S9U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C08 | C06 | sing | 1.53Å | 1.52Å | |
| C30 | C29 | sing | 1.53Å | 1.52Å | |
| C30 | C31 | sing | 1.53Å | 1.52Å | |
| C29 | C28 | sing | 1.53Å | 1.50Å | |
| C28 | C27 | sing | 1.53Å | 1.53Å | |
| C06 | C07 | sing | 1.53Å | 1.52Å | |
| C06 | C05 | sing | 1.53Å | 1.53Å | |
| C31 | C32 | sing | 1.53Å | 1.52Å | |
| C32 | C27 | sing | 1.53Å | 1.53Å | |
| C27 | C26 | sing | 1.53Å | 1.52Å | |
| C26 | C25 | sing | 1.53Å | 1.51Å | |
| C05 | C04 | sing | 1.53Å | 1.52Å | |
| C25 | C24 | sing | 1.53Å | 1.54Å | |
| C25 | C33 | sing | 1.53Å | 1.52Å | |
| N03 | C04 | sing | 1.47Å | 1.47Å | |
| N03 | C02 | sing | 1.35Å | 1.37Å | |
| C04 | C09 | sing | 1.51Å | 1.52Å | |
| O22 | C02 | sing | 1.35Å | 1.33Å | |
| O22 | C23 | sing | 1.45Å | 1.42Å | |
| C24 | C33 | sing | 1.53Å | 1.51Å | |
| C24 | C23 | sing | 1.53Å | 1.49Å | |
| C02 | O01 | doub | 1.22Å | 1.22Å | |
| C09 | O21 | doub | 1.21Å | 1.26Å | |
| C09 | N10 | sing | 1.35Å | 1.36Å | |
| N10 | C11 | sing | 1.47Å | 1.43Å | |
| S1 | C19 | sing | 1.81Å | 1.81Å | |
| C11 | C19 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C19 | O20 | sing | 1.43Å | 1.40Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | C17 | sing | 1.55Å | 1.55Å | |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| C17 | C16 | sing | 1.54Å | 1.53Å | |
| C14 | O18 | doub | 1.21Å | 1.23Å | |
| C14 | N15 | sing | 1.34Å | 1.38Å | |
| C16 | N15 | sing | 1.47Å | 1.46Å | |
| C16 | H1 | sing | 1.09Å | 1.10Å | |
| C16 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C19 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C04 | H10 | sing | 1.09Å | 1.10Å | |
| C05 | H11 | sing | 1.09Å | 1.10Å | |
| C05 | H12 | sing | 1.09Å | 1.10Å | |
| C06 | H13 | sing | 1.09Å | 1.10Å | |
| C07 | H14 | sing | 1.09Å | 1.10Å | |
| C07 | H15 | sing | 1.09Å | 1.10Å | |
| C07 | H16 | sing | 1.09Å | 1.10Å | |
| C08 | H17 | sing | 1.09Å | 1.10Å | |
| C08 | H18 | sing | 1.09Å | 1.10Å | |
| C08 | H19 | sing | 1.09Å | 1.10Å | |
| C23 | H20 | sing | 1.09Å | 1.10Å | |
| C23 | H21 | sing | 1.09Å | 1.10Å | |
| C24 | H22 | sing | 1.09Å | 1.10Å | |
| C25 | H23 | sing | 1.09Å | 1.10Å | |
| C26 | H24 | sing | 1.09Å | 1.10Å | |
| C26 | H25 | sing | 1.09Å | 1.10Å | |
| C27 | H26 | sing | 1.09Å | 1.10Å | |
| C28 | H27 | sing | 1.09Å | 1.10Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C29 | H30 | sing | 1.09Å | 1.10Å | |
| C30 | H31 | sing | 1.09Å | 1.10Å | |
| C30 | H32 | sing | 1.09Å | 1.10Å | |
| C31 | H33 | sing | 1.09Å | 1.10Å | |
| C31 | H34 | sing | 1.09Å | 1.10Å | |
| C32 | H35 | sing | 1.09Å | 1.10Å | |
| C32 | H36 | sing | 1.09Å | 1.10Å | |
| C33 | H37 | sing | 1.09Å | 1.10Å | |
| C33 | H38 | sing | 1.09Å | 1.10Å | |
| N03 | H39 | sing | 0.97Å | 1.00Å | |
| N10 | H40 | sing | 0.97Å | 1.00Å | |
| N15 | H41 | sing | 0.97Å | 1.00Å | |
| O20 | H42 | sing | 0.97Å | 0.95Å | |
| S1 | O1 | doub | 1.42Å | 1.81Å | |
| S1 | O2 | sing | 1.52Å | 34.74Å | |
| S1 | O3 | sing | 1.52Å | 34.74Å | |
| O2 | H43 | sing | 0.97Å | 0.00Å | |
| O3 | H44 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C08 | C06 | C07 | 107.8° | 109.5° |
| C08 | C06 | C05 | 111.9° | 109.5° |
| C08 | C06 | H13 | 108.4° | 109.5° |
| C06 | C08 | H17 | 109.5° | 109.5° |
| C06 | C08 | H18 | 109.5° | 109.5° |
| C06 | C08 | H19 | 109.5° | 109.5° |
| C29 | C30 | C31 | 110.5° | 109.5° |
| C30 | C29 | C28 | 111.4° | 109.5° |
| C30 | C29 | H29 | 109.0° | 109.5° |
| C30 | C29 | H30 | 109.0° | 109.5° |
| C29 | C30 | H31 | 109.2° | 109.5° |
| C29 | C30 | H32 | 109.2° | 109.5° |
| C30 | C31 | C32 | 111.5° | 109.5° |
| C31 | C30 | H31 | 109.2° | 109.5° |
| C31 | C30 | H32 | 109.2° | 109.5° |
| C30 | C31 | H33 | 109.0° | 109.5° |
| C30 | C31 | H34 | 108.9° | 109.5° |
| C29 | C28 | C27 | 111.8° | 109.4° |
| C29 | C28 | H27 | 108.9° | 109.4° |
| C29 | C28 | H28 | 108.9° | 109.4° |
| C28 | C29 | H29 | 109.0° | 109.5° |
| C28 | C29 | H30 | 109.0° | 109.4° |
| C28 | C27 | C32 | 108.1° | 109.5° |
| C28 | C27 | C26 | 115.0° | 109.5° |
| C28 | C27 | H26 | 107.4° | 109.5° |
| C27 | C28 | H27 | 108.9° | 109.5° |
| C27 | C28 | H28 | 108.9° | 109.5° |
| C07 | C06 | C05 | 111.9° | 109.5° |
| C07 | C06 | H13 | 108.4° | 109.5° |
| C06 | C07 | H14 | 109.5° | 109.5° |
| C06 | C07 | H15 | 109.5° | 109.5° |
| C06 | C07 | H16 | 109.5° | 109.5° |
| C06 | C05 | C04 | 113.5° | 109.5° |
| C06 | C05 | H11 | 108.5° | 109.5° |
| C06 | C05 | H12 | 108.4° | 109.5° |
| C05 | C06 | H13 | 108.3° | 109.4° |
| C31 | C32 | C27 | 112.4° | 109.5° |
| C32 | C31 | H33 | 109.0° | 109.5° |
| C32 | C31 | H34 | 109.0° | 109.5° |
| C31 | C32 | H35 | 108.7° | 109.5° |
| C31 | C32 | H36 | 108.7° | 109.5° |
| C32 | C27 | C26 | 111.1° | 109.5° |
| C32 | C27 | H26 | 107.4° | 109.5° |
| C27 | C32 | H35 | 108.8° | 109.5° |
| C27 | C32 | H36 | 108.7° | 109.5° |
| C27 | C26 | C25 | 115.4° | 109.5° |
| C27 | C26 | H24 | 107.9° | 109.5° |
| C27 | C26 | H25 | 108.0° | 109.5° |
| C26 | C27 | H26 | 107.4° | 109.5° |
| C26 | C25 | C24 | 119.3° | 117.5° |
| C26 | C25 | C33 | 122.1° | 117.5° |
| C26 | C25 | H23 | 115.1° | 115.6° |
| C25 | C26 | H24 | 108.0° | 109.5° |
| C25 | C26 | H25 | 108.0° | 109.5° |
| C05 | C04 | N03 | 109.6° | 109.4° |
| C05 | C04 | C09 | 109.9° | 109.5° |
| C05 | C04 | H10 | 109.9° | 109.5° |
| C04 | C05 | H11 | 108.5° | 109.5° |
| C04 | C05 | H12 | 108.5° | 109.4° |
| C24 | C25 | C33 | 59.3° | 60.0° |
| C25 | C24 | C33 | 59.8° | 60.0° |
| C25 | C24 | C23 | 119.3° | 117.4° |
| C25 | C24 | H22 | 114.3° | 117.5° |
| C24 | C25 | H23 | 114.6° | 117.5° |
| C25 | C33 | C24 | 60.9° | 60.1° |
| C33 | C25 | H23 | 114.9° | 117.5° |
| C25 | C33 | H37 | 119.9° | 117.5° |
| C25 | C33 | H38 | 119.8° | 117.6° |
| C04 | N03 | C02 | 118.4° | 120.0° |
| N03 | C04 | C09 | 107.0° | 109.5° |
| N03 | C04 | H10 | 110.6° | 109.5° |
| C04 | N03 | H39 | 120.8° | 120.0° |
| N03 | C02 | O22 | 109.4° | 120.0° |
| N03 | C02 | O01 | 128.0° | 120.0° |
| C02 | N03 | H39 | 120.8° | 120.0° |
| C04 | C09 | O21 | 121.2° | 120.0° |
| C04 | C09 | N10 | 118.8° | 120.0° |
| C09 | C04 | H10 | 109.9° | 109.5° |
| C02 | O22 | C23 | 117.5° | 117.0° |
| O22 | C02 | O01 | 122.6° | 120.0° |
| O22 | C23 | C24 | 113.6° | 109.5° |
| O22 | C23 | H20 | 108.4° | 109.4° |
| O22 | C23 | H21 | 108.4° | 109.4° |
| C33 | C24 | C23 | 122.2° | 117.5° |
| C33 | C24 | H22 | 114.7° | 117.5° |
| C24 | C33 | H37 | 119.8° | 117.5° |
| C24 | C33 | H38 | 119.9° | 117.5° |
| C24 | C23 | H20 | 108.4° | 109.5° |
| C24 | C23 | H21 | 108.4° | 109.5° |
| C23 | C24 | H22 | 115.1° | 115.6° |
| O21 | C09 | N10 | 120.0° | 120.0° |
| C09 | N10 | C11 | 124.1° | 120.0° |
| C09 | N10 | H40 | 118.0° | 120.0° |
| N10 | C11 | C19 | 109.0° | 109.4° |
| N10 | C11 | C12 | 108.5° | 109.5° |
| N10 | C11 | H9 | 109.9° | 109.5° |
| C11 | N10 | H40 | 118.0° | 120.0° |
| S1 | C19 | C11 | 108.6° | 109.5° |
| S1 | C19 | O20 | 111.3° | 109.5° |
| S1 | C19 | H5 | 106.8° | 109.5° |
| C19 | S1 | O1 | 100.8° | 114.7° |
| C19 | S1 | O2 | 119.4° | 108.3° |
| C19 | S1 | O3 | 119.4° | 108.3° |
| C19 | C11 | C12 | 112.4° | 109.4° |
| C11 | C19 | O20 | 108.1° | 109.4° |
| C11 | C19 | H5 | 109.9° | 109.4° |
| C19 | C11 | H9 | 108.5° | 109.5° |
| C11 | C12 | C13 | 111.5° | 109.4° |
| C11 | C12 | H7 | 109.0° | 109.5° |
| C11 | C12 | H8 | 109.0° | 109.5° |
| C12 | C11 | H9 | 108.4° | 109.5° |
| O20 | C19 | H5 | 111.9° | 109.5° |
| C19 | O20 | H42 | 109.5° | 114.0° |
| C12 | C13 | C17 | 115.4° | 110.5° |
| C12 | C13 | C14 | 113.1° | 110.5° |
| C12 | C13 | H6 | 108.3° | 110.5° |
| C13 | C12 | H7 | 109.0° | 109.5° |
| C13 | C12 | H8 | 109.0° | 109.4° |
| C17 | C13 | C14 | 103.0° | 104.2° |
| C13 | C17 | C16 | 106.4° | 101.8° |
| C13 | C17 | H3 | 110.2° | 111.0° |
| C13 | C17 | H4 | 110.3° | 111.0° |
| C17 | C13 | H6 | 108.1° | 110.5° |
| C13 | C14 | O18 | 128.2° | 124.9° |
| C13 | C14 | N15 | 110.4° | 110.1° |
| C14 | C13 | H6 | 108.6° | 110.5° |
| C17 | C16 | N15 | 104.4° | 105.4° |
| C17 | C16 | H1 | 110.7° | 110.4° |
| C17 | C16 | H2 | 110.7° | 110.2° |
| C16 | C17 | H3 | 110.3° | 110.9° |
| C16 | C17 | H4 | 110.2° | 110.9° |
| O18 | C14 | N15 | 121.4° | 125.0° |
| C14 | N15 | C16 | 112.7° | 111.3° |
| C14 | N15 | H41 | 123.7° | 124.4° |
| N15 | C16 | H1 | 110.7° | 110.3° |
| N15 | C16 | H2 | 110.7° | 110.3° |
| C16 | N15 | H41 | 123.7° | 124.3° |
| H1 | C16 | H2 | 109.5° | 110.3° |
| H3 | C17 | H4 | 109.5° | 110.8° |
| H7 | C12 | H8 | 109.4° | 109.5° |
| H11 | C05 | H12 | 109.5° | 109.5° |
| H14 | C07 | H15 | 109.5° | 109.4° |
| H14 | C07 | H16 | 109.5° | 109.4° |
| H15 | C07 | H16 | 109.4° | 109.4° |
| H17 | C08 | H18 | 109.5° | 109.5° |
| H17 | C08 | H19 | 109.5° | 109.5° |
| H18 | C08 | H19 | 109.5° | 109.5° |
| H20 | C23 | H21 | 109.5° | 109.5° |
| H24 | C26 | H25 | 109.5° | 109.4° |
| H27 | C28 | H28 | 109.5° | 109.5° |
| H29 | C29 | H30 | 109.5° | 109.4° |
| H31 | C30 | H32 | 109.4° | 109.5° |
| H33 | C31 | H34 | 109.5° | 109.5° |
| H35 | C32 | H36 | 109.5° | 109.4° |
| H37 | C33 | H38 | 109.5° | 115.5° |
| O1 | S1 | O2 | 139.4° | 108.3° |
| O1 | S1 | O3 | 139.4° | 108.3° |
| O2 | S1 | O3 | 0.0° | 108.8° |
| S1 | O2 | H43 | 90.0° | 114.0° |
| S1 | O3 | H44 | 90.0° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C08 | C06 | C07 | C05 | 123.5° | 120.0° |
| C08 | C06 | C07 | H13 | 117.1° | 120.0° |
| C08 | C06 | C05 | H13 | 119.5° | 120.0° |
| C08 | C06 | C05 | C04 | 179.8° | 65.0° |
| C08 | C06 | C05 | H11 | 59.2° | 175.0° |
| C08 | C06 | C05 | H12 | 59.7° | 55.0° |
| C08 | C06 | C07 | H14 | 180.0° | 60.0° |
| C08 | C06 | C07 | H15 | 60.0° | 60.0° |
| C08 | C06 | C07 | H16 | 60.0° | 180.0° |
| C06 | C08 | H17 | H18 | 120.0° | 120.0° |
| C06 | C08 | H17 | H19 | 120.0° | 120.0° |
| C06 | C08 | H18 | H19 | 120.0° | 120.0° |
| C29 | C30 | C31 | H31 | 120.2° | 120.0° |
| C29 | C30 | C31 | H32 | 120.2° | 120.0° |
| C30 | C29 | C28 | H29 | 120.3° | 120.1° |
| C30 | C29 | C28 | H30 | 120.3° | 120.0° |
| C30 | C29 | C28 | C27 | 58.3° | 60.0° |
| C29 | C30 | C31 | C32 | 53.9° | 60.0° |
| C30 | C29 | C28 | H27 | 62.0° | 180.0° |
| C30 | C29 | C28 | H28 | 178.6° | 60.0° |
| C30 | C29 | H29 | H30 | 119.1° | 120.0° |
| C29 | C30 | H31 | H32 | 119.5° | 120.0° |
| C29 | C30 | C31 | H33 | 66.4° | 60.0° |
| C29 | C30 | C31 | H34 | 174.2° | 180.0° |
| C31 | C30 | C29 | C28 | 55.4° | 60.0° |
| C30 | C31 | C32 | H33 | 120.3° | 120.0° |
| C30 | C31 | C32 | H34 | 120.3° | 120.0° |
| C30 | C31 | C32 | C27 | 55.9° | 60.0° |
| C31 | C30 | C29 | H29 | 175.6° | 60.0° |
| C31 | C30 | C29 | H30 | 64.9° | 180.0° |
| C31 | C30 | H31 | H32 | 119.6° | 120.0° |
| C30 | C31 | H33 | H34 | 119.1° | 120.0° |
| C30 | C31 | C32 | H35 | 176.4° | 60.0° |
| C30 | C31 | C32 | H36 | 64.5° | 180.0° |
| C29 | C28 | C27 | H27 | 120.3° | 120.0° |
| C29 | C28 | C27 | H28 | 120.4° | 119.9° |
| C29 | C28 | C27 | C32 | 57.4° | 60.0° |
| C29 | C28 | C27 | C26 | 177.8° | 180.0° |
| C29 | C28 | C27 | H26 | 58.3° | 60.0° |
| C29 | C28 | H27 | H28 | 119.0° | 119.9° |
| C28 | C29 | H29 | H30 | 119.1° | 119.9° |
| C28 | C29 | C30 | H31 | 175.5° | 180.0° |
| C28 | C29 | C30 | H32 | 64.8° | 60.0° |
| C28 | C27 | C32 | C31 | 56.2° | 60.0° |
| C28 | C27 | C32 | C26 | 127.1° | 120.0° |
| C28 | C27 | C32 | H26 | 115.6° | 120.0° |
| C28 | C27 | C26 | H26 | 119.5° | 120.0° |
| C28 | C27 | C26 | C25 | 165.2° | 175.0° |
| C28 | C27 | C26 | H24 | 73.9° | 55.0° |
| C28 | C27 | C26 | H25 | 44.3° | 65.0° |
| C27 | C28 | H27 | H28 | 118.9° | 120.1° |
| C27 | C28 | C29 | H29 | 178.6° | 60.0° |
| C27 | C28 | C29 | H30 | 62.0° | 180.0° |
| C28 | C27 | C32 | H35 | 176.6° | 60.0° |
| C28 | C27 | C32 | H36 | 64.3° | 180.0° |
| C07 | C06 | C05 | H13 | 119.4° | 120.0° |
| C07 | C06 | C05 | C04 | 58.6° | 175.0° |
| C07 | C06 | C05 | H11 | 62.0° | 55.0° |
| C07 | C06 | C05 | H12 | 179.2° | 65.1° |
| C06 | C07 | H14 | H15 | 120.0° | 120.0° |
| C06 | C07 | H14 | H16 | 120.0° | 120.0° |
| C06 | C07 | H15 | H16 | 120.0° | 120.1° |
| C07 | C06 | C08 | H17 | 180.0° | 60.0° |
| C07 | C06 | C08 | H18 | 60.0° | 180.0° |
| C07 | C06 | C08 | H19 | 60.0° | 60.0° |
| C06 | C05 | C04 | H11 | 120.6° | 120.1° |
| C06 | C05 | C04 | H12 | 120.6° | 120.0° |
| C06 | C05 | C04 | N03 | 69.2° | 65.0° |
| C06 | C05 | C04 | C09 | 173.5° | 175.0° |
| C06 | C05 | C04 | H10 | 52.5° | 54.9° |
| C06 | C05 | H11 | H12 | 118.2° | 120.1° |
| C05 | C06 | C07 | H14 | 56.5° | 60.0° |
| C05 | C06 | C07 | H15 | 176.5° | 180.0° |
| C05 | C06 | C07 | H16 | 63.5° | 60.0° |
| C05 | C06 | C08 | H17 | 56.5° | 60.0° |
| C05 | C06 | C08 | H18 | 63.5° | 60.0° |
| C05 | C06 | C08 | H19 | 176.5° | 180.0° |
| C31 | C32 | C27 | H35 | 120.4° | 120.0° |
| C31 | C32 | C27 | H36 | 120.4° | 120.0° |
| C31 | C32 | C27 | C26 | 176.7° | 180.0° |
| C31 | C32 | C27 | H26 | 59.5° | 60.0° |
| C32 | C31 | C30 | H31 | 174.0° | 180.0° |
| C32 | C31 | C30 | H32 | 66.3° | 60.0° |
| C32 | C31 | H33 | H34 | 119.1° | 120.0° |
| C31 | C32 | H35 | H36 | 118.6° | 120.0° |
| C32 | C27 | C26 | H26 | 117.2° | 120.0° |
| C32 | C27 | C26 | C25 | 71.5° | 65.0° |
| C32 | C27 | C26 | H24 | 49.3° | 175.0° |
| C32 | C27 | C26 | H25 | 167.6° | 55.0° |
| C32 | C27 | C28 | H27 | 63.0° | 180.0° |
| C32 | C27 | C28 | H28 | 177.7° | 60.0° |
| C27 | C32 | C31 | H33 | 64.4° | 60.0° |
| C27 | C32 | C31 | H34 | 176.2° | 180.0° |
| C27 | C32 | H35 | H36 | 118.7° | 120.0° |
| C27 | C26 | C25 | H24 | 120.8° | 120.0° |
| C27 | C26 | C25 | H25 | 120.9° | 120.0° |
| C27 | C26 | C25 | C24 | 111.8° | 175.0° |
| C27 | C26 | C25 | C33 | 41.6° | 116.4° |
| C27 | C26 | C25 | H23 | 105.9° | 29.4° |
| C27 | C26 | H24 | H25 | 117.3° | 120.0° |
| C26 | C27 | C28 | H27 | 61.9° | 60.1° |
| C26 | C27 | C28 | H28 | 57.4° | 60.0° |
| C26 | C27 | C32 | H35 | 56.3° | 60.0° |
| C26 | C27 | C32 | H36 | 62.8° | 60.0° |
| C26 | C25 | C24 | C33 | 112.1° | 107.5° |
| C26 | C25 | C24 | H23 | 142.5° | 145.0° |
| C26 | C25 | C33 | H23 | 147.6° | 145.1° |
| C26 | C25 | C24 | C23 | 135.5° | 145.0° |
| C26 | C25 | C24 | H22 | 6.5° | 0.0° |
| C25 | C26 | H24 | H25 | 117.3° | 120.0° |
| C25 | C26 | C27 | H26 | 45.7° | 55.0° |
| C26 | C25 | C33 | H37 | 2.3° | 145.1° |
| C26 | C25 | C33 | H38 | 142.8° | 0.0° |
| C05 | C04 | N03 | C09 | 119.1° | 120.0° |
| C05 | C04 | N03 | H10 | 121.3° | 119.9° |
| C05 | C04 | N03 | C02 | 176.4° | 85.0° |
| C05 | C04 | C09 | H10 | 121.0° | 120.0° |
| C05 | C04 | C09 | O21 | 74.4° | 120.0° |
| C05 | C04 | C09 | N10 | 106.7° | 60.0° |
| C04 | C05 | H11 | H12 | 118.2° | 119.9° |
| C04 | C05 | C06 | H13 | 60.8° | 55.0° |
| C05 | C04 | N03 | H39 | 3.6° | 95.0° |
| C24 | C25 | C33 | H23 | 105.0° | 107.4° |
| C25 | C24 | C23 | O22 | 76.9° | 175.0° |
| C25 | C24 | C33 | C23 | 107.7° | 107.4° |
| C25 | C24 | C33 | H22 | 104.8° | 107.5° |
| C25 | C24 | C23 | H22 | 141.7° | 145.6° |
| C25 | C24 | C23 | H20 | 43.7° | 65.1° |
| C25 | C24 | C23 | H21 | 162.5° | 55.0° |
| C24 | C25 | C26 | H24 | 127.4° | 65.0° |
| C24 | C25 | C26 | H25 | 9.1° | 55.0° |
| C24 | C25 | C33 | H37 | 109.7° | 107.5° |
| C24 | C25 | C33 | H38 | 109.7° | 107.5° |
| C33 | C25 | C26 | H24 | 162.4° | 3.6° |
| C33 | C25 | C26 | H25 | 79.3° | 123.6° |
| C25 | C33 | H37 | H38 | 144.2° | 145.8° |
| C04 | N03 | C02 | H39 | 180.0° | 180.0° |
| N03 | C04 | C09 | H10 | 120.1° | 120.0° |
| C04 | N03 | C02 | O22 | 169.8° | 180.0° |
| C04 | N03 | C02 | O01 | 9.7° | 0.1° |
| N03 | C04 | C09 | O21 | 44.5° | 0.0° |
| N03 | C04 | C09 | N10 | 134.4° | 180.0° |
| N03 | C04 | C05 | H11 | 170.2° | 55.0° |
| N03 | C04 | C05 | H12 | 51.4° | 175.0° |
| C02 | N03 | C04 | C09 | 64.5° | 155.0° |
| N03 | C02 | O22 | O01 | 179.6° | 180.0° |
| N03 | C02 | O22 | C23 | 179.6° | 180.0° |
| C02 | N03 | C04 | H10 | 55.2° | 35.0° |
| C04 | C09 | O21 | N10 | 178.9° | 180.0° |
| C04 | C09 | N10 | C11 | 179.0° | 180.0° |
| C09 | C04 | C05 | H11 | 52.9° | 65.0° |
| C09 | C04 | C05 | H12 | 65.9° | 55.0° |
| C09 | C04 | N03 | H39 | 115.5° | 25.0° |
| C04 | C09 | N10 | H40 | 1.0° | 0.0° |
| C02 | O22 | C23 | C24 | 160.0° | 180.0° |
| C02 | O22 | C23 | H20 | 39.4° | 60.0° |
| C02 | O22 | C23 | H21 | 79.4° | 60.0° |
| O22 | C02 | N03 | H39 | 10.2° | 0.0° |
| O22 | C23 | C24 | C33 | 147.8° | 116.4° |
| O22 | C23 | C24 | H20 | 120.6° | 119.9° |
| O22 | C23 | C24 | H21 | 120.6° | 120.0° |
| C23 | O22 | C02 | O01 | 0.8° | 0.0° |
| O22 | C23 | H20 | H21 | 118.1° | 119.9° |
| O22 | C23 | C24 | H22 | 64.8° | 29.4° |
| C33 | C24 | C23 | H22 | 147.4° | 145.8° |
| C33 | C24 | C23 | H20 | 27.2° | 3.5° |
| C33 | C24 | C23 | H21 | 91.6° | 123.6° |
| C24 | C33 | H37 | H38 | 144.3° | 145.6° |
| C24 | C23 | H20 | H21 | 118.1° | 120.1° |
| C23 | C24 | C25 | H23 | 7.0° | 0.0° |
| C23 | C24 | C33 | H37 | 142.6° | 0.1° |
| C23 | C24 | C33 | H38 | 2.0° | 145.0° |
| O01 | C02 | N03 | H39 | 170.3° | 180.0° |
| O21 | C09 | N10 | C11 | 0.1° | 0.0° |
| O21 | C09 | C04 | H10 | 164.6° | 120.0° |
| O21 | C09 | N10 | H40 | 179.9° | 180.0° |
| C09 | N10 | C11 | H40 | 180.0° | 180.0° |
| C09 | N10 | C11 | C19 | 116.1° | 85.0° |
| C09 | N10 | C11 | C12 | 121.2° | 155.0° |
| C09 | N10 | C11 | H9 | 2.8° | 35.0° |
| N10 | C09 | C04 | H10 | 14.3° | 60.0° |
| N10 | C11 | C19 | S1 | 60.3° | 55.0° |
| N10 | C11 | C19 | C12 | 120.3° | 120.0° |
| N10 | C11 | C19 | H9 | 119.7° | 120.0° |
| N10 | C11 | C12 | H9 | 119.3° | 120.0° |
| N10 | C11 | C19 | O20 | 178.8° | 175.0° |
| N10 | C11 | C12 | C13 | 66.2° | 65.0° |
| N10 | C11 | C19 | H5 | 56.3° | 65.0° |
| N10 | C11 | C12 | H7 | 54.1° | 175.0° |
| N10 | C11 | C12 | H8 | 173.4° | 54.9° |
| S1 | C19 | C11 | O20 | 121.0° | 120.0° |
| S1 | C19 | C11 | H5 | 116.6° | 120.0° |
| S1 | C19 | C11 | C12 | 60.1° | 65.0° |
| S1 | C19 | O20 | H5 | 119.5° | 120.1° |
| S1 | C19 | C11 | H9 | 180.0° | 175.0° |
| S1 | C19 | O20 | H42 | 180.0° | 60.0° |
| C19 | S1 | O1 | O2 | 171.9° | 121.1° |
| C19 | S1 | O1 | O3 | 171.9° | 121.1° |
| C19 | S1 | O2 | O3 | 90.0° | 117.5° |
| C19 | S1 | O2 | H43 | 90.0° | 55.1° |
| C19 | S1 | O3 | H44 | 90.0° | 179.9° |
| C19 | C11 | C12 | H9 | 120.0° | 120.0° |
| C11 | C19 | O20 | H5 | 121.2° | 120.0° |
| C19 | C11 | C12 | C13 | 173.1° | 175.0° |
| C19 | C11 | C12 | H7 | 66.6° | 55.0° |
| C19 | C11 | C12 | H8 | 52.8° | 65.0° |
| C19 | C11 | N10 | H40 | 63.9° | 95.0° |
| C11 | C19 | O20 | H42 | 60.8° | 60.0° |
| C11 | C19 | S1 | O1 | 171.3° | 58.9° |
| C11 | C19 | S1 | O2 | 2.7° | 62.2° |
| C11 | C19 | S1 | O3 | 2.7° | 180.0° |
| C12 | C11 | C19 | O20 | 60.9° | 55.0° |
| C11 | C12 | C13 | H7 | 120.3° | 120.0° |
| C11 | C12 | C13 | H8 | 120.3° | 120.0° |
| C11 | C12 | C13 | C17 | 59.7° | 175.0° |
| C11 | C12 | C13 | C14 | 178.0° | 70.2° |
| C12 | C11 | C19 | H5 | 176.6° | 175.0° |
| C11 | C12 | C13 | H6 | 61.6° | 52.4° |
| C11 | C12 | H7 | H8 | 119.1° | 120.0° |
| C12 | C11 | N10 | H40 | 58.8° | 24.9° |
| O20 | C19 | C11 | H9 | 59.0° | 65.0° |
| O20 | C19 | S1 | O1 | 52.3° | 61.0° |
| O20 | C19 | S1 | O2 | 121.7° | 177.8° |
| O20 | C19 | S1 | O3 | 121.7° | 60.0° |
| C12 | C13 | C17 | C14 | 123.8° | 118.7° |
| C12 | C13 | C17 | H6 | 121.4° | 122.6° |
| C12 | C13 | C14 | H6 | 120.3° | 122.6° |
| C12 | C13 | C17 | C16 | 140.6° | 94.0° |
| C12 | C13 | C14 | O18 | 43.8° | 77.6° |
| C12 | C13 | C14 | N15 | 135.8° | 102.6° |
| C12 | C13 | C17 | H3 | 21.0° | 147.9° |
| C12 | C13 | C17 | H4 | 99.9° | 24.1° |
| C13 | C12 | H7 | H8 | 119.1° | 120.0° |
| C13 | C12 | C11 | H9 | 53.1° | 55.0° |
| C17 | C13 | C14 | H6 | 114.4° | 118.7° |
| C13 | C17 | C16 | H3 | 119.5° | 118.2° |
| C13 | C17 | C16 | H4 | 119.5° | 118.2° |
| C17 | C13 | C14 | O18 | 169.1° | 163.8° |
| C17 | C13 | C14 | N15 | 10.5° | 16.0° |
| C13 | C17 | C16 | N15 | 17.2° | 25.4° |
| C13 | C17 | C16 | H1 | 136.4° | 93.7° |
| C13 | C17 | C16 | H2 | 102.0° | 144.3° |
| C13 | C17 | H3 | H4 | 121.4° | 123.9° |
| C17 | C13 | C12 | H7 | 179.9° | 55.0° |
| C17 | C13 | C12 | H8 | 60.6° | 65.0° |
| C14 | C13 | C17 | C16 | 16.8° | 24.7° |
| C13 | C14 | O18 | N15 | 179.7° | 179.7° |
| C13 | C14 | N15 | C16 | 0.3° | 0.6° |
| C14 | C13 | C17 | H3 | 102.7° | 93.5° |
| C14 | C13 | C17 | H4 | 136.3° | 142.8° |
| C14 | C13 | C12 | H7 | 61.7° | 169.7° |
| C14 | C13 | C12 | H8 | 57.7° | 49.7° |
| C13 | C14 | N15 | H41 | 179.7° | 179.3° |
| C17 | C16 | N15 | C14 | 11.2° | 17.2° |
| C17 | C16 | N15 | H1 | 119.2° | 119.1° |
| C17 | C16 | N15 | H2 | 119.2° | 118.9° |
| C17 | C16 | H1 | H2 | 122.3° | 121.9° |
| C16 | C17 | H3 | H4 | 121.4° | 123.7° |
| C16 | C17 | C13 | H6 | 98.0° | 143.4° |
| C17 | C16 | N15 | H41 | 168.8° | 162.8° |
| O18 | C14 | N15 | C16 | 180.0° | 179.6° |
| O18 | C14 | C13 | H6 | 76.4° | 45.0° |
| O18 | C14 | N15 | H41 | 0.0° | 0.4° |
| C14 | N15 | C16 | H41 | 180.0° | 180.0° |
| C14 | N15 | C16 | H1 | 130.4° | 102.0° |
| C14 | N15 | C16 | H2 | 108.0° | 136.0° |
| N15 | C14 | C13 | H6 | 103.9° | 134.7° |
| N15 | C16 | H1 | H2 | 122.3° | 122.0° |
| N15 | C16 | C17 | H3 | 102.3° | 92.8° |
| N15 | C16 | C17 | H4 | 136.7° | 143.6° |
| H1 | C16 | C17 | H3 | 16.9° | 148.2° |
| H1 | C16 | C17 | H4 | 104.0° | 24.5° |
| H1 | C16 | N15 | H41 | 49.6° | 78.1° |
| H2 | C16 | C17 | H3 | 138.5° | 26.2° |
| H2 | C16 | C17 | H4 | 17.6° | 97.5° |
| H2 | C16 | N15 | H41 | 72.0° | 43.9° |
| H3 | C17 | C13 | H6 | 142.5° | 25.2° |
| H4 | C17 | C13 | H6 | 21.5° | 98.5° |
| H5 | C19 | C11 | H9 | 63.4° | 54.9° |
| H5 | C19 | O20 | H42 | 60.5° | 180.0° |
| H5 | C19 | S1 | O1 | 70.2° | 178.9° |
| H5 | C19 | S1 | O2 | 115.8° | 57.8° |
| H5 | C19 | S1 | O3 | 115.8° | 60.0° |
| H6 | C13 | C12 | H7 | 58.7° | 67.6° |
| H6 | C13 | C12 | H8 | 178.1° | 172.3° |
| H7 | C12 | C11 | H9 | 173.4° | 65.0° |
| H8 | C12 | C11 | H9 | 67.2° | 175.0° |
| H9 | C11 | N10 | H40 | 177.2° | 145.0° |
| H10 | C04 | C05 | H11 | 68.1° | 175.0° |
| H10 | C04 | C05 | H12 | 173.1° | 65.1° |
| H10 | C04 | N03 | H39 | 124.8° | 145.0° |
| H11 | C05 | C06 | H13 | 178.6° | 65.0° |
| H12 | C05 | C06 | H13 | 59.8° | 175.0° |
| H13 | C06 | C07 | H14 | 62.9° | 180.0° |
| H13 | C06 | C07 | H15 | 57.1° | 60.0° |
| H13 | C06 | C07 | H16 | 177.1° | 60.0° |
| H13 | C06 | C08 | H17 | 62.9° | 180.0° |
| H13 | C06 | C08 | H18 | 177.1° | 60.0° |
| H13 | C06 | C08 | H19 | 57.1° | 60.0° |
| H14 | C07 | H15 | H16 | 120.0° | 119.9° |
| H17 | C08 | H18 | H19 | 120.0° | 120.0° |
| H20 | C23 | C24 | H22 | 174.6° | 149.3° |
| H21 | C23 | C24 | H22 | 55.8° | 90.6° |
| H22 | C24 | C25 | H23 | 149.0° | 145.0° |
| H22 | C24 | C33 | H37 | 4.9° | 145.0° |
| H22 | C24 | C33 | H38 | 145.5° | 0.1° |
| H23 | C25 | C26 | H24 | 14.9° | 149.4° |
| H23 | C25 | C26 | H25 | 133.2° | 90.6° |
| H23 | C25 | C33 | H37 | 145.3° | 0.0° |
| H23 | C25 | C33 | H38 | 4.8° | 145.1° |
| H24 | C26 | C27 | H26 | 166.6° | 65.0° |
| H25 | C26 | C27 | H26 | 75.2° | 175.0° |
| H26 | C27 | C28 | H27 | 178.6° | 60.0° |
| H26 | C27 | C28 | H28 | 62.1° | 179.9° |
| H26 | C27 | C32 | H35 | 61.0° | 180.0° |
| H26 | C27 | C32 | H36 | 179.9° | 60.0° |
| H27 | C28 | C29 | H29 | 58.3° | 60.0° |
| H27 | C28 | C29 | H30 | 177.7° | 60.0° |
| H28 | C28 | C29 | H29 | 61.1° | 180.0° |
| H28 | C28 | C29 | H30 | 58.3° | 60.0° |
| H29 | C29 | C30 | H31 | 64.2° | 60.0° |
| H29 | C29 | C30 | H32 | 55.5° | 180.0° |
| H30 | C29 | C30 | H31 | 55.2° | 60.0° |
| H30 | C29 | C30 | H32 | 174.9° | 60.0° |
| H31 | C30 | C31 | H33 | 53.7° | 60.0° |
| H31 | C30 | C31 | H34 | 65.7° | 60.0° |
| H32 | C30 | C31 | H33 | 173.4° | 180.0° |
| H32 | C30 | C31 | H34 | 54.0° | 60.0° |
| H33 | C31 | C32 | H35 | 56.1° | 180.0° |
| H33 | C31 | C32 | H36 | 175.2° | 60.0° |
| H34 | C31 | C32 | H35 | 63.4° | 60.0° |
| H34 | C31 | C32 | H36 | 55.7° | 60.0° |
| O1 | S1 | O2 | O3 | 90.0° | 117.5° |
| O1 | S1 | O2 | H43 | 90.0° | 180.0° |
| O1 | S1 | O3 | H44 | 90.0° | 55.1° |
| O2 | S1 | O3 | H44 | 90.0° | 62.4° |
| O3 | S1 | O2 | H43 | 90.0° | 62.4° |
