XQ4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| O1 | C2 | sing | 1.43Å | 1.44Å | |
| C22 | N3 | sing | 1.47Å | 1.48Å | |
| C22 | C21 | sing | 1.53Å | 1.53Å | |
| O5 | C20 | doub | 1.21Å | 1.23Å | |
| N3 | C23 | sing | 1.47Å | 1.48Å | |
| C3 | C2 | sing | 1.51Å | 1.52Å | |
| C3 | C4 | doub | 1.33Å | 1.34Å | |
| C5 | C4 | sing | 1.47Å | 1.47Å | |
| C5 | C6 | doub | 1.33Å | 1.35Å | |
| C8 | C6 | sing | 1.51Å | 1.51Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C2 | C48 | sing | 1.53Å | 1.54Å | |
| C20 | C21 | sing | 1.51Å | 1.52Å | |
| C20 | N2 | sing | 1.35Å | 1.35Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| O12 | C48 | sing | 1.43Å | 1.43Å | |
| C9 | C53 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C48 | N6 | sing | 1.47Å | 1.46Å | |
| C48 | C47 | sing | 1.53Å | 1.53Å | |
| N2 | C17 | sing | 1.46Å | 1.48Å | |
| N2 | C19 | sing | 1.46Å | 1.46Å | |
| C17 | C16 | sing | 1.51Å | 1.52Å | |
| N6 | C49 | sing | 1.34Å | 1.34Å | |
| C53 | C51 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C47 | C46 | sing | 1.53Å | 1.53Å | |
| C49 | O13 | doub | 1.21Å | 1.22Å | |
| C49 | O14 | sing | 1.34Å | 1.46Å | |
| C51 | O15 | sing | 1.36Å | 1.37Å | |
| C51 | C50 | doub | 1.39Å | 1.39Å | Aromatic |
| C52 | O15 | sing | 1.43Å | 1.43Å | |
| C16 | O3 | sing | 1.34Å | 1.45Å | |
| C16 | O4 | doub | 1.21Å | 1.22Å | |
| C11 | C50 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | N1 | sing | 1.41Å | 1.42Å | |
| O3 | C15 | sing | 1.45Å | 1.43Å | |
| C50 | CL1 | sing | 1.74Å | 1.80Å | |
| C12 | N1 | sing | 1.46Å | 1.47Å | |
| O14 | C46 | sing | 1.44Å | 1.43Å | |
| C46 | C44 | sing | 1.53Å | 1.53Å | |
| N1 | C13 | sing | 1.35Å | 1.35Å | |
| C42 | C41 | sing | 1.53Å | 1.53Å | |
| C15 | C41 | sing | 1.53Å | 1.52Å | |
| C15 | C14 | sing | 1.52Å | 1.52Å | |
| C13 | C14 | sing | 1.50Å | 1.52Å | |
| C13 | O2 | doub | 1.21Å | 1.22Å | |
| C41 | C43 | sing | 1.53Å | 1.54Å | |
| C41 | O11 | sing | 1.43Å | 1.41Å | |
| C44 | C43 | sing | 1.53Å | 1.53Å | |
| C44 | C45 | sing | 1.53Å | 1.53Å | |
| C43 | O11 | sing | 1.43Å | 1.44Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| N3 | H2 | sing | 1.01Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N6 | H6 | sing | 0.97Å | 1.00Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C42 | H9 | sing | 1.09Å | 1.10Å | |
| C42 | H10 | sing | 1.09Å | 1.10Å | |
| C42 | H11 | sing | 1.09Å | 1.10Å | |
| C47 | H12 | sing | 1.09Å | 1.10Å | |
| C47 | H13 | sing | 1.09Å | 1.10Å | |
| O12 | H14 | sing | 0.97Å | 0.95Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C3 | H18 | sing | 1.08Å | 1.08Å | |
| C7 | H19 | sing | 1.09Å | 1.10Å | |
| C7 | H20 | sing | 1.09Å | 1.10Å | |
| C7 | H21 | sing | 1.09Å | 1.10Å | |
| C10 | H22 | sing | 1.08Å | 1.08Å | |
| C53 | H23 | sing | 1.08Å | 1.08Å | |
| C52 | H24 | sing | 1.09Å | 1.10Å | |
| C52 | H25 | sing | 1.09Å | 1.10Å | |
| C52 | H26 | sing | 1.09Å | 1.10Å | |
| C12 | H27 | sing | 1.09Å | 1.10Å | |
| C12 | H28 | sing | 1.09Å | 1.10Å | |
| C12 | H29 | sing | 1.09Å | 1.10Å | |
| C14 | H30 | sing | 1.09Å | 1.10Å | |
| C14 | H31 | sing | 1.09Å | 1.10Å | |
| C46 | H32 | sing | 1.09Å | 1.10Å | |
| C44 | H33 | sing | 1.09Å | 1.10Å | |
| C45 | H34 | sing | 1.09Å | 1.10Å | |
| C45 | H35 | sing | 1.09Å | 1.10Å | |
| C45 | H36 | sing | 1.09Å | 1.10Å | |
| C43 | H37 | sing | 1.09Å | 1.10Å | |
| C15 | H38 | sing | 1.09Å | 1.10Å | |
| C17 | H39 | sing | 1.09Å | 1.10Å | |
| C18 | H40 | sing | 1.09Å | 1.10Å | |
| C18 | H41 | sing | 1.09Å | 1.10Å | |
| C18 | H42 | sing | 1.09Å | 1.10Å | |
| C19 | H43 | sing | 1.09Å | 1.10Å | |
| C19 | H44 | sing | 1.09Å | 1.10Å | |
| C19 | H45 | sing | 1.09Å | 1.10Å | |
| C21 | H46 | sing | 1.09Å | 1.10Å | |
| C21 | H47 | sing | 1.09Å | 1.10Å | |
| C22 | H48 | sing | 1.09Å | 1.10Å | |
| C22 | H49 | sing | 1.09Å | 1.10Å | |
| C23 | H50 | sing | 1.09Å | 1.10Å | |
| C23 | H51 | sing | 1.09Å | 1.10Å | |
| C23 | H52 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | C2 | 115.8° | 114.0° |
| O1 | C1 | H15 | 109.5° | 109.4° |
| O1 | C1 | H16 | 109.5° | 109.5° |
| O1 | C1 | H17 | 109.5° | 109.5° |
| O1 | C2 | C3 | 108.6° | 109.3° |
| O1 | C2 | C48 | 109.9° | 109.4° |
| O1 | C2 | H1 | 110.2° | 109.4° |
| N3 | C22 | C21 | 111.1° | 109.5° |
| C22 | N3 | C23 | 114.1° | 111.0° |
| C22 | N3 | H2 | 108.3° | 111.0° |
| N3 | C22 | H48 | 109.1° | 109.5° |
| N3 | C22 | H49 | 109.1° | 109.5° |
| C22 | C21 | C20 | 112.8° | 109.5° |
| C22 | C21 | H46 | 108.6° | 109.5° |
| C22 | C21 | H47 | 108.6° | 109.4° |
| C21 | C22 | H48 | 109.1° | 109.4° |
| C21 | C22 | H49 | 109.1° | 109.5° |
| O5 | C20 | C21 | 120.0° | 120.0° |
| O5 | C20 | N2 | 122.5° | 120.0° |
| C23 | N3 | H2 | 108.3° | 111.0° |
| N3 | C23 | H50 | 109.5° | 109.4° |
| N3 | C23 | H51 | 109.5° | 109.4° |
| N3 | C23 | H52 | 109.5° | 109.4° |
| C2 | C3 | C4 | 121.7° | 120.6° |
| C3 | C2 | C48 | 110.3° | 109.9° |
| C3 | C2 | H1 | 109.1° | 109.4° |
| C2 | C3 | H18 | 119.1° | 119.5° |
| C3 | C4 | C5 | 119.2° | 119.7° |
| C3 | C4 | H4 | 120.4° | 119.8° |
| C4 | C3 | H18 | 119.1° | 119.9° |
| C4 | C5 | C6 | 124.0° | 121.1° |
| C5 | C4 | H4 | 120.4° | 120.5° |
| C4 | C5 | H5 | 118.0° | 119.5° |
| C5 | C6 | C8 | 119.0° | 120.2° |
| C5 | C6 | C7 | 122.6° | 119.9° |
| C6 | C5 | H5 | 118.0° | 119.4° |
| C6 | C8 | C9 | 110.9° | 109.9° |
| C8 | C6 | C7 | 118.4° | 119.9° |
| C6 | C8 | H7 | 109.1° | 109.4° |
| C6 | C8 | H8 | 109.1° | 109.4° |
| C8 | C9 | C53 | 119.5° | 119.7° |
| C8 | C9 | C10 | 120.8° | 119.9° |
| C9 | C8 | H7 | 109.1° | 109.4° |
| C9 | C8 | H8 | 109.1° | 109.4° |
| C2 | C48 | O12 | 107.7° | 109.4° |
| C2 | C48 | N6 | 111.4° | 109.4° |
| C2 | C48 | C47 | 110.6° | 109.7° |
| C48 | C2 | H1 | 108.8° | 109.4° |
| C21 | C20 | N2 | 117.5° | 120.0° |
| C20 | C21 | H46 | 108.6° | 109.5° |
| C20 | C21 | H47 | 108.6° | 109.5° |
| C20 | N2 | C17 | 118.8° | 120.0° |
| C20 | N2 | C19 | 122.6° | 120.0° |
| C6 | C7 | H19 | 109.5° | 109.5° |
| C6 | C7 | H20 | 109.4° | 109.5° |
| C6 | C7 | H21 | 109.4° | 109.4° |
| C18 | C17 | N2 | 108.5° | 109.5° |
| C18 | C17 | C16 | 110.9° | 109.5° |
| C18 | C17 | H39 | 106.9° | 109.5° |
| C17 | C18 | H40 | 109.5° | 109.5° |
| C17 | C18 | H41 | 109.5° | 109.5° |
| C17 | C18 | H42 | 109.5° | 109.5° |
| O12 | C48 | N6 | 107.6° | 109.5° |
| O12 | C48 | C47 | 107.8° | 109.4° |
| C48 | O12 | H14 | 109.5° | 114.0° |
| C53 | C9 | C10 | 119.8° | 120.3° |
| C9 | C53 | C51 | 120.1° | 119.9° |
| C9 | C53 | H23 | 120.0° | 120.1° |
| C9 | C10 | C11 | 120.2° | 120.2° |
| C9 | C10 | H22 | 119.9° | 119.9° |
| N6 | C48 | C47 | 111.7° | 109.4° |
| C48 | N6 | C49 | 123.4° | 120.9° |
| C48 | N6 | H6 | 118.3° | 119.6° |
| C48 | C47 | C46 | 112.6° | 109.0° |
| C48 | C47 | H12 | 108.7° | 109.5° |
| C48 | C47 | H13 | 108.7° | 109.6° |
| C17 | N2 | C19 | 118.6° | 120.0° |
| N2 | C17 | C16 | 115.4° | 109.5° |
| N2 | C17 | H39 | 107.6° | 109.5° |
| N2 | C19 | H43 | 109.5° | 109.5° |
| N2 | C19 | H44 | 109.5° | 109.5° |
| N2 | C19 | H45 | 109.5° | 109.4° |
| C17 | C16 | O3 | 117.8° | 120.0° |
| C17 | C16 | O4 | 122.1° | 120.0° |
| C16 | C17 | H39 | 107.1° | 109.4° |
| N6 | C49 | O13 | 122.0° | 118.1° |
| N6 | C49 | O14 | 121.5° | 123.7° |
| C49 | N6 | H6 | 118.3° | 119.6° |
| C53 | C51 | O15 | 119.6° | 120.0° |
| C53 | C51 | C50 | 120.2° | 120.0° |
| C51 | C53 | H23 | 120.0° | 120.0° |
| C10 | C11 | C50 | 119.4° | 119.6° |
| C10 | C11 | N1 | 120.9° | 119.2° |
| C11 | C10 | H22 | 119.9° | 119.9° |
| C47 | C46 | O14 | 108.0° | 110.0° |
| C47 | C46 | C44 | 114.6° | 108.8° |
| C46 | C47 | H12 | 108.7° | 109.6° |
| C46 | C47 | H13 | 108.7° | 109.6° |
| C47 | C46 | H32 | 107.6° | 109.4° |
| O13 | C49 | O14 | 116.6° | 118.2° |
| C49 | O14 | C46 | 112.7° | 120.7° |
| O15 | C51 | C50 | 120.2° | 120.0° |
| C51 | O15 | C52 | 120.8° | 117.0° |
| C51 | C50 | C11 | 120.4° | 119.8° |
| C51 | C50 | CL1 | 119.3° | 120.1° |
| O15 | C52 | H24 | 109.5° | 109.5° |
| O15 | C52 | H25 | 109.4° | 109.5° |
| O15 | C52 | H26 | 109.5° | 109.5° |
| O3 | C16 | O4 | 120.0° | 120.0° |
| C16 | O3 | C15 | 118.9° | 117.1° |
| C50 | C11 | N1 | 119.7° | 121.1° |
| C11 | C50 | CL1 | 120.3° | 120.1° |
| C11 | N1 | C12 | 114.9° | 119.2° |
| C11 | N1 | C13 | 121.8° | 121.5° |
| O3 | C15 | C41 | 108.9° | 109.3° |
| O3 | C15 | C14 | 110.4° | 109.3° |
| O3 | C15 | H38 | 110.3° | 109.1° |
| C12 | N1 | C13 | 123.3° | 119.3° |
| N1 | C12 | H27 | 109.5° | 109.5° |
| N1 | C12 | H28 | 109.5° | 109.5° |
| N1 | C12 | H29 | 109.5° | 109.5° |
| O14 | C46 | C44 | 110.0° | 109.5° |
| O14 | C46 | H32 | 108.9° | 109.4° |
| C46 | C44 | C43 | 112.8° | 111.0° |
| C46 | C44 | C45 | 110.8° | 109.2° |
| C44 | C46 | H32 | 107.6° | 109.7° |
| C46 | C44 | H33 | 107.7° | 109.2° |
| N1 | C13 | C14 | 121.7° | 122.6° |
| N1 | C13 | O2 | 122.1° | 118.7° |
| C42 | C41 | C15 | 117.5° | 115.6° |
| C42 | C41 | C43 | 118.3° | 117.4° |
| C42 | C41 | O11 | 118.1° | 117.9° |
| C41 | C42 | H9 | 109.5° | 109.5° |
| C41 | C42 | H10 | 109.5° | 109.5° |
| C41 | C42 | H11 | 109.5° | 109.4° |
| C41 | C15 | C14 | 109.3° | 110.4° |
| C15 | C41 | C43 | 111.1° | 118.9° |
| C15 | C41 | O11 | 119.5° | 117.1° |
| C41 | C15 | H38 | 109.0° | 109.3° |
| C15 | C14 | C13 | 109.4° | 112.0° |
| C15 | C14 | H30 | 109.5° | 109.0° |
| C15 | C14 | H31 | 109.5° | 108.9° |
| C14 | C15 | H38 | 109.0° | 109.3° |
| C14 | C13 | O2 | 116.3° | 118.7° |
| C13 | C14 | H30 | 109.5° | 109.0° |
| C13 | C14 | H31 | 109.5° | 108.9° |
| C43 | C41 | O11 | 58.2° | 57.6° |
| C41 | C43 | C44 | 126.0° | 117.6° |
| C41 | C43 | O11 | 56.4° | 57.5° |
| C41 | C43 | H37 | 116.3° | 116.4° |
| C41 | O11 | C43 | 65.3° | 64.9° |
| C43 | C44 | C45 | 110.0° | 109.2° |
| C44 | C43 | O11 | 106.1° | 117.0° |
| C43 | C44 | H33 | 107.7° | 109.1° |
| C44 | C43 | H37 | 116.4° | 116.3° |
| C45 | C44 | H33 | 107.7° | 109.1° |
| C44 | C45 | H34 | 109.5° | 109.5° |
| C44 | C45 | H35 | 109.5° | 109.5° |
| C44 | C45 | H36 | 109.5° | 109.5° |
| O11 | C43 | H37 | 118.3° | 119.1° |
| H7 | C8 | H8 | 109.5° | 109.3° |
| H9 | C42 | H10 | 109.4° | 109.5° |
| H9 | C42 | H11 | 109.5° | 109.4° |
| H10 | C42 | H11 | 109.4° | 109.5° |
| H12 | C47 | H13 | 109.5° | 109.6° |
| H15 | C1 | H16 | 109.5° | 109.4° |
| H15 | C1 | H17 | 109.5° | 109.4° |
| H16 | C1 | H17 | 109.5° | 109.5° |
| H19 | C7 | H20 | 109.5° | 109.6° |
| H19 | C7 | H21 | 109.4° | 109.5° |
| H20 | C7 | H21 | 109.5° | 109.4° |
| H24 | C52 | H25 | 109.5° | 109.5° |
| H24 | C52 | H26 | 109.5° | 109.5° |
| H25 | C52 | H26 | 109.5° | 109.4° |
| H27 | C12 | H28 | 109.5° | 109.4° |
| H27 | C12 | H29 | 109.5° | 109.5° |
| H28 | C12 | H29 | 109.5° | 109.5° |
| H30 | C14 | H31 | 109.4° | 109.0° |
| H34 | C45 | H35 | 109.4° | 109.4° |
| H34 | C45 | H36 | 109.5° | 109.5° |
| H35 | C45 | H36 | 109.5° | 109.5° |
| H40 | C18 | H41 | 109.5° | 109.5° |
| H40 | C18 | H42 | 109.5° | 109.4° |
| H41 | C18 | H42 | 109.4° | 109.5° |
| H43 | C19 | H44 | 109.5° | 109.5° |
| H43 | C19 | H45 | 109.5° | 109.5° |
| H44 | C19 | H45 | 109.5° | 109.5° |
| H46 | C21 | H47 | 109.5° | 109.5° |
| H48 | C22 | H49 | 109.5° | 109.5° |
| H50 | C23 | H51 | 109.5° | 109.5° |
| H50 | C23 | H52 | 109.5° | 109.5° |
| H51 | C23 | H52 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O1 | C2 | C3 | 107.4° | 89.6° |
| C1 | O1 | C2 | C48 | 131.9° | 150.0° |
| C1 | O1 | C2 | H1 | 12.1° | 30.2° |
| O1 | C1 | H15 | H16 | 120.0° | 120.0° |
| O1 | C1 | H15 | H17 | 120.0° | 120.0° |
| O1 | C1 | H16 | H17 | 120.0° | 120.1° |
| O1 | C2 | C3 | C48 | 120.4° | 120.1° |
| O1 | C2 | C3 | H1 | 120.2° | 119.8° |
| O1 | C2 | C3 | C4 | 140.3° | 26.1° |
| O1 | C2 | C48 | H1 | 120.8° | 119.8° |
| O1 | C2 | C48 | O12 | 59.5° | 35.5° |
| O1 | C2 | C48 | N6 | 58.2° | 84.4° |
| O1 | C2 | C48 | C47 | 177.0° | 155.6° |
| C2 | O1 | C1 | H15 | 180.0° | 180.0° |
| C2 | O1 | C1 | H16 | 60.0° | 60.0° |
| C2 | O1 | C1 | H17 | 60.0° | 60.1° |
| O1 | C2 | C3 | H18 | 39.7° | 154.6° |
| N3 | C22 | C21 | H48 | 120.2° | 120.0° |
| N3 | C22 | C21 | H49 | 120.3° | 120.1° |
| C22 | N3 | C23 | H2 | 120.7° | 123.9° |
| N3 | C22 | C21 | C20 | 179.9° | 180.0° |
| N3 | C22 | C21 | H46 | 59.6° | 60.0° |
| N3 | C22 | C21 | H47 | 59.4° | 60.0° |
| N3 | C22 | H48 | H49 | 119.3° | 120.1° |
| C22 | N3 | C23 | H50 | 180.0° | 60.0° |
| C22 | N3 | C23 | H51 | 60.0° | 180.0° |
| C22 | N3 | C23 | H52 | 60.0° | 60.0° |
| C22 | C21 | C20 | O5 | 22.1° | 0.0° |
| C21 | C22 | N3 | C23 | 86.6° | 180.0° |
| C22 | C21 | C20 | H46 | 120.5° | 120.0° |
| C22 | C21 | C20 | H47 | 120.5° | 120.0° |
| C22 | C21 | C20 | N2 | 159.1° | 179.9° |
| C21 | C22 | N3 | H2 | 34.0° | 56.0° |
| C22 | C21 | H46 | H47 | 118.5° | 120.0° |
| C21 | C22 | H48 | H49 | 119.3° | 120.0° |
| O5 | C20 | C21 | N2 | 178.8° | 180.0° |
| O5 | C20 | N2 | C17 | 52.6° | 0.0° |
| O5 | C20 | N2 | C19 | 125.7° | 180.0° |
| O5 | C20 | C21 | H46 | 98.4° | 120.0° |
| O5 | C20 | C21 | H47 | 142.6° | 120.0° |
| C23 | N3 | C22 | H48 | 33.6° | 60.0° |
| C23 | N3 | C22 | H49 | 153.1° | 60.0° |
| N3 | C23 | H50 | H51 | 120.0° | 120.0° |
| N3 | C23 | H50 | H52 | 120.0° | 119.9° |
| N3 | C23 | H51 | H52 | 120.0° | 119.9° |
| C2 | C3 | C4 | H18 | 180.0° | 179.3° |
| C2 | C3 | C4 | C5 | 179.3° | 179.7° |
| C3 | C2 | C48 | H1 | 119.6° | 120.1° |
| C3 | C2 | C48 | O12 | 60.2° | 84.5° |
| C3 | C2 | C48 | N6 | 177.9° | 155.5° |
| C3 | C2 | C48 | C47 | 57.3° | 35.6° |
| C2 | C3 | C4 | H4 | 0.7° | 1.3° |
| C3 | C4 | C5 | H4 | 180.0° | 179.1° |
| C3 | C4 | C5 | C6 | 179.9° | 149.8° |
| C4 | C3 | C2 | C48 | 99.3° | 94.0° |
| C4 | C3 | C2 | H1 | 20.1° | 145.9° |
| C3 | C4 | C5 | H5 | 0.0° | 31.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.1° |
| C4 | C5 | C6 | C8 | 179.8° | 178.9° |
| C4 | C5 | C6 | C7 | 0.5° | 0.6° |
| C5 | C4 | C3 | H18 | 0.8° | 1.0° |
| C5 | C6 | C8 | C7 | 179.3° | 179.5° |
| C5 | C6 | C8 | C9 | 114.8° | 126.0° |
| C6 | C5 | C4 | H4 | 0.1° | 29.2° |
| C5 | C6 | C8 | H7 | 5.4° | 113.9° |
| C5 | C6 | C8 | H8 | 125.0° | 5.9° |
| C5 | C6 | C7 | H19 | 180.0° | 0.1° |
| C5 | C6 | C7 | H20 | 60.0° | 120.0° |
| C5 | C6 | C7 | H21 | 60.0° | 120.1° |
| C6 | C8 | C9 | H7 | 120.2° | 120.1° |
| C6 | C8 | C9 | H8 | 120.2° | 120.2° |
| C6 | C8 | C9 | C53 | 101.2° | 150.2° |
| C6 | C8 | C9 | C10 | 79.1° | 29.6° |
| C8 | C6 | C5 | H5 | 0.2° | 0.2° |
| C6 | C8 | H7 | H8 | 119.3° | 119.9° |
| C8 | C6 | C7 | H19 | 0.7° | 179.7° |
| C8 | C6 | C7 | H20 | 119.3° | 59.6° |
| C8 | C6 | C7 | H21 | 120.7° | 60.4° |
| C9 | C8 | C6 | C7 | 65.9° | 54.5° |
| C8 | C9 | C53 | C10 | 179.7° | 179.9° |
| C8 | C9 | C53 | C51 | 179.8° | 179.4° |
| C8 | C9 | C10 | C11 | 179.8° | 178.9° |
| C9 | C8 | H7 | H8 | 119.3° | 119.7° |
| C8 | C9 | C10 | H22 | 0.2° | 1.1° |
| C8 | C9 | C53 | H23 | 0.2° | 0.7° |
| C2 | C48 | O12 | N6 | 120.2° | 119.9° |
| C2 | C48 | O12 | C47 | 119.3° | 120.2° |
| C2 | C48 | N6 | C47 | 124.1° | 120.2° |
| C2 | C48 | N6 | C49 | 118.9° | 146.1° |
| C2 | C48 | C47 | C46 | 154.9° | 173.1° |
| C2 | C48 | N6 | H6 | 61.2° | 33.9° |
| C2 | C48 | C47 | H12 | 84.7° | 67.0° |
| C2 | C48 | C47 | H13 | 34.4° | 53.2° |
| C2 | C48 | O12 | H14 | 180.0° | 60.0° |
| C48 | C2 | C3 | H18 | 80.7° | 85.3° |
| C21 | C20 | N2 | C17 | 128.7° | 180.0° |
| C21 | C20 | N2 | C19 | 53.0° | 0.0° |
| C20 | C21 | H46 | H47 | 118.5° | 120.0° |
| C20 | C21 | C22 | H48 | 59.7° | 60.0° |
| C20 | C21 | C22 | H49 | 59.8° | 59.9° |
| C20 | N2 | C17 | C18 | 85.9° | 120.0° |
| C20 | N2 | C17 | C19 | 178.4° | 180.0° |
| C20 | N2 | C17 | C16 | 148.9° | 120.0° |
| C20 | N2 | C17 | H39 | 29.4° | 0.0° |
| C20 | N2 | C19 | H43 | 180.0° | 90.0° |
| C20 | N2 | C19 | H44 | 60.0° | 30.0° |
| C20 | N2 | C19 | H45 | 60.0° | 150.0° |
| N2 | C20 | C21 | H46 | 80.4° | 60.0° |
| N2 | C20 | C21 | H47 | 38.6° | 60.0° |
| C7 | C6 | C5 | H5 | 179.5° | 179.8° |
| C7 | C6 | C8 | H7 | 173.9° | 65.6° |
| C7 | C6 | C8 | H8 | 54.3° | 174.6° |
| C6 | C7 | H19 | H20 | 120.0° | 120.0° |
| C6 | C7 | H19 | H21 | 120.0° | 120.0° |
| C6 | C7 | H20 | H21 | 120.0° | 119.9° |
| C18 | C17 | N2 | C16 | 125.2° | 120.0° |
| C18 | C17 | N2 | H39 | 115.4° | 120.0° |
| C18 | C17 | N2 | C19 | 92.4° | 60.0° |
| C18 | C17 | C16 | H39 | 116.3° | 120.0° |
| C18 | C17 | C16 | O3 | 149.1° | 60.0° |
| C18 | C17 | C16 | O4 | 30.0° | 120.0° |
| C17 | C18 | H40 | H41 | 120.0° | 120.0° |
| C17 | C18 | H40 | H42 | 120.0° | 120.0° |
| C17 | C18 | H41 | H42 | 120.0° | 120.0° |
| O12 | C48 | N6 | C47 | 118.0° | 119.9° |
| O12 | C48 | N6 | C49 | 123.3° | 94.0° |
| O12 | C48 | C47 | C46 | 87.7° | 66.8° |
| O12 | C48 | C2 | H1 | 179.7° | 155.4° |
| O12 | C48 | N6 | H6 | 56.7° | 86.0° |
| O12 | C48 | C47 | H12 | 32.8° | 53.1° |
| O12 | C48 | C47 | H13 | 151.9° | 173.3° |
| C9 | C53 | C51 | H23 | 180.0° | 179.9° |
| C53 | C9 | C10 | C11 | 0.1° | 0.9° |
| C9 | C53 | C51 | O15 | 179.8° | 178.8° |
| C9 | C53 | C51 | C50 | 0.1° | 1.2° |
| C53 | C9 | C8 | H7 | 138.6° | 30.1° |
| C53 | C9 | C8 | H8 | 19.0° | 89.6° |
| C53 | C9 | C10 | H22 | 179.9° | 179.0° |
| C10 | C9 | C53 | C51 | 0.1° | 0.8° |
| C9 | C10 | C11 | H22 | 180.0° | 180.0° |
| C9 | C10 | C11 | C50 | 0.1° | 2.2° |
| C9 | C10 | C11 | N1 | 179.8° | 175.9° |
| C10 | C9 | C8 | H7 | 41.1° | 149.8° |
| C10 | C9 | C8 | H8 | 160.7° | 90.5° |
| C10 | C9 | C53 | H23 | 179.9° | 179.2° |
| C48 | N6 | C49 | H6 | 180.0° | 180.0° |
| N6 | C48 | C47 | C46 | 30.3° | 53.2° |
| C48 | N6 | C49 | O13 | 168.3° | 178.1° |
| C48 | N6 | C49 | O14 | 11.3° | 1.9° |
| N6 | C48 | C2 | H1 | 62.5° | 35.4° |
| N6 | C48 | C47 | H12 | 150.8° | 173.0° |
| N6 | C48 | C47 | H13 | 90.2° | 66.7° |
| N6 | C48 | O12 | H14 | 59.8° | 59.9° |
| C47 | C48 | N6 | C49 | 5.3° | 26.0° |
| C48 | C47 | C46 | H12 | 120.5° | 119.8° |
| C48 | C47 | C46 | H13 | 120.5° | 119.9° |
| C48 | C47 | C46 | O14 | 60.9° | 55.2° |
| C48 | C47 | C46 | C44 | 176.2° | 175.2° |
| C47 | C48 | C2 | H1 | 62.2° | 84.5° |
| C47 | C48 | N6 | H6 | 174.7° | 154.0° |
| C48 | C47 | H12 | H13 | 118.6° | 120.3° |
| C47 | C48 | O12 | H14 | 60.7° | 179.8° |
| C48 | C47 | C46 | H32 | 56.5° | 64.9° |
| N2 | C17 | C16 | H39 | 119.8° | 120.0° |
| N2 | C17 | C16 | O3 | 86.9° | 180.0° |
| N2 | C17 | C16 | O4 | 93.9° | 0.0° |
| N2 | C17 | C18 | H40 | 180.0° | 60.0° |
| N2 | C17 | C18 | H41 | 60.0° | 180.0° |
| N2 | C17 | C18 | H42 | 60.0° | 60.0° |
| C17 | N2 | C19 | H43 | 1.7° | 90.0° |
| C17 | N2 | C19 | H44 | 118.3° | 150.0° |
| C17 | N2 | C19 | H45 | 121.7° | 30.0° |
| C19 | N2 | C17 | C16 | 32.7° | 60.0° |
| C19 | N2 | C17 | H39 | 152.2° | 180.0° |
| N2 | C19 | H43 | H44 | 120.0° | 120.0° |
| N2 | C19 | H43 | H45 | 120.0° | 120.0° |
| N2 | C19 | H44 | H45 | 120.0° | 120.0° |
| C17 | C16 | O3 | O4 | 179.1° | 180.0° |
| C17 | C16 | O3 | C15 | 164.0° | 180.0° |
| C16 | C17 | C18 | H40 | 52.2° | 60.0° |
| C16 | C17 | C18 | H41 | 172.2° | 60.0° |
| C16 | C17 | C18 | H42 | 67.8° | 180.0° |
| N6 | C49 | O13 | O14 | 179.7° | 180.0° |
| N6 | C49 | O14 | C46 | 21.3° | 0.1° |
| C53 | C51 | O15 | C50 | 179.7° | 180.0° |
| C53 | C51 | O15 | C52 | 96.7° | 0.0° |
| C53 | C51 | C50 | C11 | 0.1° | 0.1° |
| C53 | C51 | C50 | CL1 | 180.0° | 179.8° |
| C10 | C11 | C50 | C51 | 0.1° | 1.8° |
| C10 | C11 | C50 | N1 | 179.7° | 178.1° |
| C10 | C11 | C50 | CL1 | 180.0° | 178.1° |
| C10 | C11 | N1 | C12 | 99.0° | 178.5° |
| C10 | C11 | N1 | C13 | 81.8° | 1.8° |
| C47 | C46 | O14 | C49 | 55.0° | 29.3° |
| C47 | C46 | O14 | C44 | 125.7° | 119.6° |
| C47 | C46 | O14 | H32 | 116.5° | 120.2° |
| C47 | C46 | C44 | H32 | 119.6° | 119.7° |
| C47 | C46 | C44 | C43 | 55.7° | 126.1° |
| C47 | C46 | C44 | C45 | 179.5° | 113.5° |
| C46 | C47 | H12 | H13 | 118.6° | 120.2° |
| C47 | C46 | C44 | H33 | 63.0° | 5.8° |
| O13 | C49 | O14 | C46 | 159.0° | 179.8° |
| O13 | C49 | N6 | H6 | 11.7° | 1.9° |
| C49 | O14 | C46 | C44 | 179.3° | 148.9° |
| O14 | C49 | N6 | H6 | 168.7° | 178.1° |
| C49 | O14 | C46 | H32 | 61.6° | 90.8° |
| O15 | C51 | C50 | C11 | 179.8° | 179.9° |
| O15 | C51 | C50 | CL1 | 0.3° | 0.2° |
| O15 | C51 | C53 | H23 | 0.2° | 1.2° |
| C51 | O15 | C52 | H24 | 180.0° | 60.0° |
| C51 | O15 | C52 | H25 | 60.0° | 180.0° |
| C51 | O15 | C52 | H26 | 60.0° | 60.0° |
| C50 | C51 | O15 | C52 | 83.0° | 180.0° |
| C51 | C50 | C11 | CL1 | 179.9° | 179.9° |
| C51 | C50 | C11 | N1 | 179.8° | 176.3° |
| C50 | C51 | C53 | H23 | 179.9° | 178.7° |
| O15 | C52 | H24 | H25 | 120.0° | 120.0° |
| O15 | C52 | H24 | H26 | 120.0° | 120.0° |
| O15 | C52 | H25 | H26 | 120.0° | 120.0° |
| C16 | O3 | C15 | C41 | 106.9° | 150.0° |
| C16 | O3 | C15 | C14 | 133.0° | 89.0° |
| C16 | O3 | C15 | H38 | 12.6° | 30.5° |
| O3 | C16 | C17 | H39 | 32.8° | 60.0° |
| O4 | C16 | O3 | C15 | 16.9° | 0.0° |
| O4 | C16 | C17 | H39 | 146.3° | 120.0° |
| C50 | C11 | N1 | C12 | 80.7° | 0.4° |
| C50 | C11 | N1 | C13 | 98.5° | 179.9° |
| C50 | C11 | C10 | H22 | 179.9° | 177.7° |
| N1 | C11 | C50 | CL1 | 0.3° | 3.8° |
| C11 | N1 | C12 | C13 | 179.1° | 179.7° |
| C11 | N1 | C13 | C14 | 4.5° | 156.3° |
| C11 | N1 | C13 | O2 | 176.2° | 23.8° |
| N1 | C11 | C10 | H22 | 0.2° | 4.1° |
| C11 | N1 | C12 | H27 | 180.0° | 178.2° |
| C11 | N1 | C12 | H28 | 60.0° | 58.3° |
| C11 | N1 | C12 | H29 | 60.0° | 61.7° |
| O3 | C15 | C41 | C42 | 54.0° | 166.9° |
| O3 | C15 | C41 | C14 | 120.7° | 120.3° |
| O3 | C15 | C41 | H38 | 120.3° | 119.4° |
| O3 | C15 | C14 | H38 | 121.2° | 119.4° |
| O3 | C15 | C14 | C13 | 60.0° | 170.4° |
| O3 | C15 | C41 | C43 | 86.7° | 45.1° |
| O3 | C15 | C41 | O11 | 151.3° | 21.0° |
| O3 | C15 | C14 | H30 | 60.0° | 68.9° |
| O3 | C15 | C14 | H31 | 180.0° | 49.9° |
| C12 | N1 | C13 | C14 | 174.6° | 24.0° |
| C12 | N1 | C13 | O2 | 4.8° | 155.9° |
| N1 | C12 | H27 | H28 | 120.0° | 120.0° |
| N1 | C12 | H27 | H29 | 120.0° | 120.0° |
| N1 | C12 | H28 | H29 | 120.0° | 120.0° |
| O14 | C46 | C44 | H32 | 118.5° | 120.0° |
| O14 | C46 | C44 | C43 | 177.5° | 113.6° |
| O14 | C46 | C44 | C45 | 58.7° | 6.7° |
| O14 | C46 | C47 | H12 | 178.7° | 175.0° |
| O14 | C46 | C47 | H13 | 59.6° | 64.7° |
| O14 | C46 | C44 | H33 | 58.9° | 126.0° |
| C46 | C44 | C43 | C41 | 106.8° | 124.7° |
| C46 | C44 | C43 | C45 | 124.2° | 120.4° |
| C46 | C44 | C43 | H33 | 118.7° | 120.4° |
| C46 | C44 | C45 | H33 | 117.6° | 119.3° |
| C46 | C44 | C43 | O11 | 166.7° | 169.8° |
| C44 | C46 | C47 | H12 | 55.7° | 65.0° |
| C44 | C46 | C47 | H13 | 63.3° | 55.2° |
| C46 | C44 | C45 | H34 | 180.0° | 60.0° |
| C46 | C44 | C45 | H35 | 60.0° | 180.0° |
| C46 | C44 | C45 | H36 | 60.0° | 60.0° |
| C46 | C44 | C43 | H37 | 59.4° | 20.3° |
| N1 | C13 | C14 | C15 | 116.4° | 98.3° |
| N1 | C13 | C14 | O2 | 179.4° | 179.9° |
| C13 | N1 | C12 | H27 | 0.8° | 2.0° |
| C13 | N1 | C12 | H28 | 120.9° | 122.0° |
| C13 | N1 | C12 | H29 | 119.1° | 118.0° |
| N1 | C13 | C14 | H30 | 3.6° | 141.0° |
| N1 | C13 | C14 | H31 | 123.6° | 22.2° |
| C42 | C41 | C15 | C43 | 140.7° | 147.9° |
| C42 | C41 | C15 | O11 | 154.7° | 145.9° |
| C42 | C41 | C15 | C14 | 66.7° | 72.8° |
| C42 | C41 | C43 | O11 | 107.2° | 107.1° |
| C42 | C41 | C43 | C44 | 21.1° | 1.2° |
| C41 | C42 | H9 | H10 | 120.0° | 120.0° |
| C41 | C42 | H9 | H11 | 120.0° | 120.0° |
| C41 | C42 | H10 | H11 | 120.0° | 120.0° |
| C42 | C41 | C43 | H37 | 145.0° | 143.8° |
| C42 | C41 | C15 | H38 | 174.3° | 47.5° |
| C41 | C15 | C14 | H38 | 119.0° | 120.3° |
| C41 | C15 | C14 | C13 | 179.7° | 69.3° |
| C15 | C41 | C43 | O11 | 112.5° | 105.5° |
| C15 | C41 | C43 | C44 | 161.5° | 148.6° |
| C15 | C41 | C42 | H9 | 180.0° | 143.2° |
| C15 | C41 | C42 | H10 | 60.0° | 23.2° |
| C15 | C41 | C42 | H11 | 60.0° | 96.8° |
| C41 | C15 | C14 | H30 | 59.7° | 51.4° |
| C41 | C15 | C14 | H31 | 60.3° | 170.2° |
| C15 | C41 | C43 | H37 | 4.7° | 3.6° |
| C15 | C14 | C13 | H30 | 120.0° | 120.7° |
| C15 | C14 | C13 | H31 | 120.0° | 120.5° |
| C15 | C14 | C13 | O2 | 64.2° | 81.6° |
| C14 | C15 | C41 | C43 | 152.6° | 75.2° |
| C14 | C15 | C41 | O11 | 88.0° | 141.3° |
| C15 | C14 | H30 | H31 | 120.0° | 118.7° |
| C13 | C14 | H30 | H31 | 120.0° | 118.8° |
| C13 | C14 | C15 | H38 | 61.3° | 51.0° |
| O2 | C13 | C14 | H30 | 175.8° | 39.1° |
| O2 | C13 | C14 | H31 | 55.8° | 157.9° |
| C41 | C43 | C44 | O11 | 59.9° | 65.5° |
| C41 | C43 | C44 | H37 | 166.2° | 145.0° |
| C41 | C43 | C44 | C45 | 129.0° | 114.9° |
| C41 | C43 | O11 | H37 | 104.3° | 104.4° |
| C43 | C41 | C42 | H9 | 42.2° | 68.3° |
| C43 | C41 | C42 | H10 | 162.1° | 171.6° |
| C43 | C41 | C42 | H11 | 77.9° | 51.6° |
| C41 | C43 | C44 | H33 | 11.9° | 4.3° |
| C43 | C41 | C15 | H38 | 33.6° | 164.6° |
| O11 | C41 | C42 | H9 | 24.9° | 2.4° |
| O11 | C41 | C42 | H10 | 95.1° | 122.5° |
| O11 | C41 | C42 | H11 | 144.9° | 117.6° |
| O11 | C41 | C15 | H38 | 31.0° | 98.4° |
| C43 | C44 | C45 | H33 | 117.1° | 119.2° |
| C44 | C43 | O11 | H37 | 132.9° | 148.6° |
| C43 | C44 | C46 | H32 | 63.9° | 6.4° |
| C43 | C44 | C45 | H34 | 54.7° | 61.4° |
| C43 | C44 | C45 | H35 | 174.6° | 58.5° |
| C43 | C44 | C45 | H36 | 65.4° | 178.6° |
| C45 | C44 | C43 | O11 | 69.1° | 49.4° |
| C45 | C44 | C46 | H32 | 59.9° | 126.8° |
| C44 | C45 | H34 | H35 | 120.0° | 120.0° |
| C44 | C45 | H34 | H36 | 120.0° | 120.0° |
| C44 | C45 | H35 | H36 | 120.0° | 120.0° |
| C45 | C44 | C43 | H37 | 64.8° | 100.1° |
| O11 | C43 | C44 | H33 | 48.0° | 69.8° |
| H1 | C2 | C3 | H18 | 159.9° | 34.8° |
| H2 | N3 | C22 | H48 | 154.3° | 63.9° |
| H2 | N3 | C22 | H49 | 86.2° | 176.1° |
| H2 | N3 | C23 | H50 | 59.3° | 63.9° |
| H2 | N3 | C23 | H51 | 179.4° | 56.1° |
| H2 | N3 | C23 | H52 | 60.7° | 176.1° |
| H4 | C4 | C5 | H5 | 179.9° | 149.9° |
| H4 | C4 | C3 | H18 | 179.2° | 178.0° |
| H9 | C42 | H10 | H11 | 120.0° | 120.0° |
| H12 | C47 | C46 | H32 | 63.9° | 54.9° |
| H13 | C47 | C46 | H32 | 177.0° | 175.1° |
| H15 | C1 | H16 | H17 | 120.0° | 119.9° |
| H19 | C7 | H20 | H21 | 120.0° | 120.0° |
| H24 | C52 | H25 | H26 | 120.0° | 120.0° |
| H27 | C12 | H28 | H29 | 120.0° | 120.0° |
| H30 | C14 | C15 | H38 | 178.7° | 171.7° |
| H31 | C14 | C15 | H38 | 58.7° | 69.5° |
| H32 | C46 | C44 | H33 | 177.4° | 113.9° |
| H33 | C44 | C45 | H34 | 62.4° | 179.3° |
| H33 | C44 | C45 | H35 | 57.5° | 60.7° |
| H33 | C44 | C45 | H36 | 177.6° | 59.3° |
| H33 | C44 | C43 | H37 | 178.1° | 140.7° |
| H34 | C45 | H35 | H36 | 120.0° | 120.0° |
| H39 | C17 | C18 | H40 | 64.2° | 180.0° |
| H39 | C17 | C18 | H41 | 55.8° | 60.0° |
| H39 | C17 | C18 | H42 | 175.8° | 60.0° |
| H40 | C18 | H41 | H42 | 120.0° | 120.0° |
| H43 | C19 | H44 | H45 | 120.0° | 120.0° |
| H46 | C21 | C22 | H48 | 179.8° | 60.0° |
| H46 | C21 | C22 | H49 | 60.7° | 179.9° |
| H47 | C21 | C22 | H48 | 60.8° | 180.0° |
| H47 | C21 | C22 | H49 | 179.7° | 60.1° |
| H50 | C23 | H51 | H52 | 120.0° | 120.1° |
