Y8S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | C24 | sing | 1.52Å | 1.53Å | |
| C23 | C22 | sing | 1.53Å | 1.55Å | |
| C30 | C24 | sing | 1.52Å | 1.55Å | |
| C30 | C29 | sing | 1.51Å | 1.51Å | |
| O01 | C02 | doub | 1.21Å | 1.20Å | |
| C24 | C25 | sing | 1.53Å | 1.53Å | |
| C22 | C21 | sing | 1.53Å | 1.54Å | |
| C22 | C27 | sing | 1.53Å | 1.51Å | |
| C02 | N03 | sing | 1.34Å | 1.40Å | |
| C02 | C06 | sing | 1.51Å | 1.53Å | |
| C29 | C28 | doub | 1.29Å | 1.33Å | |
| N03 | C04 | sing | 1.47Å | 1.45Å | |
| C21 | O20 | sing | 1.45Å | 1.43Å | |
| C27 | C26 | sing | 1.54Å | 1.53Å | |
| O31 | C19 | doub | 1.21Å | 1.21Å | |
| C25 | C26 | sing | 1.53Å | 1.51Å | |
| C28 | C26 | sing | 1.51Å | 1.47Å | |
| O20 | C19 | sing | 1.35Å | 1.37Å | |
| C06 | C07 | sing | 1.53Å | 1.54Å | |
| C06 | C05 | sing | 1.55Å | 1.54Å | |
| C19 | N18 | sing | 1.35Å | 1.34Å | |
| C04 | C05 | sing | 1.54Å | 1.54Å | |
| C17 | C15 | sing | 1.53Å | 1.52Å | |
| C07 | C08 | sing | 1.53Å | 1.58Å | |
| N18 | C13 | sing | 1.46Å | 1.47Å | |
| C13 | C12 | sing | 1.51Å | 1.56Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| N11 | C12 | sing | 1.35Å | 1.42Å | |
| N11 | C08 | sing | 1.47Å | 1.48Å | |
| C12 | O32 | doub | 1.21Å | 1.20Å | |
| C15 | C14 | sing | 1.53Å | 1.51Å | |
| C15 | C16 | sing | 1.53Å | 1.54Å | |
| C08 | C09 | sing | 1.53Å | 1.53Å | |
| C09 | O10 | sing | 1.43Å | 1.39Å | |
| N11 | H1 | sing | 0.97Å | 1.00Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| N18 | H4 | sing | 0.97Å | 1.00Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C23 | H8 | sing | 1.09Å | 1.10Å | |
| C23 | H9 | sing | 1.09Å | 1.10Å | |
| C24 | H10 | sing | 1.09Å | 1.10Å | |
| C25 | H11 | sing | 1.09Å | 1.10Å | |
| C25 | H12 | sing | 1.09Å | 1.10Å | |
| C26 | H13 | sing | 1.09Å | 1.10Å | |
| C27 | H14 | sing | 1.09Å | 1.10Å | |
| C27 | H15 | sing | 1.09Å | 1.10Å | |
| C04 | H16 | sing | 1.09Å | 1.10Å | |
| C05 | H17 | sing | 1.09Å | 1.10Å | |
| C05 | H18 | sing | 1.09Å | 1.10Å | |
| C06 | H19 | sing | 1.09Å | 1.10Å | |
| C07 | H20 | sing | 1.09Å | 1.10Å | |
| C07 | H21 | sing | 1.09Å | 1.10Å | |
| C08 | H22 | sing | 1.09Å | 1.10Å | |
| C09 | S1 | sing | 1.81Å | 1.07Å | |
| C09 | H24 | sing | 1.09Å | 1.10Å | |
| C13 | H25 | sing | 1.09Å | 1.10Å | |
| C15 | H26 | sing | 1.09Å | 1.10Å | |
| C16 | H27 | sing | 1.09Å | 1.10Å | |
| C16 | H28 | sing | 1.09Å | 1.10Å | |
| C16 | H29 | sing | 1.09Å | 1.10Å | |
| C17 | H30 | sing | 1.09Å | 1.10Å | |
| C17 | H31 | sing | 1.09Å | 1.10Å | |
| C17 | H32 | sing | 1.09Å | 1.10Å | |
| C28 | H33 | sing | 1.08Å | 1.08Å | |
| C29 | H34 | sing | 1.08Å | 1.08Å | |
| C30 | H35 | sing | 1.09Å | 1.10Å | |
| C30 | H36 | sing | 1.09Å | 1.10Å | |
| O10 | H37 | sing | 0.97Å | 0.95Å | |
| S1 | O1 | doub | 1.42Å | 34.11Å | |
| S1 | O2 | doub | 1.42Å | 34.11Å | |
| S1 | O3 | sing | 1.52Å | 34.11Å | |
| C04 | H23 | sing | 1.09Å | 1.10Å | |
| N03 | H38 | sing | 0.97Å | 1.00Å | |
| O3 | H39 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | C23 | C22 | 115.2° | 111.1° |
| C23 | C24 | C30 | 110.9° | 111.8° |
| C23 | C24 | C25 | 111.3° | 111.0° |
| C24 | C23 | H8 | 108.0° | 109.1° |
| C24 | C23 | H9 | 108.0° | 109.2° |
| C23 | C24 | H10 | 108.0° | 108.2° |
| C23 | C22 | C21 | 114.8° | 109.5° |
| C23 | C22 | C27 | 106.1° | 109.5° |
| C23 | C22 | H7 | 107.9° | 109.5° |
| C22 | C23 | H8 | 108.1° | 109.2° |
| C22 | C23 | H9 | 108.0° | 109.2° |
| C24 | C30 | C29 | 113.1° | 111.6° |
| C30 | C24 | C25 | 110.5° | 109.8° |
| C30 | C24 | H10 | 107.8° | 107.7° |
| C24 | C30 | H35 | 108.6° | 109.1° |
| C24 | C30 | H36 | 108.6° | 109.1° |
| C30 | C29 | C28 | 123.5° | 124.5° |
| C30 | C29 | H34 | 118.3° | 117.9° |
| C29 | C30 | H35 | 108.6° | 109.7° |
| C29 | C30 | H36 | 108.6° | 108.2° |
| O01 | C02 | N03 | 124.2° | 124.9° |
| O01 | C02 | C06 | 127.8° | 125.0° |
| C24 | C25 | C26 | 106.3° | 108.4° |
| C25 | C24 | H10 | 108.1° | 108.2° |
| C24 | C25 | H11 | 110.2° | 109.6° |
| C24 | C25 | H12 | 110.3° | 109.6° |
| C21 | C22 | C27 | 111.4° | 109.5° |
| C22 | C21 | O20 | 115.9° | 109.5° |
| C22 | C21 | H5 | 107.9° | 109.4° |
| C22 | C21 | H6 | 107.8° | 109.5° |
| C21 | C22 | H7 | 108.0° | 109.4° |
| C22 | C27 | C26 | 115.6° | 107.9° |
| C27 | C22 | H7 | 108.4° | 109.4° |
| C22 | C27 | H14 | 107.9° | 109.7° |
| C22 | C27 | H15 | 107.9° | 109.8° |
| N03 | C02 | C06 | 108.1° | 110.1° |
| C02 | N03 | C04 | 114.9° | 111.3° |
| C02 | N03 | H38 | 122.6° | 124.3° |
| C02 | C06 | C07 | 113.2° | 110.5° |
| C02 | C06 | C05 | 104.4° | 104.2° |
| C02 | C06 | H19 | 109.0° | 110.5° |
| C29 | C28 | C26 | 118.6° | 123.3° |
| C29 | C28 | H33 | 120.7° | 118.3° |
| C28 | C29 | H34 | 118.3° | 117.6° |
| N03 | C04 | C05 | 103.9° | 105.4° |
| N03 | C04 | H16 | 110.8° | 110.3° |
| N03 | C04 | H23 | 110.9° | 110.3° |
| C04 | N03 | H38 | 122.5° | 124.3° |
| C21 | O20 | C19 | 119.3° | 117.0° |
| O20 | C21 | H5 | 107.8° | 109.5° |
| O20 | C21 | H6 | 107.9° | 109.5° |
| C27 | C26 | C25 | 113.2° | 108.0° |
| C27 | C26 | C28 | 109.2° | 108.1° |
| C27 | C26 | H13 | 110.1° | 110.5° |
| C26 | C27 | H14 | 107.9° | 109.7° |
| C26 | C27 | H15 | 107.9° | 109.8° |
| O31 | C19 | O20 | 120.6° | 120.0° |
| O31 | C19 | N18 | 122.1° | 120.0° |
| C25 | C26 | C28 | 102.9° | 109.1° |
| C26 | C25 | H11 | 110.3° | 109.7° |
| C26 | C25 | H12 | 110.3° | 109.7° |
| C25 | C26 | H13 | 110.3° | 110.5° |
| C28 | C26 | H13 | 110.9° | 110.5° |
| C26 | C28 | H33 | 120.7° | 118.4° |
| O20 | C19 | N18 | 117.4° | 120.0° |
| C07 | C06 | C05 | 112.4° | 110.5° |
| C06 | C07 | C08 | 113.8° | 109.5° |
| C07 | C06 | H19 | 108.9° | 110.4° |
| C06 | C07 | H20 | 108.4° | 109.4° |
| C06 | C07 | H21 | 108.4° | 109.4° |
| C06 | C05 | C04 | 107.6° | 101.8° |
| C06 | C05 | H17 | 109.9° | 111.0° |
| C06 | C05 | H18 | 109.9° | 111.0° |
| C05 | C06 | H19 | 108.8° | 110.6° |
| C19 | N18 | C13 | 121.0° | 120.0° |
| C19 | N18 | H4 | 119.5° | 120.0° |
| C05 | C04 | H16 | 110.8° | 110.2° |
| C04 | C05 | H17 | 109.9° | 111.0° |
| C04 | C05 | H18 | 109.9° | 110.9° |
| C05 | C04 | H23 | 110.8° | 110.3° |
| C17 | C15 | C14 | 111.5° | 109.4° |
| C17 | C15 | C16 | 109.4° | 109.5° |
| C17 | C15 | H26 | 108.1° | 109.4° |
| C15 | C17 | H30 | 109.5° | 109.5° |
| C15 | C17 | H31 | 109.5° | 109.4° |
| C15 | C17 | H32 | 109.4° | 109.4° |
| C07 | C08 | N11 | 111.7° | 109.4° |
| C07 | C08 | C09 | 107.0° | 109.5° |
| C08 | C07 | H20 | 108.4° | 109.5° |
| C08 | C07 | H21 | 108.4° | 109.5° |
| C07 | C08 | H22 | 108.8° | 109.5° |
| N18 | C13 | C12 | 110.6° | 109.4° |
| N18 | C13 | C14 | 110.0° | 109.5° |
| C13 | N18 | H4 | 119.5° | 120.1° |
| N18 | C13 | H25 | 109.0° | 109.5° |
| C12 | C13 | C14 | 110.8° | 109.4° |
| C13 | C12 | N11 | 119.0° | 120.0° |
| C13 | C12 | O32 | 119.6° | 120.0° |
| C12 | C13 | H25 | 107.8° | 109.5° |
| C13 | C14 | C15 | 113.2° | 109.4° |
| C13 | C14 | H2 | 108.5° | 109.5° |
| C13 | C14 | H3 | 108.5° | 109.5° |
| C14 | C13 | H25 | 108.4° | 109.5° |
| C12 | N11 | C08 | 121.6° | 120.0° |
| N11 | C12 | O32 | 121.4° | 120.0° |
| C12 | N11 | H1 | 119.2° | 120.0° |
| N11 | C08 | C09 | 109.9° | 109.5° |
| C08 | N11 | H1 | 119.2° | 120.0° |
| N11 | C08 | H22 | 110.0° | 109.5° |
| C14 | C15 | C16 | 111.5° | 109.5° |
| C15 | C14 | H2 | 108.6° | 109.5° |
| C15 | C14 | H3 | 108.5° | 109.5° |
| C14 | C15 | H26 | 108.3° | 109.5° |
| C16 | C15 | H26 | 107.9° | 109.5° |
| C15 | C16 | H27 | 109.5° | 109.5° |
| C15 | C16 | H28 | 109.4° | 109.4° |
| C15 | C16 | H29 | 109.5° | 109.4° |
| C08 | C09 | O10 | 104.9° | 109.5° |
| C09 | C08 | H22 | 109.3° | 109.5° |
| C08 | C09 | S1 | 111.1° | 109.4° |
| C08 | C09 | H24 | 106.6° | 109.5° |
| O10 | C09 | S1 | 111.1° | 109.5° |
| O10 | C09 | H24 | 108.5° | 109.5° |
| C09 | O10 | H37 | 109.5° | 114.0° |
| H2 | C14 | H3 | 109.5° | 109.5° |
| H5 | C21 | H6 | 109.5° | 109.5° |
| H8 | C23 | H9 | 109.5° | 109.1° |
| H11 | C25 | H12 | 109.5° | 109.7° |
| H14 | C27 | H15 | 109.5° | 109.8° |
| H16 | C04 | H23 | 109.5° | 110.3° |
| H17 | C05 | H18 | 109.5° | 110.8° |
| H20 | C07 | H21 | 109.5° | 109.5° |
| S1 | C09 | H24 | 114.2° | 109.4° |
| C09 | S1 | O1 | 134.3° | 110.5° |
| C09 | S1 | O2 | 134.3° | 110.5° |
| C09 | S1 | O3 | 134.3° | 104.5° |
| H27 | C16 | H28 | 109.4° | 109.5° |
| H27 | C16 | H29 | 109.5° | 109.5° |
| H28 | C16 | H29 | 109.5° | 109.5° |
| H30 | C17 | H31 | 109.5° | 109.5° |
| H30 | C17 | H32 | 109.5° | 109.5° |
| H31 | C17 | H32 | 109.5° | 109.4° |
| H35 | C30 | H36 | 109.4° | 109.0° |
| O1 | S1 | O2 | 0.0° | 121.0° |
| O1 | S1 | O3 | 0.0° | 104.3° |
| O2 | S1 | O3 | 0.0° | 104.3° |
| S1 | O3 | H39 | 90.0° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C24 | C23 | C22 | H8 | 120.9° | 120.4° |
| C24 | C23 | C22 | H9 | 120.8° | 120.4° |
| C23 | C24 | C30 | C25 | 124.0° | 123.7° |
| C23 | C24 | C30 | H10 | 118.1° | 118.7° |
| C23 | C24 | C30 | C29 | 109.3° | 81.7° |
| C23 | C24 | C25 | H10 | 118.5° | 118.6° |
| C24 | C23 | C22 | C21 | 89.4° | 176.9° |
| C24 | C23 | C22 | C27 | 34.1° | 56.9° |
| C23 | C24 | C25 | C26 | 65.9° | 58.6° |
| C24 | C23 | C22 | H7 | 150.1° | 63.1° |
| C24 | C23 | H8 | H9 | 117.4° | 119.2° |
| C23 | C24 | C25 | H11 | 174.6° | 178.4° |
| C23 | C24 | C25 | H12 | 53.6° | 61.1° |
| C23 | C24 | C30 | H35 | 11.2° | 39.7° |
| C23 | C24 | C30 | H36 | 130.1° | 158.7° |
| C22 | C23 | C24 | C30 | 97.8° | 67.4° |
| C22 | C23 | C24 | C25 | 25.8° | 55.6° |
| C23 | C22 | C21 | C27 | 120.7° | 120.1° |
| C23 | C22 | C21 | H7 | 120.4° | 120.0° |
| C23 | C22 | C27 | H7 | 115.7° | 120.0° |
| C23 | C22 | C21 | O20 | 176.6° | 175.0° |
| C23 | C22 | C27 | C26 | 58.5° | 61.4° |
| C23 | C22 | C21 | H5 | 55.7° | 65.0° |
| C23 | C22 | C21 | H6 | 62.4° | 55.0° |
| C22 | C23 | H8 | H9 | 117.4° | 119.3° |
| C22 | C23 | C24 | H10 | 144.3° | 174.2° |
| C23 | C22 | C27 | H14 | 179.4° | 58.1° |
| C23 | C22 | C27 | H15 | 62.3° | 178.9° |
| C24 | C30 | C29 | H35 | 120.6° | 121.1° |
| C24 | C30 | C29 | H36 | 120.5° | 120.0° |
| C30 | C24 | C25 | H10 | 117.7° | 117.3° |
| C24 | C30 | C29 | C28 | 11.8° | 9.9° |
| C30 | C24 | C25 | C26 | 57.9° | 65.6° |
| C30 | C24 | C23 | H8 | 141.4° | 53.0° |
| C30 | C24 | C23 | H9 | 23.0° | 172.2° |
| C30 | C24 | C25 | H11 | 61.6° | 54.2° |
| C30 | C24 | C25 | H12 | 177.4° | 174.7° |
| C24 | C30 | C29 | H34 | 168.2° | 169.1° |
| C24 | C30 | H35 | H36 | 118.3° | 119.0° |
| C29 | C30 | C24 | C25 | 14.6° | 42.0° |
| C30 | C29 | C28 | H34 | 180.0° | 178.9° |
| C30 | C29 | C28 | C26 | 7.7° | 0.1° |
| C29 | C30 | C24 | H10 | 132.6° | 159.6° |
| C30 | C29 | C28 | H33 | 172.3° | 179.9° |
| C29 | C30 | H35 | H36 | 118.3° | 118.4° |
| O01 | C02 | N03 | C06 | 179.8° | 179.7° |
| O01 | C02 | N03 | C04 | 179.6° | 179.9° |
| O01 | C02 | C06 | C07 | 51.3° | 77.9° |
| O01 | C02 | C06 | C05 | 173.9° | 163.4° |
| O01 | C02 | C06 | H19 | 70.0° | 44.6° |
| O01 | C02 | N03 | H38 | 0.4° | 0.1° |
| C24 | C25 | C26 | C27 | 42.6° | 63.3° |
| C24 | C25 | C26 | H11 | 119.5° | 119.7° |
| C24 | C25 | C26 | H12 | 119.5° | 119.7° |
| C24 | C25 | C26 | C28 | 75.2° | 54.1° |
| C25 | C24 | C23 | H8 | 95.1° | 176.0° |
| C25 | C24 | C23 | H9 | 146.6° | 64.8° |
| C24 | C25 | H11 | H12 | 121.5° | 120.5° |
| C24 | C25 | C26 | H13 | 166.5° | 175.7° |
| C25 | C24 | C30 | H35 | 135.2° | 163.4° |
| C25 | C24 | C30 | H36 | 105.9° | 77.6° |
| C21 | C22 | C27 | H7 | 118.7° | 119.9° |
| C22 | C21 | O20 | H5 | 120.9° | 119.9° |
| C22 | C21 | O20 | H6 | 120.9° | 120.0° |
| C21 | C22 | C27 | C26 | 67.1° | 178.5° |
| C22 | C21 | O20 | C19 | 133.8° | 180.0° |
| C22 | C21 | H5 | H6 | 117.1° | 120.0° |
| C21 | C22 | C23 | H8 | 31.5° | 62.7° |
| C21 | C22 | C23 | H9 | 149.8° | 56.5° |
| C21 | C22 | C27 | H14 | 53.8° | 62.0° |
| C21 | C22 | C27 | H15 | 172.0° | 58.8° |
| C27 | C22 | C21 | O20 | 56.0° | 64.9° |
| C22 | C27 | C26 | H14 | 120.9° | 119.5° |
| C22 | C27 | C26 | H15 | 120.9° | 119.7° |
| C22 | C27 | C26 | C25 | 19.4° | 65.1° |
| C22 | C27 | C26 | C28 | 133.4° | 52.9° |
| C27 | C22 | C21 | H5 | 65.0° | 55.1° |
| C27 | C22 | C21 | H6 | 176.9° | 175.0° |
| C27 | C22 | C23 | H8 | 155.0° | 177.2° |
| C27 | C22 | C23 | H9 | 86.7° | 63.6° |
| C22 | C27 | C26 | H13 | 104.6° | 173.9° |
| C22 | C27 | H14 | H15 | 117.2° | 120.8° |
| C02 | N03 | C04 | H38 | 180.0° | 180.0° |
| N03 | C02 | C06 | C07 | 128.9° | 102.5° |
| N03 | C02 | C06 | C05 | 6.3° | 16.2° |
| C02 | N03 | C04 | C05 | 6.7° | 17.1° |
| C02 | N03 | C04 | H16 | 112.4° | 101.9° |
| N03 | C02 | C06 | H19 | 109.8° | 135.0° |
| C02 | N03 | C04 | H23 | 125.8° | 136.1° |
| C06 | C02 | N03 | C04 | 0.2° | 0.5° |
| C02 | C06 | C07 | C05 | 118.0° | 114.8° |
| C02 | C06 | C07 | H19 | 121.4° | 122.5° |
| C02 | C06 | C05 | H19 | 116.2° | 118.7° |
| C02 | C06 | C05 | C04 | 10.3° | 24.8° |
| C02 | C06 | C07 | C08 | 173.5° | 66.4° |
| C02 | C06 | C05 | H17 | 109.4° | 93.4° |
| C02 | C06 | C05 | H18 | 130.0° | 142.9° |
| C02 | C06 | C07 | H20 | 65.9° | 173.6° |
| C02 | C06 | C07 | H21 | 52.9° | 53.5° |
| C06 | C02 | N03 | H38 | 179.8° | 179.6° |
| C29 | C28 | C26 | C27 | 69.9° | 94.4° |
| C29 | C28 | C26 | C25 | 50.6° | 22.8° |
| C29 | C28 | C26 | H33 | 180.0° | 180.0° |
| C29 | C28 | C26 | H13 | 168.6° | 144.5° |
| C28 | C29 | C30 | H35 | 108.8° | 131.0° |
| C28 | C29 | C30 | H36 | 132.3° | 110.2° |
| N03 | C04 | C05 | C06 | 10.3° | 25.4° |
| N03 | C04 | C05 | H16 | 119.1° | 119.0° |
| N03 | C04 | C05 | H23 | 119.1° | 119.0° |
| N03 | C04 | H16 | H23 | 122.6° | 122.0° |
| N03 | C04 | C05 | H17 | 109.4° | 92.7° |
| N03 | C04 | C05 | H18 | 130.0° | 143.6° |
| C21 | O20 | C19 | O31 | 0.5° | 0.0° |
| C21 | O20 | C19 | N18 | 179.4° | 180.0° |
| O20 | C21 | H5 | H6 | 117.1° | 120.0° |
| O20 | C21 | C22 | H7 | 62.9° | 55.0° |
| C27 | C26 | C25 | C28 | 117.8° | 117.3° |
| C27 | C26 | C25 | H13 | 123.9° | 121.0° |
| C27 | C26 | C28 | H13 | 121.5° | 121.1° |
| C26 | C27 | C22 | H7 | 174.2° | 58.6° |
| C27 | C26 | C25 | H11 | 162.1° | 177.0° |
| C27 | C26 | C25 | H12 | 76.9° | 56.4° |
| C26 | C27 | H14 | H15 | 117.2° | 120.8° |
| C27 | C26 | C28 | H33 | 110.1° | 85.6° |
| O31 | C19 | O20 | N18 | 179.9° | 180.0° |
| O31 | C19 | N18 | C13 | 14.5° | 0.0° |
| O31 | C19 | N18 | H4 | 165.6° | 180.0° |
| C25 | C26 | C28 | H13 | 118.0° | 121.7° |
| C26 | C25 | C24 | H10 | 175.6° | 177.2° |
| C26 | C25 | H11 | H12 | 121.5° | 120.6° |
| C25 | C26 | C27 | H14 | 140.3° | 54.4° |
| C25 | C26 | C27 | H15 | 101.5° | 175.2° |
| C25 | C26 | C28 | H33 | 129.3° | 157.2° |
| C28 | C26 | C25 | H11 | 44.3° | 65.7° |
| C28 | C26 | C25 | H12 | 165.3° | 173.7° |
| C28 | C26 | C27 | H14 | 105.7° | 172.4° |
| C28 | C26 | C27 | H15 | 12.5° | 66.8° |
| C26 | C28 | C29 | H34 | 172.3° | 178.8° |
| O20 | C19 | N18 | C13 | 165.4° | 180.0° |
| O20 | C19 | N18 | H4 | 14.5° | 0.0° |
| C19 | O20 | C21 | H5 | 105.3° | 60.0° |
| C19 | O20 | C21 | H6 | 12.8° | 60.0° |
| C07 | C06 | C05 | H19 | 120.7° | 122.6° |
| C07 | C06 | C05 | C04 | 133.4° | 93.9° |
| C06 | C07 | C08 | H20 | 120.6° | 120.0° |
| C06 | C07 | C08 | H21 | 120.6° | 119.9° |
| C06 | C07 | C08 | N11 | 60.7° | 67.5° |
| C06 | C07 | C08 | C09 | 179.0° | 172.5° |
| C07 | C06 | C05 | H17 | 13.7° | 147.9° |
| C07 | C06 | C05 | H18 | 106.9° | 24.2° |
| C06 | C07 | H20 | H21 | 118.1° | 119.9° |
| C06 | C07 | C08 | H22 | 61.0° | 52.5° |
| C06 | C05 | C04 | H17 | 119.7° | 118.2° |
| C06 | C05 | C04 | H18 | 119.7° | 118.2° |
| C05 | C06 | C07 | C08 | 68.5° | 178.8° |
| C06 | C05 | C04 | H16 | 108.8° | 93.5° |
| C06 | C05 | H17 | H18 | 120.8° | 123.8° |
| C05 | C06 | C07 | H20 | 52.1° | 58.8° |
| C05 | C06 | C07 | H21 | 170.9° | 61.2° |
| C06 | C05 | C04 | H23 | 129.5° | 144.5° |
| C19 | N18 | C13 | H4 | 180.0° | 180.0° |
| C19 | N18 | C13 | C12 | 56.5° | 155.0° |
| C19 | N18 | C13 | C14 | 179.3° | 85.0° |
| C19 | N18 | C13 | H25 | 61.9° | 35.0° |
| C05 | C04 | H16 | H23 | 122.6° | 122.0° |
| C04 | C05 | H17 | H18 | 120.9° | 123.8° |
| C04 | C05 | C06 | H19 | 106.0° | 143.6° |
| C05 | C04 | N03 | H38 | 173.3° | 163.0° |
| C17 | C15 | C14 | C13 | 61.0° | 65.0° |
| C17 | C15 | C14 | C16 | 122.6° | 120.0° |
| C17 | C15 | C14 | H26 | 118.8° | 119.9° |
| C17 | C15 | C16 | H26 | 117.4° | 120.0° |
| C17 | C15 | C14 | H2 | 178.4° | 175.0° |
| C17 | C15 | C14 | H3 | 59.5° | 55.0° |
| C17 | C15 | C16 | H27 | 180.0° | 60.0° |
| C17 | C15 | C16 | H28 | 60.0° | 60.0° |
| C17 | C15 | C16 | H29 | 60.0° | 180.0° |
| C15 | C17 | H30 | H31 | 120.0° | 120.0° |
| C15 | C17 | H30 | H32 | 120.0° | 120.0° |
| C15 | C17 | H31 | H32 | 120.0° | 119.9° |
| C07 | C08 | N11 | C12 | 112.1° | 158.2° |
| C07 | C08 | N11 | C09 | 118.6° | 120.0° |
| C07 | C08 | N11 | H22 | 120.9° | 120.0° |
| C07 | C08 | C09 | H22 | 117.7° | 120.0° |
| C07 | C08 | C09 | O10 | 169.4° | 53.7° |
| C07 | C08 | N11 | H1 | 67.9° | 21.6° |
| C08 | C07 | C06 | H19 | 52.1° | 56.1° |
| C08 | C07 | H20 | H21 | 118.0° | 120.1° |
| C07 | C08 | C09 | S1 | 70.5° | 66.4° |
| C07 | C08 | C09 | H24 | 54.5° | 173.7° |
| N18 | C13 | C12 | C14 | 122.3° | 120.0° |
| N18 | C13 | C12 | H25 | 119.2° | 120.0° |
| N18 | C13 | C14 | H25 | 119.1° | 120.0° |
| N18 | C13 | C12 | N11 | 137.3° | 180.0° |
| N18 | C13 | C12 | O32 | 40.6° | 0.0° |
| N18 | C13 | C14 | C15 | 55.0° | 65.0° |
| N18 | C13 | C14 | H2 | 65.5° | 54.9° |
| N18 | C13 | C14 | H3 | 175.6° | 175.0° |
| C12 | C13 | C14 | H25 | 118.2° | 120.0° |
| C13 | C12 | N11 | O32 | 177.8° | 180.0° |
| C13 | C12 | N11 | C08 | 179.3° | 174.9° |
| C12 | C13 | C14 | C15 | 177.7° | 175.0° |
| C13 | C12 | N11 | H1 | 0.7° | 5.3° |
| C12 | C13 | C14 | H2 | 57.1° | 65.0° |
| C12 | C13 | C14 | H3 | 61.7° | 55.1° |
| C12 | C13 | N18 | H4 | 123.4° | 25.0° |
| C14 | C13 | C12 | N11 | 100.4° | 60.0° |
| C14 | C13 | C12 | O32 | 81.8° | 120.0° |
| C13 | C14 | C15 | H2 | 120.6° | 120.0° |
| C13 | C14 | C15 | H3 | 120.5° | 120.0° |
| C13 | C14 | C15 | C16 | 176.4° | 175.0° |
| C13 | C14 | H2 | H3 | 118.2° | 120.0° |
| C14 | C13 | N18 | H4 | 0.6° | 95.0° |
| C13 | C14 | C15 | H26 | 57.8° | 55.0° |
| C12 | N11 | C08 | H1 | 180.0° | 179.8° |
| C12 | N11 | C08 | C09 | 129.2° | 81.8° |
| C12 | N11 | C08 | H22 | 8.8° | 38.2° |
| N11 | C12 | C13 | H25 | 18.2° | 60.0° |
| C08 | N11 | C12 | O32 | 1.5° | 5.1° |
| N11 | C08 | C09 | H22 | 120.8° | 120.0° |
| N11 | C08 | C09 | O10 | 69.1° | 66.3° |
| N11 | C08 | C07 | H20 | 178.7° | 172.5° |
| N11 | C08 | C07 | H21 | 59.9° | 52.5° |
| N11 | C08 | C09 | S1 | 51.0° | 173.6° |
| N11 | C08 | C09 | H24 | 176.0° | 53.7° |
| O32 | C12 | N11 | H1 | 178.6° | 174.7° |
| O32 | C12 | C13 | H25 | 159.7° | 120.0° |
| C14 | C15 | C16 | H26 | 118.8° | 120.0° |
| C15 | C14 | H2 | H3 | 118.3° | 120.0° |
| C15 | C14 | C13 | H25 | 64.1° | 55.0° |
| C14 | C15 | C16 | H27 | 56.2° | 60.0° |
| C14 | C15 | C16 | H28 | 63.8° | 180.0° |
| C14 | C15 | C16 | H29 | 176.2° | 60.0° |
| C14 | C15 | C17 | H30 | 180.0° | 60.0° |
| C14 | C15 | C17 | H31 | 60.0° | 180.0° |
| C14 | C15 | C17 | H32 | 60.0° | 60.1° |
| C16 | C15 | C14 | H2 | 55.8° | 55.0° |
| C16 | C15 | C14 | H3 | 63.1° | 65.0° |
| C15 | C16 | H27 | H28 | 120.0° | 120.0° |
| C15 | C16 | H27 | H29 | 120.0° | 120.0° |
| C15 | C16 | H28 | H29 | 120.0° | 119.9° |
| C16 | C15 | C17 | H30 | 56.2° | 180.0° |
| C16 | C15 | C17 | H31 | 63.8° | 60.0° |
| C16 | C15 | C17 | H32 | 176.2° | 59.9° |
| C08 | C09 | O10 | S1 | 120.1° | 120.0° |
| C08 | C09 | O10 | H24 | 113.6° | 120.0° |
| C09 | C08 | N11 | H1 | 50.7° | 98.4° |
| C09 | C08 | C07 | H20 | 58.3° | 52.5° |
| C09 | C08 | C07 | H21 | 60.4° | 67.6° |
| C08 | C09 | S1 | H24 | 120.6° | 119.9° |
| C08 | C09 | O10 | H37 | 180.0° | 60.0° |
| C08 | C09 | S1 | O1 | 84.1° | 58.1° |
| C08 | C09 | S1 | O2 | 84.1° | 165.3° |
| C08 | C09 | S1 | O3 | 84.1° | 53.6° |
| O10 | C09 | C08 | H22 | 51.8° | 173.7° |
| O10 | C09 | S1 | H24 | 123.0° | 120.0° |
| O10 | C09 | S1 | O1 | 159.5° | 62.0° |
| O10 | C09 | S1 | O2 | 159.5° | 74.7° |
| O10 | C09 | S1 | O3 | 159.5° | 173.6° |
| H1 | N11 | C08 | H22 | 171.1° | 141.6° |
| H2 | C14 | C13 | H25 | 175.3° | 175.0° |
| H2 | C14 | C15 | H26 | 62.7° | 65.0° |
| H3 | C14 | C13 | H25 | 56.5° | 65.0° |
| H3 | C14 | C15 | H26 | 178.4° | 174.9° |
| H4 | N18 | C13 | H25 | 118.1° | 145.0° |
| H5 | C21 | C22 | H7 | 176.1° | 175.0° |
| H6 | C21 | C22 | H7 | 58.0° | 65.0° |
| H7 | C22 | C23 | H8 | 89.0° | 57.3° |
| H7 | C22 | C23 | H9 | 29.3° | 176.5° |
| H7 | C22 | C27 | H14 | 64.9° | 178.1° |
| H7 | C22 | C27 | H15 | 53.3° | 61.1° |
| H8 | C23 | C24 | H10 | 23.5° | 65.4° |
| H9 | C23 | C24 | H10 | 94.9° | 53.8° |
| H10 | C24 | C25 | H11 | 56.1° | 63.1° |
| H10 | C24 | C25 | H12 | 64.9° | 57.5° |
| H10 | C24 | C30 | H35 | 106.9° | 79.0° |
| H10 | C24 | C30 | H36 | 12.0° | 40.0° |
| H11 | C25 | C26 | H13 | 74.1° | 56.0° |
| H12 | C25 | C26 | H13 | 47.0° | 64.6° |
| H13 | C26 | C27 | H14 | 16.3° | 66.6° |
| H13 | C26 | C27 | H15 | 134.5° | 54.2° |
| H13 | C26 | C28 | H33 | 11.4° | 35.5° |
| H16 | C04 | C05 | H17 | 131.5° | 148.3° |
| H16 | C04 | C05 | H18 | 10.9° | 24.6° |
| H16 | C04 | N03 | H38 | 67.6° | 78.0° |
| H17 | C05 | C06 | H19 | 134.3° | 25.4° |
| H17 | C05 | C04 | H23 | 9.8° | 26.3° |
| H18 | C05 | C06 | H19 | 13.8° | 98.3° |
| H18 | C05 | C04 | H23 | 110.8° | 97.4° |
| H19 | C06 | C07 | H20 | 172.8° | 63.9° |
| H19 | C06 | C07 | H21 | 68.5° | 176.1° |
| H20 | C07 | C08 | H22 | 59.7° | 67.5° |
| H21 | C07 | C08 | H22 | 178.4° | 172.4° |
| H22 | C08 | C09 | S1 | 171.9° | 53.6° |
| H22 | C08 | C09 | H24 | 63.2° | 66.3° |
| S1 | C09 | O10 | H37 | 59.9° | 180.0° |
| C09 | S1 | O1 | O2 | 90.0° | 131.4° |
| C09 | S1 | O1 | O3 | 90.0° | 111.8° |
| C09 | S1 | O2 | O3 | 90.0° | 111.8° |
| C09 | S1 | O3 | H39 | 90.0° | 180.0° |
| H24 | C09 | O10 | H37 | 66.4° | 60.0° |
| H24 | C09 | S1 | O1 | 36.4° | 178.0° |
| H24 | C09 | S1 | O2 | 36.4° | 45.3° |
| H24 | C09 | S1 | O3 | 36.4° | 66.3° |
| H26 | C15 | C16 | H27 | 62.6° | 180.0° |
| H26 | C15 | C16 | H28 | 177.4° | 60.0° |
| H26 | C15 | C16 | H29 | 57.4° | 60.0° |
| H26 | C15 | C17 | H30 | 61.1° | 59.9° |
| H26 | C15 | C17 | H31 | 178.9° | 60.1° |
| H26 | C15 | C17 | H32 | 59.0° | NaN° |
| H27 | C16 | H28 | H29 | 120.0° | 120.1° |
| H30 | C17 | H31 | H32 | 120.0° | 120.1° |
| H33 | C28 | C29 | H34 | 7.7° | 1.2° |
| H34 | C29 | C30 | H35 | 71.2° | 47.9° |
| H34 | C29 | C30 | H36 | 47.7° | 70.9° |
| O1 | S1 | O2 | O3 | 90.0° | 116.8° |
| O1 | S1 | O3 | H39 | 90.0° | 64.0° |
| O2 | S1 | O3 | H39 | 90.0° | 63.9° |
| H23 | C04 | N03 | H38 | 54.2° | 44.0° |
