A1AGW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C35 | C36 | sing | 1.53Å | 1.54Å | |
| C35 | C34 | sing | 1.53Å | 1.53Å | |
| C36 | C31 | sing | 1.53Å | 1.53Å | |
| C34 | C33 | sing | 1.53Å | 1.52Å | |
| C31 | C30 | sing | 1.53Å | 1.57Å | |
| C31 | C32 | sing | 1.53Å | 1.54Å | |
| C30 | N29 | sing | 1.47Å | 1.48Å | |
| O01 | C02 | doub | 1.21Å | 1.23Å | |
| C33 | C32 | sing | 1.53Å | 1.53Å | |
| N29 | C02 | sing | 1.34Å | 1.41Å | |
| N29 | C05 | sing | 1.47Å | 1.51Å | |
| C02 | C03 | sing | 1.51Å | 1.50Å | |
| C06 | C05 | sing | 1.53Å | 1.55Å | |
| C06 | O07 | sing | 1.45Å | 1.48Å | |
| C05 | C04 | sing | 1.54Å | 1.56Å | |
| C03 | C04 | sing | 1.55Å | 1.55Å | |
| O07 | C08 | sing | 1.35Å | 1.38Å | |
| C08 | N09 | sing | 1.35Å | 1.39Å | |
| C08 | O28 | doub | 1.21Å | 1.23Å | |
| C22 | C23 | sing | 1.55Å | 1.55Å | |
| C22 | N21 | sing | 1.47Å | 1.44Å | |
| N09 | C10 | sing | 1.47Å | 1.46Å | |
| C23 | C19 | sing | 1.55Å | 1.53Å | |
| O27 | C15 | doub | 1.21Å | 1.23Å | |
| N21 | C20 | sing | 1.34Å | 1.37Å | |
| C10 | C15 | sing | 1.51Å | 1.57Å | |
| C10 | C11 | sing | 1.53Å | 1.57Å | |
| C19 | C20 | sing | 1.51Å | 1.53Å | |
| C19 | C18 | sing | 1.53Å | 1.54Å | |
| C15 | N16 | sing | 1.35Å | 1.40Å | |
| C20 | O24 | doub | 1.21Å | 1.23Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C12 | C14 | sing | 1.53Å | 1.52Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| N16 | C17 | sing | 1.46Å | 1.43Å | |
| C18 | C17 | sing | 1.53Å | 1.61Å | |
| C17 | C25 | sing | 1.53Å | 1.58Å | |
| O26 | C25 | sing | 1.43Å | 1.39Å | |
| C14 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| C25 | S1 | sing | 1.81Å | 1.07Å | |
| C25 | H20 | sing | 1.09Å | 1.10Å | |
| C30 | H21 | sing | 1.09Å | 1.10Å | |
| C30 | H22 | sing | 1.09Å | 1.10Å | |
| C31 | H23 | sing | 1.09Å | 1.10Å | |
| C32 | H24 | sing | 1.09Å | 1.10Å | |
| C32 | H25 | sing | 1.09Å | 1.10Å | |
| C33 | H26 | sing | 1.09Å | 1.10Å | |
| C33 | H27 | sing | 1.09Å | 1.10Å | |
| C34 | H28 | sing | 1.09Å | 1.10Å | |
| C34 | H29 | sing | 1.09Å | 1.10Å | |
| C35 | H30 | sing | 1.09Å | 1.10Å | |
| C35 | H31 | sing | 1.09Å | 1.10Å | |
| C36 | H32 | sing | 1.09Å | 1.10Å | |
| C36 | H33 | sing | 1.09Å | 1.10Å | |
| N21 | H34 | sing | 0.97Å | 1.00Å | |
| C03 | H35 | sing | 1.09Å | 1.10Å | |
| C03 | H36 | sing | 1.09Å | 1.10Å | |
| C04 | H37 | sing | 1.09Å | 1.10Å | |
| C04 | H38 | sing | 1.09Å | 1.10Å | |
| C05 | H39 | sing | 1.09Å | 1.10Å | |
| C06 | H40 | sing | 1.09Å | 1.10Å | |
| C06 | H41 | sing | 1.09Å | 1.10Å | |
| N09 | H42 | sing | 0.97Å | 1.00Å | |
| N16 | H43 | sing | 0.97Å | 1.00Å | |
| O26 | H44 | sing | 0.97Å | 0.95Å | |
| S1 | O2 | sing | 1.52Å | 19.56Å | |
| S1 | O3 | doub | 1.42Å | 19.56Å | |
| S1 | O1 | doub | 1.42Å | 19.56Å | |
| O2 | H19 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C36 | C35 | C34 | 113.6° | 109.5° |
| C35 | C36 | C31 | 112.3° | 109.5° |
| C36 | C35 | H30 | 108.4° | 109.5° |
| C36 | C35 | H31 | 108.4° | 109.5° |
| C35 | C36 | H32 | 108.8° | 109.5° |
| C35 | C36 | H33 | 108.8° | 109.5° |
| C35 | C34 | C33 | 111.9° | 109.5° |
| C35 | C34 | H28 | 108.9° | 109.5° |
| C35 | C34 | H29 | 108.8° | 109.5° |
| C34 | C35 | H30 | 108.4° | 109.5° |
| C34 | C35 | H31 | 108.4° | 109.4° |
| C36 | C31 | C30 | 109.8° | 109.5° |
| C36 | C31 | C32 | 108.1° | 109.4° |
| C36 | C31 | H23 | 109.1° | 109.5° |
| C31 | C36 | H32 | 108.8° | 109.4° |
| C31 | C36 | H33 | 108.7° | 109.5° |
| C34 | C33 | C32 | 112.5° | 109.5° |
| C34 | C33 | H26 | 108.7° | 109.5° |
| C34 | C33 | H27 | 108.7° | 109.4° |
| C33 | C34 | H28 | 108.8° | 109.4° |
| C33 | C34 | H29 | 108.9° | 109.5° |
| C30 | C31 | C32 | 112.1° | 109.4° |
| C31 | C30 | N29 | 118.9° | 109.4° |
| C31 | C30 | H21 | 107.1° | 109.5° |
| C31 | C30 | H22 | 107.1° | 109.4° |
| C30 | C31 | H23 | 108.7° | 109.5° |
| C31 | C32 | C33 | 112.2° | 109.4° |
| C32 | C31 | H23 | 109.0° | 109.5° |
| C31 | C32 | H24 | 108.8° | 109.5° |
| C31 | C32 | H25 | 108.8° | 109.5° |
| C30 | N29 | C02 | 121.4° | 124.3° |
| C30 | N29 | C05 | 128.2° | 124.4° |
| N29 | C30 | H21 | 107.1° | 109.5° |
| N29 | C30 | H22 | 107.1° | 109.5° |
| O01 | C02 | N29 | 125.5° | 125.0° |
| O01 | C02 | C03 | 123.7° | 124.9° |
| C33 | C32 | H24 | 108.8° | 109.5° |
| C33 | C32 | H25 | 108.8° | 109.5° |
| C32 | C33 | H26 | 108.7° | 109.5° |
| C32 | C33 | H27 | 108.7° | 109.5° |
| C02 | N29 | C05 | 110.3° | 111.3° |
| N29 | C02 | C03 | 110.8° | 110.1° |
| N29 | C05 | C06 | 118.2° | 110.3° |
| N29 | C05 | C04 | 101.5° | 105.5° |
| N29 | C05 | H39 | 107.4° | 110.3° |
| C02 | C03 | C04 | 102.4° | 104.2° |
| C02 | C03 | H35 | 111.2° | 110.5° |
| C02 | C03 | H36 | 111.2° | 110.5° |
| C05 | C06 | O07 | 111.8° | 109.5° |
| C06 | C05 | C04 | 115.3° | 110.2° |
| C06 | C05 | H39 | 106.9° | 110.2° |
| C05 | C06 | H40 | 108.9° | 109.5° |
| C05 | C06 | H41 | 108.9° | 109.5° |
| C06 | O07 | C08 | 120.7° | 117.0° |
| O07 | C06 | H40 | 108.9° | 109.5° |
| O07 | C06 | H41 | 108.9° | 109.4° |
| C05 | C04 | C03 | 104.7° | 101.7° |
| C05 | C04 | H37 | 110.7° | 111.0° |
| C05 | C04 | H38 | 110.7° | 111.0° |
| C04 | C05 | H39 | 106.8° | 110.2° |
| C04 | C03 | H35 | 111.2° | 110.4° |
| C04 | C03 | H36 | 111.2° | 110.5° |
| C03 | C04 | H37 | 110.6° | 111.0° |
| C03 | C04 | H38 | 110.6° | 110.9° |
| O07 | C08 | N09 | 119.7° | 120.0° |
| O07 | C08 | O28 | 119.7° | 120.0° |
| N09 | C08 | O28 | 120.6° | 120.0° |
| C08 | N09 | C10 | 121.2° | 120.0° |
| C08 | N09 | H42 | 119.4° | 120.0° |
| C23 | C22 | N21 | 103.6° | 105.5° |
| C22 | C23 | C19 | 106.6° | 101.8° |
| C23 | C22 | H15 | 110.9° | 110.2° |
| C23 | C22 | H16 | 110.9° | 110.3° |
| C22 | C23 | H17 | 110.2° | 111.0° |
| C22 | C23 | H18 | 110.2° | 110.9° |
| C22 | N21 | C20 | 113.7° | 111.3° |
| N21 | C22 | H15 | 110.9° | 110.2° |
| N21 | C22 | H16 | 110.9° | 110.3° |
| C22 | N21 | H34 | 123.1° | 124.4° |
| N09 | C10 | C15 | 113.0° | 109.5° |
| N09 | C10 | C11 | 108.3° | 109.5° |
| N09 | C10 | H6 | 110.0° | 109.5° |
| C10 | N09 | H42 | 119.4° | 120.0° |
| C23 | C19 | C20 | 102.3° | 104.2° |
| C23 | C19 | C18 | 117.8° | 110.5° |
| C23 | C19 | H14 | 107.9° | 110.6° |
| C19 | C23 | H17 | 110.2° | 111.0° |
| C19 | C23 | H18 | 110.2° | 110.9° |
| O27 | C15 | C10 | 120.3° | 120.0° |
| O27 | C15 | N16 | 119.6° | 120.0° |
| N21 | C20 | C19 | 110.0° | 110.1° |
| N21 | C20 | O24 | 123.8° | 125.0° |
| C20 | N21 | H34 | 123.2° | 124.3° |
| C15 | C10 | C11 | 108.2° | 109.5° |
| C10 | C15 | N16 | 120.1° | 120.0° |
| C15 | C10 | H6 | 108.6° | 109.5° |
| C10 | C11 | C12 | 114.1° | 109.5° |
| C10 | C11 | H4 | 108.3° | 109.5° |
| C10 | C11 | H5 | 108.3° | 109.5° |
| C11 | C10 | H6 | 108.6° | 109.5° |
| C20 | C19 | C18 | 112.3° | 110.5° |
| C19 | C20 | O24 | 126.2° | 124.9° |
| C20 | C19 | H14 | 108.1° | 110.5° |
| C19 | C18 | C17 | 110.9° | 109.4° |
| C19 | C18 | H12 | 109.1° | 109.5° |
| C19 | C18 | H13 | 109.1° | 109.5° |
| C18 | C19 | H14 | 107.9° | 110.4° |
| C15 | N16 | C17 | 124.2° | 120.0° |
| C15 | N16 | H43 | 117.9° | 119.9° |
| C11 | C12 | C14 | 113.6° | 109.5° |
| C11 | C12 | C13 | 111.9° | 109.4° |
| C12 | C11 | H4 | 108.3° | 109.5° |
| C12 | C11 | H5 | 108.3° | 109.4° |
| C11 | C12 | H7 | 108.2° | 109.5° |
| C14 | C12 | C13 | 106.3° | 109.5° |
| C12 | C14 | H1 | 109.5° | 109.4° |
| C12 | C14 | H2 | 109.5° | 109.4° |
| C12 | C14 | H3 | 109.5° | 109.5° |
| C14 | C12 | H7 | 108.3° | 109.5° |
| C13 | C12 | H7 | 108.3° | 109.4° |
| C12 | C13 | H8 | 109.5° | 109.5° |
| C12 | C13 | H9 | 109.4° | 109.5° |
| C12 | C13 | H10 | 109.5° | 109.4° |
| N16 | C17 | C18 | 111.9° | 109.5° |
| N16 | C17 | C25 | 108.6° | 109.5° |
| N16 | C17 | H11 | 110.6° | 109.5° |
| C17 | N16 | H43 | 117.9° | 120.1° |
| C18 | C17 | C25 | 108.8° | 109.4° |
| C18 | C17 | H11 | 108.3° | 109.5° |
| C17 | C18 | H12 | 109.1° | 109.5° |
| C17 | C18 | H13 | 109.1° | 109.5° |
| C17 | C25 | O26 | 103.6° | 109.4° |
| C25 | C17 | H11 | 108.6° | 109.4° |
| C17 | C25 | S1 | 111.3° | 109.4° |
| C17 | C25 | H20 | 106.5° | 109.5° |
| O26 | C25 | S1 | 111.3° | 109.4° |
| O26 | C25 | H20 | 108.7° | 109.5° |
| C25 | O26 | H44 | 109.5° | 114.0° |
| H1 | C14 | H2 | 109.4° | 109.5° |
| H1 | C14 | H3 | 109.5° | 109.6° |
| H2 | C14 | H3 | 109.5° | 109.4° |
| H4 | C11 | H5 | 109.5° | 109.4° |
| H8 | C13 | H9 | 109.5° | 109.4° |
| H8 | C13 | H10 | 109.4° | 109.5° |
| H9 | C13 | H10 | 109.5° | 109.5° |
| H12 | C18 | H13 | 109.4° | 109.5° |
| H15 | C22 | H16 | 109.5° | 110.3° |
| H17 | C23 | H18 | 109.5° | 110.9° |
| S1 | C25 | H20 | 114.7° | 109.5° |
| C25 | S1 | O2 | 62.6° | 104.4° |
| C25 | S1 | O3 | 62.6° | 110.5° |
| C25 | S1 | O1 | 62.6° | 110.6° |
| H21 | C30 | H22 | 109.5° | 109.5° |
| H24 | C32 | H25 | 109.5° | 109.5° |
| H26 | C33 | H27 | 109.5° | 109.4° |
| H28 | C34 | H29 | 109.5° | 109.5° |
| H30 | C35 | H31 | 109.5° | 109.5° |
| H32 | C36 | H33 | 109.5° | 109.5° |
| H35 | C03 | H36 | 109.4° | 110.6° |
| H37 | C04 | H38 | 109.5° | 110.9° |
| H40 | C06 | H41 | 109.5° | 109.5° |
| O2 | S1 | O3 | 0.0° | 104.2° |
| O2 | S1 | O1 | 0.0° | 104.3° |
| S1 | O2 | H19 | 90.0° | 114.0° |
| O3 | S1 | O1 | 0.0° | 121.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C36 | C35 | C34 | H30 | 120.6° | 120.0° |
| C36 | C35 | C34 | H31 | 120.6° | 120.0° |
| C35 | C36 | C31 | H32 | 120.4° | 120.0° |
| C35 | C36 | C31 | H33 | 120.4° | 120.0° |
| C36 | C35 | C34 | C33 | 48.2° | 59.9° |
| C35 | C36 | C31 | C30 | 179.1° | 180.0° |
| C35 | C36 | C31 | C32 | 56.6° | 60.1° |
| C35 | C36 | C31 | H23 | 61.8° | 60.0° |
| C36 | C35 | C34 | H28 | 168.5° | 60.0° |
| C36 | C35 | C34 | H29 | 72.2° | 180.0° |
| C36 | C35 | H30 | H31 | 118.1° | 120.0° |
| C35 | C36 | H32 | H33 | 118.7° | 120.0° |
| C34 | C35 | C36 | C31 | 53.0° | 60.0° |
| C35 | C34 | C33 | H28 | 120.3° | 120.0° |
| C35 | C34 | C33 | H29 | 120.3° | 120.0° |
| C35 | C34 | C33 | C32 | 49.5° | 60.0° |
| C35 | C34 | C33 | H26 | 70.9° | 180.0° |
| C35 | C34 | C33 | H27 | 169.9° | 60.1° |
| C35 | C34 | H28 | H29 | 118.9° | 120.0° |
| C34 | C35 | H30 | H31 | 118.1° | 120.0° |
| C34 | C35 | C36 | H32 | 67.4° | 180.0° |
| C34 | C35 | C36 | H33 | 173.5° | 60.0° |
| C36 | C31 | C30 | C32 | 120.2° | 119.9° |
| C36 | C31 | C30 | H23 | 119.3° | 120.0° |
| C36 | C31 | C32 | H23 | 118.5° | 120.0° |
| C36 | C31 | C30 | N29 | 136.4° | 65.0° |
| C36 | C31 | C32 | C33 | 58.5° | 60.0° |
| C36 | C31 | C30 | H21 | 15.1° | 174.9° |
| C36 | C31 | C30 | H22 | 102.2° | 55.0° |
| C36 | C31 | C32 | H24 | 61.9° | 60.0° |
| C36 | C31 | C32 | H25 | 178.8° | 180.0° |
| C31 | C36 | C35 | H30 | 67.6° | 180.0° |
| C31 | C36 | C35 | H31 | 173.6° | 59.9° |
| C31 | C36 | H32 | H33 | 118.7° | 120.0° |
| C34 | C33 | C32 | C31 | 56.2° | 60.0° |
| C34 | C33 | C32 | H26 | 120.4° | 120.0° |
| C34 | C33 | C32 | H27 | 120.4° | 120.0° |
| C34 | C33 | C32 | H24 | 64.2° | 60.0° |
| C34 | C33 | C32 | H25 | 176.6° | 180.0° |
| C34 | C33 | H26 | H27 | 118.6° | 119.9° |
| C33 | C34 | H28 | H29 | 118.9° | 120.0° |
| C33 | C34 | C35 | H30 | 72.4° | 179.9° |
| C33 | C34 | C35 | H31 | 168.8° | 60.0° |
| C30 | C31 | C32 | H23 | 120.3° | 120.0° |
| C31 | C30 | N29 | H21 | 121.3° | 120.0° |
| C31 | C30 | N29 | H22 | 121.3° | 119.9° |
| C30 | C31 | C32 | C33 | 179.7° | 180.0° |
| C31 | C30 | N29 | C02 | 104.7° | 90.1° |
| C31 | C30 | N29 | C05 | 73.6° | 90.0° |
| C31 | C30 | H21 | H22 | 115.8° | 120.0° |
| C30 | C31 | C32 | H24 | 59.3° | 60.0° |
| C30 | C31 | C32 | H25 | 60.0° | 60.0° |
| C30 | C31 | C36 | H32 | 58.7° | 60.0° |
| C30 | C31 | C36 | H33 | 60.4° | 60.0° |
| C32 | C31 | C30 | N29 | 16.2° | 175.1° |
| C31 | C32 | C33 | H24 | 120.4° | 120.0° |
| C31 | C32 | C33 | H25 | 120.4° | 120.0° |
| C32 | C31 | C30 | H21 | 105.1° | 55.0° |
| C32 | C31 | C30 | H22 | 137.5° | 65.0° |
| C31 | C32 | H24 | H25 | 118.8° | 120.0° |
| C31 | C32 | C33 | H26 | 64.3° | 179.9° |
| C31 | C32 | C33 | H27 | 176.6° | 60.0° |
| C32 | C31 | C36 | H32 | 63.9° | 180.0° |
| C32 | C31 | C36 | H33 | 177.0° | 60.0° |
| C30 | N29 | C02 | O01 | 1.1° | 0.6° |
| C30 | N29 | C02 | C05 | 178.6° | 179.9° |
| C30 | N29 | C02 | C03 | 179.1° | 179.6° |
| C30 | N29 | C05 | C06 | 33.4° | 78.0° |
| C30 | N29 | C05 | C04 | 160.6° | 163.0° |
| N29 | C30 | H21 | H22 | 115.7° | 120.1° |
| N29 | C30 | C31 | H23 | 104.3° | 55.0° |
| C30 | N29 | C05 | H39 | 87.5° | 44.0° |
| O01 | C02 | N29 | C03 | 178.0° | 179.8° |
| O01 | C02 | N29 | C05 | 179.7° | 179.4° |
| O01 | C02 | C03 | C04 | 160.5° | 164.0° |
| O01 | C02 | C03 | H35 | 80.6° | 45.4° |
| O01 | C02 | C03 | H36 | 41.6° | 77.3° |
| C33 | C32 | C31 | H23 | 60.0° | 60.0° |
| C33 | C32 | H24 | H25 | 118.7° | 120.0° |
| C32 | C33 | H26 | H27 | 118.6° | 120.0° |
| C32 | C33 | C34 | H28 | 169.8° | 60.0° |
| C32 | C33 | C34 | H29 | 70.9° | 180.0° |
| C02 | N29 | C05 | C06 | 148.1° | 102.0° |
| C02 | N29 | C05 | C04 | 21.0° | 17.1° |
| N29 | C02 | C03 | C04 | 17.6° | 16.2° |
| C02 | N29 | C30 | H21 | 16.6° | 29.9° |
| C02 | N29 | C30 | H22 | 133.9° | 150.0° |
| N29 | C02 | C03 | H35 | 101.3° | 134.8° |
| N29 | C02 | C03 | H36 | 136.4° | 102.4° |
| C02 | N29 | C05 | H39 | 90.9° | 136.0° |
| C05 | N29 | C02 | C03 | 2.3° | 0.4° |
| N29 | C05 | C06 | C04 | 120.2° | 116.1° |
| N29 | C05 | C06 | H39 | 121.1° | 122.0° |
| N29 | C05 | C06 | O07 | 108.2° | 62.5° |
| N29 | C05 | C04 | H39 | 112.3° | 119.0° |
| N29 | C05 | C04 | C03 | 30.9° | 25.4° |
| C05 | N29 | C30 | H21 | 165.1° | 150.0° |
| C05 | N29 | C30 | H22 | 47.8° | 29.9° |
| N29 | C05 | C04 | H37 | 88.3° | 92.7° |
| N29 | C05 | C04 | H38 | 150.2° | 143.5° |
| N29 | C05 | C06 | H40 | 131.4° | 57.5° |
| N29 | C05 | C06 | H41 | 12.1° | 177.5° |
| C02 | C03 | C04 | C05 | 29.9° | 24.8° |
| C02 | C03 | C04 | H35 | 118.9° | 118.6° |
| C02 | C03 | C04 | H36 | 118.9° | 118.7° |
| C02 | C03 | H35 | H36 | 123.3° | 122.7° |
| C02 | C03 | C04 | H37 | 89.4° | 93.3° |
| C02 | C03 | C04 | H38 | 149.2° | 142.9° |
| C05 | C06 | O07 | H40 | 120.3° | 120.0° |
| C05 | C06 | O07 | H41 | 120.3° | 120.0° |
| C06 | C05 | C04 | H39 | 118.7° | 121.9° |
| C06 | C05 | C04 | C03 | 159.9° | 93.6° |
| C05 | C06 | O07 | C08 | 96.9° | 180.0° |
| C06 | C05 | C04 | H37 | 40.7° | 148.3° |
| C06 | C05 | C04 | H38 | 80.8° | 24.4° |
| C05 | C06 | H40 | H41 | 118.9° | 120.0° |
| O07 | C06 | C05 | C04 | 131.5° | 53.6° |
| C06 | O07 | C08 | N09 | 71.5° | 180.0° |
| C06 | O07 | C08 | O28 | 108.2° | 0.0° |
| O07 | C06 | C05 | H39 | 12.9° | 175.5° |
| O07 | C06 | H40 | H41 | 119.0° | 120.0° |
| C05 | C04 | C03 | H37 | 119.3° | 118.1° |
| C05 | C04 | C03 | H38 | 119.3° | 118.1° |
| C05 | C04 | C03 | H35 | 89.0° | 143.4° |
| C05 | C04 | C03 | H36 | 148.8° | 93.9° |
| C05 | C04 | H37 | H38 | 122.2° | 123.9° |
| C04 | C05 | C06 | H40 | 11.2° | 173.6° |
| C04 | C05 | C06 | H41 | 108.1° | 66.4° |
| C04 | C03 | H35 | H36 | 123.2° | 122.6° |
| C03 | C04 | H37 | H38 | 122.2° | 123.7° |
| C03 | C04 | C05 | H39 | 81.4° | 144.5° |
| O07 | C08 | N09 | O28 | 179.7° | 179.9° |
| O07 | C08 | N09 | C10 | 177.9° | 174.8° |
| C08 | O07 | C06 | H40 | 23.4° | 60.0° |
| C08 | O07 | C06 | H41 | 142.8° | 60.0° |
| O07 | C08 | N09 | H42 | 2.1° | 5.3° |
| C08 | N09 | C10 | H42 | 180.0° | 179.9° |
| C08 | N09 | C10 | C15 | 76.9° | 152.4° |
| C08 | N09 | C10 | C11 | 163.3° | 87.6° |
| C08 | N09 | C10 | H6 | 44.7° | 32.4° |
| O28 | C08 | N09 | C10 | 2.4° | 5.1° |
| O28 | C08 | N09 | H42 | 177.6° | 174.8° |
| C23 | C22 | N21 | H15 | 119.1° | 118.9° |
| C23 | C22 | N21 | H16 | 119.0° | 119.1° |
| C22 | C23 | C19 | H17 | 119.5° | 118.2° |
| C22 | C23 | C19 | H18 | 119.5° | 118.0° |
| C23 | C22 | N21 | C20 | 12.6° | 16.9° |
| C22 | C23 | C19 | C20 | 18.3° | 24.8° |
| C22 | C23 | C19 | C18 | 105.4° | 93.9° |
| C22 | C23 | C19 | H14 | 132.2° | 143.5° |
| C23 | C22 | H15 | H16 | 122.7° | 122.0° |
| C22 | C23 | H17 | H18 | 121.3° | 123.8° |
| C23 | C22 | N21 | H34 | 167.4° | 163.0° |
| N21 | C22 | C23 | C19 | 19.1° | 25.4° |
| C22 | N21 | C20 | H34 | 180.0° | 180.0° |
| C22 | N21 | C20 | C19 | 0.8° | 0.4° |
| C22 | N21 | C20 | O24 | 179.6° | 179.6° |
| N21 | C22 | H15 | H16 | 122.7° | 122.0° |
| N21 | C22 | C23 | H17 | 100.5° | 143.5° |
| N21 | C22 | C23 | H18 | 138.6° | 92.7° |
| N09 | C10 | C15 | O27 | 39.0° | 11.7° |
| N09 | C10 | C15 | C11 | 119.9° | 120.0° |
| N09 | C10 | C15 | H6 | 122.4° | 120.0° |
| N09 | C10 | C11 | H6 | 119.5° | 120.0° |
| N09 | C10 | C15 | N16 | 139.4° | 168.3° |
| N09 | C10 | C11 | C12 | 59.5° | 170.4° |
| N09 | C10 | C11 | H4 | 61.2° | 50.3° |
| N09 | C10 | C11 | H5 | 179.8° | 69.7° |
| C23 | C19 | C20 | N21 | 11.3° | 16.3° |
| C23 | C19 | C20 | C18 | 127.3° | 118.6° |
| C23 | C19 | C20 | H14 | 113.8° | 118.9° |
| C23 | C19 | C18 | H14 | 122.5° | 122.7° |
| C23 | C19 | C20 | O24 | 168.3° | 163.8° |
| C23 | C19 | C18 | C17 | 71.6° | 178.8° |
| C23 | C19 | C18 | H12 | 48.6° | 61.2° |
| C23 | C19 | C18 | H13 | 168.1° | 58.8° |
| C19 | C23 | C22 | H15 | 100.0° | 93.6° |
| C19 | C23 | C22 | H16 | 138.1° | 144.4° |
| C19 | C23 | H17 | H18 | 121.3° | 123.8° |
| O27 | C15 | C10 | N16 | 178.3° | 180.0° |
| O27 | C15 | C10 | C11 | 80.9° | 108.3° |
| O27 | C15 | N16 | C17 | 1.0° | 6.2° |
| O27 | C15 | C10 | H6 | 161.4° | 131.7° |
| O27 | C15 | N16 | H43 | 179.0° | 173.8° |
| N21 | C20 | C19 | O24 | 179.6° | 180.0° |
| N21 | C20 | C19 | C18 | 116.0° | 102.4° |
| N21 | C20 | C19 | H14 | 125.1° | 135.1° |
| C20 | N21 | C22 | H15 | 106.5° | 102.0° |
| C20 | N21 | C22 | H16 | 131.6° | 136.0° |
| C15 | C10 | C11 | H6 | 117.7° | 120.0° |
| C15 | C10 | C11 | C12 | 177.7° | 69.6° |
| C10 | C15 | N16 | C17 | 179.3° | 173.7° |
| C15 | C10 | C11 | H4 | 61.6° | 170.3° |
| C15 | C10 | C11 | H5 | 57.0° | 50.3° |
| C15 | C10 | N09 | H42 | 103.1° | 27.5° |
| C10 | C15 | N16 | H43 | 0.7° | 6.2° |
| C11 | C10 | C15 | N16 | 100.8° | 71.7° |
| C10 | C11 | C12 | H4 | 120.7° | 120.1° |
| C10 | C11 | C12 | H5 | 120.7° | 120.0° |
| C10 | C11 | C12 | C14 | 170.5° | 174.2° |
| C10 | C11 | C12 | C13 | 50.0° | 65.9° |
| C10 | C11 | H4 | H5 | 117.9° | 120.0° |
| C10 | C11 | C12 | H7 | 69.2° | 54.1° |
| C11 | C10 | N09 | H42 | 16.7° | 92.5° |
| C20 | C19 | C18 | H14 | 119.0° | 122.5° |
| C20 | C19 | C18 | C17 | 169.8° | 66.4° |
| C20 | C19 | C18 | H12 | 70.0° | 53.5° |
| C20 | C19 | C18 | H13 | 49.6° | 173.5° |
| C20 | C19 | C23 | H17 | 101.2° | 142.9° |
| C20 | C19 | C23 | H18 | 137.9° | 93.3° |
| C19 | C20 | N21 | H34 | 179.1° | 179.6° |
| C18 | C19 | C20 | O24 | 64.4° | 77.6° |
| C19 | C18 | C17 | N16 | 54.8° | 65.0° |
| C19 | C18 | C17 | H12 | 120.2° | 120.0° |
| C19 | C18 | C17 | H13 | 120.2° | 120.0° |
| C19 | C18 | C17 | C25 | 174.8° | 175.0° |
| C19 | C18 | C17 | H11 | 67.4° | 55.0° |
| C19 | C18 | H12 | H13 | 119.3° | 120.0° |
| C18 | C19 | C23 | H17 | 135.1° | 24.2° |
| C18 | C19 | C23 | H18 | 14.2° | 148.0° |
| C15 | N16 | C17 | H43 | 180.0° | 180.0° |
| C15 | N16 | C17 | C18 | 115.7° | 155.0° |
| C15 | N16 | C17 | C25 | 124.2° | 85.0° |
| N16 | C15 | C10 | H6 | 17.0° | 48.3° |
| C15 | N16 | C17 | H11 | 5.2° | 34.9° |
| O24 | C20 | C19 | H14 | 54.5° | 44.9° |
| O24 | C20 | N21 | H34 | 0.4° | 0.4° |
| C11 | C12 | C14 | C13 | 123.5° | 120.0° |
| C11 | C12 | C14 | H7 | 120.2° | 120.1° |
| C11 | C12 | C13 | H7 | 119.2° | 120.0° |
| C11 | C12 | C14 | H1 | 180.0° | 60.1° |
| C11 | C12 | C14 | H2 | 60.0° | 180.0° |
| C11 | C12 | C14 | H3 | 60.0° | 60.0° |
| C12 | C11 | H4 | H5 | 117.9° | 120.0° |
| C12 | C11 | C10 | H6 | 60.0° | 50.4° |
| C11 | C12 | C13 | H8 | 180.0° | 179.6° |
| C11 | C12 | C13 | H9 | 60.0° | 60.4° |
| C11 | C12 | C13 | H10 | 60.0° | 59.6° |
| C14 | C12 | C13 | H7 | 116.2° | 120.0° |
| C12 | C14 | H1 | H2 | 120.0° | 119.9° |
| C12 | C14 | H1 | H3 | 120.0° | 120.0° |
| C12 | C14 | H2 | H3 | 120.0° | 120.0° |
| C14 | C12 | C11 | H4 | 68.9° | 65.7° |
| C14 | C12 | C11 | H5 | 49.7° | 54.2° |
| C14 | C12 | C13 | H8 | 55.4° | 59.6° |
| C14 | C12 | C13 | H9 | 64.6° | 179.6° |
| C14 | C12 | C13 | H10 | 175.4° | 60.4° |
| C13 | C12 | C14 | H1 | 56.5° | 180.0° |
| C13 | C12 | C14 | H2 | 176.5° | 60.0° |
| C13 | C12 | C14 | H3 | 63.6° | 59.9° |
| C13 | C12 | C11 | H4 | 170.7° | 54.2° |
| C13 | C12 | C11 | H5 | 70.7° | 174.2° |
| C12 | C13 | H8 | H9 | 120.0° | 120.0° |
| C12 | C13 | H8 | H10 | 120.0° | 120.0° |
| C12 | C13 | H9 | H10 | 120.0° | 120.0° |
| N16 | C17 | C18 | C25 | 120.0° | 120.0° |
| N16 | C17 | C18 | H11 | 122.1° | 120.1° |
| N16 | C17 | C25 | H11 | 120.3° | 120.0° |
| N16 | C17 | C25 | O26 | 63.5° | 65.0° |
| N16 | C17 | C18 | H12 | 175.0° | 55.0° |
| N16 | C17 | C18 | H13 | 65.5° | 174.9° |
| N16 | C17 | C25 | S1 | 56.2° | 55.0° |
| N16 | C17 | C25 | H20 | 178.1° | 175.0° |
| C18 | C17 | C25 | H11 | 117.6° | 120.0° |
| C18 | C17 | C25 | O26 | 174.4° | 175.0° |
| C17 | C18 | H12 | H13 | 119.3° | 120.0° |
| C17 | C18 | C19 | H14 | 50.8° | 56.1° |
| C18 | C17 | C25 | S1 | 65.9° | 65.0° |
| C18 | C17 | C25 | H20 | 59.8° | 55.0° |
| C18 | C17 | N16 | H43 | 64.3° | 25.0° |
| C17 | C25 | O26 | S1 | 119.7° | 119.9° |
| C17 | C25 | O26 | H20 | 113.0° | 120.0° |
| C25 | C17 | C18 | H12 | 65.0° | 65.0° |
| C25 | C17 | C18 | H13 | 54.5° | 55.0° |
| C17 | C25 | S1 | H20 | 121.0° | 120.0° |
| C25 | C17 | N16 | H43 | 55.8° | 95.0° |
| C17 | C25 | O26 | H44 | 180.0° | 60.0° |
| C17 | C25 | S1 | O2 | 79.2° | 180.0° |
| C17 | C25 | S1 | O3 | 79.2° | 68.5° |
| C17 | C25 | S1 | O1 | 79.2° | 68.4° |
| O26 | C25 | C17 | H11 | 56.7° | 55.0° |
| O26 | C25 | S1 | H20 | 124.0° | 120.1° |
| O26 | C25 | S1 | O2 | 165.8° | 60.1° |
| O26 | C25 | S1 | O3 | 165.8° | 171.6° |
| O26 | C25 | S1 | O1 | 165.8° | 51.6° |
| H1 | C14 | H2 | H3 | 119.9° | 120.1° |
| H1 | C14 | C12 | H7 | 59.8° | 60.0° |
| H2 | C14 | C12 | H7 | 60.2° | 60.0° |
| H3 | C14 | C12 | H7 | 179.8° | 179.9° |
| H4 | C11 | C10 | H6 | 179.3° | 69.7° |
| H4 | C11 | C12 | H7 | 51.5° | 174.2° |
| H5 | C11 | C10 | H6 | 60.7° | 170.3° |
| H5 | C11 | C12 | H7 | 170.1° | 65.8° |
| H6 | C10 | N09 | H42 | 135.3° | 147.5° |
| H7 | C12 | C13 | H8 | 60.8° | 60.4° |
| H7 | C12 | C13 | H9 | 179.2° | 59.6° |
| H7 | C12 | C13 | H10 | 59.2° | 179.6° |
| H8 | C13 | H9 | H10 | 120.0° | 120.0° |
| H11 | C17 | C18 | H12 | 52.8° | 175.0° |
| H11 | C17 | C18 | H13 | 172.4° | 65.0° |
| H11 | C17 | C25 | S1 | 176.5° | 175.0° |
| H11 | C17 | C25 | H20 | 57.8° | 65.0° |
| H11 | C17 | N16 | H43 | 174.9° | 145.0° |
| H12 | C18 | C19 | H14 | 171.0° | 176.1° |
| H13 | C18 | C19 | H14 | 69.4° | 63.9° |
| H14 | C19 | C23 | H17 | 12.7° | 98.3° |
| H14 | C19 | C23 | H18 | 108.3° | 25.5° |
| H15 | C22 | C23 | H17 | 140.5° | 24.6° |
| H15 | C22 | C23 | H18 | 19.6° | 148.4° |
| H15 | C22 | N21 | H34 | 73.5° | 78.1° |
| H16 | C22 | C23 | H17 | 18.6° | 97.4° |
| H16 | C22 | C23 | H18 | 102.3° | 26.4° |
| H16 | C22 | N21 | H34 | 48.4° | 44.0° |
| S1 | C25 | O26 | H44 | 60.3° | 59.9° |
| C25 | S1 | O2 | O3 | 90.0° | 116.0° |
| C25 | S1 | O2 | O1 | 90.0° | 116.1° |
| C25 | S1 | O3 | O1 | 90.0° | 131.6° |
| C25 | S1 | O2 | H19 | 90.0° | 180.0° |
| H20 | C25 | O26 | H44 | 67.0° | 180.0° |
| H20 | C25 | S1 | O2 | 41.8° | 60.0° |
| H20 | C25 | S1 | O3 | 41.8° | 51.5° |
| H20 | C25 | S1 | O1 | 41.8° | 171.6° |
| H21 | C30 | C31 | H23 | 134.4° | 65.0° |
| H22 | C30 | C31 | H23 | 17.0° | 175.0° |
| H23 | C31 | C32 | H24 | 179.6° | 180.0° |
| H23 | C31 | C32 | H25 | 60.4° | 60.0° |
| H23 | C31 | C36 | H32 | 177.7° | 60.0° |
| H23 | C31 | C36 | H33 | 58.6° | NaN° |
| H24 | C32 | C33 | H26 | 175.3° | 60.0° |
| H24 | C32 | C33 | H27 | 56.2° | 180.0° |
| H25 | C32 | C33 | H26 | 56.1° | 60.0° |
| H25 | C32 | C33 | H27 | 63.0° | 60.0° |
| H26 | C33 | C34 | H28 | 49.4° | 60.1° |
| H26 | C33 | C34 | H29 | 168.7° | 59.9° |
| H27 | C33 | C34 | H28 | 69.7° | 180.0° |
| H27 | C33 | C34 | H29 | 49.6° | 60.0° |
| H28 | C34 | C35 | H30 | 47.9° | 60.0° |
| H28 | C34 | C35 | H31 | 70.9° | 179.9° |
| H29 | C34 | C35 | H30 | 167.2° | 60.0° |
| H29 | C34 | C35 | H31 | 48.4° | 60.0° |
| H30 | C35 | C36 | H32 | 172.0° | 60.0° |
| H30 | C35 | C36 | H33 | 52.8° | 60.0° |
| H31 | C35 | C36 | H32 | 53.2° | 60.0° |
| H31 | C35 | C36 | H33 | 65.9° | 180.0° |
| H35 | C03 | C04 | H37 | 151.8° | 25.3° |
| H35 | C03 | C04 | H38 | 30.3° | 98.4° |
| H36 | C03 | C04 | H37 | 29.5° | 148.0° |
| H36 | C03 | C04 | H38 | 92.0° | 24.3° |
| H37 | C04 | C05 | H39 | 159.4° | 26.4° |
| H38 | C04 | C05 | H39 | 37.9° | 97.5° |
| H39 | C05 | C06 | H40 | 107.5° | 64.5° |
| H39 | C05 | C06 | H41 | 133.3° | 55.5° |
| O2 | S1 | O3 | O1 | 90.0° | 116.7° |
| O3 | S1 | O2 | H19 | 90.0° | 64.0° |
| O1 | S1 | O2 | H19 | 90.0° | 63.9° |
