S37
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O8 | C6 | doub | 1.21Å | 1.25Å | |
| C5 | C3 | sing | 1.51Å | 1.50Å | |
| C6 | O7 | sing | 1.34Å | 1.25Å | |
| C6 | C1 | sing | 1.51Å | 1.50Å | |
| C3 | N2 | sing | 1.35Å | 1.33Å | |
| C3 | O4 | doub | 1.21Å | 1.22Å | |
| N2 | C1 | sing | 1.46Å | 1.45Å | |
| C1 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | P11 | sing | 1.82Å | 1.81Å | |
| O12 | P11 | doub | 1.48Å | 1.51Å | |
| P11 | O13 | sing | 1.61Å | 1.51Å | |
| P11 | C14 | sing | 1.82Å | 1.81Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C15 | C16 | sing | 1.51Å | 1.50Å | |
| C15 | C19 | sing | 1.53Å | 1.53Å | |
| O17 | C16 | doub | 1.21Å | 1.25Å | |
| C16 | O18 | sing | 1.34Å | 1.25Å | |
| C20 | C19 | sing | 1.53Å | 1.53Å | |
| C20 | C21 | sing | 1.51Å | 1.51Å | |
| C21 | O22 | doub | 1.21Å | 1.25Å | |
| C21 | O23 | 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 | |
| O13 | H17 | sing | 0.97Å | 0.95Å | |
| O18 | H18 | sing | 0.97Å | 0.95Å | |
| O23 | H19 | sing | 0.97Å | 0.95Å | |
| O7 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O8 | C6 | O7 | 123.2° | 120.1° |
| O8 | C6 | C1 | 118.3° | 120.0° |
| C5 | C3 | N2 | 115.5° | 120.0° |
| C5 | C3 | O4 | 122.3° | 120.1° |
| C3 | C5 | H11 | 109.5° | 109.5° |
| C3 | C5 | H12 | 109.5° | 109.4° |
| C3 | C5 | H13 | 109.5° | 109.4° |
| O7 | C6 | C1 | 118.4° | 120.0° |
| C6 | O7 | H20 | 109.5° | 117.0° |
| C6 | C1 | N2 | 111.4° | 109.5° |
| C6 | C1 | C9 | 109.5° | 109.5° |
| C6 | C1 | H1 | 108.6° | 109.5° |
| N2 | C3 | O4 | 122.2° | 120.0° |
| C3 | N2 | C1 | 121.8° | 120.0° |
| C3 | N2 | H16 | 119.1° | 120.0° |
| N2 | C1 | C9 | 109.5° | 109.5° |
| N2 | C1 | H1 | 109.3° | 109.5° |
| C1 | N2 | H16 | 119.1° | 120.0° |
| C1 | C9 | C10 | 111.7° | 109.5° |
| C9 | C1 | H1 | 108.4° | 109.5° |
| C1 | C9 | H14 | 108.9° | 109.5° |
| C1 | C9 | H15 | 108.9° | 109.4° |
| C9 | C10 | P11 | 109.1° | 109.5° |
| C9 | C10 | H2 | 109.6° | 109.4° |
| C9 | C10 | H3 | 109.6° | 109.5° |
| C10 | C9 | H14 | 108.9° | 109.5° |
| C10 | C9 | H15 | 108.9° | 109.5° |
| C10 | P11 | O12 | 109.5° | 109.4° |
| C10 | P11 | O13 | 109.2° | 109.5° |
| C10 | P11 | C14 | 109.3° | 109.5° |
| P11 | C10 | H2 | 109.6° | 109.5° |
| P11 | C10 | H3 | 109.6° | 109.5° |
| O12 | P11 | O13 | 109.4° | 109.5° |
| O12 | P11 | C14 | 109.2° | 109.4° |
| O13 | P11 | C14 | 110.3° | 109.5° |
| P11 | O13 | H17 | 109.5° | 114.0° |
| P11 | C14 | C15 | 113.1° | 109.5° |
| P11 | C14 | H4 | 108.5° | 109.5° |
| P11 | C14 | H5 | 108.5° | 109.4° |
| C14 | C15 | C16 | 110.5° | 109.5° |
| C14 | C15 | C19 | 110.4° | 109.5° |
| C15 | C14 | H4 | 108.5° | 109.5° |
| C15 | C14 | H5 | 108.5° | 109.5° |
| C14 | C15 | H6 | 109.0° | 109.4° |
| C16 | C15 | C19 | 108.5° | 109.5° |
| C15 | C16 | O17 | 119.0° | 120.0° |
| C15 | C16 | O18 | 118.5° | 120.0° |
| C16 | C15 | H6 | 109.4° | 109.4° |
| C15 | C19 | C20 | 113.1° | 109.4° |
| C19 | C15 | H6 | 109.0° | 109.5° |
| C15 | C19 | H7 | 108.5° | 109.4° |
| C15 | C19 | H8 | 108.6° | 109.4° |
| O17 | C16 | O18 | 122.5° | 120.0° |
| C16 | O18 | H18 | 109.5° | 117.0° |
| C19 | C20 | C21 | 110.4° | 109.4° |
| C20 | C19 | H7 | 108.6° | 109.5° |
| C20 | C19 | H8 | 108.5° | 109.5° |
| C19 | C20 | H9 | 109.2° | 109.4° |
| C19 | C20 | H10 | 109.2° | 109.5° |
| C20 | C21 | O22 | 118.3° | 120.0° |
| C20 | C21 | O23 | 118.7° | 120.0° |
| C21 | C20 | H9 | 109.2° | 109.5° |
| C21 | C20 | H10 | 109.2° | 109.5° |
| O22 | C21 | O23 | 122.9° | 120.0° |
| C21 | O23 | H19 | 109.5° | 117.0° |
| H2 | C10 | H3 | 109.5° | 109.5° |
| H4 | C14 | H5 | 109.5° | 109.4° |
| H7 | C19 | H8 | 109.5° | 109.5° |
| H9 | C20 | H10 | 109.5° | 109.5° |
| H11 | C5 | H12 | 109.4° | 109.5° |
| H11 | C5 | H13 | 109.4° | 109.5° |
| H12 | C5 | H13 | 109.5° | 109.5° |
| H14 | C9 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O8 | C6 | O7 | C1 | 179.7° | 179.9° |
| O8 | C6 | C1 | N2 | 40.9° | 0.1° |
| O8 | C6 | C1 | C9 | 162.2° | 120.0° |
| O8 | C6 | C1 | H1 | 79.6° | 120.0° |
| O8 | C6 | O7 | H20 | 0.0° | 0.0° |
| C5 | C3 | N2 | O4 | 179.9° | 180.0° |
| C5 | C3 | N2 | C1 | 178.2° | 180.0° |
| C3 | C5 | H11 | H12 | 120.0° | 120.0° |
| C3 | C5 | H11 | H13 | 120.0° | 120.0° |
| C3 | C5 | H12 | H13 | 120.0° | 119.9° |
| C5 | C3 | N2 | H16 | 1.8° | 0.0° |
| O7 | C6 | C1 | N2 | 139.5° | 179.9° |
| O7 | C6 | C1 | C9 | 18.1° | 60.1° |
| O7 | C6 | C1 | H1 | 100.0° | 59.9° |
| C6 | C1 | N2 | C3 | 101.8° | 85.0° |
| C6 | C1 | N2 | C9 | 121.3° | 120.0° |
| C6 | C1 | N2 | H1 | 120.1° | 120.0° |
| C6 | C1 | C9 | H1 | 118.3° | 120.0° |
| C6 | C1 | C9 | C10 | 139.4° | 175.0° |
| C6 | C1 | C9 | H14 | 100.2° | 64.9° |
| C6 | C1 | C9 | H15 | 19.1° | 55.0° |
| C6 | C1 | N2 | H16 | 78.2° | 95.0° |
| C1 | C6 | O7 | H20 | 179.7° | 179.9° |
| C3 | N2 | C1 | H16 | 180.0° | 180.0° |
| C3 | N2 | C1 | C9 | 136.9° | 155.0° |
| C3 | N2 | C1 | H1 | 18.3° | 35.0° |
| N2 | C3 | C5 | H11 | 179.9° | 0.0° |
| N2 | C3 | C5 | H12 | 59.9° | 120.1° |
| N2 | C3 | C5 | H13 | 60.1° | 120.0° |
| O4 | C3 | N2 | C1 | 1.9° | 0.0° |
| O4 | C3 | C5 | H11 | 0.0° | 180.0° |
| O4 | C3 | C5 | H12 | 120.0° | 60.0° |
| O4 | C3 | C5 | H13 | 120.0° | 60.0° |
| O4 | C3 | N2 | H16 | 178.1° | 180.0° |
| N2 | C1 | C9 | H1 | 119.2° | 120.0° |
| N2 | C1 | C9 | C10 | 98.1° | 65.0° |
| N2 | C1 | C9 | H14 | 22.2° | 55.1° |
| N2 | C1 | C9 | H15 | 141.6° | 175.0° |
| C1 | C9 | C10 | H14 | 120.3° | 120.0° |
| C1 | C9 | C10 | H15 | 120.3° | 120.0° |
| C1 | C9 | C10 | P11 | 85.6° | 180.0° |
| C1 | C9 | C10 | H2 | 34.4° | 60.0° |
| C1 | C9 | C10 | H3 | 154.5° | 60.0° |
| C1 | C9 | H14 | H15 | 119.0° | 119.9° |
| C9 | C1 | N2 | H16 | 43.1° | 25.0° |
| C9 | C10 | P11 | H2 | 119.9° | 120.0° |
| C9 | C10 | P11 | H3 | 119.9° | 120.0° |
| C9 | C10 | P11 | O12 | 18.4° | 55.0° |
| C9 | C10 | P11 | O13 | 101.4° | 65.0° |
| C9 | C10 | P11 | C14 | 137.9° | 175.0° |
| C10 | C9 | C1 | H1 | 21.1° | 55.0° |
| C9 | C10 | H2 | H3 | 120.2° | 120.0° |
| C10 | C9 | H14 | H15 | 119.0° | 120.0° |
| C10 | P11 | O12 | O13 | 119.7° | 120.0° |
| C10 | P11 | O12 | C14 | 119.6° | 120.0° |
| C10 | P11 | O13 | C14 | 120.1° | 120.0° |
| C10 | P11 | C14 | C15 | 87.1° | 175.0° |
| P11 | C10 | H2 | H3 | 120.2° | 120.0° |
| C10 | P11 | C14 | H4 | 33.5° | 54.9° |
| C10 | P11 | C14 | H5 | 152.4° | 65.0° |
| P11 | C10 | C9 | H14 | 154.1° | 60.0° |
| P11 | C10 | C9 | H15 | 34.8° | 60.0° |
| C10 | P11 | O13 | H17 | 119.9° | 60.0° |
| O12 | P11 | O13 | C14 | 120.1° | 120.0° |
| O12 | P11 | C14 | C15 | 153.2° | 55.0° |
| O12 | P11 | C10 | H2 | 138.3° | 175.0° |
| O12 | P11 | C10 | H3 | 101.5° | 65.0° |
| O12 | P11 | C14 | H4 | 86.2° | 65.0° |
| O12 | P11 | C14 | H5 | 32.7° | 175.1° |
| O12 | P11 | O13 | H17 | 0.0° | 180.0° |
| O13 | P11 | C14 | C15 | 33.0° | 65.0° |
| O13 | P11 | C10 | H2 | 18.5° | 55.0° |
| O13 | P11 | C10 | H3 | 138.7° | 175.0° |
| O13 | P11 | C14 | H4 | 153.5° | 175.0° |
| O13 | P11 | C14 | H5 | 87.6° | 55.0° |
| P11 | C14 | C15 | H4 | 120.5° | 120.0° |
| P11 | C14 | C15 | H5 | 120.5° | 120.0° |
| P11 | C14 | C15 | C16 | 83.5° | 75.0° |
| P11 | C14 | C15 | C19 | 156.4° | 165.0° |
| C14 | P11 | C10 | H2 | 102.2° | 65.1° |
| C14 | P11 | C10 | H3 | 18.0° | 55.0° |
| P11 | C14 | H4 | H5 | 118.3° | 119.9° |
| P11 | C14 | C15 | H6 | 36.7° | 45.0° |
| C14 | P11 | O13 | H17 | 120.1° | 60.1° |
| C14 | C15 | C16 | C19 | 121.2° | 120.1° |
| C14 | C15 | C16 | H6 | 120.0° | 119.9° |
| C14 | C15 | C19 | H6 | 119.7° | 119.9° |
| C14 | C15 | C16 | O17 | 16.5° | 0.1° |
| C14 | C15 | C16 | O18 | 163.5° | 180.0° |
| C14 | C15 | C19 | C20 | 15.8° | 174.9° |
| C15 | C14 | H4 | H5 | 118.3° | 120.0° |
| C14 | C15 | C19 | H7 | 136.3° | 55.0° |
| C14 | C15 | C19 | H8 | 104.8° | 65.0° |
| C16 | C15 | C19 | H6 | 119.0° | 120.0° |
| C15 | C16 | O17 | O18 | 179.9° | 180.0° |
| C16 | C15 | C19 | C20 | 105.5° | 65.0° |
| C16 | C15 | C14 | H4 | 155.9° | 45.1° |
| C16 | C15 | C14 | H5 | 37.0° | 165.0° |
| C16 | C15 | C19 | H7 | 15.0° | 175.0° |
| C16 | C15 | C19 | H8 | 134.0° | 55.0° |
| C15 | C16 | O18 | H18 | 180.0° | 180.0° |
| C19 | C15 | C16 | O17 | 137.8° | 120.0° |
| C19 | C15 | C16 | O18 | 42.3° | 60.0° |
| C15 | C19 | C20 | H7 | 120.5° | 119.9° |
| C15 | C19 | C20 | H8 | 120.6° | 120.0° |
| C15 | C19 | C20 | C21 | 140.4° | 180.0° |
| C19 | C15 | C14 | H4 | 35.9° | 75.0° |
| C19 | C15 | C14 | H5 | 83.0° | 45.0° |
| C15 | C19 | H7 | H8 | 118.4° | 119.9° |
| C15 | C19 | C20 | H9 | 99.5° | 60.0° |
| C15 | C19 | C20 | H10 | 20.3° | 60.0° |
| O17 | C16 | C15 | H6 | 103.5° | 120.0° |
| O17 | C16 | O18 | H18 | 0.0° | 0.0° |
| O18 | C16 | C15 | H6 | 76.5° | 60.1° |
| C19 | C20 | C21 | H9 | 120.2° | 119.9° |
| C19 | C20 | C21 | H10 | 120.1° | 120.0° |
| C19 | C20 | C21 | O22 | 177.5° | 0.0° |
| C19 | C20 | C21 | O23 | 2.7° | 180.0° |
| C20 | C19 | C15 | H6 | 135.5° | 55.0° |
| C20 | C19 | H7 | H8 | 118.3° | 120.1° |
| C19 | C20 | H9 | H10 | 119.6° | 120.0° |
| C20 | C21 | O22 | O23 | 179.8° | 180.0° |
| C21 | C20 | C19 | H7 | 19.9° | 60.1° |
| C21 | C20 | C19 | H8 | 99.0° | 60.0° |
| C21 | C20 | H9 | H10 | 119.5° | 120.1° |
| C20 | C21 | O23 | H19 | 179.8° | 180.0° |
| O22 | C21 | C20 | H9 | 57.4° | 120.0° |
| O22 | C21 | C20 | H10 | 62.3° | 120.0° |
| O22 | C21 | O23 | H19 | 0.0° | 0.0° |
| O23 | C21 | C20 | H9 | 122.8° | 60.1° |
| O23 | C21 | C20 | H10 | 117.5° | 60.0° |
| H1 | C1 | C9 | H14 | 141.4° | 175.1° |
| H1 | C1 | C9 | H15 | 99.2° | 65.0° |
| H1 | C1 | N2 | H16 | 161.7° | 145.0° |
| H2 | C10 | C9 | H14 | 85.9° | 180.0° |
| H2 | C10 | C9 | H15 | 154.7° | 60.0° |
| H3 | C10 | C9 | H14 | 34.2° | 60.0° |
| H3 | C10 | C9 | H15 | 85.2° | 180.0° |
| H4 | C14 | C15 | H6 | 83.8° | 165.0° |
| H5 | C14 | C15 | H6 | 157.2° | 75.0° |
| H6 | C15 | C19 | H7 | 104.0° | 64.9° |
| H6 | C15 | C19 | H8 | 15.0° | 175.0° |
| H7 | C19 | C20 | H9 | 140.0° | 180.0° |
| H7 | C19 | C20 | H10 | 100.3° | 59.9° |
| H8 | C19 | C20 | H9 | 21.1° | 59.9° |
| H8 | C19 | C20 | H10 | 140.8° | 180.0° |
| H11 | C5 | H12 | H13 | 120.0° | 120.1° |
