HFI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.52Å | |
| N03 | C02 | doub | 1.32Å | 1.31Å | Aromatic |
| N03 | C04 | sing | 1.32Å | 1.33Å | Aromatic |
| C02 | C07 | sing | 1.39Å | 1.41Å | Aromatic |
| C04 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C07 | N08 | sing | 1.38Å | 1.35Å | Aromatic |
| C07 | C06 | doub | 1.41Å | 1.38Å | Aromatic |
| N08 | C09 | sing | 1.38Å | 1.35Å | Aromatic |
| C05 | C06 | sing | 1.39Å | 1.41Å | Aromatic |
| C06 | C10 | sing | 1.47Å | 1.44Å | Aromatic |
| C09 | C10 | doub | 1.40Å | 1.38Å | Aromatic |
| C09 | C15 | sing | 1.39Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| C15 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | O14 | sing | 1.36Å | 1.38Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C04 | H5 | sing | 1.08Å | 1.08Å | |
| C05 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| N08 | H9 | sing | 0.97Å | 1.00Å | |
| O14 | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | N03 | 120.9° | 119.8° |
| C01 | C02 | C07 | 118.6° | 119.7° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.4° |
| C02 | C01 | H4 | 109.5° | 109.5° |
| C02 | N03 | C04 | 120.6° | 122.4° |
| N03 | C02 | C07 | 120.5° | 120.6° |
| N03 | C04 | C05 | 122.9° | 121.1° |
| N03 | C04 | H5 | 118.6° | 119.4° |
| C02 | C07 | N08 | 130.6° | 133.2° |
| C02 | C07 | C06 | 120.0° | 118.5° |
| C04 | C05 | C06 | 117.5° | 118.7° |
| C05 | C04 | H5 | 118.5° | 119.5° |
| C04 | C05 | H6 | 121.2° | 120.7° |
| N08 | C07 | C06 | 109.4° | 108.3° |
| C07 | N08 | C09 | 109.4° | 110.2° |
| C07 | N08 | H9 | 125.3° | 124.9° |
| C07 | C06 | C05 | 118.5° | 118.8° |
| C07 | C06 | C10 | 105.7° | 106.6° |
| N08 | C09 | C10 | 108.9° | 108.5° |
| N08 | C09 | C15 | 130.6° | 132.2° |
| C09 | N08 | H9 | 125.3° | 124.9° |
| C05 | C06 | C10 | 135.8° | 134.6° |
| C06 | C05 | H6 | 121.2° | 120.7° |
| C06 | C10 | C09 | 106.6° | 106.4° |
| C06 | C10 | C11 | 132.5° | 133.6° |
| C10 | C09 | C15 | 120.5° | 119.4° |
| C09 | C10 | C11 | 120.9° | 120.0° |
| C09 | C15 | C13 | 118.6° | 120.0° |
| C09 | C15 | H1 | 120.7° | 120.0° |
| C10 | C11 | C12 | 118.5° | 119.9° |
| C10 | C11 | H7 | 120.8° | 120.1° |
| C15 | C13 | C12 | 121.2° | 120.4° |
| C15 | C13 | O14 | 117.7° | 119.8° |
| C13 | C15 | H1 | 120.7° | 120.0° |
| C11 | C12 | C13 | 120.3° | 120.2° |
| C12 | C11 | H7 | 120.7° | 120.0° |
| C11 | C12 | H8 | 119.8° | 119.9° |
| C12 | C13 | O14 | 121.1° | 119.8° |
| C13 | C12 | H8 | 119.9° | 119.9° |
| C13 | O14 | H10 | 109.5° | 114.0° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H4 | 109.5° | 109.5° |
| H3 | C01 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | N03 | C07 | 179.7° | 180.0° |
| C01 | C02 | N03 | C04 | 180.0° | 179.9° |
| C01 | C02 | C07 | N08 | 0.3° | 0.1° |
| C01 | C02 | C07 | C06 | 179.7° | 180.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H4 | 120.0° | 120.0° |
| C02 | C01 | H3 | H4 | 120.0° | 120.0° |
| C02 | N03 | C04 | C05 | 0.6° | 0.1° |
| N03 | C02 | C07 | N08 | 180.0° | 180.0° |
| N03 | C02 | C07 | C06 | 0.0° | 0.0° |
| N03 | C02 | C01 | H2 | 0.0° | 90.0° |
| N03 | C02 | C01 | H3 | 120.0° | 30.0° |
| N03 | C02 | C01 | H4 | 120.0° | 150.0° |
| C02 | N03 | C04 | H5 | 179.4° | 180.0° |
| C04 | N03 | C02 | C07 | 0.3° | 0.1° |
| N03 | C04 | C05 | H5 | 180.0° | 179.9° |
| N03 | C04 | C05 | C06 | 0.6° | 0.1° |
| N03 | C04 | C05 | H6 | 179.4° | 180.0° |
| C02 | C07 | N08 | C06 | 180.0° | 180.0° |
| C02 | C07 | N08 | C09 | 179.9° | 179.7° |
| C02 | C07 | C06 | C05 | 0.0° | 0.0° |
| C02 | C07 | C06 | C10 | 180.0° | 180.0° |
| C07 | C02 | C01 | H2 | 179.7° | 90.0° |
| C07 | C02 | C01 | H3 | 60.3° | 150.0° |
| C07 | C02 | C01 | H4 | 59.7° | 30.0° |
| C02 | C07 | N08 | H9 | 0.0° | 0.0° |
| C04 | C05 | C06 | C07 | 0.3° | 0.0° |
| C04 | C05 | C06 | H6 | 180.0° | 179.9° |
| C04 | C05 | C06 | C10 | 179.7° | 180.0° |
| C07 | N08 | C09 | H9 | 180.0° | 179.7° |
| N08 | C07 | C06 | C05 | 180.0° | 180.0° |
| N08 | C07 | C06 | C10 | 0.0° | 0.0° |
| C07 | N08 | C09 | C10 | 0.1° | 0.5° |
| C07 | N08 | C09 | C15 | 180.0° | 179.8° |
| C06 | C07 | N08 | C09 | 0.0° | 0.3° |
| C07 | C06 | C05 | C10 | 180.0° | 180.0° |
| C07 | C06 | C10 | C09 | 0.0° | 0.3° |
| C07 | C06 | C10 | C11 | 179.9° | 180.0° |
| C07 | C06 | C05 | H6 | 179.7° | 179.9° |
| C06 | C07 | N08 | H9 | 180.0° | 180.0° |
| N08 | C09 | C10 | C06 | 0.1° | 0.5° |
| N08 | C09 | C10 | C15 | 180.0° | 179.8° |
| N08 | C09 | C10 | C11 | 180.0° | 179.8° |
| N08 | C09 | C15 | C13 | 180.0° | 179.2° |
| N08 | C09 | C15 | H1 | 0.0° | 0.0° |
| C05 | C06 | C10 | C09 | 180.0° | 179.7° |
| C05 | C06 | C10 | C11 | 0.1° | 0.0° |
| C06 | C05 | C04 | H5 | 179.4° | 180.0° |
| C06 | C10 | C09 | C11 | 179.9° | 179.7° |
| C06 | C10 | C09 | C15 | 180.0° | 179.8° |
| C06 | C10 | C11 | C12 | 179.9° | 179.9° |
| C10 | C06 | C05 | H6 | 0.3° | 0.1° |
| C06 | C10 | C11 | H7 | 0.1° | 0.0° |
| C10 | C09 | C15 | C13 | 0.0° | 0.5° |
| C09 | C10 | C11 | C12 | 0.1° | 0.3° |
| C10 | C09 | C15 | H1 | 180.0° | 179.7° |
| C09 | C10 | C11 | H7 | 179.9° | 179.7° |
| C10 | C09 | N08 | H9 | 180.0° | 179.8° |
| C15 | C09 | C10 | C11 | 0.1° | 0.0° |
| C09 | C15 | C13 | H1 | 180.0° | 179.2° |
| C09 | C15 | C13 | C12 | 0.0° | 0.8° |
| C09 | C15 | C13 | O14 | 179.9° | 179.7° |
| C15 | C09 | N08 | H9 | 0.0° | 0.1° |
| C10 | C11 | C12 | H7 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C10 | C11 | C12 | H8 | 179.9° | 179.4° |
| C15 | C13 | C12 | C11 | 0.1° | 0.5° |
| C15 | C13 | C12 | O14 | 180.0° | 179.5° |
| C15 | C13 | C12 | H8 | 179.9° | 179.9° |
| C15 | C13 | O14 | H10 | 180.0° | 90.5° |
| C11 | C12 | C13 | H8 | 180.0° | 179.4° |
| C11 | C12 | C13 | O14 | 179.9° | 180.0° |
| C12 | C13 | C15 | H1 | 180.0° | 180.0° |
| C13 | C12 | C11 | H7 | 179.9° | 180.0° |
| C12 | C13 | O14 | H10 | 0.0° | 90.0° |
| O14 | C13 | C15 | H1 | 0.0° | 0.5° |
| O14 | C13 | C12 | H8 | 0.1° | 0.5° |
| H2 | C01 | H3 | H4 | 120.0° | 120.0° |
| H5 | C04 | C05 | H6 | 0.6° | 0.1° |
| H7 | C11 | C12 | H8 | 0.1° | 0.6° |
