D9D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | O4 | sing | 1.43Å | 1.42Å | |
| C12 | C11 | sing | 1.53Å | 1.51Å | |
| O4 | C13 | sing | 1.43Å | 1.42Å | |
| C11 | N1 | sing | 1.47Å | 1.50Å | |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| O2 | C8 | sing | 1.45Å | 1.42Å | |
| O2 | C6 | sing | 1.45Å | 1.44Å | |
| N1 | C14 | sing | 1.47Å | 1.50Å | |
| N1 | C9 | sing | 1.47Å | 1.54Å | |
| O5 | C15 | sing | 1.43Å | 1.42Å | |
| C8 | C9 | sing | 1.54Å | 1.55Å | |
| C8 | O1 | sing | 1.44Å | 1.42Å | |
| C10 | C9 | sing | 1.53Å | 1.56Å | |
| C10 | C5 | sing | 1.53Å | 1.58Å | |
| C10 | O3 | sing | 1.43Å | 1.43Å | |
| C6 | C5 | sing | 1.54Å | 1.57Å | |
| C6 | C7 | sing | 1.55Å | 1.52Å | |
| N | C5 | sing | 1.47Å | 1.50Å | |
| N | C4 | sing | 1.47Å | 1.50Å | |
| C15 | C2 | sing | 1.51Å | 1.49Å | |
| O1 | C7 | sing | 1.44Å | 1.44Å | |
| O | C2 | sing | 1.34Å | 1.38Å | Aromatic |
| O | C3 | sing | 1.34Å | 1.38Å | Aromatic |
| C2 | C1 | doub | 1.35Å | 1.34Å | Aromatic |
| C4 | C3 | sing | 1.51Å | 1.47Å | |
| C3 | C | doub | 1.35Å | 1.34Å | Aromatic |
| C1 | C | sing | 1.41Å | 1.41Å | Aromatic |
| 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 | |
| O5 | H11 | sing | 0.97Å | 0.95Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | H21 | sing | 1.09Å | 1.10Å | |
| C15 | H22 | sing | 1.09Å | 1.10Å | |
| C1 | H23 | sing | 1.08Å | 1.08Å | |
| C | H24 | sing | 1.08Å | 1.08Å | |
| N | H25 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C12 | C11 | 111.4° | 109.2° |
| C12 | O4 | C13 | 109.7° | 113.7° |
| O4 | C12 | H15 | 109.0° | 109.5° |
| O4 | C12 | H16 | 109.0° | 109.5° |
| C12 | C11 | N1 | 109.9° | 109.3° |
| C12 | C11 | H13 | 109.4° | 109.5° |
| C12 | C11 | H14 | 109.4° | 109.6° |
| C11 | C12 | H15 | 109.0° | 109.5° |
| C11 | C12 | H16 | 109.0° | 109.6° |
| O4 | C13 | C14 | 111.4° | 109.3° |
| O4 | C13 | H17 | 109.0° | 109.5° |
| O4 | C13 | H18 | 109.0° | 109.4° |
| C11 | N1 | C14 | 109.9° | 110.7° |
| C11 | N1 | C9 | 112.3° | 111.0° |
| N1 | C11 | H13 | 109.4° | 109.5° |
| N1 | C11 | H14 | 109.4° | 109.5° |
| C13 | C14 | N1 | 110.0° | 109.3° |
| C14 | C13 | H17 | 109.0° | 109.5° |
| C14 | C13 | H18 | 109.0° | 109.5° |
| C13 | C14 | H19 | 109.3° | 109.5° |
| C13 | C14 | H20 | 109.3° | 109.5° |
| C8 | O2 | C6 | 102.4° | 102.7° |
| O2 | C8 | C9 | 109.6° | 107.5° |
| O2 | C8 | O1 | 106.1° | 105.9° |
| O2 | C8 | H9 | 110.6° | 112.1° |
| O2 | C6 | C5 | 108.8° | 107.2° |
| O2 | C6 | C7 | 100.6° | 102.6° |
| O2 | C6 | H5 | 112.7° | 113.4° |
| C14 | N1 | C9 | 111.6° | 111.0° |
| N1 | C14 | H19 | 109.4° | 109.5° |
| N1 | C14 | H20 | 109.3° | 109.5° |
| N1 | C9 | C8 | 111.6° | 109.6° |
| N1 | C9 | C10 | 112.8° | 109.6° |
| N1 | C9 | H10 | 108.4° | 109.6° |
| O5 | C15 | C2 | 111.3° | 109.5° |
| C15 | O5 | H11 | 109.5° | 114.0° |
| O5 | C15 | H21 | 109.0° | 109.4° |
| O5 | C15 | H22 | 109.0° | 109.5° |
| C9 | C8 | O1 | 111.0° | 108.2° |
| C8 | C9 | C10 | 107.4° | 108.9° |
| C9 | C8 | H9 | 108.8° | 111.4° |
| C8 | C9 | H10 | 108.3° | 109.5° |
| C8 | O1 | C7 | 107.2° | 107.0° |
| O1 | C8 | H9 | 110.6° | 111.4° |
| C9 | C10 | C5 | 112.7° | 109.3° |
| C9 | C10 | O3 | 106.5° | 109.5° |
| C10 | C9 | H10 | 108.1° | 109.7° |
| C9 | C10 | H12 | 110.8° | 109.6° |
| C5 | C10 | O3 | 103.2° | 109.5° |
| C10 | C5 | C6 | 108.4° | 108.5° |
| C10 | C5 | N | 112.2° | 109.8° |
| C10 | C5 | H4 | 107.5° | 109.6° |
| C5 | C10 | H12 | 110.5° | 109.5° |
| C10 | O3 | H1 | 109.5° | 114.1° |
| O3 | C10 | H12 | 112.9° | 109.5° |
| C5 | C6 | C7 | 112.0° | 107.7° |
| C6 | C5 | N | 112.4° | 109.6° |
| C6 | C5 | H4 | 107.6° | 109.6° |
| C5 | C6 | H5 | 110.8° | 112.6° |
| C6 | C7 | O1 | 103.5° | 104.9° |
| C7 | C6 | H5 | 111.5° | 112.7° |
| C6 | C7 | H7 | 110.9° | 110.3° |
| C6 | C7 | H8 | 110.9° | 110.4° |
| C5 | N | C4 | 115.3° | 111.0° |
| N | C5 | H4 | 108.6° | 109.6° |
| C5 | N | H25 | 108.0° | 111.0° |
| N | C4 | C3 | 110.5° | 109.5° |
| N | C4 | H2 | 109.2° | 109.4° |
| N | C4 | H3 | 109.2° | 109.5° |
| C4 | N | H25 | 108.0° | 111.0° |
| C15 | C2 | O | 117.7° | 125.8° |
| C15 | C2 | C1 | 132.9° | 125.8° |
| C2 | C15 | H21 | 109.0° | 109.5° |
| C2 | C15 | H22 | 109.0° | 109.4° |
| O1 | C7 | H7 | 110.9° | 110.3° |
| O1 | C7 | H8 | 110.9° | 110.5° |
| C2 | O | C3 | 106.4° | 109.5° |
| O | C2 | C1 | 109.4° | 108.4° |
| O | C3 | C4 | 117.2° | 125.8° |
| O | C3 | C | 109.3° | 108.5° |
| C2 | C1 | C | 107.3° | 106.8° |
| C2 | C1 | H23 | 126.4° | 126.6° |
| C4 | C3 | C | 133.4° | 125.7° |
| C3 | C4 | H2 | 109.2° | 109.4° |
| C3 | C4 | H3 | 109.2° | 109.5° |
| C3 | C | C1 | 107.5° | 106.8° |
| C3 | C | H24 | 126.2° | 126.6° |
| C | C1 | H23 | 126.3° | 126.5° |
| C1 | C | H24 | 126.2° | 126.6° |
| H2 | C4 | H3 | 109.5° | 109.5° |
| H7 | C7 | H8 | 109.5° | 110.3° |
| H13 | C11 | H14 | 109.5° | 109.6° |
| H15 | C12 | H16 | 109.4° | 109.6° |
| H17 | C13 | H18 | 109.4° | 109.6° |
| H19 | C14 | H20 | 109.5° | 109.5° |
| H21 | C15 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C12 | C11 | H15 | 120.3° | 119.9° |
| O4 | C12 | C11 | H16 | 120.3° | 119.9° |
| O4 | C12 | C11 | N1 | 58.2° | 56.9° |
| C12 | O4 | C13 | C14 | 62.0° | 58.7° |
| O4 | C12 | C11 | H13 | 61.9° | 176.8° |
| O4 | C12 | C11 | H14 | 178.2° | 63.0° |
| O4 | C12 | H15 | H16 | 119.1° | 120.1° |
| C12 | O4 | C13 | H17 | 58.3° | 61.3° |
| C12 | O4 | C13 | H18 | 177.7° | 178.6° |
| C11 | C12 | O4 | C13 | 62.2° | 58.7° |
| C12 | C11 | N1 | H13 | 120.1° | 119.8° |
| C12 | C11 | N1 | H14 | 120.1° | 120.0° |
| C12 | C11 | N1 | C14 | 53.0° | 58.7° |
| C12 | C11 | N1 | C9 | 177.8° | 177.6° |
| C12 | C11 | H13 | H14 | 119.8° | 120.2° |
| C11 | C12 | H15 | H16 | 119.1° | 120.2° |
| O4 | C13 | C14 | H17 | 120.3° | 119.9° |
| O4 | C13 | C14 | H18 | 120.3° | 119.9° |
| O4 | C13 | C14 | N1 | 57.6° | 56.9° |
| C13 | O4 | C12 | H15 | 177.5° | 178.6° |
| C13 | O4 | C12 | H16 | 58.1° | 61.3° |
| O4 | C13 | H17 | H18 | 119.1° | 120.0° |
| O4 | C13 | C14 | H19 | 177.7° | 63.1° |
| O4 | C13 | C14 | H20 | 62.4° | 176.8° |
| C11 | N1 | C14 | C13 | 52.8° | 58.6° |
| C11 | N1 | C14 | C9 | 125.2° | 123.8° |
| C11 | N1 | C9 | C8 | 49.4° | 51.5° |
| C11 | N1 | C9 | C10 | 71.6° | 170.9° |
| C11 | N1 | C9 | H10 | 168.7° | 68.7° |
| N1 | C11 | H13 | H14 | 119.8° | 120.1° |
| N1 | C11 | C12 | H15 | 178.5° | 176.8° |
| N1 | C11 | C12 | H16 | 62.1° | 63.0° |
| C11 | N1 | C14 | H19 | 172.8° | 61.4° |
| C11 | N1 | C14 | H20 | 67.3° | 178.5° |
| C13 | C14 | N1 | H19 | 120.1° | 120.0° |
| C13 | C14 | N1 | H20 | 120.1° | 119.9° |
| C13 | C14 | N1 | C9 | 178.0° | 177.6° |
| C14 | C13 | H17 | H18 | 119.1° | 120.2° |
| C13 | C14 | H19 | H20 | 119.8° | 120.0° |
| O2 | C8 | C9 | N1 | 104.0° | 55.9° |
| O2 | C8 | C9 | O1 | 117.0° | 113.9° |
| O2 | C8 | C9 | H9 | 121.1° | 123.2° |
| O2 | C8 | O1 | H9 | 120.1° | 122.1° |
| O2 | C8 | C9 | C10 | 20.1° | 63.9° |
| C8 | O2 | C6 | C5 | 73.6° | 75.2° |
| C8 | O2 | C6 | C7 | 44.2° | 38.2° |
| O2 | C8 | O1 | C7 | 17.6° | 26.1° |
| C8 | O2 | C6 | H5 | 163.1° | 160.0° |
| O2 | C8 | C9 | H10 | 136.7° | 176.1° |
| C6 | O2 | C8 | C9 | 80.5° | 74.7° |
| C6 | O2 | C8 | O1 | 39.5° | 40.8° |
| O2 | C6 | C5 | C10 | 10.5° | 64.8° |
| O2 | C6 | C5 | C7 | 110.3° | 109.8° |
| O2 | C6 | C5 | H5 | 124.5° | 125.3° |
| O2 | C6 | C7 | H5 | 119.8° | 122.3° |
| O2 | C6 | C5 | N | 114.1° | 55.1° |
| O2 | C6 | C7 | O1 | 33.4° | 22.8° |
| O2 | C6 | C5 | H4 | 126.5° | 175.5° |
| O2 | C6 | C7 | H7 | 85.6° | 96.0° |
| O2 | C6 | C7 | H8 | 152.5° | 141.8° |
| C6 | O2 | C8 | H9 | 159.6° | 162.5° |
| C14 | N1 | C9 | C8 | 74.4° | 175.1° |
| C14 | N1 | C9 | C10 | 164.5° | 65.5° |
| C14 | N1 | C9 | H10 | 44.8° | 54.9° |
| C14 | N1 | C11 | H13 | 67.1° | 178.5° |
| C14 | N1 | C11 | H14 | 173.0° | 61.3° |
| N1 | C14 | C13 | H17 | 62.7° | 63.0° |
| N1 | C14 | C13 | H18 | 177.9° | 176.8° |
| N1 | C14 | H19 | H20 | 119.8° | 120.1° |
| N1 | C9 | C8 | C10 | 124.1° | 119.8° |
| N1 | C9 | C8 | H10 | 119.3° | 120.2° |
| N1 | C9 | C8 | O1 | 139.0° | 169.8° |
| N1 | C9 | C10 | H10 | 119.9° | 120.4° |
| N1 | C9 | C10 | C5 | 164.6° | 68.3° |
| N1 | C9 | C10 | O3 | 82.9° | 171.8° |
| N1 | C9 | C8 | H9 | 17.1° | 67.3° |
| N1 | C9 | C10 | H12 | 40.2° | 51.7° |
| C9 | N1 | C11 | H13 | 57.7° | 57.7° |
| C9 | N1 | C11 | H14 | 62.1° | 62.4° |
| C9 | N1 | C14 | H19 | 61.9° | 62.4° |
| C9 | N1 | C14 | H20 | 57.9° | 57.7° |
| O5 | C15 | C2 | H21 | 120.3° | 120.0° |
| O5 | C15 | C2 | H22 | 120.3° | 120.0° |
| O5 | C15 | C2 | O | 55.9° | 90.3° |
| O5 | C15 | C2 | C1 | 125.1° | 90.0° |
| O5 | C15 | H21 | H22 | 119.1° | 120.0° |
| C9 | C8 | O1 | H9 | 120.9° | 122.8° |
| C8 | C9 | C10 | H10 | 116.7° | 119.9° |
| C8 | C9 | C10 | C5 | 41.3° | 51.5° |
| C8 | C9 | C10 | O3 | 153.7° | 68.4° |
| C9 | C8 | O1 | C7 | 101.5° | 88.9° |
| C8 | C9 | C10 | H12 | 83.1° | 171.5° |
| O1 | C8 | C9 | C10 | 96.9° | 50.1° |
| C8 | O1 | C7 | C6 | 10.2° | 1.7° |
| C8 | O1 | C7 | H7 | 108.8° | 120.6° |
| C8 | O1 | C7 | H8 | 129.3° | 117.2° |
| O1 | C8 | C9 | H10 | 19.7° | 69.9° |
| C9 | C10 | C5 | O3 | 114.4° | 119.9° |
| C9 | C10 | C5 | H12 | 124.5° | 120.0° |
| C9 | C10 | O3 | H12 | 121.8° | 120.1° |
| C9 | C10 | C5 | C6 | 46.1° | 52.0° |
| C9 | C10 | C5 | N | 170.8° | 67.8° |
| C9 | C10 | O3 | H1 | 180.0° | 180.0° |
| C9 | C10 | C5 | H4 | 69.9° | 171.7° |
| C10 | C9 | C8 | H9 | 141.2° | 172.9° |
| C5 | C10 | O3 | H12 | 119.4° | 120.0° |
| C10 | C5 | C6 | N | 124.5° | 119.9° |
| C10 | C5 | C6 | H4 | 116.0° | 119.7° |
| C10 | C5 | C6 | C7 | 99.9° | 45.0° |
| C10 | C5 | N | H4 | 118.7° | 120.5° |
| C10 | C5 | N | C4 | 147.6° | 153.3° |
| C5 | C10 | O3 | H1 | 61.2° | 60.1° |
| C10 | C5 | C6 | H5 | 134.9° | 169.9° |
| C5 | C10 | C9 | H10 | 75.4° | 171.4° |
| C10 | C5 | N | H25 | 91.5° | 82.7° |
| O3 | C10 | C5 | C6 | 160.5° | 68.0° |
| O3 | C10 | C5 | N | 74.8° | 172.2° |
| O3 | C10 | C5 | H4 | 44.5° | 51.7° |
| O3 | C10 | C9 | H10 | 37.0° | 51.4° |
| C5 | C6 | C7 | H5 | 124.8° | 124.8° |
| C6 | C5 | N | H4 | 118.9° | 120.4° |
| C6 | C5 | N | C4 | 90.0° | 87.6° |
| C5 | C6 | C7 | O1 | 82.0° | 90.1° |
| C5 | C6 | C7 | H7 | 159.0° | 151.1° |
| C5 | C6 | C7 | H8 | 37.1° | 28.9° |
| C6 | C5 | C10 | H12 | 78.4° | 172.0° |
| C6 | C5 | N | H25 | 30.8° | 36.4° |
| C7 | C6 | C5 | N | 135.6° | 165.0° |
| C6 | C7 | O1 | H7 | 119.0° | 118.8° |
| C6 | C7 | O1 | H8 | 119.0° | 118.9° |
| C7 | C6 | C5 | H4 | 16.1° | 74.7° |
| C6 | C7 | H7 | H8 | 122.7° | 122.2° |
| C5 | N | C4 | H25 | 120.8° | 124.0° |
| C5 | N | C4 | C3 | 57.8° | 180.0° |
| C5 | N | C4 | H2 | 177.9° | 60.1° |
| C5 | N | C4 | H3 | 62.4° | 60.0° |
| N | C5 | C6 | H5 | 10.4° | 70.2° |
| N | C5 | C10 | H12 | 46.2° | 52.2° |
| N | C4 | C3 | O | 74.3° | 89.9° |
| N | C4 | C3 | H2 | 120.1° | 119.9° |
| N | C4 | C3 | H3 | 120.1° | 120.1° |
| N | C4 | C3 | C | 104.3° | 89.9° |
| N | C4 | H2 | H3 | 119.5° | 120.1° |
| C4 | N | C5 | H4 | 29.0° | 32.8° |
| C15 | C2 | O | C1 | 179.2° | 179.8° |
| C15 | C2 | O | C3 | 178.9° | 180.0° |
| C15 | C2 | C1 | C | 178.9° | 180.0° |
| C2 | C15 | O5 | H11 | 180.0° | 180.0° |
| C2 | C15 | H21 | H22 | 119.1° | 120.0° |
| C15 | C2 | C1 | H23 | 1.1° | 0.0° |
| O1 | C7 | C6 | H5 | 153.2° | 145.1° |
| O1 | C7 | H7 | H8 | 122.8° | 122.3° |
| C7 | O1 | C8 | H9 | 137.6° | 148.2° |
| C2 | O | C3 | C4 | 179.3° | 180.0° |
| C2 | O | C3 | C | 0.4° | 0.2° |
| O | C2 | C1 | C | 0.1° | 0.2° |
| O | C2 | C15 | H21 | 176.2° | 149.7° |
| O | C2 | C15 | H22 | 64.3° | 29.7° |
| O | C2 | C1 | H23 | 179.9° | 179.8° |
| C3 | O | C2 | C1 | 0.3° | 0.3° |
| O | C3 | C4 | C | 178.7° | 179.8° |
| O | C3 | C | C1 | 0.3° | 0.0° |
| O | C3 | C4 | H2 | 45.8° | 30.0° |
| O | C3 | C4 | H3 | 165.6° | 150.0° |
| O | C3 | C | H24 | 179.7° | 179.9° |
| C2 | C1 | C | C3 | 0.1° | 0.1° |
| C2 | C1 | C | H23 | 180.0° | 180.0° |
| C1 | C2 | C15 | H21 | 4.8° | 30.0° |
| C1 | C2 | C15 | H22 | 114.6° | 150.0° |
| C2 | C1 | C | H24 | 179.9° | 180.0° |
| C4 | C3 | C | C1 | 179.0° | 179.8° |
| C3 | C4 | H2 | H3 | 119.6° | 120.0° |
| C4 | C3 | C | H24 | 1.0° | 0.1° |
| C3 | C4 | N | H25 | 63.1° | 56.0° |
| C3 | C | C1 | H24 | 180.0° | 179.9° |
| C | C3 | C4 | H2 | 135.5° | 150.2° |
| C | C3 | C4 | H3 | 15.8° | 30.2° |
| C3 | C | C1 | H23 | 179.9° | 179.9° |
| H1 | O3 | C10 | H12 | 58.2° | 59.9° |
| H2 | C4 | N | H25 | 57.0° | 63.9° |
| H3 | C4 | N | H25 | 176.8° | 176.0° |
| H4 | C5 | C6 | H5 | 109.1° | 50.2° |
| H4 | C5 | C10 | H12 | 165.5° | 68.3° |
| H4 | C5 | N | H25 | 149.8° | 156.8° |
| H5 | C6 | C7 | H7 | 34.2° | 26.3° |
| H5 | C6 | C7 | H8 | 87.7° | 95.9° |
| H9 | C8 | C9 | H10 | 102.2° | 52.9° |
| H10 | C9 | C10 | H12 | 160.1° | 68.6° |
| H11 | O5 | C15 | H21 | 59.7° | 60.0° |
| H11 | O5 | C15 | H22 | 59.8° | 60.0° |
| H13 | C11 | C12 | H15 | 58.4° | 63.4° |
| H13 | C11 | C12 | H16 | 177.8° | 56.8° |
| H14 | C11 | C12 | H15 | 61.5° | 56.8° |
| H14 | C11 | C12 | H16 | 57.9° | 177.0° |
| H17 | C13 | C14 | H19 | 57.4° | 176.9° |
| H17 | C13 | C14 | H20 | 177.3° | 56.9° |
| H18 | C13 | C14 | H19 | 62.0° | 56.7° |
| H18 | C13 | C14 | H20 | 57.9° | 63.3° |
| H23 | C1 | C | H24 | 0.1° | 0.0° |
