | C95 | C42 | 173.1° | 179.7° |
| N19 | C39 | C40 | N17 | 173.1° | 179.3° |
| N19 | C39 | C40 | H29 | 6.9° | 0.7° |
| N19 | C39 | C95 | H55 | 6.9° | 0.1° |
| C39 | C95 | C42 | H55 | 180.0° | 179.7° |
| C95 | C39 | C40 | N17 | 0.9° | 0.6° |
| C39 | C95 | C42 | N17 | 0.1° | 1.3° |
| C39 | C95 | C42 | C38 | 174.8° | 179.2° |
| C95 | C39 | C40 | H29 | 179.1° | 179.5° |
| C95 | C39 | N19 | H63 | 0.7° | 167.1° |
| C40 | C39 | C95 | C42 | 0.5° | 0.5° |
| C39 | C40 | N17 | H29 | 180.0° | 180.0° |
| C39 | C40 | N17 | C41 | 179.8° | 178.4° |
| C39 | C40 | N17 | C42 | 1.0° | 1.4° |
| C40 | C39 | C95 | H55 | 179.5° | 179.8° |
| C40 | C39 | N19 | H63 | 171.6° | 13.1° |
| C95 | C42 | N17 | C40 | 0.7° | 1.7° |
| C95 | C42 | N17 | C41 | 179.8° | 178.1° |
| C95 | C42 | N17 | C38 | 175.0° | 179.4° |
| C95 | C42 | C38 | O7 | 138.4° | 7.6° |
| C95 | C42 | C38 | N81 | 37.9° | 171.4° |
| C40 | N17 | C41 | C42 | 178.9° | 179.8° |
| C40 | N17 | C42 | C38 | 175.8° | 178.9° |
| C40 | N17 | C41 | H30 | 180.0° | 90.0° |
| C40 | N17 | C41 | H31 | 60.0° | 150.0° |
| C40 | N17 | C41 | H32 | 60.0° | 30.0° |
| C41 | N17 | C42 | C38 | 5.2° | 1.3° |
| C41 | N17 | C40 | H29 | 0.1° | 1.6° |
| N17 | C41 | H30 | H31 | 120.0° | 120.0° |
| N17 | C41 | H30 | H32 | 120.0° | 120.0° |
| N17 | C41 | H31 | H32 | 120.0° | 120.0° |
| N17 | C42 | C38 | O7 | 35.5° | 171.6° |
| N17 | C42 | C38 | N81 | 148.2° | 9.4° |
| C42 | N17 | C40 | H29 | 179.0° | 178.6° |
| C42 | N17 | C41 | H30 | 1.1° | 90.2° |
| C42 | N17 | C41 | H31 | 118.9° | 29.8° |
| C42 | N17 | C41 | H32 | 121.1° | 149.8° |
| N17 | C42 | C95 | H55 | 179.9° | 178.9° |
| C42 | C38 | O7 | N81 | 176.2° | 179.1° |
| C42 | C38 | N81 | C82 | 175.9° | 178.2° |
| C38 | C42 | C95 | H55 | 5.2° | 0.5° |
| C42 | C38 | N81 | H71 | 4.1° | 1.5° |
| O7 | C38 | N81 | C82 | 0.3° | 0.8° |
| O7 | C38 | N81 | H71 | 179.7° | 179.5° |
| C38 | N81 | C82 | H71 | 180.0° | 179.7° |
| C38 | N81 | C82 | C83 | 170.1° | 146.6° |
| C38 | N81 | C82 | H43 | 50.6° | 93.2° |
| C38 | N81 | C82 | H44 | 70.5° | 26.5° |
| N81 | C82 | C83 | H43 | 119.4° | 120.1° |
| N81 | C82 | C83 | H44 | 119.4° | 120.1° |
| N81 | C82 | C83 | C84 | 179.5° | 173.9° |
| N81 | C82 | H43 | H44 | 121.7° | 119.6° |
| N81 | C82 | C83 | H45 | 59.6° | 65.9° |
| N81 | C82 | C83 | H46 | 60.5° | 53.9° |
| C82 | C83 | C84 | H45 | 119.9° | 120.2° |
| C82 | C83 | C84 | H46 | 119.9° | 120.1° |
| C82 | C83 | C84 | O85 | 19.6° | 47.5° |
| C82 | C83 | C84 | N16 | 161.2° | 132.2° |
| C83 | C82 | H43 | H44 | 121.7° | 119.4° |
| C82 | C83 | H45 | H46 | 120.3° | 119.8° |
| C83 | C82 | N81 | H71 | 9.9° | 33.1° |
| C83 | C84 | O85 | N16 | 179.1° | 179.7° |
| C83 | C84 | N16 | C34 | 179.6° | 178.8° |
| C84 | C83 | C82 | H43 | 61.1° | 65.9° |
| C84 | C83 | C82 | H44 | 60.1° | 53.8° |
| C84 | C83 | H45 | H46 | 120.3° | 119.7° |
| C83 | C84 | N16 | H62 | 0.4° | 1.2° |
| O85 | C84 | N16 | C34 | 1.3° | 0.9° |
| O85 | C84 | C83 | H45 | 139.6° | 167.7° |
| O85 | C84 | C83 | H46 | 100.3° | 72.6° |
| O85 | C84 | N16 | H62 | 178.7° | 179.0° |
| C84 | N16 | C34 | H62 | 180.0° | 179.9° |
| C84 | N16 | C34 | N90 | 171.1° | 1.8° |
| C84 | N16 | C34 | C35 | 14.7° | 177.8° |
| N16 | C84 | C83 | H45 | 41.3° | 12.1° |
| N16 | C84 | C83 | H46 | 78.9° | 107.7° |
| N16 | C34 | N90 | C35 | 175.3° | 179.6° |
| N16 | C34 | N90 | C37 | 175.8° | 179.8° |
| N16 | C34 | C35 | N15 | 175.0° | 178.6° |
| N16 | C34 | C35 | H25 | 5.0° | 1.5° |
| N90 | C34 | C35 | N15 | 0.4° | 1.0° |
| C34 | N90 | C37 | N15 | 0.3° | 1.3° |
| C34 | N90 | C37 | C32 | 174.2° | 178.8° |
| N90 | C34 | C35 | H25 | 179.6° | 178.9° |
| N90 | C34 | N16 | H62 | 8.9° | 178.2° |
| C35 | C34 | N90 | C37 | 0.4° | 0.2° |
| C34 | C35 | N15 | H25 | 180.0° | 179.9° |
| C34 | C35 | N15 | C36 | 179.0° | 177.3° |
| C34 | C35 | N15 | C37 | 0.2° | 1.8° |
| C35 | C34 | N16 | H62 | 165.3° | 2.3° |
| N90 | C37 | N15 | C35 | 0.0° | 1.9° |
| N90 | C37 | N15 | C36 | 179.2° | 177.1° |
| N90 | C37 | N15 | C32 | 174.0° | 179.9° |
| N90 | C37 | C32 | O6 | 134.7° | 35.5° |
| N90 | C37 | C32 | N14 | 36.8° | 141.8° |
| C35 | N15 | C36 | C37 | 179.1° | 178.9° |
| C35 | N15 | C37 | C32 | 174.0° | 178.2° |
| C35 | N15 | C36 | H26 | 180.0° | 90.0° |
| C35 | N15 | C36 | H27 | 60.0° | 150.1° |
| C35 | N15 | C36 | H28 | 60.0° | 30.0° |
| C36 | N15 | C37 | C32 | 6.8° | 2.8° |
| C36 | N15 | C35 | H25 | 1.0° | 2.8° |
| N15 | C36 | H26 | H27 | 120.0° | 120.0° |
| N15 | C36 | H26 | H28 | 120.0° | 120.0° |
| N15 | C36 | H27 | H28 | 120.0° | 120.1° |
| N15 | C37 | C32 | O6 | 38.5° | 144.4° |
| N15 | C37 | C32 | N14 | 150.1° | 38.2° |
| C37 | N15 | C35 | H25 | 179.8° | 178.2° |
| C37 | N15 | C36 | H26 | 0.9° | 91.1° |
| C37 | N15 | C36 | H27 | 119.1° | 28.8° |
| C37 | N15 | C36 | H28 | 120.9° | 148.8° |
| C37 | C32 | O6 | N14 | 170.9° | 177.3° |
| C37 | C32 | N14 | H61 | 8.5° | 4.1° |
| O6 | C32 | N14 | H61 | 179.8° | 173.2° |
| H3 | C4 | H4 | H5 | 120.0° | 120.0° |
| H6 | N | C25 | H18 | 61.3° | 56.6° |
| H6 | N | C25 | H19 | 179.6° | 175.5° |
| H8 | C15 | H9 | H10 | 120.0° | 120.0° |
| H12 | C21 | H13 | H14 | 120.0° | 119.9° |
| H15 | C23 | C24 | H16 | 54.0° | 38.0° |
| H15 | C23 | C24 | H17 | 64.5° | 158.2° |
| H15 | C23 | N11 | H57 | 63.3° | 58.6° |
| H15 | C23 | N11 | H58 | 56.8° | 65.4° |
| H16 | C24 | C25 | H18 | 91.3° | 86.0° |
| H16 | C24 | C25 | H19 | 149.6° | 154.4° |
| H17 | C24 | C25 | H18 | 27.2° | 154.1° |
| H17 | C24 | C25 | H19 | 91.9° | 34.4° |
| H22 | C30 | H23 | H24 | 120.0° | 120.1° |
| H26 | C36 | H27 | H28 | 120.0° | 120.0° |
| H30 | C41 | H31 | H32 | 120.0° | 120.0° |
| H34 | C47 | H35 | H36 | 120.0° | 120.1° |
| H37 | C49 | C50 | H38 | 46.2° | 93.8° |
| H37 | C49 | C50 | H39 | 72.5° | 145.4° |
| H37 | C49 | N23 | H66 | 63.0° | 58.5° |
| H37 | C49 | N23 | H67 | 57.1° | 65.4° |
| H38 | C50 | C51 | H40 | 91.1° | 131.1° |
| H38 | C50 | C51 | H41 | 150.2° | 12.7° |
| H39 | C50 | C51 | H40 | 27.6° | 108.3° |
| H39 | C50 | C51 | H41 | 91.1° | 133.3° |
| H40 | C51 | N12 | H60 | 75.2° | 50.5° |
| H41 | C51 | N12 | H60 | 166.0° | 169.2° |
| H43 | C82 | C83 | H45 | 179.0° | 54.2° |
| H43 | C82 | C83 | H46 | 58.9° | 174.1° |
| H43 | C82 | N81 | H71 | 129.4° | 87.0° |
| H44 | C82 | C83 | H45 | 59.8° | 174.0° |
| H44 | C82 | C83 | H46 | 179.9° | 66.2° |
| H44 | C82 | N81 | H71 | 109.5° | 153.2° |
| H47 | C87 | C88 | H49 | 179.2° | 69.3° |
| H47 | C87 | C88 | H50 | 61.5° | 170.9° |
| H47 | C87 | N86 | H72 | 125.6° | 151.8° |
| H48 | C87 | C88 | H49 | 58.8° | 170.9° |
| H48 | C87 | C88 | H50 | 178.0° | 51.1° |
| H48 | C87 | N86 | H72 | 114.0° | 88.5° |
| H51 | C9 | H52 | H53 | 120.0° | 120.0° |
