A4U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C42 | C43 | doub | 1.36Å | 1.44Å | Aromatic |
| C42 | C41 | sing | 1.41Å | 1.53Å | Aromatic |
| C43 | C38 | sing | 1.41Å | 1.47Å | Aromatic |
| O49 | C37 | doub | 1.22Å | 1.23Å | |
| C41 | N44 | doub | 1.33Å | 1.38Å | Aromatic |
| C41 | N40 | sing | 1.37Å | 1.37Å | Aromatic |
| N44 | C45 | sing | 1.33Å | 1.37Å | Aromatic |
| C38 | C37 | sing | 1.48Å | 1.53Å | |
| C38 | N39 | doub | 1.31Å | 1.43Å | Aromatic |
| C37 | N36 | sing | 1.36Å | 1.44Å | |
| N40 | N39 | sing | 1.28Å | 1.49Å | Aromatic |
| N40 | C46 | sing | 1.38Å | 1.33Å | Aromatic |
| C45 | C46 | doub | 1.38Å | 1.39Å | Aromatic |
| N36 | C35 | sing | 1.48Å | 1.45Å | |
| C46 | C47 | sing | 1.43Å | 1.48Å | |
| C35 | C34 | sing | 1.53Å | 1.56Å | |
| C34 | C33 | sing | 1.53Å | 1.55Å | |
| C47 | C48 | trip | 1.18Å | 1.15Å | |
| C48 | C03 | sing | 1.44Å | 1.49Å | |
| C33 | C32 | sing | 1.53Å | 1.57Å | |
| C32 | C31 | sing | 1.53Å | 1.56Å | |
| C03 | C04 | doub | 1.40Å | 1.53Å | Aromatic |
| C03 | C02 | sing | 1.40Å | 1.51Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.51Å | Aromatic |
| C01 | C02 | sing | 1.51Å | 1.54Å | |
| C31 | C30 | sing | 1.53Å | 1.56Å | |
| C02 | C07 | doub | 1.39Å | 1.50Å | Aromatic |
| C29 | C30 | sing | 1.53Å | 1.55Å | |
| C29 | O28 | sing | 1.43Å | 1.43Å | |
| C05 | O28 | sing | 1.36Å | 1.42Å | |
| C05 | C06 | doub | 1.39Å | 1.51Å | Aromatic |
| C07 | C06 | sing | 1.40Å | 1.52Å | Aromatic |
| C07 | C08 | sing | 1.48Å | 1.50Å | |
| O27 | C08 | doub | 1.22Å | 1.22Å | |
| C08 | N09 | sing | 1.35Å | 1.41Å | |
| N09 | C10 | sing | 1.40Å | 1.42Å | |
| C26 | C10 | doub | 1.39Å | 1.52Å | Aromatic |
| C26 | C22 | sing | 1.38Å | 1.52Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.51Å | Aromatic |
| C23 | C22 | sing | 1.51Å | 1.52Å | |
| C23 | C24 | sing | 1.53Å | 1.52Å | |
| C23 | C25 | sing | 1.53Å | 1.51Å | |
| C22 | C21 | doub | 1.38Å | 1.52Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.51Å | Aromatic |
| C24 | C25 | sing | 1.53Å | 1.52Å | |
| C21 | C12 | sing | 1.38Å | 1.52Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.55Å | |
| C20 | N14 | sing | 1.47Å | 1.40Å | |
| C20 | C19 | sing | 1.53Å | 1.53Å | |
| C13 | N14 | sing | 1.47Å | 1.27Å | |
| N14 | C15 | sing | 1.47Å | 1.39Å | |
| C19 | N17 | sing | 1.47Å | 1.38Å | |
| N17 | C18 | sing | 1.47Å | 1.48Å | |
| N17 | C16 | sing | 1.47Å | 1.39Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.08Å | 1.08Å | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| C24 | H9 | sing | 1.09Å | 1.10Å | |
| C26 | H10 | sing | 1.08Å | 1.08Å | |
| C01 | H11 | sing | 1.09Å | 1.10Å | |
| C01 | H12 | sing | 1.09Å | 1.10Å | |
| C01 | H13 | sing | 1.09Å | 1.10Å | |
| C04 | H14 | sing | 1.08Å | 1.08Å | |
| C06 | H15 | sing | 1.08Å | 1.08Å | |
| N09 | H16 | sing | 0.97Å | 1.00Å | |
| C11 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| C19 | H25 | sing | 1.09Å | 1.10Å | |
| C19 | H26 | sing | 1.09Å | 1.10Å | |
| C23 | H27 | sing | 1.09Å | 1.10Å | |
| C25 | H28 | sing | 1.09Å | 1.10Å | |
| C25 | H29 | sing | 1.09Å | 1.10Å | |
| C29 | H30 | sing | 1.09Å | 1.10Å | |
| C29 | H31 | sing | 1.09Å | 1.10Å | |
| C30 | H32 | sing | 1.09Å | 1.10Å | |
| C30 | H33 | sing | 1.09Å | 1.10Å | |
| C31 | H34 | sing | 1.09Å | 1.10Å | |
| C31 | H35 | sing | 1.09Å | 1.10Å | |
| C32 | H36 | sing | 1.09Å | 1.10Å | |
| C32 | H37 | sing | 1.09Å | 1.10Å | |
| C33 | H38 | sing | 1.09Å | 1.10Å | |
| C33 | H39 | sing | 1.09Å | 1.10Å | |
| C34 | H40 | sing | 1.09Å | 1.10Å | |
| C34 | H41 | sing | 1.09Å | 1.10Å | |
| C35 | H42 | sing | 1.09Å | 1.10Å | |
| C35 | H43 | sing | 1.09Å | 1.10Å | |
| N36 | H44 | sing | 0.97Å | 1.00Å | |
| C42 | H45 | sing | 1.08Å | 1.08Å | |
| C43 | H46 | sing | 1.08Å | 1.08Å | |
| C45 | H47 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C43 | C42 | C41 | 119.2° | 117.9° |
| C42 | C43 | C38 | 119.7° | 118.5° |
| C43 | C42 | H45 | 120.4° | 121.1° |
| C42 | C43 | H46 | 120.1° | 120.8° |
| C42 | C41 | N44 | 134.1° | 131.9° |
| C42 | C41 | N40 | 119.3° | 119.4° |
| C41 | C42 | H45 | 120.4° | 121.1° |
| C43 | C38 | C37 | 121.9° | 119.5° |
| C43 | C38 | N39 | 120.7° | 120.7° |
| C38 | C43 | H46 | 120.1° | 120.7° |
| O49 | C37 | C38 | 121.9° | 119.9° |
| O49 | C37 | N36 | 121.0° | 120.0° |
| N44 | C41 | N40 | 106.7° | 108.7° |
| C41 | N44 | C45 | 109.4° | 109.7° |
| C41 | N40 | N39 | 122.0° | 121.1° |
| C41 | N40 | C46 | 108.8° | 106.7° |
| N44 | C45 | C46 | 105.1° | 108.2° |
| N44 | C45 | H47 | 127.5° | 125.8° |
| C37 | C38 | N39 | 117.4° | 119.9° |
| C38 | C37 | N36 | 117.1° | 120.1° |
| C38 | N39 | N40 | 119.1° | 122.4° |
| C37 | N36 | C35 | 118.3° | 115.9° |
| C37 | N36 | H44 | 120.9° | 122.0° |
| N39 | N40 | C46 | 129.1° | 132.1° |
| N40 | C46 | C45 | 110.0° | 106.7° |
| N40 | C46 | C47 | 116.4° | 127.1° |
| C45 | C46 | C47 | 133.6° | 126.2° |
| C46 | C45 | H47 | 127.5° | 125.9° |
| N36 | C35 | C34 | 108.8° | 109.1° |
| N36 | C35 | H42 | 109.6° | 109.5° |
| N36 | C35 | H43 | 109.6° | 109.6° |
| C35 | N36 | H44 | 120.8° | 122.1° |
| C46 | C47 | C48 | 173.0° | 167.9° |
| C35 | C34 | C33 | 106.8° | 109.3° |
| C35 | C34 | H40 | 110.1° | 109.6° |
| C35 | C34 | H41 | 110.1° | 109.5° |
| C34 | C35 | H42 | 109.6° | 109.5° |
| C34 | C35 | H43 | 109.7° | 109.6° |
| C34 | C33 | C32 | 107.6° | 109.4° |
| C34 | C33 | H38 | 109.9° | 109.5° |
| C34 | C33 | H39 | 109.9° | 109.5° |
| C33 | C34 | H40 | 110.1° | 109.5° |
| C33 | C34 | H41 | 110.2° | 109.5° |
| C47 | C48 | C03 | 174.6° | 164.1° |
| C48 | C03 | C04 | 123.5° | 119.5° |
| C48 | C03 | C02 | 113.1° | 120.5° |
| C33 | C32 | C31 | 108.9° | 109.4° |
| C33 | C32 | H36 | 109.6° | 109.5° |
| C33 | C32 | H37 | 109.6° | 109.5° |
| C32 | C33 | H38 | 109.9° | 109.5° |
| C32 | C33 | H39 | 109.9° | 109.5° |
| C32 | C31 | C30 | 110.1° | 109.5° |
| C32 | C31 | H34 | 109.3° | 109.5° |
| C32 | C31 | H35 | 109.3° | 109.5° |
| C31 | C32 | H36 | 109.6° | 109.5° |
| C31 | C32 | H37 | 109.6° | 109.5° |
| C04 | C03 | C02 | 123.4° | 119.9° |
| C03 | C04 | C05 | 117.9° | 120.0° |
| C03 | C04 | H14 | 121.0° | 120.0° |
| C03 | C02 | C01 | 121.0° | 120.0° |
| C03 | C02 | C07 | 117.2° | 119.9° |
| C04 | C05 | O28 | 121.9° | 119.8° |
| C04 | C05 | C06 | 119.6° | 120.1° |
| C05 | C04 | H14 | 121.1° | 120.0° |
| C01 | C02 | C07 | 121.8° | 120.1° |
| C02 | C01 | H11 | 109.5° | 109.4° |
| C02 | C01 | H12 | 109.4° | 109.5° |
| C02 | C01 | H13 | 109.5° | 109.5° |
| C31 | C30 | C29 | 106.0° | 109.4° |
| C31 | C30 | H32 | 110.4° | 109.5° |
| C31 | C30 | H33 | 110.4° | 109.5° |
| C30 | C31 | H34 | 109.3° | 109.4° |
| C30 | C31 | H35 | 109.3° | 109.5° |
| C02 | C07 | C06 | 121.2° | 119.7° |
| C02 | C07 | C08 | 121.8° | 120.1° |
| C30 | C29 | O28 | 111.3° | 109.6° |
| C30 | C29 | H30 | 109.0° | 109.4° |
| C30 | C29 | H31 | 109.0° | 109.5° |
| C29 | C30 | H32 | 110.3° | 109.5° |
| C29 | C30 | H33 | 110.3° | 109.5° |
| C29 | O28 | C05 | 113.1° | 116.7° |
| O28 | C29 | H30 | 109.0° | 109.4° |
| O28 | C29 | H31 | 109.0° | 109.5° |
| O28 | C05 | C06 | 118.4° | 120.1° |
| C05 | C06 | C07 | 120.6° | 120.3° |
| C05 | C06 | H15 | 119.7° | 119.8° |
| C06 | C07 | C08 | 116.8° | 120.2° |
| C07 | C06 | H15 | 119.7° | 119.9° |
| C07 | C08 | O27 | 118.4° | 120.1° |
| C07 | C08 | N09 | 117.1° | 120.0° |
| O27 | C08 | N09 | 124.3° | 120.0° |
| C08 | N09 | C10 | 120.9° | 120.0° |
| C08 | N09 | H16 | 119.5° | 120.0° |
| N09 | C10 | C26 | 124.1° | 120.1° |
| N09 | C10 | C11 | 114.1° | 120.0° |
| C10 | N09 | H16 | 119.5° | 120.0° |
| C10 | C26 | C22 | 118.2° | 119.9° |
| C26 | C10 | C11 | 121.8° | 119.9° |
| C10 | C26 | H10 | 120.9° | 120.1° |
| C26 | C22 | C23 | 120.8° | 119.9° |
| C26 | C22 | C21 | 120.6° | 120.1° |
| C22 | C26 | H10 | 120.9° | 120.0° |
| C10 | C11 | C12 | 119.9° | 119.9° |
| C10 | C11 | H17 | 120.1° | 120.0° |
| C22 | C23 | C24 | 112.1° | 117.5° |
| C22 | C23 | C25 | 113.4° | 117.5° |
| C23 | C22 | C21 | 118.7° | 119.9° |
| C22 | C23 | H27 | 119.1° | 115.6° |
| C24 | C23 | C25 | 60.2° | 60.0° |
| C23 | C24 | C25 | 59.8° | 60.0° |
| C23 | C24 | H8 | 120.1° | 117.5° |
| C23 | C24 | H9 | 120.0° | 117.5° |
| C24 | C23 | H27 | 119.2° | 117.5° |
| C23 | C25 | C24 | 60.0° | 60.0° |
| C25 | C23 | H27 | 119.3° | 117.5° |
| C23 | C25 | H28 | 120.0° | 117.5° |
| C23 | C25 | H29 | 120.0° | 117.5° |
| C22 | C21 | C12 | 120.3° | 120.1° |
| C22 | C21 | H7 | 119.8° | 120.0° |
| C11 | C12 | C21 | 119.3° | 120.1° |
| C11 | C12 | C13 | 119.2° | 119.9° |
| C12 | C11 | H17 | 120.0° | 120.1° |
| C25 | C24 | H8 | 120.1° | 117.5° |
| C25 | C24 | H9 | 120.1° | 117.5° |
| C24 | C25 | H28 | 120.0° | 117.5° |
| C24 | C25 | H29 | 120.0° | 117.5° |
| C21 | C12 | C13 | 121.4° | 119.9° |
| C12 | C21 | H7 | 119.9° | 120.0° |
| C12 | C13 | N14 | 107.2° | 109.5° |
| C12 | C13 | H1 | 110.0° | 109.5° |
| C12 | C13 | H2 | 110.0° | 109.5° |
| N14 | C20 | C19 | 117.6° | 109.4° |
| C20 | N14 | C13 | 111.2° | 111.0° |
| C20 | N14 | C15 | 119.5° | 110.9° |
| N14 | C20 | H5 | 107.4° | 109.5° |
| N14 | C20 | H6 | 107.4° | 109.5° |
| C20 | C19 | N17 | 113.2° | 109.4° |
| C19 | C20 | H5 | 107.4° | 109.5° |
| C19 | C20 | H6 | 107.4° | 109.5° |
| C20 | C19 | H25 | 108.5° | 109.6° |
| C20 | C19 | H26 | 108.5° | 109.4° |
| C13 | N14 | C15 | 111.7° | 111.0° |
| N14 | C13 | H1 | 110.0° | 109.5° |
| N14 | C13 | H2 | 110.0° | 109.5° |
| N14 | C15 | C16 | 114.9° | 109.4° |
| N14 | C15 | H3 | 108.1° | 109.5° |
| N14 | C15 | H4 | 108.1° | 109.5° |
| C19 | N17 | C18 | 108.5° | 110.9° |
| C19 | N17 | C16 | 110.8° | 110.9° |
| N17 | C19 | H25 | 108.5° | 109.5° |
| N17 | C19 | H26 | 108.5° | 109.5° |
| C18 | N17 | C16 | 109.6° | 111.0° |
| N17 | C18 | H22 | 109.5° | 109.5° |
| N17 | C18 | H23 | 109.5° | 109.5° |
| N17 | C18 | H24 | 109.5° | 109.5° |
| N17 | C16 | C15 | 110.5° | 109.4° |
| N17 | C16 | H19 | 109.2° | 109.5° |
| N17 | C16 | H20 | 109.2° | 109.5° |
| C16 | C15 | H3 | 108.1° | 109.5° |
| C16 | C15 | H4 | 108.1° | 109.5° |
| C15 | C16 | H19 | 109.2° | 109.5° |
| C15 | C16 | H20 | 109.2° | 109.5° |
| H1 | C13 | H2 | 109.4° | 109.4° |
| H3 | C15 | H4 | 109.5° | 109.4° |
| H5 | C20 | H6 | 109.5° | 109.4° |
| H8 | C24 | H9 | 109.4° | 115.6° |
| H11 | C01 | H12 | 109.5° | 109.5° |
| H11 | C01 | H13 | 109.5° | 109.5° |
| H12 | C01 | H13 | 109.5° | 109.5° |
| H19 | C16 | H20 | 109.5° | 109.5° |
| H22 | C18 | H23 | 109.4° | 109.5° |
| H22 | C18 | H24 | 109.4° | 109.4° |
| H23 | C18 | H24 | 109.5° | 109.4° |
| H25 | C19 | H26 | 109.5° | 109.4° |
| H28 | C25 | H29 | 109.5° | 115.6° |
| H30 | C29 | H31 | 109.5° | 109.4° |
| H32 | C30 | H33 | 109.4° | 109.5° |
| H34 | C31 | H35 | 109.5° | 109.4° |
| H36 | C32 | H37 | 109.4° | 109.5° |
| H38 | C33 | H39 | 109.5° | 109.5° |
| H40 | C34 | H41 | 109.5° | 109.5° |
| H42 | C35 | H43 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C43 | C42 | C41 | H45 | 180.0° | 179.9° |
| C42 | C43 | C38 | H46 | 180.0° | 179.9° |
| C43 | C42 | C41 | N44 | 179.5° | 179.9° |
| C43 | C42 | C41 | N40 | 0.4° | 0.1° |
| C42 | C43 | C38 | C37 | 179.3° | 179.9° |
| C42 | C43 | C38 | N39 | 0.2° | 0.2° |
| C41 | C42 | C43 | C38 | 0.2° | 0.1° |
| C42 | C41 | N44 | N40 | 179.9° | 180.0° |
| C42 | C41 | N44 | C45 | 179.9° | 180.0° |
| C42 | C41 | N40 | N39 | 0.2° | 0.0° |
| C42 | C41 | N40 | C46 | 179.4° | 180.0° |
| C41 | C42 | C43 | H46 | 179.8° | 180.0° |
| C43 | C38 | C37 | O49 | 29.7° | 0.4° |
| C43 | C38 | C37 | N39 | 179.1° | 180.0° |
| C43 | C38 | C37 | N36 | 151.3° | 179.6° |
| C43 | C38 | N39 | N40 | 0.4° | 0.2° |
| C38 | C43 | C42 | H45 | 179.8° | 180.0° |
| O49 | C37 | C38 | N36 | 179.0° | 180.0° |
| O49 | C37 | C38 | N39 | 151.2° | 179.6° |
| O49 | C37 | N36 | C35 | 1.4° | 0.6° |
| O49 | C37 | N36 | H44 | 178.6° | 179.4° |
| N44 | C41 | N40 | N39 | 179.7° | 179.9° |
| N44 | C41 | N40 | C46 | 0.6° | 0.1° |
| C41 | N44 | C45 | C46 | 0.7° | 0.0° |
| N44 | C41 | C42 | H45 | 0.5° | 0.0° |
| C41 | N44 | C45 | H47 | 179.3° | 180.0° |
| N40 | C41 | N44 | C45 | 0.1° | 0.0° |
| C41 | N40 | N39 | C38 | 0.2° | 0.1° |
| C41 | N40 | N39 | C46 | 179.0° | 180.0° |
| C41 | N40 | C46 | C45 | 1.0° | 0.1° |
| C41 | N40 | C46 | C47 | 179.5° | 179.8° |
| N40 | C41 | C42 | H45 | 179.6° | 180.0° |
| N44 | C45 | C46 | N40 | 1.1° | 0.1° |
| N44 | C45 | C46 | H47 | 180.0° | 180.0° |
| N44 | C45 | C46 | C47 | 179.6° | 179.9° |
| C37 | C38 | N39 | N40 | 179.5° | 179.9° |
| C38 | C37 | N36 | C35 | 179.6° | 179.4° |
| C38 | C37 | N36 | H44 | 0.4° | 0.6° |
| C37 | C38 | C43 | H46 | 0.7° | 0.0° |
| N39 | C38 | C37 | N36 | 27.8° | 0.4° |
| C38 | N39 | N40 | C46 | 178.8° | 179.9° |
| N39 | C38 | C43 | H46 | 179.8° | 179.9° |
| C37 | N36 | C35 | H44 | 180.0° | 179.9° |
| C37 | N36 | C35 | C34 | 114.3° | 144.9° |
| C37 | N36 | C35 | H42 | 5.6° | 95.2° |
| C37 | N36 | C35 | H43 | 125.8° | 25.0° |
| N39 | N40 | C46 | C45 | 179.9° | 179.9° |
| N39 | N40 | C46 | C47 | 0.4° | 0.2° |
| N40 | C46 | C45 | C47 | 179.4° | 179.9° |
| N40 | C46 | C47 | C48 | 31.0° | 171.6° |
| N40 | C46 | C45 | H47 | 178.9° | 179.9° |
| C45 | C46 | C47 | C48 | 148.4° | 8.5° |
| N36 | C35 | C34 | H42 | 119.9° | 119.8° |
| N36 | C35 | C34 | H43 | 119.9° | 120.0° |
| N36 | C35 | C34 | C33 | 75.4° | 78.9° |
| N36 | C35 | C34 | H40 | 44.1° | 161.1° |
| N36 | C35 | C34 | H41 | 165.0° | 41.0° |
| N36 | C35 | H42 | H43 | 120.3° | 120.3° |
| C46 | C47 | C48 | C03 | 67.2° | 166.4° |
| C47 | C46 | C45 | H47 | 0.5° | 0.1° |
| C35 | C34 | C33 | H40 | 119.6° | 120.0° |
| C35 | C34 | C33 | H41 | 119.6° | 120.0° |
| C35 | C34 | C33 | C32 | 121.4° | 163.0° |
| C35 | C34 | C33 | H38 | 1.6° | 42.9° |
| C35 | C34 | C33 | H39 | 118.9° | 77.1° |
| C35 | C34 | H40 | H41 | 121.2° | 120.2° |
| C34 | C35 | H42 | H43 | 120.3° | 120.2° |
| C34 | C35 | N36 | H44 | 65.7° | 35.0° |
| C34 | C33 | C32 | H38 | 119.7° | 120.0° |
| C34 | C33 | C32 | H39 | 119.7° | 119.9° |
| C34 | C33 | C32 | C31 | 109.6° | 171.4° |
| C34 | C33 | C32 | H36 | 10.3° | 68.6° |
| C34 | C33 | C32 | H37 | 130.5° | 51.4° |
| C34 | C33 | H38 | H39 | 120.8° | 120.0° |
| C33 | C34 | H40 | H41 | 121.3° | 120.0° |
| C33 | C34 | C35 | H42 | 164.7° | 41.0° |
| C33 | C34 | C35 | H43 | 44.4° | 161.1° |
| C47 | C48 | C03 | C04 | 137.1° | 0.1° |
| C47 | C48 | C03 | C02 | 40.8° | 179.8° |
| C48 | C03 | C04 | C02 | 177.7° | 180.0° |
| C48 | C03 | C04 | C05 | 179.8° | 180.0° |
| C48 | C03 | C02 | C01 | 1.0° | 0.1° |
| C48 | C03 | C02 | C07 | 179.1° | 179.7° |
| C48 | C03 | C04 | H14 | 0.2° | 0.1° |
| C33 | C32 | C31 | H36 | 119.9° | 119.9° |
| C33 | C32 | C31 | H37 | 119.9° | 120.0° |
| C33 | C32 | C31 | C30 | 62.6° | 124.7° |
| C33 | C32 | C31 | H34 | 57.5° | 4.8° |
| C33 | C32 | C31 | H35 | 177.3° | 115.2° |
| C33 | C32 | H36 | H37 | 120.3° | 120.0° |
| C32 | C33 | H38 | H39 | 120.8° | 120.1° |
| C32 | C33 | C34 | H40 | 119.1° | 77.0° |
| C32 | C33 | C34 | H41 | 1.8° | 43.0° |
| C32 | C31 | C30 | H34 | 120.1° | 120.0° |
| C32 | C31 | C30 | H35 | 120.1° | 120.1° |
| C32 | C31 | C30 | C29 | 117.6° | 125.8° |
| C32 | C31 | C30 | H32 | 122.9° | 114.2° |
| C32 | C31 | C30 | H33 | 1.8° | 5.8° |
| C32 | C31 | H34 | H35 | 119.7° | 120.0° |
| C31 | C32 | H36 | H37 | 120.3° | 120.0° |
| C31 | C32 | C33 | H38 | 130.7° | 51.4° |
| C31 | C32 | C33 | H39 | 10.1° | 68.6° |
| C03 | C04 | C05 | H14 | 180.0° | 179.9° |
| C04 | C03 | C02 | C01 | 178.9° | 179.9° |
| C04 | C03 | C02 | C07 | 3.0° | 0.4° |
| C03 | C04 | C05 | O28 | 179.4° | 180.0° |
| C03 | C04 | C05 | C06 | 0.9° | 0.1° |
| C02 | C03 | C04 | C05 | 2.2° | 0.1° |
| C03 | C02 | C01 | C07 | 178.0° | 179.7° |
| C03 | C02 | C07 | C06 | 2.6° | 0.6° |
| C03 | C02 | C07 | C08 | 178.6° | 179.6° |
| C03 | C02 | C01 | H11 | 89.0° | 97.2° |
| C03 | C02 | C01 | H12 | 151.0° | 22.8° |
| C03 | C02 | C01 | H13 | 31.0° | 142.8° |
| C02 | C03 | C04 | H14 | 177.9° | 179.9° |
| C04 | C05 | O28 | C29 | 34.6° | 29.9° |
| C04 | C05 | O28 | C06 | 179.7° | 179.9° |
| C04 | C05 | C06 | C07 | 0.6° | 0.1° |
| C04 | C05 | C06 | H15 | 179.4° | 179.8° |
| C01 | C02 | C07 | C06 | 179.3° | 179.7° |
| C01 | C02 | C07 | C08 | 3.4° | 0.1° |
| C02 | C01 | H11 | H12 | 120.0° | 120.0° |
| C02 | C01 | H11 | H13 | 120.0° | 120.0° |
| C02 | C01 | H12 | H13 | 120.0° | 120.0° |
| C31 | C30 | C29 | H32 | 119.5° | 120.0° |
| C31 | C30 | C29 | H33 | 119.5° | 120.0° |
| C31 | C30 | C29 | O28 | 166.6° | 171.6° |
| C31 | C30 | C29 | H30 | 73.2° | 68.4° |
| C31 | C30 | C29 | H31 | 46.3° | 51.5° |
| C31 | C30 | H32 | H33 | 121.6° | 120.0° |
| C30 | C31 | H34 | H35 | 119.7° | 119.9° |
| C30 | C31 | C32 | H36 | 177.5° | 115.3° |
| C30 | C31 | C32 | H37 | 57.3° | 4.7° |
| C02 | C07 | C06 | C05 | 1.5° | 0.4° |
| C02 | C07 | C06 | C08 | 176.1° | 179.8° |
| C02 | C07 | C08 | O27 | 44.2° | 6.6° |
| C02 | C07 | C08 | N09 | 140.3° | 173.4° |
| C07 | C02 | C01 | H11 | 88.9° | 82.5° |
| C07 | C02 | C01 | H12 | 31.0° | 157.4° |
| C07 | C02 | C01 | H13 | 151.0° | 37.4° |
| C02 | C07 | C06 | H15 | 178.5° | 179.9° |
| C30 | C29 | O28 | H30 | 120.3° | 120.0° |
| C30 | C29 | O28 | H31 | 120.3° | 120.1° |
| C30 | C29 | O28 | C05 | 94.5° | 132.2° |
| C30 | C29 | H30 | H31 | 119.2° | 119.9° |
| C29 | C30 | H32 | H33 | 121.6° | 120.1° |
| C29 | C30 | C31 | H34 | 2.4° | 5.8° |
| C29 | C30 | C31 | H35 | 122.3° | 114.1° |
| C29 | O28 | C05 | C06 | 145.1° | 150.0° |
| O28 | C29 | H30 | H31 | 119.2° | 119.9° |
| O28 | C29 | C30 | H32 | 47.1° | 51.6° |
| O28 | C29 | C30 | H33 | 73.9° | 68.4° |
| O28 | C05 | C06 | C07 | 179.7° | 179.8° |
| O28 | C05 | C04 | H14 | 0.5° | 0.1° |
| O28 | C05 | C06 | H15 | 0.3° | 0.1° |
| C05 | O28 | C29 | H30 | 25.8° | 12.2° |
| C05 | O28 | C29 | H31 | 145.2° | 107.7° |
| C05 | C06 | C07 | H15 | 180.0° | 179.7° |
| C05 | C06 | C07 | C08 | 177.6° | 179.8° |
| C06 | C05 | C04 | H14 | 179.2° | 180.0° |
| C06 | C07 | C08 | O27 | 131.9° | 173.7° |
| C06 | C07 | C08 | N09 | 43.6° | 6.4° |
| C07 | C08 | O27 | N09 | 175.1° | 180.0° |
| C07 | C08 | N09 | C10 | 175.2° | 174.2° |
| C08 | C07 | C06 | H15 | 2.4° | 0.1° |
| C07 | C08 | N09 | H16 | 4.9° | 5.8° |
| O27 | C08 | N09 | C10 | 0.0° | 5.8° |
| O27 | C08 | N09 | H16 | 180.0° | 174.2° |
| C08 | N09 | C10 | H16 | 180.0° | 180.0° |
| C08 | N09 | C10 | C26 | 30.0° | 148.6° |
| C08 | N09 | C10 | C11 | 148.1° | 31.0° |
| N09 | C10 | C26 | C11 | 177.9° | 179.7° |
| N09 | C10 | C26 | C22 | 178.7° | 179.7° |
| N09 | C10 | C11 | C12 | 179.0° | 179.7° |
| N09 | C10 | C26 | H10 | 1.3° | 0.3° |
| N09 | C10 | C11 | H17 | 1.0° | 0.3° |
| C10 | C26 | C22 | H10 | 180.0° | 180.0° |
| C10 | C26 | C22 | C23 | 179.7° | 179.9° |
| C10 | C26 | C22 | C21 | 0.7° | 0.0° |
| C26 | C10 | C11 | C12 | 0.9° | 0.0° |
| C26 | C10 | N09 | H16 | 150.0° | 31.4° |
| C26 | C10 | C11 | H17 | 179.1° | 180.0° |
| C22 | C26 | C10 | C11 | 0.7° | 0.0° |
| C26 | C22 | C23 | C21 | 179.1° | 180.0° |
| C26 | C22 | C23 | C24 | 115.3° | 59.9° |
| C26 | C22 | C23 | C25 | 178.9° | 8.7° |
| C26 | C22 | C21 | C12 | 0.7° | 0.0° |
| C26 | C22 | C21 | H7 | 179.3° | 180.0° |
| C26 | C22 | C23 | H27 | 30.6° | 154.4° |
| C10 | C11 | C12 | H17 | 180.0° | 179.9° |
| C10 | C11 | C12 | C21 | 0.9° | 0.0° |
| C10 | C11 | C12 | C13 | 179.9° | 180.0° |
| C11 | C10 | C26 | H10 | 179.3° | 180.0° |
| C11 | C10 | N09 | H16 | 31.9° | 148.9° |
| C22 | C23 | C24 | C25 | 105.1° | 107.5° |
| C22 | C23 | C24 | H27 | 145.9° | 145.1° |
| C22 | C23 | C25 | H27 | 148.2° | 145.0° |
| C23 | C22 | C21 | C12 | 179.8° | 180.0° |
| C23 | C22 | C21 | H7 | 0.2° | 0.0° |
| C22 | C23 | C24 | H8 | 4.3° | 0.1° |
| C22 | C23 | C24 | H9 | 145.4° | 145.0° |
| C23 | C22 | C26 | H10 | 0.3° | 0.1° |
| C22 | C23 | C25 | H28 | 147.6° | 0.1° |
| C22 | C23 | C25 | H29 | 6.5° | 145.0° |
| C24 | C23 | C25 | H27 | 108.9° | 107.5° |
| C24 | C23 | C22 | C21 | 63.8° | 120.1° |
| C23 | C24 | C25 | H8 | 109.4° | 107.5° |
| C23 | C24 | C25 | H9 | 109.4° | 107.5° |
| C23 | C24 | H8 | H9 | 144.8° | 145.6° |
| C24 | C23 | C25 | H28 | 109.5° | 107.4° |
| C24 | C23 | C25 | H29 | 109.5° | 107.5° |
| C25 | C23 | C22 | C21 | 2.0° | 171.3° |
| C23 | C25 | H28 | H29 | 144.7° | 145.8° |
| C22 | C21 | C12 | C11 | 0.8° | 0.0° |
| C22 | C21 | C12 | H7 | 180.0° | 180.0° |
| C22 | C21 | C12 | C13 | 179.8° | 180.0° |
| C21 | C22 | C26 | H10 | 179.3° | 180.0° |
| C21 | C22 | C23 | H27 | 150.3° | 25.7° |
| C11 | C12 | C21 | C13 | 179.0° | 180.0° |
| C11 | C12 | C13 | N14 | 86.4° | 90.0° |
| C11 | C12 | C13 | H1 | 154.0° | 30.0° |
| C11 | C12 | C13 | H2 | 33.3° | 150.0° |
| C11 | C12 | C21 | H7 | 179.2° | 180.0° |
| C25 | C24 | H8 | H9 | 144.9° | 145.8° |
| C24 | C25 | H28 | H29 | 144.7° | 145.6° |
| C21 | C12 | C13 | N14 | 92.6° | 90.0° |
| C21 | C12 | C13 | H1 | 27.1° | 150.0° |
| C21 | C12 | C13 | H2 | 147.7° | 30.0° |
| C21 | C12 | C11 | H17 | 179.1° | 180.0° |
| C12 | C13 | N14 | C20 | 95.3° | 170.0° |
| C12 | C13 | N14 | H1 | 119.7° | 120.0° |
| C12 | C13 | N14 | H2 | 119.7° | 120.0° |
| C12 | C13 | N14 | C15 | 128.4° | 66.2° |
| C12 | C13 | H1 | H2 | 121.0° | 120.0° |
| C13 | C12 | C21 | H7 | 0.2° | 0.0° |
| C13 | C12 | C11 | H17 | 0.1° | 0.0° |
| N14 | C20 | C19 | H5 | 121.2° | 120.0° |
| N14 | C20 | C19 | H6 | 121.2° | 120.0° |
| C20 | N14 | C13 | C15 | 136.3° | 123.8° |
| N14 | C20 | C19 | N17 | 6.4° | 58.3° |
| C20 | N14 | C15 | C16 | 6.2° | 59.3° |
| C20 | N14 | C13 | H1 | 145.0° | 70.0° |
| C20 | N14 | C13 | H2 | 24.3° | 49.9° |
| C20 | N14 | C15 | H3 | 127.0° | 179.3° |
| C20 | N14 | C15 | H4 | 114.6° | 60.7° |
| N14 | C20 | H5 | H6 | 116.3° | 120.0° |
| N14 | C20 | C19 | H25 | 114.1° | 178.4° |
| N14 | C20 | C19 | H26 | 127.0° | 61.6° |
| C19 | C20 | N14 | C13 | 154.2° | 176.8° |
| C19 | C20 | N14 | C15 | 21.8° | 59.3° |
| C20 | C19 | N17 | H25 | 120.6° | 120.1° |
| C20 | C19 | N17 | H26 | 120.6° | 119.9° |
| C20 | C19 | N17 | C18 | 170.8° | 64.6° |
| C20 | C19 | N17 | C16 | 50.4° | 59.3° |
| C19 | C20 | H5 | H6 | 116.3° | 120.0° |
| C20 | C19 | H25 | H26 | 118.3° | 120.0° |
| C13 | N14 | C15 | C16 | 138.5° | 176.8° |
| N14 | C13 | H1 | H2 | 121.0° | 119.9° |
| C13 | N14 | C15 | H3 | 100.7° | 56.8° |
| C13 | N14 | C15 | H4 | 17.7° | 63.2° |
| C13 | N14 | C20 | H5 | 33.1° | 63.2° |
| C13 | N14 | C20 | H6 | 84.6° | 56.8° |
| N14 | C15 | C16 | N17 | 37.2° | 58.4° |
| N14 | C15 | C16 | H3 | 120.8° | 120.0° |
| N14 | C15 | C16 | H4 | 120.8° | 120.0° |
| C15 | N14 | C13 | H1 | 8.7° | 53.8° |
| C15 | N14 | C13 | H2 | 112.0° | 173.8° |
| N14 | C15 | H3 | H4 | 117.5° | 120.0° |
| C15 | N14 | C20 | H5 | 99.4° | 60.7° |
| C15 | N14 | C20 | H6 | 142.9° | 179.3° |
| N14 | C15 | C16 | H19 | 82.9° | 61.6° |
| N14 | C15 | C16 | H20 | 157.4° | 178.4° |
| C19 | N17 | C18 | C16 | 121.1° | 123.8° |
| C19 | N17 | C16 | C15 | 66.3° | 59.3° |
| N17 | C19 | C20 | H5 | 127.6° | 61.7° |
| N17 | C19 | C20 | H6 | 114.8° | 178.4° |
| C19 | N17 | C16 | H19 | 53.8° | 60.7° |
| C19 | N17 | C16 | H20 | 173.5° | 179.3° |
| C19 | N17 | C18 | H22 | 180.0° | 63.8° |
| C19 | N17 | C18 | H23 | 60.0° | 56.3° |
| C19 | N17 | C18 | H24 | 60.0° | 176.2° |
| N17 | C19 | H25 | H26 | 118.3° | 120.0° |
| C18 | N17 | C16 | C15 | 173.9° | 64.5° |
| C18 | N17 | C16 | H19 | 66.0° | 175.5° |
| C18 | N17 | C16 | H20 | 53.7° | 55.5° |
| N17 | C18 | H22 | H23 | 120.0° | 120.1° |
| N17 | C18 | H22 | H24 | 120.0° | 120.0° |
| N17 | C18 | H23 | H24 | 120.0° | 120.0° |
| C18 | N17 | C19 | H25 | 50.2° | 55.5° |
| C18 | N17 | C19 | H26 | 68.6° | 175.5° |
| N17 | C16 | C15 | H19 | 120.1° | 120.0° |
| N17 | C16 | C15 | H20 | 120.2° | 120.0° |
| N17 | C16 | C15 | H3 | 83.6° | 178.4° |
| N17 | C16 | C15 | H4 | 158.0° | 61.6° |
| N17 | C16 | H19 | H20 | 119.6° | 120.1° |
| C16 | N17 | C18 | H22 | 58.9° | 60.0° |
| C16 | N17 | C18 | H23 | 61.1° | 180.0° |
| C16 | N17 | C18 | H24 | 178.9° | 60.0° |
| C16 | N17 | C19 | H25 | 70.1° | 179.3° |
| C16 | N17 | C19 | H26 | 171.0° | 60.7° |
| C16 | C15 | H3 | H4 | 117.5° | 120.0° |
| C15 | C16 | H19 | H20 | 119.5° | 120.0° |
| H3 | C15 | C16 | H19 | 156.3° | 58.4° |
| H3 | C15 | C16 | H20 | 36.6° | 61.6° |
| H4 | C15 | C16 | H19 | 37.9° | 178.4° |
| H4 | C15 | C16 | H20 | 81.8° | 58.4° |
| H5 | C20 | C19 | H25 | 7.0° | 58.4° |
| H5 | C20 | C19 | H26 | 111.9° | 178.4° |
| H6 | C20 | C19 | H25 | 124.7° | 61.6° |
| H6 | C20 | C19 | H26 | 5.8° | 58.4° |
| H8 | C24 | C23 | H27 | 141.6° | 145.0° |
| H8 | C24 | C25 | H28 | 141.1° | 0.1° |
| H8 | C24 | C25 | H29 | 0.0° | 145.0° |
| H9 | C24 | C23 | H27 | 0.4° | 0.1° |
| H9 | C24 | C25 | H28 | 0.1° | 145.0° |
| H9 | C24 | C25 | H29 | 141.1° | 0.1° |
| H11 | C01 | H12 | H13 | 120.0° | 120.0° |
| H22 | C18 | H23 | H24 | 120.0° | 119.9° |
| H27 | C23 | C25 | H28 | 0.6° | 145.1° |
| H27 | C23 | C25 | H29 | 141.6° | 0.0° |
| H30 | C29 | C30 | H32 | 167.4° | 171.6° |
| H30 | C29 | C30 | H33 | 46.3° | 51.6° |
| H31 | C29 | C30 | H32 | 73.1° | 68.5° |
| H31 | C29 | C30 | H33 | 165.8° | 171.5° |
| H32 | C30 | C31 | H34 | 117.0° | 125.8° |
| H32 | C30 | C31 | H35 | 2.8° | 5.9° |
| H33 | C30 | C31 | H34 | 121.9° | 114.2° |
| H33 | C30 | C31 | H35 | 118.3° | 125.8° |
| H34 | C31 | C32 | H36 | 62.4° | 124.7° |
| H34 | C31 | C32 | H37 | 177.4° | 115.3° |
| H35 | C31 | C32 | H36 | 57.4° | 4.7° |
| H35 | C31 | C32 | H37 | 62.8° | 124.7° |
| H36 | C32 | C33 | H38 | 109.4° | 171.3° |
| H36 | C32 | C33 | H39 | 130.1° | 51.3° |
| H37 | C32 | C33 | H38 | 10.8° | 68.6° |
| H37 | C32 | C33 | H39 | 109.8° | 171.3° |
| H38 | C33 | C34 | H40 | 121.2° | 163.0° |
| H38 | C33 | C34 | H41 | 117.9° | 77.0° |
| H39 | C33 | C34 | H40 | 0.6° | 43.0° |
| H39 | C33 | C34 | H41 | 121.5° | 163.0° |
| H40 | C34 | C35 | H42 | 75.8° | 79.0° |
| H40 | C34 | C35 | H43 | 164.0° | 41.1° |
| H41 | C34 | C35 | H42 | 45.1° | 160.9° |
| H41 | C34 | C35 | H43 | 75.2° | 79.0° |
| H42 | C35 | N36 | H44 | 174.4° | 84.8° |
| H43 | C35 | N36 | H44 | 54.2° | 155.0° |
| H45 | C42 | C43 | H46 | 0.2° | 0.1° |
