D9V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | O1 | sing | 1.44Å | 1.43Å | |
| C7 | C6 | sing | 1.55Å | 1.51Å | |
| O1 | C8 | sing | 1.44Å | 1.42Å | |
| O2 | C8 | sing | 1.46Å | 1.41Å | |
| O2 | C6 | sing | 1.45Å | 1.44Å | |
| C8 | C9 | sing | 1.54Å | 1.56Å | |
| C6 | C5 | sing | 1.54Å | 1.56Å | |
| C1 | C | sing | 1.41Å | 1.42Å | Aromatic |
| C1 | C2 | doub | 1.35Å | 1.34Å | Aromatic |
| C9 | N1 | sing | 1.47Å | 1.53Å | |
| C9 | C10 | sing | 1.53Å | 1.56Å | |
| C5 | N | sing | 1.47Å | 1.50Å | |
| C5 | C10 | sing | 1.53Å | 1.58Å | |
| C4 | C2 | sing | 1.51Å | 1.47Å | |
| C4 | N | sing | 1.47Å | 1.50Å | |
| C | C3 | doub | 1.35Å | 1.33Å | Aromatic |
| C2 | O | sing | 1.34Å | 1.37Å | Aromatic |
| N1 | C11 | sing | 1.47Å | 1.50Å | |
| N1 | C15 | sing | 1.47Å | 1.50Å | |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| C10 | O3 | sing | 1.43Å | 1.42Å | |
| C12 | C13 | sing | 1.53Å | 1.51Å | |
| C3 | O | sing | 1.34Å | 1.37Å | Aromatic |
| C15 | C14 | sing | 1.53Å | 1.51Å | |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| O3 | H1 | sing | 0.97Å | 0.95Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | H21 | sing | 1.09Å | 1.10Å | |
| N | H22 | sing | 1.01Å | 1.00Å | |
| C1 | H24 | sing | 1.08Å | 1.08Å | |
| C3 | H25 | sing | 1.08Å | 1.08Å | |
| C | H26 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C7 | C6 | 103.3° | 104.9° |
| C7 | O1 | C8 | 107.2° | 107.0° |
| O1 | C7 | H7 | 111.0° | 110.4° |
| O1 | C7 | H8 | 111.0° | 110.4° |
| C7 | C6 | O2 | 100.6° | 103.3° |
| C7 | C6 | C5 | 112.0° | 107.7° |
| C7 | C6 | H5 | 111.7° | 112.8° |
| C6 | C7 | H7 | 111.0° | 110.4° |
| C6 | C7 | H8 | 111.0° | 110.3° |
| O1 | C8 | O2 | 106.2° | 106.1° |
| O1 | C8 | C9 | 110.4° | 109.4° |
| O1 | C8 | H9 | 110.8° | 112.4° |
| C8 | O2 | C6 | 101.9° | 101.8° |
| O2 | C8 | C9 | 109.7° | 106.6° |
| O2 | C8 | H9 | 110.9° | 110.6° |
| O2 | C6 | C5 | 108.2° | 107.2° |
| O2 | C6 | H5 | 112.8° | 112.7° |
| C8 | C9 | N1 | 108.8° | 109.5° |
| C8 | C9 | C10 | 106.8° | 108.3° |
| C9 | C8 | H9 | 108.8° | 111.4° |
| C8 | C9 | H10 | 108.8° | 109.6° |
| C6 | C5 | N | 110.8° | 109.6° |
| C6 | C5 | C10 | 108.5° | 108.6° |
| C6 | C5 | H4 | 109.3° | 109.7° |
| C5 | C6 | H5 | 111.0° | 112.6° |
| C | C1 | C2 | 106.8° | 106.8° |
| C1 | C | C3 | 106.7° | 106.9° |
| C | C1 | H24 | 126.6° | 126.6° |
| C1 | C | H26 | 126.6° | 126.6° |
| C1 | C2 | C4 | 133.7° | 125.8° |
| C1 | C2 | O | 109.8° | 108.4° |
| C2 | C1 | H24 | 126.6° | 126.6° |
| N1 | C9 | C10 | 114.4° | 109.9° |
| C9 | N1 | C11 | 114.2° | 110.9° |
| C9 | N1 | C15 | 113.0° | 111.0° |
| N1 | C9 | H10 | 109.1° | 109.5° |
| C9 | C10 | C5 | 108.7° | 109.3° |
| C9 | C10 | O3 | 107.7° | 109.5° |
| C10 | C9 | H10 | 108.7° | 110.0° |
| C9 | C10 | H11 | 111.3° | 109.5° |
| N | C5 | C10 | 109.0° | 109.7° |
| C5 | N | C4 | 114.8° | 111.0° |
| N | C5 | H4 | 110.2° | 109.6° |
| C5 | N | H22 | 108.1° | 111.0° |
| C5 | C10 | O3 | 104.3° | 109.6° |
| C10 | C5 | H4 | 109.0° | 109.6° |
| C5 | C10 | H11 | 111.0° | 109.5° |
| C2 | C4 | N | 108.0° | 109.5° |
| C4 | C2 | O | 116.5° | 125.8° |
| C2 | C4 | H2 | 109.8° | 109.5° |
| C2 | C4 | H3 | 109.8° | 109.5° |
| N | C4 | H2 | 109.8° | 109.5° |
| N | C4 | H3 | 109.8° | 109.5° |
| C4 | N | H22 | 108.1° | 111.0° |
| C | C3 | O | 110.4° | 108.4° |
| C | C3 | H25 | 124.8° | 125.8° |
| C3 | C | H26 | 126.6° | 126.5° |
| C2 | O | C3 | 106.3° | 109.5° |
| C11 | N1 | C15 | 110.1° | 111.2° |
| N1 | C11 | C12 | 110.6° | 109.5° |
| N1 | C11 | H12 | 109.2° | 109.5° |
| N1 | C11 | H13 | 109.2° | 109.5° |
| N1 | C15 | C14 | 111.6° | 109.5° |
| N1 | C15 | H20 | 108.9° | 109.5° |
| N1 | C15 | H21 | 108.9° | 109.5° |
| C11 | C12 | C13 | 111.2° | 109.3° |
| C12 | C11 | H12 | 109.2° | 109.4° |
| C12 | C11 | H13 | 109.2° | 109.5° |
| C11 | C12 | H14 | 109.1° | 109.5° |
| C11 | C12 | H15 | 109.0° | 109.5° |
| C10 | O3 | H1 | 109.5° | 114.0° |
| O3 | C10 | H11 | 113.5° | 109.5° |
| C12 | C13 | C14 | 110.6° | 109.1° |
| C13 | C12 | H14 | 109.0° | 109.5° |
| C13 | C12 | H15 | 109.1° | 109.5° |
| C12 | C13 | H16 | 109.2° | 109.5° |
| C12 | C13 | H17 | 109.2° | 109.5° |
| O | C3 | H25 | 124.8° | 125.8° |
| C15 | C14 | C13 | 111.6° | 109.3° |
| C15 | C14 | H18 | 109.0° | 109.5° |
| C15 | C14 | H19 | 109.0° | 109.5° |
| C14 | C15 | H20 | 108.9° | 109.4° |
| C14 | C15 | H21 | 108.9° | 109.5° |
| C14 | C13 | H16 | 109.2° | 109.5° |
| C14 | C13 | H17 | 109.2° | 109.6° |
| C13 | C14 | H18 | 108.9° | 109.5° |
| C13 | C14 | H19 | 108.9° | 109.5° |
| H2 | C4 | H3 | 109.5° | 109.4° |
| H7 | C7 | H8 | 109.4° | 110.4° |
| H12 | C11 | H13 | 109.5° | 109.5° |
| H14 | C12 | H15 | 109.5° | 109.5° |
| H16 | C13 | H17 | 109.5° | 109.6° |
| H18 | C14 | H19 | 109.4° | 109.5° |
| H20 | C15 | H21 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C7 | C6 | H7 | 119.0° | 118.9° |
| O1 | C7 | C6 | H8 | 119.0° | 118.9° |
| C7 | O1 | C8 | O2 | 18.3° | 26.0° |
| O1 | C7 | C6 | O2 | 33.7° | 23.2° |
| C7 | O1 | C8 | C9 | 100.6° | 88.7° |
| O1 | C7 | C6 | C5 | 81.1° | 90.0° |
| O1 | C7 | C6 | H5 | 153.7° | 145.1° |
| O1 | C7 | H7 | H8 | 122.8° | 122.3° |
| C7 | O1 | C8 | H9 | 138.8° | 147.0° |
| C6 | C7 | O1 | C8 | 10.0° | 1.6° |
| C7 | C6 | O2 | C8 | 44.8° | 38.0° |
| C7 | C6 | O2 | C5 | 117.6° | 113.6° |
| C7 | C6 | O2 | H5 | 119.2° | 122.0° |
| C7 | C6 | C5 | H5 | 125.6° | 124.9° |
| C7 | C6 | C5 | N | 137.4° | 165.5° |
| C7 | C6 | C5 | C10 | 103.0° | 45.8° |
| C7 | C6 | C5 | H4 | 15.7° | 74.0° |
| C6 | C7 | H7 | H8 | 122.8° | 122.2° |
| O1 | C8 | O2 | C9 | 119.3° | 116.6° |
| O1 | C8 | O2 | H9 | 120.5° | 122.1° |
| O1 | C8 | O2 | C6 | 40.2° | 40.6° |
| O1 | C8 | C9 | H9 | 121.8° | 124.9° |
| O1 | C8 | C9 | N1 | 134.7° | 168.7° |
| O1 | C8 | C9 | C10 | 101.3° | 48.8° |
| C8 | O1 | C7 | H7 | 129.0° | 120.5° |
| C8 | O1 | C7 | H8 | 109.0° | 117.2° |
| O1 | C8 | C9 | H10 | 15.9° | 71.2° |
| O2 | C8 | C9 | H9 | 121.4° | 120.7° |
| C8 | O2 | C6 | C5 | 72.8° | 75.5° |
| O2 | C8 | C9 | N1 | 108.5° | 54.3° |
| O2 | C8 | C9 | C10 | 15.4° | 65.6° |
| C8 | O2 | C6 | H5 | 163.9° | 160.0° |
| O2 | C8 | C9 | H10 | 132.7° | 174.4° |
| C6 | O2 | C8 | C9 | 79.1° | 76.0° |
| O2 | C6 | C5 | H5 | 124.3° | 124.5° |
| O2 | C6 | C5 | N | 112.6° | 55.0° |
| O2 | C6 | C5 | C10 | 7.0° | 64.8° |
| O2 | C6 | C5 | H4 | 125.8° | 175.4° |
| O2 | C6 | C7 | H7 | 152.7° | 95.8° |
| O2 | C6 | C7 | H8 | 85.3° | 142.0° |
| C6 | O2 | C8 | H9 | 160.7° | 162.7° |
| C8 | C9 | N1 | C10 | 119.4° | 118.9° |
| C8 | C9 | N1 | H10 | 118.6° | 120.2° |
| C8 | C9 | C10 | H10 | 117.3° | 119.7° |
| C8 | C9 | C10 | C5 | 47.8° | 52.7° |
| C8 | C9 | N1 | C11 | 72.1° | 176.1° |
| C8 | C9 | N1 | C15 | 161.1° | 51.8° |
| C8 | C9 | C10 | O3 | 160.3° | 67.3° |
| C8 | C9 | C10 | H11 | 74.7° | 172.6° |
| C6 | C5 | C10 | C9 | 52.5° | 52.1° |
| C6 | C5 | N | C10 | 119.3° | 119.1° |
| C6 | C5 | N | H4 | 121.1° | 120.5° |
| C6 | C5 | C10 | H4 | 119.0° | 119.9° |
| C6 | C5 | N | C4 | 63.1° | 88.5° |
| C6 | C5 | C10 | O3 | 167.2° | 67.9° |
| C5 | C6 | C7 | H7 | 37.9° | 151.1° |
| C5 | C6 | C7 | H8 | 159.9° | 28.8° |
| C6 | C5 | C10 | H11 | 70.2° | 172.0° |
| C6 | C5 | N | H22 | 57.7° | 35.4° |
| C | C1 | C2 | H24 | 180.0° | 179.9° |
| C | C1 | C2 | C4 | 179.6° | 180.0° |
| C1 | C | C3 | H26 | 180.0° | 179.7° |
| C | C1 | C2 | O | 0.2° | 0.3° |
| C1 | C | C3 | O | 0.1° | 0.0° |
| C1 | C | C3 | H25 | 179.9° | 179.8° |
| C1 | C2 | C4 | O | 179.8° | 179.6° |
| C1 | C2 | C4 | N | 110.4° | 90.3° |
| C2 | C1 | C | C3 | 0.2° | 0.2° |
| C1 | C2 | O | C3 | 0.2° | 0.3° |
| C1 | C2 | C4 | H2 | 129.8° | 29.7° |
| C1 | C2 | C4 | H3 | 9.3° | 149.7° |
| C2 | C1 | C | H26 | 179.8° | 180.0° |
| N1 | C9 | C10 | H10 | 122.3° | 120.7° |
| N1 | C9 | C10 | C5 | 168.3° | 67.0° |
| C9 | N1 | C11 | C15 | 128.3° | 124.1° |
| C9 | N1 | C11 | C12 | 167.9° | 174.1° |
| N1 | C9 | C10 | O3 | 79.3° | 173.0° |
| C9 | N1 | C15 | C14 | 142.7° | 174.2° |
| N1 | C9 | C8 | H9 | 12.9° | 66.4° |
| N1 | C9 | C10 | H11 | 45.7° | 52.9° |
| C9 | N1 | C11 | H12 | 71.9° | 65.9° |
| C9 | N1 | C11 | H13 | 47.8° | 54.1° |
| C9 | N1 | C15 | H20 | 97.0° | 54.2° |
| C9 | N1 | C15 | H21 | 22.4° | 65.8° |
| C9 | C10 | C5 | N | 173.2° | 67.7° |
| C9 | C10 | C5 | O3 | 114.7° | 120.0° |
| C9 | C10 | C5 | H11 | 122.7° | 119.9° |
| C10 | C9 | N1 | C11 | 47.3° | 65.1° |
| C10 | C9 | N1 | C15 | 79.6° | 170.7° |
| C9 | C10 | O3 | H11 | 123.6° | 120.1° |
| C9 | C10 | O3 | H1 | 180.0° | 179.8° |
| C9 | C10 | C5 | H4 | 66.5° | 171.9° |
| C10 | C9 | C8 | H9 | 136.9° | 173.7° |
| N | C5 | C10 | H4 | 120.3° | 120.4° |
| C5 | N | C4 | C2 | 63.9° | 180.0° |
| C5 | N | C4 | H22 | 120.8° | 124.0° |
| N | C5 | C10 | O3 | 72.1° | 172.3° |
| C5 | N | C4 | H2 | 176.3° | 60.0° |
| C5 | N | C4 | H3 | 55.9° | 60.0° |
| N | C5 | C6 | H5 | 11.8° | 69.5° |
| N | C5 | C10 | H11 | 50.5° | 52.2° |
| C10 | C5 | N | C4 | 177.7° | 152.4° |
| C5 | C10 | O3 | H11 | 121.0° | 120.1° |
| C5 | C10 | O3 | H1 | 64.6° | 60.0° |
| C10 | C5 | C6 | H5 | 131.3° | 170.7° |
| C5 | C10 | C9 | H10 | 69.4° | 172.4° |
| C10 | C5 | N | H22 | 61.5° | 83.7° |
| C2 | C4 | N | H2 | 119.8° | 120.0° |
| C2 | C4 | N | H3 | 119.8° | 120.0° |
| C4 | C2 | O | C3 | 179.7° | 180.0° |
| C2 | C4 | H2 | H3 | 120.6° | 120.0° |
| C2 | C4 | N | H22 | 175.3° | 56.0° |
| C4 | C2 | C1 | H24 | 0.4° | 0.1° |
| N | C4 | C2 | O | 69.7° | 90.0° |
| N | C4 | H2 | H3 | 120.7° | 120.0° |
| C4 | N | C5 | H4 | 58.1° | 32.0° |
| C | C3 | O | C2 | 0.1° | 0.2° |
| C | C3 | O | H25 | 180.0° | 179.8° |
| C3 | C | C1 | H24 | 179.8° | 179.9° |
| O | C2 | C4 | H2 | 50.1° | 149.9° |
| O | C2 | C4 | H3 | 170.5° | 30.0° |
| O | C2 | C1 | H24 | 179.8° | 179.8° |
| C2 | O | C3 | H25 | 179.9° | 179.9° |
| N1 | C11 | C12 | H12 | 120.2° | 120.0° |
| N1 | C11 | C12 | H13 | 120.2° | 120.1° |
| N1 | C11 | C12 | C13 | 50.2° | 59.2° |
| C11 | N1 | C15 | C14 | 13.7° | 61.8° |
| C11 | N1 | C9 | H10 | 169.3° | 55.9° |
| N1 | C11 | H12 | H13 | 119.5° | 120.1° |
| N1 | C11 | C12 | H14 | 170.5° | 179.1° |
| N1 | C11 | C12 | H15 | 70.0° | 60.8° |
| C11 | N1 | C15 | H20 | 134.0° | 178.2° |
| C11 | N1 | C15 | H21 | 106.6° | 58.3° |
| C15 | N1 | C11 | C12 | 63.7° | 61.7° |
| N1 | C15 | C14 | H20 | 120.3° | 120.0° |
| N1 | C15 | C14 | H21 | 120.3° | 120.1° |
| N1 | C15 | C14 | C13 | 46.6° | 59.2° |
| C15 | N1 | C9 | H10 | 42.5° | 68.4° |
| C15 | N1 | C11 | H12 | 56.4° | 58.2° |
| C15 | N1 | C11 | H13 | 176.1° | 178.2° |
| N1 | C15 | C14 | H18 | 166.9° | 179.1° |
| N1 | C15 | C14 | H19 | 73.7° | 60.8° |
| N1 | C15 | H20 | H21 | 119.0° | 120.0° |
| C11 | C12 | C13 | H14 | 120.3° | 119.9° |
| C11 | C12 | C13 | H15 | 120.2° | 120.0° |
| C11 | C12 | C13 | C14 | 10.1° | 57.7° |
| C12 | C11 | H12 | H13 | 119.5° | 119.9° |
| C11 | C12 | H14 | H15 | 119.2° | 120.1° |
| C11 | C12 | C13 | H16 | 130.3° | 62.2° |
| C11 | C12 | C13 | H17 | 110.0° | 177.6° |
| O3 | C10 | C5 | H4 | 48.2° | 51.9° |
| O3 | C10 | C9 | H10 | 43.0° | 52.3° |
| C12 | C13 | C14 | C15 | 59.8° | 57.7° |
| C12 | C13 | C14 | H16 | 120.2° | 119.9° |
| C12 | C13 | C14 | H17 | 120.2° | 119.9° |
| C13 | C12 | C11 | H12 | 70.0° | 60.8° |
| C13 | C12 | C11 | H13 | 170.4° | 179.2° |
| C13 | C12 | H14 | H15 | 119.2° | 120.1° |
| C12 | C13 | H16 | H17 | 119.5° | 120.1° |
| C12 | C13 | C14 | H18 | 179.8° | 177.6° |
| C12 | C13 | C14 | H19 | 60.5° | 62.3° |
| O | C3 | C | H26 | 180.0° | 179.8° |
| C15 | C14 | C13 | H18 | 120.3° | 119.9° |
| C15 | C14 | C13 | H19 | 120.3° | 120.0° |
| C15 | C14 | C13 | H16 | 180.0° | 62.2° |
| C15 | C14 | C13 | H17 | 60.3° | 177.5° |
| C15 | C14 | H18 | H19 | 119.0° | 120.1° |
| C14 | C15 | H20 | H21 | 119.0° | 120.0° |
| C14 | C13 | C12 | H14 | 110.1° | 177.6° |
| C14 | C13 | C12 | H15 | 130.4° | 62.3° |
| C14 | C13 | H16 | H17 | 119.5° | 120.2° |
| C13 | C14 | H18 | H19 | 119.0° | 120.1° |
| C13 | C14 | C15 | H20 | 73.7° | 179.2° |
| C13 | C14 | C15 | H21 | 166.9° | 60.8° |
| H1 | O3 | C10 | H11 | 56.3° | 60.1° |
| H2 | C4 | N | H22 | 55.5° | 176.1° |
| H3 | C4 | N | H22 | 64.9° | 63.9° |
| H4 | C5 | C6 | H5 | 109.9° | 50.9° |
| H4 | C5 | C10 | H11 | 170.8° | 68.2° |
| H4 | C5 | N | H22 | 178.9° | 155.9° |
| H5 | C6 | C7 | H7 | 87.3° | 26.2° |
| H5 | C6 | C7 | H8 | 34.6° | 96.0° |
| H9 | C8 | C9 | H10 | 105.9° | 53.7° |
| H10 | C9 | C10 | H11 | 168.0° | 67.7° |
| H12 | C11 | C12 | H14 | 50.3° | 59.1° |
| H12 | C11 | C12 | H15 | 169.8° | 179.2° |
| H13 | C11 | C12 | H14 | 69.3° | 60.9° |
| H13 | C11 | C12 | H15 | 50.2° | 59.2° |
| H14 | C12 | C13 | H16 | 10.0° | 57.7° |
| H14 | C12 | C13 | H17 | 129.7° | 62.5° |
| H15 | C12 | C13 | H16 | 109.5° | 177.8° |
| H15 | C12 | C13 | H17 | 10.2° | 57.6° |
| H16 | C13 | C14 | H18 | 59.6° | 57.7° |
| H16 | C13 | C14 | H19 | 59.7° | 177.8° |
| H17 | C13 | C14 | H18 | 60.0° | 62.5° |
| H17 | C13 | C14 | H19 | 179.3° | 57.6° |
| H18 | C14 | C15 | H20 | 46.6° | 60.9° |
| H18 | C14 | C15 | H21 | 72.8° | 59.1° |
| H19 | C14 | C15 | H20 | 166.0° | 59.2° |
| H19 | C14 | C15 | H21 | 46.6° | 179.2° |
| H24 | C1 | C | H26 | 0.2° | 0.1° |
| H25 | C3 | C | H26 | 0.0° | 0.0° |
