HD9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O02 | C01 | sing | 1.43Å | 1.40Å | |
| O02 | C03 | sing | 1.35Å | 1.42Å | |
| N21 | C05 | sing | 1.39Å | 1.47Å | |
| N04 | C03 | doub | 1.33Å | 1.31Å | Aromatic |
| N04 | C05 | sing | 1.33Å | 1.36Å | Aromatic |
| C03 | C08 | sing | 1.40Å | 1.44Å | Aromatic |
| C05 | N06 | doub | 1.32Å | 1.31Å | Aromatic |
| N06 | C07 | sing | 1.33Å | 1.37Å | Aromatic |
| C08 | C07 | doub | 1.41Å | 1.39Å | Aromatic |
| C08 | N09 | sing | 1.36Å | 1.34Å | Aromatic |
| C07 | N11 | sing | 1.37Å | 1.36Å | Aromatic |
| N09 | C10 | doub | 1.30Å | 1.38Å | Aromatic |
| O18 | C17 | sing | 1.43Å | 1.43Å | |
| C17 | C15 | sing | 1.53Å | 1.58Å | |
| N11 | C10 | sing | 1.36Å | 1.32Å | Aromatic |
| N11 | C12 | sing | 1.46Å | 1.41Å | |
| O16 | C15 | sing | 1.44Å | 1.30Å | |
| O16 | C12 | sing | 1.44Å | 1.64Å | |
| C13 | C12 | sing | 1.55Å | 1.30Å | |
| C13 | C14 | sing | 1.55Å | 1.54Å | |
| C13 | O20 | sing | 1.43Å | 1.50Å | |
| C15 | C14 | sing | 1.54Å | 1.56Å | |
| C14 | O19 | sing | 1.43Å | 1.31Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| N21 | H11 | sing | 0.97Å | 1.00Å | |
| N21 | H12 | sing | 0.97Å | 1.00Å | |
| O18 | H13 | sing | 0.97Å | 0.95Å | |
| O19 | H14 | sing | 0.97Å | 0.95Å | |
| O20 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | O02 | C03 | 114.8° | 117.1° |
| O02 | C01 | H1 | 109.5° | 109.4° |
| O02 | C01 | H2 | 109.5° | 109.5° |
| O02 | C01 | H3 | 109.5° | 109.5° |
| O02 | C03 | N04 | 115.0° | 120.6° |
| O02 | C03 | C08 | 124.3° | 120.8° |
| N21 | C05 | N04 | 119.0° | 118.9° |
| N21 | C05 | N06 | 120.3° | 118.8° |
| C05 | N21 | H11 | 109.5° | 120.1° |
| C05 | N21 | H12 | 109.4° | 119.9° |
| C03 | N04 | C05 | 120.8° | 121.1° |
| N04 | C03 | C08 | 120.6° | 118.6° |
| N04 | C05 | N06 | 120.8° | 122.3° |
| C03 | C08 | C07 | 116.6° | 118.3° |
| C03 | C08 | N09 | 138.0° | 134.6° |
| C05 | N06 | C07 | 122.3° | 120.5° |
| N06 | C07 | C08 | 118.9° | 119.2° |
| N06 | C07 | N11 | 132.7° | 134.8° |
| C07 | C08 | N09 | 105.4° | 107.1° |
| C08 | C07 | N11 | 108.3° | 106.0° |
| C08 | N09 | C10 | 109.9° | 109.5° |
| C07 | N11 | C10 | 108.6° | 107.5° |
| C07 | N11 | C12 | 125.2° | 126.3° |
| N09 | C10 | N11 | 107.7° | 110.0° |
| N09 | C10 | H4 | 126.2° | 125.0° |
| O18 | C17 | C15 | 109.1° | 109.5° |
| O18 | C17 | H9 | 109.6° | 109.5° |
| O18 | C17 | H10 | 109.6° | 109.5° |
| C17 | O18 | H13 | 109.5° | 114.0° |
| C17 | C15 | O16 | 110.7° | 110.0° |
| C17 | C15 | C14 | 109.6° | 109.9° |
| C17 | C15 | H8 | 108.9° | 109.8° |
| C15 | C17 | H9 | 109.6° | 109.5° |
| C15 | C17 | H10 | 109.6° | 109.4° |
| C10 | N11 | C12 | 126.1° | 126.3° |
| N11 | C10 | H4 | 126.1° | 125.0° |
| N11 | C12 | O16 | 109.5° | 110.7° |
| N11 | C12 | C13 | 109.8° | 110.6° |
| N11 | C12 | H5 | 111.2° | 110.5° |
| C15 | O16 | C12 | 107.3° | 106.9° |
| O16 | C15 | C14 | 105.2° | 107.3° |
| O16 | C15 | H8 | 113.2° | 109.9° |
| O16 | C12 | C13 | 105.1° | 103.5° |
| O16 | C12 | H5 | 108.0° | 110.6° |
| C12 | C13 | C14 | 101.7° | 102.1° |
| C12 | C13 | O20 | 110.3° | 110.9° |
| C13 | C12 | H5 | 113.0° | 110.6° |
| C12 | C13 | H6 | 113.6° | 110.9° |
| C14 | C13 | O20 | 110.9° | 110.9° |
| C13 | C14 | C15 | 101.9° | 104.2° |
| C13 | C14 | O19 | 110.0° | 110.5° |
| C14 | C13 | H6 | 109.8° | 110.9° |
| C13 | C14 | H7 | 110.3° | 110.5° |
| O20 | C13 | H6 | 110.3° | 110.9° |
| C13 | O20 | H15 | 109.5° | 114.0° |
| C15 | C14 | O19 | 110.0° | 110.5° |
| C15 | C14 | H7 | 110.0° | 110.6° |
| C14 | C15 | H8 | 109.1° | 109.9° |
| O19 | C14 | H7 | 114.0° | 110.4° |
| C14 | O19 | H14 | 109.5° | 114.0° |
| H1 | C01 | H2 | 109.5° | 109.4° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.4° | 109.5° |
| H9 | C17 | H10 | 109.5° | 109.5° |
| H11 | N21 | H12 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | O02 | C03 | N04 | 159.8° | 0.3° |
| C01 | O02 | C03 | C08 | 20.9° | 180.0° |
| O02 | C01 | H1 | H2 | 120.0° | 120.0° |
| O02 | C01 | H1 | H3 | 120.0° | 120.0° |
| O02 | C01 | H2 | H3 | 120.0° | 120.0° |
| O02 | C03 | N04 | C08 | 179.3° | 179.7° |
| O02 | C03 | N04 | C05 | 179.6° | 179.7° |
| O02 | C03 | C08 | C07 | 179.6° | 179.7° |
| O02 | C03 | C08 | N09 | 0.4° | 0.3° |
| C03 | O02 | C01 | H1 | 180.0° | 60.0° |
| C03 | O02 | C01 | H2 | 60.0° | 180.0° |
| C03 | O02 | C01 | H3 | 60.0° | 60.0° |
| N21 | C05 | N04 | C03 | 179.6° | 179.9° |
| N21 | C05 | N04 | N06 | 179.5° | 179.9° |
| N21 | C05 | N06 | C07 | 179.9° | 180.0° |
| C05 | N21 | H11 | H12 | 120.0° | 180.0° |
| C03 | N04 | C05 | N06 | 0.2° | 0.0° |
| N04 | C03 | C08 | C07 | 0.4° | 0.0° |
| N04 | C03 | C08 | N09 | 179.6° | 180.0° |
| C05 | N04 | C03 | C08 | 0.3° | 0.0° |
| N04 | C05 | N06 | C07 | 0.4° | 0.0° |
| N04 | C05 | N21 | H11 | 0.0° | 180.0° |
| N04 | C05 | N21 | H12 | 120.0° | 0.0° |
| C03 | C08 | C07 | N06 | 0.1° | 0.0° |
| C03 | C08 | C07 | N09 | 180.0° | 179.9° |
| C03 | C08 | C07 | N11 | 179.9° | 180.0° |
| C03 | C08 | N09 | C10 | 179.8° | 179.9° |
| C05 | N06 | C07 | C08 | 0.3° | 0.0° |
| C05 | N06 | C07 | N11 | 179.7° | 180.0° |
| N06 | C05 | N21 | H11 | 179.5° | 0.0° |
| N06 | C05 | N21 | H12 | 60.5° | 180.0° |
| N06 | C07 | C08 | N11 | 180.0° | 180.0° |
| N06 | C07 | C08 | N09 | 179.9° | 180.0° |
| N06 | C07 | N11 | C10 | 180.0° | 180.0° |
| N06 | C07 | N11 | C12 | 0.1° | 0.1° |
| C07 | C08 | N09 | C10 | 0.2° | 0.0° |
| C08 | C07 | N11 | C10 | 0.0° | 0.0° |
| C08 | C07 | N11 | C12 | 179.9° | 179.9° |
| N09 | C08 | C07 | N11 | 0.1° | 0.0° |
| C08 | N09 | C10 | N11 | 0.2° | 0.0° |
| C08 | N09 | C10 | H4 | 179.8° | 180.0° |
| C07 | N11 | C10 | N09 | 0.2° | 0.0° |
| C07 | N11 | C10 | C12 | 179.9° | 179.9° |
| C07 | N11 | C12 | O16 | 42.5° | 158.7° |
| C07 | N11 | C12 | C13 | 72.5° | 87.1° |
| C07 | N11 | C10 | H4 | 179.9° | 180.0° |
| C07 | N11 | C12 | H5 | 161.7° | 35.7° |
| N09 | C10 | N11 | H4 | 180.0° | 180.0° |
| N09 | C10 | N11 | C12 | 180.0° | 179.9° |
| O18 | C17 | C15 | H9 | 119.9° | 120.1° |
| O18 | C17 | C15 | H10 | 119.9° | 120.0° |
| O18 | C17 | C15 | O16 | 85.4° | 67.1° |
| O18 | C17 | C15 | C14 | 159.0° | 175.0° |
| O18 | C17 | C15 | H8 | 39.6° | 54.0° |
| O18 | C17 | H9 | H10 | 120.2° | 120.0° |
| C17 | C15 | O16 | C14 | 118.3° | 119.5° |
| C17 | C15 | O16 | H8 | 122.6° | 121.0° |
| C17 | C15 | O16 | C12 | 108.9° | 146.0° |
| C17 | C15 | C14 | C13 | 88.0° | 121.6° |
| C17 | C15 | C14 | H8 | 119.2° | 121.0° |
| C17 | C15 | C14 | O19 | 155.4° | 119.7° |
| C17 | C15 | C14 | H7 | 29.0° | 2.9° |
| C15 | C17 | H9 | H10 | 120.2° | 119.9° |
| C15 | C17 | O18 | H13 | 180.0° | 180.0° |
| C10 | N11 | C12 | O16 | 137.7° | 21.4° |
| C10 | N11 | C12 | C13 | 107.4° | 92.7° |
| C10 | N11 | C12 | H5 | 18.4° | 144.4° |
| N11 | C12 | O16 | C15 | 137.3° | 158.7° |
| N11 | C12 | O16 | C13 | 118.0° | 118.6° |
| N11 | C12 | O16 | H5 | 121.2° | 122.9° |
| N11 | C12 | C13 | H5 | 124.7° | 122.8° |
| N11 | C12 | C13 | C14 | 155.3° | 155.7° |
| N11 | C12 | C13 | O20 | 87.0° | 86.1° |
| C12 | N11 | C10 | H4 | 0.0° | 0.1° |
| N11 | C12 | C13 | H6 | 37.4° | 37.5° |
| C15 | O16 | C12 | C13 | 19.4° | 40.1° |
| O16 | C15 | C14 | C13 | 31.1° | 2.0° |
| O16 | C15 | C14 | H8 | 121.8° | 119.4° |
| O16 | C15 | C14 | O19 | 85.5° | 120.7° |
| C15 | O16 | C12 | H5 | 101.5° | 78.5° |
| O16 | C15 | C14 | H7 | 148.1° | 116.7° |
| O16 | C15 | C17 | H9 | 34.5° | 172.9° |
| O16 | C15 | C17 | H10 | 154.6° | 52.9° |
| O16 | C12 | C13 | H5 | 117.5° | 118.5° |
| O16 | C12 | C13 | C14 | 37.5° | 37.0° |
| O16 | C12 | C13 | O20 | 155.3° | 155.2° |
| C12 | O16 | C15 | C14 | 9.4° | 26.5° |
| O16 | C12 | C13 | H6 | 80.3° | 81.1° |
| C12 | O16 | C15 | H8 | 128.5° | 92.9° |
| C12 | C13 | C14 | O20 | 117.3° | 118.2° |
| C12 | C13 | C14 | H6 | 120.6° | 118.2° |
| C12 | C13 | O20 | H6 | 126.3° | 123.7° |
| C12 | C13 | C14 | C15 | 43.6° | 20.9° |
| C12 | C13 | C14 | O19 | 73.0° | 97.8° |
| C12 | C13 | C14 | H7 | 160.5° | 139.7° |
| C12 | C13 | O20 | H15 | 180.0° | 180.0° |
| C14 | C13 | O20 | H6 | 121.8° | 123.6° |
| C13 | C14 | C15 | O19 | 116.6° | 118.6° |
| C13 | C14 | C15 | H7 | 117.0° | 118.8° |
| C13 | C14 | O19 | H7 | 124.4° | 122.6° |
| C14 | C13 | C12 | H5 | 80.0° | 81.5° |
| C13 | C14 | C15 | H8 | 152.8° | 117.4° |
| C13 | C14 | O19 | H14 | 180.0° | 180.0° |
| C14 | C13 | O20 | H15 | 68.1° | 67.3° |
| O20 | C13 | C14 | C15 | 160.9° | 139.0° |
| O20 | C13 | C14 | O19 | 44.3° | 20.4° |
| O20 | C13 | C12 | H5 | 37.7° | 36.7° |
| O20 | C13 | C14 | H7 | 82.3° | 102.1° |
| C15 | C14 | O19 | H7 | 124.1° | 122.7° |
| C15 | C14 | C13 | H6 | 76.9° | 97.3° |
| C14 | C15 | C17 | H9 | 81.1° | 54.9° |
| C14 | C15 | C17 | H10 | 39.0° | 65.0° |
| C15 | C14 | O19 | H14 | 68.6° | 65.3° |
| O19 | C14 | C13 | H6 | 166.4° | 144.0° |
| O19 | C14 | C15 | H8 | 36.2° | 1.3° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H5 | C12 | C13 | H6 | 162.1° | 160.3° |
| H6 | C13 | C14 | H7 | 39.9° | 21.5° |
| H6 | C13 | O20 | H15 | 53.7° | 56.4° |
| H7 | C14 | C15 | H8 | 90.2° | 123.9° |
| H7 | C14 | O19 | H14 | 55.6° | 57.5° |
| H8 | C15 | C17 | H9 | 159.6° | 66.1° |
| H8 | C15 | C17 | H10 | 80.3° | 174.0° |
| H9 | C17 | O18 | H13 | 60.1° | 60.0° |
| H10 | C17 | O18 | H13 | 60.1° | 60.0° |
