S3A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O23 | C21 | doub | 1.21Å | 1.25Å | |
| C21 | C20 | sing | 1.51Å | 1.51Å | |
| C21 | O22 | sing | 1.34Å | 1.25Å | |
| O17 | C16 | doub | 1.21Å | 1.25Å | |
| C20 | C19 | sing | 1.53Å | 1.52Å | |
| O18 | C16 | sing | 1.34Å | 1.25Å | |
| C16 | C15 | sing | 1.51Å | 1.50Å | |
| C19 | C15 | sing | 1.53Å | 1.52Å | |
| C15 | C14 | sing | 1.53Å | 1.52Å | |
| C14 | P11 | sing | 1.82Å | 1.81Å | |
| O25 | P24 | doub | 1.48Å | 1.51Å | |
| O26 | P24 | sing | 1.61Å | 1.51Å | |
| P24 | O12 | sing | 1.61Å | 1.61Å | |
| P24 | O27 | sing | 1.61Å | 1.51Å | |
| P11 | O12 | sing | 1.61Å | 1.61Å | |
| P11 | O13 | doub | 1.48Å | 1.48Å | |
| P11 | C10 | sing | 1.82Å | 1.82Å | |
| C10 | C9 | sing | 1.53Å | 1.53Å | |
| C9 | C1 | sing | 1.53Å | 1.53Å | |
| O4 | C3 | doub | 1.21Å | 1.22Å | |
| C3 | N2 | sing | 1.35Å | 1.33Å | |
| C3 | C5 | sing | 1.51Å | 1.50Å | |
| C1 | N2 | sing | 1.46Å | 1.45Å | |
| C1 | C6 | sing | 1.51Å | 1.50Å | |
| C6 | O7 | doub | 1.21Å | 1.25Å | |
| C6 | O8 | sing | 1.34Å | 1.25Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C19 | H7 | sing | 1.09Å | 1.10Å | |
| C19 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H12 | sing | 1.09Å | 1.10Å | |
| C5 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| N2 | H16 | sing | 0.97Å | 1.00Å | |
| O18 | H17 | sing | 0.97Å | 0.95Å | |
| O22 | H18 | sing | 0.97Å | 0.95Å | |
| O26 | H19 | sing | 0.97Å | 0.95Å | |
| O27 | H20 | sing | 0.97Å | 0.95Å | |
| O8 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O23 | C21 | C20 | 118.3° | 120.0° |
| O23 | C21 | O22 | 122.7° | 120.0° |
| C20 | C21 | O22 | 119.0° | 119.9° |
| C21 | C20 | C19 | 107.1° | 109.4° |
| C21 | C20 | H9 | 110.0° | 109.5° |
| C21 | C20 | H10 | 110.1° | 109.5° |
| C21 | O22 | H18 | 109.5° | 117.0° |
| O17 | C16 | O18 | 122.9° | 120.0° |
| O17 | C16 | C15 | 118.3° | 120.0° |
| C20 | C19 | C15 | 110.8° | 109.5° |
| C20 | C19 | H7 | 109.1° | 109.5° |
| C20 | C19 | H8 | 109.1° | 109.4° |
| C19 | C20 | H9 | 110.1° | 109.5° |
| C19 | C20 | H10 | 110.1° | 109.4° |
| O18 | C16 | C15 | 118.8° | 120.0° |
| C16 | O18 | H17 | 109.5° | 117.0° |
| C16 | C15 | C19 | 108.5° | 109.4° |
| C16 | C15 | C14 | 111.2° | 109.5° |
| C16 | C15 | H6 | 109.7° | 109.4° |
| C19 | C15 | C14 | 108.4° | 109.5° |
| C19 | C15 | H6 | 109.5° | 109.4° |
| C15 | C19 | H7 | 109.1° | 109.5° |
| C15 | C19 | H8 | 109.1° | 109.5° |
| C15 | C14 | P11 | 108.1° | 109.5° |
| C15 | C14 | H4 | 109.8° | 109.5° |
| C15 | C14 | H5 | 109.8° | 109.5° |
| C14 | C15 | H6 | 109.5° | 109.5° |
| C14 | P11 | O12 | 109.3° | 109.5° |
| C14 | P11 | O13 | 109.3° | 109.5° |
| C14 | P11 | C10 | 110.8° | 109.4° |
| P11 | C14 | H4 | 109.8° | 109.4° |
| P11 | C14 | H5 | 109.8° | 109.5° |
| O25 | P24 | O26 | 108.7° | 109.5° |
| O25 | P24 | O12 | 111.0° | 109.5° |
| O25 | P24 | O27 | 110.3° | 109.5° |
| O26 | P24 | O12 | 107.4° | 109.5° |
| O26 | P24 | O27 | 110.6° | 109.5° |
| P24 | O26 | H19 | 109.5° | 114.0° |
| O12 | P24 | O27 | 108.8° | 109.5° |
| P24 | O12 | P11 | 124.6° | 134.0° |
| P24 | O27 | H20 | 109.5° | 114.1° |
| O12 | P11 | O13 | 107.3° | 109.5° |
| O12 | P11 | C10 | 111.2° | 109.5° |
| O13 | P11 | C10 | 108.9° | 109.5° |
| P11 | C10 | C9 | 108.6° | 109.5° |
| P11 | C10 | H2 | 109.7° | 109.5° |
| P11 | C10 | H3 | 109.7° | 109.5° |
| C10 | C9 | C1 | 113.6° | 109.5° |
| C9 | C10 | H2 | 109.7° | 109.5° |
| C9 | C10 | H3 | 109.7° | 109.5° |
| C10 | C9 | H14 | 108.4° | 109.5° |
| C10 | C9 | H15 | 108.4° | 109.4° |
| C9 | C1 | N2 | 110.0° | 109.5° |
| C9 | C1 | C6 | 109.2° | 109.5° |
| C9 | C1 | H1 | 108.4° | 109.5° |
| C1 | C9 | H14 | 108.4° | 109.5° |
| C1 | C9 | H15 | 108.4° | 109.5° |
| O4 | C3 | N2 | 122.3° | 120.0° |
| O4 | C3 | C5 | 122.0° | 120.0° |
| N2 | C3 | C5 | 115.8° | 120.0° |
| C3 | N2 | C1 | 122.4° | 120.0° |
| C3 | N2 | H16 | 118.8° | 120.0° |
| C3 | C5 | H11 | 109.5° | 109.5° |
| C3 | C5 | H12 | 109.4° | 109.5° |
| C3 | C5 | H13 | 109.5° | 109.4° |
| N2 | C1 | C6 | 111.1° | 109.5° |
| N2 | C1 | H1 | 109.4° | 109.5° |
| C1 | N2 | H16 | 118.8° | 120.0° |
| C1 | C6 | O7 | 118.7° | 120.0° |
| C1 | C6 | O8 | 118.9° | 120.0° |
| C6 | C1 | H1 | 108.7° | 109.5° |
| O7 | C6 | O8 | 122.4° | 120.0° |
| C6 | O8 | H21 | 109.5° | 117.0° |
| H2 | C10 | H3 | 109.5° | 109.5° |
| H4 | C14 | H5 | 109.5° | 109.5° |
| H7 | C19 | H8 | 109.5° | 109.5° |
| H9 | C20 | H10 | 109.5° | 109.5° |
| H11 | C5 | H12 | 109.5° | 109.5° |
| H11 | C5 | H13 | 109.5° | 109.5° |
| H12 | C5 | H13 | 109.5° | 109.4° |
| H14 | C9 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O23 | C21 | C20 | O22 | 178.1° | 180.0° |
| O23 | C21 | C20 | C19 | 110.6° | 0.0° |
| O23 | C21 | C20 | H9 | 129.7° | 120.0° |
| O23 | C21 | C20 | H10 | 9.1° | 120.0° |
| O23 | C21 | O22 | H18 | 0.0° | 0.0° |
| C21 | C20 | C19 | H9 | 119.6° | 120.0° |
| C21 | C20 | C19 | H10 | 119.7° | 120.0° |
| C21 | C20 | C19 | C15 | 174.6° | 180.0° |
| C21 | C20 | C19 | H7 | 65.2° | 60.0° |
| C21 | C20 | C19 | H8 | 54.4° | 60.0° |
| C21 | C20 | H9 | H10 | 121.1° | 120.0° |
| C20 | C21 | O22 | H18 | 178.0° | 180.0° |
| O22 | C21 | C20 | C19 | 67.5° | 180.0° |
| O22 | C21 | C20 | H9 | 52.2° | 60.0° |
| O22 | C21 | C20 | H10 | 172.9° | 60.1° |
| O17 | C16 | O18 | C15 | 179.2° | 179.9° |
| O17 | C16 | C15 | C19 | 98.7° | 87.9° |
| O17 | C16 | C15 | C14 | 142.1° | 32.1° |
| O17 | C16 | C15 | H6 | 20.8° | 152.2° |
| O17 | C16 | O18 | H17 | 0.0° | 0.1° |
| C20 | C19 | C15 | C16 | 66.1° | 64.9° |
| C20 | C19 | C15 | H7 | 120.2° | 120.0° |
| C20 | C19 | C15 | H8 | 120.2° | 120.0° |
| C20 | C19 | C15 | C14 | 173.0° | 175.0° |
| C20 | C19 | C15 | H6 | 53.7° | 55.0° |
| C20 | C19 | H7 | H8 | 119.4° | 120.0° |
| C19 | C20 | H9 | H10 | 121.1° | 120.0° |
| O18 | C16 | C15 | C19 | 80.5° | 92.1° |
| O18 | C16 | C15 | C14 | 38.7° | 147.8° |
| O18 | C16 | C15 | H6 | 159.9° | 27.8° |
| C16 | C15 | C19 | C14 | 120.9° | 120.0° |
| C16 | C15 | C19 | H6 | 119.7° | 119.9° |
| C16 | C15 | C14 | H6 | 121.4° | 120.0° |
| C16 | C15 | C14 | P11 | 135.0° | 74.0° |
| C16 | C15 | C14 | H4 | 15.3° | 45.9° |
| C16 | C15 | C14 | H5 | 105.2° | 165.9° |
| C16 | C15 | C19 | H7 | 54.1° | 175.0° |
| C16 | C15 | C19 | H8 | 173.7° | 55.0° |
| C15 | C16 | O18 | H17 | 179.2° | 180.0° |
| C19 | C15 | C14 | H6 | 119.4° | 120.0° |
| C19 | C15 | C14 | P11 | 105.8° | 166.0° |
| C19 | C15 | C14 | H4 | 134.5° | 74.1° |
| C19 | C15 | C14 | H5 | 14.0° | 45.9° |
| C15 | C19 | H7 | H8 | 119.4° | 120.0° |
| C15 | C19 | C20 | H9 | 55.0° | 60.0° |
| C15 | C19 | C20 | H10 | 65.8° | 60.0° |
| C15 | C14 | P11 | H4 | 119.8° | 120.0° |
| C15 | C14 | P11 | H5 | 119.8° | 120.0° |
| C15 | C14 | P11 | O12 | 52.7° | 174.4° |
| C15 | C14 | P11 | O13 | 64.4° | 54.4° |
| C15 | C14 | P11 | C10 | 175.6° | 65.6° |
| C15 | C14 | H4 | H5 | 120.6° | 120.0° |
| C14 | C15 | C19 | H7 | 66.8° | 55.0° |
| C14 | C15 | C19 | H8 | 52.8° | 65.0° |
| C14 | P11 | O12 | P24 | 59.8° | 54.6° |
| C14 | P11 | O12 | O13 | 118.4° | 120.0° |
| C14 | P11 | O12 | C10 | 122.7° | 120.0° |
| C14 | P11 | O13 | C10 | 121.2° | 120.0° |
| C14 | P11 | C10 | C9 | 174.1° | 175.0° |
| C14 | P11 | C10 | H2 | 54.3° | 55.0° |
| C14 | P11 | C10 | H3 | 66.0° | 65.0° |
| P11 | C14 | H4 | H5 | 120.6° | 120.0° |
| P11 | C14 | C15 | H6 | 13.6° | 46.0° |
| O25 | P24 | O26 | O12 | 120.1° | 120.0° |
| O25 | P24 | O26 | O27 | 121.3° | 120.1° |
| O25 | P24 | O12 | O27 | 121.5° | 120.0° |
| O25 | P24 | O12 | P11 | 42.8° | 41.4° |
| O25 | P24 | O26 | H19 | 0.0° | 60.0° |
| O25 | P24 | O27 | H20 | 0.0° | 175.1° |
| O26 | P24 | O12 | O27 | 119.8° | 120.0° |
| O26 | P24 | O12 | P11 | 161.5° | 161.4° |
| O26 | P24 | O27 | H20 | 120.3° | 64.9° |
| P24 | O12 | P11 | O13 | 178.2° | 174.6° |
| P24 | O12 | P11 | C10 | 62.8° | 65.4° |
| O12 | P24 | O26 | H19 | 120.1° | 180.0° |
| O12 | P24 | O27 | H20 | 121.9° | 55.1° |
| O27 | P24 | O12 | P11 | 78.8° | 78.7° |
| O27 | P24 | O26 | H19 | 121.3° | 60.1° |
| O12 | P11 | O13 | C10 | 120.4° | 120.0° |
| O12 | P11 | C10 | C9 | 52.4° | 65.0° |
| O12 | P11 | C10 | H2 | 67.5° | 175.0° |
| O12 | P11 | C10 | H3 | 172.2° | 55.0° |
| O12 | P11 | C14 | H4 | 67.1° | 54.5° |
| O12 | P11 | C14 | H5 | 172.5° | 65.5° |
| O13 | P11 | C10 | C9 | 65.6° | 55.0° |
| O13 | P11 | C10 | H2 | 174.5° | 65.0° |
| O13 | P11 | C10 | H3 | 54.2° | 175.0° |
| O13 | P11 | C14 | H4 | 175.8° | 65.5° |
| O13 | P11 | C14 | H5 | 55.4° | 174.5° |
| P11 | C10 | C9 | H2 | 119.8° | 120.1° |
| P11 | C10 | C9 | H3 | 119.9° | 120.0° |
| P11 | C10 | C9 | C1 | 173.6° | 180.0° |
| P11 | C10 | H2 | H3 | 120.4° | 120.0° |
| C10 | P11 | C14 | H4 | 55.8° | 174.4° |
| C10 | P11 | C14 | H5 | 64.7° | 54.4° |
| P11 | C10 | C9 | H14 | 53.0° | 60.0° |
| P11 | C10 | C9 | H15 | 65.8° | 60.0° |
| C10 | C9 | C1 | H14 | 120.6° | 120.0° |
| C10 | C9 | C1 | H15 | 120.6° | 119.9° |
| C10 | C9 | C1 | N2 | 65.4° | 65.0° |
| C10 | C9 | C1 | C6 | 172.4° | 175.0° |
| C10 | C9 | C1 | H1 | 54.2° | 55.0° |
| C9 | C10 | H2 | H3 | 120.4° | 120.0° |
| C10 | C9 | H14 | H15 | 118.1° | 120.0° |
| C9 | C1 | N2 | C3 | 116.2° | 155.0° |
| C9 | C1 | N2 | C6 | 121.1° | 120.0° |
| C9 | C1 | N2 | H1 | 118.9° | 120.0° |
| C9 | C1 | C6 | H1 | 118.0° | 120.0° |
| C9 | C1 | C6 | O7 | 74.5° | 120.0° |
| C9 | C1 | C6 | O8 | 105.1° | 60.0° |
| C1 | C9 | C10 | H2 | 66.5° | 59.9° |
| C1 | C9 | C10 | H3 | 53.8° | 60.0° |
| C1 | C9 | H14 | H15 | 118.1° | 120.0° |
| C9 | C1 | N2 | H16 | 63.8° | 24.9° |
| O4 | C3 | N2 | C5 | 179.8° | 180.0° |
| O4 | C3 | N2 | C1 | 3.9° | 0.0° |
| O4 | C3 | C5 | H11 | 0.0° | 90.0° |
| O4 | C3 | C5 | H12 | 120.0° | 30.0° |
| O4 | C3 | C5 | H13 | 120.0° | 150.0° |
| O4 | C3 | N2 | H16 | 176.1° | 179.9° |
| C3 | N2 | C1 | H16 | 180.0° | 179.9° |
| C3 | N2 | C1 | C6 | 122.7° | 85.0° |
| C3 | N2 | C1 | H1 | 2.8° | 35.0° |
| N2 | C3 | C5 | H11 | 179.8° | 89.9° |
| N2 | C3 | C5 | H12 | 59.8° | 150.0° |
| N2 | C3 | C5 | H13 | 60.2° | 30.1° |
| C5 | C3 | N2 | C1 | 176.3° | 180.0° |
| C3 | C5 | H11 | H12 | 120.0° | 120.1° |
| C3 | C5 | H11 | H13 | 120.0° | 119.9° |
| C3 | C5 | H12 | H13 | 120.0° | 119.9° |
| C5 | C3 | N2 | H16 | 3.7° | 0.1° |
| N2 | C1 | C6 | H1 | 120.4° | 120.0° |
| N2 | C1 | C6 | O7 | 47.0° | 0.0° |
| N2 | C1 | C6 | O8 | 133.3° | 180.0° |
| N2 | C1 | C9 | H14 | 55.2° | 175.0° |
| N2 | C1 | C9 | H15 | 174.0° | 55.0° |
| C1 | C6 | O7 | O8 | 179.6° | 180.0° |
| C6 | C1 | C9 | H14 | 67.0° | 55.0° |
| C6 | C1 | C9 | H15 | 51.8° | 65.0° |
| C6 | C1 | N2 | H16 | 57.3° | 95.1° |
| C1 | C6 | O8 | H21 | 179.6° | 180.0° |
| O7 | C6 | C1 | H1 | 167.5° | 120.0° |
| O7 | C6 | O8 | H21 | 0.0° | 0.0° |
| O8 | C6 | C1 | H1 | 12.9° | 60.0° |
| H1 | C1 | C9 | H14 | 174.8° | 65.0° |
| H1 | C1 | C9 | H15 | 66.4° | 175.0° |
| H1 | C1 | N2 | H16 | 177.2° | 144.9° |
| H2 | C10 | C9 | H14 | 172.8° | 179.9° |
| H2 | C10 | C9 | H15 | 54.1° | 60.0° |
| H3 | C10 | C9 | H14 | 66.9° | 60.0° |
| H3 | C10 | C9 | H15 | 174.4° | 180.0° |
| H4 | C14 | C15 | H6 | 106.2° | 165.9° |
| H5 | C14 | C15 | H6 | 133.4° | 74.1° |
| H6 | C15 | C19 | H7 | 173.8° | 65.0° |
| H6 | C15 | C19 | H8 | 66.6° | 174.9° |
| H7 | C19 | C20 | H9 | 175.2° | 180.0° |
| H7 | C19 | C20 | H10 | 54.4° | 60.0° |
| H8 | C19 | C20 | H9 | 65.2° | 60.0° |
| H8 | C19 | C20 | H10 | 174.0° | 180.0° |
| H11 | C5 | H12 | H13 | 120.0° | 120.0° |
