JW6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C31 | C32 | doub | 1.38Å | 1.39Å | Aromatic |
| C31 | C30 | sing | 1.38Å | 1.38Å | Aromatic |
| O1 | C19 | sing | 1.36Å | 1.36Å | |
| C32 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C30 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.51Å | 1.51Å | |
| C23 | C22 | sing | 1.51Å | 1.52Å | |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | doub | 1.39Å | 1.41Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C27 | sing | 1.51Å | 1.51Å | |
| C27 | N8 | sing | 1.48Å | 1.46Å | |
| C12 | N4 | sing | 1.47Å | 1.47Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C16 | C15 | sing | 1.51Å | 1.51Å | |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C10 | C9 | sing | 1.53Å | 1.54Å | |
| C18 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | N6 | sing | 1.40Å | 1.39Å | |
| O2 | C28 | doub | 1.21Å | 1.24Å | |
| N7 | C22 | sing | 1.37Å | 1.34Å | |
| N7 | C14 | sing | 1.48Å | 1.45Å | |
| C22 | O3 | doub | 1.21Å | 1.23Å | |
| C15 | C14 | sing | 1.53Å | 1.54Å | |
| N8 | C28 | sing | 1.36Å | 1.33Å | |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| C28 | C29 | sing | 1.51Å | 1.52Å | |
| C14 | C13 | sing | 1.51Å | 1.53Å | |
| N5 | C13 | sing | 1.36Å | 1.34Å | |
| N5 | C8 | sing | 1.47Å | 1.46Å | |
| O | C | doub | 1.21Å | 1.23Å | |
| C13 | O4 | doub | 1.21Å | 1.24Å | |
| C8 | C7 | sing | 1.51Å | 1.53Å | |
| O5 | C7 | doub | 1.21Å | 1.24Å | |
| N2 | C2 | doub | 1.30Å | 1.30Å | |
| C29 | N9 | sing | 1.48Å | 1.45Å | |
| C | N9 | sing | 1.37Å | 1.33Å | |
| C | C1 | sing | 1.51Å | 1.53Å | |
| C7 | N3 | sing | 1.36Å | 1.34Å | |
| C2 | N1 | sing | 1.37Å | 1.43Å | |
| C2 | N | sing | 1.37Å | 1.37Å | |
| C1 | N | sing | 1.46Å | 1.45Å | |
| C1 | C3 | sing | 1.53Å | 1.53Å | |
| N3 | C6 | sing | 1.48Å | 1.46Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| O1 | H7 | sing | 0.97Å | 0.95Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| N3 | H13 | sing | 0.97Å | 1.00Å | |
| C4 | H14 | sing | 1.09Å | 1.10Å | |
| C4 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.09Å | 1.10Å | |
| N4 | H18 | sing | 1.01Å | 1.00Å | |
| N4 | H19 | sing | 1.01Å | 1.00Å | |
| N | H21 | sing | 0.97Å | 1.00Å | |
| C10 | H22 | sing | 1.09Å | 1.10Å | |
| C10 | H23 | sing | 1.09Å | 1.10Å | |
| C11 | H24 | sing | 1.09Å | 1.10Å | |
| C11 | H25 | sing | 1.09Å | 1.10Å | |
| C12 | H26 | sing | 1.09Å | 1.10Å | |
| C12 | H27 | sing | 1.09Å | 1.10Å | |
| C14 | H28 | sing | 1.09Å | 1.10Å | |
| C15 | H29 | sing | 1.09Å | 1.10Å | |
| C15 | H30 | sing | 1.09Å | 1.10Å | |
| C17 | H31 | sing | 1.08Å | 1.08Å | |
| C20 | H32 | sing | 1.08Å | 1.08Å | |
| C21 | H33 | sing | 1.08Å | 1.08Å | |
| C23 | H34 | sing | 1.09Å | 1.10Å | |
| C23 | H35 | sing | 1.09Å | 1.10Å | |
| C25 | H36 | sing | 1.08Å | 1.08Å | |
| C27 | H37 | sing | 1.09Å | 1.10Å | |
| C27 | H38 | sing | 1.09Å | 1.10Å | |
| C29 | H39 | sing | 1.09Å | 1.10Å | |
| C29 | H40 | sing | 1.09Å | 1.10Å | |
| C30 | H41 | sing | 1.08Å | 1.08Å | |
| C31 | H42 | sing | 1.08Å | 1.08Å | |
| C32 | H43 | sing | 1.08Å | 1.08Å | |
| N5 | H44 | sing | 0.97Å | 1.00Å | |
| N6 | H45 | sing | 0.97Å | 1.00Å | |
| N6 | H46 | sing | 0.97Å | 1.00Å | |
| N7 | H47 | sing | 0.97Å | 1.00Å | |
| N8 | H48 | sing | 0.97Å | 1.00Å | |
| N9 | H49 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C20 | C19 | 120.3° | 120.0° |
| C20 | C21 | C16 | 121.1° | 120.2° |
| C21 | C20 | H32 | 119.8° | 119.9° |
| C20 | C21 | H33 | 119.4° | 119.9° |
| C20 | C19 | O1 | 121.9° | 120.1° |
| C20 | C19 | C18 | 119.7° | 119.8° |
| C19 | C20 | H32 | 119.8° | 120.0° |
| C32 | C31 | C30 | 120.2° | 119.9° |
| C31 | C32 | C24 | 120.7° | 120.0° |
| C32 | C31 | H42 | 119.9° | 120.0° |
| C31 | C32 | H43 | 119.6° | 119.9° |
| C31 | C30 | C26 | 120.4° | 120.0° |
| C31 | C30 | H41 | 119.8° | 120.0° |
| C30 | C31 | H42 | 119.9° | 120.1° |
| O1 | C19 | C18 | 118.4° | 120.1° |
| C19 | O1 | H7 | 109.5° | 114.1° |
| C32 | C24 | C23 | 121.2° | 119.8° |
| C32 | C24 | C25 | 118.5° | 120.0° |
| C24 | C32 | H43 | 119.7° | 120.0° |
| C21 | C16 | C15 | 121.4° | 119.9° |
| C21 | C16 | C17 | 118.4° | 120.1° |
| C16 | C21 | H33 | 119.5° | 119.9° |
| C30 | C26 | C25 | 118.9° | 119.9° |
| C30 | C26 | C27 | 121.2° | 119.9° |
| C26 | C30 | H41 | 119.9° | 120.0° |
| C24 | C23 | C22 | 113.3° | 108.9° |
| C23 | C24 | C25 | 120.3° | 120.2° |
| C24 | C23 | H34 | 108.5° | 109.6° |
| C24 | C23 | H35 | 108.5° | 109.5° |
| C23 | C22 | N7 | 115.2° | 118.5° |
| C23 | C22 | O3 | 121.8° | 120.8° |
| C22 | C23 | H34 | 108.5° | 109.6° |
| C22 | C23 | H35 | 108.5° | 109.5° |
| C24 | C25 | C26 | 121.4° | 120.0° |
| C24 | C25 | H36 | 119.3° | 120.0° |
| C19 | C18 | C17 | 118.9° | 119.8° |
| C19 | C18 | N6 | 120.2° | 120.1° |
| C25 | C26 | C27 | 119.9° | 120.1° |
| C26 | C25 | H36 | 119.3° | 120.0° |
| C26 | C27 | N8 | 110.3° | 108.9° |
| C26 | C27 | H37 | 109.3° | 109.5° |
| C26 | C27 | H38 | 109.3° | 109.5° |
| C27 | N8 | C28 | 121.9° | 116.6° |
| N8 | C27 | H37 | 109.3° | 109.6° |
| N8 | C27 | H38 | 109.2° | 109.6° |
| C27 | N8 | H48 | 119.0° | 121.7° |
| N4 | C12 | C11 | 113.2° | 109.5° |
| C12 | N4 | H18 | 109.5° | 110.9° |
| C12 | N4 | H19 | 109.5° | 111.0° |
| N4 | C12 | H26 | 108.5° | 109.5° |
| N4 | C12 | H27 | 108.5° | 109.5° |
| C12 | C11 | C10 | 112.2° | 109.5° |
| C12 | C11 | H24 | 108.8° | 109.6° |
| C12 | C11 | H25 | 108.8° | 109.5° |
| C11 | C12 | H26 | 108.5° | 109.5° |
| C11 | C12 | H27 | 108.5° | 109.5° |
| C15 | C16 | C17 | 120.1° | 119.9° |
| C16 | C15 | C14 | 113.0° | 109.5° |
| C16 | C15 | H29 | 108.6° | 109.5° |
| C16 | C15 | H30 | 108.6° | 109.5° |
| C16 | C17 | C18 | 121.6° | 120.0° |
| C16 | C17 | H31 | 119.2° | 119.9° |
| C11 | C10 | C9 | 115.2° | 109.5° |
| C11 | C10 | H22 | 108.0° | 109.4° |
| C11 | C10 | H23 | 108.0° | 109.4° |
| C10 | C11 | H24 | 108.8° | 109.5° |
| C10 | C11 | H25 | 108.8° | 109.4° |
| C10 | C9 | C8 | 113.3° | 109.5° |
| C10 | C9 | H5 | 108.5° | 109.5° |
| C10 | C9 | H6 | 108.5° | 109.5° |
| C9 | C10 | H22 | 108.0° | 109.5° |
| C9 | C10 | H23 | 108.0° | 109.5° |
| C17 | C18 | N6 | 120.9° | 120.1° |
| C18 | C17 | H31 | 119.2° | 120.1° |
| C18 | N6 | H45 | 109.5° | 120.0° |
| C18 | N6 | H46 | 109.4° | 120.0° |
| O2 | C28 | N8 | 122.9° | 120.4° |
| O2 | C28 | C29 | 121.4° | 120.4° |
| C22 | N7 | C14 | 123.3° | 115.5° |
| N7 | C22 | O3 | 123.0° | 120.7° |
| C22 | N7 | H47 | 118.4° | 122.3° |
| N7 | C14 | C15 | 109.5° | 109.7° |
| N7 | C14 | C13 | 112.1° | 108.7° |
| N7 | C14 | H28 | 109.7° | 109.6° |
| C14 | N7 | H47 | 118.3° | 122.2° |
| C15 | C14 | C13 | 108.2° | 109.6° |
| C15 | C14 | H28 | 108.6° | 109.6° |
| C14 | C15 | H29 | 108.6° | 109.5° |
| C14 | C15 | H30 | 108.6° | 109.5° |
| N8 | C28 | C29 | 115.7° | 119.1° |
| C28 | N8 | H48 | 119.1° | 121.7° |
| C9 | C8 | N5 | 111.5° | 109.5° |
| C9 | C8 | C7 | 110.4° | 109.5° |
| C9 | C8 | H3 | 108.9° | 109.5° |
| C8 | C9 | H5 | 108.5° | 109.5° |
| C8 | C9 | H6 | 108.5° | 109.4° |
| C28 | C29 | N9 | 114.8° | 108.3° |
| C28 | C29 | H39 | 108.1° | 109.7° |
| C28 | C29 | H40 | 108.1° | 109.7° |
| C14 | C13 | N5 | 116.3° | 118.7° |
| C14 | C13 | O4 | 120.5° | 120.7° |
| C13 | C14 | H28 | 108.7° | 109.6° |
| C13 | N5 | C8 | 122.2° | 116.5° |
| N5 | C13 | O4 | 123.1° | 120.6° |
| C13 | N5 | H44 | 118.9° | 121.7° |
| N5 | C8 | C7 | 107.1° | 109.3° |
| N5 | C8 | H3 | 110.0° | 109.5° |
| C8 | N5 | H44 | 118.9° | 121.8° |
| O | C | N9 | 122.2° | 120.9° |
| O | C | C1 | 120.4° | 120.8° |
| C8 | C7 | O5 | 120.3° | 120.6° |
| C8 | C7 | N3 | 115.8° | 118.7° |
| C7 | C8 | H3 | 109.0° | 109.5° |
| O5 | C7 | N3 | 123.9° | 120.7° |
| N2 | C2 | N1 | 120.8° | 120.0° |
| N2 | C2 | N | 128.0° | 120.0° |
| C2 | N2 | H4 | 112.0° | 120.0° |
| C29 | N9 | C | 119.1° | 115.7° |
| N9 | C29 | H39 | 108.1° | 109.7° |
| N9 | C29 | H40 | 108.2° | 109.7° |
| C29 | N9 | H49 | 120.5° | 122.1° |
| N9 | C | C1 | 117.5° | 118.3° |
| C | N9 | H49 | 120.4° | 122.2° |
| C | C1 | N | 111.8° | 109.5° |
| C | C1 | C3 | 109.5° | 109.5° |
| C | C1 | H8 | 108.6° | 109.4° |
| C7 | N3 | C6 | 123.1° | 116.6° |
| C7 | N3 | H13 | 118.4° | 121.7° |
| N1 | C2 | N | 111.2° | 120.0° |
| C2 | N1 | H1 | 120.0° | 120.0° |
| C2 | N1 | H2 | 120.0° | 120.0° |
| C2 | N | C1 | 120.3° | 120.0° |
| C2 | N | H21 | 119.8° | 120.0° |
| N | C1 | C3 | 108.9° | 109.5° |
| N | C1 | H8 | 109.5° | 109.5° |
| C1 | N | H21 | 119.9° | 120.0° |
| C1 | C3 | C4 | 115.2° | 109.5° |
| C3 | C1 | H8 | 108.5° | 109.5° |
| C1 | C3 | H16 | 108.0° | 109.5° |
| C1 | C3 | H17 | 108.0° | 109.5° |
| N3 | C6 | C5 | 111.3° | 108.9° |
| N3 | C6 | H11 | 109.0° | 109.6° |
| N3 | C6 | H12 | 109.0° | 109.6° |
| C6 | N3 | H13 | 118.5° | 121.7° |
| C3 | C4 | C5 | 111.5° | 109.5° |
| C3 | C4 | H14 | 109.0° | 109.4° |
| C3 | C4 | H15 | 109.0° | 109.4° |
| C4 | C3 | H16 | 108.0° | 109.4° |
| C4 | C3 | H17 | 108.0° | 109.5° |
| C4 | C5 | C6 | 113.3° | 109.8° |
| C4 | C5 | H9 | 108.5° | 109.4° |
| C4 | C5 | H10 | 108.5° | 109.4° |
| C5 | C4 | H14 | 109.0° | 109.5° |
| C5 | C4 | H15 | 109.0° | 109.5° |
| C6 | C5 | H9 | 108.5° | 109.4° |
| C6 | C5 | H10 | 108.5° | 109.4° |
| C5 | C6 | H11 | 109.0° | 109.6° |
| C5 | C6 | H12 | 109.0° | 109.5° |
| H1 | N1 | H2 | 120.0° | 120.0° |
| H5 | C9 | H6 | 109.5° | 109.5° |
| H9 | C5 | H10 | 109.4° | 109.5° |
| H11 | C6 | H12 | 109.5° | 109.6° |
| H14 | C4 | H15 | 109.4° | 109.5° |
| H16 | C3 | H17 | 109.5° | 109.5° |
| H18 | N4 | H19 | 109.5° | 111.0° |
| H22 | C10 | H23 | 109.5° | 109.5° |
| H24 | C11 | H25 | 109.5° | 109.4° |
| H26 | C12 | H27 | 109.5° | 109.5° |
| H29 | C15 | H30 | 109.5° | 109.4° |
| H34 | C23 | H35 | 109.5° | 109.7° |
| H37 | C27 | H38 | 109.5° | 109.7° |
| H39 | C29 | H40 | 109.4° | 109.7° |
| H45 | N6 | H46 | 109.4° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C20 | C19 | H32 | 180.0° | 179.5° |
| C21 | C20 | C19 | O1 | 179.6° | 179.7° |
| C20 | C21 | C16 | H33 | 180.0° | 179.5° |
| C21 | C20 | C19 | C18 | 0.7° | 0.2° |
| C20 | C21 | C16 | C15 | 175.0° | 179.7° |
| C20 | C21 | C16 | C17 | 1.6° | 0.6° |
| C20 | C19 | O1 | C18 | 179.7° | 179.9° |
| C19 | C20 | C21 | C16 | 0.6° | 0.5° |
| C20 | C19 | C18 | C17 | 0.9° | 0.1° |
| C20 | C19 | C18 | N6 | 178.6° | 180.0° |
| C20 | C19 | O1 | H7 | 180.0° | 90.0° |
| C19 | C20 | C21 | H33 | 179.4° | 180.0° |
| C32 | C31 | C30 | H42 | 180.0° | 180.0° |
| C31 | C32 | C24 | H43 | 180.0° | 180.0° |
| C32 | C31 | C30 | C26 | 0.1° | 0.5° |
| C31 | C32 | C24 | C23 | 179.1° | 179.6° |
| C31 | C32 | C24 | C25 | 0.0° | 0.3° |
| C32 | C31 | C30 | H41 | 179.9° | 179.5° |
| C30 | C31 | C32 | C24 | 0.1° | 0.2° |
| C31 | C30 | C26 | H41 | 180.0° | 180.0° |
| C31 | C30 | C26 | C25 | 0.0° | 0.3° |
| C31 | C30 | C26 | C27 | 178.4° | 179.6° |
| C30 | C31 | C32 | H43 | 179.9° | 179.8° |
| O1 | C19 | C18 | C17 | 179.4° | 180.0° |
| O1 | C19 | C18 | N6 | 1.1° | 0.1° |
| O1 | C19 | C20 | H32 | 0.4° | 0.2° |
| C32 | C24 | C23 | C25 | 179.1° | 180.0° |
| C32 | C24 | C23 | C22 | 81.2° | 83.7° |
| C32 | C24 | C25 | C26 | 0.1° | 0.5° |
| C32 | C24 | C23 | H34 | 39.3° | 36.2° |
| C32 | C24 | C23 | H35 | 158.2° | 156.5° |
| C32 | C24 | C25 | H36 | 179.9° | 179.4° |
| C24 | C32 | C31 | H42 | 179.9° | 179.8° |
| C21 | C16 | C15 | C17 | 176.6° | 179.7° |
| C21 | C16 | C17 | C18 | 1.4° | 0.3° |
| C21 | C16 | C15 | C14 | 68.3° | 120.1° |
| C21 | C16 | C15 | H29 | 171.2° | 119.9° |
| C21 | C16 | C15 | H30 | 52.3° | 0.1° |
| C21 | C16 | C17 | H31 | 178.6° | 179.7° |
| C16 | C21 | C20 | H32 | 179.4° | 180.0° |
| C30 | C26 | C25 | C24 | 0.1° | 0.2° |
| C30 | C26 | C25 | C27 | 178.4° | 179.9° |
| C30 | C26 | C27 | N8 | 123.8° | 94.7° |
| C30 | C26 | C25 | H36 | 179.9° | 179.7° |
| C30 | C26 | C27 | H37 | 116.1° | 25.1° |
| C30 | C26 | C27 | H38 | 3.7° | 145.4° |
| C26 | C30 | C31 | H42 | 179.9° | 179.5° |
| C24 | C23 | C22 | H34 | 120.6° | 119.9° |
| C24 | C23 | C22 | H35 | 120.6° | 119.8° |
| C23 | C24 | C25 | C26 | 179.0° | 179.4° |
| C24 | C23 | C22 | N7 | 168.7° | 147.3° |
| C24 | C23 | C22 | O3 | 10.0° | 32.7° |
| C24 | C23 | H34 | H35 | 118.3° | 120.3° |
| C23 | C24 | C25 | H36 | 1.0° | 0.6° |
| C23 | C24 | C32 | H43 | 0.9° | 0.3° |
| C22 | C23 | C24 | C25 | 99.6° | 96.3° |
| C23 | C22 | N7 | O3 | 178.7° | 180.0° |
| C23 | C22 | N7 | C14 | 165.8° | 179.9° |
| C22 | C23 | H34 | H35 | 118.3° | 120.3° |
| C23 | C22 | N7 | H47 | 14.2° | 0.1° |
| C24 | C25 | C26 | H36 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 178.5° | 179.9° |
| C25 | C24 | C23 | H34 | 139.8° | 143.9° |
| C25 | C24 | C23 | H35 | 20.9° | 23.5° |
| C25 | C24 | C32 | H43 | 180.0° | 179.7° |
| C19 | C18 | C17 | C16 | 0.2° | 0.0° |
| C19 | C18 | C17 | N6 | 179.5° | 180.0° |
| C18 | C19 | O1 | H7 | 0.3° | 89.9° |
| C19 | C18 | C17 | H31 | 179.8° | 179.9° |
| C18 | C19 | C20 | H32 | 179.4° | 179.7° |
| C19 | C18 | N6 | H45 | 180.0° | 171.4° |
| C19 | C18 | N6 | H46 | 60.0° | 8.5° |
| C25 | C26 | C27 | N8 | 54.6° | 85.4° |
| C25 | C26 | C27 | H37 | 65.5° | 154.8° |
| C25 | C26 | C27 | H38 | 174.7° | 34.4° |
| C25 | C26 | C30 | H41 | 179.9° | 179.7° |
| C26 | C27 | N8 | H37 | 120.1° | 119.8° |
| C26 | C27 | N8 | H38 | 120.1° | 119.8° |
| C26 | C27 | N8 | C28 | 114.6° | 152.7° |
| C27 | C26 | C25 | H36 | 1.5° | 0.1° |
| C26 | C27 | H37 | H38 | 119.6° | 120.3° |
| C27 | C26 | C30 | H41 | 1.6° | 0.4° |
| C26 | C27 | N8 | H48 | 65.3° | 27.3° |
| C27 | N8 | C28 | O2 | 8.1° | 1.4° |
| C27 | N8 | C28 | H48 | 180.0° | 180.0° |
| C27 | N8 | C28 | C29 | 172.6° | 178.6° |
| N8 | C27 | H37 | H38 | 119.6° | 120.3° |
| N4 | C12 | C11 | H26 | 120.5° | 120.0° |
| N4 | C12 | C11 | H27 | 120.5° | 120.0° |
| N4 | C12 | C11 | C10 | 167.1° | 180.0° |
| C12 | N4 | H18 | H19 | 120.0° | 124.0° |
| N4 | C12 | C11 | H24 | 72.5° | 60.0° |
| N4 | C12 | C11 | H25 | 46.7° | 60.0° |
| N4 | C12 | H26 | H27 | 118.3° | 120.0° |
| C12 | C11 | C10 | H24 | 120.4° | 120.1° |
| C12 | C11 | C10 | H25 | 120.4° | 120.0° |
| C12 | C11 | C10 | C9 | 173.3° | 180.0° |
| C11 | C12 | N4 | H18 | 180.0° | 180.0° |
| C11 | C12 | N4 | H19 | 60.0° | 56.0° |
| C12 | C11 | C10 | H22 | 65.8° | 59.9° |
| C12 | C11 | C10 | H23 | 52.5° | 60.0° |
| C12 | C11 | H24 | H25 | 118.8° | 120.0° |
| C11 | C12 | H26 | H27 | 118.3° | 120.0° |
| C15 | C16 | C17 | C18 | 175.3° | 180.0° |
| C16 | C15 | C14 | N7 | 71.9° | 178.6° |
| C16 | C15 | C14 | H29 | 120.5° | 120.0° |
| C16 | C15 | C14 | H30 | 120.5° | 120.0° |
| C16 | C15 | C14 | C13 | 165.6° | 59.3° |
| C16 | C15 | C14 | H28 | 47.9° | 61.1° |
| C16 | C15 | H29 | H30 | 118.4° | 120.0° |
| C15 | C16 | C17 | H31 | 4.7° | 0.0° |
| C15 | C16 | C21 | H33 | 5.0° | 0.2° |
| C16 | C17 | C18 | H31 | 180.0° | 180.0° |
| C16 | C17 | C18 | N6 | 179.7° | 180.0° |
| C17 | C16 | C15 | C14 | 108.3° | 60.2° |
| C17 | C16 | C15 | H29 | 12.2° | 59.9° |
| C17 | C16 | C15 | H30 | 131.2° | 179.8° |
| C17 | C16 | C21 | H33 | 178.4° | 180.0° |
| C11 | C10 | C9 | H22 | 120.9° | 120.0° |
| C11 | C10 | C9 | H23 | 120.8° | 120.0° |
| C11 | C10 | C9 | C8 | 67.6° | 180.0° |
| C11 | C10 | C9 | H5 | 53.0° | 60.0° |
| C11 | C10 | C9 | H6 | 171.9° | 60.0° |
| C11 | C10 | H22 | H23 | 117.4° | 119.9° |
| C10 | C11 | H24 | H25 | 118.7° | 119.9° |
| C10 | C11 | C12 | H26 | 46.6° | 60.0° |
| C10 | C11 | C12 | H27 | 72.4° | 60.0° |
| C10 | C9 | C8 | H5 | 120.6° | 120.0° |
| C10 | C9 | C8 | H6 | 120.5° | 120.0° |
| C10 | C9 | C8 | N5 | 58.6° | 65.2° |
| C10 | C9 | C8 | C7 | 177.4° | 175.0° |
| C10 | C9 | C8 | H3 | 62.9° | 54.9° |
| C10 | C9 | H5 | H6 | 118.3° | 120.0° |
| C9 | C10 | H22 | H23 | 117.4° | 120.0° |
| C9 | C10 | C11 | H24 | 52.9° | 59.9° |
| C9 | C10 | C11 | H25 | 66.3° | 60.0° |
| C17 | C18 | N6 | H45 | 0.5° | 8.6° |
| C17 | C18 | N6 | H46 | 120.5° | 171.4° |
| N6 | C18 | C17 | H31 | 0.3° | 0.0° |
| C18 | N6 | H45 | H46 | 120.0° | 180.0° |
| O2 | C28 | N8 | C29 | 179.3° | 180.0° |
| O2 | C28 | C29 | N9 | 151.8° | 47.9° |
| O2 | C28 | C29 | H39 | 31.0° | 167.6° |
| O2 | C28 | C29 | H40 | 87.4° | 71.8° |
| O2 | C28 | N8 | H48 | 171.9° | 178.7° |
| C22 | N7 | C14 | H47 | 180.0° | 180.0° |
| C22 | N7 | C14 | C15 | 125.6° | 30.7° |
| C22 | N7 | C14 | C13 | 114.3° | 150.5° |
| C22 | N7 | C14 | H28 | 6.6° | 89.7° |
| N7 | C22 | C23 | H34 | 48.2° | 92.8° |
| N7 | C22 | C23 | H35 | 70.7° | 27.6° |
| C14 | N7 | C22 | O3 | 12.9° | 0.1° |
| N7 | C14 | C15 | C13 | 122.4° | 119.3° |
| N7 | C14 | C15 | H28 | 119.8° | 120.4° |
| N7 | C14 | C13 | H28 | 121.4° | 119.8° |
| N7 | C14 | C13 | N5 | 0.6° | 144.7° |
| N7 | C14 | C13 | O4 | 175.9° | 35.4° |
| N7 | C14 | C15 | H29 | 167.6° | 61.4° |
| N7 | C14 | C15 | H30 | 48.6° | 58.6° |
| O3 | C22 | C23 | H34 | 130.6° | 87.2° |
| O3 | C22 | C23 | H35 | 110.6° | 152.5° |
| O3 | C22 | N7 | H47 | 167.1° | 179.9° |
| C15 | C14 | C13 | H28 | 117.7° | 120.3° |
| C15 | C14 | C13 | N5 | 121.5° | 24.8° |
| C15 | C14 | C13 | O4 | 55.0° | 155.3° |
| C14 | C15 | H29 | H30 | 118.4° | 120.0° |
| C15 | C14 | N7 | H47 | 54.4° | 149.3° |
| N8 | C28 | C29 | N9 | 28.9° | 132.1° |
| C28 | N8 | C27 | H37 | 5.5° | 87.5° |
| C28 | N8 | C27 | H38 | 125.3° | 32.9° |
| N8 | C28 | C29 | H39 | 149.7° | 12.4° |
| N8 | C28 | C29 | H40 | 91.9° | 108.2° |
| C9 | C8 | N5 | C13 | 117.1° | 130.8° |
| C9 | C8 | N5 | C7 | 120.8° | 120.0° |
| C9 | C8 | N5 | H3 | 120.8° | 120.1° |
| C9 | C8 | C7 | H3 | 119.5° | 120.1° |
| C9 | C8 | C7 | O5 | 41.9° | 171.4° |
| C9 | C8 | C7 | N3 | 140.3° | 8.4° |
| C8 | C9 | H5 | H6 | 118.3° | 120.0° |
| C8 | C9 | C10 | H22 | 171.5° | 60.0° |
| C8 | C9 | C10 | H23 | 53.2° | 60.0° |
| C9 | C8 | N5 | H44 | 62.9° | 49.2° |
| C28 | C29 | N9 | H39 | 120.8° | 119.7° |
| C28 | C29 | N9 | H40 | 120.8° | 119.7° |
| C28 | C29 | N9 | C | 70.5° | 157.9° |
| C28 | C29 | H39 | H40 | 117.5° | 120.6° |
| C29 | C28 | N8 | H48 | 7.3° | 1.3° |
| C28 | C29 | N9 | H49 | 109.6° | 22.1° |
| C14 | C13 | N5 | O4 | 176.4° | 180.0° |
| C14 | C13 | N5 | C8 | 164.6° | 178.2° |
| C13 | C14 | C15 | H29 | 45.1° | 179.3° |
| C13 | C14 | C15 | H30 | 73.8° | 60.7° |
| C14 | C13 | N5 | H44 | 15.3° | 1.8° |
| C13 | C14 | N7 | H47 | 65.7° | 29.5° |
| C13 | N5 | C8 | H44 | 180.0° | 180.0° |
| C13 | N5 | C8 | C7 | 122.1° | 109.2° |
| C13 | N5 | C8 | H3 | 3.8° | 10.7° |
| N5 | C13 | C14 | H28 | 120.8° | 95.5° |
| C8 | N5 | C13 | O4 | 11.8° | 1.7° |
| N5 | C8 | C7 | H3 | 118.9° | 119.9° |
| N5 | C8 | C7 | O5 | 79.6° | 68.7° |
| N5 | C8 | C7 | N3 | 98.2° | 111.6° |
| N5 | C8 | C9 | H5 | 179.1° | 54.8° |
| N5 | C8 | C9 | H6 | 62.0° | 174.8° |
| O | C | N9 | C29 | 2.9° | 0.1° |
| O | C | N9 | C1 | 179.6° | 180.0° |
| O | C | C1 | N | 147.6° | 94.3° |
| O | C | C1 | C3 | 91.7° | 25.7° |
| O | C | C1 | H8 | 26.7° | 145.7° |
| O | C | N9 | H49 | 177.1° | 179.9° |
| O4 | C13 | C14 | H28 | 62.7° | 84.4° |
| O4 | C13 | N5 | H44 | 168.3° | 178.3° |
| C8 | C7 | O5 | N3 | 177.6° | 179.8° |
| C8 | C7 | N3 | C6 | 171.4° | 177.6° |
| C7 | C8 | C9 | H5 | 62.0° | 65.0° |
| C7 | C8 | C9 | H6 | 56.9° | 55.0° |
| C8 | C7 | N3 | H13 | 8.6° | 2.4° |
| C7 | C8 | N5 | H44 | 57.9° | 70.8° |
| O5 | C7 | N3 | C6 | 6.3° | 2.2° |
| O5 | C7 | C8 | H3 | 161.5° | 51.3° |
| O5 | C7 | N3 | H13 | 173.7° | 177.9° |
| N2 | C2 | N1 | N | 179.5° | 180.0° |
| N2 | C2 | N | C1 | 2.7° | 0.0° |
| N2 | C2 | N1 | H1 | 179.5° | 0.0° |
| N2 | C2 | N1 | H2 | 0.5° | 179.7° |
| N2 | C2 | N | H21 | 177.3° | 180.0° |
| C29 | N9 | C | H49 | 180.0° | 180.0° |
| C29 | N9 | C | C1 | 176.7° | 179.9° |
| N9 | C29 | H39 | H40 | 117.6° | 120.6° |
| N9 | C | C1 | N | 32.9° | 85.7° |
| N9 | C | C1 | C3 | 87.9° | 154.3° |
| N9 | C | C1 | H8 | 153.8° | 34.3° |
| C | N9 | C29 | H39 | 50.3° | 38.2° |
| C | N9 | C29 | H40 | 168.8° | 82.4° |
| C | C1 | N | C2 | 78.6° | 85.0° |
| C | C1 | N | C3 | 121.2° | 120.0° |
| C | C1 | N | H8 | 120.4° | 120.0° |
| C | C1 | C3 | H8 | 118.4° | 120.0° |
| C | C1 | C3 | C4 | 57.7° | 118.4° |
| C | C1 | C3 | H16 | 63.1° | 1.6° |
| C | C1 | C3 | H17 | 178.5° | 121.6° |
| C | C1 | N | H21 | 101.4° | 95.0° |
| C1 | C | N9 | H49 | 3.3° | 0.2° |
| C7 | N3 | C6 | H13 | 180.0° | 179.9° |
| C7 | N3 | C6 | C5 | 97.2° | 47.4° |
| N3 | C7 | C8 | H3 | 20.7° | 128.5° |
| C7 | N3 | C6 | H11 | 142.6° | 167.2° |
| C7 | N3 | C6 | H12 | 23.1° | 72.4° |
| N1 | C2 | N | C1 | 176.8° | 180.0° |
| C2 | N1 | H1 | H2 | 180.0° | 179.7° |
| N1 | C2 | N2 | H4 | 179.4° | 180.0° |
| N1 | C2 | N | H21 | 3.2° | 0.0° |
| C2 | N | C1 | H21 | 180.0° | 180.0° |
| C2 | N | C1 | C3 | 160.2° | 155.0° |
| N | C2 | N1 | H1 | 0.0° | 180.0° |
| N | C2 | N1 | H2 | 180.0° | 0.3° |
| N | C2 | N2 | H4 | 0.0° | 0.0° |
| C2 | N | C1 | H8 | 41.7° | 35.0° |
| N | C1 | C3 | H8 | 119.1° | 120.0° |
| N | C1 | C3 | C4 | 179.7° | 121.6° |
| N | C1 | C3 | H16 | 59.4° | 118.4° |
| N | C1 | C3 | H17 | 58.9° | 1.6° |
| C1 | C3 | C4 | H16 | 120.8° | 120.0° |
| C1 | C3 | C4 | H17 | 120.8° | 120.0° |
| C1 | C3 | C4 | C5 | 174.1° | 121.2° |
| C1 | C3 | C4 | H14 | 53.8° | 1.1° |
| C1 | C3 | C4 | H15 | 65.6° | 118.8° |
| C1 | C3 | H16 | H17 | 117.4° | 120.0° |
| C3 | C1 | N | H21 | 19.8° | 25.0° |
| N3 | C6 | C5 | C4 | 57.0° | 150.2° |
| N3 | C6 | C5 | H11 | 120.2° | 119.9° |
| N3 | C6 | C5 | H12 | 120.3° | 119.8° |
| N3 | C6 | C5 | H9 | 177.6° | 89.7° |
| N3 | C6 | C5 | H10 | 63.6° | 30.2° |
| N3 | C6 | H11 | H12 | 119.2° | 120.3° |
| C3 | C4 | C5 | H14 | 120.3° | 120.0° |
| C3 | C4 | C5 | H15 | 120.3° | 120.0° |
| C3 | C4 | C5 | C6 | 176.2° | 132.0° |
| C4 | C3 | C1 | H8 | 60.6° | 1.6° |
| C3 | C4 | C5 | H9 | 63.2° | 11.9° |
| C3 | C4 | C5 | H10 | 55.6° | 108.0° |
| C3 | C4 | H14 | H15 | 119.1° | 119.9° |
| C4 | C3 | H16 | H17 | 117.4° | 120.0° |
| C4 | C5 | C6 | H9 | 120.6° | 120.1° |
| C4 | C5 | C6 | H10 | 120.6° | 120.0° |
| C4 | C5 | H9 | H10 | 118.3° | 119.8° |
| C4 | C5 | C6 | H11 | 177.2° | 89.9° |
| C4 | C5 | C6 | H12 | 63.3° | 30.4° |
| C5 | C4 | H14 | H15 | 119.1° | 120.0° |
| C5 | C4 | C3 | H16 | 65.1° | 1.2° |
| C5 | C4 | C3 | H17 | 53.2° | 118.8° |
| C6 | C5 | H9 | H10 | 118.3° | 119.9° |
| C5 | C6 | H11 | H12 | 119.2° | 120.2° |
| C5 | C6 | N3 | H13 | 82.8° | 132.7° |
| C6 | C5 | C4 | H14 | 55.9° | 108.0° |
| C6 | C5 | C4 | H15 | 63.5° | 12.0° |
| H3 | C8 | C9 | H5 | 57.6° | 174.9° |
| H3 | C8 | C9 | H6 | 176.5° | 65.1° |
| H3 | C8 | N5 | H44 | 176.2° | 169.3° |
| H5 | C9 | C10 | H22 | 67.9° | 180.0° |
| H5 | C9 | C10 | H23 | 173.8° | 60.0° |
| H6 | C9 | C10 | H22 | 51.0° | 60.0° |
| H6 | C9 | C10 | H23 | 67.3° | 180.0° |
| H8 | C1 | C3 | H16 | 178.5° | 121.6° |
| H8 | C1 | C3 | H17 | 60.2° | 118.4° |
| H8 | C1 | N | H21 | 138.3° | 145.0° |
| H9 | C5 | C6 | H11 | 62.2° | 30.2° |
| H9 | C5 | C6 | H12 | 57.3° | 150.5° |
| H9 | C5 | C4 | H14 | 176.5° | 131.9° |
| H9 | C5 | C4 | H15 | 57.1° | 108.1° |
| H10 | C5 | C6 | H11 | 56.7° | 150.1° |
| H10 | C5 | C6 | H12 | 176.1° | 89.6° |
| H10 | C5 | C4 | H14 | 64.7° | 12.0° |
| H10 | C5 | C4 | H15 | 175.9° | 132.0° |
| H11 | C6 | N3 | H13 | 37.4° | 12.9° |
| H12 | C6 | N3 | H13 | 156.9° | 107.5° |
| H14 | C4 | C3 | H16 | 174.6° | 118.9° |
| H14 | C4 | C3 | H17 | 67.1° | 121.2° |
| H15 | C4 | C3 | H16 | 55.2° | 121.2° |
| H15 | C4 | C3 | H17 | 173.6° | 1.2° |
| H18 | N4 | C12 | H26 | 59.5° | 60.0° |
| H18 | N4 | C12 | H27 | 59.5° | 60.0° |
| H19 | N4 | C12 | H26 | 60.5° | 63.9° |
| H19 | N4 | C12 | H27 | 179.5° | 176.0° |
| H22 | C10 | C11 | H24 | 173.7° | 179.9° |
| H22 | C10 | C11 | H25 | 54.6° | 60.0° |
| H23 | C10 | C11 | H24 | 67.9° | 60.1° |
| H23 | C10 | C11 | H25 | 172.9° | 180.0° |
| H24 | C11 | C12 | H26 | 167.0° | 60.0° |
| H24 | C11 | C12 | H27 | 48.0° | 180.0° |
| H25 | C11 | C12 | H26 | 73.8° | 180.0° |
| H25 | C11 | C12 | H27 | 167.2° | 60.0° |
| H28 | C14 | C15 | H29 | 72.7° | 59.0° |
| H28 | C14 | C15 | H30 | 168.4° | 178.9° |
| H28 | C14 | N7 | H47 | 173.4° | 90.3° |
| H32 | C20 | C21 | H33 | 0.6° | 0.5° |
| H37 | C27 | N8 | H48 | 174.5° | 92.5° |
| H38 | C27 | N8 | H48 | 54.8° | 147.0° |
| H39 | C29 | N9 | H49 | 129.7° | 141.8° |
| H40 | C29 | N9 | H49 | 11.2° | 97.6° |
| H41 | C30 | C31 | H42 | 0.1° | 0.5° |
| H42 | C31 | C32 | H43 | 0.1° | 0.2° |
