75V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | O2 | doub | 1.21Å | 1.25Å | |
| C9 | O3 | sing | 1.34Å | 1.40Å | |
| C9 | C2 | sing | 1.51Å | 1.54Å | |
| O3 | C10 | sing | 1.45Å | 1.46Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| 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 | |
| C4 | C3 | sing | 1.51Å | 1.53Å | |
| C4 | O4 | doub | 1.21Å | 1.23Å | |
| C4 | N1 | sing | 1.35Å | 1.36Å | |
| C3 | C2 | sing | 1.53Å | 1.55Å | |
| C3 | O1 | sing | 1.43Å | 2.41Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | O1 | sing | 1.43Å | 1.43Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| N1 | C5 | sing | 1.46Å | 1.52Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C5 | C6 | sing | 1.51Å | 1.58Å | |
| C5 | C12 | sing | 1.53Å | 1.58Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | O5 | doub | 1.21Å | 1.23Å | |
| C6 | N2 | sing | 1.35Å | 1.34Å | |
| C12 | C14 | sing | 1.53Å | 1.57Å | |
| C12 | C13 | sing | 1.53Å | 1.56Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | C15 | sing | 1.53Å | 1.54Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | 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 | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å | |
| N2 | C7 | sing | 1.47Å | 1.48Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C7 | C8 | sing | 1.51Å | 1.54Å | |
| C7 | C16 | sing | 1.53Å | 1.54Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | O6 | sing | 1.34Å | 1.23Å | |
| C8 | O7 | doub | 1.21Å | 1.36Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H163 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C9 | O3 | 126.0° | 120.0° |
| O2 | C9 | C2 | 120.9° | 120.1° |
| O3 | C9 | C2 | 113.0° | 119.9° |
| C9 | O3 | C10 | 120.2° | 119.9° |
| C9 | C2 | C3 | 113.9° | 117.8° |
| C9 | C2 | O1 | 110.8° | 117.7° |
| C9 | C2 | H2 | 104.9° | 115.8° |
| O3 | C10 | C11 | 110.5° | 109.4° |
| O3 | C10 | H101 | 108.9° | 109.5° |
| O3 | C10 | H102 | 109.2° | 109.5° |
| C11 | C10 | H101 | 108.9° | 109.5° |
| C11 | C10 | H102 | 109.1° | 109.5° |
| C10 | C11 | H111 | 109.5° | 109.5° |
| C10 | C11 | H112 | 109.4° | 109.5° |
| C10 | C11 | H113 | 109.5° | 109.5° |
| H101 | C10 | H102 | 110.3° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H111 | C11 | H113 | 109.4° | 109.5° |
| H112 | C11 | H113 | 109.5° | 109.5° |
| C3 | C4 | O4 | 119.4° | 120.0° |
| C3 | C4 | N1 | 116.5° | 120.0° |
| C4 | C3 | C2 | 113.4° | 117.8° |
| C4 | C3 | O1 | 92.7° | 117.8° |
| C4 | C3 | H3 | 106.7° | 115.7° |
| O4 | C4 | N1 | 124.1° | 120.0° |
| C4 | N1 | C5 | 124.3° | 120.0° |
| C4 | N1 | HN1 | 117.9° | 120.0° |
| C2 | C3 | O1 | 34.6° | 57.6° |
| C2 | C3 | H3 | 137.3° | 117.8° |
| C3 | C2 | O1 | 107.6° | 57.7° |
| C3 | C2 | H2 | 108.3° | 117.8° |
| O1 | C3 | H3 | 156.3° | 117.8° |
| C3 | O1 | C2 | 37.8° | 64.7° |
| O1 | C2 | H2 | 111.5° | 117.8° |
| C5 | N1 | HN1 | 117.9° | 120.0° |
| N1 | C5 | C6 | 110.0° | 109.5° |
| N1 | C5 | C12 | 107.6° | 109.5° |
| N1 | C5 | H5 | 110.9° | 109.4° |
| C6 | C5 | C12 | 111.0° | 109.5° |
| C6 | C5 | H5 | 107.4° | 109.5° |
| C5 | C6 | O5 | 122.3° | 120.0° |
| C5 | C6 | N2 | 115.9° | 120.0° |
| C12 | C5 | H5 | 109.9° | 109.5° |
| C5 | C12 | C14 | 113.6° | 109.5° |
| C5 | C12 | C13 | 111.4° | 109.5° |
| C5 | C12 | H12 | 104.4° | 109.5° |
| O5 | C6 | N2 | 121.8° | 120.0° |
| C6 | N2 | C7 | 123.7° | 120.0° |
| C6 | N2 | HN2 | 118.2° | 120.0° |
| C14 | C12 | C13 | 106.7° | 109.5° |
| C14 | C12 | H12 | 109.3° | 109.5° |
| C12 | C14 | C15 | 115.5° | 109.5° |
| C12 | C14 | H141 | 106.1° | 109.5° |
| C12 | C14 | H142 | 107.5° | 109.5° |
| C13 | C12 | H12 | 111.6° | 109.4° |
| C12 | C13 | H131 | 109.4° | 109.4° |
| C12 | C13 | H132 | 109.5° | 109.5° |
| C12 | C13 | H133 | 109.5° | 109.5° |
| C15 | C14 | H141 | 106.1° | 109.5° |
| C15 | C14 | H142 | 107.5° | 109.5° |
| C14 | C15 | H151 | 109.5° | 109.4° |
| C14 | C15 | H152 | 109.5° | 109.5° |
| C14 | C15 | H153 | 109.5° | 109.5° |
| H141 | C14 | H142 | 114.4° | 109.4° |
| H131 | C13 | H132 | 109.5° | 109.5° |
| H131 | C13 | H133 | 109.5° | 109.5° |
| H132 | C13 | H133 | 109.4° | 109.5° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H151 | C15 | H153 | 109.4° | 109.4° |
| H152 | C15 | H153 | 109.4° | 109.5° |
| C7 | N2 | HN2 | 118.2° | 120.0° |
| N2 | C7 | C8 | 111.5° | 109.4° |
| N2 | C7 | C16 | 106.3° | 109.5° |
| N2 | C7 | H7 | 111.5° | 109.5° |
| C8 | C7 | C16 | 112.9° | 109.5° |
| C8 | C7 | H7 | 104.7° | 109.5° |
| C7 | C8 | O6 | 125.2° | 120.0° |
| C7 | C8 | O7 | 112.1° | 120.0° |
| C16 | C7 | H7 | 110.1° | 109.5° |
| C7 | C16 | H161 | 109.5° | 109.5° |
| C7 | C16 | H162 | 109.4° | 109.5° |
| C7 | C16 | H163 | 109.5° | 109.5° |
| O6 | C8 | O7 | 122.7° | 120.0° |
| C8 | O6 | HO6 | 109.5° | 120.0° |
| H161 | C16 | H162 | 109.5° | 109.4° |
| H161 | C16 | H163 | 109.5° | 109.5° |
| H162 | C16 | H163 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C9 | O3 | C2 | 179.9° | 180.0° |
| O2 | C9 | O3 | C10 | 0.0° | 0.0° |
| O2 | C9 | C2 | C3 | 119.4° | 113.6° |
| O2 | C9 | C2 | O1 | 119.1° | 47.5° |
| O2 | C9 | C2 | H2 | 1.3° | 99.4° |
| C9 | O3 | C10 | C11 | 107.6° | 180.0° |
| C9 | O3 | C10 | H101 | 11.9° | 60.0° |
| C9 | O3 | C10 | H102 | 132.4° | 60.0° |
| O3 | C9 | C2 | C3 | 60.7° | 66.4° |
| O3 | C9 | C2 | O1 | 60.8° | 132.5° |
| O3 | C9 | C2 | H2 | 178.8° | 80.6° |
| C2 | C9 | O3 | C10 | 179.9° | 180.0° |
| C9 | C2 | C3 | C4 | 179.2° | 146.4° |
| C9 | C2 | C3 | O1 | 123.2° | 106.8° |
| C9 | C2 | C3 | H2 | 116.2° | 146.4° |
| C9 | C2 | C3 | H3 | 20.6° | 0.0° |
| C9 | C2 | O1 | H2 | 116.4° | 146.2° |
| O3 | C10 | C11 | H101 | 119.6° | 120.0° |
| O3 | C10 | C11 | H102 | 120.0° | 119.9° |
| O3 | C10 | H101 | H102 | 119.7° | 120.0° |
| O3 | C10 | C11 | H111 | 2.7° | 60.0° |
| O3 | C10 | C11 | H112 | 122.7° | 180.0° |
| O3 | C10 | C11 | H113 | 117.3° | 60.0° |
| C11 | C10 | H101 | H102 | 119.7° | 120.0° |
| C10 | C11 | H111 | H112 | 120.0° | 120.0° |
| C10 | C11 | H111 | H113 | 120.0° | 120.0° |
| C10 | C11 | H112 | H113 | 120.0° | 120.0° |
| H101 | C10 | C11 | H111 | 116.8° | 180.0° |
| H101 | C10 | C11 | H112 | 3.2° | 60.0° |
| H101 | C10 | C11 | H113 | 123.2° | 60.0° |
| H102 | C10 | C11 | H111 | 122.7° | 59.9° |
| H102 | C10 | C11 | H112 | 117.3° | 60.1° |
| H102 | C10 | C11 | H113 | 2.7° | 180.0° |
| H111 | C11 | H112 | H113 | 120.0° | 120.0° |
| C3 | C4 | O4 | N1 | 177.2° | 180.0° |
| C4 | C3 | C2 | O1 | 57.5° | 106.8° |
| C4 | C3 | C2 | H3 | 158.6° | 146.4° |
| C4 | C3 | O1 | H3 | 145.5° | 146.3° |
| C4 | C3 | C2 | H2 | 63.1° | 0.0° |
| C3 | C4 | N1 | C5 | 158.6° | 180.0° |
| C3 | C4 | N1 | HN1 | 21.4° | 0.0° |
| O4 | C4 | C3 | C2 | 84.0° | 112.4° |
| O4 | C4 | C3 | O1 | 112.6° | 46.4° |
| O4 | C4 | C3 | H3 | 81.1° | 100.6° |
| O4 | C4 | N1 | C5 | 18.6° | 0.0° |
| O4 | C4 | N1 | HN1 | 161.3° | 180.0° |
| N1 | C4 | C3 | C2 | 93.4° | 67.6° |
| N1 | C4 | C3 | O1 | 64.7° | 133.6° |
| N1 | C4 | C3 | H3 | 101.5° | 79.5° |
| C4 | N1 | C5 | HN1 | 180.0° | 180.0° |
| C4 | N1 | C5 | C6 | 61.7° | 155.0° |
| C4 | N1 | C5 | C12 | 177.2° | 85.0° |
| C4 | N1 | C5 | H5 | 57.0° | 35.0° |
| C2 | C3 | O1 | H3 | 85.3° | 106.9° |
| C3 | C2 | O1 | H2 | 118.5° | 106.9° |
| H3 | C3 | C2 | H2 | 95.6° | 146.3° |
| N1 | C5 | C6 | C12 | 119.0° | 120.0° |
| N1 | C5 | C6 | H5 | 120.8° | 120.0° |
| N1 | C5 | C12 | H5 | 120.8° | 119.9° |
| N1 | C5 | C6 | O5 | 2.0° | 0.0° |
| N1 | C5 | C6 | N2 | 177.7° | 180.0° |
| N1 | C5 | C12 | C14 | 59.8° | 60.0° |
| N1 | C5 | C12 | C13 | 60.7° | 60.0° |
| N1 | C5 | C12 | H12 | 178.8° | 180.0° |
| HN1 | N1 | C5 | C6 | 118.2° | 25.0° |
| HN1 | N1 | C5 | C12 | 2.8° | 95.0° |
| HN1 | N1 | C5 | H5 | 123.0° | 145.0° |
| C6 | C5 | C12 | H5 | 118.7° | 120.0° |
| C5 | C6 | O5 | N2 | 179.7° | 180.0° |
| C6 | C5 | C12 | C14 | 60.6° | 60.0° |
| C6 | C5 | C12 | C13 | 178.9° | 180.0° |
| C6 | C5 | C12 | H12 | 58.3° | 60.0° |
| C5 | C6 | N2 | C7 | 179.7° | 180.0° |
| C5 | C6 | N2 | HN2 | 0.3° | 0.1° |
| C12 | C5 | C6 | O5 | 117.0° | 120.0° |
| C12 | C5 | C6 | N2 | 63.4° | 60.0° |
| C5 | C12 | C14 | C13 | 123.1° | 120.0° |
| C5 | C12 | C14 | H12 | 116.1° | 120.0° |
| C5 | C12 | C13 | H12 | 116.2° | 120.0° |
| C5 | C12 | C14 | C15 | 145.0° | 175.0° |
| C5 | C12 | C14 | H141 | 27.7° | 65.0° |
| C5 | C12 | C14 | H142 | 95.1° | 55.0° |
| C5 | C12 | C13 | H131 | 178.9° | 60.0° |
| C5 | C12 | C13 | H132 | 58.9° | 60.0° |
| C5 | C12 | C13 | H133 | 61.1° | 180.0° |
| H5 | C5 | C6 | O5 | 122.8° | 120.0° |
| H5 | C5 | C6 | N2 | 56.8° | 60.0° |
| H5 | C5 | C12 | C14 | 179.4° | 180.0° |
| H5 | C5 | C12 | C13 | 60.2° | 60.0° |
| H5 | C5 | C12 | H12 | 60.4° | 60.0° |
| O5 | C6 | N2 | C7 | 0.0° | 0.0° |
| O5 | C6 | N2 | HN2 | 180.0° | 179.9° |
| C6 | N2 | C7 | HN2 | 180.0° | 179.9° |
| C6 | N2 | C7 | C8 | 108.9° | 155.0° |
| C6 | N2 | C7 | C16 | 127.8° | 85.0° |
| C6 | N2 | C7 | H7 | 7.8° | 35.0° |
| C14 | C12 | C13 | H12 | 119.3° | 120.0° |
| C12 | C14 | C15 | H141 | 117.3° | 120.0° |
| C12 | C14 | C15 | H142 | 120.0° | 120.0° |
| C12 | C14 | H141 | H142 | 118.3° | 120.0° |
| C14 | C12 | C13 | H131 | 54.4° | 180.0° |
| C14 | C12 | C13 | H132 | 65.6° | 60.0° |
| C14 | C12 | C13 | H133 | 174.5° | 60.0° |
| C12 | C14 | C15 | H151 | 3.8° | 60.0° |
| C12 | C14 | C15 | H152 | 123.8° | 60.0° |
| C12 | C14 | C15 | H153 | 116.2° | 180.0° |
| C13 | C12 | C14 | C15 | 91.9° | 65.0° |
| C13 | C12 | C14 | H141 | 150.8° | 55.0° |
| C13 | C12 | C14 | H142 | 28.0° | 175.0° |
| C12 | C13 | H131 | H132 | 120.0° | 120.0° |
| C12 | C13 | H131 | H133 | 120.0° | 120.0° |
| C12 | C13 | H132 | H133 | 120.0° | 120.0° |
| H12 | C12 | C14 | C15 | 28.9° | 55.0° |
| H12 | C12 | C14 | H141 | 88.4° | 175.0° |
| H12 | C12 | C14 | H142 | 148.8° | 65.0° |
| H12 | C12 | C13 | H131 | 64.9° | 60.0° |
| H12 | C12 | C13 | H132 | 175.1° | 180.0° |
| H12 | C12 | C13 | H133 | 55.1° | 60.0° |
| C15 | C14 | H141 | H142 | 118.3° | 119.9° |
| C14 | C15 | H151 | H152 | 120.0° | 120.0° |
| C14 | C15 | H151 | H153 | 120.0° | 120.0° |
| C14 | C15 | H152 | H153 | 120.0° | 120.0° |
| H141 | C14 | C15 | H151 | 113.5° | 180.0° |
| H141 | C14 | C15 | H152 | 6.6° | 60.1° |
| H141 | C14 | C15 | H153 | 126.5° | 60.0° |
| H142 | C14 | C15 | H151 | 123.7° | 60.0° |
| H142 | C14 | C15 | H152 | 116.2° | 180.0° |
| H142 | C14 | C15 | H153 | 3.8° | 59.9° |
| H131 | C13 | H132 | H133 | 120.0° | 120.0° |
| H151 | C15 | H152 | H153 | 120.0° | 120.0° |
| N2 | C7 | C8 | C16 | 119.5° | 120.0° |
| N2 | C7 | C8 | H7 | 120.7° | 120.0° |
| N2 | C7 | C16 | H7 | 120.9° | 120.0° |
| N2 | C7 | C8 | O6 | 179.7° | 180.0° |
| N2 | C7 | C8 | O7 | 0.3° | 0.1° |
| N2 | C7 | C16 | H161 | 97.9° | 180.0° |
| N2 | C7 | C16 | H162 | 22.1° | 60.0° |
| N2 | C7 | C16 | H163 | 142.1° | 60.0° |
| HN2 | N2 | C7 | C8 | 71.1° | 25.1° |
| HN2 | N2 | C7 | C16 | 52.2° | 94.9° |
| HN2 | N2 | C7 | H7 | 172.2° | 145.1° |
| C8 | C7 | C16 | H7 | 116.6° | 120.0° |
| C7 | C8 | O6 | O7 | 180.0° | 179.9° |
| C7 | C8 | O6 | HO6 | 180.0° | 180.0° |
| C8 | C7 | C16 | H161 | 24.6° | 60.0° |
| C8 | C7 | C16 | H162 | 144.6° | 180.0° |
| C8 | C7 | C16 | H163 | 95.4° | 60.0° |
| C16 | C7 | C8 | O6 | 60.8° | 60.0° |
| C16 | C7 | C8 | O7 | 119.2° | 120.0° |
| C7 | C16 | H161 | H162 | 120.0° | 120.0° |
| C7 | C16 | H161 | H163 | 120.1° | 120.1° |
| C7 | C16 | H162 | H163 | 120.0° | 120.0° |
| H7 | C7 | C8 | O6 | 58.9° | 60.0° |
| H7 | C7 | C8 | O7 | 121.1° | 120.0° |
| H7 | C7 | C16 | H161 | 141.2° | 60.0° |
| H7 | C7 | C16 | H162 | 98.8° | 60.0° |
| H7 | C7 | C16 | H163 | 21.2° | 179.9° |
| O7 | C8 | O6 | HO6 | 0.0° | 0.1° |
| H161 | C16 | H162 | H163 | 120.0° | 120.0° |
