H1A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| O1 | C6 | doub | 1.21Å | 1.23Å | |
| C8 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | N1 | sing | 1.35Å | 1.35Å | |
| C6 | C3 | sing | 1.51Å | 1.52Å | |
| C4 | C5 | sing | 1.53Å | 1.50Å | |
| C4 | C3 | sing | 1.53Å | 1.54Å | |
| C7 | N1 | sing | 1.40Å | 1.41Å | |
| C7 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C12 | O2 | sing | 1.36Å | 1.35Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å | |
| O2 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C9 | C10 | 120.4° | 120.1° |
| C9 | C8 | C7 | 119.8° | 120.0° |
| C9 | C8 | H7 | 120.1° | 119.9° |
| C8 | C9 | H15 | 119.8° | 119.9° |
| C9 | C10 | C11 | 120.2° | 120.2° |
| C9 | C10 | H8 | 119.9° | 119.9° |
| C10 | C9 | H15 | 119.8° | 120.0° |
| O1 | C6 | N1 | 122.7° | 120.0° |
| O1 | C6 | C3 | 121.1° | 120.0° |
| C8 | C7 | N1 | 124.0° | 120.1° |
| C8 | C7 | C12 | 120.1° | 119.8° |
| C7 | C8 | H7 | 120.1° | 120.1° |
| C10 | C11 | C12 | 119.9° | 120.0° |
| C11 | C10 | H8 | 119.9° | 119.9° |
| C10 | C11 | H16 | 120.0° | 120.0° |
| N1 | C6 | C3 | 116.1° | 119.9° |
| C6 | N1 | C7 | 125.6° | 120.0° |
| C6 | N1 | H1 | 117.2° | 120.0° |
| C6 | C3 | C4 | 112.7° | 109.4° |
| C6 | C3 | C2 | 107.2° | 109.5° |
| C6 | C3 | H14 | 109.4° | 109.5° |
| C5 | C4 | C3 | 115.3° | 109.5° |
| C5 | C4 | H2 | 108.0° | 109.5° |
| C5 | C4 | H3 | 108.0° | 109.5° |
| C4 | C5 | H4 | 109.5° | 109.4° |
| C4 | C5 | H5 | 109.5° | 109.5° |
| C4 | C5 | H6 | 109.5° | 109.5° |
| C4 | C3 | C2 | 109.1° | 109.5° |
| C3 | C4 | H2 | 108.0° | 109.4° |
| C3 | C4 | H3 | 108.0° | 109.5° |
| C4 | C3 | H14 | 109.1° | 109.4° |
| N1 | C7 | C12 | 115.9° | 120.1° |
| C7 | N1 | H1 | 117.2° | 120.0° |
| C7 | C12 | C11 | 119.6° | 119.9° |
| C7 | C12 | O2 | 117.5° | 120.1° |
| C11 | C12 | O2 | 123.0° | 120.1° |
| C12 | C11 | H16 | 120.0° | 120.0° |
| C3 | C2 | C1 | 114.0° | 109.5° |
| C3 | C2 | H12 | 108.3° | 109.5° |
| C3 | C2 | H13 | 108.3° | 109.5° |
| C2 | C3 | H14 | 109.3° | 109.5° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| C2 | C1 | H10 | 109.4° | 109.4° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C1 | C2 | H12 | 108.3° | 109.5° |
| C1 | C2 | H13 | 108.3° | 109.5° |
| C12 | O2 | H17 | 109.5° | 114.0° |
| H2 | C4 | H3 | 109.4° | 109.5° |
| H4 | C5 | H5 | 109.4° | 109.5° |
| H4 | C5 | H6 | 109.4° | 109.5° |
| H5 | C5 | H6 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.5° |
| H9 | C1 | H11 | 109.5° | 109.5° |
| H10 | C1 | H11 | 109.5° | 109.5° |
| H12 | C2 | H13 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C9 | C10 | H15 | 180.0° | 180.0° |
| C9 | C8 | C7 | H7 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 1.0° | 0.3° |
| C9 | C8 | C7 | N1 | 178.2° | 180.0° |
| C9 | C8 | C7 | C12 | 0.7° | 0.2° |
| C8 | C9 | C10 | H8 | 179.1° | 179.9° |
| C10 | C9 | C8 | C7 | 0.6° | 0.0° |
| C9 | C10 | C11 | H8 | 180.0° | 179.8° |
| C9 | C10 | C11 | C12 | 1.4° | 0.3° |
| C10 | C9 | C8 | H7 | 179.4° | 180.0° |
| C9 | C10 | C11 | H16 | 178.6° | 179.8° |
| O1 | C6 | N1 | C3 | 178.1° | 180.0° |
| O1 | C6 | C3 | C4 | 65.4° | 0.0° |
| O1 | C6 | N1 | C7 | 7.7° | 4.6° |
| O1 | C6 | C3 | C2 | 54.6° | 120.0° |
| O1 | C6 | N1 | H1 | 172.3° | 175.2° |
| O1 | C6 | C3 | H14 | 173.0° | 120.0° |
| C8 | C7 | N1 | C6 | 52.1° | 34.1° |
| C8 | C7 | N1 | C12 | 177.7° | 179.7° |
| C8 | C7 | C12 | C11 | 1.1° | 0.2° |
| C8 | C7 | C12 | O2 | 179.0° | 179.7° |
| C8 | C7 | N1 | H1 | 127.9° | 145.7° |
| C7 | C8 | C9 | H15 | 179.4° | 180.0° |
| C10 | C11 | C12 | C7 | 1.5° | 0.0° |
| C10 | C11 | C12 | H16 | 180.0° | 180.0° |
| C10 | C11 | C12 | O2 | 178.6° | 180.0° |
| C11 | C10 | C9 | H15 | 179.1° | 179.8° |
| N1 | C6 | C3 | C4 | 116.4° | 180.0° |
| C6 | N1 | C7 | H1 | 180.0° | 179.8° |
| C6 | N1 | C7 | C12 | 125.5° | 146.2° |
| N1 | C6 | C3 | C2 | 123.6° | 60.0° |
| N1 | C6 | C3 | H14 | 5.2° | 60.1° |
| C6 | C3 | C4 | C5 | 83.0° | 66.8° |
| C6 | C3 | C4 | C2 | 118.9° | 120.0° |
| C6 | C3 | C4 | H14 | 121.8° | 120.0° |
| C3 | C6 | N1 | C7 | 174.2° | 175.4° |
| C6 | C3 | C2 | H14 | 118.5° | 120.1° |
| C6 | C3 | C2 | C1 | 57.3° | 174.9° |
| C3 | C6 | N1 | H1 | 5.8° | 4.8° |
| C6 | C3 | C4 | H2 | 156.1° | 53.2° |
| C6 | C3 | C4 | H3 | 37.8° | 173.2° |
| C6 | C3 | C2 | H12 | 178.0° | 65.1° |
| C6 | C3 | C2 | H13 | 63.3° | 54.9° |
| C5 | C4 | C3 | H2 | 120.9° | 120.0° |
| C5 | C4 | C3 | H3 | 120.9° | 120.0° |
| C5 | C4 | C3 | C2 | 158.1° | 173.2° |
| C5 | C4 | H2 | H3 | 117.3° | 120.0° |
| C4 | C5 | H4 | H5 | 120.0° | 120.0° |
| C4 | C5 | H4 | H6 | 120.0° | 120.0° |
| C4 | C5 | H5 | H6 | 120.0° | 120.1° |
| C5 | C4 | C3 | H14 | 38.7° | 53.2° |
| C4 | C3 | C2 | H14 | 119.2° | 120.0° |
| C4 | C3 | C2 | C1 | 179.6° | 65.1° |
| C3 | C4 | H2 | H3 | 117.3° | 120.0° |
| C3 | C4 | C5 | H4 | 180.0° | 64.8° |
| C3 | C4 | C5 | H5 | 60.0° | 175.2° |
| C3 | C4 | C5 | H6 | 60.0° | 55.2° |
| C4 | C3 | C2 | H12 | 59.7° | 54.9° |
| C4 | C3 | C2 | H13 | 58.9° | 174.8° |
| N1 | C7 | C12 | C11 | 178.8° | 180.0° |
| N1 | C7 | C12 | O2 | 1.3° | 0.0° |
| N1 | C7 | C8 | H7 | 1.8° | 0.1° |
| C7 | C12 | C11 | O2 | 179.9° | 180.0° |
| C12 | C7 | N1 | H1 | 54.5° | 34.0° |
| C12 | C7 | C8 | H7 | 179.3° | 179.8° |
| C7 | C12 | C11 | H16 | 178.5° | 180.0° |
| C7 | C12 | O2 | H17 | 180.0° | 90.0° |
| C12 | C11 | C10 | H8 | 178.6° | 179.9° |
| C11 | C12 | O2 | H17 | 0.1° | 90.1° |
| C3 | C2 | C1 | H12 | 120.7° | 120.0° |
| C3 | C2 | C1 | H13 | 120.7° | 120.0° |
| C2 | C3 | C4 | H2 | 37.2° | 66.8° |
| C2 | C3 | C4 | H3 | 81.0° | 53.2° |
| C3 | C2 | C1 | H9 | 180.0° | 55.3° |
| C3 | C2 | C1 | H10 | 60.0° | 64.7° |
| C3 | C2 | C1 | H11 | 60.0° | 175.3° |
| C3 | C2 | H12 | H13 | 117.9° | 119.9° |
| C2 | C1 | H9 | H10 | 120.0° | 119.9° |
| C2 | C1 | H9 | H11 | 120.0° | 120.0° |
| C2 | C1 | H10 | H11 | 120.0° | 120.0° |
| C1 | C2 | H12 | H13 | 117.9° | 120.0° |
| C1 | C2 | C3 | H14 | 61.2° | 54.8° |
| O2 | C12 | C11 | H16 | 1.4° | 0.1° |
| H2 | C4 | C5 | H4 | 59.1° | 175.2° |
| H2 | C4 | C5 | H5 | 60.9° | 55.3° |
| H2 | C4 | C5 | H6 | 179.1° | 64.8° |
| H2 | C4 | C3 | H14 | 82.1° | 173.2° |
| H3 | C4 | C5 | H4 | 59.1° | 55.2° |
| H3 | C4 | C5 | H5 | 179.1° | 64.7° |
| H3 | C4 | C5 | H6 | 60.9° | 175.2° |
| H3 | C4 | C3 | H14 | 159.6° | 66.8° |
| H4 | C5 | H5 | H6 | 119.9° | 120.0° |
| H7 | C8 | C9 | H15 | 0.6° | 0.0° |
| H8 | C10 | C9 | H15 | 0.9° | 0.0° |
| H8 | C10 | C11 | H16 | 1.4° | 0.0° |
| H9 | C1 | H10 | H11 | 120.0° | 120.1° |
| H9 | C1 | C2 | H12 | 59.4° | 64.7° |
| H9 | C1 | C2 | H13 | 59.3° | 175.3° |
| H10 | C1 | C2 | H12 | 179.3° | 175.3° |
| H10 | C1 | C2 | H13 | 60.7° | 55.3° |
| H11 | C1 | C2 | H12 | 60.7° | 55.3° |
| H11 | C1 | C2 | H13 | 179.3° | 64.6° |
| H12 | C2 | C3 | H14 | 59.5° | 174.9° |
| H13 | C2 | C3 | H14 | 178.2° | 65.2° |
