7J8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.50Å | |
| O3 | C11 | doub | 1.21Å | 1.22Å | |
| O | C4 | sing | 1.34Å | 1.34Å | |
| C1 | N3 | sing | 1.36Å | 1.35Å | Aromatic |
| C1 | C2 | doub | 1.35Å | 1.39Å | Aromatic |
| N3 | C6 | sing | 1.36Å | 1.37Å | Aromatic |
| C11 | O2 | sing | 1.34Å | 1.32Å | |
| C11 | C10 | sing | 1.51Å | 1.51Å | |
| C4 | O1 | doub | 1.21Å | 1.22Å | |
| C4 | C3 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C2 | C5 | sing | 1.41Å | 1.43Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.50Å | |
| C6 | C5 | doub | 1.35Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.50Å | |
| C10 | C9 | sing | 1.51Å | 1.51Å | |
| C5 | C37 | sing | 1.51Å | 1.50Å | |
| C8 | C9 | doub | 1.35Å | 1.39Å | Aromatic |
| C8 | N2 | sing | 1.36Å | 1.36Å | Aromatic |
| C9 | C12 | sing | 1.41Å | 1.45Å | Aromatic |
| C37 | C38 | sing | 1.53Å | 1.52Å | |
| N2 | C13 | sing | 1.36Å | 1.35Å | Aromatic |
| C12 | C34 | sing | 1.51Å | 1.50Å | |
| C12 | C13 | doub | 1.35Å | 1.39Å | Aromatic |
| C38 | C39 | sing | 1.51Å | 1.50Å | |
| O13 | C36 | doub | 1.21Å | 1.24Å | |
| C34 | C35 | sing | 1.53Å | 1.53Å | |
| C35 | C36 | sing | 1.51Å | 1.51Å | |
| C36 | O12 | sing | 1.34Å | 1.32Å | |
| C13 | C14 | sing | 1.51Å | 1.50Å | |
| O15 | C39 | doub | 1.21Å | 1.22Å | |
| C39 | O14 | sing | 1.34Å | 1.32Å | |
| C14 | C15 | sing | 1.51Å | 1.50Å | |
| N1 | C15 | sing | 1.36Å | 1.36Å | Aromatic |
| N1 | C20 | sing | 1.36Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.35Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.51Å | 1.50Å | |
| C20 | C19 | doub | 1.35Å | 1.37Å | Aromatic |
| C21 | C22 | sing | 1.51Å | 1.50Å | |
| N | C22 | sing | 1.36Å | 1.37Å | Aromatic |
| N | C27 | sing | 1.36Å | 1.37Å | Aromatic |
| C16 | C19 | sing | 1.41Å | 1.43Å | Aromatic |
| C16 | C17 | sing | 1.51Å | 1.51Å | |
| C19 | C31 | sing | 1.51Å | 1.50Å | |
| C17 | C18 | sing | 1.51Å | 1.51Å | |
| C22 | C23 | doub | 1.35Å | 1.37Å | Aromatic |
| C31 | C32 | sing | 1.53Å | 1.51Å | |
| C27 | C26 | doub | 1.35Å | 1.38Å | Aromatic |
| C18 | O4 | sing | 1.34Å | 1.31Å | |
| C18 | O5 | doub | 1.21Å | 1.20Å | |
| O11 | C33 | doub | 1.21Å | 1.22Å | |
| C23 | C26 | sing | 1.41Å | 1.44Å | Aromatic |
| C23 | C24 | sing | 1.51Å | 1.51Å | |
| C26 | C28 | sing | 1.51Å | 1.51Å | |
| C32 | C33 | sing | 1.51Å | 1.51Å | |
| C33 | O10 | sing | 1.34Å | 1.34Å | |
| O8 | C30 | sing | 1.34Å | 1.30Å | |
| C24 | C25 | sing | 1.51Å | 1.50Å | |
| O9 | C30 | doub | 1.21Å | 1.20Å | |
| C30 | C29 | sing | 1.51Å | 1.51Å | |
| C28 | C29 | sing | 1.53Å | 1.53Å | |
| O6 | C25 | sing | 1.34Å | 1.29Å | |
| C25 | O7 | doub | 1.21Å | 1.21Å | |
| O14 | H45 | sing | 0.97Å | 0.95Å | |
| C38 | H43 | sing | 1.09Å | 1.10Å | |
| C38 | H44 | sing | 1.09Å | 1.10Å | |
| C37 | H42 | sing | 1.09Å | 1.10Å | |
| C37 | H41 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| O | H9 | sing | 0.97Å | 0.95Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| C34 | H36 | sing | 1.09Å | 1.10Å | |
| C34 | H37 | sing | 1.09Å | 1.10Å | |
| C35 | H38 | sing | 1.09Å | 1.10Å | |
| C35 | H39 | sing | 1.09Å | 1.10Å | |
| O12 | H40 | sing | 0.97Å | 0.95Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| O2 | H14 | sing | 0.97Å | 0.95Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C31 | H32 | sing | 1.09Å | 1.10Å | |
| C32 | H34 | sing | 1.09Å | 1.10Å | |
| C32 | H33 | sing | 1.09Å | 1.10Å | |
| O10 | H35 | sing | 0.97Å | 0.95Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| O4 | H19 | sing | 0.97Å | 0.95Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| C27 | H25 | sing | 1.08Å | 1.08Å | |
| C28 | H27 | sing | 1.09Å | 1.10Å | |
| C28 | H26 | sing | 1.09Å | 1.10Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C29 | H28 | sing | 1.09Å | 1.10Å | |
| O8 | H30 | sing | 0.97Å | 0.95Å | |
| C24 | H23 | sing | 1.09Å | 1.10Å | |
| C24 | H22 | sing | 1.09Å | 1.10Å | |
| O6 | H24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | N3 | 120.8° | 125.9° |
| C | C1 | C2 | 131.1° | 125.8° |
| C1 | C | H6 | 109.5° | 109.5° |
| C1 | C | H5 | 109.4° | 109.5° |
| C1 | C | H4 | 109.5° | 109.5° |
| O3 | C11 | O2 | 122.9° | 120.0° |
| O3 | C11 | C10 | 121.1° | 120.0° |
| O | C4 | O1 | 122.9° | 120.0° |
| O | C4 | C3 | 117.1° | 120.0° |
| C4 | O | H9 | 109.5° | 117.0° |
| N3 | C1 | C2 | 108.0° | 108.2° |
| C1 | N3 | C6 | 110.2° | 108.8° |
| C1 | N3 | H3 | 124.9° | 125.6° |
| C1 | C2 | C3 | 127.0° | 126.3° |
| C1 | C2 | C5 | 107.6° | 107.4° |
| N3 | C6 | C7 | 121.2° | 125.9° |
| N3 | C6 | C5 | 108.2° | 108.2° |
| C6 | N3 | H3 | 124.9° | 125.6° |
| O2 | C11 | C10 | 115.9° | 120.0° |
| C11 | O2 | H14 | 109.5° | 117.0° |
| C11 | C10 | C9 | 117.0° | 109.5° |
| C11 | C10 | H12 | 107.6° | 109.4° |
| C11 | C10 | H13 | 107.5° | 109.5° |
| O1 | C4 | C3 | 120.0° | 120.0° |
| C4 | C3 | C2 | 116.8° | 109.5° |
| C4 | C3 | H8 | 107.6° | 109.4° |
| C4 | C3 | H7 | 107.6° | 109.5° |
| C3 | C2 | C5 | 125.3° | 126.3° |
| C2 | C3 | H8 | 107.6° | 109.5° |
| C2 | C3 | H7 | 107.6° | 109.5° |
| C2 | C5 | C6 | 105.9° | 107.4° |
| C2 | C5 | C37 | 124.9° | 126.3° |
| C7 | C6 | C5 | 130.4° | 125.9° |
| C6 | C7 | C8 | 111.6° | 109.5° |
| C6 | C7 | H11 | 108.9° | 109.5° |
| C6 | C7 | H10 | 108.9° | 109.5° |
| C6 | C5 | C37 | 128.8° | 126.3° |
| C7 | C8 | C9 | 131.0° | 125.9° |
| C7 | C8 | N2 | 121.1° | 125.9° |
| C8 | C7 | H11 | 108.9° | 109.5° |
| C8 | C7 | H10 | 108.9° | 109.5° |
| C10 | C9 | C8 | 128.1° | 126.3° |
| C10 | C9 | C12 | 124.7° | 126.3° |
| C9 | C10 | H12 | 107.6° | 109.5° |
| C9 | C10 | H13 | 107.6° | 109.5° |
| C5 | C37 | C38 | 114.1° | 109.5° |
| C5 | C37 | H42 | 108.3° | 109.5° |
| C5 | C37 | H41 | 108.3° | 109.5° |
| C9 | C8 | N2 | 107.9° | 108.2° |
| C8 | C9 | C12 | 106.4° | 107.4° |
| C8 | N2 | C13 | 111.1° | 108.7° |
| C8 | N2 | H2 | 124.5° | 125.6° |
| C9 | C12 | C34 | 123.2° | 126.3° |
| C9 | C12 | C13 | 106.7° | 107.4° |
| C37 | C38 | C39 | 113.7° | 109.5° |
| C37 | C38 | H43 | 108.4° | 109.5° |
| C37 | C38 | H44 | 108.4° | 109.5° |
| C38 | C37 | H42 | 108.3° | 109.4° |
| C38 | C37 | H41 | 108.3° | 109.4° |
| N2 | C13 | C12 | 107.8° | 108.2° |
| N2 | C13 | C14 | 120.9° | 125.9° |
| C13 | N2 | H2 | 124.5° | 125.7° |
| C34 | C12 | C13 | 129.8° | 126.3° |
| C12 | C34 | C35 | 115.3° | 109.5° |
| C12 | C34 | H36 | 108.0° | 109.4° |
| C12 | C34 | H37 | 108.0° | 109.5° |
| C12 | C13 | C14 | 131.0° | 125.9° |
| C38 | C39 | O15 | 122.8° | 120.0° |
| C38 | C39 | O14 | 113.5° | 120.0° |
| C39 | C38 | H43 | 108.4° | 109.4° |
| C39 | C38 | H44 | 108.4° | 109.4° |
| O13 | C36 | C35 | 124.3° | 120.0° |
| O13 | C36 | O12 | 122.2° | 120.0° |
| C34 | C35 | C36 | 113.5° | 109.5° |
| C35 | C34 | H36 | 108.0° | 109.5° |
| C35 | C34 | H37 | 108.0° | 109.5° |
| C34 | C35 | H38 | 108.5° | 109.5° |
| C34 | C35 | H39 | 108.4° | 109.5° |
| C35 | C36 | O12 | 113.6° | 120.0° |
| C36 | C35 | H38 | 108.4° | 109.5° |
| C36 | C35 | H39 | 108.5° | 109.5° |
| C36 | O12 | H40 | 109.5° | 117.0° |
| C13 | C14 | C15 | 116.2° | 109.5° |
| C13 | C14 | H16 | 107.8° | 109.5° |
| C13 | C14 | H15 | 107.8° | 109.5° |
| O15 | C39 | O14 | 123.7° | 120.0° |
| C39 | O14 | H45 | 109.5° | 117.0° |
| C14 | C15 | N1 | 121.4° | 125.9° |
| C14 | C15 | C16 | 130.4° | 125.8° |
| C15 | C14 | H16 | 107.7° | 109.5° |
| C15 | C14 | H15 | 107.8° | 109.4° |
| C15 | N1 | C20 | 109.8° | 108.7° |
| N1 | C15 | C16 | 108.0° | 108.2° |
| C15 | N1 | H1 | 125.1° | 125.6° |
| N1 | C20 | C21 | 122.2° | 125.9° |
| N1 | C20 | C19 | 107.9° | 108.2° |
| C20 | N1 | H1 | 125.1° | 125.7° |
| C15 | C16 | C19 | 106.7° | 107.3° |
| C15 | C16 | C17 | 129.2° | 126.3° |
| C21 | C20 | C19 | 129.9° | 125.9° |
| C20 | C21 | C22 | 112.0° | 109.5° |
| C20 | C21 | H21 | 108.9° | 109.4° |
| C20 | C21 | H20 | 108.9° | 109.5° |
| C20 | C19 | C16 | 107.4° | 107.4° |
| C20 | C19 | C31 | 125.4° | 126.3° |
| C21 | C22 | N | 120.8° | 125.9° |
| C21 | C22 | C23 | 130.3° | 125.9° |
| C22 | C21 | H21 | 108.8° | 109.5° |
| C22 | C21 | H20 | 108.8° | 109.5° |
| C22 | N | C27 | 108.6° | 108.7° |
| N | C22 | C23 | 108.9° | 108.2° |
| C22 | N | H | 125.7° | 125.6° |
| N | C27 | C26 | 109.3° | 108.2° |
| C27 | N | H | 125.7° | 125.7° |
| N | C27 | H25 | 125.3° | 125.9° |
| C19 | C16 | C17 | 124.1° | 126.3° |
| C16 | C19 | C31 | 125.5° | 126.3° |
| C16 | C17 | C18 | 116.6° | 109.5° |
| C16 | C17 | H18 | 107.6° | 109.5° |
| C16 | C17 | H17 | 107.7° | 109.5° |
| C19 | C31 | C32 | 115.0° | 109.5° |
| C19 | C31 | H31 | 108.1° | 109.5° |
| C19 | C31 | H32 | 108.1° | 109.5° |
| C17 | C18 | O4 | 115.9° | 120.0° |
| C17 | C18 | O5 | 122.3° | 120.0° |
| C18 | C17 | H18 | 107.7° | 109.4° |
| C18 | C17 | H17 | 107.7° | 109.5° |
| C22 | C23 | C26 | 107.2° | 107.4° |
| C22 | C23 | C24 | 126.6° | 126.3° |
| C31 | C32 | C33 | 112.2° | 109.5° |
| C32 | C31 | H31 | 108.0° | 109.5° |
| C32 | C31 | H32 | 108.1° | 109.5° |
| C31 | C32 | H34 | 108.8° | 109.5° |
| C31 | C32 | H33 | 108.8° | 109.5° |
| C27 | C26 | C23 | 106.0° | 107.4° |
| C27 | C26 | C28 | 126.8° | 126.3° |
| C26 | C27 | H25 | 125.4° | 125.9° |
| O4 | C18 | O5 | 121.8° | 120.0° |
| C18 | O4 | H19 | 109.5° | 117.0° |
| O11 | C33 | C32 | 119.9° | 120.0° |
| O11 | C33 | O10 | 122.5° | 120.0° |
| C26 | C23 | C24 | 126.0° | 126.3° |
| C23 | C26 | C28 | 127.1° | 126.3° |
| C23 | C24 | C25 | 115.9° | 109.5° |
| C23 | C24 | H23 | 107.9° | 109.4° |
| C23 | C24 | H22 | 107.9° | 109.5° |
| C26 | C28 | C29 | 113.6° | 109.5° |
| C26 | C28 | H27 | 108.4° | 109.5° |
| C26 | C28 | H26 | 108.4° | 109.5° |
| C32 | C33 | O10 | 117.6° | 120.0° |
| C33 | C32 | H34 | 108.8° | 109.5° |
| C33 | C32 | H33 | 108.8° | 109.5° |
| C33 | O10 | H35 | 109.5° | 117.0° |
| O8 | C30 | O9 | 121.7° | 120.0° |
| O8 | C30 | C29 | 115.7° | 120.0° |
| C30 | O8 | H30 | 109.5° | 117.0° |
| C24 | C25 | O6 | 113.2° | 120.0° |
| C24 | C25 | O7 | 122.9° | 120.0° |
| C25 | C24 | H23 | 107.8° | 109.5° |
| C25 | C24 | H22 | 107.8° | 109.5° |
| O9 | C30 | C29 | 122.6° | 120.0° |
| C30 | C29 | C28 | 115.0° | 109.5° |
| C30 | C29 | H29 | 108.1° | 109.4° |
| C30 | C29 | H28 | 108.1° | 109.4° |
| C29 | C28 | H27 | 108.4° | 109.5° |
| C29 | C28 | H26 | 108.4° | 109.5° |
| C28 | C29 | H29 | 108.1° | 109.5° |
| C28 | C29 | H28 | 108.1° | 109.5° |
| O6 | C25 | O7 | 123.9° | 120.0° |
| C25 | O6 | H24 | 109.5° | 117.0° |
| H43 | C38 | H44 | 109.5° | 109.5° |
| H42 | C37 | H41 | 109.5° | 109.5° |
| H8 | C3 | H7 | 109.5° | 109.5° |
| H6 | C | H5 | 109.5° | 109.5° |
| H6 | C | H4 | 109.5° | 109.4° |
| H5 | C | H4 | 109.5° | 109.5° |
| H11 | C7 | H10 | 109.5° | 109.5° |
| H36 | C34 | H37 | 109.5° | 109.5° |
| H38 | C35 | H39 | 109.5° | 109.4° |
| H12 | C10 | H13 | 109.5° | 109.5° |
| H16 | C14 | H15 | 109.4° | 109.5° |
| H31 | C31 | H32 | 109.5° | 109.4° |
| H34 | C32 | H33 | 109.5° | 109.5° |
| H18 | C17 | H17 | 109.5° | 109.5° |
| H21 | C21 | H20 | 109.5° | 109.5° |
| H27 | C28 | H26 | 109.4° | 109.4° |
| H29 | C29 | H28 | 109.5° | 109.5° |
| H23 | C24 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | N3 | C2 | 177.1° | 179.9° |
| C | C1 | N3 | C6 | 175.4° | 180.0° |
| C | C1 | C2 | C3 | 2.0° | 0.1° |
| C | C1 | C2 | C5 | 177.0° | 179.9° |
| C | C1 | N3 | H3 | 4.5° | 0.1° |
| C1 | C | H6 | H5 | 120.0° | 120.1° |
| C1 | C | H6 | H4 | 120.0° | 119.9° |
| C1 | C | H5 | H4 | 120.0° | 120.0° |
| O3 | C11 | O2 | C10 | 177.2° | 179.9° |
| O3 | C11 | C10 | C9 | 124.0° | 0.0° |
| O3 | C11 | C10 | H12 | 2.9° | 120.1° |
| O3 | C11 | C10 | H13 | 114.9° | 120.0° |
| O3 | C11 | O2 | H14 | 0.0° | 0.1° |
| O | C4 | O1 | C3 | 179.8° | 180.0° |
| O | C4 | C3 | C2 | 19.3° | 180.0° |
| O | C4 | C3 | H8 | 101.7° | 60.0° |
| O | C4 | C3 | H7 | 140.4° | 60.0° |
| C1 | N3 | C6 | H3 | 180.0° | 179.9° |
| N3 | C1 | C2 | C3 | 174.6° | 179.9° |
| N3 | C1 | C2 | C5 | 0.4° | 0.1° |
| C1 | N3 | C6 | C7 | 173.0° | 179.8° |
| C1 | N3 | C6 | C5 | 3.0° | 0.1° |
| N3 | C1 | C | H6 | 91.5° | 90.0° |
| N3 | C1 | C | H5 | 148.5° | 150.0° |
| N3 | C1 | C | H4 | 28.5° | 29.9° |
| C2 | C1 | N3 | C6 | 1.6° | 0.0° |
| C1 | C2 | C3 | C4 | 79.6° | 90.0° |
| C1 | C2 | C3 | C5 | 174.2° | 180.0° |
| C1 | C2 | C5 | C6 | 2.2° | 0.2° |
| C1 | C2 | C5 | C37 | 170.8° | 180.0° |
| C1 | C2 | C3 | H8 | 41.5° | 29.9° |
| C1 | C2 | C3 | H7 | 159.4° | 150.0° |
| C2 | C1 | N3 | H3 | 178.4° | 179.8° |
| C2 | C1 | C | H6 | 92.2° | 90.1° |
| C2 | C1 | C | H5 | 27.8° | 29.9° |
| C2 | C1 | C | H4 | 147.8° | 150.0° |
| N3 | C6 | C5 | C2 | 3.2° | 0.2° |
| N3 | C6 | C7 | C5 | 175.0° | 179.9° |
| N3 | C6 | C7 | C8 | 100.7° | 95.1° |
| N3 | C6 | C5 | C37 | 169.4° | 180.0° |
| N3 | C6 | C7 | H11 | 139.0° | 24.9° |
| N3 | C6 | C7 | H10 | 19.6° | 145.0° |
| O2 | C11 | C10 | C9 | 58.7° | 179.9° |
| O2 | C11 | C10 | H12 | 179.8° | 60.0° |
| O2 | C11 | C10 | H13 | 62.4° | 60.0° |
| C11 | C10 | C9 | H12 | 121.1° | 120.0° |
| C11 | C10 | C9 | H13 | 121.1° | 120.0° |
| C11 | C10 | C9 | C8 | 71.9° | 90.0° |
| C11 | C10 | C9 | C12 | 119.9° | 89.8° |
| C11 | C10 | H12 | H13 | 116.6° | 119.9° |
| C10 | C11 | O2 | H14 | 177.2° | 180.0° |
| O1 | C4 | C3 | C2 | 160.8° | 0.0° |
| O1 | C4 | C3 | H8 | 78.1° | 120.0° |
| O1 | C4 | C3 | H7 | 39.8° | 120.0° |
| O1 | C4 | O | H9 | 0.0° | 0.0° |
| C4 | C3 | C2 | H8 | 121.1° | 119.9° |
| C4 | C3 | C2 | H7 | 121.0° | 120.0° |
| C4 | C3 | C2 | C5 | 106.2° | 90.0° |
| C4 | C3 | H8 | H7 | 116.7° | 120.0° |
| C3 | C4 | O | H9 | 179.9° | 180.0° |
| C3 | C2 | C5 | C6 | 173.0° | 179.8° |
| C3 | C2 | C5 | C37 | 14.1° | 0.0° |
| C2 | C3 | H8 | H7 | 116.7° | 120.1° |
| C2 | C5 | C6 | C7 | 172.4° | 179.7° |
| C2 | C5 | C6 | C37 | 172.6° | 179.8° |
| C2 | C5 | C37 | C38 | 87.0° | 90.0° |
| C2 | C5 | C37 | H42 | 33.7° | 30.0° |
| C2 | C5 | C37 | H41 | 152.3° | 150.0° |
| C5 | C2 | C3 | H8 | 132.7° | 150.1° |
| C5 | C2 | C3 | H7 | 14.8° | 30.0° |
| C6 | C7 | C8 | H11 | 120.3° | 120.0° |
| C6 | C7 | C8 | H10 | 120.3° | 120.0° |
| C7 | C6 | C5 | C37 | 15.0° | 0.1° |
| C6 | C7 | C8 | C9 | 86.3° | 85.0° |
| C6 | C7 | C8 | N2 | 91.8° | 94.7° |
| C7 | C6 | N3 | H3 | 7.0° | 0.1° |
| C6 | C7 | H11 | H10 | 119.0° | 120.0° |
| C5 | C6 | C7 | C8 | 74.3° | 85.1° |
| C6 | C5 | C37 | C38 | 101.7° | 90.3° |
| C6 | C5 | C37 | H42 | 137.7° | 149.8° |
| C6 | C5 | C37 | H41 | 19.0° | 29.7° |
| C5 | C6 | N3 | H3 | 177.0° | 180.0° |
| C5 | C6 | C7 | H11 | 46.0° | 155.0° |
| C5 | C6 | C7 | H10 | 165.4° | 34.9° |
| C7 | C8 | C9 | C10 | 15.1° | 0.0° |
| C7 | C8 | C9 | N2 | 178.2° | 179.7° |
| C7 | C8 | C9 | C12 | 175.0° | 179.9° |
| C7 | C8 | N2 | C13 | 177.2° | 180.0° |
| C8 | C7 | H11 | H10 | 119.1° | 120.0° |
| C7 | C8 | N2 | H2 | 2.8° | 0.1° |
| C10 | C9 | C8 | C12 | 169.9° | 179.9° |
| C10 | C9 | C8 | N2 | 166.7° | 179.7° |
| C10 | C9 | C12 | C34 | 19.7° | 0.0° |
| C10 | C9 | C12 | C13 | 166.3° | 179.8° |
| C9 | C10 | H12 | H13 | 116.6° | 120.0° |
| C5 | C37 | C38 | H42 | 120.7° | 120.0° |
| C5 | C37 | C38 | H41 | 120.7° | 120.0° |
| C5 | C37 | C38 | C39 | 173.3° | 180.0° |
| C5 | C37 | C38 | H43 | 66.0° | 60.0° |
| C5 | C37 | C38 | H44 | 52.7° | 60.0° |
| C5 | C37 | H42 | H41 | 117.9° | 120.1° |
| C9 | C8 | N2 | C13 | 1.2° | 0.3° |
| C8 | C9 | C12 | C34 | 170.0° | 179.9° |
| C8 | C9 | C12 | C13 | 4.1° | 0.4° |
| C9 | C8 | C7 | H11 | 153.5° | 35.0° |
| C9 | C8 | C7 | H10 | 34.0° | 155.0° |
| C9 | C8 | N2 | H2 | 178.8° | 179.8° |
| C8 | C9 | C10 | H12 | 49.2° | 150.0° |
| C8 | C9 | C10 | H13 | 167.0° | 30.0° |
| N2 | C8 | C9 | C12 | 3.2° | 0.4° |
| C8 | N2 | C13 | H2 | 180.0° | 179.9° |
| C8 | N2 | C13 | C12 | 1.5° | 0.1° |
| C8 | N2 | C13 | C14 | 173.4° | 179.9° |
| N2 | C8 | C7 | H11 | 28.5° | 145.4° |
| N2 | C8 | C7 | H10 | 147.9° | 25.3° |
| C9 | C12 | C13 | N2 | 3.4° | 0.2° |
| C9 | C12 | C34 | C13 | 172.6° | 179.7° |
| C9 | C12 | C34 | C35 | 83.8° | 89.7° |
| C9 | C12 | C13 | C14 | 170.8° | 179.8° |
| C9 | C12 | C34 | H36 | 37.1° | 30.2° |
| C9 | C12 | C34 | H37 | 155.4° | 150.3° |
| C12 | C9 | C10 | H12 | 118.9° | 30.2° |
| C12 | C9 | C10 | H13 | 1.1° | 150.2° |
| C37 | C38 | C39 | H43 | 120.6° | 120.0° |
| C37 | C38 | C39 | H44 | 120.6° | 120.0° |
| C37 | C38 | C39 | O15 | 27.5° | 0.0° |
| C37 | C38 | C39 | O14 | 154.9° | 179.7° |
| C37 | C38 | H43 | H44 | 118.1° | 120.1° |
| C38 | C37 | H42 | H41 | 117.9° | 120.0° |
| N2 | C13 | C12 | C34 | 170.1° | 180.0° |
| N2 | C13 | C12 | C14 | 174.1° | 180.0° |
| N2 | C13 | C14 | C15 | 136.2° | 95.0° |
| N2 | C13 | C14 | H16 | 102.8° | 25.0° |
| N2 | C13 | C14 | H15 | 15.2° | 145.0° |
| C12 | C34 | C35 | H36 | 120.9° | 120.0° |
| C12 | C34 | C35 | H37 | 120.9° | 120.0° |
| C12 | C34 | C35 | C36 | 168.6° | 180.0° |
| C34 | C12 | C13 | C14 | 15.7° | 0.0° |
| C12 | C34 | H36 | H37 | 117.4° | 120.0° |
| C12 | C34 | C35 | H38 | 70.8° | 60.0° |
| C12 | C34 | C35 | H39 | 48.0° | 60.0° |
| C13 | C12 | C34 | C35 | 103.6° | 90.0° |
| C12 | C13 | C14 | C15 | 37.3° | 85.0° |
| C12 | C13 | N2 | H2 | 178.5° | 179.9° |
| C13 | C12 | C34 | H36 | 135.5° | 150.0° |
| C13 | C12 | C34 | H37 | 17.2° | 30.0° |
| C12 | C13 | C14 | H16 | 83.7° | 155.0° |
| C12 | C13 | C14 | H15 | 158.3° | 35.0° |
| C38 | C39 | O15 | O14 | 177.3° | 179.7° |
| C38 | C39 | O14 | H45 | 177.5° | 179.7° |
| C39 | C38 | H43 | H44 | 118.1° | 119.9° |
| C39 | C38 | C37 | H42 | 52.7° | 60.0° |
| C39 | C38 | C37 | H41 | 66.0° | 60.0° |
| O13 | C36 | C35 | C34 | 21.4° | 0.0° |
| O13 | C36 | C35 | O12 | 179.3° | 179.9° |
| O13 | C36 | C35 | H38 | 142.0° | 120.0° |
| O13 | C36 | C35 | H39 | 99.2° | 120.0° |
| O13 | C36 | O12 | H40 | 0.0° | 0.1° |
| C34 | C35 | C36 | H38 | 120.6° | 120.0° |
| C34 | C35 | C36 | H39 | 120.6° | 120.0° |
| C34 | C35 | C36 | O12 | 159.3° | 180.0° |
| C35 | C34 | H36 | H37 | 117.3° | 120.0° |
| C34 | C35 | H38 | H39 | 118.2° | 120.0° |
| C36 | C35 | C34 | H36 | 47.8° | 60.0° |
| C36 | C35 | C34 | H37 | 70.5° | 60.0° |
| C36 | C35 | H38 | H39 | 118.2° | 119.9° |
| C35 | C36 | O12 | H40 | 179.3° | 180.0° |
| O12 | C36 | C35 | H38 | 38.7° | 59.9° |
| O12 | C36 | C35 | H39 | 80.1° | 60.0° |
| C13 | C14 | C15 | H16 | 121.0° | 120.0° |
| C13 | C14 | C15 | H15 | 121.0° | 120.0° |
| C13 | C14 | C15 | N1 | 74.3° | 94.7° |
| C13 | C14 | C15 | C16 | 100.8° | 85.0° |
| C14 | C13 | N2 | H2 | 6.6° | 0.1° |
| C13 | C14 | H16 | H15 | 116.9° | 120.0° |
| O15 | C39 | O14 | H45 | 0.0° | 0.0° |
| O15 | C39 | C38 | H43 | 148.2° | 120.0° |
| O15 | C39 | C38 | H44 | 93.1° | 120.0° |
| O14 | C39 | C38 | H43 | 34.3° | 60.3° |
| O14 | C39 | C38 | H44 | 84.4° | 59.7° |
| C14 | C15 | N1 | C16 | 176.1° | 179.8° |
| C14 | C15 | N1 | C20 | 175.4° | 180.0° |
| C14 | C15 | C16 | C19 | 172.7° | 179.9° |
| C14 | C15 | C16 | C17 | 8.3° | 0.0° |
| C15 | C14 | H16 | H15 | 116.9° | 120.0° |
| C14 | C15 | N1 | H1 | 4.6° | 0.0° |
| C15 | N1 | C20 | H1 | 180.0° | 180.0° |
| C15 | N1 | C20 | C21 | 176.8° | 179.9° |
| C15 | N1 | C20 | C19 | 1.8° | 0.0° |
| N1 | C15 | C16 | C19 | 3.0° | 0.4° |
| N1 | C15 | C16 | C17 | 176.0° | 179.8° |
| N1 | C15 | C14 | H16 | 164.7° | 145.3° |
| N1 | C15 | C14 | H15 | 46.7° | 25.3° |
| C20 | N1 | C15 | C16 | 0.8° | 0.2° |
| N1 | C20 | C21 | C19 | 178.3° | 179.9° |
| N1 | C20 | C21 | C22 | 60.7° | 94.9° |
| N1 | C20 | C19 | C16 | 3.6° | 0.3° |
| N1 | C20 | C19 | C31 | 162.3° | 179.9° |
| N1 | C20 | C21 | H21 | 59.7° | 25.1° |
| N1 | C20 | C21 | H20 | 179.0° | 145.0° |
| C15 | C16 | C19 | C20 | 4.1° | 0.4° |
| C15 | C16 | C19 | C17 | 179.0° | 179.9° |
| C15 | C16 | C19 | C31 | 161.8° | 179.9° |
| C15 | C16 | C17 | C18 | 85.2° | 90.1° |
| C16 | C15 | C14 | H16 | 20.2° | 35.0° |
| C16 | C15 | C14 | H15 | 138.2° | 155.0° |
| C16 | C15 | N1 | H1 | 179.2° | 179.8° |
| C15 | C16 | C17 | H18 | 153.8° | 150.0° |
| C15 | C16 | C17 | H17 | 35.8° | 30.0° |
| C20 | C21 | C22 | H21 | 120.4° | 120.0° |
| C20 | C21 | C22 | H20 | 120.4° | 120.0° |
| C20 | C21 | C22 | N | 77.8° | 94.7° |
| C21 | C20 | C19 | C16 | 174.9° | 179.8° |
| C21 | C20 | C19 | C31 | 19.2° | 0.2° |
| C20 | C21 | C22 | C23 | 100.7° | 85.0° |
| C21 | C20 | N1 | H1 | 3.2° | 0.1° |
| C20 | C21 | H21 | H20 | 118.9° | 119.9° |
| C19 | C20 | C21 | C22 | 117.7° | 85.0° |
| C20 | C19 | C16 | C31 | 165.9° | 179.7° |
| C20 | C19 | C16 | C17 | 174.9° | 179.7° |
| C20 | C19 | C31 | C32 | 113.7° | 89.9° |
| C19 | C20 | N1 | H1 | 178.1° | 180.0° |
| C20 | C19 | C31 | H31 | 7.1° | 150.0° |
| C20 | C19 | C31 | H32 | 125.5° | 30.1° |
| C19 | C20 | C21 | H21 | 122.0° | 155.0° |
| C19 | C20 | C21 | H20 | 2.7° | 35.1° |
| C21 | C22 | N | C23 | 178.8° | 179.7° |
| C21 | C22 | N | C27 | 176.9° | 180.0° |
| C21 | C22 | C23 | C26 | 176.7° | 179.9° |
| C21 | C22 | C23 | C24 | 9.1° | 0.0° |
| C22 | C21 | H21 | H20 | 118.8° | 120.1° |
| C21 | C22 | N | H | 3.1° | 0.0° |
| C22 | N | C27 | H | 180.0° | 180.0° |
| C22 | N | C27 | C26 | 1.2° | 0.0° |
| N | C22 | C23 | C26 | 1.9° | 0.4° |
| N | C22 | C23 | C24 | 172.2° | 179.7° |
| N | C22 | C21 | H21 | 42.6° | 145.4° |
| N | C22 | C21 | H20 | 161.8° | 25.3° |
| C22 | N | C27 | H25 | 178.8° | 179.9° |
| C27 | N | C22 | C23 | 2.0° | 0.2° |
| N | C27 | C26 | H25 | 180.0° | 179.9° |
| N | C27 | C26 | C23 | 0.0° | 0.2° |
| N | C27 | C26 | C28 | 179.8° | 180.0° |
| C19 | C16 | C17 | C18 | 93.6° | 89.8° |
| C16 | C19 | C31 | C32 | 82.9° | 89.7° |
| C16 | C19 | C31 | H31 | 156.3° | 30.3° |
| C16 | C19 | C31 | H32 | 37.9° | 150.3° |
| C19 | C16 | C17 | H18 | 27.4° | 30.2° |
| C19 | C16 | C17 | H17 | 145.4° | 150.2° |
| C17 | C16 | C19 | C31 | 19.2° | 0.1° |
| C16 | C17 | C18 | H18 | 121.0° | 120.0° |
| C16 | C17 | C18 | H17 | 121.0° | 120.0° |
| C16 | C17 | C18 | O4 | 172.3° | 180.0° |
| C16 | C17 | C18 | O5 | 9.3° | 0.1° |
| C16 | C17 | H18 | H17 | 116.8° | 120.0° |
| C19 | C31 | C32 | H31 | 120.8° | 120.0° |
| C19 | C31 | C32 | H32 | 120.8° | 120.0° |
| C19 | C31 | C32 | C33 | 167.9° | 180.0° |
| C19 | C31 | H31 | H32 | 117.5° | 120.0° |
| C19 | C31 | C32 | H34 | 47.5° | 60.0° |
| C19 | C31 | C32 | H33 | 71.7° | 60.0° |
| C17 | C18 | O4 | O5 | 178.4° | 179.9° |
| C18 | C17 | H18 | H17 | 116.8° | 120.1° |
| C17 | C18 | O4 | H19 | 178.3° | 180.0° |
| C22 | C23 | C26 | C27 | 1.2° | 0.4° |
| C22 | C23 | C26 | C24 | 174.2° | 179.9° |
| C22 | C23 | C26 | C28 | 179.0° | 179.9° |
| C22 | C23 | C24 | C25 | 116.5° | 90.0° |
| C23 | C22 | C21 | H21 | 138.9° | 35.0° |
| C23 | C22 | C21 | H20 | 19.7° | 155.0° |
| C23 | C22 | N | H | 178.1° | 179.8° |
| C22 | C23 | C24 | H23 | 122.6° | 150.0° |
| C22 | C23 | C24 | H22 | 4.4° | 30.0° |
| C31 | C32 | C33 | O11 | 24.1° | 0.0° |
| C31 | C32 | C33 | H34 | 120.4° | 120.0° |
| C31 | C32 | C33 | H33 | 120.4° | 120.0° |
| C31 | C32 | C33 | O10 | 153.3° | 180.0° |
| C32 | C31 | H31 | H32 | 117.4° | 120.0° |
| C31 | C32 | H34 | H33 | 118.8° | 120.0° |
| C27 | C26 | C23 | C28 | 179.7° | 179.8° |
| C27 | C26 | C23 | C24 | 173.0° | 179.7° |
| C27 | C26 | C28 | C29 | 72.1° | 95.0° |
| C26 | C27 | N | H | 178.8° | 180.0° |
| C27 | C26 | C28 | H27 | 48.5° | 25.0° |
| C27 | C26 | C28 | H26 | 167.2° | 145.0° |
| O4 | C18 | C17 | H18 | 51.3° | 60.1° |
| O4 | C18 | C17 | H17 | 66.6° | 60.0° |
| O5 | C18 | C17 | H18 | 130.3° | 120.1° |
| O5 | C18 | C17 | H17 | 111.7° | 119.9° |
| O5 | C18 | O4 | H19 | 0.0° | 0.1° |
| O11 | C33 | C32 | O10 | 177.4° | 180.0° |
| O11 | C33 | C32 | H34 | 96.3° | 120.0° |
| O11 | C33 | C32 | H33 | 144.5° | 120.0° |
| O11 | C33 | O10 | H35 | 0.0° | 0.0° |
| C26 | C23 | C24 | C25 | 70.4° | 89.9° |
| C23 | C26 | C28 | C29 | 108.2° | 85.2° |
| C23 | C26 | C27 | H25 | 180.0° | 179.8° |
| C23 | C26 | C28 | H27 | 131.2° | 154.7° |
| C23 | C26 | C28 | H26 | 12.5° | 34.8° |
| C26 | C23 | C24 | H23 | 50.5° | 30.1° |
| C26 | C23 | C24 | H22 | 168.7° | 150.1° |
| C24 | C23 | C26 | C28 | 6.8° | 0.0° |
| C23 | C24 | C25 | H23 | 120.9° | 120.0° |
| C23 | C24 | C25 | H22 | 121.0° | 120.0° |
| C23 | C24 | C25 | O6 | 13.7° | 180.0° |
| C23 | C24 | C25 | O7 | 167.6° | 0.0° |
| C23 | C24 | H23 | H22 | 117.1° | 120.0° |
| C26 | C28 | C29 | C30 | 70.9° | 180.0° |
| C26 | C28 | C29 | H27 | 120.6° | 120.1° |
| C26 | C28 | C29 | H26 | 120.6° | 120.0° |
| C28 | C26 | C27 | H25 | 0.2° | 0.1° |
| C26 | C28 | H27 | H26 | 118.1° | 120.0° |
| C26 | C28 | C29 | H29 | 49.9° | 60.0° |
| C26 | C28 | C29 | H28 | 168.3° | 60.0° |
| C33 | C32 | C31 | H31 | 71.2° | 60.0° |
| C33 | C32 | C31 | H32 | 47.1° | 60.0° |
| C33 | C32 | H34 | H33 | 118.7° | 120.0° |
| C32 | C33 | O10 | H35 | 177.3° | 180.0° |
| O10 | C33 | C32 | H34 | 86.3° | 60.0° |
| O10 | C33 | C32 | H33 | 32.9° | 60.0° |
| O8 | C30 | O9 | C29 | 177.4° | 179.9° |
| O8 | C30 | C29 | C28 | 36.7° | 180.0° |
| O8 | C30 | C29 | H29 | 157.5° | 60.1° |
| O8 | C30 | C29 | H28 | 84.1° | 59.9° |
| C24 | C25 | O6 | O7 | 178.7° | 179.9° |
| C25 | C24 | H23 | H22 | 117.1° | 120.0° |
| C24 | C25 | O6 | H24 | 178.7° | 180.0° |
| O9 | C30 | C29 | C28 | 145.8° | 0.0° |
| O9 | C30 | C29 | H29 | 25.0° | 120.0° |
| O9 | C30 | C29 | H28 | 93.4° | 120.0° |
| O9 | C30 | O8 | H30 | 0.0° | 0.0° |
| C30 | C29 | C28 | H29 | 120.8° | 119.9° |
| C30 | C29 | C28 | H28 | 120.8° | 120.0° |
| C30 | C29 | C28 | H27 | 49.7° | 60.0° |
| C30 | C29 | C28 | H26 | 168.5° | 60.0° |
| C30 | C29 | H29 | H28 | 117.5° | 120.0° |
| C29 | C30 | O8 | H30 | 177.5° | 180.0° |
| C29 | C28 | H27 | H26 | 118.1° | 120.0° |
| C28 | C29 | H29 | H28 | 117.5° | 120.0° |
| O6 | C25 | C24 | H23 | 134.6° | 60.0° |
| O6 | C25 | C24 | H22 | 107.3° | 60.0° |
| O7 | C25 | C24 | H23 | 46.7° | 120.0° |
| O7 | C25 | C24 | H22 | 71.4° | 120.0° |
| O7 | C25 | O6 | H24 | 0.0° | 0.1° |
| H43 | C38 | C37 | H42 | 173.3° | 180.0° |
| H43 | C38 | C37 | H41 | 54.6° | 60.0° |
| H44 | C38 | C37 | H42 | 67.9° | 60.0° |
| H44 | C38 | C37 | H41 | 173.4° | 180.0° |
| H6 | C | H5 | H4 | 120.0° | 119.9° |
| H36 | C34 | C35 | H38 | 168.3° | 179.9° |
| H36 | C34 | C35 | H39 | 72.8° | 60.0° |
| H37 | C34 | C35 | H38 | 50.0° | 60.0° |
| H37 | C34 | C35 | H39 | 168.9° | 180.0° |
| H31 | C31 | C32 | H34 | 168.4° | 180.0° |
| H31 | C31 | C32 | H33 | 49.1° | 60.0° |
| H32 | C31 | C32 | H34 | 73.3° | 60.0° |
| H32 | C31 | C32 | H33 | 167.5° | NaN° |
| H | N | C27 | H25 | 1.1° | 0.1° |
| H27 | C28 | C29 | H29 | 170.5° | 179.9° |
| H27 | C28 | C29 | H28 | 71.1° | 60.0° |
| H26 | C28 | C29 | H29 | 70.7° | 60.0° |
| H26 | C28 | C29 | H28 | 47.6° | 180.0° |
