YKP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F30 | C28 | sing | 1.40Å | 1.38Å | |
| C27 | C28 | sing | 1.53Å | 1.55Å | |
| C27 | C26 | sing | 1.53Å | 1.54Å | |
| C28 | C31 | sing | 1.53Å | 1.56Å | |
| C28 | F29 | sing | 1.40Å | 1.37Å | |
| C31 | C32 | sing | 1.53Å | 1.54Å | |
| C26 | C25 | sing | 1.53Å | 1.56Å | |
| C25 | C32 | sing | 1.53Å | 1.56Å | |
| C25 | C02 | sing | 1.53Å | 1.58Å | |
| C01 | C02 | sing | 1.53Å | 1.54Å | |
| C02 | O03 | sing | 1.45Å | 1.43Å | |
| O03 | C04 | sing | 1.35Å | 1.40Å | |
| C04 | N05 | sing | 1.35Å | 1.41Å | |
| C04 | O24 | doub | 1.22Å | 1.23Å | |
| C18 | C19 | sing | 1.55Å | 1.54Å | |
| C18 | N17 | sing | 1.47Å | 1.49Å | |
| N05 | C06 | sing | 1.47Å | 1.46Å | |
| C19 | C15 | sing | 1.55Å | 1.54Å | |
| N17 | C16 | sing | 1.34Å | 1.42Å | |
| O23 | C11 | doub | 1.21Å | 1.23Å | |
| C15 | C16 | sing | 1.51Å | 1.52Å | |
| C15 | C14 | sing | 1.53Å | 1.54Å | |
| C06 | C11 | sing | 1.51Å | 1.55Å | |
| C06 | C07 | sing | 1.53Å | 1.55Å | |
| C11 | N12 | sing | 1.35Å | 1.41Å | |
| C16 | O20 | doub | 1.21Å | 1.22Å | |
| C08 | C07 | sing | 1.53Å | 1.54Å | |
| C08 | C09 | sing | 1.53Å | 1.55Å | |
| C08 | C10 | sing | 1.53Å | 1.55Å | |
| N12 | C13 | sing | 1.47Å | 1.46Å | |
| C13 | C14 | sing | 1.53Å | 1.56Å | |
| C13 | C21 | sing | 1.53Å | 1.57Å | |
| C21 | O22 | sing | 1.43Å | 1.44Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C02 | H8 | sing | 1.09Å | 1.10Å | |
| C06 | H9 | sing | 1.09Å | 1.10Å | |
| C07 | H10 | sing | 1.09Å | 1.10Å | |
| C07 | H11 | sing | 1.09Å | 1.10Å | |
| C08 | H12 | sing | 1.09Å | 1.10Å | |
| C09 | H13 | sing | 1.09Å | 1.10Å | |
| C09 | H14 | sing | 1.09Å | 1.10Å | |
| C09 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C21 | H23 | sing | 1.09Å | 1.10Å | |
| C21 | S1 | sing | 1.81Å | 1.07Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H28 | sing | 1.09Å | 1.10Å | |
| C27 | H29 | sing | 1.09Å | 1.10Å | |
| C31 | H30 | sing | 1.09Å | 1.10Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| C32 | H33 | sing | 1.09Å | 1.10Å | |
| N05 | H34 | sing | 0.97Å | 1.00Å | |
| N12 | H35 | sing | 0.97Å | 1.00Å | |
| N17 | H36 | sing | 0.97Å | 1.00Å | |
| O22 | H37 | sing | 0.97Å | 0.95Å | |
| S1 | O1 | doub | 1.42Å | 19.94Å | |
| S1 | O2 | doub | 1.42Å | 19.94Å | |
| S1 | O3 | sing | 1.52Å | 19.94Å | |
| O3 | H24 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F30 | C28 | C27 | 112.8° | 109.5° |
| F30 | C28 | C31 | 111.7° | 109.5° |
| F30 | C28 | F29 | 99.2° | 109.5° |
| C28 | C27 | C26 | 111.6° | 109.5° |
| C27 | C28 | C31 | 111.6° | 109.4° |
| C27 | C28 | F29 | 110.8° | 109.5° |
| C28 | C27 | H28 | 108.9° | 109.4° |
| C28 | C27 | H29 | 109.0° | 109.4° |
| C27 | C26 | C25 | 112.8° | 109.5° |
| C27 | C26 | H26 | 108.6° | 109.5° |
| C27 | C26 | H27 | 108.6° | 109.5° |
| C26 | C27 | H28 | 108.9° | 109.5° |
| C26 | C27 | H29 | 108.9° | 109.5° |
| C31 | C28 | F29 | 110.0° | 109.5° |
| C28 | C31 | C32 | 111.6° | 109.5° |
| C28 | C31 | H30 | 108.9° | 109.4° |
| C28 | C31 | H31 | 108.9° | 109.5° |
| C31 | C32 | C25 | 113.0° | 109.4° |
| C32 | C31 | H30 | 108.9° | 109.4° |
| C32 | C31 | H31 | 108.9° | 109.5° |
| C31 | C32 | H32 | 108.6° | 109.5° |
| C31 | C32 | H33 | 108.6° | 109.5° |
| C26 | C25 | C32 | 110.4° | 109.5° |
| C26 | C25 | C02 | 111.4° | 109.5° |
| C26 | C25 | H25 | 108.7° | 109.5° |
| C25 | C26 | H26 | 108.7° | 109.5° |
| C25 | C26 | H27 | 108.6° | 109.5° |
| C32 | C25 | C02 | 109.0° | 109.4° |
| C32 | C25 | H25 | 108.7° | 109.4° |
| C25 | C32 | H32 | 108.6° | 109.5° |
| C25 | C32 | H33 | 108.6° | 109.5° |
| C25 | C02 | C01 | 112.4° | 109.4° |
| C25 | C02 | O03 | 109.2° | 109.5° |
| C25 | C02 | H8 | 109.0° | 109.5° |
| C02 | C25 | H25 | 108.5° | 109.5° |
| C01 | C02 | O03 | 105.7° | 109.5° |
| C02 | C01 | H5 | 109.5° | 109.5° |
| C02 | C01 | H6 | 109.5° | 109.4° |
| C02 | C01 | H7 | 109.5° | 109.5° |
| C01 | C02 | H8 | 109.5° | 109.4° |
| C02 | O03 | C04 | 118.3° | 117.0° |
| O03 | C02 | H8 | 111.0° | 109.5° |
| O03 | C04 | N05 | 119.7° | 120.0° |
| O03 | C04 | O24 | 119.6° | 120.0° |
| N05 | C04 | O24 | 120.6° | 120.0° |
| C04 | N05 | C06 | 118.5° | 120.0° |
| C04 | N05 | H34 | 120.7° | 120.0° |
| C19 | C18 | N17 | 104.8° | 105.5° |
| C18 | C19 | C15 | 107.6° | 101.8° |
| C19 | C18 | H19 | 110.6° | 110.2° |
| C19 | C18 | H20 | 110.6° | 110.3° |
| C18 | C19 | H21 | 109.9° | 111.0° |
| C18 | C19 | H22 | 109.9° | 111.0° |
| C18 | N17 | C16 | 111.1° | 111.3° |
| N17 | C18 | H19 | 110.6° | 110.3° |
| N17 | C18 | H20 | 110.6° | 110.3° |
| C18 | N17 | H36 | 124.5° | 124.4° |
| N05 | C06 | C11 | 112.1° | 109.5° |
| N05 | C06 | C07 | 109.8° | 109.5° |
| N05 | C06 | H9 | 109.7° | 109.5° |
| C06 | N05 | H34 | 120.7° | 120.0° |
| C19 | C15 | C16 | 103.8° | 104.2° |
| C19 | C15 | C14 | 110.1° | 110.5° |
| C19 | C15 | H18 | 110.1° | 110.6° |
| C15 | C19 | H21 | 110.0° | 111.0° |
| C15 | C19 | H22 | 109.9° | 111.0° |
| N17 | C16 | C15 | 110.7° | 110.1° |
| N17 | C16 | O20 | 123.9° | 124.9° |
| C16 | N17 | H36 | 124.4° | 124.3° |
| O23 | C11 | C06 | 120.4° | 120.0° |
| O23 | C11 | N12 | 118.7° | 120.0° |
| C16 | C15 | C14 | 112.0° | 110.5° |
| C15 | C16 | O20 | 125.4° | 125.0° |
| C16 | C15 | H18 | 110.5° | 110.5° |
| C15 | C14 | C13 | 111.7° | 109.5° |
| C15 | C14 | H16 | 108.9° | 109.5° |
| C15 | C14 | H17 | 108.9° | 109.4° |
| C14 | C15 | H18 | 110.2° | 110.4° |
| C11 | C06 | C07 | 108.0° | 109.4° |
| C06 | C11 | N12 | 120.9° | 120.0° |
| C11 | C06 | H9 | 108.7° | 109.4° |
| C06 | C07 | C08 | 114.3° | 109.4° |
| C07 | C06 | H9 | 108.6° | 109.5° |
| C06 | C07 | H10 | 108.3° | 109.5° |
| C06 | C07 | H11 | 108.3° | 109.5° |
| C11 | N12 | C13 | 123.7° | 120.0° |
| C11 | N12 | H35 | 118.1° | 120.0° |
| C07 | C08 | C09 | 112.0° | 109.4° |
| C07 | C08 | C10 | 112.6° | 109.5° |
| C08 | C07 | H10 | 108.3° | 109.5° |
| C08 | C07 | H11 | 108.2° | 109.4° |
| C07 | C08 | H12 | 107.3° | 109.5° |
| C09 | C08 | C10 | 110.0° | 109.5° |
| C09 | C08 | H12 | 107.3° | 109.5° |
| C08 | C09 | H13 | 109.5° | 109.5° |
| C08 | C09 | H14 | 109.4° | 109.5° |
| C08 | C09 | H15 | 109.5° | 109.5° |
| C08 | C10 | H1 | 109.5° | 109.5° |
| C08 | C10 | H2 | 109.4° | 109.5° |
| C08 | C10 | H3 | 109.5° | 109.5° |
| C10 | C08 | H12 | 107.3° | 109.5° |
| N12 | C13 | C14 | 109.1° | 109.5° |
| N12 | C13 | C21 | 108.3° | 109.4° |
| N12 | C13 | H4 | 110.1° | 109.4° |
| C13 | N12 | H35 | 118.2° | 120.0° |
| C14 | C13 | C21 | 111.9° | 109.5° |
| C14 | C13 | H4 | 108.8° | 109.5° |
| C13 | C14 | H16 | 108.9° | 109.5° |
| C13 | C14 | H17 | 108.9° | 109.5° |
| C13 | C21 | O22 | 108.5° | 109.4° |
| C21 | C13 | H4 | 108.7° | 109.5° |
| C13 | C21 | H23 | 106.3° | 109.5° |
| C13 | C21 | S1 | 109.8° | 109.4° |
| O22 | C21 | H23 | 107.9° | 109.5° |
| O22 | C21 | S1 | 109.8° | 109.5° |
| C21 | O22 | H37 | 109.5° | 113.9° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H1 | C10 | H3 | 109.5° | 109.4° |
| H2 | C10 | H3 | 109.5° | 109.5° |
| H5 | C01 | H6 | 109.5° | 109.5° |
| H5 | C01 | H7 | 109.5° | 109.5° |
| H6 | C01 | H7 | 109.5° | 109.5° |
| H10 | C07 | H11 | 109.4° | 109.6° |
| H13 | C09 | H14 | 109.5° | 109.4° |
| H13 | C09 | H15 | 109.5° | 109.5° |
| H14 | C09 | H15 | 109.5° | 109.5° |
| H16 | C14 | H17 | 109.5° | 109.4° |
| H19 | C18 | H20 | 109.5° | 110.3° |
| H21 | C19 | H22 | 109.5° | 110.9° |
| H23 | C21 | S1 | 114.3° | 109.5° |
| C21 | S1 | O1 | 63.7° | 110.5° |
| C21 | S1 | O2 | 63.7° | 110.6° |
| C21 | S1 | O3 | 63.7° | 104.5° |
| H26 | C26 | H27 | 109.4° | 109.4° |
| H28 | C27 | H29 | 109.5° | 109.5° |
| H30 | C31 | H31 | 109.4° | 109.5° |
| H32 | C32 | H33 | 109.4° | 109.4° |
| O1 | S1 | O2 | 0.0° | 121.0° |
| O1 | S1 | O3 | 0.0° | 104.3° |
| O2 | S1 | O3 | 0.0° | 104.3° |
| S1 | O3 | H24 | 90.0° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F30 | C28 | C27 | C31 | 126.8° | 120.0° |
| F30 | C28 | C27 | F29 | 110.2° | 120.0° |
| F30 | C28 | C27 | C26 | 179.1° | 180.0° |
| F30 | C28 | C31 | F29 | 109.1° | 120.0° |
| F30 | C28 | C31 | C32 | 179.1° | 179.9° |
| F30 | C28 | C27 | H28 | 60.6° | 60.0° |
| F30 | C28 | C27 | H29 | 58.8° | 60.0° |
| F30 | C28 | C31 | H30 | 58.8° | 60.0° |
| F30 | C28 | C31 | H31 | 60.6° | 60.0° |
| C28 | C27 | C26 | H28 | 120.3° | 120.0° |
| C28 | C27 | C26 | H29 | 120.3° | 120.0° |
| C27 | C28 | C31 | F29 | 123.5° | 119.9° |
| C27 | C28 | C31 | C32 | 53.5° | 60.0° |
| C28 | C27 | C26 | C25 | 54.7° | 60.0° |
| C28 | C27 | C26 | H26 | 175.3° | 60.0° |
| C28 | C27 | C26 | H27 | 65.8° | 180.0° |
| C28 | C27 | H28 | H29 | 119.1° | 120.0° |
| C27 | C28 | C31 | H30 | 173.8° | 180.0° |
| C27 | C28 | C31 | H31 | 66.8° | 60.1° |
| C26 | C27 | C28 | C31 | 54.1° | 60.0° |
| C26 | C27 | C28 | F29 | 68.9° | 60.0° |
| C27 | C26 | C25 | H26 | 120.5° | 120.0° |
| C27 | C26 | C25 | H27 | 120.5° | 120.0° |
| C27 | C26 | C25 | C32 | 53.3° | 60.0° |
| C27 | C26 | C25 | C02 | 174.5° | 180.0° |
| C27 | C26 | C25 | H25 | 65.9° | 59.9° |
| C27 | C26 | H26 | H27 | 118.5° | 120.0° |
| C26 | C27 | H28 | H29 | 119.0° | 120.1° |
| C28 | C31 | C32 | H30 | 120.4° | 120.0° |
| C28 | C31 | C32 | H31 | 120.3° | 120.1° |
| C28 | C31 | C32 | C25 | 53.4° | 60.0° |
| C31 | C28 | C27 | H28 | 66.2° | 180.0° |
| C31 | C28 | C27 | H29 | 174.5° | 60.0° |
| C28 | C31 | H30 | H31 | 119.0° | 120.0° |
| C28 | C31 | C32 | H32 | 67.1° | 180.0° |
| C28 | C31 | C32 | H33 | 174.0° | 60.0° |
| F29 | C28 | C31 | C32 | 70.0° | 60.0° |
| F29 | C28 | C27 | H28 | 170.8° | 60.0° |
| F29 | C28 | C27 | H29 | 51.4° | 180.0° |
| F29 | C28 | C31 | H30 | 50.3° | 60.0° |
| F29 | C28 | C31 | H31 | 169.7° | 180.0° |
| C31 | C32 | C25 | C26 | 52.7° | 60.0° |
| C31 | C32 | C25 | H32 | 120.5° | 120.0° |
| C31 | C32 | C25 | H33 | 120.6° | 120.0° |
| C31 | C32 | C25 | C02 | 175.4° | 180.0° |
| C31 | C32 | C25 | H25 | 66.5° | 60.0° |
| C32 | C31 | H30 | H31 | 119.0° | 120.0° |
| C31 | C32 | H32 | H33 | 118.4° | 120.0° |
| C26 | C25 | C32 | C02 | 122.7° | 120.0° |
| C26 | C25 | C32 | H25 | 119.2° | 120.0° |
| C26 | C25 | C02 | H25 | 119.7° | 120.1° |
| C26 | C25 | C02 | C01 | 63.4° | 60.0° |
| C26 | C25 | C02 | O03 | 179.7° | 180.0° |
| C26 | C25 | C02 | H8 | 58.2° | 59.9° |
| C25 | C26 | H26 | H27 | 118.5° | 120.0° |
| C25 | C26 | C27 | H28 | 65.6° | 180.0° |
| C25 | C26 | C27 | H29 | 175.1° | 60.0° |
| C26 | C25 | C32 | H32 | 67.8° | 180.0° |
| C26 | C25 | C32 | H33 | 173.3° | 60.0° |
| C32 | C25 | C02 | H25 | 118.2° | 119.9° |
| C32 | C25 | C02 | C01 | 174.5° | 180.0° |
| C32 | C25 | C02 | O03 | 57.6° | 60.0° |
| C32 | C25 | C02 | H8 | 63.9° | 60.1° |
| C32 | C25 | C26 | H26 | 173.8° | 60.0° |
| C32 | C25 | C26 | H27 | 67.3° | 180.0° |
| C25 | C32 | C31 | H30 | 173.7° | 180.0° |
| C25 | C32 | C31 | H31 | 66.9° | 60.1° |
| C25 | C32 | H32 | H33 | 118.4° | 120.0° |
| C25 | C02 | C01 | O03 | 119.0° | 120.0° |
| C25 | C02 | C01 | H8 | 121.3° | 120.0° |
| C25 | C02 | O03 | H8 | 120.2° | 120.0° |
| C25 | C02 | O03 | C04 | 144.3° | 150.0° |
| C25 | C02 | C01 | H5 | 180.0° | 60.0° |
| C25 | C02 | C01 | H6 | 60.0° | 180.0° |
| C25 | C02 | C01 | H7 | 60.0° | 60.0° |
| C02 | C25 | C26 | H26 | 65.0° | 59.9° |
| C02 | C25 | C26 | H27 | 54.0° | 60.0° |
| C02 | C25 | C32 | H32 | 54.9° | 60.0° |
| C02 | C25 | C32 | H33 | 64.0° | 60.0° |
| C01 | C02 | O03 | H8 | 118.7° | 120.0° |
| C01 | C02 | O03 | C04 | 94.6° | 90.0° |
| C02 | C01 | H5 | H6 | 120.0° | 120.0° |
| C02 | C01 | H5 | H7 | 120.0° | 120.0° |
| C02 | C01 | H6 | H7 | 120.0° | 120.0° |
| C01 | C02 | C25 | H25 | 56.3° | 60.1° |
| C02 | O03 | C04 | N05 | 168.1° | 179.9° |
| C02 | O03 | C04 | O24 | 12.6° | 0.0° |
| O03 | C02 | C01 | H5 | 61.0° | 180.0° |
| O03 | C02 | C01 | H6 | 59.0° | 60.0° |
| O03 | C02 | C01 | H7 | 179.0° | 60.0° |
| O03 | C02 | C25 | H25 | 60.6° | 60.0° |
| O03 | C04 | N05 | O24 | 179.3° | 179.9° |
| O03 | C04 | N05 | C06 | 149.5° | 180.0° |
| C04 | O03 | C02 | H8 | 24.1° | 30.0° |
| O03 | C04 | N05 | H34 | 30.5° | 0.1° |
| C04 | N05 | C06 | H34 | 180.0° | 179.9° |
| C04 | N05 | C06 | C11 | 51.7° | 154.9° |
| C04 | N05 | C06 | C07 | 171.7° | 85.1° |
| C04 | N05 | C06 | H9 | 69.1° | 35.0° |
| O24 | C04 | N05 | C06 | 29.8° | 0.1° |
| O24 | C04 | N05 | H34 | 150.2° | 180.0° |
| C19 | C18 | N17 | H19 | 119.2° | 118.9° |
| C19 | C18 | N17 | H20 | 119.3° | 119.0° |
| C18 | C19 | C15 | H21 | 119.7° | 118.1° |
| C18 | C19 | C15 | H22 | 119.7° | 118.1° |
| C19 | C18 | N17 | C16 | 8.8° | 17.0° |
| C18 | C19 | C15 | C16 | 13.6° | 24.8° |
| C18 | C19 | C15 | C14 | 133.6° | 93.9° |
| C18 | C19 | C15 | H18 | 104.7° | 143.5° |
| C19 | C18 | H19 | H20 | 122.2° | 122.0° |
| C18 | C19 | H21 | H22 | 120.8° | 123.8° |
| C19 | C18 | N17 | H36 | 171.2° | 163.0° |
| N17 | C18 | C19 | C15 | 13.9° | 25.4° |
| C18 | N17 | C16 | H36 | 180.0° | 179.9° |
| C18 | N17 | C16 | C15 | 0.2° | 0.4° |
| C18 | N17 | C16 | O20 | 179.4° | 179.6° |
| N17 | C18 | H19 | H20 | 122.2° | 122.0° |
| N17 | C18 | C19 | H21 | 133.6° | 143.5° |
| N17 | C18 | C19 | H22 | 105.8° | 92.7° |
| N05 | C06 | C11 | O23 | 51.1° | 0.0° |
| N05 | C06 | C11 | C07 | 121.0° | 120.0° |
| N05 | C06 | C11 | H9 | 121.4° | 120.0° |
| N05 | C06 | C07 | H9 | 119.9° | 120.0° |
| N05 | C06 | C11 | N12 | 129.7° | 180.0° |
| N05 | C06 | C07 | C08 | 56.5° | 65.0° |
| N05 | C06 | C07 | H10 | 64.2° | 54.9° |
| N05 | C06 | C07 | H11 | 177.2° | 175.1° |
| C19 | C15 | C16 | N17 | 8.4° | 16.2° |
| C19 | C15 | C16 | C14 | 118.7° | 118.7° |
| C19 | C15 | C16 | H18 | 118.0° | 118.8° |
| C19 | C15 | C14 | H18 | 121.6° | 122.7° |
| C19 | C15 | C16 | O20 | 171.9° | 163.7° |
| C19 | C15 | C14 | C13 | 70.1° | 178.7° |
| C19 | C15 | C14 | H16 | 50.2° | 61.2° |
| C19 | C15 | C14 | H17 | 169.5° | 58.7° |
| C15 | C19 | C18 | H19 | 133.1° | 93.6° |
| C15 | C19 | C18 | H20 | 105.4° | 144.4° |
| C15 | C19 | H21 | H22 | 120.9° | 123.8° |
| N17 | C16 | C15 | O20 | 179.6° | 180.0° |
| N17 | C16 | C15 | C14 | 127.2° | 102.5° |
| N17 | C16 | C15 | H18 | 109.6° | 135.1° |
| C16 | N17 | C18 | H19 | 128.0° | 101.9° |
| C16 | N17 | C18 | H20 | 110.4° | 136.0° |
| O23 | C11 | C06 | N12 | 179.2° | 179.9° |
| O23 | C11 | C06 | C07 | 70.0° | 120.0° |
| O23 | C11 | N12 | C13 | 0.3° | 0.1° |
| O23 | C11 | C06 | H9 | 172.5° | 120.0° |
| O23 | C11 | N12 | H35 | 179.7° | 180.0° |
| C16 | C15 | C14 | H18 | 123.5° | 122.5° |
| C16 | C15 | C14 | C13 | 175.0° | 66.5° |
| C16 | C15 | C14 | H16 | 64.7° | 53.6° |
| C16 | C15 | C14 | H17 | 54.6° | 173.5° |
| C16 | C15 | C19 | H21 | 133.3° | 142.9° |
| C16 | C15 | C19 | H22 | 106.1° | 93.3° |
| C15 | C16 | N17 | H36 | 179.8° | 179.6° |
| C14 | C15 | C16 | O20 | 53.2° | 77.6° |
| C15 | C14 | C13 | N12 | 66.9° | 67.8° |
| C15 | C14 | C13 | H16 | 120.3° | 120.0° |
| C15 | C14 | C13 | H17 | 120.3° | 120.0° |
| C15 | C14 | C13 | C21 | 173.3° | 172.2° |
| C15 | C14 | C13 | H4 | 53.2° | 52.2° |
| C15 | C14 | H16 | H17 | 118.9° | 120.0° |
| C14 | C15 | C19 | H21 | 106.7° | 24.2° |
| C14 | C15 | C19 | H22 | 13.9° | 148.0° |
| C11 | C06 | C07 | H9 | 117.6° | 120.0° |
| C11 | C06 | C07 | C08 | 178.9° | 175.0° |
| C06 | C11 | N12 | C13 | 179.6° | 180.0° |
| C11 | C06 | C07 | H10 | 58.2° | 65.0° |
| C11 | C06 | C07 | H11 | 60.4° | 55.1° |
| C11 | C06 | N05 | H34 | 128.3° | 25.0° |
| C06 | C11 | N12 | H35 | 0.5° | 0.0° |
| C07 | C06 | C11 | N12 | 109.2° | 60.0° |
| C06 | C07 | C08 | H10 | 120.7° | 120.0° |
| C06 | C07 | C08 | H11 | 120.7° | 120.0° |
| C06 | C07 | C08 | C09 | 178.2° | 175.0° |
| C06 | C07 | C08 | C10 | 53.6° | 65.0° |
| C06 | C07 | H10 | H11 | 117.8° | 120.1° |
| C06 | C07 | C08 | H12 | 64.3° | 55.0° |
| C07 | C06 | N05 | H34 | 8.3° | 95.0° |
| C11 | N12 | C13 | H35 | 180.0° | 179.9° |
| C11 | N12 | C13 | C14 | 123.7° | 155.0° |
| C11 | N12 | C13 | C21 | 114.3° | 85.0° |
| C11 | N12 | C13 | H4 | 4.4° | 34.9° |
| N12 | C11 | C06 | H9 | 8.3° | 60.0° |
| O20 | C16 | C15 | H18 | 70.1° | 44.9° |
| O20 | C16 | N17 | H36 | 0.6° | 0.3° |
| C07 | C08 | C09 | C10 | 126.1° | 120.0° |
| C07 | C08 | C09 | H12 | 117.5° | 120.0° |
| C07 | C08 | C10 | H12 | 117.9° | 120.0° |
| C07 | C08 | C10 | H1 | 180.0° | 60.0° |
| C07 | C08 | C10 | H2 | 60.0° | 179.9° |
| C07 | C08 | C10 | H3 | 60.0° | 60.0° |
| C08 | C07 | C06 | H9 | 63.4° | 55.0° |
| C08 | C07 | H10 | H11 | 117.8° | 120.0° |
| C07 | C08 | C09 | H13 | 180.0° | 60.0° |
| C07 | C08 | C09 | H14 | 60.0° | 180.0° |
| C07 | C08 | C09 | H15 | 60.0° | 60.0° |
| C09 | C08 | C10 | H12 | 116.4° | 120.0° |
| C09 | C08 | C10 | H1 | 54.3° | 180.0° |
| C09 | C08 | C10 | H2 | 65.7° | 60.0° |
| C09 | C08 | C10 | H3 | 174.3° | 60.0° |
| C09 | C08 | C07 | H10 | 61.1° | 55.1° |
| C09 | C08 | C07 | H11 | 57.5° | 65.0° |
| C08 | C09 | H13 | H14 | 120.0° | 120.0° |
| C08 | C09 | H13 | H15 | 120.0° | 120.0° |
| C08 | C09 | H14 | H15 | 120.0° | 120.0° |
| C08 | C10 | H1 | H2 | 120.0° | 120.0° |
| C08 | C10 | H1 | H3 | 120.0° | 120.0° |
| C08 | C10 | H2 | H3 | 120.0° | 120.0° |
| C10 | C08 | C07 | H10 | 174.3° | 175.0° |
| C10 | C08 | C07 | H11 | 67.2° | 55.0° |
| C10 | C08 | C09 | H13 | 54.0° | 60.0° |
| C10 | C08 | C09 | H14 | 173.9° | 60.0° |
| C10 | C08 | C09 | H15 | 66.0° | 180.0° |
| N12 | C13 | C14 | C21 | 119.8° | 120.0° |
| N12 | C13 | C14 | H4 | 120.1° | 120.0° |
| N12 | C13 | C21 | H4 | 119.6° | 119.9° |
| N12 | C13 | C21 | O22 | 178.7° | 175.0° |
| N12 | C13 | C14 | H16 | 172.7° | 52.2° |
| N12 | C13 | C14 | H17 | 53.4° | 172.2° |
| N12 | C13 | C21 | H23 | 62.9° | 65.0° |
| N12 | C13 | C21 | S1 | 61.2° | 55.0° |
| C14 | C13 | C21 | H4 | 120.1° | 120.1° |
| C14 | C13 | C21 | O22 | 61.0° | 55.0° |
| C13 | C14 | H16 | H17 | 119.0° | 120.0° |
| C13 | C14 | C15 | H18 | 51.5° | 56.1° |
| C14 | C13 | C21 | H23 | 176.8° | 175.0° |
| C14 | C13 | C21 | S1 | 59.0° | 65.0° |
| C14 | C13 | N12 | H35 | 56.3° | 25.0° |
| C13 | C21 | O22 | H23 | 114.8° | 120.0° |
| C13 | C21 | O22 | S1 | 120.0° | 120.0° |
| C21 | C13 | C14 | H16 | 53.0° | 67.7° |
| C21 | C13 | C14 | H17 | 66.4° | 52.2° |
| C13 | C21 | H23 | S1 | 121.3° | 120.0° |
| C21 | C13 | N12 | H35 | 65.8° | 95.0° |
| C13 | C21 | O22 | H37 | 180.0° | 60.0° |
| C13 | C21 | S1 | O1 | 80.5° | 167.4° |
| C13 | C21 | S1 | O2 | 80.5° | 55.9° |
| C13 | C21 | S1 | O3 | 80.5° | 55.8° |
| O22 | C21 | C13 | H4 | 59.1° | 65.1° |
| O22 | C21 | H23 | S1 | 122.5° | 120.0° |
| O22 | C21 | S1 | O1 | 38.7° | 72.7° |
| O22 | C21 | S1 | O2 | 38.7° | 64.1° |
| O22 | C21 | S1 | O3 | 38.7° | 175.7° |
| H1 | C10 | H2 | H3 | 120.0° | 120.0° |
| H1 | C10 | C08 | H12 | 62.1° | 60.0° |
| H2 | C10 | C08 | H12 | 177.8° | 60.0° |
| H3 | C10 | C08 | H12 | 57.9° | 180.0° |
| H4 | C13 | C14 | H16 | 67.1° | 172.2° |
| H4 | C13 | C14 | H17 | 173.5° | 67.8° |
| H4 | C13 | C21 | H23 | 56.7° | 54.9° |
| H4 | C13 | C21 | S1 | 179.2° | 174.9° |
| H4 | C13 | N12 | H35 | 175.6° | 145.0° |
| H5 | C01 | H6 | H7 | 120.0° | 120.0° |
| H5 | C01 | C02 | H8 | 58.7° | 60.0° |
| H6 | C01 | C02 | H8 | 178.7° | 60.0° |
| H7 | C01 | C02 | H8 | 61.3° | 180.0° |
| H8 | C02 | C25 | H25 | 177.9° | 180.0° |
| H9 | C06 | C07 | H10 | 175.8° | 175.0° |
| H9 | C06 | C07 | H11 | 57.3° | 64.9° |
| H9 | C06 | N05 | H34 | 110.9° | 145.0° |
| H10 | C07 | C08 | H12 | 56.4° | 65.0° |
| H11 | C07 | C08 | H12 | 175.0° | 175.0° |
| H12 | C08 | C09 | H13 | 62.4° | 180.0° |
| H12 | C08 | C09 | H14 | 57.5° | 60.0° |
| H12 | C08 | C09 | H15 | 177.6° | 60.0° |
| H13 | C09 | H14 | H15 | 120.0° | 120.0° |
| H16 | C14 | C15 | H18 | 171.9° | 176.1° |
| H17 | C14 | C15 | H18 | 68.9° | 63.9° |
| H18 | C15 | C19 | H21 | 15.0° | 98.3° |
| H18 | C15 | C19 | H22 | 135.6° | 25.4° |
| H19 | C18 | C19 | H21 | 107.2° | 24.5° |
| H19 | C18 | C19 | H22 | 13.4° | 148.3° |
| H19 | C18 | N17 | H36 | 52.0° | 78.0° |
| H20 | C18 | C19 | H21 | 14.3° | 97.4° |
| H20 | C18 | C19 | H22 | 134.9° | 26.3° |
| H20 | C18 | N17 | H36 | 69.6° | 44.0° |
| H23 | C21 | O22 | H37 | 65.2° | 60.0° |
| H23 | C21 | S1 | O1 | 160.1° | 47.4° |
| H23 | C21 | S1 | O2 | 160.1° | 175.9° |
| H23 | C21 | S1 | O3 | 160.1° | 64.2° |
| S1 | C21 | O22 | H37 | 60.0° | 180.0° |
| C21 | S1 | O1 | O2 | 90.0° | 131.5° |
| C21 | S1 | O1 | O3 | 90.0° | 111.7° |
| C21 | S1 | O2 | O3 | 90.0° | 111.8° |
| C21 | S1 | O3 | H24 | 90.0° | 179.9° |
| H25 | C25 | C26 | H26 | 54.6° | 180.0° |
| H25 | C25 | C26 | H27 | 173.6° | 60.1° |
| H25 | C25 | C32 | H32 | 173.0° | 60.0° |
| H25 | C25 | C32 | H33 | 54.1° | 180.0° |
| H26 | C26 | C27 | H28 | 54.9° | 59.9° |
| H26 | C26 | C27 | H29 | 64.4° | 180.0° |
| H27 | C26 | C27 | H28 | 173.9° | 60.0° |
| H27 | C26 | C27 | H29 | 54.6° | 60.0° |
| H30 | C31 | C32 | H32 | 53.2° | 60.0° |
| H30 | C31 | C32 | H33 | 65.7° | 60.0° |
| H31 | C31 | C32 | H32 | 172.5° | 60.0° |
| H31 | C31 | C32 | H33 | 53.6° | 180.0° |
| O1 | S1 | O2 | O3 | 90.0° | 116.7° |
| O1 | S1 | O3 | H24 | 90.0° | 63.9° |
| O2 | S1 | O3 | H24 | 90.0° | 64.0° |
