YMY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O10 | C06 | doub | 1.21Å | 1.19Å | |
| C06 | N07 | sing | 1.34Å | 1.37Å | |
| C06 | C05 | sing | 1.51Å | 1.60Å | |
| N07 | C08 | sing | 1.47Å | 1.56Å | |
| C04 | C05 | sing | 1.53Å | 1.58Å | |
| C04 | C03 | sing | 1.53Å | 1.55Å | |
| C05 | C09 | sing | 1.55Å | 1.36Å | |
| C01 | C03 | sing | 1.53Å | 1.53Å | |
| C01 | O02 | sing | 1.43Å | 1.40Å | |
| C08 | C09 | sing | 1.54Å | 1.57Å | |
| C03 | N11 | sing | 1.46Å | 1.44Å | |
| N11 | C12 | sing | 1.35Å | 1.45Å | |
| O31 | C19 | doub | 1.22Å | 1.19Å | |
| C12 | C13 | sing | 1.51Å | 1.53Å | |
| C12 | O32 | doub | 1.21Å | 1.20Å | |
| C19 | O20 | sing | 1.35Å | 1.42Å | |
| C19 | N18 | sing | 1.35Å | 1.47Å | |
| C23 | C24 | sing | 1.53Å | 1.53Å | |
| C23 | C22 | sing | 1.53Å | 1.52Å | |
| C13 | N18 | sing | 1.46Å | 1.45Å | |
| C13 | C14 | sing | 1.53Å | 1.50Å | |
| C21 | C22 | sing | 1.53Å | 1.56Å | |
| C21 | O20 | sing | 1.45Å | 1.44Å | |
| C16 | C15 | sing | 1.53Å | 1.56Å | |
| C24 | C25 | sing | 1.53Å | 1.53Å | |
| C22 | C30 | sing | 1.53Å | 1.52Å | |
| C14 | C15 | sing | 1.53Å | 1.55Å | |
| C15 | C17 | sing | 1.53Å | 1.55Å | |
| C25 | C26 | sing | 1.53Å | 1.56Å | |
| C25 | C29 | sing | 1.53Å | 1.53Å | |
| C30 | C29 | sing | 1.53Å | 1.54Å | |
| C27 | C26 | sing | 1.53Å | 1.58Å | |
| C27 | C28 | sing | 1.53Å | 1.58Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C21 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C22 | H5 | sing | 1.09Å | 1.10Å | |
| C24 | H6 | sing | 1.09Å | 1.10Å | |
| C24 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | S1 | sing | 1.81Å | 1.07Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C03 | H10 | sing | 1.09Å | 1.10Å | |
| C04 | H11 | sing | 1.09Å | 1.10Å | |
| C04 | H12 | sing | 1.09Å | 1.10Å | |
| C05 | H13 | sing | 1.09Å | 1.10Å | |
| C09 | H14 | sing | 1.09Å | 1.10Å | |
| C09 | H15 | sing | 1.09Å | 1.10Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| C25 | H18 | sing | 1.09Å | 1.10Å | |
| C08 | H19 | sing | 1.09Å | 1.10Å | |
| C08 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| C16 | H23 | sing | 1.09Å | 1.10Å | |
| C16 | H24 | sing | 1.09Å | 1.10Å | |
| C16 | H25 | sing | 1.09Å | 1.10Å | |
| C17 | H26 | sing | 1.09Å | 1.10Å | |
| C17 | H27 | sing | 1.09Å | 1.10Å | |
| C17 | H28 | sing | 1.09Å | 1.10Å | |
| C26 | H29 | sing | 1.09Å | 1.10Å | |
| C26 | H30 | sing | 1.09Å | 1.10Å | |
| C27 | H31 | sing | 1.09Å | 1.10Å | |
| C27 | H32 | sing | 1.09Å | 1.10Å | |
| C28 | H33 | sing | 1.09Å | 1.10Å | |
| C28 | H34 | sing | 1.09Å | 1.10Å | |
| C28 | H35 | sing | 1.09Å | 1.10Å | |
| C29 | H36 | sing | 1.09Å | 1.10Å | |
| C29 | H37 | sing | 1.09Å | 1.10Å | |
| C30 | H38 | sing | 1.09Å | 1.10Å | |
| C30 | H39 | sing | 1.09Å | 1.10Å | |
| N07 | H40 | sing | 0.97Å | 1.00Å | |
| N11 | H41 | sing | 0.97Å | 1.00Å | |
| N18 | H42 | sing | 0.97Å | 1.00Å | |
| O02 | H43 | sing | 0.97Å | 0.95Å | |
| S1 | O1 | doub | 1.42Å | 20.62Å | |
| S1 | O2 | doub | 1.42Å | 20.62Å | |
| S1 | O3 | sing | 1.52Å | 20.62Å | |
| O3 | H8 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O10 | C06 | N07 | 124.9° | 124.9° |
| O10 | C06 | C05 | 125.9° | 124.9° |
| N07 | C06 | C05 | 109.1° | 110.1° |
| C06 | N07 | C08 | 107.3° | 111.3° |
| C06 | N07 | H40 | 126.3° | 124.3° |
| C06 | C05 | C04 | 110.5° | 110.5° |
| C06 | C05 | C09 | 107.6° | 104.2° |
| C06 | C05 | H13 | 107.7° | 110.6° |
| N07 | C08 | C09 | 104.9° | 105.5° |
| N07 | C08 | H19 | 110.6° | 110.3° |
| N07 | C08 | H20 | 110.6° | 110.3° |
| C08 | N07 | H40 | 126.4° | 124.4° |
| C05 | C04 | C03 | 112.4° | 109.5° |
| C04 | C05 | C09 | 112.0° | 110.5° |
| C05 | C04 | H11 | 108.7° | 109.4° |
| C05 | C04 | H12 | 108.7° | 109.5° |
| C04 | C05 | H13 | 108.0° | 110.4° |
| C04 | C03 | C01 | 112.0° | 109.5° |
| C04 | C03 | N11 | 108.4° | 109.5° |
| C04 | C03 | H10 | 108.2° | 109.5° |
| C03 | C04 | H11 | 108.7° | 109.5° |
| C03 | C04 | H12 | 108.7° | 109.5° |
| C05 | C09 | C08 | 106.8° | 101.8° |
| C09 | C05 | H13 | 111.0° | 110.5° |
| C05 | C09 | H14 | 110.1° | 110.9° |
| C05 | C09 | H15 | 110.1° | 111.0° |
| C03 | C01 | O02 | 107.0° | 109.5° |
| C01 | C03 | N11 | 110.1° | 109.5° |
| C03 | C01 | S1 | 110.7° | 109.5° |
| C03 | C01 | H9 | 106.4° | 109.4° |
| C01 | C03 | H10 | 108.5° | 109.5° |
| O02 | C01 | S1 | 110.7° | 109.5° |
| O02 | C01 | H9 | 107.9° | 109.5° |
| C01 | O02 | H43 | 109.5° | 114.0° |
| C08 | C09 | H14 | 110.1° | 110.9° |
| C08 | C09 | H15 | 110.2° | 111.0° |
| C09 | C08 | H19 | 110.6° | 110.3° |
| C09 | C08 | H20 | 110.6° | 110.2° |
| C03 | N11 | C12 | 120.9° | 120.0° |
| N11 | C03 | H10 | 109.7° | 109.4° |
| C03 | N11 | H41 | 119.6° | 120.0° |
| N11 | C12 | C13 | 115.1° | 120.0° |
| N11 | C12 | O32 | 122.1° | 120.0° |
| C12 | N11 | H41 | 119.6° | 120.0° |
| O31 | C19 | O20 | 122.5° | 120.0° |
| O31 | C19 | N18 | 123.3° | 120.0° |
| C13 | C12 | O32 | 122.7° | 120.0° |
| C12 | C13 | N18 | 107.1° | 109.5° |
| C12 | C13 | C14 | 110.9° | 109.5° |
| C12 | C13 | H1 | 108.7° | 109.5° |
| O20 | C19 | N18 | 114.2° | 120.0° |
| C19 | O20 | C21 | 116.7° | 117.0° |
| C19 | N18 | C13 | 119.2° | 120.0° |
| C19 | N18 | H42 | 120.4° | 120.0° |
| C24 | C23 | C22 | 110.8° | 109.5° |
| C23 | C24 | C25 | 109.9° | 109.4° |
| C23 | C24 | H6 | 109.3° | 109.5° |
| C23 | C24 | H7 | 109.4° | 109.5° |
| C24 | C23 | H16 | 109.1° | 109.4° |
| C24 | C23 | H17 | 109.2° | 109.5° |
| C23 | C22 | C21 | 108.2° | 109.5° |
| C23 | C22 | C30 | 113.3° | 109.5° |
| C23 | C22 | H5 | 108.6° | 109.5° |
| C22 | C23 | H16 | 109.2° | 109.5° |
| C22 | C23 | H17 | 109.1° | 109.5° |
| N18 | C13 | C14 | 110.9° | 109.5° |
| N18 | C13 | H1 | 109.9° | 109.4° |
| C13 | N18 | H42 | 120.4° | 119.9° |
| C13 | C14 | C15 | 111.2° | 109.5° |
| C14 | C13 | H1 | 109.2° | 109.4° |
| C13 | C14 | H21 | 109.0° | 109.4° |
| C13 | C14 | H22 | 109.0° | 109.5° |
| C22 | C21 | O20 | 105.1° | 109.4° |
| C21 | C22 | C30 | 109.9° | 109.4° |
| C22 | C21 | H3 | 110.6° | 109.5° |
| C22 | C21 | H4 | 110.5° | 109.5° |
| C21 | C22 | H5 | 108.2° | 109.5° |
| O20 | C21 | H3 | 110.5° | 109.5° |
| O20 | C21 | H4 | 110.6° | 109.4° |
| C16 | C15 | C14 | 112.7° | 109.5° |
| C16 | C15 | C17 | 111.4° | 109.5° |
| C16 | C15 | H2 | 107.8° | 109.5° |
| C15 | C16 | H23 | 109.5° | 109.4° |
| C15 | C16 | H24 | 109.5° | 109.4° |
| C15 | C16 | H25 | 109.5° | 109.5° |
| C24 | C25 | C26 | 109.8° | 109.5° |
| C24 | C25 | C29 | 113.1° | 109.5° |
| C25 | C24 | H6 | 109.4° | 109.5° |
| C25 | C24 | H7 | 109.3° | 109.5° |
| C24 | C25 | H18 | 108.5° | 109.5° |
| C22 | C30 | C29 | 113.0° | 109.5° |
| C30 | C22 | H5 | 108.6° | 109.5° |
| C22 | C30 | H38 | 108.6° | 109.5° |
| C22 | C30 | H39 | 108.6° | 109.5° |
| C14 | C15 | C17 | 109.3° | 109.5° |
| C14 | C15 | H2 | 107.7° | 109.5° |
| C15 | C14 | H21 | 109.0° | 109.5° |
| C15 | C14 | H22 | 109.0° | 109.4° |
| C17 | C15 | H2 | 107.8° | 109.5° |
| C15 | C17 | H26 | 109.5° | 109.5° |
| C15 | C17 | H27 | 109.5° | 109.5° |
| C15 | C17 | H28 | 109.5° | 109.5° |
| C26 | C25 | C29 | 108.8° | 109.5° |
| C25 | C26 | C27 | 111.7° | 109.5° |
| C26 | C25 | H18 | 108.1° | 109.4° |
| C25 | C26 | H29 | 108.9° | 109.5° |
| C25 | C26 | H30 | 108.9° | 109.5° |
| C25 | C29 | C30 | 114.4° | 109.5° |
| C29 | C25 | H18 | 108.4° | 109.5° |
| C25 | C29 | H36 | 108.2° | 109.4° |
| C25 | C29 | H37 | 108.2° | 109.5° |
| C30 | C29 | H36 | 108.2° | 109.5° |
| C30 | C29 | H37 | 108.2° | 109.5° |
| C29 | C30 | H38 | 108.6° | 109.5° |
| C29 | C30 | H39 | 108.6° | 109.5° |
| C26 | C27 | C28 | 111.6° | 109.5° |
| C27 | C26 | H29 | 108.9° | 109.4° |
| C27 | C26 | H30 | 108.9° | 109.5° |
| C26 | C27 | H31 | 108.9° | 109.5° |
| C26 | C27 | H32 | 108.9° | 109.5° |
| C28 | C27 | H31 | 108.9° | 109.4° |
| C28 | C27 | H32 | 109.0° | 109.4° |
| C27 | C28 | H33 | 109.5° | 109.5° |
| C27 | C28 | H34 | 109.4° | 109.5° |
| C27 | C28 | H35 | 109.5° | 109.5° |
| H3 | C21 | H4 | 109.5° | 109.5° |
| H6 | C24 | H7 | 109.5° | 109.5° |
| S1 | C01 | H9 | 113.8° | 109.5° |
| C01 | S1 | O1 | 111.8° | 110.6° |
| C01 | S1 | O2 | 111.8° | 110.6° |
| C01 | S1 | O3 | 111.8° | 104.4° |
| H11 | C04 | H12 | 109.5° | 109.5° |
| H14 | C09 | H15 | 109.4° | 110.8° |
| H16 | C23 | H17 | 109.5° | 109.4° |
| H19 | C08 | H20 | 109.5° | 110.2° |
| H21 | C14 | H22 | 109.5° | 109.5° |
| H23 | C16 | H24 | 109.5° | 109.5° |
| H23 | C16 | H25 | 109.4° | 109.5° |
| H24 | C16 | H25 | 109.5° | 109.5° |
| H26 | C17 | H27 | 109.4° | 109.5° |
| H26 | C17 | H28 | 109.5° | 109.5° |
| H27 | C17 | H28 | 109.5° | 109.5° |
| H29 | C26 | H30 | 109.5° | 109.5° |
| H31 | C27 | H32 | 109.5° | 109.5° |
| H33 | C28 | H34 | 109.5° | 109.4° |
| H33 | C28 | H35 | 109.4° | 109.5° |
| H34 | C28 | H35 | 109.5° | 109.4° |
| H36 | C29 | H37 | 109.5° | 109.5° |
| H38 | C30 | H39 | 109.5° | 109.5° |
| O1 | S1 | O2 | 0.0° | 121.0° |
| O1 | S1 | O3 | 0.0° | 104.3° |
| O2 | S1 | O3 | 0.0° | 104.3° |
| S1 | O3 | H8 | 90.0° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O10 | C06 | N07 | C05 | 179.5° | 179.9° |
| O10 | C06 | N07 | C08 | 179.9° | 179.6° |
| O10 | C06 | C05 | C04 | 44.1° | 45.1° |
| O10 | C06 | C05 | C09 | 166.7° | 163.8° |
| O10 | C06 | C05 | H13 | 73.7° | 77.5° |
| O10 | C06 | N07 | H40 | 0.1° | 0.5° |
| C06 | N07 | C08 | H40 | 180.0° | 179.9° |
| N07 | C06 | C05 | C04 | 136.5° | 134.9° |
| N07 | C06 | C05 | C09 | 13.9° | 16.2° |
| C06 | N07 | C08 | C09 | 11.2° | 16.9° |
| N07 | C06 | C05 | H13 | 105.8° | 102.5° |
| C06 | N07 | C08 | H19 | 108.1° | 136.0° |
| C06 | N07 | C08 | H20 | 130.4° | 102.0° |
| C05 | C06 | N07 | C08 | 0.4° | 0.4° |
| C06 | C05 | C04 | C09 | 120.0° | 114.8° |
| C06 | C05 | C04 | H13 | 117.6° | 122.7° |
| C06 | C05 | C04 | C03 | 172.9° | 179.9° |
| C06 | C05 | C09 | H13 | 117.6° | 118.8° |
| C06 | C05 | C09 | C08 | 20.3° | 24.8° |
| C06 | C05 | C04 | H11 | 66.7° | 60.0° |
| C06 | C05 | C04 | H12 | 52.5° | 60.1° |
| C06 | C05 | C09 | H14 | 99.3° | 93.3° |
| C06 | C05 | C09 | H15 | 139.9° | 143.0° |
| C05 | C06 | N07 | H40 | 179.6° | 179.5° |
| N07 | C08 | C09 | C05 | 20.1° | 25.4° |
| N07 | C08 | C09 | H19 | 119.3° | 119.0° |
| N07 | C08 | C09 | H20 | 119.3° | 119.1° |
| N07 | C08 | C09 | H14 | 99.5° | 92.7° |
| N07 | C08 | C09 | H15 | 139.7° | 143.6° |
| N07 | C08 | H19 | H20 | 122.1° | 122.0° |
| C05 | C04 | C03 | H11 | 120.4° | 119.9° |
| C05 | C04 | C03 | H12 | 120.4° | 120.0° |
| C04 | C05 | C09 | H13 | 120.8° | 122.5° |
| C05 | C04 | C03 | C01 | 179.5° | 176.2° |
| C04 | C05 | C09 | C08 | 141.9° | 143.4° |
| C05 | C04 | C03 | N11 | 58.9° | 63.8° |
| C05 | C04 | C03 | H10 | 60.0° | 56.2° |
| C05 | C04 | H11 | H12 | 118.7° | 120.0° |
| C04 | C05 | C09 | H14 | 22.3° | 25.4° |
| C04 | C05 | C09 | H15 | 98.5° | 98.3° |
| C03 | C04 | C05 | C09 | 67.2° | 65.3° |
| C04 | C03 | C01 | N11 | 120.6° | 120.1° |
| C04 | C03 | C01 | H10 | 119.4° | 120.0° |
| C04 | C03 | C01 | O02 | 174.8° | 59.0° |
| C04 | C03 | N11 | H10 | 117.9° | 120.0° |
| C04 | C03 | N11 | C12 | 117.3° | 61.4° |
| C04 | C03 | C01 | S1 | 64.5° | 179.0° |
| C04 | C03 | C01 | H9 | 59.7° | 61.0° |
| C03 | C04 | H11 | H12 | 118.7° | 120.1° |
| C03 | C04 | C05 | H13 | 55.3° | 57.2° |
| C04 | C03 | N11 | H41 | 62.7° | 118.5° |
| C05 | C09 | C08 | H14 | 119.6° | 118.1° |
| C05 | C09 | C08 | H15 | 119.6° | 118.2° |
| C09 | C05 | C04 | H11 | 53.3° | 174.7° |
| C09 | C05 | C04 | H12 | 172.4° | 54.7° |
| C05 | C09 | H14 | H15 | 121.2° | 123.8° |
| C05 | C09 | C08 | H19 | 99.2° | 144.4° |
| C05 | C09 | C08 | H20 | 139.4° | 93.7° |
| C03 | C01 | O02 | S1 | 120.7° | 120.0° |
| C03 | C01 | O02 | H9 | 114.1° | 120.0° |
| C01 | C03 | N11 | H10 | 119.3° | 120.0° |
| C01 | C03 | N11 | C12 | 119.9° | 58.6° |
| C03 | C01 | S1 | H9 | 119.8° | 120.0° |
| C01 | C03 | C04 | H11 | 59.1° | 63.9° |
| C01 | C03 | C04 | H12 | 60.1° | 56.2° |
| C01 | C03 | N11 | H41 | 60.0° | 121.5° |
| C03 | C01 | O02 | H43 | 180.0° | 60.0° |
| C03 | C01 | S1 | O1 | 102.6° | 50.7° |
| C03 | C01 | S1 | O2 | 102.6° | 172.5° |
| C03 | C01 | S1 | O3 | 102.6° | 60.9° |
| O02 | C01 | C03 | N11 | 64.6° | 179.0° |
| O02 | C01 | S1 | H9 | 121.7° | 120.0° |
| O02 | C01 | C03 | H10 | 55.4° | 61.0° |
| O02 | C01 | S1 | O1 | 139.0° | 69.3° |
| O02 | C01 | S1 | O2 | 139.0° | 67.5° |
| O02 | C01 | S1 | O3 | 139.0° | 179.1° |
| C08 | C09 | C05 | H13 | 97.3° | 94.0° |
| C08 | C09 | H14 | H15 | 121.2° | 123.8° |
| C09 | C08 | H19 | H20 | 122.2° | 121.9° |
| C09 | C08 | N07 | H40 | 168.8° | 163.0° |
| C03 | N11 | C12 | H41 | 180.0° | 179.9° |
| C03 | N11 | C12 | C13 | 179.6° | 175.1° |
| C03 | N11 | C12 | O32 | 0.6° | 4.8° |
| N11 | C03 | C01 | S1 | 56.1° | 61.0° |
| N11 | C03 | C01 | H9 | 179.7° | 59.0° |
| N11 | C03 | C04 | H11 | 179.3° | 56.1° |
| N11 | C03 | C04 | H12 | 61.5° | 176.2° |
| N11 | C12 | C13 | O32 | 179.0° | 179.9° |
| N11 | C12 | C13 | N18 | 132.5° | 180.0° |
| N11 | C12 | C13 | C14 | 106.4° | 60.0° |
| N11 | C12 | C13 | H1 | 13.7° | 60.0° |
| C12 | N11 | C03 | H10 | 0.6° | 178.6° |
| O31 | C19 | O20 | N18 | 179.1° | 180.0° |
| O31 | C19 | N18 | C13 | 2.2° | 0.0° |
| O31 | C19 | O20 | C21 | 24.5° | 0.0° |
| O31 | C19 | N18 | H42 | 177.8° | 180.0° |
| C12 | C13 | N18 | C19 | 77.8° | 155.0° |
| C12 | C13 | N18 | C14 | 121.2° | 120.0° |
| C12 | C13 | N18 | H1 | 117.9° | 120.0° |
| C12 | C13 | C14 | H1 | 119.8° | 120.0° |
| C12 | C13 | C14 | C15 | 174.7° | 175.0° |
| C12 | C13 | C14 | H21 | 54.4° | 65.0° |
| C12 | C13 | C14 | H22 | 65.1° | 55.0° |
| C13 | C12 | N11 | H41 | 0.4° | 4.9° |
| C12 | C13 | N18 | H42 | 102.2° | 25.0° |
| O32 | C12 | C13 | N18 | 46.6° | 0.0° |
| O32 | C12 | C13 | C14 | 74.6° | 120.1° |
| O32 | C12 | C13 | H1 | 165.3° | 120.0° |
| O32 | C12 | N11 | H41 | 179.4° | 175.1° |
| O20 | C19 | N18 | C13 | 176.9° | 180.0° |
| C19 | O20 | C21 | C22 | 146.8° | 180.0° |
| C19 | O20 | C21 | H3 | 93.9° | 60.0° |
| C19 | O20 | C21 | H4 | 27.5° | 60.0° |
| O20 | C19 | N18 | H42 | 3.1° | 0.0° |
| C19 | N18 | C13 | H42 | 180.0° | 180.0° |
| C19 | N18 | C13 | C14 | 161.0° | 85.0° |
| N18 | C19 | O20 | C21 | 156.4° | 180.0° |
| C19 | N18 | C13 | H1 | 40.1° | 35.0° |
| C24 | C23 | C22 | H16 | 120.2° | 120.0° |
| C24 | C23 | C22 | H17 | 120.2° | 120.0° |
| C24 | C23 | C22 | C21 | 178.5° | 180.0° |
| C23 | C24 | C25 | H6 | 120.0° | 120.0° |
| C23 | C24 | C25 | H7 | 120.1° | 120.0° |
| C24 | C23 | C22 | C30 | 56.3° | 60.0° |
| C23 | C24 | C25 | C26 | 176.8° | 180.0° |
| C23 | C24 | C25 | C29 | 55.1° | 60.0° |
| C24 | C23 | C22 | H5 | 64.4° | 60.0° |
| C23 | C24 | H6 | H7 | 119.8° | 120.0° |
| C24 | C23 | H16 | H17 | 119.4° | 119.9° |
| C23 | C24 | C25 | H18 | 65.3° | 60.0° |
| C23 | C22 | C21 | C30 | 124.2° | 120.0° |
| C23 | C22 | C21 | H5 | 117.4° | 120.0° |
| C23 | C22 | C21 | O20 | 179.2° | 65.0° |
| C22 | C23 | C24 | C25 | 59.2° | 60.0° |
| C23 | C22 | C30 | H5 | 120.7° | 120.0° |
| C23 | C22 | C30 | C29 | 47.4° | 60.0° |
| C23 | C22 | C21 | H3 | 61.5° | 175.0° |
| C23 | C22 | C21 | H4 | 59.9° | 54.9° |
| C22 | C23 | C24 | H6 | 60.9° | 60.0° |
| C22 | C23 | C24 | H7 | 179.2° | 180.0° |
| C22 | C23 | H16 | H17 | 119.4° | 120.0° |
| C23 | C22 | C30 | H38 | 73.1° | 60.0° |
| C23 | C22 | C30 | H39 | 168.0° | 180.0° |
| N18 | C13 | C14 | H1 | 121.3° | 119.9° |
| N18 | C13 | C14 | C15 | 55.8° | 64.9° |
| N18 | C13 | C14 | H21 | 64.5° | 55.1° |
| N18 | C13 | C14 | H22 | 176.0° | 175.0° |
| C13 | C14 | C15 | C16 | 57.9° | 175.0° |
| C13 | C14 | C15 | H21 | 120.3° | 120.0° |
| C13 | C14 | C15 | H22 | 120.3° | 120.1° |
| C13 | C14 | C15 | C17 | 177.7° | 65.0° |
| C13 | C14 | C15 | H2 | 60.9° | 55.0° |
| C13 | C14 | H21 | H22 | 119.2° | 120.0° |
| C14 | C13 | N18 | H42 | 19.0° | 95.0° |
| C22 | C21 | O20 | H3 | 119.3° | 120.0° |
| C22 | C21 | O20 | H4 | 119.3° | 120.0° |
| C21 | C22 | C30 | H5 | 118.1° | 120.0° |
| C21 | C22 | C30 | C29 | 168.6° | 180.0° |
| C22 | C21 | H3 | H4 | 122.0° | 120.1° |
| C21 | C22 | C23 | H16 | 58.3° | 60.0° |
| C21 | C22 | C23 | H17 | 61.3° | 60.0° |
| C21 | C22 | C30 | H38 | 48.1° | 60.0° |
| C21 | C22 | C30 | H39 | 70.9° | 60.0° |
| O20 | C21 | C22 | C30 | 56.6° | 175.0° |
| O20 | C21 | H3 | H4 | 122.0° | 120.0° |
| O20 | C21 | C22 | H5 | 61.8° | 55.0° |
| C16 | C15 | C14 | C17 | 124.4° | 120.0° |
| C16 | C15 | C14 | H2 | 118.8° | 120.0° |
| C16 | C15 | C17 | H2 | 118.0° | 120.0° |
| C16 | C15 | C14 | H21 | 178.2° | 55.0° |
| C16 | C15 | C14 | H22 | 62.4° | 64.9° |
| C15 | C16 | H23 | H24 | 120.0° | 119.9° |
| C15 | C16 | H23 | H25 | 120.0° | 120.0° |
| C15 | C16 | H24 | H25 | 120.0° | 120.0° |
| C16 | C15 | C17 | H26 | 180.0° | 180.0° |
| C16 | C15 | C17 | H27 | 60.0° | 60.0° |
| C16 | C15 | C17 | H28 | 60.0° | 60.0° |
| C24 | C25 | C26 | C29 | 124.3° | 120.1° |
| C24 | C25 | C26 | H18 | 118.1° | 120.0° |
| C24 | C25 | C29 | H18 | 120.3° | 120.0° |
| C24 | C25 | C29 | C30 | 47.4° | 60.0° |
| C24 | C25 | C26 | C27 | 72.9° | 175.0° |
| C25 | C24 | H6 | H7 | 119.8° | 120.1° |
| C25 | C24 | C23 | H16 | 61.0° | 180.0° |
| C25 | C24 | C23 | H17 | 179.4° | 60.1° |
| C24 | C25 | C26 | H29 | 166.8° | 65.1° |
| C24 | C25 | C26 | H30 | 47.4° | 55.0° |
| C24 | C25 | C29 | H36 | 73.4° | 60.0° |
| C24 | C25 | C29 | H37 | 168.1° | 180.0° |
| C22 | C30 | C29 | C25 | 42.7° | 59.9° |
| C22 | C30 | C29 | H38 | 120.5° | 120.0° |
| C22 | C30 | C29 | H39 | 120.5° | 120.0° |
| C30 | C22 | C21 | H3 | 62.7° | 55.0° |
| C30 | C22 | C21 | H4 | 175.9° | 65.1° |
| C30 | C22 | C23 | H16 | 63.8° | 180.0° |
| C30 | C22 | C23 | H17 | 176.5° | 60.0° |
| C22 | C30 | C29 | H36 | 78.0° | 60.0° |
| C22 | C30 | C29 | H37 | 163.4° | 180.0° |
| C22 | C30 | H38 | H39 | 118.4° | 120.0° |
| C14 | C15 | C17 | H2 | 116.8° | 120.0° |
| C15 | C14 | C13 | H1 | 65.5° | 55.0° |
| C15 | C14 | H21 | H22 | 119.2° | 120.0° |
| C14 | C15 | C16 | H23 | 180.0° | 180.0° |
| C14 | C15 | C16 | H24 | 60.0° | 60.0° |
| C14 | C15 | C16 | H25 | 60.0° | 60.0° |
| C14 | C15 | C17 | H26 | 54.8° | 60.0° |
| C14 | C15 | C17 | H27 | 65.1° | 180.0° |
| C14 | C15 | C17 | H28 | 174.9° | 60.0° |
| C17 | C15 | C14 | H21 | 57.5° | 175.0° |
| C17 | C15 | C14 | H22 | 62.0° | 55.0° |
| C17 | C15 | C16 | H23 | 56.8° | 60.0° |
| C17 | C15 | C16 | H24 | 63.2° | 180.0° |
| C17 | C15 | C16 | H25 | 176.8° | 60.0° |
| C15 | C17 | H26 | H27 | 120.0° | 120.0° |
| C15 | C17 | H26 | H28 | 120.0° | 120.0° |
| C15 | C17 | H27 | H28 | 120.0° | 120.0° |
| C26 | C25 | C29 | H18 | 117.4° | 120.0° |
| C26 | C25 | C29 | C30 | 169.6° | 180.0° |
| C25 | C26 | C27 | H29 | 120.3° | 120.0° |
| C25 | C26 | C27 | H30 | 120.3° | 120.1° |
| C25 | C26 | C27 | C28 | 169.4° | 180.0° |
| C26 | C25 | C24 | H6 | 56.8° | 60.1° |
| C26 | C25 | C24 | H7 | 63.1° | 60.0° |
| C25 | C26 | H29 | H30 | 119.0° | 120.1° |
| C25 | C26 | C27 | H31 | 70.3° | 60.1° |
| C25 | C26 | C27 | H32 | 49.1° | 60.0° |
| C26 | C25 | C29 | H36 | 48.9° | 60.0° |
| C26 | C25 | C29 | H37 | 69.6° | 60.0° |
| C25 | C29 | C30 | H36 | 120.7° | 119.9° |
| C25 | C29 | C30 | H37 | 120.7° | 120.0° |
| C29 | C25 | C26 | C27 | 162.8° | 64.9° |
| C29 | C25 | C24 | H6 | 65.0° | 60.0° |
| C29 | C25 | C24 | H7 | 175.1° | 179.9° |
| C29 | C25 | C26 | H29 | 42.5° | 55.0° |
| C29 | C25 | C26 | H30 | 76.8° | 175.0° |
| C25 | C29 | H36 | H37 | 117.7° | 120.0° |
| C25 | C29 | C30 | H38 | 77.8° | 60.0° |
| C25 | C29 | C30 | H39 | 163.3° | 180.0° |
| C29 | C30 | C22 | H5 | 73.3° | 60.0° |
| C30 | C29 | C25 | H18 | 73.0° | 60.0° |
| C30 | C29 | H36 | H37 | 117.8° | 120.1° |
| C29 | C30 | H38 | H39 | 118.4° | 120.0° |
| C26 | C27 | C28 | H31 | 120.3° | 120.0° |
| C26 | C27 | C28 | H32 | 120.3° | 120.1° |
| C27 | C26 | C25 | H18 | 45.3° | 55.0° |
| C27 | C26 | H29 | H30 | 119.0° | 120.0° |
| C26 | C27 | H31 | H32 | 119.0° | 120.1° |
| C26 | C27 | C28 | H33 | 180.0° | 180.0° |
| C26 | C27 | C28 | H34 | 60.0° | 60.0° |
| C26 | C27 | C28 | H35 | 60.0° | 60.0° |
| C28 | C27 | C26 | H29 | 49.1° | 60.0° |
| C28 | C27 | C26 | H30 | 70.3° | 60.0° |
| C28 | C27 | H31 | H32 | 119.1° | 119.9° |
| C27 | C28 | H33 | H34 | 120.0° | 120.1° |
| C27 | C28 | H33 | H35 | 120.0° | 120.0° |
| C27 | C28 | H34 | H35 | 120.0° | 120.0° |
| H1 | C13 | C14 | H21 | 174.2° | 175.0° |
| H1 | C13 | C14 | H22 | 54.7° | 65.0° |
| H1 | C13 | N18 | H42 | 139.9° | 145.0° |
| H2 | C15 | C14 | H21 | 59.4° | 65.0° |
| H2 | C15 | C14 | H22 | 178.9° | 175.0° |
| H2 | C15 | C16 | H23 | 61.2° | 60.0° |
| H2 | C15 | C16 | H24 | 178.8° | 60.0° |
| H2 | C15 | C16 | H25 | 58.7° | 180.0° |
| H2 | C15 | C17 | H26 | 62.0° | 60.0° |
| H2 | C15 | C17 | H27 | 178.0° | 60.0° |
| H2 | C15 | C17 | H28 | 58.0° | 180.0° |
| H3 | C21 | C22 | H5 | 178.9° | 64.9° |
| H4 | C21 | C22 | H5 | 57.5° | 175.0° |
| H5 | C22 | C23 | H16 | 175.5° | 60.0° |
| H5 | C22 | C23 | H17 | 55.8° | NaN° |
| H5 | C22 | C30 | H38 | 166.2° | 180.0° |
| H5 | C22 | C30 | H39 | 47.2° | 60.0° |
| H6 | C24 | C23 | H16 | 178.9° | 60.1° |
| H6 | C24 | C23 | H17 | 59.3° | 180.0° |
| H6 | C24 | C25 | H18 | 174.7° | 180.0° |
| H7 | C24 | C23 | H16 | 59.0° | 60.0° |
| H7 | C24 | C23 | H17 | 60.6° | 59.9° |
| H7 | C24 | C25 | H18 | 54.8° | 59.9° |
| S1 | C01 | C03 | H10 | 176.2° | 59.0° |
| S1 | C01 | O02 | H43 | 59.3° | 180.0° |
| C01 | S1 | O1 | O2 | 90.0° | 131.5° |
| C01 | S1 | O1 | O3 | 90.0° | 111.7° |
| C01 | S1 | O2 | O3 | 90.0° | 111.7° |
| C01 | S1 | O3 | H8 | 90.0° | 180.0° |
| H9 | C01 | C03 | H10 | 59.7° | 179.0° |
| H9 | C01 | O02 | H43 | 65.9° | 60.0° |
| H9 | C01 | S1 | O1 | 17.3° | 170.7° |
| H9 | C01 | S1 | O2 | 17.3° | 52.5° |
| H9 | C01 | S1 | O3 | 17.3° | 59.1° |
| H10 | C03 | C04 | H11 | 60.5° | 176.1° |
| H10 | C03 | C04 | H12 | 179.6° | 63.9° |
| H10 | C03 | N11 | H41 | 179.4° | 1.5° |
| H11 | C04 | C05 | H13 | 175.7° | 62.7° |
| H12 | C04 | C05 | H13 | 65.1° | 177.3° |
| H13 | C05 | C09 | H14 | 143.1° | 147.9° |
| H13 | C05 | C09 | H15 | 22.3° | 24.2° |
| H14 | C09 | C08 | H19 | 141.2° | 26.3° |
| H14 | C09 | C08 | H20 | 19.8° | 148.2° |
| H15 | C09 | C08 | H19 | 20.4° | 97.4° |
| H15 | C09 | C08 | H20 | 101.0° | 24.5° |
| H18 | C25 | C26 | H29 | 75.1° | 175.0° |
| H18 | C25 | C26 | H30 | 165.6° | 65.0° |
| H18 | C25 | C29 | H36 | 166.3° | 180.0° |
| H18 | C25 | C29 | H37 | 47.7° | 60.0° |
| H19 | C08 | N07 | H40 | 71.9° | 43.9° |
| H20 | C08 | N07 | H40 | 49.6° | 78.0° |
| H23 | C16 | H24 | H25 | 120.0° | 120.1° |
| H26 | C17 | H27 | H28 | 120.0° | 120.0° |
| H29 | C26 | C27 | H31 | 169.4° | 180.0° |
| H29 | C26 | C27 | H32 | 71.3° | 60.0° |
| H30 | C26 | C27 | H31 | 50.0° | 60.0° |
| H30 | C26 | C27 | H32 | 169.4° | 180.0° |
| H31 | C27 | C28 | H33 | 59.7° | 60.0° |
| H31 | C27 | C28 | H34 | 179.7° | 180.0° |
| H31 | C27 | C28 | H35 | 60.3° | 60.0° |
| H32 | C27 | C28 | H33 | 59.7° | 60.0° |
| H32 | C27 | C28 | H34 | 60.3° | 60.1° |
| H32 | C27 | C28 | H35 | 179.7° | 180.0° |
| H33 | C28 | H34 | H35 | 120.0° | 119.9° |
| H36 | C29 | C30 | H38 | 161.5° | 180.0° |
| H36 | C29 | C30 | H39 | 42.5° | 60.1° |
| H37 | C29 | C30 | H38 | 42.9° | 60.0° |
| H37 | C29 | C30 | H39 | 76.0° | 60.0° |
| O1 | S1 | O2 | O3 | 90.0° | 116.7° |
| O1 | S1 | O3 | H8 | 90.0° | 63.9° |
| O2 | S1 | O3 | H8 | 90.0° | 63.9° |
