H3D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C4 | sing | 1.54Å | 1.51Å | |
| C | C1 | sing | 1.55Å | 1.52Å | |
| O1 | C10 | sing | 1.36Å | 1.37Å | |
| O1 | C13 | sing | 1.43Å | 1.44Å | |
| C11 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.54Å | 1.53Å | |
| C10 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C7 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | C2 | sing | 1.55Å | 1.50Å | |
| C13 | C14 | sing | 1.54Å | 1.53Å | |
| C9 | O2 | sing | 1.36Å | 1.37Å | |
| C9 | C8 | doub | 1.39Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C3 | sing | 1.51Å | 1.53Å | |
| C14 | O2 | sing | 1.43Å | 1.44Å | |
| C3 | C2 | sing | 1.54Å | 1.51Å | |
| C3 | N | sing | 1.47Å | 1.47Å | |
| N | C5 | sing | 1.35Å | 1.33Å | |
| C5 | O | doub | 1.21Å | 1.20Å | |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C11 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C | C1 | 106.2° | 104.2° |
| C | C4 | C3 | 106.4° | 106.6° |
| C | C4 | H1 | 110.3° | 110.0° |
| C | C4 | H2 | 110.2° | 110.1° |
| C4 | C | H14 | 110.3° | 110.5° |
| C4 | C | H15 | 110.3° | 110.5° |
| C | C1 | C2 | 106.4° | 102.8° |
| C | C1 | H12 | 110.2° | 110.8° |
| C | C1 | H13 | 110.2° | 110.9° |
| C1 | C | H14 | 110.3° | 110.5° |
| C1 | C | H15 | 110.3° | 110.5° |
| C10 | O1 | C13 | 117.6° | 116.7° |
| O1 | C10 | C11 | 120.3° | 119.4° |
| O1 | C10 | C9 | 120.4° | 120.8° |
| O1 | C13 | C14 | 115.2° | 108.2° |
| O1 | C13 | H7 | 108.0° | 109.7° |
| O1 | C13 | H8 | 108.0° | 109.8° |
| C10 | C11 | C12 | 119.7° | 120.1° |
| C11 | C10 | C9 | 119.3° | 119.8° |
| C10 | C11 | H17 | 120.2° | 120.0° |
| C11 | C12 | C7 | 122.8° | 120.1° |
| C11 | C12 | H16 | 118.6° | 120.0° |
| C12 | C11 | H17 | 120.2° | 119.9° |
| C4 | C3 | C7 | 106.3° | 110.0° |
| C4 | C3 | C2 | 104.1° | 106.6° |
| C4 | C3 | N | 106.5° | 110.0° |
| C3 | C4 | H1 | 110.3° | 110.0° |
| C3 | C4 | H2 | 110.2° | 110.0° |
| C10 | C9 | O2 | 119.1° | 120.7° |
| C10 | C9 | C8 | 121.2° | 119.9° |
| C12 | C7 | C8 | 117.0° | 120.1° |
| C12 | C7 | C3 | 121.8° | 120.0° |
| C7 | C12 | H16 | 118.6° | 119.9° |
| C1 | C2 | C3 | 109.0° | 104.2° |
| C1 | C2 | H10 | 109.6° | 110.5° |
| C1 | C2 | H11 | 109.6° | 110.6° |
| C2 | C1 | H12 | 110.2° | 110.7° |
| C2 | C1 | H13 | 110.2° | 110.7° |
| C13 | C14 | O2 | 112.3° | 108.2° |
| C14 | C13 | H7 | 108.0° | 109.7° |
| C14 | C13 | H8 | 108.0° | 109.7° |
| C13 | C14 | H18 | 108.7° | 109.7° |
| C13 | C14 | H19 | 108.7° | 109.7° |
| O2 | C9 | C8 | 119.6° | 119.4° |
| C9 | O2 | C14 | 124.0° | 116.7° |
| C9 | C8 | C7 | 120.1° | 120.0° |
| C9 | C8 | H6 | 120.0° | 120.0° |
| C8 | C7 | C3 | 121.2° | 119.9° |
| C7 | C8 | H6 | 120.0° | 120.0° |
| C7 | C3 | C2 | 112.1° | 110.1° |
| C7 | C3 | N | 111.2° | 110.0° |
| O2 | C14 | H18 | 108.8° | 109.7° |
| O2 | C14 | H19 | 108.8° | 109.7° |
| C2 | C3 | N | 115.8° | 110.1° |
| C3 | C2 | H10 | 109.6° | 110.5° |
| C3 | C2 | H11 | 109.6° | 110.5° |
| C3 | N | C5 | 125.3° | 120.0° |
| C3 | N | H9 | 117.4° | 119.9° |
| N | C5 | O | 121.1° | 120.0° |
| N | C5 | C6 | 117.9° | 120.0° |
| C5 | N | H9 | 117.3° | 120.0° |
| O | C5 | C6 | 121.1° | 120.0° |
| C5 | C6 | H3 | 109.5° | 109.5° |
| C5 | C6 | H4 | 109.5° | 109.5° |
| C5 | C6 | H5 | 109.5° | 109.5° |
| H1 | C4 | H2 | 109.5° | 110.0° |
| H3 | C6 | H4 | 109.4° | 109.5° |
| H3 | C6 | H5 | 109.5° | 109.5° |
| H4 | C6 | H5 | 109.4° | 109.5° |
| H7 | C13 | H8 | 109.5° | 109.7° |
| H10 | C2 | H11 | 109.5° | 110.4° |
| H12 | C1 | H13 | 109.5° | 110.7° |
| H14 | C | H15 | 109.5° | 110.5° |
| H18 | C14 | H19 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C | C1 | H14 | 119.5° | 118.7° |
| C4 | C | C1 | H15 | 119.5° | 118.7° |
| C | C4 | C3 | H1 | 119.5° | 119.3° |
| C | C4 | C3 | H2 | 119.5° | 119.3° |
| C4 | C | C1 | C2 | 16.0° | 37.9° |
| C | C4 | C3 | C7 | 91.1° | 119.3° |
| C | C4 | C3 | C2 | 27.5° | 0.0° |
| C | C4 | C3 | N | 150.3° | 119.3° |
| C | C4 | H1 | H2 | 121.4° | 121.4° |
| C4 | C | C1 | H12 | 135.5° | 80.4° |
| C4 | C | C1 | H13 | 103.5° | 156.3° |
| C4 | C | H14 | H15 | 121.5° | 122.7° |
| C1 | C | C4 | C3 | 27.2° | 23.6° |
| C | C1 | C2 | H12 | 119.5° | 118.3° |
| C | C1 | C2 | H13 | 119.5° | 118.5° |
| C | C1 | C2 | C3 | 1.3° | 37.9° |
| C1 | C | C4 | H1 | 92.3° | 142.9° |
| C1 | C | C4 | H2 | 146.7° | 95.7° |
| C | C1 | C2 | H10 | 121.2° | 156.6° |
| C | C1 | C2 | H11 | 118.7° | 80.8° |
| C | C1 | H12 | H13 | 121.4° | 123.5° |
| C1 | C | H14 | H15 | 121.6° | 122.6° |
| O1 | C10 | C11 | C9 | 178.5° | 179.8° |
| O1 | C10 | C11 | C12 | 179.7° | 179.9° |
| C10 | O1 | C13 | C14 | 40.3° | 46.2° |
| O1 | C10 | C9 | O2 | 1.5° | 0.5° |
| O1 | C10 | C9 | C8 | 179.5° | 179.9° |
| C10 | O1 | C13 | H7 | 161.1° | 165.9° |
| C10 | O1 | C13 | H8 | 80.6° | 73.5° |
| O1 | C10 | C11 | H17 | 0.3° | 0.3° |
| C13 | O1 | C10 | C11 | 153.0° | 162.9° |
| C13 | O1 | C10 | C9 | 25.4° | 17.3° |
| O1 | C13 | C14 | H7 | 120.8° | 119.7° |
| O1 | C13 | C14 | H8 | 120.8° | 119.7° |
| O1 | C13 | C14 | O2 | 28.3° | 59.7° |
| O1 | C13 | H7 | H8 | 117.4° | 120.7° |
| O1 | C13 | C14 | H18 | 92.2° | 59.9° |
| O1 | C13 | C14 | H19 | 148.7° | 179.5° |
| C10 | C11 | C12 | H17 | 180.0° | 179.8° |
| C10 | C11 | C12 | C7 | 1.0° | 0.0° |
| C11 | C10 | C9 | O2 | 180.0° | 179.7° |
| C11 | C10 | C9 | C8 | 1.1° | 0.4° |
| C10 | C11 | C12 | H16 | 179.0° | 179.9° |
| C12 | C11 | C10 | C9 | 1.2° | 0.1° |
| C11 | C12 | C7 | H16 | 180.0° | 180.0° |
| C11 | C12 | C7 | C8 | 0.6° | 0.1° |
| C11 | C12 | C7 | C3 | 178.8° | 179.8° |
| C4 | C3 | C7 | C12 | 82.1° | 102.7° |
| C4 | C3 | C2 | C1 | 17.6° | 23.6° |
| C4 | C3 | C7 | C8 | 96.1° | 77.1° |
| C4 | C3 | C7 | C2 | 113.1° | 117.2° |
| C4 | C3 | C7 | N | 115.5° | 121.4° |
| C4 | C3 | C2 | N | 116.5° | 119.3° |
| C4 | C3 | N | C5 | 161.4° | 174.7° |
| C3 | C4 | H1 | H2 | 121.4° | 121.4° |
| C4 | C3 | N | H9 | 18.6° | 5.4° |
| C4 | C3 | C2 | H10 | 137.6° | 142.3° |
| C4 | C3 | C2 | H11 | 102.3° | 95.2° |
| C3 | C4 | C | H14 | 92.3° | 95.0° |
| C3 | C4 | C | H15 | 146.7° | 142.3° |
| C10 | C9 | O2 | C8 | 179.0° | 179.4° |
| C10 | C9 | C8 | C7 | 0.6° | 0.4° |
| C10 | C9 | O2 | C14 | 12.7° | 17.4° |
| C10 | C9 | C8 | H6 | 179.4° | 179.6° |
| C9 | C10 | C11 | H17 | 178.8° | 179.9° |
| C12 | C7 | C8 | C9 | 0.4° | 0.3° |
| C12 | C7 | C8 | C3 | 178.3° | 179.8° |
| C12 | C7 | C3 | C2 | 31.0° | 140.1° |
| C12 | C7 | C3 | N | 162.4° | 18.7° |
| C12 | C7 | C8 | H6 | 179.7° | 179.7° |
| C7 | C12 | C11 | H17 | 179.0° | 179.8° |
| C1 | C2 | C3 | C7 | 96.8° | 142.9° |
| C1 | C2 | C3 | H10 | 119.9° | 118.7° |
| C1 | C2 | C3 | H11 | 119.9° | 118.8° |
| C1 | C2 | C3 | N | 134.1° | 95.7° |
| C1 | C2 | H10 | H11 | 120.2° | 122.7° |
| C2 | C1 | H12 | H13 | 121.4° | 123.2° |
| C2 | C1 | C | H14 | 103.5° | 80.8° |
| C2 | C1 | C | H15 | 135.5° | 156.6° |
| C13 | C14 | O2 | C9 | 2.8° | 46.3° |
| C13 | C14 | O2 | H18 | 120.4° | 119.7° |
| C13 | C14 | O2 | H19 | 120.4° | 119.7° |
| C14 | C13 | H7 | H8 | 117.4° | 120.5° |
| C13 | C14 | H18 | H19 | 118.7° | 120.6° |
| O2 | C9 | C8 | C7 | 179.6° | 179.8° |
| O2 | C9 | C8 | H6 | 0.4° | 0.2° |
| C9 | O2 | C14 | H18 | 117.6° | 73.4° |
| C9 | O2 | C14 | H19 | 123.2° | 166.0° |
| C9 | C8 | C7 | H6 | 180.0° | 180.0° |
| C9 | C8 | C7 | C3 | 178.6° | 180.0° |
| C8 | C9 | O2 | C14 | 168.3° | 163.2° |
| C8 | C7 | C3 | C2 | 150.8° | 40.1° |
| C8 | C7 | C3 | N | 19.4° | 161.5° |
| C8 | C7 | C12 | H16 | 179.4° | 180.0° |
| C7 | C3 | C2 | N | 129.1° | 121.4° |
| C7 | C3 | N | C5 | 83.2° | 64.0° |
| C7 | C3 | C4 | H1 | 149.4° | 0.0° |
| C7 | C3 | C4 | H2 | 28.4° | 121.3° |
| C3 | C7 | C8 | H6 | 1.4° | 0.0° |
| C7 | C3 | N | H9 | 96.8° | 116.0° |
| C7 | C3 | C2 | H10 | 23.1° | 98.4° |
| C7 | C3 | C2 | H11 | 143.3° | 24.1° |
| C3 | C7 | C12 | H16 | 1.2° | 0.2° |
| O2 | C14 | C13 | H7 | 149.1° | 179.4° |
| O2 | C14 | C13 | H8 | 92.6° | 60.0° |
| O2 | C14 | H18 | H19 | 118.7° | 120.6° |
| C2 | C3 | N | C5 | 46.3° | 57.5° |
| C2 | C3 | C4 | H1 | 92.0° | 119.3° |
| C2 | C3 | C4 | H2 | 147.0° | 119.3° |
| C2 | C3 | N | H9 | 133.7° | 122.6° |
| C3 | C2 | H10 | H11 | 120.2° | 122.5° |
| C3 | C2 | C1 | H12 | 118.2° | 80.4° |
| C3 | C2 | C1 | H13 | 120.8° | 156.4° |
| C3 | N | C5 | H9 | 180.0° | 180.0° |
| C3 | N | C5 | O | 1.9° | 4.9° |
| C3 | N | C5 | C6 | 177.8° | 175.1° |
| N | C3 | C4 | H1 | 30.7° | 121.4° |
| N | C3 | C4 | H2 | 90.2° | 0.0° |
| N | C3 | C2 | H10 | 105.9° | 23.0° |
| N | C3 | C2 | H11 | 14.2° | 145.5° |
| N | C5 | O | C6 | 179.6° | 180.0° |
| N | C5 | C6 | H3 | 179.7° | 90.0° |
| N | C5 | C6 | H4 | 60.3° | 30.0° |
| N | C5 | C6 | H5 | 59.6° | 150.0° |
| O | C5 | C6 | H3 | 0.0° | 90.0° |
| O | C5 | C6 | H4 | 120.0° | 150.0° |
| O | C5 | C6 | H5 | 120.0° | 30.0° |
| O | C5 | N | H9 | 178.1° | 175.1° |
| C5 | C6 | H3 | H4 | 120.0° | 120.0° |
| C5 | C6 | H3 | H5 | 120.0° | 120.0° |
| C5 | C6 | H4 | H5 | 120.0° | 120.0° |
| C6 | C5 | N | H9 | 2.2° | 4.9° |
| H1 | C4 | C | H14 | 148.2° | 24.2° |
| H1 | C4 | C | H15 | 27.2° | 98.4° |
| H2 | C4 | C | H14 | 27.2° | 145.6° |
| H2 | C4 | C | H15 | 93.8° | 22.9° |
| H3 | C6 | H4 | H5 | 120.0° | 120.0° |
| H7 | C13 | C14 | H18 | 28.7° | 59.8° |
| H7 | C13 | C14 | H19 | 90.5° | 60.8° |
| H8 | C13 | C14 | H18 | 147.0° | 179.7° |
| H8 | C13 | C14 | H19 | 27.8° | 59.8° |
| H10 | C2 | C1 | H12 | 1.7° | 38.3° |
| H10 | C2 | C1 | H13 | 119.2° | 84.8° |
| H11 | C2 | C1 | H12 | 121.8° | 160.9° |
| H11 | C2 | C1 | H13 | 0.9° | 37.8° |
| H12 | C1 | C | H14 | 16.0° | 161.0° |
| H12 | C1 | C | H15 | 105.0° | 38.4° |
| H13 | C1 | C | H14 | 137.0° | 37.6° |
| H13 | C1 | C | H15 | 15.9° | 85.0° |
| H16 | C12 | C11 | H17 | 1.0° | 0.3° |
