A1AGX
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 | 1.46Å | 1.48Å | |
| C33 | C32 | sing | 1.53Å | 1.53Å | |
| O01 | C02 | doub | 1.21Å | 1.23Å | |
| 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 | 1.55Å | 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 | 1.54Å | 1.55Å | |
| C22 | N21 | sing | 1.47Å | 1.44Å | |
| N09 | C10 | sing | 1.46Å | 1.46Å | |
| C23 | C19 | sing | 1.55Å | 1.54Å | |
| O27 | C15 | doub | 1.21Å | 1.22Å | |
| N21 | C20 | sing | 1.34Å | 1.37Å | |
| C10 | C15 | sing | 1.51Å | 1.55Å | |
| C10 | C11 | sing | 1.53Å | 1.56Å | |
| C19 | C20 | sing | 1.51Å | 1.53Å | |
| C19 | C18 | sing | 1.53Å | 1.54Å | |
| C15 | N16 | sing | 1.35Å | 1.39Å | |
| C20 | O24 | doub | 1.21Å | 1.23Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | C14 | sing | 1.53Å | 1.52Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| N16 | C17 | sing | 1.47Å | 1.44Å | |
| C17 | C18 | sing | 1.53Å | 1.60Å | |
| C17 | C25 | sing | 1.53Å | 1.57Å | |
| C25 | O26 | sing | 1.43Å | 1.40Å | |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| N21 | H17 | sing | 0.97Å | 1.00Å | |
| C22 | H18 | sing | 1.09Å | 1.10Å | |
| C22 | H19 | sing | 1.09Å | 1.10Å | |
| C03 | H20 | sing | 1.09Å | 1.10Å | |
| C03 | H21 | sing | 1.09Å | 1.10Å | |
| C04 | H22 | sing | 1.09Å | 1.10Å | |
| C04 | H23 | sing | 1.09Å | 1.10Å | |
| C05 | H24 | sing | 1.09Å | 1.10Å | |
| C06 | H25 | sing | 1.09Å | 1.10Å | |
| C06 | H26 | sing | 1.09Å | 1.10Å | |
| C25 | H27 | sing | 1.09Å | 1.10Å | |
| C25 | S1 | sing | 1.81Å | 1.07Å | |
| C30 | H29 | sing | 1.09Å | 1.10Å | |
| C30 | 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 | |
| C33 | H34 | sing | 1.09Å | 1.10Å | |
| C33 | H35 | sing | 1.09Å | 1.10Å | |
| C34 | H36 | sing | 1.09Å | 1.10Å | |
| C34 | H37 | sing | 1.09Å | 1.10Å | |
| C35 | H38 | sing | 1.09Å | 1.10Å | |
| C35 | H39 | sing | 1.09Å | 1.10Å | |
| C36 | H40 | sing | 1.09Å | 1.10Å | |
| C36 | 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 | O3 | doub | 1.42Å | 19.73Å | |
| S1 | O1 | doub | 1.42Å | 19.73Å | |
| S1 | O2 | sing | 1.52Å | 19.73Å | |
| O2 | H28 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C36 | C35 | C34 | 113.5° | 109.5° |
| C35 | C36 | C31 | 112.4° | 109.5° |
| C36 | C35 | H38 | 108.4° | 109.4° |
| C36 | C35 | H39 | 108.4° | 109.5° |
| C35 | C36 | H40 | 108.7° | 109.5° |
| C35 | C36 | H41 | 108.7° | 109.5° |
| C35 | C34 | C33 | 111.8° | 109.5° |
| C35 | C34 | H36 | 108.9° | 109.5° |
| C35 | C34 | H37 | 108.9° | 109.5° |
| C34 | C35 | H38 | 108.5° | 109.4° |
| C34 | C35 | H39 | 108.4° | 109.5° |
| C36 | C31 | C30 | 109.9° | 109.5° |
| C36 | C31 | C32 | 108.2° | 109.5° |
| C36 | C31 | H31 | 109.1° | 109.5° |
| C31 | C36 | H40 | 108.7° | 109.5° |
| C31 | C36 | H41 | 108.8° | 109.4° |
| C34 | C33 | C32 | 112.3° | 109.5° |
| C34 | C33 | H34 | 108.7° | 109.5° |
| C34 | C33 | H35 | 108.8° | 109.5° |
| C33 | C34 | H36 | 108.9° | 109.4° |
| C33 | C34 | H37 | 108.9° | 109.5° |
| C30 | C31 | C32 | 112.0° | 109.5° |
| C31 | C30 | N29 | 118.8° | 109.4° |
| C31 | C30 | H29 | 107.1° | 109.5° |
| C31 | C30 | H30 | 107.1° | 109.4° |
| C30 | C31 | H31 | 108.7° | 109.5° |
| C31 | C32 | C33 | 112.3° | 109.5° |
| C32 | C31 | H31 | 109.0° | 109.4° |
| C31 | C32 | H32 | 108.8° | 109.4° |
| C31 | C32 | H33 | 108.8° | 109.5° |
| C30 | N29 | C02 | 121.5° | 124.4° |
| C30 | N29 | C05 | 128.2° | 124.3° |
| N29 | C30 | H29 | 107.1° | 109.5° |
| N29 | C30 | H30 | 107.1° | 109.5° |
| C33 | C32 | H32 | 108.7° | 109.4° |
| C33 | C32 | H33 | 108.8° | 109.5° |
| C32 | C33 | H34 | 108.8° | 109.4° |
| C32 | C33 | H35 | 108.8° | 109.4° |
| O01 | C02 | N29 | 125.6° | 124.9° |
| O01 | C02 | C03 | 123.6° | 125.0° |
| C02 | N29 | C05 | 110.3° | 111.3° |
| N29 | C02 | C03 | 110.7° | 110.1° |
| N29 | C05 | C06 | 118.1° | 110.3° |
| N29 | C05 | C04 | 101.6° | 105.5° |
| N29 | C05 | H24 | 107.4° | 110.2° |
| C02 | C03 | C04 | 102.5° | 104.2° |
| C02 | C03 | H20 | 111.2° | 110.5° |
| C02 | C03 | H21 | 111.2° | 110.5° |
| C05 | C06 | O07 | 111.5° | 109.5° |
| C06 | C05 | C04 | 115.4° | 110.3° |
| C06 | C05 | H24 | 107.0° | 110.3° |
| C05 | C06 | H25 | 109.0° | 109.5° |
| C05 | C06 | H26 | 109.0° | 109.4° |
| C06 | O07 | C08 | 120.6° | 117.0° |
| O07 | C06 | H25 | 109.0° | 109.5° |
| O07 | C06 | H26 | 109.0° | 109.4° |
| C05 | C04 | C03 | 104.7° | 101.7° |
| C05 | C04 | H22 | 110.7° | 111.0° |
| C05 | C04 | H23 | 110.7° | 111.0° |
| C04 | C05 | H24 | 106.8° | 110.2° |
| C04 | C03 | H20 | 111.2° | 110.5° |
| C04 | C03 | H21 | 111.2° | 110.5° |
| C03 | C04 | H22 | 110.7° | 111.0° |
| C03 | C04 | H23 | 110.6° | 111.0° |
| O07 | C08 | N09 | 119.7° | 120.0° |
| O07 | C08 | O28 | 119.7° | 120.0° |
| N09 | C08 | O28 | 120.5° | 120.0° |
| C08 | N09 | C10 | 120.3° | 120.0° |
| C08 | N09 | H42 | 119.8° | 120.0° |
| C23 | C22 | N21 | 104.0° | 105.5° |
| C22 | C23 | C19 | 107.2° | 101.8° |
| C22 | C23 | H14 | 110.0° | 110.9° |
| C22 | C23 | H15 | 110.0° | 111.0° |
| C23 | C22 | H18 | 110.8° | 110.3° |
| C23 | C22 | H19 | 110.8° | 110.3° |
| C22 | N21 | C20 | 114.0° | 111.3° |
| C22 | N21 | H17 | 123.0° | 124.4° |
| N21 | C22 | H18 | 110.8° | 110.2° |
| N21 | C22 | H19 | 110.8° | 110.2° |
| N09 | C10 | C15 | 112.3° | 109.5° |
| N09 | C10 | C11 | 108.2° | 109.5° |
| N09 | C10 | H13 | 110.3° | 109.5° |
| C10 | N09 | H42 | 119.9° | 120.0° |
| C23 | C19 | C20 | 102.8° | 104.2° |
| C23 | C19 | C18 | 117.7° | 110.5° |
| C19 | C23 | H14 | 110.1° | 111.0° |
| C19 | C23 | H15 | 110.0° | 111.0° |
| C23 | C19 | H16 | 107.9° | 110.4° |
| O27 | C15 | C10 | 119.6° | 120.0° |
| O27 | C15 | N16 | 119.2° | 120.0° |
| N21 | C20 | C19 | 110.4° | 110.1° |
| N21 | C20 | O24 | 123.7° | 124.9° |
| C20 | N21 | H17 | 123.0° | 124.3° |
| C15 | C10 | C11 | 107.7° | 109.4° |
| C10 | C15 | N16 | 121.2° | 120.0° |
| C15 | C10 | H13 | 109.2° | 109.5° |
| C10 | C11 | C12 | 113.8° | 109.4° |
| C10 | C11 | H1 | 108.3° | 109.5° |
| C10 | C11 | H2 | 108.4° | 109.5° |
| C11 | C10 | H13 | 109.0° | 109.5° |
| C20 | C19 | C18 | 111.9° | 110.5° |
| C19 | C20 | O24 | 125.9° | 124.9° |
| C20 | C19 | H16 | 108.1° | 110.5° |
| C19 | C18 | C17 | 110.8° | 109.4° |
| C19 | C18 | H11 | 109.1° | 109.4° |
| C19 | C18 | H12 | 109.1° | 109.5° |
| C18 | C19 | H16 | 107.9° | 110.6° |
| C15 | N16 | C17 | 123.0° | 120.0° |
| C15 | N16 | H43 | 118.5° | 120.1° |
| C11 | C12 | C14 | 113.7° | 109.4° |
| C11 | C12 | C13 | 111.9° | 109.4° |
| C12 | C11 | H1 | 108.4° | 109.5° |
| C12 | C11 | H2 | 108.3° | 109.5° |
| C11 | C12 | H3 | 108.2° | 109.4° |
| C14 | C12 | C13 | 106.4° | 109.5° |
| C14 | C12 | H3 | 108.3° | 109.5° |
| C12 | C14 | H7 | 109.5° | 109.5° |
| C12 | C14 | H8 | 109.4° | 109.5° |
| C12 | C14 | H9 | 109.5° | 109.5° |
| C13 | C12 | H3 | 108.3° | 109.5° |
| C12 | C13 | H4 | 109.5° | 109.5° |
| C12 | C13 | H5 | 109.5° | 109.5° |
| C12 | C13 | H6 | 109.4° | 109.5° |
| N16 | C17 | C18 | 112.7° | 109.5° |
| N16 | C17 | C25 | 109.0° | 109.5° |
| N16 | C17 | H10 | 110.2° | 109.5° |
| C17 | N16 | H43 | 118.5° | 119.9° |
| C18 | C17 | C25 | 108.3° | 109.5° |
| C18 | C17 | H10 | 108.0° | 109.5° |
| C17 | C18 | H11 | 109.1° | 109.5° |
| C17 | C18 | H12 | 109.1° | 109.5° |
| C17 | C25 | O26 | 103.9° | 109.5° |
| C25 | C17 | H10 | 108.5° | 109.4° |
| C17 | C25 | H27 | 105.8° | 109.5° |
| C17 | C25 | S1 | 112.6° | 109.4° |
| O26 | C25 | H27 | 107.8° | 109.5° |
| O26 | C25 | S1 | 112.6° | 109.5° |
| C25 | O26 | H44 | 109.5° | 114.0° |
| H1 | C11 | H2 | 109.5° | 109.5° |
| H4 | C13 | H5 | 109.5° | 109.5° |
| H4 | C13 | H6 | 109.5° | 109.5° |
| H5 | C13 | H6 | 109.5° | 109.5° |
| H7 | C14 | H8 | 109.5° | 109.5° |
| H7 | C14 | H9 | 109.5° | 109.4° |
| H8 | C14 | H9 | 109.5° | 109.4° |
| H11 | C18 | H12 | 109.5° | 109.5° |
| H14 | C23 | H15 | 109.5° | 110.9° |
| H18 | C22 | H19 | 109.5° | 110.3° |
| H20 | C03 | H21 | 109.5° | 110.5° |
| H22 | C04 | H23 | 109.5° | 110.9° |
| H25 | C06 | H26 | 109.5° | 109.5° |
| H27 | C25 | S1 | 113.5° | 109.5° |
| C25 | S1 | O3 | 58.7° | 110.5° |
| C25 | S1 | O1 | 58.7° | 110.5° |
| C25 | S1 | O2 | 58.7° | 104.5° |
| H29 | C30 | H30 | 109.5° | 109.5° |
| H32 | C32 | H33 | 109.5° | 109.5° |
| H34 | C33 | H35 | 109.5° | 109.5° |
| H36 | C34 | H37 | 109.5° | 109.5° |
| H38 | C35 | H39 | 109.5° | 109.4° |
| H40 | C36 | H41 | 109.5° | 109.5° |
| O3 | S1 | O1 | NaN° | 121.0° |
| O3 | S1 | O2 | NaN° | 104.3° |
| O1 | S1 | O2 | NaN° | 104.3° |
| S1 | O2 | H28 | 90.0° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C36 | C35 | C34 | H38 | 120.6° | 120.0° |
| C36 | C35 | C34 | H39 | 120.6° | 120.1° |
| C35 | C36 | C31 | H40 | 120.4° | 120.0° |
| C35 | C36 | C31 | H41 | 120.4° | 120.0° |
| C36 | C35 | C34 | C33 | 48.6° | 60.0° |
| C35 | C36 | C31 | C30 | 178.6° | 180.0° |
| C35 | C36 | C31 | C32 | 56.1° | 60.0° |
| C35 | C36 | C31 | H31 | 62.3° | 60.0° |
| C36 | C35 | C34 | H36 | 168.9° | 59.9° |
| C36 | C35 | C34 | H37 | 71.7° | 180.0° |
| C36 | C35 | H38 | H39 | 118.1° | 120.0° |
| C35 | C36 | H40 | H41 | 118.6° | 120.1° |
| C34 | C35 | C36 | C31 | 53.0° | 60.0° |
| C35 | C34 | C33 | H36 | 120.4° | 120.0° |
| C35 | C34 | C33 | H37 | 120.3° | 120.0° |
| C35 | C34 | C33 | C32 | 50.0° | 60.0° |
| C35 | C34 | C33 | H34 | 70.5° | 180.0° |
| C35 | C34 | C33 | H35 | 170.4° | 60.0° |
| C35 | C34 | H36 | H37 | 118.9° | 120.1° |
| C34 | C35 | H38 | H39 | 118.1° | 120.0° |
| C34 | C35 | C36 | H40 | 67.4° | 180.0° |
| C34 | C35 | C36 | H41 | 173.5° | 59.9° |
| C36 | C31 | C30 | C32 | 120.2° | 120.0° |
| C36 | C31 | C30 | H31 | 119.3° | 120.0° |
| C36 | C31 | C32 | H31 | 118.5° | 120.0° |
| C36 | C31 | C30 | N29 | 139.2° | 65.0° |
| C36 | C31 | C32 | C33 | 58.1° | 59.9° |
| C36 | C31 | C30 | H29 | 17.8° | 175.0° |
| C36 | C31 | C30 | H30 | 99.5° | 55.0° |
| C36 | C31 | C32 | H32 | 62.2° | 60.0° |
| C36 | C31 | C32 | H33 | 178.6° | 180.0° |
| C31 | C36 | C35 | H38 | 67.6° | 180.0° |
| C31 | C36 | C35 | H39 | 173.6° | 60.1° |
| C31 | C36 | H40 | H41 | 118.7° | 119.9° |
| C34 | C33 | C32 | C31 | 56.3° | 60.0° |
| C34 | C33 | C32 | H34 | 120.4° | 120.0° |
| C34 | C33 | C32 | H35 | 120.4° | 120.0° |
| C34 | C33 | C32 | H32 | 64.1° | 60.0° |
| C34 | C33 | C32 | H33 | 176.8° | 180.0° |
| C34 | C33 | H34 | H35 | 118.7° | 120.0° |
| C33 | C34 | H36 | H37 | 118.9° | 120.0° |
| C33 | C34 | C35 | H38 | 72.0° | 180.0° |
| C33 | C34 | C35 | H39 | 169.2° | 60.1° |
| C30 | C31 | C32 | H31 | 120.2° | 120.0° |
| C31 | C30 | N29 | H29 | 121.3° | 120.0° |
| C31 | C30 | N29 | H30 | 121.3° | 120.0° |
| C30 | C31 | C32 | C33 | 179.4° | 180.0° |
| C31 | C30 | N29 | C02 | 107.2° | 90.0° |
| C31 | C30 | N29 | C05 | 71.0° | 90.0° |
| C31 | C30 | H29 | H30 | 115.8° | 120.0° |
| C30 | C31 | C32 | H32 | 59.0° | 60.1° |
| C30 | C31 | C32 | H33 | 60.2° | 60.0° |
| C30 | C31 | C36 | H40 | 58.2° | 60.0° |
| C30 | C31 | C36 | H41 | 60.9° | 60.0° |
| C32 | C31 | C30 | N29 | 18.9° | 175.0° |
| C31 | C32 | C33 | H32 | 120.4° | 119.9° |
| C31 | C32 | C33 | H33 | 120.5° | 120.0° |
| C32 | C31 | C30 | H29 | 102.4° | 55.0° |
| C32 | C31 | C30 | H30 | 140.3° | 65.0° |
| C31 | C32 | H32 | H33 | 118.7° | 120.0° |
| C31 | C32 | C33 | H34 | 64.1° | 180.0° |
| C31 | C32 | C33 | H35 | 176.8° | 60.1° |
| C32 | C31 | C36 | H40 | 64.3° | 180.0° |
| C32 | C31 | C36 | H41 | 176.6° | 60.0° |
| C30 | N29 | C02 | O01 | 1.1° | 0.7° |
| C30 | N29 | C02 | C05 | 178.5° | 180.0° |
| C30 | N29 | C02 | C03 | 179.1° | 179.6° |
| C30 | N29 | C05 | C06 | 33.5° | 78.0° |
| C30 | N29 | C05 | C04 | 160.7° | 163.0° |
| C30 | N29 | C05 | H24 | 87.4° | 44.0° |
| N29 | C30 | H29 | H30 | 115.7° | 120.0° |
| N29 | C30 | C31 | H31 | 101.5° | 55.0° |
| C33 | C32 | C31 | H31 | 60.4° | 60.0° |
| C33 | C32 | H32 | H33 | 118.7° | 120.1° |
| C32 | C33 | H34 | H35 | 118.7° | 119.9° |
| C32 | C33 | C34 | H36 | 170.4° | 60.0° |
| C32 | C33 | C34 | H37 | 70.3° | 180.0° |
| O01 | C02 | N29 | C03 | 178.1° | 179.7° |
| O01 | C02 | N29 | C05 | 179.6° | 179.3° |
| O01 | C02 | C03 | C04 | 160.7° | 164.0° |
| O01 | C02 | C03 | H20 | 80.4° | 45.3° |
| O01 | C02 | C03 | H21 | 41.8° | 77.2° |
| C02 | N29 | C05 | C06 | 148.1° | 102.0° |
| C02 | N29 | C05 | C04 | 20.9° | 17.1° |
| N29 | C02 | C03 | C04 | 17.4° | 16.3° |
| N29 | C02 | C03 | H20 | 101.5° | 134.9° |
| N29 | C02 | C03 | H21 | 136.3° | 102.5° |
| C02 | N29 | C05 | H24 | 91.0° | 136.0° |
| C02 | N29 | C30 | H29 | 14.1° | 29.9° |
| C02 | N29 | C30 | H30 | 131.4° | 150.0° |
| C05 | N29 | C02 | C03 | 2.3° | 0.4° |
| N29 | C05 | C06 | C04 | 120.3° | 116.1° |
| N29 | C05 | C06 | H24 | 121.1° | 122.0° |
| N29 | C05 | C06 | O07 | 111.1° | 62.6° |
| N29 | C05 | C04 | H24 | 112.3° | 118.9° |
| N29 | C05 | C04 | C03 | 30.7° | 25.5° |
| N29 | C05 | C04 | H22 | 88.5° | 92.7° |
| N29 | C05 | C04 | H23 | 149.9° | 143.5° |
| N29 | C05 | C06 | H25 | 128.6° | 57.5° |
| N29 | C05 | C06 | H26 | 9.2° | 177.5° |
| C05 | N29 | C30 | H29 | 167.6° | 150.0° |
| C05 | N29 | C30 | H30 | 50.3° | 30.0° |
| C02 | C03 | C04 | C05 | 29.7° | 24.8° |
| C02 | C03 | C04 | H20 | 118.9° | 118.7° |
| C02 | C03 | C04 | H21 | 118.9° | 118.7° |
| C02 | C03 | H20 | H21 | 123.2° | 122.6° |
| C02 | C03 | C04 | H22 | 89.6° | 93.3° |
| C02 | C03 | C04 | H23 | 148.9° | 142.9° |
| C05 | C06 | O07 | H25 | 120.3° | 120.0° |
| C05 | C06 | O07 | H26 | 120.3° | 120.0° |
| C06 | C05 | C04 | H24 | 118.7° | 122.0° |
| C06 | C05 | C04 | C03 | 159.7° | 93.6° |
| C05 | C06 | O07 | C08 | 95.6° | 180.0° |
| C06 | C05 | C04 | H22 | 40.5° | 148.2° |
| C06 | C05 | C04 | H23 | 81.1° | 24.5° |
| C05 | C06 | H25 | H26 | 119.1° | 119.9° |
| O07 | C06 | C05 | C04 | 128.5° | 53.5° |
| C06 | O07 | C08 | N09 | 59.7° | 180.0° |
| C06 | O07 | C08 | O28 | 120.1° | 0.1° |
| O07 | C06 | C05 | H24 | 10.0° | 175.5° |
| O07 | C06 | H25 | H26 | 119.1° | 120.0° |
| C05 | C04 | C03 | H22 | 119.2° | 118.2° |
| C05 | C04 | C03 | H23 | 119.2° | 118.1° |
| C05 | C04 | C03 | H20 | 89.2° | 143.5° |
| C05 | C04 | C03 | H21 | 148.5° | 93.9° |
| C05 | C04 | H22 | H23 | 122.2° | 123.8° |
| C04 | C05 | C06 | H25 | 8.3° | 173.6° |
| C04 | C05 | C06 | H26 | 111.1° | 66.5° |
| C04 | C03 | H20 | H21 | 123.2° | 122.6° |
| C03 | C04 | H22 | H23 | 122.2° | 123.8° |
| C03 | C04 | C05 | H24 | 81.6° | 144.4° |
| O07 | C08 | N09 | O28 | 179.8° | 180.0° |
| O07 | C08 | N09 | C10 | 175.1° | 180.0° |
| C08 | O07 | C06 | H25 | 24.6° | 60.0° |
| C08 | O07 | C06 | H26 | 144.0° | 60.0° |
| O07 | C08 | N09 | H42 | 4.9° | 0.0° |
| C08 | N09 | C10 | H42 | 180.0° | 179.9° |
| C08 | N09 | C10 | C15 | 62.3° | 155.0° |
| C08 | N09 | C10 | C11 | 178.9° | 85.0° |
| C08 | N09 | C10 | H13 | 59.8° | 35.0° |
| O28 | C08 | N09 | C10 | 5.1° | 0.0° |
| O28 | C08 | N09 | H42 | 174.9° | 180.0° |
| C23 | C22 | N21 | H18 | 119.1° | 119.0° |
| C23 | C22 | N21 | H19 | 119.1° | 119.0° |
| C22 | C23 | C19 | H14 | 119.6° | 118.1° |
| C22 | C23 | C19 | H15 | 119.6° | 118.1° |
| C23 | C22 | N21 | C20 | 8.3° | 17.0° |
| C22 | C23 | C19 | C20 | 11.8° | 24.8° |
| C22 | C23 | C19 | C18 | 111.7° | 93.9° |
| C22 | C23 | H14 | H15 | 121.1° | 123.8° |
| C22 | C23 | C19 | H16 | 125.9° | 143.5° |
| C23 | C22 | N21 | H17 | 171.7° | 162.9° |
| C23 | C22 | H18 | H19 | 122.5° | 122.0° |
| N21 | C22 | C23 | C19 | 12.4° | 25.4° |
| C22 | N21 | C20 | H17 | 180.0° | 179.9° |
| C22 | N21 | C20 | C19 | 0.8° | 0.4° |
| C22 | N21 | C20 | O24 | 179.5° | 179.6° |
| N21 | C22 | C23 | H14 | 107.3° | 143.5° |
| N21 | C22 | C23 | H15 | 132.0° | 92.7° |
| N21 | C22 | H18 | H19 | 122.5° | 121.9° |
| N09 | C10 | C15 | O27 | 37.1° | 0.0° |
| N09 | C10 | C15 | C11 | 119.0° | 120.0° |
| N09 | C10 | C15 | H13 | 122.7° | 120.1° |
| N09 | C10 | C11 | H13 | 120.0° | 120.1° |
| N09 | C10 | C15 | N16 | 141.2° | 180.0° |
| N09 | C10 | C11 | C12 | 63.2° | 65.0° |
| N09 | C10 | C11 | H1 | 57.4° | 175.0° |
| N09 | C10 | C11 | H2 | 176.1° | 55.0° |
| C23 | C19 | C20 | N21 | 7.1° | 16.3° |
| C23 | C19 | C20 | C18 | 127.3° | 118.7° |
| C23 | C19 | C20 | H16 | 114.0° | 118.6° |
| C23 | C19 | C18 | H16 | 122.4° | 122.6° |
| C23 | C19 | C20 | O24 | 172.6° | 163.7° |
| C23 | C19 | C18 | C17 | 68.2° | 175.0° |
| C23 | C19 | C18 | H11 | 52.0° | 65.0° |
| C23 | C19 | C18 | H12 | 171.6° | 55.0° |
| C19 | C23 | H14 | H15 | 121.1° | 123.9° |
| C19 | C23 | C22 | H18 | 106.8° | 93.5° |
| C19 | C23 | C22 | H19 | 131.5° | 144.4° |
| O27 | C15 | C10 | N16 | 178.3° | 180.0° |
| O27 | C15 | C10 | C11 | 81.9° | 120.0° |
| O27 | C15 | N16 | C17 | 1.1° | 0.0° |
| O27 | C15 | C10 | H13 | 159.9° | 120.0° |
| O27 | C15 | N16 | H43 | 178.9° | 179.9° |
| N21 | C20 | C19 | O24 | 179.7° | 180.0° |
| N21 | C20 | C19 | C18 | 120.1° | 102.4° |
| N21 | C20 | C19 | H16 | 121.1° | 134.9° |
| C20 | N21 | C22 | H18 | 110.8° | 102.0° |
| C20 | N21 | C22 | H19 | 127.4° | 136.0° |
| C15 | C10 | C11 | H13 | 118.3° | 120.0° |
| C15 | C10 | C11 | C12 | 175.1° | 175.0° |
| C10 | C15 | N16 | C17 | 179.4° | 180.0° |
| C15 | C10 | C11 | H1 | 64.2° | 55.0° |
| C15 | C10 | C11 | H2 | 54.5° | 65.0° |
| C15 | C10 | N09 | H42 | 117.7° | 25.0° |
| C10 | C15 | N16 | H43 | 0.6° | 0.1° |
| C11 | C10 | C15 | N16 | 99.8° | 60.0° |
| C10 | C11 | C12 | H1 | 120.6° | 120.0° |
| C10 | C11 | C12 | H2 | 120.7° | 120.0° |
| C10 | C11 | C12 | C14 | 164.7° | 65.0° |
| C10 | C11 | C12 | C13 | 44.2° | 175.0° |
| C10 | C11 | H1 | H2 | 118.0° | 120.0° |
| C10 | C11 | C12 | H3 | 75.0° | 55.0° |
| C11 | C10 | N09 | H42 | 1.0° | 95.0° |
| C20 | C19 | C18 | H16 | 118.9° | 122.7° |
| C20 | C19 | C18 | C17 | 173.1° | 70.2° |
| C20 | C19 | C18 | H11 | 66.7° | 49.8° |
| C20 | C19 | C18 | H12 | 52.9° | 169.8° |
| C20 | C19 | C23 | H14 | 107.8° | 142.9° |
| C20 | C19 | C23 | H15 | 131.4° | 93.3° |
| C19 | C20 | N21 | H17 | 179.2° | 179.6° |
| C18 | C19 | C20 | O24 | 60.2° | 77.6° |
| C19 | C18 | C17 | N16 | 65.5° | 67.5° |
| C19 | C18 | C17 | H11 | 120.2° | 120.0° |
| C19 | C18 | C17 | H12 | 120.2° | 120.0° |
| C19 | C18 | C17 | C25 | 173.8° | 172.4° |
| C19 | C18 | C17 | H10 | 56.5° | 52.5° |
| C19 | C18 | H11 | H12 | 119.4° | 120.0° |
| C18 | C19 | C23 | H14 | 128.7° | 24.2° |
| C18 | C19 | C23 | H15 | 7.9° | 148.0° |
| C15 | N16 | C17 | H43 | 180.0° | 179.9° |
| C15 | N16 | C17 | C18 | 115.5° | 155.0° |
| C15 | N16 | C17 | C25 | 124.3° | 85.0° |
| C15 | N16 | C17 | H10 | 5.3° | 34.9° |
| N16 | C15 | C10 | H13 | 18.4° | 60.0° |
| O24 | C20 | C19 | H16 | 58.6° | 45.1° |
| O24 | C20 | N21 | H17 | 0.5° | 0.5° |
| C11 | C12 | C14 | C13 | 123.6° | 120.0° |
| C11 | C12 | C14 | H3 | 120.2° | 120.0° |
| C11 | C12 | C13 | H3 | 119.1° | 120.0° |
| C12 | C11 | H1 | H2 | 118.0° | 120.0° |
| C11 | C12 | C13 | H4 | 180.0° | 60.0° |
| C11 | C12 | C13 | H5 | 60.0° | 180.0° |
| C11 | C12 | C13 | H6 | 60.0° | 60.0° |
| C11 | C12 | C14 | H7 | 180.0° | 60.0° |
| C11 | C12 | C14 | H8 | 60.0° | 60.0° |
| C11 | C12 | C14 | H9 | 60.0° | 180.0° |
| C12 | C11 | C10 | H13 | 56.8° | 55.1° |
| C14 | C12 | C13 | H3 | 116.2° | 120.1° |
| C14 | C12 | C11 | H1 | 74.6° | 55.0° |
| C14 | C12 | C11 | H2 | 44.1° | 175.0° |
| C14 | C12 | C13 | H4 | 55.3° | 60.0° |
| C14 | C12 | C13 | H5 | 64.7° | 60.0° |
| C14 | C12 | C13 | H6 | 175.3° | 180.0° |
| C12 | C14 | H7 | H8 | 120.0° | 120.1° |
| C12 | C14 | H7 | H9 | 120.0° | 120.0° |
| C12 | C14 | H8 | H9 | 120.0° | 120.0° |
| C13 | C12 | C11 | H1 | 164.8° | 65.0° |
| C13 | C12 | C11 | H2 | 76.5° | 55.0° |
| C12 | C13 | H4 | H5 | 120.0° | 120.0° |
| C12 | C13 | H4 | H6 | 120.0° | 120.0° |
| C12 | C13 | H5 | H6 | 120.0° | 120.0° |
| C13 | C12 | C14 | H7 | 56.4° | 60.0° |
| C13 | C12 | C14 | H8 | 176.4° | 180.0° |
| C13 | C12 | C14 | H9 | 63.6° | 60.0° |
| N16 | C17 | C18 | C25 | 120.7° | 120.0° |
| N16 | C17 | C18 | H10 | 122.0° | 120.0° |
| N16 | C17 | C25 | H10 | 120.0° | 120.0° |
| N16 | C17 | C25 | O26 | 175.2° | 175.0° |
| N16 | C17 | C18 | H11 | 174.3° | 52.4° |
| N16 | C17 | C18 | H12 | 54.7° | 172.5° |
| N16 | C17 | C25 | H27 | 71.4° | 65.0° |
| N16 | C17 | C25 | S1 | 53.1° | 55.0° |
| C18 | C17 | C25 | H10 | 117.0° | 120.0° |
| C18 | C17 | C25 | O26 | 52.3° | 54.9° |
| C17 | C18 | H11 | H12 | 119.4° | 120.1° |
| C17 | C18 | C19 | H16 | 54.2° | 52.4° |
| C18 | C17 | C25 | H27 | 165.7° | 175.0° |
| C18 | C17 | C25 | S1 | 69.8° | 65.1° |
| C18 | C17 | N16 | H43 | 64.6° | 24.9° |
| C17 | C25 | O26 | H27 | 112.0° | 120.0° |
| C17 | C25 | O26 | S1 | 122.1° | 120.0° |
| C25 | C17 | C18 | H11 | 53.6° | 67.6° |
| C25 | C17 | C18 | H12 | 66.0° | 52.4° |
| C17 | C25 | H27 | S1 | 123.9° | 119.9° |
| C25 | C17 | N16 | H43 | 55.7° | 95.1° |
| C17 | C25 | O26 | H44 | 180.0° | 60.1° |
| C17 | C25 | S1 | O3 | 84.3° | 167.2° |
| C17 | C25 | S1 | O1 | 84.3° | 56.1° |
| C17 | C25 | S1 | O2 | 84.3° | 55.6° |
| O26 | C25 | C17 | H10 | 64.8° | 65.0° |
| O26 | C25 | H27 | S1 | 125.4° | 120.0° |
| O26 | C25 | S1 | O3 | 32.8° | 72.8° |
| O26 | C25 | S1 | O1 | 32.8° | 63.9° |
| O26 | C25 | S1 | O2 | 32.8° | 175.5° |
| H1 | C11 | C12 | H3 | 45.7° | 175.0° |
| H1 | C11 | C10 | H13 | 177.4° | 64.9° |
| H2 | C11 | C12 | H3 | 164.4° | 65.0° |
| H2 | C11 | C10 | H13 | 63.8° | 175.0° |
| H3 | C12 | C13 | H4 | 60.9° | 179.9° |
| H3 | C12 | C13 | H5 | 179.1° | 60.0° |
| H3 | C12 | C13 | H6 | 59.1° | 59.9° |
| H3 | C12 | C14 | H7 | 59.8° | 180.0° |
| H3 | C12 | C14 | H8 | 60.2° | 59.9° |
| H3 | C12 | C14 | H9 | 179.8° | 60.0° |
| H4 | C13 | H5 | H6 | 120.0° | 120.0° |
| H7 | C14 | H8 | H9 | 120.0° | 120.0° |
| H10 | C17 | C18 | H11 | 63.7° | 172.5° |
| H10 | C17 | C18 | H12 | 176.7° | 67.5° |
| H10 | C17 | C25 | H27 | 48.6° | 55.0° |
| H10 | C17 | C25 | S1 | 173.1° | 175.0° |
| H10 | C17 | N16 | H43 | 174.7° | 145.0° |
| H11 | C18 | C19 | H16 | 174.4° | 172.5° |
| H12 | C18 | C19 | H16 | 66.0° | 67.6° |
| H13 | C10 | N09 | H42 | 120.2° | 145.0° |
| H14 | C23 | C19 | H16 | 6.3° | 98.4° |
| H14 | C23 | C22 | H18 | 133.6° | 24.5° |
| H14 | C23 | C22 | H19 | 11.9° | 97.5° |
| H15 | C23 | C19 | H16 | 114.5° | 25.4° |
| H15 | C23 | C22 | H18 | 12.9° | 148.3° |
| H15 | C23 | C22 | H19 | 108.9° | 26.3° |
| H17 | N21 | C22 | H18 | 69.2° | 78.0° |
| H17 | N21 | C22 | H19 | 52.6° | 43.9° |
| H20 | C03 | C04 | H22 | 151.6° | 25.4° |
| H20 | C03 | C04 | H23 | 30.0° | 98.4° |
| H21 | C03 | C04 | H22 | 29.3° | 148.0° |
| H21 | C03 | C04 | H23 | 92.2° | 24.2° |
| H22 | C04 | C05 | H24 | 159.2° | 26.2° |
| H23 | C04 | C05 | H24 | 37.6° | 97.5° |
| H24 | C05 | C06 | H25 | 110.3° | 64.5° |
| H24 | C05 | C06 | H26 | 130.3° | 55.5° |
| H27 | C25 | O26 | H44 | 68.0° | 60.0° |
| H27 | C25 | S1 | O3 | 155.5° | 47.2° |
| H27 | C25 | S1 | O1 | 155.5° | 176.0° |
| H27 | C25 | S1 | O2 | 155.5° | 64.4° |
| S1 | C25 | O26 | H44 | 57.9° | 180.0° |
| C25 | S1 | O3 | O1 | 90.0° | 131.5° |
| C25 | S1 | O3 | O2 | 90.0° | 111.7° |
| C25 | S1 | O1 | O2 | 90.0° | 111.7° |
| C25 | S1 | O2 | H28 | 90.0° | 180.0° |
| H29 | C30 | C31 | H31 | 137.2° | 64.9° |
| H30 | C30 | C31 | H31 | 19.8° | 175.0° |
| H31 | C31 | C32 | H32 | 179.2° | 180.0° |
| H31 | C31 | C32 | H33 | 60.1° | 60.0° |
| H31 | C31 | C36 | H40 | 177.2° | 60.1° |
| H31 | C31 | C36 | H41 | 58.1° | 180.0° |
| H32 | C32 | C33 | H34 | 175.5° | 60.1° |
| H32 | C32 | C33 | H35 | 56.4° | 180.0° |
| H33 | C32 | C33 | H34 | 56.4° | 60.0° |
| H33 | C32 | C33 | H35 | 62.8° | 59.9° |
| H34 | C33 | C34 | H36 | 49.9° | 60.0° |
| H34 | C33 | C34 | H37 | 169.2° | 60.0° |
| H35 | C33 | C34 | H36 | 69.2° | 180.0° |
| H35 | C33 | C34 | H37 | 50.1° | 60.1° |
| H36 | C34 | C35 | H38 | 48.3° | 60.0° |
| H36 | C34 | C35 | H39 | 70.5° | 180.0° |
| H37 | C34 | C35 | H38 | 167.7° | 60.0° |
| H37 | C34 | C35 | H39 | 48.8° | 59.9° |
| H38 | C35 | C36 | H40 | 171.9° | 60.0° |
| H38 | C35 | C36 | H41 | 52.9° | 60.0° |
| H39 | C35 | C36 | H40 | 53.1° | 59.9° |
| H39 | C35 | C36 | H41 | 65.9° | 180.0° |
| O3 | S1 | O1 | O2 | 90.0° | 116.8° |
| O3 | S1 | O2 | H28 | 90.0° | 63.9° |
| O1 | S1 | O2 | H28 | 90.0° | 63.9° |
