042
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | O3 | sing | 1.45Å | 1.46Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | 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 | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C3 | O1 | sing | 1.43Å | 2.41Å | |
| C3 | C4 | sing | 1.51Å | 1.52Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | O1 | sing | 1.43Å | 1.43Å | |
| C2 | C9 | sing | 1.51Å | 1.54Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | O4 | doub | 1.21Å | 1.23Å | |
| C4 | N1 | sing | 1.35Å | 1.34Å | |
| N1 | C5 | sing | 1.47Å | 1.50Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C5 | C6 | sing | 1.51Å | 1.56Å | |
| C5 | C12 | sing | 1.53Å | 1.58Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | O5 | doub | 1.21Å | 1.24Å | |
| C6 | N2 | sing | 1.35Å | 1.34Å | |
| C12 | O8 | sing | 1.43Å | 1.43Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H133 | sing | 1.09Å | 1.10Å | |
| N2 | C7 | sing | 1.46Å | 1.49Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C7 | C8 | sing | 1.51Å | 1.55Å | |
| C7 | C14 | sing | 1.53Å | 1.58Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | O7 | sing | 1.34Å | 1.22Å | |
| C8 | O6 | doub | 1.21Å | 1.36Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| C14 | C16 | sing | 1.53Å | 1.57Å | |
| C14 | C15 | sing | 1.53Å | 1.55Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.53Å | 1.54Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å | |
| C9 | O2 | doub | 1.21Å | 1.23Å | |
| C9 | O3 | sing | 1.34Å | 1.40Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | O3 | 108.8° | 109.5° |
| C11 | C10 | H101 | 109.9° | 109.5° |
| C11 | C10 | H102 | 109.7° | 109.5° |
| C10 | C11 | H111 | 109.4° | 109.4° |
| C10 | C11 | H112 | 109.5° | 109.5° |
| C10 | C11 | H113 | 109.5° | 109.5° |
| O3 | C10 | H101 | 109.8° | 109.5° |
| O3 | C10 | H102 | 109.7° | 109.5° |
| C10 | O3 | C9 | 118.9° | 120.0° |
| H101 | C10 | H102 | 108.9° | 109.4° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H111 | C11 | H113 | 109.5° | 109.5° |
| H112 | C11 | H113 | 109.4° | 109.5° |
| C2 | C3 | O1 | 34.4° | 57.6° |
| C2 | C3 | C4 | 114.5° | 117.8° |
| C2 | C3 | H3 | 137.5° | 117.8° |
| C3 | C2 | O1 | 108.2° | 57.7° |
| C3 | C2 | C9 | 111.9° | 117.8° |
| C3 | C2 | H2 | 109.0° | 117.8° |
| O1 | C3 | C4 | 94.6° | 117.8° |
| O1 | C3 | H3 | 155.8° | 117.7° |
| C3 | O1 | C2 | 37.4° | 64.7° |
| C4 | C3 | H3 | 105.3° | 115.7° |
| C3 | C4 | O4 | 119.4° | 120.0° |
| C3 | C4 | N1 | 117.0° | 120.0° |
| O1 | C2 | C9 | 110.4° | 117.8° |
| O1 | C2 | H2 | 110.6° | 117.8° |
| C9 | C2 | H2 | 106.8° | 115.7° |
| C2 | C9 | O2 | 121.3° | 120.0° |
| C2 | C9 | O3 | 112.7° | 120.0° |
| O4 | C4 | N1 | 123.6° | 120.0° |
| C4 | N1 | C5 | 121.9° | 120.0° |
| C4 | N1 | HN1 | 119.0° | 120.0° |
| C5 | N1 | HN1 | 119.0° | 120.0° |
| N1 | C5 | C6 | 111.0° | 109.5° |
| N1 | C5 | C12 | 108.4° | 109.5° |
| N1 | C5 | H5 | 110.2° | 109.5° |
| C6 | C5 | C12 | 112.4° | 109.5° |
| C6 | C5 | H5 | 106.0° | 109.5° |
| C5 | C6 | O5 | 122.1° | 120.0° |
| C5 | C6 | N2 | 115.8° | 120.0° |
| C12 | C5 | H5 | 108.8° | 109.5° |
| C5 | C12 | O8 | 111.5° | 109.5° |
| C5 | C12 | C13 | 114.9° | 109.5° |
| C5 | C12 | H12 | 102.7° | 109.5° |
| O5 | C6 | N2 | 122.1° | 120.0° |
| C6 | N2 | C7 | 124.4° | 120.0° |
| C6 | N2 | HN2 | 117.8° | 120.0° |
| O8 | C12 | C13 | 104.6° | 109.4° |
| O8 | C12 | H12 | 113.4° | 109.5° |
| C12 | O8 | HO8 | 109.5° | 106.8° |
| C13 | C12 | H12 | 109.9° | 109.5° |
| C12 | C13 | H131 | 109.5° | 109.5° |
| C12 | C13 | H132 | 109.5° | 109.5° |
| C12 | C13 | H133 | 109.5° | 109.4° |
| H131 | C13 | H132 | 109.5° | 109.5° |
| H131 | C13 | H133 | 109.4° | 109.5° |
| H132 | C13 | H133 | 109.5° | 109.4° |
| C7 | N2 | HN2 | 117.8° | 120.0° |
| N2 | C7 | C8 | 105.0° | 109.5° |
| N2 | C7 | C14 | 108.8° | 109.5° |
| N2 | C7 | H7 | 114.7° | 109.5° |
| C8 | C7 | C14 | 114.7° | 109.4° |
| C8 | C7 | H7 | 108.8° | 109.5° |
| C7 | C8 | O7 | 124.0° | 120.0° |
| C7 | C8 | O6 | 113.6° | 120.0° |
| C14 | C7 | H7 | 105.1° | 109.4° |
| C7 | C14 | C16 | 113.5° | 109.5° |
| C7 | C14 | C15 | 111.9° | 109.5° |
| C7 | C14 | H14 | 104.1° | 109.4° |
| O7 | C8 | O6 | 122.4° | 120.0° |
| C8 | O7 | HO7 | 109.5° | 120.0° |
| C16 | C14 | C15 | 106.8° | 109.5° |
| C16 | C14 | H14 | 109.4° | 109.5° |
| C14 | C16 | C17 | 115.7° | 109.5° |
| C14 | C16 | H161 | 106.0° | 109.5° |
| C14 | C16 | H162 | 107.4° | 109.4° |
| C15 | C14 | H14 | 111.2° | 109.4° |
| C14 | C15 | H151 | 109.4° | 109.4° |
| C14 | C15 | H152 | 109.5° | 109.5° |
| C14 | C15 | H153 | 109.5° | 109.5° |
| C17 | C16 | H161 | 106.0° | 109.5° |
| C17 | C16 | H162 | 107.4° | 109.5° |
| C16 | C17 | H171 | 109.5° | 109.5° |
| C16 | C17 | H172 | 109.4° | 109.5° |
| C16 | C17 | H173 | 109.5° | 109.5° |
| H161 | C16 | H162 | 114.5° | 109.5° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H151 | C15 | H153 | 109.4° | 109.5° |
| H152 | C15 | H153 | 109.5° | 109.4° |
| H171 | C17 | H172 | 109.5° | 109.5° |
| H171 | C17 | H173 | 109.5° | 109.5° |
| H172 | C17 | H173 | 109.5° | 109.4° |
| O2 | C9 | O3 | 126.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | O3 | H101 | 120.3° | 120.0° |
| C11 | C10 | O3 | H102 | 120.0° | 120.0° |
| C11 | C10 | H101 | H102 | 120.2° | 119.9° |
| C10 | C11 | H111 | H112 | 120.0° | 120.0° |
| C10 | C11 | H111 | H113 | 120.0° | 119.9° |
| C10 | C11 | H112 | H113 | 120.0° | 120.0° |
| C11 | C10 | O3 | C9 | 97.6° | 180.0° |
| O3 | C10 | H101 | H102 | 120.2° | 120.1° |
| O3 | C10 | C11 | H111 | 2.6° | 60.0° |
| O3 | C10 | C11 | H112 | 122.7° | 60.0° |
| O3 | C10 | C11 | H113 | 117.4° | 180.0° |
| C10 | O3 | C9 | C2 | 178.1° | 180.0° |
| C10 | O3 | C9 | O2 | 1.5° | 0.0° |
| H101 | C10 | C11 | H111 | 122.9° | 60.0° |
| H101 | C10 | C11 | H112 | 117.1° | 179.9° |
| H101 | C10 | C11 | H113 | 2.9° | 60.0° |
| H101 | C10 | O3 | C9 | 142.1° | 60.0° |
| H102 | C10 | C11 | H111 | 117.4° | 179.9° |
| H102 | C10 | C11 | H112 | 2.6° | 60.0° |
| H102 | C10 | C11 | H113 | 122.6° | 60.0° |
| H102 | C10 | O3 | C9 | 22.4° | 60.0° |
| H111 | C11 | H112 | H113 | 120.0° | 120.0° |
| C2 | C3 | O1 | C4 | 128.3° | 106.9° |
| C2 | C3 | O1 | H3 | 86.2° | 106.8° |
| C2 | C3 | C4 | H3 | 164.7° | 147.1° |
| C3 | C2 | O1 | C9 | 122.8° | 106.9° |
| C3 | C2 | O1 | H2 | 119.3° | 106.8° |
| C3 | C2 | C9 | H2 | 119.2° | 146.9° |
| C2 | C3 | C4 | O4 | 65.2° | 112.4° |
| C2 | C3 | C4 | N1 | 115.0° | 67.6° |
| C3 | C2 | C9 | O2 | 118.7° | 113.6° |
| C3 | C2 | C9 | O3 | 61.0° | 66.3° |
| O1 | C3 | C4 | H3 | 166.1° | 146.9° |
| O1 | C3 | C4 | O4 | 94.4° | 46.4° |
| O1 | C3 | C4 | N1 | 85.8° | 133.6° |
| C4 | C3 | C2 | C9 | 178.8° | 146.3° |
| C4 | C3 | C2 | H2 | 61.0° | 0.1° |
| C3 | C4 | O4 | N1 | 179.8° | 180.0° |
| C3 | C4 | N1 | C5 | 140.4° | 180.0° |
| C3 | C4 | N1 | HN1 | 39.7° | 0.1° |
| H3 | C3 | C2 | C9 | 20.9° | 0.1° |
| H3 | C3 | C2 | H2 | 97.0° | 146.3° |
| H3 | C3 | C4 | O4 | 99.5° | 100.5° |
| H3 | C3 | C4 | N1 | 80.3° | 79.4° |
| O1 | C2 | C9 | H2 | 120.2° | 147.0° |
| O1 | C2 | C9 | O2 | 120.7° | 47.5° |
| O1 | C2 | C9 | O3 | 59.6° | 132.5° |
| C2 | C9 | O2 | O3 | 179.6° | 180.0° |
| H2 | C2 | C9 | O2 | 0.5° | 99.5° |
| H2 | C2 | C9 | O3 | 179.8° | 80.6° |
| O4 | C4 | N1 | C5 | 39.8° | 0.0° |
| O4 | C4 | N1 | HN1 | 140.1° | 180.0° |
| C4 | N1 | C5 | HN1 | 180.0° | 179.9° |
| C4 | N1 | C5 | C6 | 86.8° | 155.0° |
| C4 | N1 | C5 | C12 | 149.2° | 85.0° |
| C4 | N1 | C5 | H5 | 30.3° | 35.0° |
| N1 | C5 | C6 | C12 | 121.6° | 120.0° |
| N1 | C5 | C6 | H5 | 119.7° | 120.0° |
| N1 | C5 | C12 | H5 | 119.8° | 120.0° |
| N1 | C5 | C6 | O5 | 0.6° | 0.1° |
| N1 | C5 | C6 | N2 | 179.2° | 180.0° |
| N1 | C5 | C12 | O8 | 48.2° | 65.0° |
| N1 | C5 | C12 | C13 | 70.6° | 55.0° |
| N1 | C5 | C12 | H12 | 170.0° | 175.0° |
| HN1 | N1 | C5 | C6 | 93.2° | 24.9° |
| HN1 | N1 | C5 | C12 | 30.8° | 95.1° |
| HN1 | N1 | C5 | H5 | 149.7° | 145.0° |
| C6 | C5 | C12 | H5 | 117.0° | 120.0° |
| C5 | C6 | O5 | N2 | 179.8° | 179.9° |
| C6 | C5 | C12 | O8 | 74.9° | 55.0° |
| C6 | C5 | C12 | C13 | 166.3° | 175.0° |
| C6 | C5 | C12 | H12 | 46.9° | 65.0° |
| C5 | C6 | N2 | C7 | 168.6° | 180.0° |
| C5 | C6 | N2 | HN2 | 11.4° | 0.1° |
| C12 | C5 | C6 | O5 | 121.0° | 120.1° |
| C12 | C5 | C6 | N2 | 59.2° | 60.1° |
| C5 | C12 | O8 | C13 | 124.8° | 120.0° |
| C5 | C12 | O8 | H12 | 115.4° | 120.0° |
| C5 | C12 | C13 | H12 | 115.3° | 120.0° |
| C5 | C12 | O8 | HO8 | 160.3° | 60.0° |
| C5 | C12 | C13 | H131 | 172.6° | 60.0° |
| C5 | C12 | C13 | H132 | 67.4° | 180.0° |
| C5 | C12 | C13 | H133 | 52.7° | 60.0° |
| H5 | C5 | C6 | O5 | 120.2° | 119.9° |
| H5 | C5 | C6 | N2 | 59.5° | 60.0° |
| H5 | C5 | C12 | O8 | 168.0° | 175.0° |
| H5 | C5 | C12 | C13 | 49.2° | 65.0° |
| H5 | C5 | C12 | H12 | 70.2° | 55.0° |
| O5 | C6 | N2 | C7 | 11.1° | 0.1° |
| O5 | C6 | N2 | HN2 | 168.8° | 180.0° |
| C6 | N2 | C7 | HN2 | 180.0° | 179.9° |
| C6 | N2 | C7 | C8 | 103.2° | 85.0° |
| C6 | N2 | C7 | C14 | 133.6° | 155.0° |
| C6 | N2 | C7 | H7 | 16.2° | 35.1° |
| O8 | C12 | C13 | H12 | 122.1° | 120.0° |
| O8 | C12 | C13 | H131 | 64.7° | 60.0° |
| O8 | C12 | C13 | H132 | 55.3° | 60.1° |
| O8 | C12 | C13 | H133 | 175.3° | 180.0° |
| C13 | C12 | O8 | HO8 | 35.5° | 60.0° |
| C12 | C13 | H131 | H132 | 120.0° | 120.0° |
| C12 | C13 | H131 | H133 | 120.0° | 120.0° |
| C12 | C13 | H132 | H133 | 120.0° | 119.9° |
| H12 | C12 | O8 | HO8 | 84.3° | 180.0° |
| H12 | C12 | C13 | H131 | 57.3° | 180.0° |
| H12 | C12 | C13 | H132 | 177.4° | 59.9° |
| H12 | C12 | C13 | H133 | 62.6° | 60.0° |
| H131 | C13 | H132 | H133 | 120.0° | 120.0° |
| N2 | C7 | C8 | C14 | 119.4° | 120.0° |
| N2 | C7 | C8 | H7 | 123.3° | 120.1° |
| N2 | C7 | C14 | H7 | 123.3° | 120.0° |
| N2 | C7 | C8 | O7 | 18.8° | 180.0° |
| N2 | C7 | C8 | O6 | 160.3° | 0.0° |
| N2 | C7 | C14 | C16 | 50.3° | 175.0° |
| N2 | C7 | C14 | C15 | 171.3° | 65.0° |
| N2 | C7 | C14 | H14 | 68.6° | 55.0° |
| HN2 | N2 | C7 | C8 | 76.8° | 94.9° |
| HN2 | N2 | C7 | C14 | 46.5° | 25.0° |
| HN2 | N2 | C7 | H7 | 163.8° | 145.0° |
| C8 | C7 | C14 | H7 | 119.4° | 119.9° |
| C7 | C8 | O7 | O6 | 179.0° | 180.0° |
| C7 | C8 | O7 | HO7 | 179.0° | 180.0° |
| C8 | C7 | C14 | C16 | 167.5° | 65.0° |
| C8 | C7 | C14 | C15 | 71.5° | 55.0° |
| C8 | C7 | C14 | H14 | 48.7° | 175.0° |
| C14 | C7 | C8 | O7 | 100.5° | 60.0° |
| C14 | C7 | C8 | O6 | 80.4° | 120.1° |
| C7 | C14 | C16 | C15 | 123.8° | 120.0° |
| C7 | C14 | C16 | H14 | 115.8° | 120.0° |
| C7 | C14 | C15 | H14 | 115.9° | 119.9° |
| C7 | C14 | C16 | C17 | 100.4° | 175.0° |
| C7 | C14 | C16 | H161 | 16.7° | 65.0° |
| C7 | C14 | C16 | H162 | 139.6° | 55.0° |
| C7 | C14 | C15 | H151 | 160.4° | 180.0° |
| C7 | C14 | C15 | H152 | 40.4° | 59.9° |
| C7 | C14 | C15 | H153 | 79.6° | 60.0° |
| H7 | C7 | C8 | O7 | 142.1° | 60.0° |
| H7 | C7 | C8 | O6 | 37.0° | 120.0° |
| H7 | C7 | C14 | C16 | 73.0° | 55.0° |
| H7 | C7 | C14 | C15 | 48.0° | 175.0° |
| H7 | C7 | C14 | H14 | 168.1° | 65.1° |
| O6 | C8 | O7 | HO7 | 0.0° | 0.0° |
| C16 | C14 | C15 | H14 | 119.3° | 120.0° |
| C14 | C16 | C17 | H161 | 117.2° | 120.0° |
| C14 | C16 | C17 | H162 | 120.0° | 120.0° |
| C14 | C16 | H161 | H162 | 118.2° | 119.9° |
| C16 | C14 | C15 | H151 | 35.6° | 60.0° |
| C16 | C14 | C15 | H152 | 84.4° | 180.0° |
| C16 | C14 | C15 | H153 | 155.5° | 60.0° |
| C14 | C16 | C17 | H171 | 9.3° | 60.0° |
| C14 | C16 | C17 | H172 | 110.7° | 60.0° |
| C14 | C16 | C17 | H173 | 129.3° | 180.0° |
| C15 | C14 | C16 | C17 | 135.7° | 65.0° |
| C15 | C14 | C16 | H161 | 107.1° | 55.0° |
| C15 | C14 | C16 | H162 | 15.7° | 175.0° |
| C14 | C15 | H151 | H152 | 120.0° | 120.0° |
| C14 | C15 | H151 | H153 | 120.0° | 120.0° |
| C14 | C15 | H152 | H153 | 120.1° | 120.0° |
| H14 | C14 | C16 | C17 | 15.3° | 55.0° |
| H14 | C14 | C16 | H161 | 132.5° | 175.0° |
| H14 | C14 | C16 | H162 | 104.7° | 65.0° |
| H14 | C14 | C15 | H151 | 83.7° | 60.0° |
| H14 | C14 | C15 | H152 | 156.3° | 60.0° |
| H14 | C14 | C15 | H153 | 36.2° | 179.9° |
| C17 | C16 | H161 | H162 | 118.3° | 120.0° |
| C16 | C17 | H171 | H172 | 120.0° | 120.0° |
| C16 | C17 | H171 | H173 | 120.0° | 120.0° |
| C16 | C17 | H172 | H173 | 120.0° | 120.0° |
| H161 | C16 | C17 | H171 | 126.5° | 180.0° |
| H161 | C16 | C17 | H172 | 6.5° | 60.0° |
| H161 | C16 | C17 | H173 | 113.5° | 60.0° |
| H162 | C16 | C17 | H171 | 110.7° | 59.9° |
| H162 | C16 | C17 | H172 | 129.3° | 180.0° |
| H162 | C16 | C17 | H173 | 9.3° | 60.0° |
| H151 | C15 | H152 | H153 | 120.0° | 120.0° |
| H171 | C17 | H172 | H173 | 120.0° | 120.0° |
