UQ3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O23 | P22 | doub | 1.48Å | 1.51Å | |
| O52 | C16 | sing | 1.43Å | 1.39Å | |
| O46 | C33 | sing | 1.43Å | 1.50Å | |
| C12 | N13 | sing | 1.47Å | 1.46Å | |
| C12 | C11 | sing | 1.53Å | 1.56Å | |
| N13 | C14 | sing | 1.35Å | 1.46Å | |
| C14 | C16 | sing | 1.51Å | 1.51Å | |
| C14 | O15 | doub | 1.21Å | 1.18Å | |
| C16 | C17 | sing | 1.53Å | 1.56Å | |
| O51 | P48 | doub | 1.48Å | 1.52Å | |
| O28 | P26 | doub | 1.48Å | 1.51Å | |
| C33 | C32 | sing | 1.55Å | 1.26Å | |
| C33 | C34 | sing | 1.55Å | 1.58Å | |
| C11 | C09 | sing | 1.51Å | 1.53Å | |
| O24 | P22 | sing | 1.61Å | 1.51Å | |
| P22 | O21 | sing | 1.61Å | 1.63Å | |
| P22 | O25 | sing | 1.61Å | 1.63Å | |
| N45 | C40 | sing | 1.38Å | 1.46Å | |
| N38 | C37 | doub | 1.30Å | 1.33Å | Aromatic |
| N38 | C39 | sing | 1.35Å | 1.35Å | Aromatic |
| C37 | N36 | sing | 1.36Å | 1.33Å | Aromatic |
| C39 | C40 | doub | 1.41Å | 1.41Å | Aromatic |
| C39 | C44 | sing | 1.40Å | 1.38Å | Aromatic |
| C32 | O47 | sing | 1.43Å | 1.46Å | |
| C32 | C31 | sing | 1.54Å | 1.69Å | |
| C40 | N41 | sing | 1.33Å | 1.33Å | Aromatic |
| O47 | P48 | sing | 1.61Å | 1.66Å | |
| N36 | C44 | sing | 1.37Å | 1.35Å | Aromatic |
| N36 | C34 | sing | 1.46Å | 1.30Å | |
| O21 | C20 | sing | 1.43Å | 1.40Å | |
| C44 | N43 | doub | 1.33Å | 1.34Å | Aromatic |
| O25 | P26 | sing | 1.61Å | 1.62Å | |
| N41 | C42 | doub | 1.32Å | 1.32Å | Aromatic |
| C17 | C20 | sing | 1.53Å | 1.52Å | |
| C17 | C19 | sing | 1.53Å | 1.53Å | |
| C17 | C18 | sing | 1.53Å | 1.54Å | |
| C34 | O35 | sing | 1.44Å | 1.55Å | |
| P48 | O49 | sing | 1.61Å | 1.51Å | |
| P48 | O50 | sing | 1.61Å | 1.51Å | |
| P26 | O29 | sing | 1.61Å | 1.65Å | |
| P26 | O27 | sing | 1.61Å | 1.51Å | |
| N43 | C42 | sing | 1.32Å | 1.32Å | Aromatic |
| O29 | C30 | sing | 1.43Å | 1.41Å | |
| C09 | O10 | doub | 1.21Å | 1.17Å | |
| C09 | N08 | sing | 1.35Å | 1.47Å | |
| C31 | O35 | sing | 1.44Å | 1.30Å | |
| C31 | C30 | sing | 1.53Å | 1.50Å | |
| N08 | C07 | sing | 1.47Å | 1.47Å | |
| C07 | C06 | sing | 1.53Å | 1.56Å | |
| C06 | S05 | sing | 1.81Å | 1.84Å | |
| C01 | C02 | sing | 1.53Å | 1.56Å | |
| C02 | O53 | sing | 1.43Å | 1.41Å | |
| C02 | C03 | sing | 1.51Å | 1.56Å | |
| S05 | C03 | sing | 1.71Å | 1.86Å | |
| C03 | O04 | doub | 1.21Å | 1.17Å | |
| C20 | H1 | sing | 1.09Å | 1.10Å | |
| C20 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C02 | H6 | sing | 1.09Å | 1.10Å | |
| C06 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H8 | sing | 1.09Å | 1.10Å | |
| C07 | H9 | sing | 1.09Å | 1.10Å | |
| C07 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C30 | H22 | sing | 1.09Å | 1.10Å | |
| C30 | H23 | sing | 1.09Å | 1.10Å | |
| C31 | H24 | sing | 1.09Å | 1.10Å | |
| C32 | H25 | sing | 1.09Å | 1.10Å | |
| C33 | H26 | sing | 1.09Å | 1.10Å | |
| C34 | H27 | sing | 1.09Å | 1.10Å | |
| C37 | H28 | sing | 1.08Å | 1.08Å | |
| C42 | H29 | sing | 1.08Å | 1.08Å | |
| N08 | H30 | sing | 0.97Å | 1.00Å | |
| N13 | H31 | sing | 0.97Å | 1.00Å | |
| N45 | H32 | sing | 0.97Å | 1.00Å | |
| N45 | H33 | sing | 0.97Å | 1.00Å | |
| O24 | H34 | sing | 0.97Å | 0.95Å | |
| O27 | H35 | sing | 0.97Å | 0.95Å | |
| O46 | H36 | sing | 0.97Å | 0.95Å | |
| O49 | H37 | sing | 0.97Å | 0.95Å | |
| O50 | H38 | sing | 0.97Å | 0.95Å | |
| O52 | H39 | sing | 0.97Å | 0.95Å | |
| O53 | H40 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O23 | P22 | O24 | 110.4° | 109.5° |
| O23 | P22 | O21 | 109.2° | 109.5° |
| O23 | P22 | O25 | 107.8° | 109.5° |
| O52 | C16 | C14 | 107.9° | 109.5° |
| O52 | C16 | C17 | 109.8° | 109.4° |
| O52 | C16 | H15 | 111.8° | 109.5° |
| C16 | O52 | H39 | 109.5° | 114.1° |
| O46 | C33 | C32 | 111.4° | 110.9° |
| O46 | C33 | C34 | 108.0° | 110.9° |
| O46 | C33 | H26 | 110.8° | 110.8° |
| C33 | O46 | H36 | 109.5° | 114.0° |
| N13 | C12 | C11 | 109.4° | 109.5° |
| C12 | N13 | C14 | 121.8° | 120.0° |
| N13 | C12 | H13 | 109.5° | 109.4° |
| N13 | C12 | H14 | 109.5° | 109.4° |
| C12 | N13 | H31 | 119.1° | 120.0° |
| C12 | C11 | C09 | 116.4° | 109.5° |
| C12 | C11 | H11 | 107.7° | 109.5° |
| C12 | C11 | H12 | 107.7° | 109.5° |
| C11 | C12 | H13 | 109.5° | 109.5° |
| C11 | C12 | H14 | 109.5° | 109.5° |
| N13 | C14 | C16 | 120.5° | 120.0° |
| N13 | C14 | O15 | 122.5° | 120.0° |
| C14 | N13 | H31 | 119.1° | 120.0° |
| C16 | C14 | O15 | 116.9° | 120.0° |
| C14 | C16 | C17 | 107.9° | 109.4° |
| C14 | C16 | H15 | 110.0° | 109.5° |
| C16 | C17 | C20 | 108.8° | 109.5° |
| C16 | C17 | C19 | 111.9° | 109.5° |
| C16 | C17 | C18 | 113.6° | 109.5° |
| C17 | C16 | H15 | 109.4° | 109.5° |
| O51 | P48 | O47 | 109.8° | 109.5° |
| O51 | P48 | O49 | 110.3° | 109.5° |
| O51 | P48 | O50 | 109.4° | 109.5° |
| O28 | P26 | O25 | 108.9° | 109.5° |
| O28 | P26 | O29 | 111.7° | 109.5° |
| O28 | P26 | O27 | 110.6° | 109.5° |
| C32 | C33 | C34 | 101.3° | 102.1° |
| C33 | C32 | O47 | 107.7° | 110.5° |
| C33 | C32 | C31 | 105.7° | 104.2° |
| C33 | C32 | H25 | 115.3° | 110.6° |
| C32 | C33 | H26 | 115.0° | 110.9° |
| C33 | C34 | N36 | 113.2° | 110.6° |
| C33 | C34 | O35 | 104.0° | 103.5° |
| C34 | C33 | H26 | 109.7° | 110.9° |
| C33 | C34 | H27 | 109.0° | 110.6° |
| C11 | C09 | O10 | 117.7° | 120.0° |
| C11 | C09 | N08 | 125.7° | 120.0° |
| C09 | C11 | H11 | 107.7° | 109.5° |
| C09 | C11 | H12 | 107.7° | 109.5° |
| O24 | P22 | O21 | 112.6° | 109.5° |
| O24 | P22 | O25 | 112.9° | 109.5° |
| P22 | O24 | H34 | 109.5° | 114.0° |
| O21 | P22 | O25 | 103.7° | 109.5° |
| P22 | O21 | C20 | 115.7° | 123.0° |
| P22 | O25 | P26 | 123.1° | 134.0° |
| N45 | C40 | C39 | 120.1° | 120.8° |
| N45 | C40 | N41 | 120.0° | 120.7° |
| C40 | N45 | H32 | 109.5° | 120.0° |
| C40 | N45 | H33 | 109.5° | 120.0° |
| C37 | N38 | C39 | 108.2° | 109.4° |
| N38 | C37 | N36 | 109.3° | 110.0° |
| N38 | C37 | H28 | 125.4° | 125.0° |
| N38 | C39 | C40 | 135.5° | 134.7° |
| N38 | C39 | C44 | 107.0° | 107.2° |
| C37 | N36 | C44 | 108.4° | 107.4° |
| C37 | N36 | C34 | 126.8° | 126.3° |
| N36 | C37 | H28 | 125.3° | 125.0° |
| C40 | C39 | C44 | 117.4° | 118.1° |
| C39 | C40 | N41 | 119.9° | 118.5° |
| C39 | C44 | N36 | 107.0° | 106.0° |
| C39 | C44 | N43 | 119.5° | 119.1° |
| O47 | C32 | C31 | 107.6° | 110.5° |
| C32 | O47 | P48 | 122.1° | 123.0° |
| O47 | C32 | H25 | 111.7° | 110.4° |
| C32 | C31 | O35 | 106.0° | 107.3° |
| C32 | C31 | C30 | 112.5° | 109.9° |
| C32 | C31 | H24 | 106.7° | 110.0° |
| C31 | C32 | H25 | 108.6° | 110.5° |
| C40 | N41 | C42 | 120.3° | 121.1° |
| O47 | P48 | O49 | 106.0° | 109.5° |
| O47 | P48 | O50 | 110.7° | 109.5° |
| C44 | N36 | C34 | 124.8° | 126.3° |
| N36 | C44 | N43 | 133.5° | 134.9° |
| N36 | C34 | O35 | 107.7° | 110.6° |
| N36 | C34 | H27 | 113.2° | 110.7° |
| O21 | C20 | C17 | 104.1° | 109.5° |
| O21 | C20 | H1 | 110.8° | 109.5° |
| O21 | C20 | H2 | 110.8° | 109.5° |
| C44 | N43 | C42 | 120.8° | 120.6° |
| O25 | P26 | O29 | 106.0° | 109.5° |
| O25 | P26 | O27 | 108.1° | 109.4° |
| N41 | C42 | N43 | 122.1° | 122.5° |
| N41 | C42 | H29 | 119.0° | 118.7° |
| C20 | C17 | C19 | 107.9° | 109.4° |
| C20 | C17 | C18 | 106.8° | 109.5° |
| C17 | C20 | H1 | 110.8° | 109.4° |
| C17 | C20 | H2 | 110.8° | 109.5° |
| C19 | C17 | C18 | 107.6° | 109.4° |
| C17 | C19 | H19 | 109.5° | 109.4° |
| C17 | C19 | H20 | 109.5° | 109.5° |
| C17 | C19 | H21 | 109.5° | 109.5° |
| C17 | C18 | H16 | 109.5° | 109.5° |
| C17 | C18 | H17 | 109.5° | 109.4° |
| C17 | C18 | H18 | 109.5° | 109.5° |
| C34 | O35 | C31 | 106.2° | 107.0° |
| O35 | C34 | H27 | 109.2° | 110.6° |
| O49 | P48 | O50 | 110.6° | 109.5° |
| P48 | O49 | H37 | 109.5° | 114.0° |
| P48 | O50 | H38 | 109.5° | 114.0° |
| O29 | P26 | O27 | 111.4° | 109.5° |
| P26 | O29 | C30 | 118.7° | 123.0° |
| P26 | O27 | H35 | 109.5° | 114.0° |
| N43 | C42 | H29 | 118.9° | 118.7° |
| O29 | C30 | C31 | 111.1° | 109.5° |
| O29 | C30 | H22 | 109.1° | 109.5° |
| O29 | C30 | H23 | 109.1° | 109.5° |
| O10 | C09 | N08 | 116.6° | 120.0° |
| C09 | N08 | C07 | 123.6° | 120.0° |
| C09 | N08 | H30 | 118.2° | 119.9° |
| O35 | C31 | C30 | 110.9° | 109.9° |
| O35 | C31 | H24 | 111.8° | 109.8° |
| C31 | C30 | H22 | 109.1° | 109.5° |
| C31 | C30 | H23 | 109.0° | 109.4° |
| C30 | C31 | H24 | 108.8° | 109.8° |
| N08 | C07 | C06 | 118.9° | 109.5° |
| N08 | C07 | H9 | 107.1° | 109.4° |
| N08 | C07 | H10 | 107.1° | 109.5° |
| C07 | N08 | H30 | 118.2° | 120.0° |
| C07 | C06 | S05 | 106.8° | 109.5° |
| C07 | C06 | H7 | 110.1° | 109.5° |
| C07 | C06 | H8 | 110.1° | 109.5° |
| C06 | C07 | H9 | 107.1° | 109.5° |
| C06 | C07 | H10 | 107.1° | 109.5° |
| C06 | S05 | C03 | 103.0° | 100.0° |
| S05 | C06 | H7 | 110.1° | 109.5° |
| S05 | C06 | H8 | 110.1° | 109.5° |
| C01 | C02 | O53 | 108.9° | 109.5° |
| C01 | C02 | C03 | 119.8° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C02 | C01 | H4 | 109.5° | 109.5° |
| C02 | C01 | H5 | 109.5° | 109.5° |
| C01 | C02 | H6 | 107.3° | 109.5° |
| O53 | C02 | C03 | 104.2° | 109.5° |
| O53 | C02 | H6 | 109.1° | 109.5° |
| C02 | O53 | H40 | 109.5° | 114.0° |
| C02 | C03 | S05 | 127.7° | 120.0° |
| C02 | C03 | O04 | 113.1° | 120.0° |
| C03 | C02 | H6 | 107.3° | 109.4° |
| S05 | C03 | O04 | 119.1° | 120.0° |
| H1 | C20 | H2 | 109.5° | 109.5° |
| H3 | C01 | H4 | 109.4° | 109.4° |
| H3 | C01 | H5 | 109.4° | 109.5° |
| H4 | C01 | H5 | 109.5° | 109.5° |
| H7 | C06 | H8 | 109.5° | 109.5° |
| H9 | C07 | H10 | 109.4° | 109.5° |
| H11 | C11 | H12 | 109.5° | 109.4° |
| H13 | C12 | H14 | 109.4° | 109.5° |
| H16 | C18 | H17 | 109.5° | 109.5° |
| H16 | C18 | H18 | 109.5° | 109.5° |
| H17 | C18 | H18 | 109.5° | 109.5° |
| H19 | C19 | H20 | 109.4° | 109.4° |
| H19 | C19 | H21 | 109.5° | 109.5° |
| H20 | C19 | H21 | 109.5° | 109.5° |
| H22 | C30 | H23 | 109.5° | 109.4° |
| H32 | N45 | H33 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O23 | P22 | O24 | O21 | 122.3° | 120.0° |
| O23 | P22 | O24 | O25 | 120.7° | 120.0° |
| O23 | P22 | O21 | O25 | 114.7° | 120.0° |
| O23 | P22 | O21 | C20 | 64.5° | 55.0° |
| O23 | P22 | O25 | P26 | 97.8° | 45.0° |
| O23 | P22 | O24 | H34 | 0.0° | 180.0° |
| O52 | C16 | C14 | N13 | 27.2° | 169.2° |
| O52 | C16 | C14 | C17 | 118.5° | 119.9° |
| O52 | C16 | C14 | H15 | 122.2° | 120.1° |
| O52 | C16 | C14 | O15 | 154.4° | 10.7° |
| O52 | C16 | C17 | H15 | 123.1° | 120.1° |
| O52 | C16 | C17 | C20 | 58.6° | 65.6° |
| O52 | C16 | C17 | C19 | 60.5° | 54.4° |
| O52 | C16 | C17 | C18 | 177.4° | 174.4° |
| O46 | C33 | C32 | C34 | 114.6° | 118.2° |
| O46 | C33 | C32 | H26 | 127.2° | 123.6° |
| O46 | C33 | C34 | H26 | 120.9° | 123.6° |
| O46 | C33 | C32 | O47 | 38.9° | 20.4° |
| O46 | C33 | C32 | C31 | 153.6° | 139.1° |
| O46 | C33 | C34 | N36 | 87.2° | 86.3° |
| O46 | C33 | C34 | O35 | 156.1° | 155.2° |
| O46 | C33 | C32 | H25 | 86.4° | 102.2° |
| O46 | C33 | C34 | H27 | 39.7° | 36.7° |
| N13 | C12 | C11 | H13 | 120.0° | 120.0° |
| N13 | C12 | C11 | H14 | 120.0° | 120.0° |
| C12 | N13 | C14 | H31 | 180.0° | 180.0° |
| C12 | N13 | C14 | C16 | 175.3° | 175.3° |
| C12 | N13 | C14 | O15 | 3.0° | 4.8° |
| N13 | C12 | C11 | C09 | 80.0° | 180.0° |
| N13 | C12 | C11 | H11 | 159.0° | 60.0° |
| N13 | C12 | C11 | H12 | 41.0° | 60.0° |
| N13 | C12 | H13 | H14 | 120.0° | 120.0° |
| C11 | C12 | N13 | C14 | 124.9° | 180.0° |
| C12 | C11 | C09 | H11 | 121.0° | 120.1° |
| C12 | C11 | C09 | H12 | 121.0° | 120.0° |
| C12 | C11 | C09 | O10 | 18.7° | 0.0° |
| C12 | C11 | C09 | N08 | 160.1° | 180.0° |
| C12 | C11 | H11 | H12 | 116.8° | 120.0° |
| C11 | C12 | H13 | H14 | 120.0° | 120.1° |
| C11 | C12 | N13 | H31 | 55.1° | 0.0° |
| N13 | C14 | C16 | O15 | 178.4° | 179.9° |
| N13 | C14 | C16 | C17 | 91.3° | 70.8° |
| C14 | N13 | C12 | H13 | 4.9° | 60.0° |
| C14 | N13 | C12 | H14 | 115.0° | 60.0° |
| N13 | C14 | C16 | H15 | 149.5° | 49.1° |
| C14 | C16 | C17 | H15 | 119.6° | 120.0° |
| C14 | C16 | C17 | C20 | 176.0° | 54.3° |
| C14 | C16 | C17 | C19 | 56.9° | 174.3° |
| C14 | C16 | C17 | C18 | 65.2° | 65.7° |
| C16 | C14 | N13 | H31 | 4.7° | 4.7° |
| C14 | C16 | O52 | H39 | 180.0° | 59.9° |
| O15 | C14 | C16 | C17 | 87.1° | 109.2° |
| O15 | C14 | C16 | H15 | 32.1° | 130.8° |
| O15 | C14 | N13 | H31 | 177.0° | 175.2° |
| C16 | C17 | C20 | O21 | 70.8° | 180.0° |
| C16 | C17 | C20 | C19 | 121.6° | 120.0° |
| C16 | C17 | C20 | C18 | 123.0° | 120.0° |
| C16 | C17 | C19 | C18 | 125.5° | 120.0° |
| C16 | C17 | C20 | H1 | 48.3° | 60.0° |
| C16 | C17 | C20 | H2 | 170.1° | 59.9° |
| C16 | C17 | C18 | H16 | 180.0° | 174.7° |
| C16 | C17 | C18 | H17 | 60.0° | 54.7° |
| C16 | C17 | C18 | H18 | 60.0° | 65.3° |
| C16 | C17 | C19 | H19 | 180.0° | 66.8° |
| C16 | C17 | C19 | H20 | 60.0° | 53.2° |
| C16 | C17 | C19 | H21 | 60.0° | 173.2° |
| C17 | C16 | O52 | H39 | 62.7° | 60.0° |
| O51 | P48 | O47 | C32 | 79.6° | 55.0° |
| O51 | P48 | O47 | O49 | 119.2° | 120.0° |
| O51 | P48 | O47 | O50 | 120.9° | 120.0° |
| O51 | P48 | O49 | O50 | 121.2° | 120.0° |
| O51 | P48 | O49 | H37 | 0.0° | 180.0° |
| O51 | P48 | O50 | H38 | 0.0° | 60.0° |
| O28 | P26 | O25 | P22 | 30.8° | 39.9° |
| O28 | P26 | O25 | O29 | 120.3° | 120.0° |
| O28 | P26 | O25 | O27 | 120.2° | 120.0° |
| O28 | P26 | O29 | O27 | 124.2° | 120.0° |
| O28 | P26 | O29 | C30 | 167.3° | 55.0° |
| O28 | P26 | O27 | H35 | 0.0° | 180.0° |
| C32 | C33 | C34 | H26 | 122.0° | 118.3° |
| C33 | C32 | O47 | C31 | 113.5° | 114.8° |
| C33 | C32 | O47 | H25 | 127.5° | 122.7° |
| C33 | C32 | C31 | H25 | 124.2° | 118.8° |
| C33 | C32 | O47 | P48 | 159.8° | 125.2° |
| C32 | C33 | C34 | N36 | 155.6° | 155.5° |
| C32 | C33 | C34 | O35 | 39.0° | 37.1° |
| C33 | C32 | C31 | O35 | 29.5° | 2.0° |
| C33 | C32 | C31 | C30 | 92.0° | 121.5° |
| C33 | C32 | C31 | H24 | 148.8° | 117.5° |
| C32 | C33 | C34 | H27 | 77.5° | 81.5° |
| C32 | C33 | O46 | H36 | 180.0° | 180.0° |
| C33 | C34 | N36 | C37 | 46.0° | 95.0° |
| C34 | C33 | C32 | O47 | 75.7° | 97.8° |
| C34 | C33 | C32 | C31 | 39.0° | 20.9° |
| C33 | C34 | N36 | C44 | 137.0° | 85.0° |
| C33 | C34 | N36 | O35 | 114.4° | 114.0° |
| C33 | C34 | N36 | H27 | 124.7° | 123.0° |
| C33 | C34 | O35 | H27 | 116.2° | 118.5° |
| C33 | C34 | O35 | C31 | 19.6° | 40.1° |
| C34 | C33 | C32 | H25 | 159.0° | 139.7° |
| C34 | C33 | O46 | H36 | 69.6° | 67.3° |
| C11 | C09 | O10 | N08 | 178.9° | 180.0° |
| C11 | C09 | N08 | C07 | 179.4° | 180.0° |
| C09 | C11 | H11 | H12 | 116.9° | 120.0° |
| C09 | C11 | C12 | H13 | 40.0° | 60.0° |
| C09 | C11 | C12 | H14 | 160.0° | 60.0° |
| C11 | C09 | N08 | H30 | 0.6° | 0.0° |
| O24 | P22 | O21 | O25 | 122.3° | 120.0° |
| O24 | P22 | O21 | C20 | 172.6° | 65.0° |
| O24 | P22 | O25 | P26 | 24.5° | 75.1° |
| O21 | P22 | O25 | P26 | 146.6° | 165.0° |
| P22 | O21 | C20 | C17 | 145.7° | 180.0° |
| P22 | O21 | C20 | H1 | 26.6° | 60.0° |
| P22 | O21 | C20 | H2 | 95.1° | 60.0° |
| O21 | P22 | O24 | H34 | 122.3° | 60.0° |
| O25 | P22 | O21 | C20 | 50.3° | 175.0° |
| P22 | O25 | P26 | O29 | 151.1° | 160.0° |
| P22 | O25 | P26 | O27 | 89.4° | 80.0° |
| O25 | P22 | O24 | H34 | 120.7° | 60.0° |
| N45 | C40 | C39 | N38 | 0.6° | 0.6° |
| N45 | C40 | C39 | N41 | 179.8° | 180.0° |
| N45 | C40 | C39 | C44 | 179.6° | 180.0° |
| N45 | C40 | N41 | C42 | 179.6° | 180.0° |
| C40 | N45 | H32 | H33 | 120.0° | 179.9° |
| N38 | C37 | N36 | H28 | 180.0° | 179.8° |
| C37 | N38 | C39 | C40 | 179.5° | 179.8° |
| C37 | N38 | C39 | C44 | 0.5° | 0.3° |
| N38 | C37 | N36 | C44 | 0.3° | 0.2° |
| N38 | C37 | N36 | C34 | 177.7° | 179.8° |
| C39 | N38 | C37 | N36 | 0.1° | 0.0° |
| N38 | C39 | C40 | C44 | 179.0° | 179.5° |
| N38 | C39 | C40 | N41 | 179.2° | 179.5° |
| N38 | C39 | C44 | N36 | 0.6° | 0.4° |
| N38 | C39 | C44 | N43 | 179.5° | 179.6° |
| C39 | N38 | C37 | H28 | 179.9° | 179.7° |
| C37 | N36 | C44 | C39 | 0.5° | 0.4° |
| C37 | N36 | C44 | C34 | 177.5° | 180.0° |
| C37 | N36 | C44 | N43 | 179.6° | 179.6° |
| C37 | N36 | C34 | O35 | 68.4° | 19.0° |
| C37 | N36 | C34 | H27 | 170.7° | 142.0° |
| C40 | C39 | C44 | N36 | 179.9° | 180.0° |
| C40 | C39 | C44 | N43 | 0.2° | 0.0° |
| C39 | C40 | N41 | C42 | 0.6° | 0.0° |
| C39 | C40 | N45 | H32 | 179.8° | 0.1° |
| C39 | C40 | N45 | H33 | 59.8° | 180.0° |
| C44 | C39 | C40 | N41 | 0.2° | 0.0° |
| C39 | C44 | N36 | N43 | 179.9° | 180.0° |
| C39 | C44 | N36 | C34 | 178.0° | 179.6° |
| C39 | C44 | N43 | C42 | 0.6° | 0.0° |
| O47 | C32 | C31 | H25 | 121.0° | 122.5° |
| C32 | O47 | P48 | O49 | 161.2° | 65.0° |
| C32 | O47 | P48 | O50 | 41.3° | 175.0° |
| O47 | C32 | C31 | O35 | 85.3° | 120.7° |
| O47 | C32 | C31 | C30 | 153.2° | 119.8° |
| O47 | C32 | C31 | H24 | 34.0° | 1.2° |
| O47 | C32 | C33 | H26 | 166.1° | 144.0° |
| C31 | C32 | O47 | P48 | 86.8° | 120.0° |
| C32 | C31 | O35 | C34 | 2.1° | 26.5° |
| C32 | C31 | C30 | O29 | 3.2° | 175.7° |
| C32 | C31 | O35 | C30 | 122.5° | 119.5° |
| C32 | C31 | O35 | H24 | 115.9° | 119.6° |
| C32 | C31 | C30 | H24 | 118.0° | 121.2° |
| C32 | C31 | C30 | H22 | 117.1° | 55.6° |
| C32 | C31 | C30 | H23 | 123.4° | 64.3° |
| C31 | C32 | C33 | H26 | 79.2° | 97.3° |
| C40 | N41 | C42 | N43 | 1.4° | 0.1° |
| C40 | N41 | C42 | H29 | 178.6° | 180.0° |
| N41 | C40 | N45 | H32 | 0.0° | 180.0° |
| N41 | C40 | N45 | H33 | 120.0° | 0.1° |
| O47 | P48 | O49 | O50 | 120.0° | 120.0° |
| P48 | O47 | C32 | H25 | 32.3° | 2.5° |
| O47 | P48 | O49 | H37 | 118.8° | 60.0° |
| O47 | P48 | O50 | H38 | 121.2° | 180.0° |
| C44 | N36 | C34 | O35 | 108.6° | 161.0° |
| N36 | C44 | N43 | C42 | 179.3° | 180.0° |
| C44 | N36 | C34 | H27 | 12.3° | 38.0° |
| C44 | N36 | C37 | H28 | 179.7° | 180.0° |
| C34 | N36 | C44 | N43 | 2.1° | 0.4° |
| N36 | C34 | O35 | H27 | 123.4° | 123.0° |
| N36 | C34 | O35 | C31 | 140.0° | 158.5° |
| N36 | C34 | C33 | H26 | 33.6° | 37.3° |
| C34 | N36 | C37 | H28 | 2.3° | 0.0° |
| O21 | C20 | C17 | H1 | 119.1° | 120.0° |
| O21 | C20 | C17 | H2 | 119.1° | 120.1° |
| O21 | C20 | C17 | C19 | 167.6° | 60.0° |
| O21 | C20 | C17 | C18 | 52.2° | 60.0° |
| O21 | C20 | H1 | H2 | 122.5° | 120.0° |
| C44 | N43 | C42 | N41 | 1.4° | 0.1° |
| C44 | N43 | C42 | H29 | 178.6° | 180.0° |
| O25 | P26 | O29 | O27 | 117.3° | 120.0° |
| O25 | P26 | O29 | C30 | 74.3° | 175.0° |
| O25 | P26 | O27 | H35 | 119.1° | 60.0° |
| N41 | C42 | N43 | H29 | 180.0° | 179.9° |
| C20 | C17 | C19 | C18 | 114.9° | 119.9° |
| C17 | C20 | H1 | H2 | 122.5° | 120.0° |
| C20 | C17 | C16 | H15 | 64.4° | 174.3° |
| C20 | C17 | C18 | H16 | 60.1° | 65.3° |
| C20 | C17 | C18 | H17 | 59.9° | 174.7° |
| C20 | C17 | C18 | H18 | 179.9° | 54.7° |
| C20 | C17 | C19 | H19 | 60.4° | 53.3° |
| C20 | C17 | C19 | H20 | 179.6° | 173.2° |
| C20 | C17 | C19 | H21 | 59.6° | 66.7° |
| C19 | C17 | C20 | H1 | 73.2° | 179.9° |
| C19 | C17 | C20 | H2 | 48.5° | 60.1° |
| C19 | C17 | C16 | H15 | 176.5° | 65.7° |
| C19 | C17 | C18 | H16 | 55.6° | 54.7° |
| C19 | C17 | C18 | H17 | 175.6° | 65.4° |
| C19 | C17 | C18 | H18 | 64.4° | 174.7° |
| C17 | C19 | H19 | H20 | 120.0° | 120.0° |
| C17 | C19 | H19 | H21 | 120.0° | 120.0° |
| C17 | C19 | H20 | H21 | 120.0° | 120.1° |
| C18 | C17 | C20 | H1 | 171.4° | 60.0° |
| C18 | C17 | C20 | H2 | 66.9° | 180.0° |
| C18 | C17 | C16 | H15 | 54.4° | 54.3° |
| C17 | C18 | H16 | H17 | 120.0° | 120.0° |
| C17 | C18 | H16 | H18 | 120.0° | 120.0° |
| C17 | C18 | H17 | H18 | 120.0° | 120.0° |
| C18 | C17 | C19 | H19 | 54.5° | 173.2° |
| C18 | C17 | C19 | H20 | 65.5° | 66.9° |
| C18 | C17 | C19 | H21 | 174.5° | 53.2° |
| C34 | O35 | C31 | C30 | 120.3° | 146.0° |
| C34 | O35 | C31 | H24 | 118.0° | 93.1° |
| O35 | C34 | C33 | H26 | 83.0° | 81.2° |
| O49 | P48 | O50 | H38 | 121.7° | 60.0° |
| O50 | P48 | O49 | H37 | 121.2° | 60.0° |
| P26 | O29 | C30 | C31 | 162.6° | 180.0° |
| P26 | O29 | C30 | H22 | 77.2° | 60.0° |
| P26 | O29 | C30 | H23 | 42.3° | 60.0° |
| O29 | P26 | O27 | H35 | 124.8° | 60.0° |
| O27 | P26 | O29 | C30 | 43.1° | 65.0° |
| O29 | C30 | C31 | O35 | 115.5° | 66.4° |
| O29 | C30 | C31 | H22 | 120.2° | 120.1° |
| O29 | C30 | C31 | H23 | 120.2° | 120.0° |
| O29 | C30 | H22 | H23 | 119.3° | 120.0° |
| O29 | C30 | C31 | H24 | 121.1° | 54.5° |
| O10 | C09 | N08 | C07 | 0.5° | 0.0° |
| O10 | C09 | C11 | H11 | 139.7° | 120.0° |
| O10 | C09 | C11 | H12 | 102.3° | 120.0° |
| O10 | C09 | N08 | H30 | 179.5° | 180.0° |
| C09 | N08 | C07 | H30 | 180.0° | 180.0° |
| C09 | N08 | C07 | C06 | 112.5° | 180.0° |
| C09 | N08 | C07 | H9 | 126.2° | 60.0° |
| C09 | N08 | C07 | H10 | 8.8° | 60.0° |
| N08 | C09 | C11 | H11 | 39.1° | 60.0° |
| N08 | C09 | C11 | H12 | 78.9° | 60.0° |
| O35 | C31 | C30 | H24 | 123.4° | 121.0° |
| O35 | C31 | C30 | H22 | 124.3° | 173.5° |
| O35 | C31 | C30 | H23 | 4.7° | 53.5° |
| O35 | C31 | C32 | H25 | 153.7° | 116.8° |
| C31 | O35 | C34 | H27 | 96.6° | 78.5° |
| C31 | C30 | H22 | H23 | 119.3° | 119.9° |
| C30 | C31 | C32 | H25 | 32.2° | 2.7° |
| N08 | C07 | C06 | H9 | 121.3° | 120.0° |
| N08 | C07 | C06 | H10 | 121.4° | 120.0° |
| N08 | C07 | C06 | S05 | 159.3° | 180.0° |
| N08 | C07 | C06 | H7 | 81.1° | 60.0° |
| N08 | C07 | C06 | H8 | 39.7° | 60.0° |
| N08 | C07 | H9 | H10 | 115.8° | 119.9° |
| C07 | C06 | S05 | H7 | 119.6° | 120.0° |
| C07 | C06 | S05 | H8 | 119.6° | 120.0° |
| C07 | C06 | S05 | C03 | 113.8° | 180.0° |
| C07 | C06 | H7 | H8 | 121.2° | 120.0° |
| C06 | C07 | H9 | H10 | 115.7° | 120.0° |
| C06 | C07 | N08 | H30 | 67.5° | 0.0° |
| C06 | S05 | C03 | C02 | 25.5° | 180.0° |
| C06 | S05 | C03 | O04 | 150.2° | 0.0° |
| S05 | C06 | H7 | H8 | 121.2° | 120.0° |
| S05 | C06 | C07 | H9 | 38.0° | 60.0° |
| S05 | C06 | C07 | H10 | 79.4° | 60.0° |
| C01 | C02 | O53 | C03 | 128.9° | 120.0° |
| C01 | C02 | O53 | H6 | 116.8° | 120.0° |
| C01 | C02 | C03 | H6 | 122.5° | 120.0° |
| C01 | C02 | C03 | S05 | 68.8° | 65.0° |
| C01 | C02 | C03 | O04 | 115.3° | 115.0° |
| C02 | C01 | H3 | H4 | 120.0° | 120.0° |
| C02 | C01 | H3 | H5 | 120.0° | 120.0° |
| C02 | C01 | H4 | H5 | 120.0° | 120.1° |
| C01 | C02 | O53 | H40 | 125.7° | 60.0° |
| O53 | C02 | C03 | H6 | 115.6° | 120.0° |
| O53 | C02 | C03 | S05 | 169.2° | 175.0° |
| O53 | C02 | C03 | O04 | 6.7° | 5.0° |
| O53 | C02 | C01 | H3 | 180.0° | 60.0° |
| O53 | C02 | C01 | H4 | 60.0° | 180.0° |
| O53 | C02 | C01 | H5 | 60.0° | 60.0° |
| C02 | C03 | S05 | O04 | 175.7° | 180.0° |
| C03 | C02 | C01 | H3 | 60.4° | 180.0° |
| C03 | C02 | C01 | H4 | 59.6° | 60.0° |
| C03 | C02 | C01 | H5 | 179.7° | 60.0° |
| C03 | C02 | O53 | H40 | 3.2° | 60.0° |
| S05 | C03 | C02 | H6 | 53.6° | 55.0° |
| C03 | S05 | C06 | H7 | 126.6° | 60.0° |
| C03 | S05 | C06 | H8 | 5.8° | 60.0° |
| O04 | C03 | C02 | H6 | 122.3° | 125.0° |
| H3 | C01 | H4 | H5 | 119.9° | 120.0° |
| H3 | C01 | C02 | H6 | 62.1° | 60.0° |
| H4 | C01 | C02 | H6 | 177.9° | 59.9° |
| H5 | C01 | C02 | H6 | 57.9° | 180.0° |
| H6 | C02 | O53 | H40 | 117.5° | 180.0° |
| H7 | C06 | C07 | H9 | 157.5° | 60.0° |
| H7 | C06 | C07 | H10 | 40.2° | 180.0° |
| H8 | C06 | C07 | H9 | 81.6° | 180.0° |
| H8 | C06 | C07 | H10 | 161.1° | 60.0° |
| H9 | C07 | N08 | H30 | 53.9° | 120.0° |
| H10 | C07 | N08 | H30 | 171.2° | 120.0° |
| H11 | C11 | C12 | H13 | 81.0° | 179.9° |
| H11 | C11 | C12 | H14 | 39.0° | 60.0° |
| H12 | C11 | C12 | H13 | 161.0° | 60.0° |
| H12 | C11 | C12 | H14 | 79.0° | 179.9° |
| H13 | C12 | N13 | H31 | 175.1° | 120.0° |
| H14 | C12 | N13 | H31 | 65.0° | 120.0° |
| H15 | C16 | O52 | H39 | 58.9° | 180.0° |
| H16 | C18 | H17 | H18 | 120.0° | 120.0° |
| H19 | C19 | H20 | H21 | 120.0° | 120.0° |
| H22 | C30 | C31 | H24 | 0.9° | 65.5° |
| H23 | C30 | C31 | H24 | 118.7° | 174.5° |
| H24 | C31 | C32 | H25 | 87.0° | 123.7° |
| H25 | C32 | C33 | H26 | 40.7° | 21.4° |
| H26 | C33 | C34 | H27 | 160.6° | 160.3° |
| H26 | C33 | O46 | H36 | 50.6° | 56.3° |
