57S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O31 | C27 | sing | 1.43Å | 1.44Å | |
| O30 | C29 | sing | 1.43Å | 1.43Å | |
| C27 | C29 | sing | 1.53Å | 1.54Å | |
| C27 | C25 | sing | 1.53Å | 1.56Å | |
| C25 | O32 | sing | 1.43Å | 1.43Å | |
| C25 | C17 | sing | 1.53Å | 1.55Å | |
| O7 | C7 | doub | 1.21Å | 1.21Å | |
| O24 | P21 | doub | 1.48Å | 1.61Å | |
| O1 | C17 | sing | 1.43Å | 1.43Å | |
| O1 | C1 | sing | 1.43Å | 1.43Å | |
| C17 | C19 | sing | 1.53Å | 1.54Å | |
| O20 | P21 | sing | 1.61Å | 1.61Å | |
| O20 | C19 | sing | 1.43Å | 1.42Å | |
| O23 | P21 | sing | 1.61Å | 1.61Å | |
| C7 | C8 | sing | 1.51Å | 1.50Å | |
| C7 | N2 | sing | 1.35Å | 1.36Å | |
| P21 | O22 | sing | 1.61Å | 1.48Å | |
| O5 | C1 | sing | 1.43Å | 1.43Å | |
| O5 | C5 | sing | 1.43Å | 1.44Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | N2 | sing | 1.47Å | 1.48Å | |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| O6 | C6 | sing | 1.43Å | 1.43Å | |
| C6 | C5 | sing | 1.53Å | 1.54Å | |
| O3 | C3 | sing | 1.43Å | 1.43Å | |
| C5 | C4 | sing | 1.53Å | 1.54Å | |
| C4 | C3 | sing | 1.53Å | 1.55Å | |
| C4 | O4 | sing | 1.43Å | 1.43Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C8 | H83 | sing | 1.09Å | 1.10Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| O22 | H13 | sing | 0.97Å | 0.95Å | |
| O23 | H14 | sing | 0.97Å | 0.95Å | |
| C25 | H15 | sing | 1.09Å | 1.10Å | |
| C27 | H16 | sing | 1.09Å | 1.10Å | |
| C29 | H17 | sing | 1.09Å | 1.10Å | |
| C29 | H18 | sing | 1.09Å | 1.10Å | |
| O30 | H19 | sing | 0.97Å | 0.95Å | |
| O31 | H20 | sing | 0.97Å | 0.95Å | |
| O32 | H21 | sing | 0.97Å | 0.95Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O31 | C27 | C29 | 107.8° | 109.5° |
| O31 | C27 | C25 | 109.4° | 109.5° |
| O31 | C27 | H16 | 108.2° | 109.5° |
| C27 | O31 | H20 | 109.5° | 114.0° |
| O30 | C29 | C27 | 110.0° | 109.5° |
| O30 | C29 | H17 | 109.3° | 109.4° |
| O30 | C29 | H18 | 109.3° | 109.5° |
| C29 | O30 | H19 | 109.5° | 114.0° |
| C29 | C27 | C25 | 117.5° | 109.5° |
| C29 | C27 | H16 | 106.9° | 109.5° |
| C27 | C29 | H17 | 109.3° | 109.5° |
| C27 | C29 | H18 | 109.3° | 109.5° |
| C27 | C25 | O32 | 110.0° | 109.5° |
| C27 | C25 | C17 | 118.8° | 109.5° |
| C27 | C25 | H15 | 106.3° | 109.5° |
| C25 | C27 | H16 | 106.8° | 109.5° |
| O32 | C25 | C17 | 107.1° | 109.5° |
| O32 | C25 | H15 | 107.7° | 109.5° |
| C25 | O32 | H21 | 109.5° | 114.0° |
| C25 | C17 | O1 | 114.1° | 109.5° |
| C25 | C17 | C19 | 113.4° | 109.5° |
| C25 | C17 | H10 | 106.1° | 109.5° |
| C17 | C25 | H15 | 106.4° | 109.5° |
| O7 | C7 | C8 | 118.0° | 120.0° |
| O7 | C7 | N2 | 123.0° | 119.9° |
| O24 | P21 | O20 | 108.9° | 109.5° |
| O24 | P21 | O23 | 109.8° | 109.5° |
| O24 | P21 | O22 | 110.2° | 109.5° |
| C17 | O1 | C1 | 112.8° | 114.1° |
| O1 | C17 | C19 | 109.2° | 109.5° |
| O1 | C17 | H10 | 107.4° | 109.4° |
| O1 | C1 | O5 | 109.9° | 109.4° |
| O1 | C1 | C2 | 108.9° | 109.5° |
| O1 | C1 | H1 | 108.7° | 109.5° |
| C17 | C19 | O20 | 113.2° | 109.5° |
| C19 | C17 | H10 | 106.2° | 109.5° |
| C17 | C19 | H11 | 108.5° | 109.5° |
| C17 | C19 | H12 | 108.5° | 109.4° |
| P21 | O20 | C19 | 119.7° | 123.0° |
| O20 | P21 | O23 | 108.9° | 109.5° |
| O20 | P21 | O22 | 109.8° | 109.5° |
| O20 | C19 | H11 | 108.5° | 109.5° |
| O20 | C19 | H12 | 108.5° | 109.5° |
| O23 | P21 | O22 | 109.2° | 109.5° |
| P21 | O23 | H14 | 109.5° | 114.0° |
| C8 | C7 | N2 | 119.0° | 120.0° |
| C7 | C8 | H81 | 109.5° | 109.5° |
| C7 | C8 | H82 | 109.5° | 109.5° |
| C7 | C8 | H83 | 109.5° | 109.4° |
| C7 | N2 | C2 | 124.8° | 120.1° |
| C7 | N2 | HN2 | 117.6° | 120.0° |
| P21 | O22 | H13 | 109.5° | 113.9° |
| C1 | O5 | C5 | 117.7° | 114.1° |
| O5 | C1 | C2 | 113.2° | 109.4° |
| O5 | C1 | H1 | 108.7° | 109.5° |
| O5 | C5 | C6 | 107.7° | 109.5° |
| O5 | C5 | C4 | 108.3° | 109.5° |
| O5 | C5 | H5 | 111.0° | 109.5° |
| C1 | C2 | N2 | 106.2° | 109.5° |
| C1 | C2 | C3 | 110.4° | 109.2° |
| C2 | C1 | H1 | 107.4° | 109.5° |
| C1 | C2 | H2 | 108.8° | 109.5° |
| N2 | C2 | C3 | 113.2° | 109.6° |
| N2 | C2 | H2 | 109.5° | 109.5° |
| C2 | N2 | HN2 | 117.6° | 120.0° |
| C2 | C3 | O3 | 106.2° | 109.6° |
| C2 | C3 | C4 | 112.4° | 109.1° |
| C3 | C2 | H2 | 108.7° | 109.6° |
| C2 | C3 | H3 | 109.5° | 109.5° |
| O6 | C6 | C5 | 109.5° | 109.5° |
| O6 | C6 | H61 | 109.5° | 109.5° |
| O6 | C6 | H62 | 109.5° | 109.5° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| C6 | C5 | C4 | 110.7° | 109.5° |
| C6 | C5 | H5 | 109.6° | 109.4° |
| C5 | C6 | H61 | 109.5° | 109.5° |
| C5 | C6 | H62 | 109.5° | 109.5° |
| O3 | C3 | C4 | 108.1° | 109.6° |
| O3 | C3 | H3 | 111.2° | 109.5° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C5 | C4 | C3 | 110.9° | 109.2° |
| C5 | C4 | O4 | 110.0° | 109.5° |
| C4 | C5 | H5 | 109.5° | 109.5° |
| C5 | C4 | H4 | 107.6° | 109.5° |
| C3 | C4 | O4 | 111.7° | 109.5° |
| C4 | C3 | H3 | 109.5° | 109.5° |
| C3 | C4 | H4 | 107.5° | 109.5° |
| O4 | C4 | H4 | 109.0° | 109.6° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| H81 | C8 | H82 | 109.5° | 109.5° |
| H81 | C8 | H83 | 109.4° | 109.5° |
| H82 | C8 | H83 | 109.5° | 109.5° |
| H11 | C19 | H12 | 109.5° | 109.5° |
| H17 | C29 | H18 | 109.5° | 109.4° |
| H61 | C6 | H62 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O31 | C27 | C29 | O30 | 47.0° | 65.0° |
| O31 | C27 | C29 | C25 | 124.0° | 120.0° |
| O31 | C27 | C29 | H16 | 116.1° | 120.0° |
| O31 | C27 | C25 | H16 | 116.9° | 120.0° |
| O31 | C27 | C25 | O32 | 28.9° | 180.0° |
| O31 | C27 | C25 | C17 | 152.8° | 60.0° |
| O31 | C27 | C25 | H15 | 87.4° | 60.0° |
| O31 | C27 | C29 | H17 | 167.1° | 55.0° |
| O31 | C27 | C29 | H18 | 73.0° | 175.0° |
| O30 | C29 | C27 | H17 | 120.1° | 120.0° |
| O30 | C29 | C27 | H18 | 120.1° | 120.1° |
| O30 | C29 | C27 | C25 | 171.1° | 175.0° |
| O30 | C29 | C27 | H16 | 69.1° | 55.0° |
| O30 | C29 | H17 | H18 | 119.8° | 120.0° |
| C29 | C27 | C25 | H16 | 120.0° | 120.0° |
| C29 | C27 | C25 | O32 | 94.2° | 60.0° |
| C29 | C27 | C25 | C17 | 29.6° | 180.0° |
| C29 | C27 | C25 | H15 | 149.4° | 60.0° |
| C27 | C29 | H17 | H18 | 119.7° | 120.0° |
| C27 | C29 | O30 | H19 | 180.0° | 180.0° |
| C29 | C27 | O31 | H20 | 180.0° | 60.0° |
| C27 | C25 | O32 | C17 | 130.4° | 120.0° |
| C27 | C25 | O32 | H15 | 115.5° | 120.0° |
| C27 | C25 | C17 | H15 | 119.7° | 120.0° |
| C27 | C25 | C17 | O1 | 46.9° | 60.0° |
| C27 | C25 | C17 | C19 | 172.8° | 180.0° |
| C27 | C25 | C17 | H10 | 71.0° | 60.0° |
| C25 | C27 | C29 | H17 | 68.9° | 65.0° |
| C25 | C27 | C29 | H18 | 51.0° | 55.0° |
| C25 | C27 | O31 | H20 | 51.2° | 60.0° |
| C27 | C25 | O32 | H21 | 180.0° | 60.0° |
| O32 | C25 | C17 | H15 | 115.0° | 120.0° |
| O32 | C25 | C17 | O1 | 172.2° | 180.0° |
| O32 | C25 | C17 | C19 | 61.9° | 60.0° |
| O32 | C25 | C17 | H10 | 54.2° | 60.0° |
| O32 | C25 | C27 | H16 | 145.8° | 60.0° |
| C25 | C17 | O1 | C19 | 128.1° | 120.0° |
| C25 | C17 | O1 | H10 | 117.2° | 120.0° |
| C25 | C17 | O1 | C1 | 152.8° | 150.0° |
| C25 | C17 | C19 | H10 | 116.1° | 120.0° |
| C25 | C17 | C19 | O20 | 63.2° | 55.0° |
| C25 | C17 | C19 | H11 | 176.2° | 175.0° |
| C25 | C17 | C19 | H12 | 57.3° | 65.0° |
| C17 | C25 | C27 | H16 | 90.3° | 60.0° |
| C17 | C25 | O32 | H21 | 49.6° | 60.0° |
| O7 | C7 | C8 | N2 | 178.3° | 179.9° |
| O7 | C7 | N2 | C2 | 4.8° | 0.1° |
| O7 | C7 | C8 | H81 | 0.0° | 180.0° |
| O7 | C7 | C8 | H82 | 120.0° | 60.0° |
| O7 | C7 | C8 | H83 | 120.0° | 60.0° |
| O7 | C7 | N2 | HN2 | 175.2° | 180.0° |
| O24 | P21 | O20 | O23 | 119.7° | 120.0° |
| O24 | P21 | O20 | O22 | 120.8° | 120.0° |
| O24 | P21 | O20 | C19 | 173.4° | 55.0° |
| O24 | P21 | O23 | O22 | 121.0° | 120.0° |
| O24 | P21 | O22 | H13 | 0.0° | 180.0° |
| O24 | P21 | O23 | H14 | 0.0° | 60.0° |
| O1 | C17 | C19 | H10 | 115.4° | 119.9° |
| O1 | C17 | C19 | O20 | 65.2° | 65.0° |
| C17 | O1 | C1 | O5 | 85.9° | 65.0° |
| C17 | O1 | C1 | C2 | 149.6° | 175.0° |
| C17 | O1 | C1 | H1 | 32.9° | 54.9° |
| O1 | C17 | C19 | H11 | 55.3° | 55.0° |
| O1 | C17 | C19 | H12 | 174.2° | 175.0° |
| O1 | C17 | C25 | H15 | 72.8° | 60.0° |
| C1 | O1 | C17 | C19 | 79.1° | 90.0° |
| O1 | C1 | O5 | C2 | 122.0° | 120.0° |
| O1 | C1 | O5 | H1 | 118.8° | 120.0° |
| O1 | C1 | O5 | C5 | 177.1° | 178.9° |
| O1 | C1 | C2 | H1 | 117.5° | 120.1° |
| O1 | C1 | C2 | N2 | 67.6° | 62.5° |
| O1 | C1 | C2 | C3 | 169.3° | 177.6° |
| O1 | C1 | C2 | H2 | 50.2° | 57.6° |
| C1 | O1 | C17 | H10 | 35.6° | 30.0° |
| C17 | C19 | O20 | P21 | 149.9° | 180.0° |
| C17 | C19 | O20 | H11 | 120.6° | 120.0° |
| C17 | C19 | O20 | H12 | 120.5° | 120.0° |
| C17 | C19 | H11 | H12 | 118.3° | 119.9° |
| C19 | C17 | C25 | H15 | 53.1° | 60.0° |
| O20 | P21 | O23 | O22 | 119.8° | 120.0° |
| P21 | O20 | C19 | H11 | 89.6° | 60.0° |
| P21 | O20 | C19 | H12 | 29.3° | 60.0° |
| O20 | P21 | O22 | H13 | 120.0° | 60.0° |
| O20 | P21 | O23 | H14 | 119.2° | 180.0° |
| C19 | O20 | P21 | O23 | 53.7° | 175.0° |
| C19 | O20 | P21 | O22 | 65.8° | 65.0° |
| O20 | C19 | C17 | H10 | 179.3° | 175.0° |
| O20 | C19 | H11 | H12 | 118.3° | 120.1° |
| O23 | P21 | O22 | H13 | 120.7° | 59.9° |
| C8 | C7 | N2 | C2 | 177.0° | 180.0° |
| C7 | C8 | H81 | H82 | 120.0° | 120.0° |
| C7 | C8 | H81 | H83 | 120.0° | 120.0° |
| C7 | C8 | H82 | H83 | 120.0° | 120.0° |
| C8 | C7 | N2 | HN2 | 3.1° | 0.1° |
| C7 | N2 | C2 | C1 | 99.1° | 85.0° |
| C7 | N2 | C2 | HN2 | 180.0° | 179.9° |
| C7 | N2 | C2 | C3 | 139.7° | 155.3° |
| C7 | N2 | C2 | H2 | 18.2° | 35.1° |
| N2 | C7 | C8 | H81 | 178.4° | 0.0° |
| N2 | C7 | C8 | H82 | 58.3° | 120.0° |
| N2 | C7 | C8 | H83 | 61.7° | 120.0° |
| O22 | P21 | O23 | H14 | 121.0° | 60.0° |
| O5 | C1 | C2 | H1 | 119.9° | 119.9° |
| O5 | C1 | C2 | N2 | 169.8° | 177.5° |
| O5 | C1 | C2 | C3 | 46.8° | 57.6° |
| C1 | O5 | C5 | C6 | 177.9° | 178.9° |
| C1 | O5 | C5 | C4 | 58.1° | 61.1° |
| O5 | C1 | C2 | H2 | 72.4° | 62.4° |
| C1 | O5 | C5 | H5 | 62.1° | 58.9° |
| C5 | O5 | C1 | C2 | 55.1° | 61.1° |
| O5 | C5 | C6 | O6 | 47.5° | 65.0° |
| O5 | C5 | C6 | C4 | 118.2° | 120.0° |
| O5 | C5 | C6 | H5 | 120.9° | 120.0° |
| O5 | C5 | C4 | H5 | 121.2° | 120.0° |
| O5 | C5 | C4 | C3 | 55.3° | 57.6° |
| O5 | C5 | C4 | O4 | 179.4° | 177.5° |
| C5 | O5 | C1 | H1 | 64.1° | 58.9° |
| O5 | C5 | C4 | H4 | 62.0° | 62.2° |
| O5 | C5 | C6 | H61 | 72.5° | 174.9° |
| O5 | C5 | C6 | H62 | 167.5° | 55.0° |
| C1 | C2 | N2 | C3 | 121.2° | 119.7° |
| C1 | C2 | N2 | H2 | 117.3° | 120.1° |
| C1 | C2 | C3 | H2 | 119.2° | 120.0° |
| C1 | C2 | C3 | O3 | 165.6° | 177.0° |
| C1 | C2 | C3 | C4 | 47.7° | 57.0° |
| C1 | C2 | C3 | H3 | 74.2° | 62.9° |
| C1 | C2 | N2 | HN2 | 81.0° | 95.1° |
| N2 | C2 | C3 | H2 | 121.9° | 120.2° |
| N2 | C2 | C3 | O3 | 75.5° | 63.1° |
| N2 | C2 | C3 | C4 | 166.5° | 176.9° |
| N2 | C2 | C1 | H1 | 49.9° | 57.6° |
| N2 | C2 | C3 | H3 | 44.7° | 57.0° |
| C2 | C3 | O3 | C4 | 120.8° | 119.7° |
| C2 | C3 | O3 | H3 | 119.0° | 120.2° |
| C2 | C3 | C4 | C5 | 53.2° | 57.0° |
| C2 | C3 | C4 | H3 | 121.9° | 119.9° |
| C2 | C3 | C4 | O4 | 176.4° | 176.9° |
| C3 | C2 | C1 | H1 | 73.2° | 62.4° |
| C2 | C3 | C4 | H4 | 64.1° | 62.9° |
| C3 | C2 | N2 | HN2 | 40.3° | 24.6° |
| C2 | C3 | O3 | HO3 | 180.0° | 180.0° |
| O6 | C6 | C5 | H61 | 120.0° | 120.1° |
| O6 | C6 | C5 | H62 | 120.0° | 120.0° |
| O6 | C6 | C5 | C4 | 165.8° | 175.0° |
| O6 | C6 | C5 | H5 | 73.3° | 55.0° |
| O6 | C6 | H61 | H62 | 120.0° | 120.0° |
| C6 | C5 | C4 | H5 | 121.0° | 120.0° |
| C6 | C5 | C4 | C3 | 173.2° | 177.6° |
| C6 | C5 | C4 | O4 | 62.8° | 62.5° |
| C6 | C5 | C4 | H4 | 55.8° | 57.8° |
| C5 | C6 | H61 | H62 | 120.0° | 120.0° |
| C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
| O3 | C3 | C4 | C5 | 170.0° | 176.9° |
| O3 | C3 | C4 | H3 | 121.3° | 120.2° |
| O3 | C3 | C4 | O4 | 66.8° | 63.2° |
| O3 | C3 | C2 | H2 | 46.4° | 57.0° |
| O3 | C3 | C4 | H4 | 52.7° | 57.0° |
| C5 | C4 | C3 | O4 | 123.1° | 119.9° |
| C5 | C4 | C3 | H4 | 117.3° | 119.9° |
| C5 | C4 | O4 | H4 | 117.7° | 120.2° |
| C5 | C4 | C3 | H3 | 68.6° | 62.9° |
| C4 | C5 | C6 | H61 | 45.8° | 54.9° |
| C4 | C5 | C6 | H62 | 74.2° | 65.0° |
| C5 | C4 | O4 | HO4 | 180.0° | 60.1° |
| C3 | C4 | O4 | H4 | 118.6° | 120.1° |
| C4 | C3 | C2 | H2 | 71.5° | 63.0° |
| C3 | C4 | C5 | H5 | 65.9° | 62.4° |
| C3 | C4 | O4 | HO4 | 56.4° | 179.7° |
| C4 | C3 | O3 | HO3 | 59.2° | 60.3° |
| O4 | C4 | C5 | H5 | 58.2° | 57.5° |
| O4 | C4 | C3 | H3 | 54.5° | 57.0° |
| H1 | C1 | C2 | H2 | 167.7° | 177.7° |
| H2 | C2 | C3 | H3 | 166.6° | 177.2° |
| H2 | C2 | N2 | HN2 | 161.7° | 144.8° |
| H5 | C5 | C4 | H4 | 176.8° | 177.7° |
| H5 | C5 | C6 | H61 | 166.7° | 65.1° |
| H5 | C5 | C6 | H62 | 46.7° | 174.9° |
| H3 | C3 | C4 | H4 | 174.0° | 177.2° |
| H3 | C3 | O3 | HO3 | 61.0° | 59.9° |
| H4 | C4 | O4 | HO4 | 62.3° | 60.1° |
| H81 | C8 | H82 | H83 | 120.0° | 120.0° |
| H10 | C17 | C19 | H11 | 60.1° | 65.0° |
| H10 | C17 | C19 | H12 | 58.8° | 55.0° |
| H10 | C17 | C25 | H15 | 169.2° | 180.0° |
| H15 | C25 | C27 | H16 | 29.5° | NaN° |
| H15 | C25 | O32 | H21 | 64.6° | 179.9° |
| H16 | C27 | C29 | H17 | 51.0° | 175.0° |
| H16 | C27 | C29 | H18 | 170.8° | 65.0° |
| H16 | C27 | O31 | H20 | 64.7° | 180.0° |
| H17 | C29 | O30 | H19 | 60.0° | 60.0° |
| H18 | C29 | O30 | H19 | 59.9° | 60.0° |
| H61 | C6 | O6 | HO6 | 60.0° | 59.9° |
| H62 | C6 | O6 | HO6 | 60.0° | 60.0° |
