A1AOJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.52Å | 1.54Å | |
| C2 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | N2 | sing | 1.37Å | 1.42Å | |
| N2 | C3 | sing | 1.47Å | 1.47Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| N2 | C5 | sing | 1.35Å | 1.40Å | |
| C5 | O1 | doub | 1.21Å | 1.23Å | |
| C5 | C6 | sing | 1.51Å | 1.53Å | |
| C6 | N3 | sing | 1.46Å | 1.45Å | |
| N3 | C7 | sing | 1.35Å | 1.33Å | |
| C7 | C8 | sing | 1.51Å | 1.47Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C9 | C11 | sing | 1.53Å | 1.49Å | |
| C7 | O2 | doub | 1.21Å | 1.23Å | |
| C6 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.51Å | 1.49Å | |
| C13 | N4 | doub | 1.29Å | 1.31Å | Aromatic |
| N4 | C14 | sing | 1.33Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.35Å | 1.36Å | Aromatic |
| C15 | S1 | sing | 1.76Å | 1.71Å | Aromatic |
| C14 | C16 | sing | 1.48Å | 1.47Å | |
| C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.40Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.41Å | 1.41Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.37Å | 1.38Å | Aromatic |
| C19 | N5 | sing | 1.38Å | 1.38Å | Aromatic |
| N5 | C22 | sing | 1.46Å | 1.48Å | |
| C22 | C23 | sing | 1.53Å | 1.50Å | |
| N5 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.48Å | 1.46Å | |
| C25 | C26 | doub | 1.40Å | 1.41Å | Aromatic |
| C26 | C27 | sing | 1.51Å | 1.51Å | |
| C27 | O3 | sing | 1.43Å | 1.43Å | |
| O3 | C28 | sing | 1.43Å | 1.41Å | |
| C27 | C29 | sing | 1.53Å | 1.51Å | |
| C26 | N6 | sing | 1.32Å | 1.34Å | Aromatic |
| N6 | C30 | doub | 1.32Å | 1.32Å | Aromatic |
| C30 | C31 | sing | 1.38Å | 1.37Å | Aromatic |
| C31 | C32 | doub | 1.38Å | 1.36Å | Aromatic |
| C24 | C33 | doub | 1.36Å | 1.39Å | Aromatic |
| C33 | C34 | sing | 1.51Å | 1.50Å | |
| C34 | C35 | sing | 1.53Å | 1.54Å | |
| C35 | C36 | sing | 1.53Å | 1.54Å | |
| C35 | C37 | sing | 1.53Å | 1.53Å | |
| C35 | C38 | sing | 1.53Å | 1.53Å | |
| C38 | O4 | sing | 1.45Å | 1.46Å | |
| O4 | C39 | sing | 1.34Å | 1.33Å | |
| C39 | O5 | doub | 1.21Å | 1.19Å | |
| C1 | C4 | sing | 1.52Å | 1.52Å | |
| C8 | C11 | sing | 1.53Å | 1.51Å | |
| C13 | S1 | sing | 1.71Å | 1.73Å | Aromatic |
| C16 | C21 | sing | 1.40Å | 1.40Å | Aromatic |
| C25 | C32 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | C39 | sing | 1.51Å | 1.50Å | |
| C18 | C33 | sing | 1.46Å | 1.43Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.08Å | 1.08Å | |
| C17 | H21 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H22 | sing | 1.08Å | 1.08Å | |
| C21 | H23 | sing | 1.08Å | 1.08Å | |
| C22 | H24 | sing | 1.09Å | 1.10Å | |
| C22 | H25 | sing | 1.09Å | 1.10Å | |
| C23 | H27 | sing | 1.09Å | 1.10Å | |
| C23 | H26 | sing | 1.09Å | 1.10Å | |
| C23 | H28 | sing | 1.09Å | 1.10Å | |
| C27 | H29 | sing | 1.09Å | 1.10Å | |
| C28 | H30 | sing | 1.09Å | 1.10Å | |
| C28 | H31 | sing | 1.09Å | 1.10Å | |
| C28 | H32 | sing | 1.09Å | 1.10Å | |
| C29 | H34 | sing | 1.09Å | 1.10Å | |
| C29 | H33 | sing | 1.09Å | 1.10Å | |
| C29 | H35 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C30 | H36 | sing | 1.08Å | 1.08Å | |
| C31 | H37 | sing | 1.08Å | 1.08Å | |
| C32 | H38 | sing | 1.08Å | 1.08Å | |
| C34 | H40 | sing | 1.09Å | 1.10Å | |
| C34 | H39 | sing | 1.09Å | 1.10Å | |
| C36 | H41 | sing | 1.09Å | 1.10Å | |
| C36 | H43 | sing | 1.09Å | 1.10Å | |
| C36 | H42 | sing | 1.09Å | 1.10Å | |
| C37 | H45 | sing | 1.09Å | 1.10Å | |
| C37 | H44 | sing | 1.09Å | 1.10Å | |
| C37 | H46 | sing | 1.09Å | 1.10Å | |
| C38 | H48 | sing | 1.09Å | 1.10Å | |
| C38 | H47 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| N1 | H4 | sing | 1.01Å | 1.00Å | |
| N3 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N1 | 109.9° | 109.6° |
| C2 | C1 | C4 | 111.6° | 111.6° |
| C1 | C2 | C39 | 109.0° | 109.9° |
| C2 | C1 | H1 | 109.0° | 109.0° |
| C2 | C1 | H2 | 108.9° | 109.1° |
| C1 | C2 | H3 | 109.6° | 109.6° |
| C2 | N1 | N2 | 108.7° | 110.4° |
| N1 | C2 | C39 | 107.6° | 109.1° |
| N1 | C2 | H3 | 110.5° | 109.3° |
| C2 | N1 | H4 | 109.7° | 111.0° |
| N1 | N2 | C3 | 116.3° | 119.2° |
| N1 | N2 | C5 | 119.5° | 119.9° |
| N2 | N1 | H4 | 109.7° | 111.0° |
| N2 | C3 | C4 | 108.2° | 108.6° |
| C3 | N2 | C5 | 124.2° | 120.9° |
| N2 | C3 | H5 | 109.8° | 109.6° |
| N2 | C3 | H6 | 109.8° | 109.8° |
| C3 | C4 | C1 | 109.6° | 110.9° |
| C4 | C3 | H5 | 109.8° | 109.6° |
| C4 | C3 | H6 | 109.8° | 109.6° |
| C3 | C4 | H8 | 109.5° | 109.2° |
| C3 | C4 | H7 | 109.4° | 109.2° |
| N2 | C5 | O1 | 120.4° | 120.1° |
| N2 | C5 | C6 | 117.7° | 119.9° |
| O1 | C5 | C6 | 121.9° | 120.1° |
| C5 | C6 | N3 | 109.4° | 109.4° |
| C5 | C6 | C12 | 109.9° | 109.9° |
| C5 | C6 | H9 | 108.4° | 109.3° |
| C6 | N3 | C7 | 120.6° | 120.0° |
| N3 | C6 | C12 | 111.3° | 109.4° |
| N3 | C6 | H9 | 109.4° | 109.4° |
| C6 | N3 | H10 | 119.7° | 120.0° |
| N3 | C7 | C8 | 115.6° | 120.0° |
| N3 | C7 | O2 | 121.8° | 120.0° |
| C7 | N3 | H10 | 119.7° | 120.0° |
| C7 | C8 | C9 | 118.6° | 117.5° |
| C8 | C7 | O2 | 122.5° | 120.0° |
| C7 | C8 | C11 | 117.8° | 117.5° |
| C7 | C8 | H11 | 116.9° | 115.5° |
| C8 | C9 | C10 | 120.6° | 117.5° |
| C8 | C9 | C11 | 60.0° | 60.0° |
| C9 | C8 | C11 | 58.8° | 60.0° |
| C9 | C8 | H11 | 115.9° | 117.5° |
| C8 | C9 | H12 | 114.3° | 117.5° |
| C10 | C9 | C11 | 121.8° | 117.5° |
| C9 | C10 | H15 | 109.5° | 109.4° |
| C9 | C10 | H14 | 109.5° | 109.4° |
| C9 | C10 | H13 | 109.5° | 109.4° |
| C10 | C9 | H12 | 114.5° | 115.6° |
| C9 | C11 | C8 | 61.2° | 60.0° |
| C9 | C11 | H17 | 119.8° | 117.5° |
| C9 | C11 | H16 | 119.8° | 117.5° |
| C11 | C9 | H12 | 114.9° | 117.5° |
| C6 | C12 | C13 | 108.6° | 108.9° |
| C6 | C12 | H19 | 109.7° | 109.5° |
| C6 | C12 | H18 | 109.7° | 109.5° |
| C12 | C6 | H9 | 108.3° | 109.3° |
| C12 | C13 | N4 | 123.9° | 124.1° |
| C12 | C13 | S1 | 121.0° | 125.2° |
| C13 | C12 | H19 | 109.7° | 109.6° |
| C13 | C12 | H18 | 109.7° | 109.6° |
| C13 | N4 | C14 | 110.0° | 117.1° |
| N4 | C13 | S1 | 114.9° | 110.6° |
| N4 | C14 | C15 | 115.1° | 114.1° |
| N4 | C14 | C16 | 118.2° | 122.0° |
| C14 | C15 | S1 | 110.6° | 107.9° |
| C15 | C14 | C16 | 126.6° | 124.0° |
| C14 | C15 | H20 | 124.7° | 126.1° |
| C15 | S1 | C13 | 89.4° | 90.4° |
| S1 | C15 | H20 | 124.7° | 126.1° |
| C14 | C16 | C17 | 119.9° | 119.3° |
| C14 | C16 | C21 | 120.4° | 120.6° |
| C16 | C17 | C18 | 120.0° | 119.4° |
| C17 | C16 | C21 | 119.6° | 120.1° |
| C16 | C17 | H21 | 120.0° | 120.3° |
| C17 | C18 | C19 | 119.0° | 119.9° |
| C17 | C18 | C33 | 133.5° | 133.7° |
| C18 | C17 | H21 | 120.0° | 120.3° |
| C18 | C19 | C20 | 121.7° | 119.6° |
| C18 | C19 | N5 | 107.9° | 107.3° |
| C19 | C18 | C33 | 107.5° | 106.4° |
| C19 | C20 | C21 | 117.6° | 120.3° |
| C20 | C19 | N5 | 130.4° | 133.2° |
| C19 | C20 | H22 | 121.2° | 119.9° |
| C20 | C21 | C16 | 122.1° | 120.6° |
| C21 | C20 | H22 | 121.2° | 119.9° |
| C20 | C21 | H23 | 118.9° | 119.7° |
| C19 | N5 | C22 | 124.6° | 125.0° |
| C19 | N5 | C24 | 108.6° | 109.9° |
| N5 | C22 | C23 | 111.6° | 109.5° |
| C22 | N5 | C24 | 126.7° | 125.1° |
| N5 | C22 | H24 | 108.9° | 109.5° |
| N5 | C22 | H25 | 108.9° | 109.4° |
| C23 | C22 | H24 | 108.9° | 109.5° |
| C23 | C22 | H25 | 108.9° | 109.5° |
| C22 | C23 | H27 | 109.5° | 109.5° |
| C22 | C23 | H26 | 109.5° | 109.5° |
| C22 | C23 | H28 | 109.5° | 109.5° |
| N5 | C24 | C25 | 123.8° | 125.2° |
| N5 | C24 | C33 | 109.3° | 109.6° |
| C24 | C25 | C26 | 123.6° | 120.5° |
| C25 | C24 | C33 | 126.6° | 125.2° |
| C24 | C25 | C32 | 118.1° | 120.6° |
| C25 | C26 | C27 | 122.6° | 119.7° |
| C25 | C26 | N6 | 120.5° | 120.5° |
| C26 | C25 | C32 | 118.2° | 118.9° |
| C26 | C27 | O3 | 107.3° | 109.4° |
| C26 | C27 | C29 | 111.6° | 109.5° |
| C27 | C26 | N6 | 116.9° | 119.8° |
| C26 | C27 | H29 | 108.9° | 109.4° |
| C27 | O3 | C28 | 113.1° | 114.0° |
| O3 | C27 | C29 | 110.1° | 109.5° |
| O3 | C27 | H29 | 110.0° | 109.5° |
| O3 | C28 | H30 | 109.5° | 109.5° |
| O3 | C28 | H31 | 109.5° | 109.5° |
| O3 | C28 | H32 | 109.5° | 109.5° |
| C29 | C27 | H29 | 108.9° | 109.5° |
| C27 | C29 | H34 | 109.5° | 109.5° |
| C27 | C29 | H33 | 109.5° | 109.5° |
| C27 | C29 | H35 | 109.4° | 109.5° |
| C26 | N6 | C30 | 119.3° | 121.9° |
| N6 | C30 | C31 | 123.9° | 121.1° |
| N6 | C30 | H36 | 118.1° | 119.5° |
| C30 | C31 | C32 | 117.7° | 119.3° |
| C31 | C30 | H36 | 118.1° | 119.4° |
| C30 | C31 | H37 | 121.1° | 120.4° |
| C31 | C32 | C25 | 120.3° | 118.2° |
| C32 | C31 | H37 | 121.1° | 120.3° |
| C31 | C32 | H38 | 119.9° | 120.9° |
| C24 | C33 | C34 | 126.9° | 126.6° |
| C24 | C33 | C18 | 106.6° | 106.9° |
| C33 | C34 | C35 | 115.9° | 110.0° |
| C34 | C33 | C18 | 126.5° | 126.5° |
| C33 | C34 | H40 | 107.9° | 109.4° |
| C33 | C34 | H39 | 107.8° | 109.4° |
| C34 | C35 | C36 | 108.1° | 109.5° |
| C34 | C35 | C37 | 109.1° | 109.5° |
| C34 | C35 | C38 | 112.2° | 109.5° |
| C35 | C34 | H40 | 107.9° | 109.3° |
| C35 | C34 | H39 | 107.9° | 109.4° |
| C36 | C35 | C37 | 109.0° | 109.5° |
| C36 | C35 | C38 | 109.1° | 109.5° |
| C35 | C36 | H41 | 109.5° | 109.5° |
| C35 | C36 | H43 | 109.5° | 109.5° |
| C35 | C36 | H42 | 109.5° | 109.5° |
| C37 | C35 | C38 | 109.2° | 109.5° |
| C35 | C37 | H45 | 109.5° | 109.5° |
| C35 | C37 | H44 | 109.4° | 109.5° |
| C35 | C37 | H46 | 109.5° | 109.5° |
| C35 | C38 | O4 | 106.9° | 109.4° |
| C35 | C38 | H48 | 110.1° | 109.5° |
| C35 | C38 | H47 | 110.1° | 109.5° |
| C38 | O4 | C39 | 115.9° | 117.5° |
| O4 | C38 | H48 | 110.1° | 109.5° |
| O4 | C38 | H47 | 110.1° | 109.5° |
| O4 | C39 | O5 | 124.6° | 120.3° |
| O4 | C39 | C2 | 110.9° | 119.4° |
| O5 | C39 | C2 | 124.4° | 120.3° |
| C4 | C1 | H1 | 108.9° | 109.0° |
| C4 | C1 | H2 | 108.9° | 109.0° |
| C1 | C4 | H8 | 109.4° | 109.2° |
| C1 | C4 | H7 | 109.5° | 109.2° |
| C8 | C11 | H17 | 119.8° | 117.5° |
| C8 | C11 | H16 | 119.8° | 117.5° |
| C11 | C8 | H11 | 116.2° | 117.5° |
| C16 | C21 | H23 | 119.0° | 119.6° |
| C25 | C32 | H38 | 119.8° | 120.9° |
| C39 | C2 | H3 | 110.1° | 109.3° |
| H1 | C1 | H2 | 109.5° | 109.0° |
| H15 | C10 | H14 | 109.5° | 109.5° |
| H15 | C10 | H13 | 109.5° | 109.5° |
| H14 | C10 | H13 | 109.5° | 109.5° |
| H17 | C11 | H16 | 109.5° | 115.6° |
| H19 | C12 | H18 | 109.5° | 109.7° |
| H24 | C22 | H25 | 109.5° | 109.4° |
| H27 | C23 | H26 | 109.5° | 109.5° |
| H27 | C23 | H28 | 109.4° | 109.4° |
| H26 | C23 | H28 | 109.5° | 109.4° |
| H30 | C28 | H31 | 109.5° | 109.5° |
| H30 | C28 | H32 | 109.5° | 109.4° |
| H31 | C28 | H32 | 109.4° | 109.5° |
| H34 | C29 | H33 | 109.4° | 109.5° |
| H34 | C29 | H35 | 109.5° | 109.5° |
| H33 | C29 | H35 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.7° |
| H40 | C34 | H39 | 109.5° | 109.3° |
| H41 | C36 | H43 | 109.5° | 109.5° |
| H41 | C36 | H42 | 109.5° | 109.5° |
| H43 | C36 | H42 | 109.4° | 109.4° |
| H45 | C37 | H44 | 109.5° | 109.4° |
| H45 | C37 | H46 | 109.5° | 109.5° |
| H44 | C37 | H46 | 109.5° | 109.5° |
| H48 | C38 | H47 | 109.4° | 109.5° |
| H8 | C4 | H7 | 109.5° | 109.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N1 | C39 | 118.6° | 120.4° |
| C1 | C2 | N1 | H3 | 121.1° | 120.1° |
| C1 | C2 | N1 | N2 | 56.9° | 65.8° |
| C2 | C1 | C4 | C3 | 53.5° | 21.2° |
| C1 | C2 | C39 | O4 | 66.0° | 164.2° |
| C1 | C2 | C39 | O5 | 110.1° | 15.8° |
| C2 | C1 | C4 | H1 | 120.3° | 120.5° |
| C2 | C1 | C4 | H2 | 120.3° | 120.6° |
| C1 | C2 | C39 | H3 | 120.3° | 120.3° |
| C2 | C1 | H1 | H2 | 119.0° | 118.9° |
| C2 | C1 | C4 | H8 | 66.5° | 99.1° |
| C2 | C1 | C4 | H7 | 173.5° | 141.6° |
| C1 | C2 | N1 | H4 | 176.8° | 170.7° |
| C2 | N1 | N2 | H4 | 119.9° | 123.5° |
| C2 | N1 | N2 | C3 | 62.3° | 28.5° |
| C2 | N1 | N2 | C5 | 115.6° | 151.5° |
| N1 | C2 | C39 | O4 | 174.8° | 44.0° |
| N1 | C2 | C39 | O5 | 9.1° | 136.0° |
| N1 | C2 | C1 | C4 | 55.6° | 37.9° |
| N1 | C2 | C39 | H3 | 120.6° | 119.5° |
| N1 | C2 | C1 | H1 | 64.7° | 82.6° |
| N1 | C2 | C1 | H2 | 175.9° | 158.5° |
| N1 | N2 | C3 | C5 | 177.7° | 180.0° |
| N1 | N2 | C3 | C4 | 60.0° | 32.1° |
| N1 | N2 | C5 | O1 | 175.8° | 178.5° |
| N1 | N2 | C5 | C6 | 7.4° | 1.6° |
| N2 | N1 | C2 | C39 | 175.5° | 173.8° |
| N2 | N1 | C2 | H3 | 64.2° | 54.3° |
| N1 | N2 | C3 | H5 | 179.8° | 151.8° |
| N1 | N2 | C3 | H6 | 59.8° | 87.7° |
| N2 | C3 | C4 | H5 | 119.8° | 119.7° |
| N2 | C3 | C4 | H6 | 119.8° | 119.9° |
| C3 | N2 | C5 | O1 | 6.5° | 1.5° |
| C3 | N2 | C5 | C6 | 170.3° | 178.4° |
| N2 | C3 | C4 | C1 | 52.8° | 56.9° |
| N2 | C3 | H5 | H6 | 120.6° | 120.6° |
| N2 | C3 | C4 | H8 | 67.3° | 63.5° |
| N2 | C3 | C4 | H7 | 172.8° | 177.3° |
| C3 | N2 | N1 | H4 | 177.8° | 152.0° |
| C4 | C3 | N2 | C5 | 117.8° | 147.9° |
| C3 | C4 | C1 | H8 | 120.0° | 120.4° |
| C3 | C4 | C1 | H7 | 120.0° | 120.4° |
| C3 | C4 | C1 | H1 | 66.8° | 141.8° |
| C3 | C4 | C1 | H2 | 173.8° | 99.3° |
| C4 | C3 | H5 | H6 | 120.6° | 120.3° |
| C3 | C4 | H8 | H7 | 119.9° | 119.3° |
| N2 | C5 | O1 | C6 | 176.6° | 179.9° |
| N2 | C5 | C6 | N3 | 146.2° | 74.0° |
| N2 | C5 | C6 | C12 | 91.3° | 165.9° |
| C5 | N2 | C3 | H5 | 2.0° | 28.2° |
| C5 | N2 | C3 | H6 | 122.4° | 92.3° |
| N2 | C5 | C6 | H9 | 26.9° | 45.9° |
| C5 | N2 | N1 | H4 | 4.3° | 28.0° |
| O1 | C5 | C6 | N3 | 37.1° | 105.9° |
| O1 | C5 | C6 | C12 | 85.4° | 14.2° |
| O1 | C5 | C6 | H9 | 156.4° | 134.2° |
| C5 | C6 | N3 | C12 | 121.7° | 120.4° |
| C5 | C6 | N3 | H9 | 118.7° | 119.8° |
| C5 | C6 | N3 | C7 | 88.1° | 54.9° |
| C5 | C6 | C12 | H9 | 118.3° | 120.0° |
| C5 | C6 | C12 | C13 | 143.3° | 151.5° |
| C5 | C6 | C12 | H19 | 96.9° | 31.6° |
| C5 | C6 | C12 | H18 | 23.4° | 88.7° |
| C5 | C6 | N3 | H10 | 91.9° | 125.1° |
| C6 | N3 | C7 | H10 | 180.0° | 180.0° |
| C6 | N3 | C7 | C8 | 170.2° | 175.0° |
| C6 | N3 | C7 | O2 | 8.9° | 5.1° |
| N3 | C6 | C12 | H9 | 120.3° | 119.8° |
| N3 | C6 | C12 | C13 | 95.3° | 88.4° |
| N3 | C6 | C12 | H19 | 24.6° | 151.8° |
| N3 | C6 | C12 | H18 | 144.8° | 31.5° |
| N3 | C7 | C8 | O2 | 179.1° | 179.9° |
| N3 | C7 | C8 | C9 | 135.5° | 180.0° |
| C7 | N3 | C6 | C12 | 150.2° | 65.5° |
| N3 | C7 | C8 | C11 | 156.9° | 111.4° |
| C7 | N3 | C6 | H9 | 30.5° | 174.7° |
| N3 | C7 | C8 | H11 | 11.1° | 34.3° |
| C7 | C8 | C9 | C11 | 106.9° | 107.5° |
| C7 | C8 | C9 | H11 | 146.9° | 145.0° |
| C7 | C8 | C9 | C10 | 141.7° | 145.0° |
| C7 | C8 | C11 | H11 | 146.0° | 145.0° |
| C7 | C8 | C11 | H17 | 1.6° | 145.0° |
| C7 | C8 | C11 | H16 | 142.0° | 0.1° |
| C7 | C8 | C9 | H12 | 1.0° | 0.0° |
| C8 | C7 | N3 | H10 | 9.8° | 5.0° |
| C8 | C9 | C10 | C11 | 71.6° | 68.6° |
| C8 | C9 | C10 | H12 | 142.6° | 145.7° |
| C8 | C9 | C11 | H12 | 104.8° | 107.5° |
| C9 | C8 | C7 | O2 | 43.6° | 0.1° |
| C9 | C8 | C11 | H11 | 105.7° | 107.5° |
| C8 | C9 | C10 | H15 | 180.0° | 60.0° |
| C8 | C9 | C10 | H14 | 60.0° | 180.0° |
| C8 | C9 | C10 | H13 | 60.0° | 60.0° |
| C9 | C8 | C11 | H17 | 109.8° | 107.5° |
| C9 | C8 | C11 | H16 | 109.8° | 107.5° |
| C10 | C9 | C11 | H12 | 145.7° | 145.1° |
| C9 | C10 | H15 | H14 | 120.0° | 119.9° |
| C9 | C10 | H15 | H13 | 120.0° | 120.0° |
| C9 | C10 | H14 | H13 | 120.0° | 120.0° |
| C10 | C9 | C11 | H17 | 140.7° | 0.0° |
| C10 | C9 | C11 | H16 | 0.3° | 145.0° |
| C10 | C9 | C8 | H11 | 5.2° | 0.0° |
| C11 | C9 | C10 | H15 | 108.4° | 8.6° |
| C11 | C9 | C10 | H14 | 131.6° | 111.4° |
| C11 | C9 | C10 | H13 | 11.6° | 128.6° |
| C9 | C11 | H17 | H16 | 144.1° | 145.6° |
| O2 | C7 | C8 | C11 | 24.0° | 68.7° |
| O2 | C7 | C8 | H11 | 169.8° | 145.7° |
| O2 | C7 | N3 | H10 | 171.1° | 174.9° |
| C6 | C12 | C13 | H19 | 119.8° | 119.8° |
| C6 | C12 | C13 | H18 | 119.9° | 119.8° |
| C6 | C12 | C13 | N4 | 111.8° | 5.3° |
| C6 | C12 | C13 | S1 | 63.0° | 174.6° |
| C6 | C12 | H19 | H18 | 120.4° | 120.2° |
| C12 | C6 | N3 | H10 | 29.8° | 114.5° |
| C12 | C13 | N4 | S1 | 175.0° | 179.9° |
| C12 | C13 | N4 | C14 | 177.3° | 179.4° |
| C12 | C13 | S1 | C15 | 176.5° | 179.4° |
| C13 | C12 | H19 | H18 | 120.4° | 120.3° |
| C13 | C12 | C6 | H9 | 25.0° | 31.5° |
| C13 | N4 | C14 | C15 | 2.4° | 0.3° |
| N4 | C13 | S1 | C15 | 1.3° | 0.7° |
| C13 | N4 | C14 | C16 | 179.2° | 179.3° |
| N4 | C13 | C12 | H19 | 128.4° | 114.5° |
| N4 | C13 | C12 | H18 | 8.1° | 125.1° |
| N4 | C14 | C15 | C16 | 176.4° | 179.6° |
| N4 | C14 | C15 | S1 | 1.4° | 0.2° |
| N4 | C14 | C16 | C17 | 17.8° | 5.1° |
| C14 | N4 | C13 | S1 | 2.3° | 0.7° |
| N4 | C14 | C16 | C21 | 164.7° | 174.9° |
| N4 | C14 | C15 | H20 | 178.6° | 179.7° |
| C14 | C15 | S1 | H20 | 180.0° | 179.9° |
| C15 | C14 | C16 | C17 | 158.5° | 175.4° |
| C14 | C15 | S1 | C13 | 0.1° | 0.5° |
| C15 | C14 | C16 | C21 | 18.9° | 4.6° |
| S1 | C15 | C14 | C16 | 177.9° | 179.8° |
| C14 | C16 | C17 | C21 | 177.5° | 180.0° |
| C14 | C16 | C17 | C18 | 178.2° | 179.5° |
| C14 | C16 | C21 | C20 | 176.9° | 179.1° |
| C16 | C14 | C15 | H20 | 2.1° | 0.1° |
| C14 | C16 | C17 | H21 | 1.8° | 0.5° |
| C14 | C16 | C21 | H23 | 3.1° | 1.0° |
| C16 | C17 | C18 | H21 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.7° | 0.6° |
| C17 | C16 | C21 | C20 | 0.6° | 0.9° |
| C16 | C17 | C18 | C33 | 178.4° | 178.9° |
| C17 | C16 | C21 | H23 | 179.4° | 179.1° |
| C17 | C18 | C19 | C33 | 179.3° | 179.6° |
| C17 | C18 | C19 | C20 | 0.6° | 1.3° |
| C17 | C18 | C19 | N5 | 179.8° | 178.6° |
| C17 | C18 | C33 | C24 | 179.1° | 179.0° |
| C17 | C18 | C33 | C34 | 0.8° | 1.5° |
| C18 | C17 | C16 | C21 | 0.7° | 0.5° |
| C18 | C19 | C20 | N5 | 179.5° | 180.0° |
| C18 | C19 | C20 | C21 | 1.8° | 0.9° |
| C18 | C19 | N5 | C22 | 179.1° | 178.6° |
| C18 | C19 | N5 | C24 | 0.9° | 1.4° |
| C19 | C18 | C33 | C24 | 1.7° | 1.5° |
| C19 | C18 | C33 | C34 | 180.0° | 178.1° |
| C19 | C18 | C17 | H21 | 179.3° | 179.3° |
| C18 | C19 | C20 | H22 | 178.2° | 179.1° |
| C19 | C20 | C21 | H22 | 180.0° | 180.0° |
| C20 | C19 | N5 | C22 | 1.3° | 1.4° |
| C20 | C19 | N5 | C24 | 178.7° | 178.6° |
| C19 | C20 | C21 | C16 | 1.8° | 0.2° |
| C20 | C19 | C18 | C33 | 179.9° | 178.3° |
| C19 | C20 | C21 | H23 | 178.2° | 179.8° |
| C21 | C20 | C19 | N5 | 178.7° | 179.0° |
| C20 | C21 | C16 | H23 | 180.0° | 180.0° |
| C19 | N5 | C22 | C24 | 180.0° | 179.9° |
| C19 | N5 | C22 | C23 | 78.3° | 90.0° |
| C19 | N5 | C24 | C25 | 176.0° | 179.5° |
| C19 | N5 | C24 | C33 | 2.0° | 0.5° |
| N5 | C19 | C18 | C33 | 0.5° | 1.7° |
| N5 | C19 | C20 | H22 | 1.3° | 0.9° |
| C19 | N5 | C22 | H24 | 161.4° | 30.1° |
| C19 | N5 | C22 | H25 | 42.0° | 150.0° |
| N5 | C22 | C23 | H24 | 120.3° | 120.0° |
| N5 | C22 | C23 | H25 | 120.3° | 120.0° |
| C22 | N5 | C24 | C25 | 4.0° | 0.5° |
| C22 | N5 | C24 | C33 | 178.0° | 179.5° |
| N5 | C22 | H24 | H25 | 119.0° | 120.0° |
| N5 | C22 | C23 | H27 | 180.0° | 179.9° |
| N5 | C22 | C23 | H26 | 60.0° | 60.0° |
| N5 | C22 | C23 | H28 | 60.0° | 60.0° |
| C23 | C22 | N5 | C24 | 101.7° | 90.0° |
| C23 | C22 | H24 | H25 | 119.0° | 120.0° |
| C22 | C23 | H27 | H26 | 120.0° | 120.1° |
| C22 | C23 | H27 | H28 | 120.0° | 120.0° |
| C22 | C23 | H26 | H28 | 120.0° | 120.0° |
| N5 | C24 | C25 | C33 | 172.9° | 180.0° |
| N5 | C24 | C25 | C26 | 68.2° | 90.0° |
| N5 | C24 | C33 | C34 | 179.4° | 178.9° |
| N5 | C24 | C25 | C32 | 110.4° | 89.8° |
| N5 | C24 | C33 | C18 | 2.3° | 0.6° |
| C24 | N5 | C22 | H24 | 18.6° | 150.0° |
| C24 | N5 | C22 | H25 | 138.0° | 30.0° |
| C24 | C25 | C26 | C32 | 178.6° | 179.7° |
| C24 | C25 | C26 | C27 | 0.5° | 0.0° |
| C24 | C25 | C26 | N6 | 179.2° | 180.0° |
| C24 | C25 | C32 | C31 | 179.3° | 180.0° |
| C25 | C24 | C33 | C34 | 5.7° | 1.1° |
| C25 | C24 | C33 | C18 | 176.1° | 179.4° |
| C24 | C25 | C32 | H38 | 0.7° | 0.1° |
| C25 | C26 | C27 | N6 | 179.7° | 180.0° |
| C25 | C26 | C27 | O3 | 111.5° | 135.0° |
| C25 | C26 | C27 | C29 | 127.8° | 105.0° |
| C25 | C26 | N6 | C30 | 0.4° | 0.0° |
| C26 | C25 | C32 | C31 | 0.6° | 0.2° |
| C26 | C25 | C24 | C33 | 118.9° | 90.0° |
| C25 | C26 | C27 | H29 | 7.5° | 15.0° |
| C26 | C25 | C32 | H38 | 179.4° | 179.7° |
| C26 | C27 | O3 | C29 | 121.7° | 120.0° |
| C26 | C27 | O3 | H29 | 118.4° | 119.9° |
| C26 | C27 | O3 | C28 | 162.8° | 150.0° |
| C26 | C27 | C29 | H29 | 120.3° | 120.0° |
| C27 | C26 | N6 | C30 | 179.4° | 180.0° |
| C27 | C26 | C25 | C32 | 179.1° | 179.8° |
| C26 | C27 | C29 | H34 | 180.0° | 60.0° |
| C26 | C27 | C29 | H33 | 60.0° | 180.0° |
| C26 | C27 | C29 | H35 | 60.0° | 60.0° |
| O3 | C27 | C29 | H29 | 120.7° | 120.1° |
| O3 | C27 | C26 | N6 | 68.2° | 45.0° |
| C27 | O3 | C28 | H30 | 180.0° | 60.0° |
| C27 | O3 | C28 | H31 | 60.0° | 180.0° |
| C27 | O3 | C28 | H32 | 60.0° | 59.9° |
| O3 | C27 | C29 | H34 | 60.9° | 180.0° |
| O3 | C27 | C29 | H33 | 59.1° | 60.0° |
| O3 | C27 | C29 | H35 | 179.1° | 60.0° |
| C28 | O3 | C27 | C29 | 75.5° | 90.0° |
| C28 | O3 | C27 | H29 | 44.5° | 30.1° |
| O3 | C28 | H30 | H31 | 120.0° | 120.0° |
| O3 | C28 | H30 | H32 | 120.0° | 120.0° |
| O3 | C28 | H31 | H32 | 120.0° | 120.1° |
| C29 | C27 | C26 | N6 | 52.5° | 75.0° |
| C27 | C29 | H34 | H33 | 120.0° | 120.0° |
| C27 | C29 | H34 | H35 | 120.0° | 120.0° |
| C27 | C29 | H33 | H35 | 120.0° | 120.0° |
| C26 | N6 | C30 | C31 | 0.1° | 0.2° |
| N6 | C26 | C25 | C32 | 0.6° | 0.2° |
| N6 | C26 | C27 | H29 | 172.8° | 165.0° |
| C26 | N6 | C30 | H36 | 179.8° | 180.0° |
| N6 | C30 | C31 | H36 | 180.0° | 179.8° |
| N6 | C30 | C31 | C32 | 0.1° | 0.2° |
| N6 | C30 | C31 | H37 | 179.9° | 179.8° |
| C30 | C31 | C32 | H37 | 180.0° | 180.0° |
| C30 | C31 | C32 | C25 | 0.3° | 0.0° |
| C30 | C31 | C32 | H38 | 179.7° | 179.9° |
| C31 | C32 | C25 | H38 | 180.0° | 179.9° |
| C32 | C31 | C30 | H36 | 179.9° | 180.0° |
| C24 | C33 | C34 | C18 | 178.0° | 179.4° |
| C24 | C33 | C34 | C35 | 90.9° | 100.2° |
| C33 | C24 | C25 | C32 | 62.5° | 90.3° |
| C24 | C33 | C34 | H40 | 30.1° | 139.7° |
| C24 | C33 | C34 | H39 | 148.2° | 19.9° |
| C33 | C34 | C35 | H40 | 120.9° | 120.1° |
| C33 | C34 | C35 | H39 | 120.9° | 120.2° |
| C33 | C34 | C35 | C36 | 178.8° | 45.0° |
| C33 | C34 | C35 | C37 | 62.7° | 75.0° |
| C33 | C34 | C35 | C38 | 58.5° | 165.0° |
| C33 | C34 | H40 | H39 | 117.1° | 119.8° |
| C34 | C35 | C36 | C37 | 118.5° | 120.0° |
| C34 | C35 | C36 | C38 | 122.3° | 120.0° |
| C34 | C35 | C37 | C38 | 123.0° | 120.0° |
| C34 | C35 | C38 | O4 | 69.2° | 107.0° |
| C35 | C34 | C33 | C18 | 87.1° | 80.3° |
| C35 | C34 | H40 | H39 | 117.1° | 119.7° |
| C34 | C35 | C36 | H41 | 180.0° | 60.0° |
| C34 | C35 | C36 | H43 | 60.0° | 180.0° |
| C34 | C35 | C36 | H42 | 60.0° | 60.0° |
| C34 | C35 | C37 | H45 | 180.0° | 60.0° |
| C34 | C35 | C37 | H44 | 60.0° | 179.9° |
| C34 | C35 | C37 | H46 | 60.0° | 60.0° |
| C34 | C35 | C38 | H48 | 50.4° | 13.0° |
| C34 | C35 | C38 | H47 | 171.1° | 133.0° |
| C36 | C35 | C37 | C38 | 119.1° | 120.0° |
| C36 | C35 | C38 | O4 | 50.5° | 13.0° |
| C36 | C35 | C34 | H40 | 60.2° | 75.1° |
| C36 | C35 | C34 | H39 | 57.9° | 165.2° |
| C35 | C36 | H41 | H43 | 120.0° | 120.1° |
| C35 | C36 | H41 | H42 | 120.0° | 120.0° |
| C35 | C36 | H43 | H42 | 120.0° | 120.0° |
| C36 | C35 | C37 | H45 | 62.1° | 60.0° |
| C36 | C35 | C37 | H44 | 177.9° | 59.9° |
| C36 | C35 | C37 | H46 | 57.9° | 180.0° |
| C36 | C35 | C38 | H48 | 170.1° | 133.0° |
| C36 | C35 | C38 | H47 | 69.1° | 107.0° |
| C37 | C35 | C38 | O4 | 169.6° | 133.0° |
| C37 | C35 | C34 | H40 | 58.2° | 164.9° |
| C37 | C35 | C34 | H39 | 176.4° | 45.2° |
| C37 | C35 | C36 | H41 | 61.5° | 180.0° |
| C37 | C35 | C36 | H43 | 58.5° | 59.9° |
| C37 | C35 | C36 | H42 | 178.5° | 60.0° |
| C35 | C37 | H45 | H44 | 120.0° | 120.0° |
| C35 | C37 | H45 | H46 | 120.0° | 120.0° |
| C35 | C37 | H44 | H46 | 120.0° | 120.0° |
| C37 | C35 | C38 | H48 | 70.8° | 107.0° |
| C37 | C35 | C38 | H47 | 50.0° | 13.0° |
| C35 | C38 | O4 | H48 | 119.6° | 120.0° |
| C35 | C38 | O4 | H47 | 119.6° | 120.0° |
| C35 | C38 | O4 | C39 | 166.6° | 162.3° |
| C38 | C35 | C34 | H40 | 179.4° | 44.9° |
| C38 | C35 | C34 | H39 | 62.4° | 74.8° |
| C38 | C35 | C36 | H41 | 57.7° | 60.0° |
| C38 | C35 | C36 | H43 | 177.7° | 60.1° |
| C38 | C35 | C36 | H42 | 62.3° | 180.0° |
| C38 | C35 | C37 | H45 | 57.0° | 180.0° |
| C38 | C35 | C37 | H44 | 63.0° | 60.1° |
| C38 | C35 | C37 | H46 | 177.0° | 60.0° |
| C35 | C38 | H48 | H47 | 121.2° | 120.1° |
| C38 | O4 | C39 | O5 | 1.8° | 1.1° |
| C38 | O4 | C39 | C2 | 174.3° | 178.9° |
| O4 | C38 | H48 | H47 | 121.2° | 120.1° |
| O4 | C39 | O5 | C2 | 175.5° | 180.0° |
| O4 | C39 | C2 | H3 | 54.3° | 75.5° |
| C39 | O4 | C38 | H48 | 73.8° | 77.7° |
| C39 | O4 | C38 | H47 | 46.9° | 42.4° |
| O5 | C39 | C2 | H3 | 129.7° | 104.5° |
| C4 | C1 | C2 | C39 | 173.4° | 157.8° |
| C4 | C1 | H1 | H2 | 119.0° | 118.9° |
| C4 | C1 | C2 | H3 | 66.1° | 82.1° |
| C1 | C4 | C3 | H5 | 172.5° | 176.6° |
| C1 | C4 | C3 | H6 | 67.1° | 63.1° |
| C1 | C4 | H8 | H7 | 120.0° | 119.3° |
| C8 | C11 | H17 | H16 | 144.1° | 145.8° |
| S1 | C13 | C12 | H19 | 56.9° | 65.5° |
| S1 | C13 | C12 | H18 | 177.2° | 54.8° |
| C13 | S1 | C15 | H20 | 179.9° | 179.4° |
| C21 | C16 | C17 | H21 | 179.3° | 179.5° |
| C16 | C21 | C20 | H22 | 178.2° | 179.8° |
| C25 | C32 | C31 | H37 | 179.7° | 180.0° |
| C39 | C2 | C1 | H1 | 53.1° | 37.3° |
| C39 | C2 | C1 | H2 | 66.3° | 81.6° |
| C39 | C2 | N1 | H4 | 64.6° | 50.3° |
| C33 | C18 | C17 | H21 | 1.6° | 1.1° |
| C18 | C33 | C34 | H40 | 151.9° | 39.8° |
| C18 | C33 | C34 | H39 | 33.8° | 159.5° |
| H1 | C1 | C2 | H3 | 173.6° | 157.4° |
| H1 | C1 | C4 | H8 | 173.1° | 21.4° |
| H1 | C1 | C4 | H7 | 53.2° | 97.8° |
| H2 | C1 | C2 | H3 | 54.3° | 38.5° |
| H2 | C1 | C4 | H8 | 53.8° | 140.3° |
| H2 | C1 | C4 | H7 | 66.1° | 21.0° |
| H15 | C10 | H14 | H13 | 120.0° | 120.1° |
| H15 | C10 | C9 | H12 | 37.4° | 154.3° |
| H14 | C10 | C9 | H12 | 82.6° | 34.3° |
| H13 | C10 | C9 | H12 | 157.4° | 85.7° |
| H17 | C11 | C8 | H11 | 144.5° | 0.0° |
| H17 | C11 | C9 | H12 | 5.0° | 145.1° |
| H16 | C11 | C8 | H11 | 4.1° | 145.0° |
| H16 | C11 | C9 | H12 | 145.4° | 0.1° |
| H19 | C12 | C6 | H9 | 144.8° | 88.4° |
| H18 | C12 | C6 | H9 | 94.9° | 151.3° |
| H3 | C2 | N1 | H4 | 55.7° | 69.1° |
| H22 | C20 | C21 | H23 | 1.8° | 0.3° |
| H24 | C22 | C23 | H27 | 59.7° | 60.1° |
| H24 | C22 | C23 | H26 | 179.7° | 60.0° |
| H24 | C22 | C23 | H28 | 60.3° | 180.0° |
| H25 | C22 | C23 | H27 | 59.7° | 59.9° |
| H25 | C22 | C23 | H26 | 60.4° | 180.0° |
| H25 | C22 | C23 | H28 | 179.6° | 60.0° |
| H27 | C23 | H26 | H28 | 120.0° | 119.9° |
| H29 | C27 | C29 | H34 | 59.7° | 59.9° |
| H29 | C27 | C29 | H33 | 179.7° | 60.1° |
| H29 | C27 | C29 | H35 | 60.3° | 180.0° |
| H30 | C28 | H31 | H32 | 120.0° | 119.9° |
| H34 | C29 | H33 | H35 | 120.0° | 120.0° |
| H5 | C3 | C4 | H8 | 52.5° | 56.2° |
| H5 | C3 | C4 | H7 | 67.4° | 63.1° |
| H6 | C3 | C4 | H8 | 172.9° | 176.6° |
| H6 | C3 | C4 | H7 | 53.0° | 57.3° |
| H36 | C30 | C31 | H37 | 0.2° | 0.0° |
| H37 | C31 | C32 | H38 | 0.3° | 0.1° |
| H41 | C36 | H43 | H42 | 120.0° | 120.0° |
| H45 | C37 | H44 | H46 | 120.0° | 120.0° |
| H9 | C6 | N3 | H10 | 149.5° | 5.3° |
| H11 | C8 | C9 | H12 | 147.9° | 145.0° |
