59A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | O1 | sing | 1.43Å | 1.43Å | |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| C2 | C7 | sing | 1.51Å | 1.55Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O1 | C3 | sing | 1.43Å | 2.42Å | |
| C3 | C4 | sing | 1.51Å | 1.53Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | O4 | doub | 1.21Å | 1.23Å | |
| C4 | N1 | sing | 1.35Å | 1.35Å | |
| N1 | C5 | sing | 1.46Å | 1.52Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C5 | C6 | sing | 1.51Å | 1.57Å | |
| C5 | C10 | sing | 1.53Å | 1.58Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | O5 | sing | 1.34Å | 1.22Å | |
| C6 | OA | doub | 1.21Å | 1.36Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| C10 | C12 | sing | 1.53Å | 1.57Å | |
| C10 | C11 | sing | 1.53Å | 1.55Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H133 | sing | 1.09Å | 1.10Å | |
| C7 | O2 | doub | 1.21Å | 1.23Å | |
| C7 | O3 | sing | 1.34Å | 1.40Å | |
| O3 | C8 | sing | 1.45Å | 1.46Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C9 | H93 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C3 | 108.5° | 57.7° |
| O1 | C2 | C7 | 110.3° | 117.7° |
| O1 | C2 | H2 | 110.6° | 117.8° |
| C2 | O1 | C3 | 37.3° | 64.7° |
| C3 | C2 | C7 | 112.4° | 117.7° |
| C3 | C2 | H2 | 108.4° | 117.8° |
| C2 | C3 | O1 | 34.2° | 57.6° |
| C2 | C3 | C4 | 114.1° | 117.9° |
| C2 | C3 | H3 | 137.6° | 117.8° |
| C7 | C2 | H2 | 106.5° | 115.7° |
| C2 | C7 | O2 | 121.3° | 120.0° |
| C2 | C7 | O3 | 112.8° | 120.0° |
| O1 | C3 | C4 | 94.1° | 117.8° |
| O1 | C3 | H3 | 156.0° | 117.7° |
| C4 | C3 | H3 | 105.7° | 115.7° |
| C3 | C4 | O4 | 119.5° | 120.0° |
| C3 | C4 | N1 | 115.3° | 120.0° |
| O4 | C4 | N1 | 125.2° | 120.0° |
| C4 | N1 | C5 | 128.8° | 120.0° |
| C4 | N1 | HN1 | 115.6° | 120.0° |
| C5 | N1 | HN1 | 115.6° | 120.0° |
| N1 | C5 | C6 | 110.7° | 109.5° |
| N1 | C5 | C10 | 108.6° | 109.5° |
| N1 | C5 | H5 | 110.1° | 109.5° |
| C6 | C5 | C10 | 111.9° | 109.5° |
| C6 | C5 | H5 | 106.7° | 109.5° |
| C5 | C6 | O5 | 125.5° | 120.0° |
| C5 | C6 | OA | 112.7° | 120.0° |
| C10 | C5 | H5 | 108.9° | 109.5° |
| C5 | C10 | C12 | 113.6° | 109.5° |
| C5 | C10 | C11 | 111.5° | 109.5° |
| C5 | C10 | H10 | 104.4° | 109.5° |
| O5 | C6 | OA | 121.8° | 120.0° |
| C6 | O5 | HO5 | 109.5° | 120.0° |
| C12 | C10 | C11 | 107.1° | 109.4° |
| C12 | C10 | H10 | 109.0° | 109.5° |
| C10 | C12 | C13 | 115.1° | 109.5° |
| C10 | C12 | H121 | 106.3° | 109.5° |
| C10 | C12 | H122 | 107.6° | 109.4° |
| C11 | C10 | H10 | 111.3° | 109.5° |
| C10 | C11 | H111 | 109.5° | 109.5° |
| C10 | C11 | H112 | 109.5° | 109.4° |
| C10 | C11 | H113 | 109.5° | 109.5° |
| C13 | C12 | H121 | 106.3° | 109.5° |
| C13 | C12 | H122 | 107.6° | 109.5° |
| C12 | C13 | H131 | 109.4° | 109.5° |
| C12 | C13 | H132 | 109.5° | 109.5° |
| C12 | C13 | H133 | 109.5° | 109.4° |
| H121 | C12 | H122 | 114.0° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H111 | C11 | H113 | 109.4° | 109.5° |
| H112 | C11 | H113 | 109.5° | 109.5° |
| H131 | C13 | H132 | 109.5° | 109.5° |
| H131 | C13 | H133 | 109.4° | 109.5° |
| H132 | C13 | H133 | 109.5° | 109.4° |
| O2 | C7 | O3 | 125.9° | 120.0° |
| C7 | O3 | C8 | 118.7° | 120.0° |
| O3 | C8 | C9 | 109.1° | 109.5° |
| O3 | C8 | H81 | 109.7° | 109.5° |
| O3 | C8 | H82 | 109.6° | 109.5° |
| C9 | C8 | H81 | 109.7° | 109.5° |
| C9 | C8 | H82 | 109.6° | 109.5° |
| C8 | C9 | H91 | 109.5° | 109.5° |
| C8 | C9 | H92 | 109.5° | 109.5° |
| C8 | C9 | H93 | 109.5° | 109.5° |
| H81 | C8 | H82 | 109.2° | 109.4° |
| H91 | C9 | H92 | 109.5° | 109.5° |
| H91 | C9 | H93 | 109.4° | 109.4° |
| H92 | C9 | H93 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | C7 | 122.2° | 106.8° |
| O1 | C2 | C3 | H2 | 120.2° | 106.9° |
| O1 | C2 | C7 | H2 | 120.1° | 147.0° |
| O1 | C2 | C3 | C4 | 58.6° | 106.8° |
| O1 | C2 | C3 | H3 | 143.1° | 106.8° |
| O1 | C2 | C7 | O2 | 116.7° | 47.6° |
| O1 | C2 | C7 | O3 | 63.3° | 132.5° |
| C3 | C2 | C7 | H2 | 118.7° | 146.9° |
| C2 | C3 | C4 | H3 | 165.0° | 147.1° |
| C2 | C3 | C4 | O4 | 73.7° | 112.3° |
| C2 | C3 | C4 | N1 | 104.0° | 67.6° |
| C3 | C2 | C7 | O2 | 122.1° | 113.7° |
| C3 | C2 | C7 | O3 | 58.0° | 66.4° |
| C7 | C2 | C3 | C4 | 179.2° | 146.3° |
| C7 | C2 | C3 | H3 | 20.9° | 0.1° |
| C2 | C7 | O2 | O3 | 179.9° | 179.9° |
| C2 | C7 | O3 | C8 | 179.9° | 180.0° |
| H2 | C2 | C3 | C4 | 61.7° | 0.1° |
| H2 | C2 | C3 | H3 | 96.6° | 146.3° |
| H2 | C2 | C7 | O2 | 3.4° | 99.4° |
| H2 | C2 | C7 | O3 | 176.6° | 80.5° |
| O1 | C3 | C4 | H3 | 166.3° | 146.9° |
| O1 | C3 | C4 | O4 | 102.4° | 46.3° |
| O1 | C3 | C4 | N1 | 75.3° | 133.6° |
| C3 | C4 | O4 | N1 | 177.5° | 179.9° |
| C3 | C4 | N1 | C5 | 177.3° | 180.0° |
| C3 | C4 | N1 | HN1 | 2.7° | 0.0° |
| H3 | C3 | C4 | O4 | 91.2° | 100.6° |
| H3 | C3 | C4 | N1 | 91.0° | 79.5° |
| O4 | C4 | N1 | C5 | 0.3° | 0.0° |
| O4 | C4 | N1 | HN1 | 179.7° | 179.9° |
| C4 | N1 | C5 | HN1 | 180.0° | 180.0° |
| C4 | N1 | C5 | C6 | 58.2° | 85.0° |
| C4 | N1 | C5 | C10 | 178.6° | 155.0° |
| C4 | N1 | C5 | H5 | 59.5° | 35.0° |
| N1 | C5 | C6 | C10 | 121.3° | 120.0° |
| N1 | C5 | C6 | H5 | 119.8° | 120.0° |
| N1 | C5 | C10 | H5 | 119.9° | 120.0° |
| N1 | C5 | C6 | O5 | 19.8° | 180.0° |
| N1 | C5 | C6 | OA | 161.1° | 0.0° |
| N1 | C5 | C10 | C12 | 52.9° | 175.0° |
| N1 | C5 | C10 | C11 | 68.2° | 65.0° |
| N1 | C5 | C10 | H10 | 171.6° | 54.9° |
| HN1 | N1 | C5 | C6 | 121.8° | 95.0° |
| HN1 | N1 | C5 | C10 | 1.4° | 25.0° |
| HN1 | N1 | C5 | H5 | 120.5° | 145.0° |
| C6 | C5 | C10 | H5 | 117.6° | 120.0° |
| C5 | C6 | O5 | OA | 179.0° | 180.0° |
| C5 | C6 | O5 | HO5 | 179.1° | 180.0° |
| C6 | C5 | C10 | C12 | 69.6° | 65.0° |
| C6 | C5 | C10 | C11 | 169.3° | 55.0° |
| C6 | C5 | C10 | H10 | 49.1° | 175.0° |
| C10 | C5 | C6 | O5 | 101.5° | 60.0° |
| C10 | C5 | C6 | OA | 77.6° | 120.0° |
| C5 | C10 | C12 | C11 | 123.6° | 120.0° |
| C5 | C10 | C12 | H10 | 115.9° | 120.0° |
| C5 | C10 | C11 | H10 | 116.1° | 120.0° |
| C5 | C10 | C12 | C13 | 131.9° | 175.0° |
| C5 | C10 | C12 | H121 | 14.5° | 65.0° |
| C5 | C10 | C12 | H122 | 108.1° | 55.0° |
| C5 | C10 | C11 | H111 | 162.5° | 180.0° |
| C5 | C10 | C11 | H112 | 77.5° | 60.0° |
| C5 | C10 | C11 | H113 | 42.5° | 60.0° |
| H5 | C5 | C6 | O5 | 139.6° | 60.0° |
| H5 | C5 | C6 | OA | 41.3° | 120.0° |
| H5 | C5 | C10 | C12 | 172.8° | 55.0° |
| H5 | C5 | C10 | C11 | 51.7° | 175.0° |
| H5 | C5 | C10 | H10 | 68.6° | 65.0° |
| OA | C6 | O5 | HO5 | 0.0° | 0.1° |
| C12 | C10 | C11 | H10 | 119.1° | 120.1° |
| C10 | C12 | C13 | H121 | 117.5° | 120.1° |
| C10 | C12 | C13 | H122 | 120.0° | 119.9° |
| C10 | C12 | H121 | H122 | 118.4° | 120.0° |
| C12 | C10 | C11 | H111 | 72.6° | 60.1° |
| C12 | C10 | C11 | H112 | 47.4° | 180.0° |
| C12 | C10 | C11 | H113 | 167.4° | 60.0° |
| C10 | C12 | C13 | H131 | 24.1° | 180.0° |
| C10 | C12 | C13 | H132 | 95.9° | 59.9° |
| C10 | C12 | C13 | H133 | 144.1° | 60.0° |
| C11 | C10 | C12 | C13 | 104.5° | 65.1° |
| C11 | C10 | C12 | H121 | 138.1° | 55.0° |
| C11 | C10 | C12 | H122 | 15.5° | 175.0° |
| C10 | C11 | H111 | H112 | 120.0° | 119.9° |
| C10 | C11 | H111 | H113 | 120.0° | 120.0° |
| C10 | C11 | H112 | H113 | 120.0° | 120.0° |
| H10 | C10 | C12 | C13 | 16.0° | 54.9° |
| H10 | C10 | C12 | H121 | 101.4° | 175.0° |
| H10 | C10 | C12 | H122 | 136.0° | 65.0° |
| H10 | C10 | C11 | H111 | 46.5° | 60.0° |
| H10 | C10 | C11 | H112 | 166.5° | 59.9° |
| H10 | C10 | C11 | H113 | 73.5° | 180.0° |
| C13 | C12 | H121 | H122 | 118.4° | 120.0° |
| C12 | C13 | H131 | H132 | 120.0° | 120.1° |
| C12 | C13 | H131 | H133 | 120.0° | 120.0° |
| C12 | C13 | H132 | H133 | 120.1° | 119.9° |
| H121 | C12 | C13 | H131 | 141.6° | 59.9° |
| H121 | C12 | C13 | H132 | 21.6° | 180.0° |
| H121 | C12 | C13 | H133 | 98.5° | 60.0° |
| H122 | C12 | C13 | H131 | 95.9° | 60.1° |
| H122 | C12 | C13 | H132 | 144.1° | 60.0° |
| H122 | C12 | C13 | H133 | 24.1° | 180.0° |
| H111 | C11 | H112 | H113 | 120.0° | 120.0° |
| H131 | C13 | H132 | H133 | 120.0° | 120.0° |
| O2 | C7 | O3 | C8 | 0.1° | 0.0° |
| C7 | O3 | C8 | C9 | 88.9° | 180.0° |
| C7 | O3 | C8 | H81 | 31.3° | 60.0° |
| C7 | O3 | C8 | H82 | 151.1° | 60.0° |
| O3 | C8 | C9 | H81 | 120.2° | 120.0° |
| O3 | C8 | C9 | H82 | 120.0° | 120.0° |
| O3 | C8 | H81 | H82 | 120.1° | 120.0° |
| O3 | C8 | C9 | H91 | 3.1° | 180.0° |
| O3 | C8 | C9 | H92 | 117.0° | 60.0° |
| O3 | C8 | C9 | H93 | 123.0° | 60.0° |
| C9 | C8 | H81 | H82 | 120.1° | 120.0° |
| C8 | C9 | H91 | H92 | 120.0° | 120.0° |
| C8 | C9 | H91 | H93 | 120.0° | 120.0° |
| C8 | C9 | H92 | H93 | 120.0° | 120.0° |
| H81 | C8 | C9 | H91 | 123.2° | 60.0° |
| H81 | C8 | C9 | H92 | 3.2° | 60.0° |
| H81 | C8 | C9 | H93 | 116.8° | 180.0° |
| H82 | C8 | C9 | H91 | 116.9° | 59.9° |
| H82 | C8 | C9 | H92 | 123.0° | 180.0° |
| H82 | C8 | C9 | H93 | 3.1° | 60.0° |
| H91 | C9 | H92 | H93 | 120.0° | 120.0° |
