A1B7X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C22 | sing | 1.51Å | 1.54Å | |
| C21 | N20 | sing | 1.47Å | 1.48Å | |
| C23 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.37Å | Aromatic |
| C22 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
| N20 | C19 | sing | 1.35Å | 1.49Å | |
| O48 | C47 | sing | 1.43Å | 1.47Å | |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| O50 | C49 | sing | 1.43Å | 1.50Å | |
| O28 | C19 | doub | 1.22Å | 1.19Å | |
| C19 | N18 | sing | 1.35Å | 1.44Å | |
| C04 | N05 | doub | 1.32Å | 1.35Å | Aromatic |
| C04 | N03 | sing | 1.32Å | 1.34Å | Aromatic |
| N05 | C06 | sing | 1.33Å | 1.37Å | Aromatic |
| C27 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C47 | C49 | sing | 1.55Å | 1.28Å | |
| C47 | C13 | sing | 1.54Å | 1.67Å | |
| C11 | C49 | sing | 1.55Å | 1.56Å | |
| C11 | O12 | sing | 1.44Å | 1.56Å | |
| C11 | N10 | sing | 1.46Å | 1.32Å | |
| N18 | C17 | sing | 1.46Å | 1.48Å | |
| N03 | C02 | doub | 1.33Å | 1.33Å | Aromatic |
| C06 | N10 | sing | 1.37Å | 1.41Å | Aromatic |
| C06 | C07 | doub | 1.40Å | 1.37Å | Aromatic |
| C13 | O12 | sing | 1.44Å | 1.27Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| N10 | C09 | sing | 1.36Å | 1.34Å | Aromatic |
| C16 | C17 | sing | 1.53Å | 1.54Å | |
| C16 | N15 | sing | 1.47Å | 1.52Å | |
| C02 | C07 | sing | 1.41Å | 1.47Å | Aromatic |
| C02 | N01 | sing | 1.38Å | 1.48Å | |
| C07 | N08 | sing | 1.36Å | 1.40Å | Aromatic |
| C14 | N15 | sing | 1.47Å | 1.48Å | |
| C09 | N08 | doub | 1.30Å | 1.38Å | Aromatic |
| N15 | C29 | sing | 1.47Å | 1.47Å | |
| C29 | C30 | sing | 1.53Å | 1.58Å | |
| C30 | C31 | sing | 1.53Å | 1.53Å | |
| C31 | N32 | sing | 1.47Å | 1.44Å | |
| N32 | C33 | sing | 1.47Å | 1.46Å | |
| C35 | C36 | doub | 1.38Å | 1.41Å | Aromatic |
| C35 | C34 | sing | 1.38Å | 1.37Å | Aromatic |
| C33 | C34 | sing | 1.51Å | 1.55Å | |
| C36 | C37 | sing | 1.38Å | 1.40Å | Aromatic |
| C34 | C46 | doub | 1.38Å | 1.41Å | Aromatic |
| C37 | C38 | doub | 1.39Å | 1.38Å | Aromatic |
| C46 | C38 | sing | 1.39Å | 1.40Å | Aromatic |
| C38 | C39 | sing | 1.48Å | 1.56Å | |
| C39 | C40 | doub | 1.39Å | 1.41Å | Aromatic |
| C39 | C45 | sing | 1.39Å | 1.39Å | Aromatic |
| C40 | C41 | sing | 1.38Å | 1.42Å | Aromatic |
| C45 | C44 | doub | 1.38Å | 1.41Å | Aromatic |
| C41 | C42 | doub | 1.38Å | 1.39Å | Aromatic |
| C44 | C42 | sing | 1.38Å | 1.41Å | Aromatic |
| C42 | CL43 | sing | 1.74Å | 1.81Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C24 | H6 | sing | 1.08Å | 1.08Å | |
| C26 | H7 | sing | 1.08Å | 1.08Å | |
| C04 | H8 | sing | 1.08Å | 1.08Å | |
| C09 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H15 | sing | 1.08Å | 1.08Å | |
| C25 | H16 | sing | 1.08Å | 1.08Å | |
| C27 | H17 | sing | 1.08Å | 1.08Å | |
| C29 | H18 | sing | 1.09Å | 1.10Å | |
| C29 | H19 | sing | 1.09Å | 1.10Å | |
| C30 | H20 | sing | 1.09Å | 1.10Å | |
| C30 | H21 | sing | 1.09Å | 1.10Å | |
| C31 | H22 | sing | 1.09Å | 1.10Å | |
| C31 | H23 | sing | 1.09Å | 1.10Å | |
| C33 | H24 | sing | 1.09Å | 1.10Å | |
| C33 | H25 | sing | 1.09Å | 1.10Å | |
| C35 | H26 | sing | 1.08Å | 1.08Å | |
| C36 | H27 | sing | 1.08Å | 1.08Å | |
| C37 | H28 | sing | 1.08Å | 1.08Å | |
| C40 | H29 | sing | 1.08Å | 1.08Å | |
| C41 | H30 | sing | 1.08Å | 1.08Å | |
| C44 | H31 | sing | 1.08Å | 1.08Å | |
| C45 | H32 | sing | 1.08Å | 1.08Å | |
| C46 | H33 | sing | 1.08Å | 1.08Å | |
| C47 | H34 | sing | 1.09Å | 1.10Å | |
| C49 | H35 | sing | 1.09Å | 1.10Å | |
| N01 | H36 | sing | 0.97Å | 1.00Å | |
| N01 | H37 | sing | 0.97Å | 1.00Å | |
| N18 | H39 | sing | 0.97Å | 1.00Å | |
| N20 | H40 | sing | 0.97Å | 1.00Å | |
| N32 | H41 | sing | 1.01Å | 1.00Å | |
| O48 | H43 | sing | 0.97Å | 0.95Å | |
| O50 | H44 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | C21 | N20 | 104.4° | 109.5° |
| C21 | C22 | C23 | 123.5° | 120.0° |
| C21 | C22 | C27 | 121.4° | 120.0° |
| C22 | C21 | H4 | 110.7° | 109.4° |
| C22 | C21 | H5 | 110.7° | 109.5° |
| C21 | N20 | C19 | 122.0° | 120.0° |
| N20 | C21 | H4 | 110.7° | 109.5° |
| N20 | C21 | H5 | 110.7° | 109.5° |
| C21 | N20 | H40 | 119.0° | 120.0° |
| C22 | C23 | C24 | 122.4° | 120.0° |
| C23 | C22 | C27 | 115.1° | 120.0° |
| C22 | C23 | H15 | 118.8° | 120.0° |
| C23 | C24 | C25 | 121.0° | 120.0° |
| C23 | C24 | H6 | 119.5° | 120.0° |
| C24 | C23 | H15 | 118.8° | 120.0° |
| C22 | C27 | C26 | 123.8° | 120.0° |
| C22 | C27 | H17 | 118.1° | 120.0° |
| N20 | C19 | O28 | 115.8° | 120.0° |
| N20 | C19 | N18 | 107.9° | 120.0° |
| C19 | N20 | H40 | 119.0° | 120.0° |
| O48 | C47 | C49 | 117.3° | 110.5° |
| O48 | C47 | C13 | 104.3° | 110.5° |
| O48 | C47 | H34 | 109.8° | 110.6° |
| C47 | O48 | H43 | 109.5° | 114.0° |
| C24 | C25 | C26 | 118.0° | 120.0° |
| C25 | C24 | H6 | 119.5° | 120.0° |
| C24 | C25 | H16 | 121.0° | 120.0° |
| O50 | C49 | C47 | 114.5° | 110.9° |
| O50 | C49 | C11 | 103.2° | 110.9° |
| O50 | C49 | H35 | 109.3° | 110.8° |
| C49 | O50 | H44 | 109.5° | 114.0° |
| O28 | C19 | N18 | 136.0° | 119.9° |
| C19 | N18 | C17 | 134.2° | 120.0° |
| C19 | N18 | H39 | 112.9° | 119.9° |
| N05 | C04 | N03 | 119.4° | 122.5° |
| C04 | N05 | C06 | 121.1° | 120.6° |
| N05 | C04 | H8 | 120.3° | 118.7° |
| C04 | N03 | C02 | 123.7° | 121.2° |
| N03 | C04 | H8 | 120.3° | 118.8° |
| N05 | C06 | N10 | 131.6° | 134.9° |
| N05 | C06 | C07 | 120.7° | 119.1° |
| C27 | C26 | C25 | 119.7° | 120.0° |
| C27 | C26 | H7 | 120.2° | 120.0° |
| C26 | C27 | H17 | 118.1° | 120.0° |
| C25 | C26 | H7 | 120.2° | 120.1° |
| C26 | C25 | H16 | 121.0° | 120.0° |
| C49 | C47 | C13 | 103.8° | 104.2° |
| C47 | C49 | C11 | 108.0° | 102.1° |
| C49 | C47 | H34 | 113.1° | 110.5° |
| C47 | C49 | H35 | 112.9° | 111.0° |
| C47 | C13 | O12 | 108.2° | 107.3° |
| C47 | C13 | C14 | 114.3° | 109.9° |
| C47 | C13 | H1 | 108.3° | 110.0° |
| C13 | C47 | H34 | 107.5° | 110.5° |
| C49 | C11 | O12 | 101.1° | 103.5° |
| C49 | C11 | N10 | 119.9° | 110.6° |
| C49 | C11 | H10 | 109.8° | 110.6° |
| C11 | C49 | H35 | 108.5° | 110.9° |
| O12 | C11 | N10 | 100.9° | 110.6° |
| C11 | O12 | C13 | 109.0° | 107.0° |
| O12 | C11 | H10 | 109.9° | 110.6° |
| C11 | N10 | C06 | 125.5° | 126.3° |
| C11 | N10 | C09 | 127.4° | 126.3° |
| N10 | C11 | H10 | 113.6° | 110.6° |
| N18 | C17 | C16 | 117.4° | 109.4° |
| N18 | C17 | H2 | 107.5° | 109.5° |
| N18 | C17 | H3 | 107.4° | 109.4° |
| C17 | N18 | H39 | 112.9° | 120.0° |
| N03 | C02 | C07 | 118.0° | 118.4° |
| N03 | C02 | N01 | 121.5° | 120.8° |
| N10 | C06 | C07 | 107.7° | 106.0° |
| C06 | N10 | C09 | 107.1° | 107.4° |
| C06 | C07 | C02 | 117.1° | 118.2° |
| C06 | C07 | N08 | 108.3° | 107.1° |
| O12 | C13 | C14 | 101.5° | 109.9° |
| O12 | C13 | H1 | 114.4° | 109.8° |
| C13 | C14 | N15 | 107.1° | 109.5° |
| C14 | C13 | H1 | 110.2° | 109.9° |
| C13 | C14 | H11 | 110.0° | 109.4° |
| C13 | C14 | H12 | 110.0° | 109.5° |
| N10 | C09 | N08 | 110.7° | 110.0° |
| N10 | C09 | H9 | 124.7° | 125.0° |
| C17 | C16 | N15 | 106.3° | 109.4° |
| C16 | C17 | H2 | 107.4° | 109.5° |
| C16 | C17 | H3 | 107.4° | 109.5° |
| C17 | C16 | H13 | 110.3° | 109.5° |
| C17 | C16 | H14 | 110.3° | 109.5° |
| C16 | N15 | C14 | 117.1° | 111.0° |
| C16 | N15 | C29 | 122.6° | 111.0° |
| N15 | C16 | H13 | 110.2° | 109.4° |
| N15 | C16 | H14 | 110.2° | 109.4° |
| C07 | C02 | N01 | 120.5° | 120.8° |
| C02 | C07 | N08 | 134.7° | 134.7° |
| C02 | N01 | H36 | 109.5° | 120.0° |
| C02 | N01 | H37 | 109.4° | 120.0° |
| C07 | N08 | C09 | 106.3° | 109.4° |
| C14 | N15 | C29 | 103.1° | 111.0° |
| N15 | C14 | H11 | 110.0° | 109.5° |
| N15 | C14 | H12 | 110.0° | 109.5° |
| N08 | C09 | H9 | 124.6° | 125.0° |
| N15 | C29 | C30 | 110.2° | 109.5° |
| N15 | C29 | H18 | 109.3° | 109.5° |
| N15 | C29 | H19 | 109.3° | 109.5° |
| C29 | C30 | C31 | 112.8° | 109.5° |
| C30 | C29 | H18 | 109.3° | 109.5° |
| C30 | C29 | H19 | 109.3° | 109.5° |
| C29 | C30 | H20 | 108.6° | 109.5° |
| C29 | C30 | H21 | 108.6° | 109.5° |
| C30 | C31 | N32 | 106.6° | 109.4° |
| C31 | C30 | H20 | 108.6° | 109.5° |
| C31 | C30 | H21 | 108.6° | 109.5° |
| C30 | C31 | H22 | 110.2° | 109.5° |
| C30 | C31 | H23 | 110.2° | 109.5° |
| C31 | N32 | C33 | 102.0° | 111.0° |
| N32 | C31 | H22 | 110.2° | 109.5° |
| N32 | C31 | H23 | 110.2° | 109.5° |
| C31 | N32 | H41 | 111.3° | 111.0° |
| N32 | C33 | C34 | 109.6° | 109.5° |
| N32 | C33 | H24 | 109.4° | 109.5° |
| N32 | C33 | H25 | 109.4° | 109.5° |
| C33 | N32 | H41 | 111.3° | 110.9° |
| C36 | C35 | C34 | 119.6° | 120.2° |
| C35 | C36 | C37 | 117.7° | 120.1° |
| C36 | C35 | H26 | 120.2° | 119.9° |
| C35 | C36 | H27 | 121.1° | 119.9° |
| C35 | C34 | C33 | 121.3° | 120.0° |
| C35 | C34 | C46 | 124.5° | 120.1° |
| C34 | C35 | H26 | 120.2° | 119.9° |
| C33 | C34 | C46 | 114.3° | 120.0° |
| C34 | C33 | H24 | 109.5° | 109.4° |
| C34 | C33 | H25 | 109.4° | 109.5° |
| C36 | C37 | C38 | 120.9° | 119.9° |
| C37 | C36 | H27 | 121.1° | 120.0° |
| C36 | C37 | H28 | 119.5° | 120.0° |
| C34 | C46 | C38 | 114.4° | 119.9° |
| C34 | C46 | H33 | 122.8° | 120.1° |
| C37 | C38 | C46 | 123.0° | 119.8° |
| C37 | C38 | C39 | 121.0° | 120.1° |
| C38 | C37 | H28 | 119.5° | 120.1° |
| C46 | C38 | C39 | 116.0° | 120.1° |
| C38 | C46 | H33 | 122.8° | 120.1° |
| C38 | C39 | C40 | 118.2° | 120.1° |
| C38 | C39 | C45 | 118.8° | 120.1° |
| C40 | C39 | C45 | 122.9° | 119.8° |
| C39 | C40 | C41 | 117.9° | 119.8° |
| C39 | C40 | H29 | 121.1° | 120.0° |
| C39 | C45 | C44 | 119.1° | 119.9° |
| C39 | C45 | H32 | 120.5° | 120.1° |
| C40 | C41 | C42 | 119.0° | 120.1° |
| C41 | C40 | H29 | 121.1° | 120.1° |
| C40 | C41 | H30 | 120.5° | 119.9° |
| C45 | C44 | C42 | 118.0° | 120.1° |
| C45 | C44 | H31 | 121.0° | 119.9° |
| C44 | C45 | H32 | 120.4° | 120.0° |
| C41 | C42 | C44 | 123.1° | 120.2° |
| C41 | C42 | CL43 | 120.6° | 119.9° |
| C42 | C41 | H30 | 120.5° | 120.0° |
| C44 | C42 | CL43 | 116.4° | 119.9° |
| C42 | C44 | H31 | 121.0° | 120.0° |
| H2 | C17 | H3 | 109.5° | 109.5° |
| H4 | C21 | H5 | 109.5° | 109.5° |
| H11 | C14 | H12 | 109.5° | 109.5° |
| H13 | C16 | H14 | 109.5° | 109.5° |
| H18 | C29 | H19 | 109.5° | 109.5° |
| H20 | C30 | H21 | 109.5° | 109.5° |
| H22 | C31 | H23 | 109.5° | 109.5° |
| H24 | C33 | H25 | 109.5° | 109.5° |
| H36 | N01 | H37 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | C21 | N20 | H4 | 119.2° | 120.0° |
| C22 | C21 | N20 | H5 | 119.2° | 120.0° |
| C21 | C22 | C23 | C27 | 179.9° | 179.6° |
| C21 | C22 | C23 | C24 | 179.6° | 180.0° |
| C22 | C21 | N20 | C19 | 87.9° | 179.9° |
| C21 | C22 | C27 | C26 | 179.9° | 180.0° |
| C22 | C21 | H4 | H5 | 122.3° | 120.0° |
| C21 | C22 | C23 | H15 | 0.4° | 0.1° |
| C21 | C22 | C27 | H17 | 0.1° | 0.0° |
| C22 | C21 | N20 | H40 | 92.0° | 0.0° |
| N20 | C21 | C22 | C23 | 168.1° | 89.7° |
| N20 | C21 | C22 | C27 | 12.0° | 90.0° |
| C21 | N20 | C19 | H40 | 180.0° | 179.9° |
| C21 | N20 | C19 | O28 | 5.6° | 0.1° |
| C21 | N20 | C19 | N18 | 179.8° | 180.0° |
| N20 | C21 | H4 | H5 | 122.3° | 120.0° |
| C22 | C23 | C24 | H15 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.4° | 0.0° |
| C23 | C22 | C27 | C26 | 0.0° | 0.4° |
| C23 | C22 | C21 | H4 | 48.9° | 30.3° |
| C23 | C22 | C21 | H5 | 72.7° | 150.3° |
| C22 | C23 | C24 | H6 | 179.6° | 179.7° |
| C23 | C22 | C27 | H17 | 180.0° | 179.7° |
| C24 | C23 | C22 | C27 | 0.3° | 0.3° |
| C23 | C24 | C25 | H6 | 180.0° | 179.7° |
| C23 | C24 | C25 | C26 | 0.2° | 0.2° |
| C23 | C24 | C25 | H16 | 179.8° | 179.7° |
| C22 | C27 | C26 | H17 | 180.0° | 179.9° |
| C22 | C27 | C26 | C25 | 0.2° | 0.1° |
| C27 | C22 | C21 | H4 | 131.2° | 150.0° |
| C27 | C22 | C21 | H5 | 107.2° | 30.1° |
| C22 | C27 | C26 | H7 | 179.8° | 179.7° |
| C27 | C22 | C23 | H15 | 179.7° | 179.7° |
| N20 | C19 | O28 | N18 | 172.1° | 180.0° |
| N20 | C19 | N18 | C17 | 179.2° | 180.0° |
| C19 | N20 | C21 | H4 | 31.2° | 60.0° |
| C19 | N20 | C21 | H5 | 152.8° | 60.0° |
| N20 | C19 | N18 | H39 | 0.8° | 0.1° |
| O48 | C47 | C49 | O50 | 30.3° | 20.3° |
| O48 | C47 | C49 | C13 | 114.4° | 118.7° |
| O48 | C47 | C49 | H34 | 129.5° | 122.6° |
| O48 | C47 | C13 | H34 | 116.6° | 122.7° |
| O48 | C47 | C49 | C11 | 83.9° | 97.8° |
| O48 | C47 | C13 | O12 | 102.8° | 120.7° |
| O48 | C47 | C13 | C14 | 145.0° | 119.9° |
| O48 | C47 | C13 | H1 | 21.7° | 1.2° |
| O48 | C47 | C49 | H35 | 156.2° | 144.0° |
| C24 | C25 | C26 | C27 | 0.1° | 0.2° |
| C24 | C25 | C26 | H16 | 180.0° | 180.0° |
| C24 | C25 | C26 | H7 | 179.9° | 180.0° |
| C25 | C24 | C23 | H15 | 179.6° | 180.0° |
| O50 | C49 | C47 | C11 | 114.3° | 118.1° |
| O50 | C49 | C47 | H35 | 125.9° | 123.7° |
| O50 | C49 | C47 | C13 | 144.7° | 139.1° |
| O50 | C49 | C11 | H35 | 115.8° | 123.6° |
| O50 | C49 | C11 | O12 | 152.6° | 155.2° |
| O50 | C49 | C11 | N10 | 97.8° | 86.3° |
| O50 | C49 | C11 | H10 | 36.5° | 36.7° |
| O50 | C49 | C47 | H34 | 99.1° | 102.3° |
| O28 | C19 | N18 | C17 | 6.6° | 0.0° |
| O28 | C19 | N18 | H39 | 173.4° | 179.9° |
| O28 | C19 | N20 | H40 | 174.4° | 180.0° |
| C19 | N18 | C17 | H39 | 180.0° | 179.9° |
| C19 | N18 | C17 | C16 | 33.3° | 180.0° |
| C19 | N18 | C17 | H2 | 154.4° | 60.0° |
| C19 | N18 | C17 | H3 | 87.9° | 60.0° |
| N18 | C19 | N20 | H40 | 0.2° | 0.0° |
| N05 | C04 | N03 | H8 | 180.0° | 179.7° |
| N05 | C04 | N03 | C02 | 0.1° | 0.0° |
| C04 | N05 | C06 | N10 | 180.0° | 179.8° |
| C04 | N05 | C06 | C07 | 0.3° | 0.6° |
| N03 | C04 | N05 | C06 | 0.2° | 0.4° |
| C04 | N03 | C02 | C07 | 0.0° | 0.0° |
| C04 | N03 | C02 | N01 | 180.0° | 179.8° |
| N05 | C06 | N10 | C11 | 0.1° | 0.7° |
| N05 | C06 | N10 | C07 | 179.7° | 179.3° |
| N05 | C06 | N10 | C09 | 179.7° | 179.3° |
| N05 | C06 | C07 | C02 | 0.2° | 0.5° |
| N05 | C06 | C07 | N08 | 179.8° | 179.5° |
| C06 | N05 | C04 | H8 | 179.8° | 180.0° |
| C27 | C26 | C25 | H7 | 180.0° | 179.8° |
| C27 | C26 | C25 | H16 | 179.9° | 179.8° |
| C26 | C25 | C24 | H6 | 179.8° | 179.9° |
| C25 | C26 | C27 | H17 | 179.8° | 179.9° |
| C49 | C47 | C13 | H34 | 120.0° | 118.6° |
| C47 | C49 | C11 | H35 | 122.6° | 118.3° |
| C47 | C49 | C11 | O12 | 31.0° | 37.1° |
| C47 | C49 | C11 | N10 | 140.6° | 155.6° |
| C49 | C47 | C13 | O12 | 20.6° | 2.0° |
| C49 | C47 | C13 | C14 | 91.6° | 121.4° |
| C49 | C47 | C13 | H1 | 145.1° | 117.5° |
| C47 | C49 | C11 | H10 | 85.1° | 81.4° |
| C49 | C47 | O48 | H43 | 180.0° | 61.5° |
| C47 | C49 | O50 | H44 | 180.0° | 67.3° |
| C13 | C47 | C49 | C11 | 30.5° | 20.9° |
| C47 | C13 | O12 | C11 | 0.2° | 26.5° |
| C47 | C13 | O12 | C14 | 120.6° | 119.5° |
| C47 | C13 | O12 | H1 | 120.8° | 119.5° |
| C47 | C13 | C14 | H1 | 122.3° | 121.2° |
| C47 | C13 | C14 | N15 | 86.9° | 179.4° |
| C47 | C13 | C14 | H11 | 32.7° | 60.6° |
| C47 | C13 | C14 | H12 | 153.4° | 59.4° |
| C13 | C47 | C49 | H35 | 89.4° | 97.3° |
| C13 | C47 | O48 | H43 | 65.9° | 176.3° |
| C49 | C11 | O12 | N10 | 123.8° | 118.5° |
| C49 | C11 | O12 | H10 | 116.0° | 118.5° |
| C49 | C11 | N10 | H10 | 132.7° | 123.0° |
| C49 | C11 | N10 | C06 | 148.0° | 85.0° |
| C49 | C11 | O12 | C13 | 16.3° | 40.1° |
| C49 | C11 | N10 | C09 | 32.3° | 95.0° |
| C11 | C49 | C47 | H34 | 146.6° | 139.6° |
| C11 | C49 | O50 | H44 | 63.0° | 180.0° |
| O12 | C11 | N10 | H10 | 117.5° | 122.9° |
| O12 | C11 | N10 | C06 | 102.3° | 160.9° |
| C11 | O12 | C13 | C14 | 120.5° | 145.9° |
| O12 | C11 | N10 | C09 | 77.5° | 19.1° |
| C11 | O12 | C13 | H1 | 120.9° | 93.0° |
| O12 | C11 | C49 | H35 | 91.6° | 81.2° |
| C11 | N10 | C06 | C09 | 179.8° | 180.0° |
| C11 | N10 | C06 | C07 | 179.9° | 180.0° |
| N10 | C11 | O12 | C13 | 140.1° | 158.6° |
| C11 | N10 | C09 | N08 | 179.9° | 180.0° |
| C11 | N10 | C09 | H9 | 0.1° | 0.0° |
| N10 | C11 | C49 | H35 | 18.0° | 37.3° |
| N18 | C17 | C16 | H2 | 121.2° | 120.0° |
| N18 | C17 | C16 | H3 | 121.1° | 119.9° |
| N18 | C17 | C16 | N15 | 178.5° | 180.0° |
| N18 | C17 | H2 | H3 | 116.4° | 120.0° |
| N18 | C17 | C16 | H13 | 59.0° | 60.1° |
| N18 | C17 | C16 | H14 | 62.1° | 60.0° |
| N03 | C02 | C07 | C06 | 0.0° | 0.2° |
| N03 | C02 | C07 | N01 | 180.0° | 179.8° |
| N03 | C02 | C07 | N08 | 179.9° | 179.8° |
| C02 | N03 | C04 | H8 | 179.9° | 179.7° |
| N03 | C02 | N01 | H36 | 0.0° | 179.8° |
| N03 | C02 | N01 | H37 | 120.0° | 0.2° |
| N10 | C06 | C07 | C02 | 179.9° | 179.9° |
| N10 | C06 | C07 | N08 | 0.0° | 0.0° |
| C06 | N10 | C09 | N08 | 0.1° | 0.0° |
| C06 | N10 | C09 | H9 | 179.9° | 180.0° |
| C06 | N10 | C11 | H10 | 15.2° | 38.0° |
| C07 | C06 | N10 | C09 | 0.0° | 0.0° |
| C06 | C07 | C02 | N08 | 179.9° | 180.0° |
| C06 | C07 | C02 | N01 | 180.0° | 180.0° |
| C06 | C07 | N08 | C09 | 0.0° | 0.0° |
| O12 | C13 | C14 | H1 | 121.5° | 121.0° |
| O12 | C13 | C14 | N15 | 156.9° | 61.5° |
| C13 | O12 | C11 | H10 | 99.7° | 78.5° |
| O12 | C13 | C14 | H11 | 83.5° | 178.5° |
| O12 | C13 | C14 | H12 | 37.3° | 58.5° |
| O12 | C13 | C47 | H34 | 140.7° | 116.6° |
| C13 | C14 | N15 | C16 | 26.2° | 164.0° |
| C13 | C14 | N15 | H11 | 119.6° | 120.0° |
| C13 | C14 | N15 | H12 | 119.6° | 120.0° |
| C13 | C14 | N15 | C29 | 164.0° | 72.0° |
| C13 | C14 | H11 | H12 | 121.1° | 120.0° |
| C14 | C13 | C47 | H34 | 28.4° | 2.8° |
| N10 | C09 | N08 | C07 | 0.1° | 0.1° |
| N10 | C09 | N08 | H9 | 180.0° | 179.9° |
| C09 | N10 | C11 | H10 | 165.0° | 142.1° |
| C17 | C16 | N15 | H13 | 119.5° | 120.0° |
| C17 | C16 | N15 | H14 | 119.5° | 120.0° |
| C17 | C16 | N15 | C14 | 84.6° | 66.0° |
| C17 | C16 | N15 | C29 | 44.4° | 170.0° |
| C16 | C17 | H2 | H3 | 116.4° | 120.1° |
| C17 | C16 | H13 | H14 | 121.5° | 120.1° |
| C16 | C17 | N18 | H39 | 146.7° | 0.1° |
| C16 | N15 | C14 | C29 | 137.8° | 124.0° |
| C16 | N15 | C29 | C30 | 69.0° | 71.8° |
| N15 | C16 | C17 | H2 | 60.4° | 60.0° |
| N15 | C16 | C17 | H3 | 57.3° | 60.0° |
| C16 | N15 | C14 | H11 | 145.8° | 76.0° |
| C16 | N15 | C14 | H12 | 93.4° | 44.0° |
| N15 | C16 | H13 | H14 | 121.4° | 119.9° |
| C16 | N15 | C29 | H18 | 170.9° | 48.3° |
| C16 | N15 | C29 | H19 | 51.1° | 168.2° |
| C02 | C07 | N08 | C09 | 179.9° | 179.9° |
| C07 | C02 | N01 | H36 | 180.0° | 0.1° |
| C07 | C02 | N01 | H37 | 60.0° | 179.9° |
| N01 | C02 | C07 | N08 | 0.1° | 0.1° |
| C02 | N01 | H36 | H37 | 120.0° | 180.0° |
| C07 | N08 | C09 | H9 | 179.9° | 180.0° |
| C14 | N15 | C29 | C30 | 156.2° | 164.3° |
| N15 | C14 | C13 | H1 | 35.3° | 59.5° |
| N15 | C14 | H11 | H12 | 121.1° | 120.1° |
| C14 | N15 | C16 | H13 | 155.9° | 54.0° |
| C14 | N15 | C16 | H14 | 34.9° | 174.0° |
| C14 | N15 | C29 | H18 | 36.1° | 75.7° |
| C14 | N15 | C29 | H19 | 83.7° | 44.3° |
| N15 | C29 | C30 | H18 | 120.1° | 120.0° |
| N15 | C29 | C30 | H19 | 120.1° | 120.0° |
| N15 | C29 | C30 | C31 | 169.6° | 174.8° |
| C29 | N15 | C14 | H11 | 76.4° | 47.9° |
| C29 | N15 | C14 | H12 | 44.4° | 168.0° |
| C29 | N15 | C16 | H13 | 75.1° | 70.0° |
| C29 | N15 | C16 | H14 | 163.9° | 50.0° |
| N15 | C29 | H18 | H19 | 119.7° | 120.0° |
| N15 | C29 | C30 | H20 | 69.9° | 65.2° |
| N15 | C29 | C30 | H21 | 49.1° | 54.9° |
| C29 | C30 | C31 | H20 | 120.5° | 120.0° |
| C29 | C30 | C31 | H21 | 120.5° | 120.0° |
| C29 | C30 | C31 | N32 | 164.2° | 180.0° |
| C30 | C29 | H18 | H19 | 119.7° | 120.0° |
| C29 | C30 | H20 | H21 | 118.4° | 120.0° |
| C29 | C30 | C31 | H22 | 76.3° | 60.0° |
| C29 | C30 | C31 | H23 | 44.6° | 60.0° |
| C30 | C31 | N32 | H22 | 119.6° | 120.0° |
| C30 | C31 | N32 | H23 | 119.5° | 120.0° |
| C30 | C31 | N32 | C33 | 82.2° | 180.0° |
| C31 | C30 | C29 | H18 | 49.5° | 65.2° |
| C31 | C30 | C29 | H19 | 70.2° | 54.8° |
| C31 | C30 | H20 | H21 | 118.5° | 120.0° |
| C30 | C31 | H22 | H23 | 121.3° | 120.0° |
| C30 | C31 | N32 | H41 | 159.0° | 56.1° |
| C31 | N32 | C33 | H41 | 118.8° | 123.9° |
| C31 | N32 | C33 | C34 | 172.2° | 180.0° |
| N32 | C31 | C30 | H20 | 43.7° | 60.0° |
| N32 | C31 | C30 | H21 | 75.3° | 60.0° |
| N32 | C31 | H22 | H23 | 121.3° | 120.0° |
| C31 | N32 | C33 | H24 | 67.7° | 60.0° |
| C31 | N32 | C33 | H25 | 52.2° | 60.0° |
| N32 | C33 | C34 | C35 | 41.4° | 89.7° |
| N32 | C33 | C34 | H24 | 120.0° | 120.0° |
| N32 | C33 | C34 | H25 | 120.0° | 120.0° |
| N32 | C33 | C34 | C46 | 138.5° | 90.0° |
| C33 | N32 | C31 | H22 | 37.3° | 60.0° |
| C33 | N32 | C31 | H23 | 158.2° | 60.0° |
| N32 | C33 | H24 | H25 | 119.9° | 120.1° |
| C36 | C35 | C34 | H26 | 180.0° | 179.9° |
| C36 | C35 | C34 | C33 | 179.8° | 180.0° |
| C35 | C36 | C37 | H27 | 180.0° | 179.9° |
| C36 | C35 | C34 | C46 | 0.1° | 0.3° |
| C35 | C36 | C37 | C38 | 0.4° | 0.1° |
| C35 | C36 | C37 | H28 | 179.6° | 180.0° |
| C35 | C34 | C33 | C46 | 179.9° | 179.7° |
| C34 | C35 | C36 | C37 | 0.2° | 0.1° |
| C35 | C34 | C46 | C38 | 0.3° | 0.5° |
| C35 | C34 | C33 | H24 | 78.6° | 30.3° |
| C35 | C34 | C33 | H25 | 161.4° | 150.2° |
| C34 | C35 | C36 | H27 | 179.9° | 180.0° |
| C35 | C34 | C46 | H33 | 179.8° | 179.7° |
| C33 | C34 | C46 | C38 | 179.6° | 179.7° |
| C34 | C33 | H24 | H25 | 120.0° | 119.9° |
| C33 | C34 | C35 | H26 | 0.2° | 0.1° |
| C33 | C34 | C46 | H33 | 0.3° | 0.1° |
| C34 | C33 | N32 | H41 | 53.4° | 56.0° |
| C36 | C37 | C38 | H28 | 180.0° | 179.9° |
| C36 | C37 | C38 | C46 | 0.6° | 0.3° |
| C36 | C37 | C38 | C39 | 179.7° | 180.0° |
| C37 | C36 | C35 | H26 | 179.8° | 180.0° |
| C34 | C46 | C38 | C37 | 0.5° | 0.5° |
| C34 | C46 | C38 | H33 | 180.0° | 179.8° |
| C34 | C46 | C38 | C39 | 179.7° | 179.8° |
| C46 | C34 | C33 | H24 | 101.5° | 150.0° |
| C46 | C34 | C33 | H25 | 18.5° | 30.0° |
| C46 | C34 | C35 | H26 | 179.9° | 179.8° |
| C37 | C38 | C46 | C39 | 179.1° | 179.7° |
| C37 | C38 | C39 | C40 | 169.6° | 0.1° |
| C37 | C38 | C39 | C45 | 9.9° | 179.7° |
| C38 | C37 | C36 | H27 | 179.6° | 180.0° |
| C37 | C38 | C46 | H33 | 179.5° | 179.7° |
| C46 | C38 | C39 | C40 | 9.5° | 179.8° |
| C46 | C38 | C39 | C45 | 171.0° | 0.0° |
| C46 | C38 | C37 | H28 | 179.4° | 179.8° |
| C38 | C39 | C40 | C45 | 179.5° | 179.8° |
| C38 | C39 | C40 | C41 | 179.7° | 180.0° |
| C38 | C39 | C45 | C44 | 179.7° | 179.7° |
| C39 | C38 | C37 | H28 | 0.3° | 0.1° |
| C38 | C39 | C40 | H29 | 0.2° | 0.0° |
| C38 | C39 | C45 | H32 | 0.3° | 0.1° |
| C39 | C38 | C46 | H33 | 0.4° | 0.0° |
| C39 | C40 | C41 | H29 | 180.0° | 180.0° |
| C40 | C39 | C45 | C44 | 0.2° | 0.5° |
| C39 | C40 | C41 | C42 | 0.2° | 0.0° |
| C39 | C40 | C41 | H30 | 179.8° | 180.0° |
| C40 | C39 | C45 | H32 | 179.8° | 179.7° |
| C45 | C39 | C40 | C41 | 0.3° | 0.2° |
| C39 | C45 | C44 | H32 | 180.0° | 179.8° |
| C39 | C45 | C44 | C42 | 0.1° | 0.5° |
| C45 | C39 | C40 | H29 | 179.7° | 179.8° |
| C39 | C45 | C44 | H31 | 179.9° | 179.7° |
| C40 | C41 | C42 | H30 | 180.0° | 179.9° |
| C40 | C41 | C42 | C44 | 0.1° | 0.0° |
| C40 | C41 | C42 | CL43 | 179.9° | 180.0° |
| C45 | C44 | C42 | C41 | 0.0° | 0.3° |
| C45 | C44 | C42 | H31 | 180.0° | 179.7° |
| C45 | C44 | C42 | CL43 | 179.9° | 179.7° |
| C41 | C42 | C44 | CL43 | 180.0° | 179.9° |
| C42 | C41 | C40 | H29 | 179.8° | 180.0° |
| C41 | C42 | C44 | H31 | 180.0° | 180.0° |
| C44 | C42 | C41 | H30 | 179.9° | 179.9° |
| C42 | C44 | C45 | H32 | 179.9° | 179.6° |
| CL43 | C42 | C41 | H30 | 0.2° | 0.0° |
| CL43 | C42 | C44 | H31 | 0.1° | 0.0° |
| H1 | C13 | C14 | H11 | 154.9° | 60.5° |
| H1 | C13 | C14 | H12 | 84.3° | 179.5° |
| H1 | C13 | C47 | H34 | 94.9° | 123.9° |
| H2 | C17 | C16 | H13 | 179.9° | 59.9° |
| H2 | C17 | C16 | H14 | 59.1° | NaN° |
| H2 | C17 | N18 | H39 | 25.6° | 119.9° |
| H3 | C17 | C16 | H13 | 62.1° | 180.0° |
| H3 | C17 | C16 | H14 | 176.8° | 59.9° |
| H3 | C17 | N18 | H39 | 92.2° | 120.1° |
| H4 | C21 | N20 | H40 | 148.8° | 120.0° |
| H5 | C21 | N20 | H40 | 27.2° | 120.0° |
| H6 | C24 | C23 | H15 | 0.4° | 0.3° |
| H6 | C24 | C25 | H16 | 0.2° | 0.0° |
| H7 | C26 | C25 | H16 | 0.1° | 0.1° |
| H7 | C26 | C27 | H17 | 0.2° | 0.2° |
| H10 | C11 | C49 | H35 | 152.3° | 160.3° |
| H18 | C29 | C30 | H20 | 170.0° | 54.9° |
| H18 | C29 | C30 | H21 | 71.0° | 174.9° |
| H19 | C29 | C30 | H20 | 50.3° | 174.9° |
| H19 | C29 | C30 | H21 | 169.3° | 65.1° |
| H20 | C30 | C31 | H22 | 163.2° | 180.0° |
| H20 | C30 | C31 | H23 | 75.8° | 60.0° |
| H21 | C30 | C31 | H22 | 44.2° | 60.0° |
| H21 | C30 | C31 | H23 | 165.1° | 180.0° |
| H22 | C31 | N32 | H41 | 81.5° | 176.1° |
| H23 | C31 | N32 | H41 | 39.5° | 63.9° |
| H24 | C33 | N32 | H41 | 173.5° | 63.9° |
| H25 | C33 | N32 | H41 | 66.6° | 176.0° |
| H26 | C35 | C36 | H27 | 0.1° | 0.1° |
| H27 | C36 | C37 | H28 | 0.4° | 0.1° |
| H29 | C40 | C41 | H30 | 0.3° | 0.1° |
| H31 | C44 | C45 | H32 | 0.1° | 0.1° |
| H34 | C47 | C49 | H35 | 26.7° | 21.4° |
| H34 | C47 | O48 | H43 | 49.0° | 61.1° |
| H35 | C49 | O50 | H44 | 52.3° | 56.4° |
