A1AGY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C12 | sing | 1.53Å | 1.52Å | |
| O26 | C25 | sing | 1.43Å | 1.42Å | |
| C34 | C35 | sing | 1.53Å | 1.52Å | |
| C34 | C33 | sing | 1.53Å | 1.52Å | |
| O27 | C15 | doub | 1.21Å | 1.23Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C35 | C36 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C33 | C32 | sing | 1.53Å | 1.53Å | |
| C25 | C17 | sing | 1.53Å | 1.52Å | |
| C15 | C10 | sing | 1.51Å | 1.53Å | |
| C15 | N16 | sing | 1.35Å | 1.34Å | |
| C36 | C31 | sing | 1.53Å | 1.52Å | |
| C10 | N09 | sing | 1.46Å | 1.45Å | |
| C17 | N16 | sing | 1.47Å | 1.46Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C32 | C31 | sing | 1.53Å | 1.52Å | |
| N09 | C08 | sing | 1.35Å | 1.34Å | |
| C23 | C22 | sing | 1.55Å | 1.52Å | |
| C23 | C19 | sing | 1.55Å | 1.52Å | |
| C31 | C30 | sing | 1.53Å | 1.52Å | |
| O07 | C06 | sing | 1.45Å | 1.44Å | |
| O07 | C08 | sing | 1.35Å | 1.35Å | |
| C06 | C05 | sing | 1.53Å | 1.52Å | |
| C08 | O28 | doub | 1.21Å | 1.21Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C22 | N21 | sing | 1.47Å | 1.46Å | |
| C30 | N29 | sing | 1.46Å | 1.45Å | |
| C19 | C20 | sing | 1.51Å | 1.52Å | |
| C05 | N29 | sing | 1.47Å | 1.47Å | |
| C05 | C04 | sing | 1.54Å | 1.53Å | |
| N29 | C02 | sing | 1.34Å | 1.33Å | |
| C04 | C03 | sing | 1.55Å | 1.53Å | |
| N21 | C20 | sing | 1.34Å | 1.33Å | |
| C20 | O24 | doub | 1.21Å | 1.24Å | |
| C02 | C03 | sing | 1.51Å | 1.50Å | |
| C02 | O01 | doub | 1.21Å | 1.23Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C03 | H2 | sing | 1.09Å | 1.10Å | |
| C03 | H3 | sing | 1.09Å | 1.10Å | |
| C04 | H4 | sing | 1.09Å | 1.10Å | |
| C04 | H5 | sing | 1.09Å | 1.10Å | |
| C05 | H6 | sing | 1.09Å | 1.10Å | |
| C06 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H24 | sing | 1.09Å | 1.10Å | |
| C23 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H26 | sing | 1.09Å | 1.10Å | |
| C25 | S1 | sing | 1.81Å | 1.07Å | |
| C30 | H28 | sing | 1.09Å | 1.10Å | |
| C30 | H29 | sing | 1.09Å | 1.10Å | |
| C31 | H30 | sing | 1.09Å | 1.10Å | |
| C32 | H31 | sing | 1.09Å | 1.10Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| C33 | H33 | sing | 1.09Å | 1.10Å | |
| C33 | H34 | sing | 1.09Å | 1.10Å | |
| C34 | H35 | sing | 1.09Å | 1.10Å | |
| C34 | H36 | sing | 1.09Å | 1.10Å | |
| C35 | H37 | sing | 1.09Å | 1.10Å | |
| C35 | H38 | sing | 1.09Å | 1.10Å | |
| C36 | H39 | sing | 1.09Å | 1.10Å | |
| C36 | H40 | sing | 1.09Å | 1.10Å | |
| N09 | H41 | sing | 0.97Å | 1.00Å | |
| N16 | H42 | sing | 0.97Å | 1.00Å | |
| N21 | H43 | sing | 0.97Å | 1.00Å | |
| O26 | H44 | sing | 0.97Å | 0.95Å | |
| S1 | O1 | doub | 1.42Å | 16.59Å | |
| S1 | O3 | doub | 1.42Å | 16.59Å | |
| S1 | O2 | sing | 1.52Å | 16.59Å | |
| O2 | H27 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C12 | C11 | 110.8° | 109.4° |
| C14 | C12 | C13 | 110.4° | 109.5° |
| C14 | C12 | H11 | 108.3° | 109.5° |
| C12 | C14 | H15 | 109.5° | 109.5° |
| C12 | C14 | H16 | 109.4° | 109.4° |
| C12 | C14 | H17 | 109.4° | 109.5° |
| O26 | C25 | C17 | 110.7° | 109.5° |
| O26 | C25 | H26 | 108.1° | 109.5° |
| O26 | C25 | S1 | 108.4° | 109.4° |
| C25 | O26 | H44 | 109.5° | 114.0° |
| C35 | C34 | C33 | 110.6° | 109.5° |
| C34 | C35 | C36 | 111.1° | 109.4° |
| C35 | C34 | H35 | 109.2° | 109.4° |
| C35 | C34 | H36 | 109.2° | 109.4° |
| C34 | C35 | H37 | 109.0° | 109.5° |
| C34 | C35 | H38 | 109.1° | 109.4° |
| C34 | C33 | C32 | 111.0° | 109.5° |
| C34 | C33 | H33 | 109.1° | 109.5° |
| C34 | C33 | H34 | 109.1° | 109.5° |
| C33 | C34 | H35 | 109.2° | 109.5° |
| C33 | C34 | H36 | 109.2° | 109.5° |
| O27 | C15 | C10 | 120.5° | 120.1° |
| O27 | C15 | N16 | 122.6° | 120.0° |
| C12 | C11 | C10 | 114.9° | 109.4° |
| C11 | C12 | C13 | 110.9° | 109.5° |
| C12 | C11 | H9 | 108.1° | 109.5° |
| C12 | C11 | H10 | 108.1° | 109.5° |
| C11 | C12 | H11 | 108.1° | 109.5° |
| C11 | C10 | C15 | 110.9° | 109.5° |
| C11 | C10 | N09 | 109.9° | 109.5° |
| C11 | C10 | H1 | 107.5° | 109.5° |
| C10 | C11 | H9 | 108.1° | 109.5° |
| C10 | C11 | H10 | 108.1° | 109.5° |
| C35 | C36 | C31 | 111.4° | 109.5° |
| C36 | C35 | H37 | 109.1° | 109.5° |
| C36 | C35 | H38 | 109.1° | 109.5° |
| C35 | C36 | H39 | 109.0° | 109.5° |
| C35 | C36 | H40 | 109.0° | 109.5° |
| C13 | C12 | H11 | 108.2° | 109.5° |
| C12 | C13 | H12 | 109.5° | 109.5° |
| C12 | C13 | H13 | 109.5° | 109.5° |
| C12 | C13 | H14 | 109.5° | 109.5° |
| C33 | C32 | C31 | 111.5° | 109.5° |
| C33 | C32 | H31 | 109.0° | 109.5° |
| C33 | C32 | H32 | 109.0° | 109.5° |
| C32 | C33 | H33 | 109.1° | 109.5° |
| C32 | C33 | H34 | 109.1° | 109.5° |
| C25 | C17 | N16 | 111.1° | 109.5° |
| C25 | C17 | C18 | 110.6° | 109.4° |
| C25 | C17 | H18 | 108.1° | 109.5° |
| C17 | C25 | H26 | 106.9° | 109.5° |
| C17 | C25 | S1 | 108.4° | 109.5° |
| C10 | C15 | N16 | 116.8° | 120.0° |
| C15 | C10 | N09 | 112.4° | 109.4° |
| C15 | C10 | H1 | 107.5° | 109.5° |
| C15 | N16 | C17 | 123.3° | 120.0° |
| C15 | N16 | H42 | 118.4° | 120.1° |
| C36 | C31 | C32 | 110.1° | 109.5° |
| C36 | C31 | C30 | 111.2° | 109.5° |
| C36 | C31 | H30 | 108.0° | 109.5° |
| C31 | C36 | H39 | 109.0° | 109.5° |
| C31 | C36 | H40 | 109.0° | 109.5° |
| C10 | N09 | C08 | 121.1° | 120.0° |
| N09 | C10 | H1 | 108.4° | 109.5° |
| C10 | N09 | H41 | 119.4° | 120.0° |
| N16 | C17 | C18 | 110.1° | 109.5° |
| N16 | C17 | H18 | 108.8° | 109.5° |
| C17 | N16 | H42 | 118.4° | 120.0° |
| C17 | C18 | C19 | 112.5° | 109.4° |
| C18 | C17 | H18 | 107.9° | 109.5° |
| C17 | C18 | H19 | 108.7° | 109.5° |
| C17 | C18 | H20 | 108.7° | 109.5° |
| C32 | C31 | C30 | 111.3° | 109.4° |
| C32 | C31 | H30 | 108.0° | 109.5° |
| C31 | C32 | H31 | 108.9° | 109.5° |
| C31 | C32 | H32 | 109.0° | 109.5° |
| N09 | C08 | O07 | 110.1° | 120.0° |
| N09 | C08 | O28 | 125.2° | 120.0° |
| C08 | N09 | H41 | 119.5° | 120.0° |
| C22 | C23 | C19 | 103.7° | 101.8° |
| C23 | C22 | N21 | 102.0° | 105.5° |
| C23 | C22 | H22 | 111.3° | 110.2° |
| C23 | C22 | H23 | 111.3° | 110.3° |
| C22 | C23 | H24 | 110.9° | 110.9° |
| C22 | C23 | H25 | 110.9° | 111.0° |
| C23 | C19 | C18 | 115.7° | 110.5° |
| C23 | C19 | C20 | 103.0° | 104.2° |
| C23 | C19 | H21 | 107.9° | 110.6° |
| C19 | C23 | H24 | 110.9° | 111.0° |
| C19 | C23 | H25 | 110.9° | 111.0° |
| C31 | C30 | N29 | 113.4° | 109.5° |
| C31 | C30 | H28 | 108.5° | 109.5° |
| C31 | C30 | H29 | 108.5° | 109.5° |
| C30 | C31 | H30 | 107.9° | 109.4° |
| C06 | O07 | C08 | 117.2° | 117.0° |
| O07 | C06 | C05 | 109.2° | 109.5° |
| O07 | C06 | H7 | 109.5° | 109.5° |
| O07 | C06 | H8 | 109.5° | 109.5° |
| O07 | C08 | O28 | 124.7° | 120.0° |
| C06 | C05 | N29 | 117.7° | 110.2° |
| C06 | C05 | C04 | 113.4° | 110.5° |
| C06 | C05 | H6 | 108.4° | 110.3° |
| C05 | C06 | H7 | 109.6° | 109.5° |
| C05 | C06 | H8 | 109.5° | 109.4° |
| C18 | C19 | C20 | 114.1° | 110.5° |
| C19 | C18 | H19 | 108.7° | 109.5° |
| C19 | C18 | H20 | 108.7° | 109.5° |
| C18 | C19 | H21 | 107.8° | 110.4° |
| C22 | N21 | C20 | 113.0° | 111.3° |
| N21 | C22 | H22 | 111.3° | 110.3° |
| N21 | C22 | H23 | 111.3° | 110.3° |
| C22 | N21 | H43 | 123.5° | 124.4° |
| C30 | N29 | C05 | 123.3° | 124.4° |
| C30 | N29 | C02 | 125.1° | 124.3° |
| N29 | C30 | H28 | 108.5° | 109.5° |
| N29 | C30 | H29 | 108.5° | 109.5° |
| C19 | C20 | N21 | 108.6° | 110.1° |
| C19 | C20 | O24 | 125.8° | 124.9° |
| C20 | C19 | H21 | 108.0° | 110.5° |
| N29 | C05 | C04 | 99.4° | 105.5° |
| C05 | N29 | C02 | 111.6° | 111.3° |
| N29 | C05 | H6 | 109.1° | 110.3° |
| C05 | C04 | C03 | 102.1° | 101.8° |
| C05 | C04 | H4 | 111.3° | 111.0° |
| C05 | C04 | H5 | 111.3° | 111.0° |
| C04 | C05 | H6 | 108.3° | 109.9° |
| N29 | C02 | C03 | 107.8° | 110.1° |
| N29 | C02 | O01 | 125.4° | 124.9° |
| C04 | C03 | C02 | 103.5° | 104.2° |
| C04 | C03 | H2 | 110.9° | 110.5° |
| C04 | C03 | H3 | 110.9° | 110.6° |
| C03 | C04 | H4 | 111.3° | 111.0° |
| C03 | C04 | H5 | 111.3° | 110.9° |
| N21 | C20 | O24 | 125.6° | 125.0° |
| C20 | N21 | H43 | 123.5° | 124.3° |
| C03 | C02 | O01 | 126.8° | 125.0° |
| C02 | C03 | H2 | 111.0° | 110.5° |
| C02 | C03 | H3 | 110.9° | 110.5° |
| H2 | C03 | H3 | 109.5° | 110.5° |
| H4 | C04 | H5 | 109.5° | 110.8° |
| H7 | C06 | H8 | 109.5° | 109.5° |
| H9 | C11 | H10 | 109.5° | 109.5° |
| H12 | C13 | H13 | 109.5° | 109.4° |
| H12 | C13 | H14 | 109.5° | 109.5° |
| H13 | C13 | H14 | 109.4° | 109.5° |
| H15 | C14 | H16 | 109.4° | 109.5° |
| H15 | C14 | H17 | 109.4° | 109.5° |
| H16 | C14 | H17 | 109.5° | 109.5° |
| H19 | C18 | H20 | 109.5° | 109.5° |
| H22 | C22 | H23 | 109.5° | 110.2° |
| H24 | C23 | H25 | 109.5° | 110.9° |
| H26 | C25 | S1 | 114.3° | 109.5° |
| C25 | S1 | O1 | 75.0° | 110.5° |
| C25 | S1 | O3 | 75.0° | 110.5° |
| C25 | S1 | O2 | 75.0° | 104.5° |
| H28 | C30 | H29 | 109.5° | 109.5° |
| H31 | C32 | H32 | 109.5° | 109.4° |
| H33 | C33 | H34 | 109.5° | 109.4° |
| H35 | C34 | H36 | 109.5° | 109.5° |
| H37 | C35 | H38 | 109.5° | 109.6° |
| H39 | C36 | H40 | 109.4° | 109.4° |
| O1 | S1 | O3 | 0.0° | 121.0° |
| O1 | S1 | O2 | 0.0° | 104.3° |
| O3 | S1 | O2 | 0.0° | 104.3° |
| S1 | O2 | H27 | 90.0° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C12 | C11 | C13 | 123.0° | 120.0° |
| C14 | C12 | C11 | H11 | 118.5° | 120.0° |
| C14 | C12 | C11 | C10 | 175.3° | 173.8° |
| C14 | C12 | C13 | H11 | 118.3° | 120.0° |
| C14 | C12 | C11 | H9 | 63.9° | 66.2° |
| C14 | C12 | C11 | H10 | 54.5° | 53.8° |
| C14 | C12 | C13 | H12 | 180.0° | 58.6° |
| C14 | C12 | C13 | H13 | 60.0° | 61.3° |
| C14 | C12 | C13 | H14 | 60.0° | 178.7° |
| C12 | C14 | H15 | H16 | 120.0° | 120.0° |
| C12 | C14 | H15 | H17 | 120.0° | 120.0° |
| C12 | C14 | H16 | H17 | 120.0° | 120.0° |
| O26 | C25 | C17 | H26 | 117.5° | 120.0° |
| O26 | C25 | C17 | S1 | 118.8° | 120.0° |
| O26 | C25 | C17 | N16 | 64.8° | 65.0° |
| O26 | C25 | C17 | C18 | 172.5° | 175.0° |
| O26 | C25 | C17 | H18 | 54.6° | 55.0° |
| O26 | C25 | H26 | S1 | 120.8° | 119.9° |
| O26 | C25 | S1 | O1 | 98.6° | 171.6° |
| O26 | C25 | S1 | O3 | 98.6° | 51.6° |
| O26 | C25 | S1 | O2 | 98.6° | 60.0° |
| C35 | C34 | C33 | H35 | 120.2° | 120.0° |
| C35 | C34 | C33 | H36 | 120.2° | 119.9° |
| C34 | C35 | C36 | H37 | 120.2° | 120.0° |
| C34 | C35 | C36 | H38 | 120.2° | 119.9° |
| C35 | C34 | C33 | C32 | 56.2° | 60.0° |
| C34 | C35 | C36 | C31 | 56.4° | 60.0° |
| C35 | C34 | C33 | H33 | 64.0° | 180.0° |
| C35 | C34 | C33 | H34 | 176.4° | 60.0° |
| C35 | C34 | H35 | H36 | 119.5° | 120.0° |
| C34 | C35 | H37 | H38 | 119.2° | 120.0° |
| C34 | C35 | C36 | H39 | 63.9° | 180.0° |
| C34 | C35 | C36 | H40 | 176.7° | 60.0° |
| C33 | C34 | C35 | C36 | 56.2° | 60.0° |
| C34 | C33 | C32 | H33 | 120.2° | 120.0° |
| C34 | C33 | C32 | H34 | 120.2° | 120.0° |
| C34 | C33 | C32 | C31 | 56.5° | 60.0° |
| C34 | C33 | C32 | H31 | 176.8° | 60.0° |
| C34 | C33 | C32 | H32 | 63.7° | 180.0° |
| C34 | C33 | H33 | H34 | 119.3° | 120.0° |
| C33 | C34 | H35 | H36 | 119.5° | 120.1° |
| C33 | C34 | C35 | H37 | 176.4° | 180.0° |
| C33 | C34 | C35 | H38 | 64.1° | 60.0° |
| O27 | C15 | C10 | C11 | 83.2° | 105.6° |
| O27 | C15 | C10 | N16 | 178.3° | 180.0° |
| O27 | C15 | C10 | N09 | 40.3° | 14.3° |
| O27 | C15 | N16 | C17 | 0.2° | 6.0° |
| O27 | C15 | C10 | H1 | 159.6° | 134.3° |
| O27 | C15 | N16 | H42 | 179.9° | 174.0° |
| C12 | C11 | C10 | H9 | 120.8° | 120.0° |
| C12 | C11 | C10 | H10 | 120.8° | 120.0° |
| C11 | C12 | C13 | H11 | 118.4° | 120.0° |
| C12 | C11 | C10 | C15 | 176.2° | 71.2° |
| C12 | C11 | C10 | N09 | 58.8° | 168.9° |
| C12 | C11 | C10 | H1 | 59.0° | 48.8° |
| C12 | C11 | H9 | H10 | 117.5° | 120.0° |
| C11 | C12 | C13 | H12 | 56.7° | 61.3° |
| C11 | C12 | C13 | H13 | 176.8° | 178.7° |
| C11 | C12 | C13 | H14 | 63.3° | 58.7° |
| C11 | C12 | C14 | H15 | 180.0° | 60.0° |
| C11 | C12 | C14 | H16 | 60.0° | 180.0° |
| C11 | C12 | C14 | H17 | 60.0° | 60.0° |
| C10 | C11 | C12 | C13 | 61.7° | 66.2° |
| C11 | C10 | C15 | N09 | 123.5° | 120.0° |
| C11 | C10 | C15 | H1 | 117.2° | 120.0° |
| C11 | C10 | C15 | N16 | 98.5° | 74.4° |
| C11 | C10 | N09 | H1 | 117.2° | 120.0° |
| C11 | C10 | N09 | C08 | 175.9° | 87.1° |
| C10 | C11 | H9 | H10 | 117.5° | 120.0° |
| C10 | C11 | C12 | H11 | 56.8° | 53.8° |
| C11 | C10 | N09 | H41 | 4.1° | 92.9° |
| C35 | C36 | C31 | H39 | 120.3° | 120.0° |
| C35 | C36 | C31 | H40 | 120.3° | 120.0° |
| C35 | C36 | C31 | C32 | 55.7° | 60.0° |
| C35 | C36 | C31 | C30 | 179.7° | 180.0° |
| C35 | C36 | C31 | H30 | 62.1° | 60.0° |
| C36 | C35 | C34 | H35 | 176.3° | 60.0° |
| C36 | C35 | C34 | H36 | 64.0° | 180.0° |
| C36 | C35 | H37 | H38 | 119.3° | 120.0° |
| C35 | C36 | H39 | H40 | 119.1° | 120.0° |
| C13 | C12 | C11 | H9 | 59.0° | 53.8° |
| C13 | C12 | C11 | H10 | 177.5° | 173.8° |
| C12 | C13 | H12 | H13 | 120.0° | 120.0° |
| C12 | C13 | H12 | H14 | 120.0° | 120.1° |
| C12 | C13 | H13 | H14 | 120.0° | 120.0° |
| C13 | C12 | C14 | H15 | 56.7° | 180.0° |
| C13 | C12 | C14 | H16 | 176.7° | 60.0° |
| C13 | C12 | C14 | H17 | 63.2° | 60.0° |
| C33 | C32 | C31 | C36 | 55.8° | 60.0° |
| C33 | C32 | C31 | H31 | 120.3° | 120.0° |
| C33 | C32 | C31 | H32 | 120.3° | 120.1° |
| C33 | C32 | C31 | C30 | 179.7° | 180.0° |
| C33 | C32 | C31 | H30 | 61.9° | 60.1° |
| C33 | C32 | H31 | H32 | 119.1° | 120.0° |
| C32 | C33 | H33 | H34 | 119.3° | 120.0° |
| C32 | C33 | C34 | H35 | 176.3° | 60.0° |
| C32 | C33 | C34 | H36 | 64.0° | 179.9° |
| C25 | C17 | N16 | C15 | 125.2° | 85.0° |
| C25 | C17 | N16 | C18 | 123.0° | 120.0° |
| C25 | C17 | N16 | H18 | 118.9° | 120.0° |
| C25 | C17 | C18 | H18 | 118.1° | 120.0° |
| C25 | C17 | C18 | C19 | 168.9° | 175.0° |
| C25 | C17 | C18 | H19 | 70.6° | 65.0° |
| C25 | C17 | C18 | H20 | 48.5° | 55.0° |
| C17 | C25 | H26 | S1 | 120.0° | 120.1° |
| C25 | C17 | N16 | H42 | 54.8° | 94.9° |
| C17 | C25 | O26 | H44 | 180.0° | 60.0° |
| C17 | C25 | S1 | O1 | 21.7° | 68.4° |
| C17 | C25 | S1 | O3 | 21.7° | 68.3° |
| C17 | C25 | S1 | O2 | 21.7° | 180.0° |
| C15 | C10 | N09 | H1 | 118.7° | 120.0° |
| C10 | C15 | N16 | C17 | 178.1° | 174.0° |
| C15 | C10 | N09 | C08 | 51.8° | 153.0° |
| C15 | C10 | C11 | H9 | 55.5° | 168.9° |
| C15 | C10 | C11 | H10 | 63.0° | 48.9° |
| C15 | C10 | N09 | H41 | 128.2° | 27.1° |
| C10 | C15 | N16 | H42 | 1.9° | 6.1° |
| N16 | C15 | C10 | N09 | 138.0° | 165.6° |
| C15 | N16 | C17 | H42 | 180.0° | 179.9° |
| C15 | N16 | C17 | C18 | 111.9° | 155.0° |
| N16 | C15 | C10 | H1 | 18.7° | 45.6° |
| C15 | N16 | C17 | H18 | 6.3° | 35.0° |
| C36 | C31 | C32 | C30 | 123.8° | 120.0° |
| C36 | C31 | C32 | H30 | 117.8° | 120.1° |
| C36 | C31 | C30 | H30 | 118.3° | 120.0° |
| C36 | C31 | C30 | N29 | 62.6° | 65.0° |
| C36 | C31 | C30 | H28 | 176.8° | 175.0° |
| C36 | C31 | C30 | H29 | 58.0° | 55.0° |
| C36 | C31 | C32 | H31 | 176.1° | 60.0° |
| C36 | C31 | C32 | H32 | 64.5° | 180.0° |
| C31 | C36 | C35 | H37 | 176.6° | 180.0° |
| C31 | C36 | C35 | H38 | 63.8° | 59.9° |
| C31 | C36 | H39 | H40 | 119.1° | 120.0° |
| C10 | N09 | C08 | H41 | 180.0° | 180.0° |
| C10 | N09 | C08 | O07 | 169.1° | 175.4° |
| C10 | N09 | C08 | O28 | 13.4° | 4.6° |
| N09 | C10 | C11 | H9 | 179.6° | 48.9° |
| N09 | C10 | C11 | H10 | 62.0° | 71.1° |
| N16 | C17 | C18 | H18 | 118.7° | 120.0° |
| N16 | C17 | C18 | C19 | 67.8° | 65.0° |
| N16 | C17 | C18 | H19 | 52.6° | 55.0° |
| N16 | C17 | C18 | H20 | 171.8° | 175.0° |
| N16 | C17 | C25 | H26 | 177.7° | 175.0° |
| N16 | C17 | C25 | S1 | 54.1° | 55.0° |
| C17 | C18 | C19 | C23 | 60.7° | 178.8° |
| C17 | C18 | C19 | H19 | 120.4° | 120.0° |
| C17 | C18 | C19 | H20 | 120.4° | 120.0° |
| C17 | C18 | C19 | C20 | 180.0° | 66.5° |
| C17 | C18 | H19 | H20 | 118.6° | 120.1° |
| C17 | C18 | C19 | H21 | 60.1° | 56.1° |
| C18 | C17 | C25 | H26 | 55.1° | 55.0° |
| C18 | C17 | C25 | S1 | 68.6° | 65.0° |
| C18 | C17 | N16 | H42 | 68.1° | 25.1° |
| C32 | C31 | C30 | H30 | 118.4° | 120.0° |
| C32 | C31 | C30 | N29 | 174.1° | 175.0° |
| C32 | C31 | C30 | H28 | 53.6° | 55.0° |
| C32 | C31 | C30 | H29 | 65.3° | 65.0° |
| C31 | C32 | H31 | H32 | 119.1° | 120.0° |
| C31 | C32 | C33 | H33 | 63.7° | 180.0° |
| C31 | C32 | C33 | H34 | 176.7° | 60.0° |
| C32 | C31 | C36 | H39 | 64.6° | 180.0° |
| C32 | C31 | C36 | H40 | 176.1° | 60.0° |
| N09 | C08 | O07 | C06 | 144.5° | 180.0° |
| N09 | C08 | O07 | O28 | 177.6° | 179.9° |
| C08 | N09 | C10 | H1 | 66.9° | 33.0° |
| C22 | C23 | C19 | H24 | 119.1° | 118.1° |
| C22 | C23 | C19 | H25 | 119.1° | 118.1° |
| C22 | C23 | C19 | C18 | 151.7° | 93.9° |
| C23 | C22 | N21 | H22 | 118.8° | 119.0° |
| C23 | C22 | N21 | H23 | 118.8° | 119.1° |
| C22 | C23 | C19 | C20 | 26.5° | 24.8° |
| C23 | C22 | N21 | C20 | 24.8° | 17.0° |
| C22 | C23 | C19 | H21 | 87.5° | 143.5° |
| C23 | C22 | H22 | H23 | 123.5° | 122.0° |
| C22 | C23 | H24 | H25 | 122.7° | 123.8° |
| C23 | C22 | N21 | H43 | 155.2° | 163.0° |
| C23 | C19 | C18 | C20 | 119.3° | 114.7° |
| C23 | C19 | C18 | H21 | 120.8° | 122.7° |
| C19 | C23 | C22 | N21 | 30.6° | 25.4° |
| C23 | C19 | C20 | H21 | 113.9° | 118.8° |
| C23 | C19 | C20 | N21 | 12.5° | 16.2° |
| C23 | C19 | C20 | O24 | 169.3° | 163.8° |
| C23 | C19 | C18 | H19 | 178.9° | 61.2° |
| C23 | C19 | C18 | H20 | 59.7° | 58.8° |
| C19 | C23 | C22 | H22 | 149.4° | 93.6° |
| C19 | C23 | C22 | H23 | 88.2° | 144.5° |
| C19 | C23 | H24 | H25 | 122.7° | 123.8° |
| C31 | C30 | N29 | H28 | 120.6° | 120.0° |
| C31 | C30 | N29 | H29 | 120.6° | 120.0° |
| C31 | C30 | N29 | C05 | 130.4° | 90.0° |
| C31 | C30 | N29 | C02 | 51.4° | 90.4° |
| C31 | C30 | H28 | H29 | 118.2° | 120.0° |
| C30 | C31 | C32 | H31 | 60.0° | 60.0° |
| C30 | C31 | C32 | H32 | 59.4° | 60.0° |
| C30 | C31 | C36 | H39 | 59.3° | 60.0° |
| C30 | C31 | C36 | H40 | 60.0° | 60.0° |
| O07 | C06 | C05 | H7 | 119.9° | 120.0° |
| O07 | C06 | C05 | H8 | 119.9° | 120.0° |
| C06 | O07 | C08 | O28 | 37.9° | 0.0° |
| O07 | C06 | C05 | N29 | 65.2° | 65.0° |
| O07 | C06 | C05 | C04 | 179.5° | 51.3° |
| O07 | C06 | C05 | H6 | 59.1° | 173.0° |
| O07 | C06 | H7 | H8 | 120.1° | 120.0° |
| C08 | O07 | C06 | C05 | 110.6° | 180.0° |
| C08 | O07 | C06 | H7 | 9.4° | 60.0° |
| C08 | O07 | C06 | H8 | 129.5° | 60.0° |
| O07 | C08 | N09 | H41 | 10.9° | 4.7° |
| C06 | C05 | N29 | C30 | 22.6° | 43.6° |
| C06 | C05 | N29 | C04 | 122.8° | 119.3° |
| C06 | C05 | N29 | H6 | 124.0° | 122.0° |
| C06 | C05 | C04 | H6 | 120.4° | 122.0° |
| C06 | C05 | N29 | C02 | 159.0° | 136.0° |
| C06 | C05 | C04 | C03 | 163.4° | 144.4° |
| C06 | C05 | C04 | H4 | 77.8° | 26.2° |
| C06 | C05 | C04 | H5 | 44.6° | 97.5° |
| C05 | C06 | H7 | H8 | 120.1° | 119.9° |
| O28 | C08 | N09 | H41 | 166.7° | 175.4° |
| C18 | C19 | C20 | H21 | 119.8° | 122.5° |
| C18 | C19 | C20 | N21 | 138.7° | 102.4° |
| C18 | C19 | C20 | O24 | 43.0° | 77.6° |
| C19 | C18 | C17 | H18 | 50.9° | 55.0° |
| C19 | C18 | H19 | H20 | 118.7° | 120.0° |
| C18 | C19 | C23 | H24 | 89.2° | 24.2° |
| C18 | C19 | C23 | H25 | 32.6° | 148.0° |
| C22 | N21 | C20 | C19 | 7.9° | 0.4° |
| C22 | N21 | C20 | H43 | 179.9° | 180.0° |
| C22 | N21 | C20 | O24 | 170.4° | 179.6° |
| N21 | C22 | H22 | H23 | 123.5° | 122.0° |
| N21 | C22 | C23 | H24 | 149.7° | 143.6° |
| N21 | C22 | C23 | H25 | 88.5° | 92.7° |
| C30 | N29 | C05 | C02 | 178.5° | 179.7° |
| C30 | N29 | C05 | C04 | 145.3° | 163.0° |
| C30 | N29 | C02 | C03 | 163.0° | 179.6° |
| C30 | N29 | C02 | O01 | 17.7° | 0.6° |
| C30 | N29 | C05 | H6 | 101.4° | 78.4° |
| N29 | C30 | H28 | H29 | 118.2° | 120.0° |
| N29 | C30 | C31 | H30 | 55.7° | 55.0° |
| C19 | C20 | N21 | O24 | 178.3° | 180.0° |
| C20 | C19 | C18 | H19 | 59.6° | 53.5° |
| C20 | C19 | C18 | H20 | 59.6° | 173.5° |
| C20 | C19 | C23 | H24 | 145.6° | 142.9° |
| C20 | C19 | C23 | H25 | 92.5° | 93.3° |
| C19 | C20 | N21 | H43 | 172.1° | 179.6° |
| N29 | C05 | C04 | H6 | 113.9° | 118.9° |
| N29 | C05 | C04 | C03 | 37.6° | 25.3° |
| C05 | N29 | C02 | C03 | 18.5° | 0.0° |
| C05 | N29 | C02 | O01 | 160.7° | 179.7° |
| N29 | C05 | C04 | H4 | 156.4° | 92.9° |
| N29 | C05 | C04 | H5 | 81.2° | 143.3° |
| N29 | C05 | C06 | H7 | 174.9° | 175.0° |
| N29 | C05 | C06 | H8 | 54.8° | 55.0° |
| C05 | N29 | C30 | H28 | 109.0° | 30.0° |
| C05 | N29 | C30 | H29 | 9.8° | 150.0° |
| C04 | C05 | N29 | C02 | 36.2° | 16.7° |
| C05 | C04 | C03 | H4 | 118.8° | 118.2° |
| C05 | C04 | C03 | H5 | 118.8° | 118.1° |
| C05 | C04 | C03 | C02 | 28.6° | 24.8° |
| C05 | C04 | C03 | H2 | 90.5° | 143.5° |
| C05 | C04 | C03 | H3 | 147.6° | 93.9° |
| C05 | C04 | H4 | H5 | 123.4° | 123.9° |
| C04 | C05 | C06 | H7 | 59.5° | 68.7° |
| C04 | C05 | C06 | H8 | 60.6° | 171.3° |
| N29 | C02 | C03 | C04 | 7.5° | 16.5° |
| N29 | C02 | C03 | O01 | 179.2° | 179.7° |
| N29 | C02 | C03 | H2 | 111.5° | 135.1° |
| N29 | C02 | C03 | H3 | 126.6° | 102.3° |
| C02 | N29 | C05 | H6 | 77.0° | 102.0° |
| C02 | N29 | C30 | H28 | 69.2° | 149.6° |
| C02 | N29 | C30 | H29 | 171.9° | 29.6° |
| C04 | C03 | C02 | H2 | 119.0° | 118.6° |
| C04 | C03 | C02 | H3 | 119.1° | 118.8° |
| C04 | C03 | C02 | O01 | 173.3° | 163.8° |
| C04 | C03 | H2 | H3 | 122.8° | 122.7° |
| C03 | C04 | H4 | H5 | 123.4° | 123.7° |
| C03 | C04 | C05 | H6 | 76.2° | 93.6° |
| N21 | C20 | C19 | H21 | 101.5° | 135.1° |
| C20 | N21 | C22 | H22 | 143.5° | 102.0° |
| C20 | N21 | C22 | H23 | 94.0° | 136.1° |
| O24 | C20 | C19 | H21 | 76.8° | 44.9° |
| O24 | C20 | N21 | H43 | 9.7° | 0.4° |
| C02 | C03 | H2 | H3 | 122.8° | 122.6° |
| C02 | C03 | C04 | H4 | 147.4° | 93.4° |
| C02 | C03 | C04 | H5 | 90.2° | 143.0° |
| O01 | C02 | C03 | H2 | 67.7° | 45.1° |
| O01 | C02 | C03 | H3 | 54.2° | 77.5° |
| H1 | C10 | C11 | H9 | 61.8° | 71.1° |
| H1 | C10 | C11 | H10 | 179.8° | 168.9° |
| H1 | C10 | N09 | H41 | 113.1° | 147.0° |
| H2 | C03 | C04 | H4 | 28.3° | 25.3° |
| H2 | C03 | C04 | H5 | 150.7° | 98.4° |
| H3 | C03 | C04 | H4 | 93.6° | 148.0° |
| H3 | C03 | C04 | H5 | 28.8° | 24.3° |
| H4 | C04 | C05 | H6 | 42.6° | 148.2° |
| H5 | C04 | C05 | H6 | 165.0° | 24.4° |
| H6 | C05 | C06 | H7 | 60.8° | 53.0° |
| H6 | C05 | C06 | H8 | 179.1° | 67.0° |
| H9 | C11 | C12 | H11 | 177.5° | 173.8° |
| H10 | C11 | C12 | H11 | 64.0° | 66.2° |
| H11 | C12 | C13 | H12 | 61.7° | 178.7° |
| H11 | C12 | C13 | H13 | 58.3° | 58.7° |
| H11 | C12 | C13 | H14 | 178.3° | 61.3° |
| H11 | C12 | C14 | H15 | 61.6° | 60.0° |
| H11 | C12 | C14 | H16 | 58.4° | 60.0° |
| H11 | C12 | C14 | H17 | 178.4° | 180.0° |
| H12 | C13 | H13 | H14 | 120.0° | 120.0° |
| H15 | C14 | H16 | H17 | 120.0° | 120.0° |
| H18 | C17 | C18 | H19 | 171.3° | 175.0° |
| H18 | C17 | C18 | H20 | 69.6° | 65.0° |
| H18 | C17 | C25 | H26 | 62.9° | 65.0° |
| H18 | C17 | C25 | S1 | 173.4° | 175.0° |
| H18 | C17 | N16 | H42 | 173.8° | 145.0° |
| H19 | C18 | C19 | H21 | 60.3° | 176.1° |
| H20 | C18 | C19 | H21 | 179.4° | 63.9° |
| H21 | C19 | C23 | H24 | 31.6° | 98.4° |
| H21 | C19 | C23 | H25 | 153.4° | 25.4° |
| H22 | C22 | C23 | H24 | 91.5° | 24.6° |
| H22 | C22 | C23 | H25 | 30.3° | 148.3° |
| H22 | C22 | N21 | H43 | 36.4° | 78.0° |
| H23 | C22 | C23 | H24 | 30.9° | 97.4° |
| H23 | C22 | C23 | H25 | 152.7° | 26.3° |
| H23 | C22 | N21 | H43 | 86.0° | 44.0° |
| H26 | C25 | O26 | H44 | 63.2° | 180.0° |
| H26 | C25 | S1 | O1 | 140.8° | 51.7° |
| H26 | C25 | S1 | O3 | 140.8° | 171.6° |
| H26 | C25 | S1 | O2 | 140.8° | 60.0° |
| S1 | C25 | O26 | H44 | 61.2° | 60.0° |
| C25 | S1 | O1 | O3 | 90.0° | 131.5° |
| C25 | S1 | O1 | O2 | 90.0° | 111.8° |
| C25 | S1 | O3 | O2 | 90.0° | 111.8° |
| C25 | S1 | O2 | H27 | 90.0° | 180.0° |
| H28 | C30 | C31 | H30 | 64.8° | 65.0° |
| H29 | C30 | C31 | H30 | 176.3° | 175.0° |
| H30 | C31 | C32 | H31 | 58.4° | 179.9° |
| H30 | C31 | C32 | H32 | 177.8° | 60.0° |
| H30 | C31 | C36 | H39 | 177.6° | 60.0° |
| H30 | C31 | C36 | H40 | 58.3° | 180.0° |
| H31 | C32 | C33 | H33 | 56.6° | 60.0° |
| H31 | C32 | C33 | H34 | 63.0° | 180.0° |
| H32 | C32 | C33 | H33 | 176.0° | 59.9° |
| H32 | C32 | C33 | H34 | 56.5° | 60.0° |
| H33 | C33 | C34 | H35 | 56.1° | 60.1° |
| H33 | C33 | C34 | H36 | 175.8° | 60.0° |
| H34 | C33 | C34 | H35 | 63.5° | 180.0° |
| H34 | C33 | C34 | H36 | 56.2° | 59.9° |
| H35 | C34 | C35 | H37 | 63.5° | 60.0° |
| H35 | C34 | C35 | H38 | 56.0° | 179.9° |
| H36 | C34 | C35 | H37 | 56.2° | 60.1° |
| H36 | C34 | C35 | H38 | 175.7° | 60.0° |
| H37 | C35 | C36 | H39 | 56.3° | 60.0° |
| H37 | C35 | C36 | H40 | 63.1° | 59.9° |
| H38 | C35 | C36 | H39 | 175.8° | 60.1° |
| H38 | C35 | C36 | H40 | 56.5° | 179.9° |
| O1 | S1 | O3 | O2 | 90.0° | 116.8° |
| O1 | S1 | O2 | H27 | 90.0° | 63.9° |
| O3 | S1 | O2 | H27 | 90.0° | 63.9° |
