PRD_001138
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N40 | C41 | sing | 1.47Å | 1.48Å | |
| N40 | C37 | sing | 1.47Å | 1.47Å | |
| C39 | C37 | sing | 1.53Å | 1.53Å | |
| O36 | C35 | doub | 1.21Å | 1.21Å | |
| C37 | C35 | sing | 1.51Å | 1.50Å | |
| C35 | N34 | sing | 1.35Å | 1.34Å | |
| N34 | C32 | sing | 1.46Å | 1.46Å | |
| C49 | C48 | sing | 1.53Å | 1.53Å | |
| C49 | C42 | sing | 1.53Å | 1.53Å | |
| C32 | C42 | sing | 1.53Å | 1.53Å | |
| C32 | C30 | sing | 1.51Å | 1.51Å | |
| C48 | C45 | sing | 1.53Å | 1.53Å | |
| C9 | C7 | sing | 1.53Å | 1.54Å | |
| C9 | N10 | sing | 1.48Å | 1.49Å | |
| C7 | C6 | sing | 1.54Å | 1.54Å | |
| C7 | N14 | sing | 1.49Å | 1.49Å | |
| C42 | C43 | sing | 1.53Å | 1.53Å | |
| C30 | N10 | sing | 1.35Å | 1.36Å | |
| C30 | O31 | doub | 1.21Å | 1.21Å | |
| C6 | C4 | sing | 1.55Å | 1.56Å | |
| N10 | C11 | sing | 1.47Å | 1.48Å | |
| C4 | C15 | sing | 1.55Å | 1.55Å | |
| C4 | O3 | sing | 1.43Å | 1.44Å | |
| F47 | C45 | sing | 1.40Å | 1.39Å | |
| C13 | C11 | sing | 1.54Å | 1.54Å | |
| C13 | N14 | sing | 1.46Å | 1.44Å | |
| C45 | F46 | sing | 1.40Å | 1.39Å | |
| C45 | C44 | sing | 1.53Å | 1.55Å | |
| C11 | C16 | sing | 1.51Å | 1.50Å | |
| N14 | C15 | sing | 1.46Å | 1.46Å | |
| C43 | C44 | sing | 1.53Å | 1.54Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C2 | O3 | sing | 1.43Å | 1.44Å | |
| C16 | O17 | doub | 1.21Å | 1.21Å | |
| C16 | N18 | sing | 1.35Å | 1.35Å | |
| N18 | C19 | sing | 1.47Å | 1.46Å | |
| C28 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C28 | C29 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | C29 | sing | 1.51Å | 1.52Å | |
| C19 | C21 | sing | 1.53Å | 1.53Å | |
| C27 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C29 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C26 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
| C24 | O23 | sing | 1.36Å | 1.36Å | |
| C22 | O23 | sing | 1.43Å | 1.43Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| N18 | H18 | sing | 0.97Å | 1.00Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H23 | sing | 1.09Å | 1.10Å | |
| C25 | H24 | sing | 1.08Å | 1.08Å | |
| C26 | H25 | sing | 1.08Å | 1.08Å | |
| C27 | H26 | sing | 1.08Å | 1.08Å | |
| C28 | H27 | sing | 1.08Å | 1.08Å | |
| C32 | H28 | sing | 1.09Å | 1.10Å | |
| N34 | H29 | sing | 0.97Å | 1.00Å | |
| C37 | H30 | sing | 1.09Å | 1.10Å | |
| C39 | H31 | sing | 1.09Å | 1.10Å | |
| C39 | H32 | sing | 1.09Å | 1.10Å | |
| C39 | H33 | sing | 1.09Å | 1.10Å | |
| N40 | H34 | sing | 1.01Å | 1.00Å | |
| C41 | H36 | sing | 1.09Å | 1.10Å | |
| C41 | H37 | sing | 1.09Å | 1.10Å | |
| C41 | H38 | sing | 1.09Å | 1.10Å | |
| C42 | H39 | sing | 1.09Å | 1.10Å | |
| C43 | H40 | sing | 1.09Å | 1.10Å | |
| C43 | H41 | sing | 1.09Å | 1.10Å | |
| C44 | H42 | sing | 1.09Å | 1.10Å | |
| C44 | H43 | sing | 1.09Å | 1.10Å | |
| C48 | H44 | sing | 1.09Å | 1.10Å | |
| C48 | H45 | sing | 1.09Å | 1.10Å | |
| C49 | H46 | sing | 1.09Å | 1.10Å | |
| C49 | H47 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C41 | N40 | C37 | 112.7° | 111.0° |
| C41 | N40 | H34 | 108.6° | 110.9° |
| N40 | C41 | H36 | 109.5° | 109.4° |
| N40 | C41 | H37 | 109.5° | 109.5° |
| N40 | C41 | H38 | 109.5° | 109.5° |
| N40 | C37 | C39 | 111.2° | 109.5° |
| N40 | C37 | C35 | 109.2° | 109.5° |
| N40 | C37 | H30 | 109.6° | 109.4° |
| C37 | N40 | H34 | 108.6° | 111.0° |
| C39 | C37 | C35 | 108.9° | 109.5° |
| C39 | C37 | H30 | 108.8° | 109.4° |
| C37 | C39 | H31 | 109.5° | 109.5° |
| C37 | C39 | H32 | 109.4° | 109.5° |
| C37 | C39 | H33 | 109.5° | 109.5° |
| O36 | C35 | C37 | 121.2° | 119.9° |
| O36 | C35 | N34 | 121.4° | 120.0° |
| C37 | C35 | N34 | 117.3° | 120.0° |
| C35 | C37 | H30 | 109.1° | 109.5° |
| C35 | N34 | C32 | 125.0° | 120.0° |
| C35 | N34 | H29 | 117.5° | 120.0° |
| N34 | C32 | C42 | 101.0° | 109.5° |
| N34 | C32 | C30 | 106.0° | 109.5° |
| N34 | C32 | H28 | 111.8° | 109.5° |
| C32 | N34 | H29 | 117.5° | 120.0° |
| C48 | C49 | C42 | 106.1° | 109.5° |
| C49 | C48 | C45 | 108.5° | 109.5° |
| C49 | C48 | H44 | 109.7° | 109.5° |
| C49 | C48 | H45 | 109.7° | 109.5° |
| C48 | C49 | H46 | 110.3° | 109.5° |
| C48 | C49 | H47 | 110.3° | 109.5° |
| C49 | C42 | C32 | 109.6° | 109.4° |
| C49 | C42 | C43 | 109.0° | 109.4° |
| C49 | C42 | H39 | 107.0° | 109.5° |
| C42 | C49 | H46 | 110.3° | 109.5° |
| C42 | C49 | H47 | 110.3° | 109.5° |
| C42 | C32 | C30 | 116.0° | 109.5° |
| C32 | C42 | C43 | 116.9° | 109.5° |
| C42 | C32 | H28 | 110.7° | 109.5° |
| C32 | C42 | H39 | 107.0° | 109.5° |
| C32 | C30 | N10 | 124.7° | 120.0° |
| C32 | C30 | O31 | 116.5° | 120.0° |
| C30 | C32 | H28 | 110.9° | 109.4° |
| C48 | C45 | F47 | 108.1° | 109.5° |
| C48 | C45 | F46 | 107.0° | 109.5° |
| C48 | C45 | C44 | 114.1° | 109.4° |
| C45 | C48 | H44 | 109.8° | 109.5° |
| C45 | C48 | H45 | 109.7° | 109.4° |
| C7 | C9 | N10 | 112.7° | 106.7° |
| C9 | C7 | C6 | 112.5° | 112.8° |
| C9 | C7 | N14 | 109.1° | 107.1° |
| C9 | C7 | H9 | 110.7° | 111.7° |
| C7 | C9 | H10 | 108.7° | 110.0° |
| C7 | C9 | H11 | 108.7° | 110.0° |
| C9 | N10 | C30 | 121.3° | 120.2° |
| C9 | N10 | C11 | 121.7° | 119.6° |
| N10 | C9 | H10 | 108.7° | 109.9° |
| N10 | C9 | H11 | 108.6° | 110.0° |
| C6 | C7 | N14 | 102.4° | 102.3° |
| C7 | C6 | C4 | 103.7° | 102.1° |
| C7 | C6 | H7 | 110.9° | 111.0° |
| C7 | C6 | H8 | 110.9° | 111.0° |
| C6 | C7 | H9 | 110.5° | 111.2° |
| C7 | N14 | C13 | 107.4° | 109.8° |
| C7 | N14 | C15 | 106.3° | 105.5° |
| N14 | C7 | H9 | 111.4° | 111.3° |
| C42 | C43 | C44 | 105.3° | 109.5° |
| C43 | C42 | H39 | 107.0° | 109.5° |
| C42 | C43 | H40 | 110.5° | 109.4° |
| C42 | C43 | H41 | 110.5° | 109.5° |
| N10 | C30 | O31 | 118.8° | 120.0° |
| C30 | N10 | C11 | 116.9° | 120.2° |
| C6 | C4 | C15 | 105.2° | 105.0° |
| C6 | C4 | O3 | 111.4° | 110.4° |
| C6 | C4 | H6 | 109.5° | 110.5° |
| C4 | C6 | H7 | 110.9° | 110.8° |
| C4 | C6 | H8 | 110.9° | 110.8° |
| N10 | C11 | C13 | 113.8° | 109.8° |
| N10 | C11 | C16 | 109.5° | 109.4° |
| N10 | C11 | H12 | 108.9° | 109.4° |
| C15 | C4 | O3 | 109.7° | 110.3° |
| C4 | C15 | N14 | 105.4° | 106.1° |
| C15 | C4 | H6 | 109.7° | 110.3° |
| C4 | C15 | H16 | 110.5° | 110.1° |
| C4 | C15 | H17 | 110.5° | 110.2° |
| C4 | O3 | C2 | 116.8° | 114.0° |
| O3 | C4 | H6 | 111.2° | 110.3° |
| F47 | C45 | F46 | 108.9° | 109.5° |
| F47 | C45 | C44 | 108.8° | 109.4° |
| C11 | C13 | N14 | 107.2° | 107.8° |
| C13 | C11 | C16 | 107.8° | 109.5° |
| C13 | C11 | H12 | 108.1° | 109.4° |
| C11 | C13 | H13 | 110.0° | 109.8° |
| C11 | C13 | H14 | 110.0° | 109.8° |
| C13 | N14 | C15 | 117.7° | 116.9° |
| N14 | C13 | H13 | 110.0° | 109.7° |
| N14 | C13 | H14 | 110.0° | 109.8° |
| F46 | C45 | C44 | 109.8° | 109.5° |
| C45 | C44 | C43 | 112.2° | 109.5° |
| C45 | C44 | H42 | 108.8° | 109.5° |
| C45 | C44 | H43 | 108.8° | 109.5° |
| C11 | C16 | O17 | 119.8° | 120.0° |
| C11 | C16 | N18 | 117.8° | 120.0° |
| C16 | C11 | H12 | 108.6° | 109.4° |
| N14 | C15 | H16 | 110.5° | 110.1° |
| N14 | C15 | H17 | 110.5° | 110.2° |
| C44 | C43 | H40 | 110.5° | 109.5° |
| C44 | C43 | H41 | 110.5° | 109.5° |
| C43 | C44 | H42 | 108.8° | 109.5° |
| C43 | C44 | H43 | 108.8° | 109.5° |
| C1 | C2 | O3 | 109.9° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.4° | 109.4° |
| C1 | C2 | H4 | 109.3° | 109.5° |
| C1 | C2 | H5 | 109.4° | 109.5° |
| O3 | C2 | H4 | 109.3° | 109.5° |
| O3 | C2 | H5 | 109.4° | 109.5° |
| O17 | C16 | N18 | 122.3° | 120.0° |
| C16 | N18 | C19 | 122.1° | 120.0° |
| C16 | N18 | H18 | 119.0° | 120.0° |
| N18 | C19 | C29 | 109.7° | 109.4° |
| N18 | C19 | C21 | 106.4° | 109.4° |
| C19 | N18 | H18 | 118.9° | 120.0° |
| N18 | C19 | H19 | 109.7° | 109.4° |
| C27 | C28 | C29 | 119.9° | 120.3° |
| C28 | C27 | C26 | 120.7° | 119.9° |
| C28 | C27 | H26 | 119.7° | 120.0° |
| C27 | C28 | H27 | 120.1° | 119.8° |
| C28 | C29 | C19 | 119.0° | 118.8° |
| C28 | C29 | C24 | 119.4° | 119.8° |
| C29 | C28 | H27 | 120.1° | 119.9° |
| C29 | C19 | C21 | 113.2° | 109.7° |
| C19 | C29 | C24 | 121.6° | 121.4° |
| C29 | C19 | H19 | 109.0° | 109.4° |
| C19 | C21 | C22 | 110.9° | 108.3° |
| C21 | C19 | H19 | 108.8° | 109.5° |
| C19 | C21 | H20 | 109.1° | 109.8° |
| C19 | C21 | H21 | 109.1° | 109.7° |
| C27 | C26 | C25 | 119.8° | 120.0° |
| C27 | C26 | H25 | 120.1° | 120.0° |
| C26 | C27 | H26 | 119.7° | 120.0° |
| C29 | C24 | C25 | 120.7° | 119.7° |
| C29 | C24 | O23 | 120.5° | 121.8° |
| C21 | C22 | O23 | 109.4° | 108.4° |
| C22 | C21 | H20 | 109.1° | 109.7° |
| C22 | C21 | H21 | 109.1° | 109.7° |
| C21 | C22 | H22 | 109.5° | 109.7° |
| C21 | C22 | H23 | 109.5° | 109.7° |
| C26 | C25 | C24 | 119.6° | 120.2° |
| C26 | C25 | H24 | 120.2° | 119.9° |
| C25 | C26 | H25 | 120.1° | 120.1° |
| C25 | C24 | O23 | 118.9° | 118.5° |
| C24 | C25 | H24 | 120.2° | 119.9° |
| C24 | O23 | C22 | 117.0° | 117.8° |
| O23 | C22 | H22 | 109.5° | 109.7° |
| O23 | C22 | H23 | 109.5° | 109.7° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.4° |
| H7 | C6 | H8 | 109.4° | 110.8° |
| H10 | C9 | H11 | 109.5° | 110.1° |
| H13 | C13 | H14 | 109.5° | 109.8° |
| H16 | C15 | H17 | 109.4° | 110.1° |
| H20 | C21 | H21 | 109.5° | 109.7° |
| H22 | C22 | H23 | 109.5° | 109.7° |
| H31 | C39 | H32 | 109.5° | 109.5° |
| H31 | C39 | H33 | 109.5° | 109.4° |
| H32 | C39 | H33 | 109.5° | 109.5° |
| H36 | C41 | H37 | 109.5° | 109.5° |
| H36 | C41 | H38 | 109.4° | 109.5° |
| H37 | C41 | H38 | 109.5° | 109.5° |
| H40 | C43 | H41 | 109.5° | 109.4° |
| H42 | C44 | H43 | 109.5° | 109.5° |
| H44 | C48 | H45 | 109.5° | 109.4° |
| H46 | C49 | H47 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C41 | N40 | C37 | H34 | 120.5° | 123.9° |
| C41 | N40 | C37 | C39 | 169.4° | 84.9° |
| C41 | N40 | C37 | C35 | 70.3° | 155.0° |
| C41 | N40 | C37 | H30 | 49.1° | 35.0° |
| N40 | C41 | H36 | H37 | 120.0° | 119.9° |
| N40 | C41 | H36 | H38 | 120.0° | 120.0° |
| N40 | C41 | H37 | H38 | 120.0° | 120.0° |
| N40 | C37 | C39 | C35 | 120.4° | 120.1° |
| N40 | C37 | C39 | H30 | 120.8° | 119.9° |
| N40 | C37 | C35 | O36 | 47.9° | 0.1° |
| N40 | C37 | C35 | H30 | 119.7° | 120.0° |
| N40 | C37 | C35 | N34 | 131.8° | 180.0° |
| N40 | C37 | C39 | H31 | 180.0° | 180.0° |
| N40 | C37 | C39 | H32 | 60.0° | 60.0° |
| N40 | C37 | C39 | H33 | 60.0° | 60.1° |
| C37 | N40 | C41 | H36 | 180.0° | 60.0° |
| C37 | N40 | C41 | H37 | 60.0° | 180.0° |
| C37 | N40 | C41 | H38 | 60.0° | 60.0° |
| C39 | C37 | C35 | O36 | 73.8° | 120.0° |
| C39 | C37 | C35 | H30 | 118.6° | 120.0° |
| C39 | C37 | C35 | N34 | 106.5° | 60.0° |
| C37 | C39 | H31 | H32 | 120.0° | 120.1° |
| C37 | C39 | H31 | H33 | 120.0° | 120.0° |
| C37 | C39 | H32 | H33 | 120.0° | 120.0° |
| C39 | C37 | N40 | H34 | 48.9° | 39.0° |
| O36 | C35 | C37 | N34 | 179.7° | 180.0° |
| O36 | C35 | N34 | C32 | 0.3° | 0.0° |
| O36 | C35 | N34 | H29 | 179.8° | 180.0° |
| O36 | C35 | C37 | H30 | 167.6° | 120.1° |
| C37 | C35 | N34 | C32 | 179.5° | 180.0° |
| C37 | C35 | N34 | H29 | 0.5° | 0.0° |
| C35 | C37 | C39 | H31 | 59.6° | 59.9° |
| C35 | C37 | C39 | H32 | 179.6° | 180.0° |
| C35 | C37 | C39 | H33 | 60.4° | 60.0° |
| C35 | C37 | N40 | H34 | 169.2° | 81.1° |
| C35 | N34 | C32 | H29 | 180.0° | 180.0° |
| C35 | N34 | C32 | C42 | 135.7° | 85.0° |
| C35 | N34 | C32 | C30 | 102.9° | 155.0° |
| C35 | N34 | C32 | H28 | 18.0° | 35.0° |
| N34 | C35 | C37 | H30 | 12.1° | 60.0° |
| N34 | C32 | C42 | C49 | 82.9° | 54.2° |
| N34 | C32 | C42 | C30 | 114.0° | 120.0° |
| N34 | C32 | C42 | H28 | 118.5° | 120.0° |
| N34 | C32 | C30 | H28 | 121.5° | 120.0° |
| N34 | C32 | C42 | C43 | 152.5° | 65.7° |
| N34 | C32 | C30 | N10 | 145.1° | 163.8° |
| N34 | C32 | C30 | O31 | 33.2° | 16.3° |
| N34 | C32 | C42 | H39 | 32.7° | 174.2° |
| C48 | C49 | C42 | H46 | 119.5° | 120.0° |
| C48 | C49 | C42 | H47 | 119.5° | 120.0° |
| C48 | C49 | C42 | C32 | 158.4° | 180.0° |
| C49 | C48 | C45 | H44 | 119.8° | 120.0° |
| C49 | C48 | C45 | H45 | 119.8° | 120.0° |
| C48 | C49 | C42 | C43 | 72.6° | 60.0° |
| C49 | C48 | C45 | F47 | 69.2° | 60.0° |
| C49 | C48 | C45 | F46 | 173.7° | 180.0° |
| C49 | C48 | C45 | C44 | 52.0° | 60.0° |
| C48 | C49 | C42 | H39 | 42.8° | 60.0° |
| C49 | C48 | H44 | H45 | 120.4° | 120.0° |
| C48 | C49 | H46 | H47 | 121.6° | 120.0° |
| C49 | C42 | C32 | C43 | 124.5° | 119.9° |
| C49 | C42 | C32 | H39 | 115.6° | 120.0° |
| C49 | C42 | C32 | C30 | 163.1° | 65.8° |
| C42 | C49 | C48 | C45 | 61.4° | 60.0° |
| C49 | C42 | C43 | H39 | 115.3° | 120.0° |
| C49 | C42 | C43 | C44 | 67.5° | 60.0° |
| C49 | C42 | C32 | H28 | 35.6° | 174.2° |
| C49 | C42 | C43 | H40 | 173.2° | 180.0° |
| C49 | C42 | C43 | H41 | 51.9° | 60.0° |
| C42 | C49 | C48 | H44 | 178.7° | 60.0° |
| C42 | C49 | C48 | H45 | 58.4° | 180.0° |
| C42 | C49 | H46 | H47 | 121.5° | 120.0° |
| C42 | C32 | C30 | H28 | 127.4° | 120.0° |
| C32 | C42 | C43 | H39 | 119.8° | 120.0° |
| C42 | C32 | C30 | N10 | 103.8° | 76.2° |
| C42 | C32 | C30 | O31 | 77.9° | 103.7° |
| C32 | C42 | C43 | C44 | 167.7° | 180.0° |
| C42 | C32 | N34 | H29 | 44.3° | 95.0° |
| C32 | C42 | C43 | H40 | 48.3° | 60.0° |
| C32 | C42 | C43 | H41 | 73.0° | 59.9° |
| C32 | C42 | C49 | H46 | 39.0° | 60.0° |
| C32 | C42 | C49 | H47 | 82.1° | 60.0° |
| C32 | C30 | N10 | C9 | 2.1° | 5.2° |
| C30 | C32 | C42 | C43 | 38.6° | 174.2° |
| C32 | C30 | N10 | O31 | 178.2° | 179.9° |
| C32 | C30 | N10 | C11 | 179.1° | 174.9° |
| C30 | C32 | N34 | H29 | 77.1° | 25.0° |
| C30 | C32 | C42 | H39 | 81.3° | 54.2° |
| C48 | C45 | F47 | F46 | 116.0° | 120.1° |
| C48 | C45 | F47 | C44 | 124.4° | 119.9° |
| C48 | C45 | F46 | C44 | 124.3° | 120.0° |
| C48 | C45 | C44 | C43 | 49.7° | 60.0° |
| C48 | C45 | C44 | H42 | 170.1° | 60.0° |
| C48 | C45 | C44 | H43 | 70.7° | 180.0° |
| C45 | C48 | H44 | H45 | 120.5° | 119.9° |
| C45 | C48 | C49 | H46 | 179.1° | 60.0° |
| C45 | C48 | C49 | H47 | 58.0° | 180.0° |
| C7 | C9 | N10 | H10 | 120.5° | 119.3° |
| C7 | C9 | N10 | H11 | 120.5° | 119.3° |
| C9 | C7 | C6 | N14 | 117.0° | 114.7° |
| C9 | C7 | C6 | H9 | 124.3° | 126.4° |
| C9 | C7 | N14 | H9 | 122.5° | 122.3° |
| C7 | C9 | N10 | C30 | 162.5° | 129.7° |
| C9 | C7 | C6 | C4 | 151.1° | 154.6° |
| C7 | C9 | N10 | C11 | 18.8° | 50.2° |
| C9 | C7 | N14 | C13 | 71.1° | 70.7° |
| C9 | C7 | N14 | C15 | 162.1° | 162.5° |
| C9 | C7 | C6 | H7 | 89.8° | 36.4° |
| C9 | C7 | C6 | H8 | 32.0° | 87.2° |
| C7 | C9 | H10 | H11 | 118.5° | 121.4° |
| N10 | C9 | C7 | C6 | 154.3° | 169.6° |
| N10 | C9 | C7 | N14 | 41.4° | 57.8° |
| C9 | N10 | C30 | C11 | 178.8° | 179.9° |
| C9 | N10 | C30 | O31 | 179.7° | 174.9° |
| C9 | N10 | C11 | C13 | 21.0° | 47.0° |
| C9 | N10 | C11 | C16 | 99.7° | 73.2° |
| N10 | C9 | C7 | H9 | 81.5° | 64.3° |
| N10 | C9 | H10 | H11 | 118.5° | 121.4° |
| C9 | N10 | C11 | H12 | 141.7° | 167.0° |
| C6 | C7 | N14 | H9 | 118.1° | 118.8° |
| C7 | C6 | C4 | H7 | 119.1° | 118.2° |
| C7 | C6 | C4 | H8 | 119.1° | 118.3° |
| C7 | C6 | C4 | C15 | 14.6° | 22.2° |
| C7 | C6 | C4 | O3 | 133.3° | 141.1° |
| C6 | C7 | N14 | C13 | 169.5° | 170.5° |
| C6 | C7 | N14 | C15 | 42.6° | 43.7° |
| C7 | C6 | C4 | H6 | 103.2° | 96.7° |
| C7 | C6 | H7 | H8 | 122.7° | 123.8° |
| C6 | C7 | C9 | H10 | 33.8° | 50.3° |
| C6 | C7 | C9 | H11 | 85.3° | 71.1° |
| N14 | C7 | C6 | C4 | 34.1° | 39.8° |
| C7 | N14 | C15 | C4 | 33.4° | 29.3° |
| C7 | N14 | C13 | C11 | 72.5° | 66.0° |
| C7 | N14 | C13 | C15 | 119.8° | 120.1° |
| N14 | C7 | C6 | H7 | 153.2° | 78.3° |
| N14 | C7 | C6 | H8 | 85.0° | 158.0° |
| N14 | C7 | C9 | H10 | 79.1° | 61.4° |
| N14 | C7 | C9 | H11 | 161.8° | 177.1° |
| C7 | N14 | C13 | H13 | 167.9° | 174.4° |
| C7 | N14 | C13 | H14 | 47.2° | 53.6° |
| C7 | N14 | C15 | H16 | 85.9° | 89.8° |
| C7 | N14 | C15 | H17 | 152.8° | 148.5° |
| C42 | C43 | C44 | C45 | 54.7° | 60.0° |
| C42 | C43 | C44 | H40 | 119.3° | 120.0° |
| C42 | C43 | C44 | H41 | 119.3° | 120.0° |
| C43 | C42 | C32 | H28 | 89.0° | 54.3° |
| C42 | C43 | H40 | H41 | 121.9° | 120.0° |
| C42 | C43 | C44 | H42 | 175.1° | 60.0° |
| C42 | C43 | C44 | H43 | 65.7° | 180.0° |
| C43 | C42 | C49 | H46 | 168.0° | 60.0° |
| C43 | C42 | C49 | H47 | 46.9° | 180.0° |
| C30 | N10 | C11 | C13 | 160.2° | 132.9° |
| C30 | N10 | C11 | C16 | 79.1° | 106.9° |
| C30 | N10 | C9 | H10 | 77.0° | 111.0° |
| C30 | N10 | C9 | H11 | 42.0° | 10.4° |
| C30 | N10 | C11 | H12 | 39.5° | 12.9° |
| N10 | C30 | C32 | H28 | 23.6° | 43.8° |
| O31 | C30 | N10 | C11 | 0.9° | 5.0° |
| O31 | C30 | C32 | H28 | 154.6° | 136.3° |
| C6 | C4 | C15 | O3 | 119.9° | 118.9° |
| C6 | C4 | C15 | H6 | 117.7° | 119.0° |
| C6 | C4 | O3 | H6 | 122.5° | 122.4° |
| C6 | C4 | C15 | N14 | 10.7° | 3.5° |
| C6 | C4 | O3 | C2 | 90.5° | 153.0° |
| C4 | C6 | H7 | H8 | 122.7° | 123.5° |
| C4 | C6 | C7 | H9 | 84.6° | 79.1° |
| C6 | C4 | C15 | H16 | 108.7° | 115.6° |
| C6 | C4 | C15 | H17 | 130.1° | 122.7° |
| N10 | C11 | C13 | C16 | 121.7° | 120.1° |
| N10 | C11 | C13 | H12 | 121.1° | 120.0° |
| N10 | C11 | C13 | N14 | 46.4° | 51.2° |
| N10 | C11 | C16 | H12 | 118.8° | 119.8° |
| N10 | C11 | C16 | O17 | 18.1° | 0.1° |
| N10 | C11 | C16 | N18 | 162.1° | 180.0° |
| C11 | N10 | C9 | H10 | 101.7° | 69.1° |
| C11 | N10 | C9 | H11 | 139.2° | 169.5° |
| N10 | C11 | C13 | H13 | 166.0° | 170.7° |
| N10 | C11 | C13 | H14 | 73.3° | 68.4° |
| C15 | C4 | O3 | H6 | 121.5° | 122.1° |
| C4 | C15 | N14 | C13 | 153.8° | 151.6° |
| C4 | C15 | N14 | H16 | 119.4° | 119.1° |
| C4 | C15 | N14 | H17 | 119.4° | 119.2° |
| C15 | C4 | O3 | C2 | 153.5° | 91.5° |
| C15 | C4 | C6 | H7 | 133.7° | 96.0° |
| C15 | C4 | C6 | H8 | 104.5° | 140.6° |
| C4 | C15 | H16 | H17 | 121.9° | 121.7° |
| O3 | C4 | C15 | N14 | 109.2° | 115.4° |
| C4 | O3 | C2 | C1 | 120.2° | 180.0° |
| C4 | O3 | C2 | H4 | 0.1° | 59.9° |
| C4 | O3 | C2 | H5 | 119.7° | 60.0° |
| O3 | C4 | C6 | H7 | 107.6° | 22.8° |
| O3 | C4 | C6 | H8 | 14.2° | 100.6° |
| O3 | C4 | C15 | H16 | 131.5° | 125.5° |
| O3 | C4 | C15 | H17 | 10.2° | 3.8° |
| F47 | C45 | F46 | C44 | 119.0° | 120.0° |
| F47 | C45 | C44 | C43 | 71.1° | 60.0° |
| F47 | C45 | C44 | H42 | 49.3° | 180.0° |
| F47 | C45 | C44 | H43 | 168.5° | 60.0° |
| F47 | C45 | C48 | H44 | 50.7° | 180.0° |
| F47 | C45 | C48 | H45 | 171.0° | 60.1° |
| C11 | C13 | N14 | H13 | 119.6° | 119.6° |
| C11 | C13 | N14 | H14 | 119.7° | 119.6° |
| C13 | C11 | C16 | H12 | 116.9° | 119.8° |
| C11 | C13 | N14 | C15 | 167.8° | 173.9° |
| C13 | C11 | C16 | O17 | 106.2° | 120.3° |
| C13 | C11 | C16 | N18 | 73.6° | 59.6° |
| C11 | C13 | H13 | H14 | 121.1° | 120.8° |
| N14 | C13 | C11 | C16 | 75.3° | 68.9° |
| C13 | N14 | C7 | H9 | 51.4° | 51.6° |
| N14 | C13 | C11 | H12 | 167.4° | 171.2° |
| N14 | C13 | H13 | H14 | 121.0° | 120.8° |
| C13 | N14 | C15 | H16 | 34.5° | 32.5° |
| C13 | N14 | C15 | H17 | 86.8° | 89.2° |
| F46 | C45 | C44 | C43 | 169.8° | 180.0° |
| F46 | C45 | C44 | H42 | 69.8° | 60.0° |
| F46 | C45 | C44 | H43 | 49.4° | 60.0° |
| F46 | C45 | C48 | H44 | 66.5° | 60.0° |
| F46 | C45 | C48 | H45 | 53.8° | 60.0° |
| C45 | C44 | C43 | H42 | 120.4° | 120.0° |
| C45 | C44 | C43 | H43 | 120.4° | 120.0° |
| C45 | C44 | C43 | H40 | 174.1° | 180.0° |
| C45 | C44 | C43 | H41 | 64.6° | 60.0° |
| C45 | C44 | H42 | H43 | 118.7° | 120.0° |
| C44 | C45 | C48 | H44 | 171.9° | 60.1° |
| C44 | C45 | C48 | H45 | 67.8° | 180.0° |
| C11 | C16 | O17 | N18 | 179.8° | 179.9° |
| C11 | C16 | N18 | C19 | 179.5° | 179.9° |
| C16 | C11 | C13 | H13 | 44.3° | 50.6° |
| C16 | C11 | C13 | H14 | 165.0° | 171.5° |
| C11 | C16 | N18 | H18 | 0.5° | 0.0° |
| N14 | C15 | C4 | H6 | 128.4° | 122.5° |
| C15 | N14 | C7 | H9 | 75.5° | 75.2° |
| C15 | N14 | C13 | H13 | 48.1° | 54.4° |
| C15 | N14 | C13 | H14 | 72.6° | 66.4° |
| N14 | C15 | H16 | H17 | 121.9° | 121.7° |
| C44 | C43 | C42 | H39 | 47.8° | 60.0° |
| C44 | C43 | H40 | H41 | 122.0° | 120.0° |
| C43 | C44 | H42 | H43 | 118.7° | 120.0° |
| C1 | C2 | O3 | H4 | 120.0° | 120.0° |
| C1 | C2 | O3 | H5 | 120.1° | 120.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 119.9° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | H4 | H5 | 119.8° | 120.0° |
| O3 | C2 | C1 | H1 | 180.0° | 60.0° |
| O3 | C2 | C1 | H2 | 60.0° | 180.0° |
| O3 | C2 | C1 | H3 | 60.0° | 60.0° |
| O3 | C2 | H4 | H5 | 119.8° | 120.0° |
| C2 | O3 | C4 | H6 | 32.0° | 30.6° |
| O17 | C16 | N18 | C19 | 0.3° | 0.0° |
| O17 | C16 | C11 | H12 | 136.9° | 119.9° |
| O17 | C16 | N18 | H18 | 179.7° | 180.0° |
| C16 | N18 | C19 | H18 | 180.0° | 180.0° |
| C16 | N18 | C19 | C29 | 152.0° | 85.0° |
| C16 | N18 | C19 | C21 | 85.3° | 154.8° |
| N18 | C16 | C11 | H12 | 43.3° | 60.2° |
| C16 | N18 | C19 | H19 | 32.2° | 34.9° |
| N18 | C19 | C29 | C28 | 58.5° | 42.2° |
| N18 | C19 | C29 | C21 | 118.6° | 120.0° |
| N18 | C19 | C29 | H19 | 120.2° | 119.9° |
| N18 | C19 | C21 | H19 | 118.2° | 119.9° |
| N18 | C19 | C29 | C24 | 122.2° | 137.8° |
| N18 | C19 | C21 | C22 | 151.3° | 168.2° |
| N18 | C19 | C21 | H20 | 31.0° | 48.5° |
| N18 | C19 | C21 | H21 | 88.5° | 72.1° |
| C27 | C28 | C29 | H27 | 180.0° | 180.0° |
| C27 | C28 | C29 | C19 | 179.8° | 179.8° |
| C28 | C27 | C26 | H26 | 180.0° | 180.0° |
| C27 | C28 | C29 | C24 | 0.5° | 0.2° |
| C28 | C27 | C26 | C25 | 0.1° | 0.1° |
| C28 | C27 | C26 | H25 | 179.9° | 179.9° |
| C28 | C29 | C19 | C24 | 179.3° | 180.0° |
| C28 | C29 | C19 | C21 | 177.1° | 162.3° |
| C29 | C28 | C27 | C26 | 0.3° | 0.0° |
| C28 | C29 | C24 | C25 | 0.3° | 0.2° |
| C28 | C29 | C24 | O23 | 179.9° | 179.6° |
| C28 | C29 | C19 | H19 | 61.7° | 77.6° |
| C29 | C28 | C27 | H26 | 179.7° | 180.0° |
| C29 | C19 | C21 | H19 | 121.4° | 120.0° |
| C29 | C19 | C21 | C22 | 30.8° | 48.2° |
| C19 | C29 | C24 | C25 | 179.6° | 179.8° |
| C19 | C29 | C24 | O23 | 0.8° | 0.5° |
| C29 | C19 | N18 | H18 | 28.0° | 95.0° |
| C29 | C19 | C21 | H20 | 89.4° | 71.5° |
| C29 | C19 | C21 | H21 | 151.0° | 167.8° |
| C19 | C29 | C28 | H27 | 0.3° | 0.2° |
| C21 | C19 | C29 | C24 | 3.6° | 17.8° |
| C19 | C21 | C22 | H20 | 120.2° | 119.8° |
| C19 | C21 | C22 | H21 | 120.2° | 119.7° |
| C19 | C21 | C22 | O23 | 56.4° | 64.8° |
| C21 | C19 | N18 | H18 | 94.7° | 25.2° |
| C19 | C21 | H20 | H21 | 119.4° | 120.6° |
| C19 | C21 | C22 | H22 | 176.4° | 175.5° |
| C19 | C21 | C22 | H23 | 63.6° | 55.0° |
| C27 | C26 | C25 | H25 | 180.0° | 180.0° |
| C27 | C26 | C25 | C24 | 0.3° | 0.1° |
| C27 | C26 | C25 | H24 | 179.7° | 179.9° |
| C26 | C27 | C28 | H27 | 179.8° | 180.0° |
| C29 | C24 | C25 | C26 | 0.1° | 0.1° |
| C29 | C24 | C25 | O23 | 179.6° | 179.8° |
| C29 | C24 | O23 | C22 | 28.8° | 17.3° |
| C24 | C29 | C19 | H19 | 117.6° | 102.3° |
| C29 | C24 | C25 | H24 | 179.9° | 180.0° |
| C24 | C29 | C28 | H27 | 179.6° | 179.9° |
| C21 | C22 | O23 | C24 | 56.8° | 49.3° |
| C21 | C22 | O23 | H22 | 120.0° | 119.7° |
| C21 | C22 | O23 | H23 | 120.0° | 119.7° |
| C22 | C21 | C19 | H19 | 90.5° | 71.9° |
| C22 | C21 | H20 | H21 | 119.3° | 120.6° |
| C21 | C22 | H22 | H23 | 120.0° | 120.5° |
| C26 | C25 | C24 | H24 | 180.0° | 179.9° |
| C26 | C25 | C24 | O23 | 179.5° | 179.7° |
| C25 | C26 | C27 | H26 | 179.9° | 179.9° |
| C25 | C24 | O23 | C22 | 151.5° | 163.0° |
| C24 | C25 | C26 | H25 | 179.8° | 179.9° |
| C24 | O23 | C22 | H22 | 176.7° | 169.0° |
| C24 | O23 | C22 | H23 | 63.2° | 70.5° |
| O23 | C24 | C25 | H24 | 0.4° | 0.3° |
| O23 | C22 | C21 | H20 | 63.8° | 55.0° |
| O23 | C22 | C21 | H21 | 176.6° | 175.6° |
| O23 | C22 | H22 | H23 | 120.0° | 120.6° |
| H1 | C1 | H2 | H3 | 120.0° | 120.1° |
| H1 | C1 | C2 | H4 | 60.0° | 180.0° |
| H1 | C1 | C2 | H5 | 59.9° | 60.0° |
| H2 | C1 | C2 | H4 | 60.0° | 60.0° |
| H2 | C1 | C2 | H5 | 179.9° | 60.0° |
| H3 | C1 | C2 | H4 | 180.0° | 60.0° |
| H3 | C1 | C2 | H5 | 60.1° | 180.0° |
| H6 | C4 | C6 | H7 | 15.9° | 145.1° |
| H6 | C4 | C6 | H8 | 137.7° | 21.7° |
| H6 | C4 | C15 | H16 | 9.0° | 3.4° |
| H6 | C4 | C15 | H17 | 112.2° | 118.3° |
| H7 | C6 | C7 | H9 | 34.5° | 162.8° |
| H8 | C6 | C7 | H9 | 156.3° | 39.1° |
| H9 | C7 | C9 | H10 | 158.0° | 176.5° |
| H9 | C7 | C9 | H11 | 38.9° | 55.1° |
| H12 | C11 | C13 | H13 | 72.9° | 69.2° |
| H12 | C11 | C13 | H14 | 47.8° | 51.6° |
| H18 | N18 | C19 | H19 | 147.8° | 145.1° |
| H19 | C19 | C21 | H20 | 149.2° | 168.4° |
| H19 | C19 | C21 | H21 | 29.7° | 47.8° |
| H20 | C21 | C22 | H22 | 56.2° | 64.8° |
| H20 | C21 | C22 | H23 | 176.2° | 174.7° |
| H21 | C21 | C22 | H22 | 63.4° | 55.8° |
| H21 | C21 | C22 | H23 | 56.6° | 64.7° |
| H24 | C25 | C26 | H25 | 0.2° | 0.1° |
| H25 | C26 | C27 | H26 | 0.1° | 0.1° |
| H26 | C27 | C28 | H27 | 0.3° | 0.0° |
| H28 | C32 | N34 | H29 | 162.0° | 145.0° |
| H28 | C32 | C42 | H39 | 151.2° | 65.8° |
| H30 | C37 | C39 | H31 | 59.2° | 60.1° |
| H30 | C37 | C39 | H32 | 60.8° | 60.0° |
| H30 | C37 | C39 | H33 | 179.2° | 180.0° |
| H30 | C37 | N40 | H34 | 71.4° | 158.9° |
| H31 | C39 | H32 | H33 | 120.0° | 119.9° |
| H34 | N40 | C41 | H36 | 59.5° | 176.0° |
| H34 | N40 | C41 | H37 | 60.5° | 56.1° |
| H34 | N40 | C41 | H38 | 179.5° | 64.0° |
| H36 | C41 | H37 | H38 | 120.0° | 120.0° |
| H39 | C42 | C43 | H40 | 71.5° | 60.0° |
| H39 | C42 | C43 | H41 | 167.2° | 180.0° |
| H39 | C42 | C49 | H46 | 76.7° | 180.0° |
| H39 | C42 | C49 | H47 | 162.3° | 60.0° |
| H40 | C43 | C44 | H42 | 65.5° | 60.0° |
| H40 | C43 | C44 | H43 | 53.6° | 60.0° |
| H41 | C43 | C44 | H42 | 55.8° | 180.0° |
| H41 | C43 | C44 | H43 | 175.0° | 60.0° |
| H44 | C48 | C49 | H46 | 59.3° | 180.0° |
| H44 | C48 | C49 | H47 | 61.8° | 60.0° |
| H45 | C48 | C49 | H46 | 61.0° | 60.0° |
| H45 | C48 | C49 | H47 | 177.9° | 60.0° |
