H0D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| CL1 | C9 | sing | 1.74Å | 1.74Å | |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | N2 | sing | 1.40Å | 1.42Å | |
| C6 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| N2 | C5 | sing | 1.35Å | 1.39Å | |
| O1 | C4 | sing | 1.43Å | 1.42Å | |
| C5 | N1 | sing | 1.35Å | 1.36Å | |
| C5 | O2 | doub | 1.22Å | 1.24Å | |
| N1 | C3 | sing | 1.46Å | 1.47Å | |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| O1 | H13 | sing | 0.97Å | 0.95Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C8 | C9 | 119.7° | 120.1° |
| C8 | C7 | C6 | 120.8° | 119.9° |
| C8 | C7 | H4 | 119.6° | 120.1° |
| C7 | C8 | H5 | 120.1° | 119.9° |
| C8 | C9 | CL1 | 119.7° | 119.9° |
| C8 | C9 | C10 | 120.8° | 120.1° |
| C9 | C8 | H5 | 120.1° | 120.0° |
| C7 | C6 | N2 | 119.3° | 120.0° |
| C7 | C6 | C11 | 118.3° | 119.9° |
| C6 | C7 | H4 | 119.6° | 120.0° |
| CL1 | C9 | C10 | 119.5° | 119.9° |
| C9 | C10 | C11 | 119.3° | 120.0° |
| C9 | C10 | H6 | 120.4° | 120.0° |
| N2 | C6 | C11 | 122.5° | 120.0° |
| C6 | N2 | C5 | 128.0° | 120.0° |
| C6 | N2 | H14 | 116.0° | 120.0° |
| C6 | C11 | C10 | 121.1° | 119.9° |
| C6 | C11 | H15 | 119.4° | 120.0° |
| N2 | C5 | N1 | 116.1° | 120.0° |
| N2 | C5 | O2 | 122.8° | 120.0° |
| C5 | N2 | H14 | 116.0° | 120.0° |
| O1 | C4 | C3 | 111.1° | 109.5° |
| O1 | C4 | H2 | 109.1° | 109.4° |
| O1 | C4 | H3 | 109.1° | 109.4° |
| C4 | O1 | H13 | 109.5° | 114.0° |
| N1 | C5 | O2 | 121.1° | 120.0° |
| C5 | N1 | C3 | 122.5° | 120.0° |
| C5 | N1 | H1 | 118.8° | 119.9° |
| N1 | C3 | C4 | 109.7° | 109.4° |
| N1 | C3 | C2 | 112.2° | 109.5° |
| C3 | N1 | H1 | 118.8° | 120.1° |
| N1 | C3 | H12 | 108.8° | 109.5° |
| C11 | C10 | H6 | 120.3° | 119.9° |
| C10 | C11 | H15 | 119.4° | 120.0° |
| C4 | C3 | C2 | 110.0° | 109.5° |
| C3 | C4 | H2 | 109.1° | 109.5° |
| C3 | C4 | H3 | 109.1° | 109.5° |
| C4 | C3 | H12 | 108.1° | 109.5° |
| C3 | C2 | C1 | 114.5° | 109.5° |
| C3 | C2 | H10 | 108.2° | 109.4° |
| C3 | C2 | H11 | 108.2° | 109.5° |
| C2 | C3 | H12 | 108.0° | 109.5° |
| C2 | C1 | H7 | 109.5° | 109.4° |
| C2 | C1 | H8 | 109.5° | 109.5° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| C1 | C2 | H10 | 108.2° | 109.5° |
| C1 | C2 | H11 | 108.2° | 109.5° |
| H2 | C4 | H3 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.5° | 109.4° |
| H7 | C1 | H9 | 109.4° | 109.4° |
| H8 | C1 | H9 | 109.5° | 109.5° |
| H10 | C2 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C8 | C9 | H5 | 180.0° | 179.9° |
| C8 | C7 | C6 | H4 | 180.0° | 179.9° |
| C7 | C8 | C9 | CL1 | 179.4° | 180.0° |
| C7 | C8 | C9 | C10 | 0.1° | 0.1° |
| C8 | C7 | C6 | N2 | 179.7° | 179.9° |
| C8 | C7 | C6 | C11 | 0.0° | 0.2° |
| C9 | C8 | C7 | C6 | 0.3° | 0.0° |
| C8 | C9 | CL1 | C10 | 179.3° | 179.9° |
| C8 | C9 | C10 | C11 | 0.4° | 0.2° |
| C9 | C8 | C7 | H4 | 179.7° | 180.0° |
| C8 | C9 | C10 | H6 | 179.6° | 179.7° |
| C7 | C6 | N2 | C11 | 179.7° | 179.7° |
| C7 | C6 | N2 | C5 | 160.7° | 33.5° |
| C7 | C6 | C11 | C10 | 0.6° | 0.5° |
| C6 | C7 | C8 | H5 | 179.7° | 180.0° |
| C7 | C6 | N2 | H14 | 19.3° | 146.6° |
| C7 | C6 | C11 | H15 | 179.5° | 179.7° |
| CL1 | C9 | C10 | C11 | 178.9° | 179.7° |
| CL1 | C9 | C8 | H5 | 0.6° | 0.1° |
| CL1 | C9 | C10 | H6 | 1.1° | 0.2° |
| C9 | C10 | C11 | C6 | 0.7° | 0.4° |
| C9 | C10 | C11 | H6 | 180.0° | 179.5° |
| C10 | C9 | C8 | H5 | 179.8° | 180.0° |
| C9 | C10 | C11 | H15 | 179.3° | 179.7° |
| C6 | N2 | C5 | H14 | 180.0° | 180.0° |
| C6 | N2 | C5 | N1 | 166.3° | 174.7° |
| C6 | N2 | C5 | O2 | 13.8° | 5.3° |
| N2 | C6 | C11 | C10 | 179.7° | 179.8° |
| N2 | C6 | C7 | H4 | 0.2° | 0.0° |
| N2 | C6 | C11 | H15 | 0.2° | 0.0° |
| C11 | C6 | N2 | C5 | 19.6° | 146.8° |
| C6 | C11 | C10 | H15 | 180.0° | 179.8° |
| C11 | C6 | C7 | H4 | 180.0° | 179.7° |
| C6 | C11 | C10 | H6 | 179.3° | 180.0° |
| C11 | C6 | N2 | H14 | 160.4° | 33.2° |
| N2 | C5 | N1 | O2 | 179.8° | 180.0° |
| N2 | C5 | N1 | C3 | 177.1° | 180.0° |
| N2 | C5 | N1 | H1 | 3.0° | 0.3° |
| O1 | C4 | C3 | N1 | 71.1° | 65.0° |
| O1 | C4 | C3 | H2 | 120.2° | 119.9° |
| O1 | C4 | C3 | H3 | 120.2° | 120.0° |
| O1 | C4 | C3 | C2 | 52.8° | 55.0° |
| O1 | C4 | H2 | H3 | 119.2° | 120.0° |
| O1 | C4 | C3 | H12 | 170.5° | 175.0° |
| C5 | N1 | C3 | H1 | 180.0° | 179.7° |
| C5 | N1 | C3 | C4 | 75.7° | 154.7° |
| C5 | N1 | C3 | C2 | 161.7° | 85.3° |
| C5 | N1 | C3 | H12 | 42.4° | 34.7° |
| N1 | C5 | N2 | H14 | 13.7° | 5.3° |
| O2 | C5 | N1 | C3 | 3.1° | 0.0° |
| O2 | C5 | N1 | H1 | 176.9° | 179.7° |
| O2 | C5 | N2 | H14 | 166.1° | 174.7° |
| N1 | C3 | C4 | C2 | 123.9° | 120.0° |
| N1 | C3 | C4 | H12 | 118.4° | 120.0° |
| N1 | C3 | C2 | H12 | 119.8° | 120.0° |
| N1 | C3 | C2 | C1 | 85.7° | 65.0° |
| N1 | C3 | C4 | H2 | 49.1° | 175.0° |
| N1 | C3 | C4 | H3 | 168.7° | 55.0° |
| N1 | C3 | C2 | H10 | 153.6° | 55.0° |
| N1 | C3 | C2 | H11 | 35.1° | 175.0° |
| C4 | C3 | C2 | H12 | 117.7° | 120.0° |
| C4 | C3 | C2 | C1 | 151.9° | 175.0° |
| C4 | C3 | N1 | H1 | 104.3° | 25.0° |
| C3 | C4 | H2 | H3 | 119.3° | 120.1° |
| C4 | C3 | C2 | H10 | 31.2° | 65.0° |
| C4 | C3 | C2 | H11 | 87.4° | 55.0° |
| C3 | C4 | O1 | H13 | 180.0° | 180.0° |
| C3 | C2 | C1 | H10 | 120.7° | 120.0° |
| C3 | C2 | C1 | H11 | 120.8° | 120.0° |
| C2 | C3 | N1 | H1 | 18.3° | 95.0° |
| C2 | C3 | C4 | H2 | 173.0° | 65.0° |
| C2 | C3 | C4 | H3 | 67.4° | 175.0° |
| C3 | C2 | C1 | H7 | 180.0° | 180.0° |
| C3 | C2 | C1 | H8 | 60.0° | 60.0° |
| C3 | C2 | C1 | H9 | 60.0° | 60.1° |
| C3 | C2 | H10 | H11 | 117.7° | 120.0° |
| C2 | C1 | H7 | H8 | 120.0° | 120.0° |
| C2 | C1 | H7 | H9 | 120.0° | 119.9° |
| C2 | C1 | H8 | H9 | 120.0° | 120.1° |
| C1 | C2 | H10 | H11 | 117.7° | 120.1° |
| C1 | C2 | C3 | H12 | 34.2° | 55.0° |
| H1 | N1 | C3 | H12 | 137.7° | 145.0° |
| H2 | C4 | C3 | H12 | 69.3° | 55.1° |
| H2 | C4 | O1 | H13 | 59.8° | 60.0° |
| H3 | C4 | C3 | H12 | 50.2° | 65.0° |
| H3 | C4 | O1 | H13 | 59.7° | 60.0° |
| H4 | C7 | C8 | H5 | 0.3° | 0.1° |
| H6 | C10 | C11 | H15 | 0.7° | 0.2° |
| H7 | C1 | H8 | H9 | 120.0° | 120.0° |
| H7 | C1 | C2 | H10 | 59.3° | 60.0° |
| H7 | C1 | C2 | H11 | 59.3° | 60.0° |
| H8 | C1 | C2 | H10 | 179.3° | 59.9° |
| H8 | C1 | C2 | H11 | 60.7° | 179.9° |
| H9 | C1 | C2 | H10 | 60.7° | 180.0° |
| H9 | C1 | C2 | H11 | 179.2° | 59.9° |
| H10 | C2 | C3 | H12 | 86.6° | 175.0° |
| H11 | C2 | C3 | H12 | 154.9° | 65.0° |
