PJR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C08 | C06 | sing | 1.53Å | 1.53Å | |
| F33 | C29 | sing | 1.40Å | 1.36Å | |
| F32 | C29 | sing | 1.40Å | 1.34Å | |
| C30 | C29 | sing | 1.53Å | 1.57Å | |
| C30 | C31 | sing | 1.53Å | 1.53Å | |
| C29 | C28 | sing | 1.53Å | 1.55Å | |
| C06 | C07 | sing | 1.53Å | 1.54Å | |
| C06 | C05 | sing | 1.53Å | 1.55Å | |
| C31 | C26 | sing | 1.53Å | 1.54Å | |
| C28 | C27 | sing | 1.53Å | 1.50Å | |
| C05 | C04 | sing | 1.53Å | 1.55Å | |
| C26 | C27 | sing | 1.53Å | 1.52Å | |
| C26 | C25 | sing | 1.53Å | 1.52Å | |
| N03 | C04 | sing | 1.47Å | 1.47Å | |
| N03 | C02 | sing | 1.35Å | 1.39Å | |
| C04 | C09 | sing | 1.51Å | 1.56Å | |
| O22 | C02 | sing | 1.35Å | 1.37Å | |
| O22 | C23 | sing | 1.45Å | 1.41Å | |
| C02 | O01 | doub | 1.22Å | 1.22Å | |
| C25 | C24 | sing | 1.53Å | 1.53Å | |
| C25 | C34 | sing | 1.53Å | 1.49Å | |
| C24 | C23 | sing | 1.53Å | 1.52Å | |
| C24 | C34 | sing | 1.53Å | 1.51Å | |
| C09 | O21 | doub | 1.21Å | 1.22Å | |
| C09 | N10 | sing | 1.35Å | 1.38Å | |
| N10 | C11 | sing | 1.47Å | 1.45Å | |
| S1 | C19 | sing | 1.81Å | 1.77Å | |
| C19 | C11 | sing | 1.53Å | 1.55Å | |
| C19 | O20 | sing | 1.43Å | 1.39Å | |
| C11 | C12 | sing | 1.53Å | 1.57Å | |
| C12 | C13 | sing | 1.53Å | 1.56Å | |
| C13 | C17 | sing | 1.55Å | 1.55Å | |
| C13 | C14 | sing | 1.51Å | 1.55Å | |
| C17 | C16 | sing | 1.54Å | 1.54Å | |
| C14 | O18 | doub | 1.21Å | 1.21Å | |
| C14 | N15 | sing | 1.34Å | 1.40Å | |
| C16 | N15 | sing | 1.47Å | 1.47Å | |
| C04 | H1 | sing | 1.09Å | 1.10Å | |
| C05 | H2 | sing | 1.09Å | 1.10Å | |
| C05 | H3 | sing | 1.09Å | 1.10Å | |
| C06 | H4 | sing | 1.09Å | 1.10Å | |
| C07 | H5 | sing | 1.09Å | 1.10Å | |
| C07 | H6 | sing | 1.09Å | 1.10Å | |
| C07 | H7 | sing | 1.09Å | 1.10Å | |
| C08 | H8 | sing | 1.09Å | 1.10Å | |
| C08 | H9 | sing | 1.09Å | 1.10Å | |
| C08 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | 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 | |
| C27 | 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 | |
| C30 | H29 | sing | 1.09Å | 1.10Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C31 | H32 | sing | 1.09Å | 1.10Å | |
| C34 | H33 | sing | 1.09Å | 1.10Å | |
| C34 | H34 | sing | 1.09Å | 1.10Å | |
| N03 | H35 | sing | 0.97Å | 1.00Å | |
| N10 | H36 | sing | 0.97Å | 1.00Å | |
| N15 | H37 | sing | 0.97Å | 1.00Å | |
| O20 | H38 | sing | 0.97Å | 0.95Å | |
| S1 | O1 | sing | 1.52Å | 1.79Å | |
| S1 | O2 | sing | 1.52Å | 35.30Å | |
| S1 | O3 | doub | 1.42Å | 35.30Å | |
| O1 | H39 | sing | 0.97Å | 0.95Å | |
| O2 | H40 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C08 | C06 | C07 | 107.5° | 109.5° |
| C08 | C06 | C05 | 112.1° | 109.5° |
| C08 | C06 | H4 | 108.4° | 109.5° |
| C06 | C08 | H8 | 109.5° | 109.4° |
| C06 | C08 | H9 | 109.4° | 109.5° |
| C06 | C08 | H10 | 109.5° | 109.5° |
| F33 | C29 | F32 | 103.0° | 109.5° |
| F33 | C29 | C30 | 110.9° | 109.5° |
| F33 | C29 | C28 | 109.9° | 109.4° |
| F32 | C29 | C30 | 110.5° | 109.5° |
| F32 | C29 | C28 | 109.2° | 109.5° |
| C29 | C30 | C31 | 111.5° | 109.5° |
| C30 | C29 | C28 | 112.9° | 109.4° |
| C29 | C30 | H29 | 109.0° | 109.4° |
| C29 | C30 | H30 | 109.0° | 109.5° |
| C30 | C31 | C26 | 110.1° | 109.5° |
| C31 | C30 | H29 | 109.0° | 109.5° |
| C31 | C30 | H30 | 109.0° | 109.5° |
| C30 | C31 | H31 | 109.3° | 109.5° |
| C30 | C31 | H32 | 109.3° | 109.5° |
| C29 | C28 | C27 | 109.3° | 109.5° |
| C29 | C28 | H27 | 109.5° | 109.4° |
| C29 | C28 | H28 | 109.5° | 109.5° |
| C07 | C06 | C05 | 112.3° | 109.5° |
| C07 | C06 | H4 | 108.2° | 109.4° |
| C06 | C07 | H5 | 109.5° | 109.4° |
| C06 | C07 | H6 | 109.4° | 109.5° |
| C06 | C07 | H7 | 109.4° | 109.5° |
| C06 | C05 | C04 | 112.7° | 109.4° |
| C06 | C05 | H2 | 108.6° | 109.5° |
| C06 | C05 | H3 | 108.6° | 109.5° |
| C05 | C06 | H4 | 108.1° | 109.5° |
| C31 | C26 | C27 | 105.5° | 109.5° |
| C31 | C26 | C25 | 114.2° | 109.5° |
| C31 | C26 | H24 | 104.7° | 109.4° |
| C26 | C31 | H31 | 109.3° | 109.5° |
| C26 | C31 | H32 | 109.3° | 109.4° |
| C28 | C27 | C26 | 110.2° | 109.5° |
| C28 | C27 | H25 | 109.3° | 109.5° |
| C28 | C27 | H26 | 109.3° | 109.5° |
| C27 | C28 | H27 | 109.5° | 109.5° |
| C27 | C28 | H28 | 109.5° | 109.5° |
| C05 | C04 | N03 | 113.2° | 109.5° |
| C05 | C04 | C09 | 109.5° | 109.5° |
| C05 | C04 | H1 | 108.1° | 109.5° |
| C04 | C05 | H2 | 108.7° | 109.5° |
| C04 | C05 | H3 | 108.6° | 109.4° |
| C27 | C26 | C25 | 121.0° | 109.5° |
| C27 | C26 | H24 | 104.9° | 109.4° |
| C26 | C27 | H25 | 109.3° | 109.4° |
| C26 | C27 | H26 | 109.3° | 109.5° |
| C26 | C25 | C24 | 125.9° | 117.5° |
| C26 | C25 | C34 | 126.3° | 117.5° |
| C26 | C25 | H23 | 111.7° | 115.6° |
| C25 | C26 | H24 | 104.9° | 109.5° |
| C04 | N03 | C02 | 121.0° | 120.0° |
| N03 | C04 | C09 | 108.9° | 109.5° |
| N03 | C04 | H1 | 109.1° | 109.5° |
| C04 | N03 | H35 | 119.5° | 120.0° |
| N03 | C02 | O22 | 115.8° | 120.0° |
| N03 | C02 | O01 | 123.7° | 120.0° |
| C02 | N03 | H35 | 119.5° | 120.0° |
| C04 | C09 | O21 | 121.3° | 120.0° |
| C04 | C09 | N10 | 119.7° | 120.0° |
| C09 | C04 | H1 | 107.9° | 109.5° |
| C02 | O22 | C23 | 116.2° | 117.0° |
| O22 | C02 | O01 | 120.5° | 120.1° |
| O22 | C23 | C24 | 113.9° | 109.5° |
| O22 | C23 | H20 | 108.3° | 109.5° |
| O22 | C23 | H21 | 108.4° | 109.4° |
| C24 | C25 | C34 | 60.0° | 60.0° |
| C25 | C24 | C23 | 117.1° | 117.5° |
| C25 | C24 | C34 | 58.8° | 60.0° |
| C25 | C24 | H22 | 116.2° | 117.5° |
| C24 | C25 | H23 | 111.5° | 117.5° |
| C25 | C34 | C24 | 61.2° | 60.0° |
| C34 | C25 | H23 | 112.1° | 117.5° |
| C25 | C34 | H33 | 119.8° | 117.5° |
| C25 | C34 | H34 | 119.8° | 117.5° |
| C23 | C24 | C34 | 119.3° | 117.5° |
| C24 | C23 | H20 | 108.4° | 109.5° |
| C24 | C23 | H21 | 108.3° | 109.4° |
| C23 | C24 | H22 | 116.4° | 115.5° |
| C34 | C24 | H22 | 116.6° | 117.5° |
| C24 | C34 | H33 | 119.8° | 117.5° |
| C24 | C34 | H34 | 119.8° | 117.5° |
| O21 | C09 | N10 | 119.0° | 120.0° |
| C09 | N10 | C11 | 123.1° | 120.0° |
| C09 | N10 | H36 | 118.5° | 120.1° |
| N10 | C11 | C19 | 108.4° | 109.5° |
| N10 | C11 | C12 | 110.0° | 109.5° |
| N10 | C11 | H11 | 110.4° | 109.5° |
| C11 | N10 | H36 | 118.5° | 119.9° |
| S1 | C19 | C11 | 108.0° | 109.5° |
| S1 | C19 | O20 | 110.7° | 109.5° |
| S1 | C19 | H19 | 107.4° | 109.4° |
| C19 | S1 | O1 | 97.4° | 108.4° |
| C19 | S1 | O2 | 122.2° | 108.3° |
| C19 | S1 | O3 | 122.2° | 114.6° |
| C11 | C19 | O20 | 108.5° | 109.5° |
| C19 | C11 | C12 | 110.1° | 109.5° |
| C19 | C11 | H11 | 109.1° | 109.4° |
| C11 | C19 | H19 | 109.9° | 109.5° |
| O20 | C19 | H19 | 112.2° | 109.5° |
| C19 | O20 | H38 | 109.5° | 114.0° |
| C11 | C12 | C13 | 111.7° | 109.4° |
| C12 | C11 | H11 | 108.8° | 109.5° |
| C11 | C12 | H12 | 108.9° | 109.5° |
| C11 | C12 | H13 | 108.9° | 109.5° |
| C12 | C13 | C17 | 110.8° | 110.5° |
| C12 | C13 | C14 | 112.9° | 110.5° |
| C13 | C12 | H12 | 108.9° | 109.5° |
| C13 | C12 | H13 | 108.9° | 109.5° |
| C12 | C13 | H14 | 110.0° | 110.4° |
| C17 | C13 | C14 | 102.8° | 104.2° |
| C13 | C17 | C16 | 105.7° | 101.8° |
| C17 | C13 | H14 | 110.1° | 110.5° |
| C13 | C17 | H17 | 110.4° | 111.0° |
| C13 | C17 | H18 | 110.4° | 110.9° |
| C13 | C14 | O18 | 128.2° | 124.9° |
| C13 | C14 | N15 | 108.4° | 110.1° |
| C14 | C13 | H14 | 110.1° | 110.5° |
| C17 | C16 | N15 | 104.0° | 105.5° |
| C17 | C16 | H15 | 110.8° | 110.2° |
| C17 | C16 | H16 | 110.8° | 110.3° |
| C16 | C17 | H17 | 110.4° | 111.0° |
| C16 | C17 | H18 | 110.4° | 111.0° |
| O18 | C14 | N15 | 123.4° | 125.0° |
| C14 | N15 | C16 | 112.9° | 111.3° |
| C14 | N15 | H37 | 123.5° | 124.3° |
| N15 | C16 | H15 | 110.8° | 110.3° |
| N15 | C16 | H16 | 110.8° | 110.2° |
| C16 | N15 | H37 | 123.6° | 124.4° |
| H2 | C05 | H3 | 109.5° | 109.5° |
| H5 | C07 | H6 | 109.5° | 109.5° |
| H5 | C07 | H7 | 109.4° | 109.5° |
| H6 | C07 | H7 | 109.5° | 109.5° |
| H8 | C08 | H9 | 109.5° | 109.5° |
| H8 | C08 | H10 | 109.5° | 109.5° |
| H9 | C08 | H10 | 109.5° | 109.5° |
| H12 | C12 | H13 | 109.5° | 109.5° |
| H15 | C16 | H16 | 109.5° | 110.2° |
| H17 | C17 | H18 | 109.5° | 110.9° |
| H20 | C23 | H21 | 109.5° | 109.5° |
| H25 | C27 | H26 | 109.4° | 109.4° |
| H27 | C28 | H28 | 109.4° | 109.5° |
| H29 | C30 | H30 | 109.5° | 109.5° |
| H31 | C31 | H32 | 109.5° | 109.4° |
| H33 | C34 | H34 | 109.4° | 115.6° |
| O1 | S1 | O2 | 140.2° | 108.7° |
| O1 | S1 | O3 | 140.2° | 108.3° |
| S1 | O1 | H39 | 109.5° | 114.0° |
| O2 | S1 | O3 | 0.0° | 108.3° |
| S1 | O2 | H40 | 90.0° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C08 | C06 | C07 | C05 | 123.8° | 120.0° |
| C08 | C06 | C07 | H4 | 116.9° | 120.0° |
| C08 | C06 | C05 | H4 | 119.4° | 120.0° |
| C08 | C06 | C05 | C04 | 179.3° | 174.4° |
| C08 | C06 | C05 | H2 | 58.9° | 65.6° |
| C08 | C06 | C05 | H3 | 60.2° | 54.5° |
| C08 | C06 | C07 | H5 | 180.0° | 56.3° |
| C08 | C06 | C07 | H6 | 60.0° | 63.7° |
| C08 | C06 | C07 | H7 | 60.0° | 176.3° |
| C06 | C08 | H8 | H9 | 120.0° | 120.0° |
| C06 | C08 | H8 | H10 | 120.0° | 120.0° |
| C06 | C08 | H9 | H10 | 120.0° | 120.0° |
| F33 | C29 | F32 | C30 | 118.5° | 120.0° |
| F33 | C29 | F32 | C28 | 116.8° | 120.0° |
| F33 | C29 | C30 | C28 | 123.8° | 119.9° |
| F33 | C29 | C30 | C31 | 170.1° | 180.0° |
| F33 | C29 | C28 | C27 | 174.0° | 180.0° |
| F33 | C29 | C28 | H27 | 54.0° | 60.0° |
| F33 | C29 | C28 | H28 | 66.0° | 59.9° |
| F33 | C29 | C30 | H29 | 69.5° | 60.1° |
| F33 | C29 | C30 | H30 | 49.8° | 60.0° |
| F32 | C29 | C30 | C28 | 122.6° | 120.0° |
| F32 | C29 | C30 | C31 | 76.3° | 60.0° |
| F32 | C29 | C28 | C27 | 73.7° | 59.9° |
| F32 | C29 | C28 | H27 | 166.3° | 60.0° |
| F32 | C29 | C28 | H28 | 46.3° | 180.0° |
| F32 | C29 | C30 | H29 | 44.1° | 60.0° |
| F32 | C29 | C30 | H30 | 163.4° | 179.9° |
| C29 | C30 | C31 | H29 | 120.3° | 119.9° |
| C29 | C30 | C31 | H30 | 120.3° | 120.0° |
| C29 | C30 | C31 | C26 | 54.0° | 60.0° |
| C30 | C29 | C28 | C27 | 49.7° | 60.0° |
| C30 | C29 | C28 | H27 | 70.3° | 180.0° |
| C30 | C29 | C28 | H28 | 169.7° | 60.0° |
| C29 | C30 | H29 | H30 | 119.1° | 120.0° |
| C29 | C30 | C31 | H31 | 66.1° | 179.9° |
| C29 | C30 | C31 | H32 | 174.0° | 60.0° |
| C31 | C30 | C29 | C28 | 46.4° | 60.0° |
| C30 | C31 | C26 | H31 | 120.1° | 120.0° |
| C30 | C31 | C26 | H32 | 120.1° | 120.0° |
| C30 | C31 | C26 | C27 | 64.6° | 60.0° |
| C30 | C31 | C26 | C25 | 160.0° | 180.0° |
| C30 | C31 | C26 | H24 | 45.9° | 60.0° |
| C31 | C30 | H29 | H30 | 119.1° | 120.0° |
| C30 | C31 | H31 | H32 | 119.7° | 120.0° |
| C29 | C28 | C27 | H27 | 120.0° | 119.9° |
| C29 | C28 | C27 | H28 | 120.0° | 120.0° |
| C29 | C28 | C27 | C26 | 62.6° | 60.0° |
| C29 | C28 | C27 | H25 | 177.3° | 60.0° |
| C29 | C28 | C27 | H26 | 57.5° | 180.0° |
| C29 | C28 | H27 | H28 | 120.0° | 120.0° |
| C28 | C29 | C30 | H29 | 166.7° | 180.0° |
| C28 | C29 | C30 | H30 | 73.9° | 60.0° |
| C07 | C06 | C05 | H4 | 119.4° | 120.0° |
| C07 | C06 | C05 | C04 | 58.1° | 65.6° |
| C07 | C06 | C05 | H2 | 62.3° | 54.4° |
| C07 | C06 | C05 | H3 | 178.6° | 174.5° |
| C06 | C07 | H5 | H6 | 120.0° | 120.0° |
| C06 | C07 | H5 | H7 | 120.0° | 120.0° |
| C06 | C07 | H6 | H7 | 120.0° | 120.0° |
| C07 | C06 | C08 | H8 | 180.0° | 60.0° |
| C07 | C06 | C08 | H9 | 60.0° | 180.0° |
| C07 | C06 | C08 | H10 | 60.0° | 60.0° |
| C06 | C05 | C04 | H2 | 120.5° | 120.0° |
| C06 | C05 | C04 | H3 | 120.5° | 119.9° |
| C06 | C05 | C04 | N03 | 71.5° | 178.6° |
| C06 | C05 | C04 | C09 | 166.8° | 61.4° |
| C06 | C05 | C04 | H1 | 49.4° | 58.6° |
| C06 | C05 | H2 | H3 | 118.5° | 120.0° |
| C05 | C06 | C07 | H5 | 56.2° | 63.7° |
| C05 | C06 | C07 | H6 | 176.2° | 176.3° |
| C05 | C06 | C07 | H7 | 63.8° | 56.2° |
| C05 | C06 | C08 | H8 | 56.1° | 60.0° |
| C05 | C06 | C08 | H9 | 63.9° | 60.0° |
| C05 | C06 | C08 | H10 | 176.1° | 180.0° |
| C31 | C26 | C27 | C28 | 69.8° | 60.0° |
| C31 | C26 | C27 | C25 | 131.6° | 120.0° |
| C31 | C26 | C27 | H24 | 110.3° | 119.9° |
| C31 | C26 | C25 | H24 | 114.0° | 120.0° |
| C31 | C26 | C25 | C24 | 39.7° | 180.0° |
| C31 | C26 | C25 | C34 | 116.1° | 111.4° |
| C31 | C26 | C25 | H23 | 101.3° | 34.3° |
| C31 | C26 | C27 | H25 | 170.1° | 60.1° |
| C31 | C26 | C27 | H26 | 50.3° | 180.0° |
| C26 | C31 | C30 | H29 | 174.3° | 180.0° |
| C26 | C31 | C30 | H30 | 66.3° | 59.9° |
| C26 | C31 | H31 | H32 | 119.7° | 119.9° |
| C28 | C27 | C26 | H25 | 120.1° | 120.0° |
| C28 | C27 | C26 | H26 | 120.1° | 120.0° |
| C28 | C27 | C26 | C25 | 158.6° | 180.0° |
| C28 | C27 | C26 | H24 | 40.4° | 60.0° |
| C28 | C27 | H25 | H26 | 119.7° | 120.0° |
| C27 | C28 | H27 | H28 | 120.1° | 120.0° |
| C05 | C04 | N03 | C09 | 122.1° | 120.0° |
| C05 | C04 | N03 | H1 | 120.4° | 120.0° |
| C05 | C04 | N03 | C02 | 179.3° | 82.5° |
| C05 | C04 | C09 | H1 | 117.4° | 120.0° |
| C05 | C04 | C09 | O21 | 77.6° | 97.3° |
| C05 | C04 | C09 | N10 | 102.9° | 82.7° |
| C04 | C05 | H2 | H3 | 118.5° | 120.0° |
| C04 | C05 | C06 | H4 | 61.2° | 54.4° |
| C05 | C04 | N03 | H35 | 0.7° | 97.5° |
| C27 | C26 | C25 | H24 | 118.2° | 120.0° |
| C27 | C26 | C25 | C24 | 88.2° | 60.0° |
| C27 | C26 | C25 | C34 | 11.7° | 128.6° |
| C27 | C26 | C25 | H23 | 130.9° | 85.7° |
| C26 | C27 | H25 | H26 | 119.7° | 120.0° |
| C26 | C27 | C28 | H27 | 57.4° | 180.0° |
| C26 | C27 | C28 | H28 | 177.4° | 60.0° |
| C27 | C26 | C31 | H31 | 55.5° | 180.0° |
| C27 | C26 | C31 | H32 | 175.3° | 60.1° |
| C26 | C25 | C24 | C34 | 115.1° | 107.5° |
| C26 | C25 | C24 | H23 | 141.0° | 145.0° |
| C26 | C25 | C34 | H23 | 142.5° | 145.0° |
| C26 | C25 | C24 | C23 | 135.4° | 145.0° |
| C26 | C25 | C24 | H22 | 8.6° | 0.0° |
| C25 | C26 | C27 | H25 | 38.5° | 60.0° |
| C25 | C26 | C27 | H26 | 81.3° | 60.0° |
| C25 | C26 | C31 | H31 | 79.9° | 60.0° |
| C25 | C26 | C31 | H32 | 39.9° | 60.0° |
| C26 | C25 | C34 | H33 | 135.5° | 0.0° |
| C26 | C25 | C34 | H34 | 4.8° | 145.1° |
| C04 | N03 | C02 | H35 | 180.0° | 180.0° |
| N03 | C04 | C09 | H1 | 118.3° | 120.0° |
| C04 | N03 | C02 | O22 | 171.0° | 174.8° |
| C04 | N03 | C02 | O01 | 9.2° | 5.0° |
| N03 | C04 | C09 | O21 | 46.6° | 22.7° |
| N03 | C04 | C09 | N10 | 132.9° | 157.3° |
| N03 | C04 | C05 | H2 | 168.0° | 58.6° |
| N03 | C04 | C05 | H3 | 48.9° | 61.5° |
| C02 | N03 | C04 | C09 | 58.6° | 157.5° |
| N03 | C02 | O22 | O01 | 179.8° | 179.8° |
| N03 | C02 | O22 | C23 | 168.8° | 179.7° |
| C02 | N03 | C04 | H1 | 58.9° | 37.5° |
| C04 | C09 | O21 | N10 | 179.5° | 180.0° |
| C04 | C09 | N10 | C11 | 179.8° | 174.9° |
| C09 | C04 | C05 | H2 | 46.3° | 178.6° |
| C09 | C04 | C05 | H3 | 72.8° | 58.5° |
| C09 | C04 | N03 | H35 | 121.3° | 22.5° |
| C04 | C09 | N10 | H36 | 0.2° | 5.1° |
| C02 | O22 | C23 | C24 | 127.1° | 180.0° |
| C02 | O22 | C23 | H20 | 6.4° | 59.9° |
| C02 | O22 | C23 | H21 | 112.2° | 60.1° |
| O22 | C02 | N03 | H35 | 8.9° | 5.2° |
| C23 | O22 | C02 | O01 | 11.4° | 0.1° |
| O22 | C23 | C24 | C25 | 92.5° | 175.0° |
| O22 | C23 | C24 | H20 | 120.6° | 120.0° |
| O22 | C23 | C24 | H21 | 120.7° | 120.0° |
| O22 | C23 | C24 | C34 | 160.2° | 116.4° |
| O22 | C23 | H20 | H21 | 118.0° | 120.0° |
| O22 | C23 | C24 | H22 | 51.4° | 29.3° |
| O01 | C02 | N03 | H35 | 170.8° | 175.0° |
| C24 | C25 | C34 | H23 | 102.9° | 107.5° |
| C25 | C24 | C23 | C34 | 67.7° | 68.6° |
| C25 | C24 | C23 | H22 | 143.9° | 145.7° |
| C25 | C24 | C34 | H22 | 105.9° | 107.5° |
| C25 | C24 | C23 | H20 | 146.8° | 55.0° |
| C25 | C24 | C23 | H21 | 28.1° | 65.0° |
| C24 | C25 | C26 | H24 | 153.7° | 60.0° |
| C24 | C25 | C34 | H33 | 109.8° | 107.5° |
| C24 | C25 | C34 | H34 | 109.8° | 107.5° |
| C34 | C25 | C26 | H24 | 129.9° | 8.6° |
| C25 | C34 | H33 | H34 | 144.0° | 145.7° |
| C23 | C24 | C34 | H22 | 148.3° | 145.0° |
| C24 | C23 | H20 | H21 | 118.0° | 120.0° |
| C23 | C24 | C25 | H23 | 5.6° | 0.0° |
| C23 | C24 | C34 | H33 | 4.1° | 145.0° |
| C23 | C24 | C34 | H34 | 144.5° | 0.1° |
| C34 | C24 | C23 | H20 | 79.2° | 123.6° |
| C34 | C24 | C23 | H21 | 39.5° | 3.6° |
| C24 | C34 | H33 | H34 | 144.1° | 145.6° |
| O21 | C09 | N10 | C11 | 0.3° | 5.1° |
| O21 | C09 | C04 | H1 | 164.9° | 142.7° |
| O21 | C09 | N10 | H36 | 179.7° | 174.9° |
| C09 | N10 | C11 | H36 | 180.0° | 180.0° |
| C09 | N10 | C11 | C19 | 120.3° | 91.8° |
| C09 | N10 | C11 | C12 | 119.2° | 148.2° |
| N10 | C09 | C04 | H1 | 14.5° | 37.3° |
| C09 | N10 | C11 | H11 | 0.9° | 28.2° |
| N10 | C11 | C19 | S1 | 63.7° | 175.1° |
| N10 | C11 | C19 | C12 | 120.4° | 120.0° |
| N10 | C11 | C19 | H11 | 120.3° | 120.0° |
| N10 | C11 | C19 | O20 | 176.3° | 55.0° |
| N10 | C11 | C12 | H11 | 121.1° | 120.0° |
| N10 | C11 | C12 | C13 | 61.1° | 62.8° |
| N10 | C11 | C12 | H12 | 59.2° | 57.2° |
| N10 | C11 | C12 | H13 | 178.6° | 177.3° |
| N10 | C11 | C19 | H19 | 53.2° | 65.0° |
| S1 | C19 | C11 | O20 | 120.1° | 120.0° |
| S1 | C19 | C11 | H19 | 116.9° | 119.9° |
| S1 | C19 | O20 | H19 | 120.0° | 119.9° |
| S1 | C19 | C11 | C12 | 56.8° | 64.9° |
| S1 | C19 | C11 | H11 | 176.1° | 55.1° |
| S1 | C19 | O20 | H38 | 180.0° | 180.0° |
| C19 | S1 | O1 | O2 | 174.4° | 117.6° |
| C19 | S1 | O1 | O3 | 174.4° | 124.9° |
| C19 | S1 | O2 | O3 | 90.0° | 124.9° |
| C19 | S1 | O1 | H39 | 180.0° | 180.0° |
| C19 | S1 | O2 | H40 | 90.0° | 55.1° |
| C11 | C19 | O20 | H19 | 121.6° | 120.0° |
| C19 | C11 | C12 | H11 | 119.5° | 119.9° |
| C19 | C11 | C12 | C13 | 179.4° | 177.2° |
| C19 | C11 | C12 | H12 | 60.2° | 62.8° |
| C19 | C11 | C12 | H13 | 59.1° | 57.2° |
| C19 | C11 | N10 | H36 | 59.7° | 88.2° |
| C11 | C19 | O20 | H38 | 61.6° | 60.0° |
| C11 | C19 | S1 | O1 | 167.7° | 70.0° |
| C11 | C19 | S1 | O2 | 8.1° | 172.2° |
| C11 | C19 | S1 | O3 | 8.1° | 51.1° |
| O20 | C19 | C11 | C12 | 63.3° | 175.1° |
| O20 | C19 | C11 | H11 | 56.0° | 64.9° |
| O20 | C19 | S1 | O1 | 49.0° | 170.0° |
| O20 | C19 | S1 | O2 | 126.8° | 52.2° |
| O20 | C19 | S1 | O3 | 126.8° | 68.9° |
| C11 | C12 | C13 | H12 | 120.4° | 120.0° |
| C11 | C12 | C13 | H13 | 120.3° | 120.0° |
| C11 | C12 | C13 | C17 | 65.8° | 64.1° |
| C11 | C12 | C13 | C14 | 179.6° | 178.9° |
| C11 | C12 | H12 | H13 | 119.0° | 120.0° |
| C11 | C12 | C13 | H14 | 56.1° | 58.5° |
| C12 | C11 | C19 | H19 | 173.7° | 55.0° |
| C12 | C11 | N10 | H36 | 60.8° | 31.8° |
| C12 | C13 | C17 | C14 | 120.8° | 118.7° |
| C12 | C13 | C17 | H14 | 121.8° | 122.6° |
| C12 | C13 | C14 | H14 | 123.3° | 122.5° |
| C12 | C13 | C17 | C16 | 144.7° | 143.4° |
| C12 | C13 | C14 | O18 | 46.3° | 45.0° |
| C12 | C13 | C14 | N15 | 134.5° | 134.9° |
| C13 | C12 | C11 | H11 | 60.0° | 57.2° |
| C13 | C12 | H12 | H13 | 119.0° | 120.0° |
| C12 | C13 | C17 | H17 | 25.3° | 25.3° |
| C12 | C13 | C17 | H18 | 95.9° | 98.4° |
| C17 | C13 | C14 | H14 | 117.3° | 118.8° |
| C13 | C17 | C16 | H17 | 119.4° | 118.1° |
| C13 | C17 | C16 | H18 | 119.4° | 118.1° |
| C17 | C13 | C14 | O18 | 165.6° | 163.7° |
| C17 | C13 | C14 | N15 | 15.2° | 16.2° |
| C13 | C17 | C16 | N15 | 24.1° | 25.4° |
| C17 | C13 | C12 | H12 | 173.9° | 175.8° |
| C17 | C13 | C12 | H13 | 54.5° | 55.8° |
| C13 | C17 | C16 | H15 | 143.2° | 144.4° |
| C13 | C17 | C16 | H16 | 95.0° | 93.6° |
| C13 | C17 | H17 | H18 | 121.7° | 123.8° |
| C14 | C13 | C17 | C16 | 23.9° | 24.8° |
| C13 | C14 | O18 | N15 | 179.1° | 180.0° |
| C13 | C14 | N15 | C16 | 0.0° | 0.4° |
| C14 | C13 | C12 | H12 | 59.2° | 61.0° |
| C14 | C13 | C12 | H13 | 60.1° | 59.0° |
| C14 | C13 | C17 | H17 | 95.6° | 93.3° |
| C14 | C13 | C17 | H18 | 143.3° | 142.9° |
| C13 | C14 | N15 | H37 | 180.0° | 179.6° |
| C17 | C16 | N15 | C14 | 15.3° | 17.0° |
| C17 | C16 | N15 | H15 | 119.1° | 119.0° |
| C17 | C16 | N15 | H16 | 119.1° | 119.1° |
| C16 | C17 | C13 | H14 | 93.5° | 94.0° |
| C17 | C16 | H15 | H16 | 122.5° | 122.0° |
| C16 | C17 | H17 | H18 | 121.8° | 123.8° |
| C17 | C16 | N15 | H37 | 164.7° | 163.0° |
| O18 | C14 | N15 | C16 | 179.3° | 179.6° |
| O18 | C14 | C13 | H14 | 77.1° | 77.5° |
| O18 | C14 | N15 | H37 | 0.7° | 0.4° |
| C14 | N15 | C16 | H37 | 180.0° | 180.0° |
| N15 | C14 | C13 | H14 | 102.1° | 102.5° |
| C14 | N15 | C16 | H15 | 134.4° | 136.0° |
| C14 | N15 | C16 | H16 | 103.8° | 102.0° |
| N15 | C16 | H15 | H16 | 122.6° | 121.9° |
| N15 | C16 | C17 | H17 | 95.3° | 92.7° |
| N15 | C16 | C17 | H18 | 143.5° | 143.5° |
| H1 | C04 | C05 | H2 | 71.0° | 61.4° |
| H1 | C04 | C05 | H3 | 169.9° | 178.5° |
| H1 | C04 | N03 | H35 | 121.1° | 142.5° |
| H2 | C05 | C06 | H4 | 178.3° | 174.4° |
| H3 | C05 | C06 | H4 | 59.3° | 65.5° |
| H4 | C06 | C07 | H5 | 63.1° | 176.3° |
| H4 | C06 | C07 | H6 | 56.9° | 56.3° |
| H4 | C06 | C07 | H7 | 176.9° | 63.8° |
| H4 | C06 | C08 | H8 | 63.2° | 180.0° |
| H4 | C06 | C08 | H9 | 176.8° | 60.0° |
| H4 | C06 | C08 | H10 | 56.8° | 60.0° |
| H5 | C07 | H6 | H7 | 120.0° | 120.0° |
| H8 | C08 | H9 | H10 | 120.0° | 120.0° |
| H11 | C11 | C12 | H12 | 179.7° | 177.3° |
| H11 | C11 | C12 | H13 | 60.3° | 62.7° |
| H11 | C11 | C19 | H19 | 67.1° | 175.0° |
| H11 | C11 | N10 | H36 | 179.1° | 151.8° |
| H12 | C12 | C13 | H14 | 64.2° | 61.6° |
| H13 | C12 | C13 | H14 | 176.4° | 178.4° |
| H14 | C13 | C17 | H17 | 147.1° | 147.9° |
| H14 | C13 | C17 | H18 | 25.9° | 24.1° |
| H15 | C16 | C17 | H17 | 23.8° | 26.3° |
| H15 | C16 | C17 | H18 | 97.4° | 97.5° |
| H15 | C16 | N15 | H37 | 45.6° | 44.0° |
| H16 | C16 | C17 | H17 | 145.6° | 148.3° |
| H16 | C16 | C17 | H18 | 24.4° | 24.5° |
| H16 | C16 | N15 | H37 | 76.2° | 77.9° |
| H19 | C19 | O20 | H38 | 60.1° | 60.0° |
| H19 | C19 | S1 | O1 | 73.8° | 50.0° |
| H19 | C19 | S1 | O2 | 110.4° | 67.8° |
| H19 | C19 | S1 | O3 | 110.4° | 171.1° |
| H20 | C23 | C24 | H22 | 69.2° | 90.7° |
| H21 | C23 | C24 | H22 | 172.1° | 149.3° |
| H22 | C24 | C25 | H23 | 149.6° | 145.1° |
| H22 | C24 | C34 | H33 | 144.3° | 0.0° |
| H22 | C24 | C34 | H34 | 3.9° | 144.9° |
| H23 | C25 | C26 | H24 | 12.7° | 154.3° |
| H23 | C25 | C34 | H33 | 6.9° | 145.0° |
| H23 | C25 | C34 | H34 | 147.3° | 0.0° |
| H24 | C26 | C27 | H25 | 79.7° | 180.0° |
| H24 | C26 | C27 | H26 | 160.5° | 60.1° |
| H24 | C26 | C31 | H31 | 165.9° | 60.1° |
| H24 | C26 | C31 | H32 | 74.2° | 180.0° |
| H25 | C27 | C28 | H27 | 62.7° | 60.0° |
| H25 | C27 | C28 | H28 | 57.3° | 180.0° |
| H26 | C27 | C28 | H27 | 177.5° | 60.0° |
| H26 | C27 | C28 | H28 | 62.4° | 60.0° |
| H29 | C30 | C31 | H31 | 54.2° | 60.0° |
| H29 | C30 | C31 | H32 | 65.6° | 60.0° |
| H30 | C30 | C31 | H31 | 173.6° | 60.1° |
| H30 | C30 | C31 | H32 | 53.7° | 180.0° |
| O1 | S1 | O2 | O3 | 90.0° | 117.5° |
| O1 | S1 | O2 | H40 | 90.0° | 62.5° |
| O2 | S1 | O1 | H39 | 5.6° | 62.4° |
| O3 | S1 | O1 | H39 | 5.6° | 55.1° |
| O3 | S1 | O2 | H40 | 90.0° | 180.0° |
