UJF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| I01 | C12 | sing | 2.09Å | 2.11Å | |
| C05 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.39Å | 1.39Å | Aromatic |
| C06 | C01 | sing | 1.39Å | 1.38Å | Aromatic |
| O02 | C04 | sing | 1.36Å | 1.41Å | |
| O02 | C07 | sing | 1.36Å | 1.40Å | |
| C12 | C07 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | C03 | doub | 1.39Å | 1.39Å | Aromatic |
| C07 | C08 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C01 | O01 | sing | 1.36Å | 1.40Å | |
| C01 | C02 | doub | 1.39Å | 1.38Å | Aromatic |
| C03 | C02 | sing | 1.38Å | 1.38Å | Aromatic |
| C08 | C09 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C13 | sing | 1.51Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| N01 | C14 | sing | 1.47Å | 1.45Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C02 | H3 | sing | 1.08Å | 1.08Å | |
| C03 | H4 | sing | 1.08Å | 1.08Å | |
| C05 | H5 | sing | 1.08Å | 1.08Å | |
| C06 | H6 | sing | 1.08Å | 1.08Å | |
| C08 | H7 | sing | 1.08Å | 1.08Å | |
| C09 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| N01 | H12 | sing | 1.01Å | 1.00Å | |
| N01 | H13 | sing | 1.01Å | 1.00Å | |
| O01 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| I01 | C12 | C07 | 120.0° | 120.1° |
| I01 | C12 | C11 | 119.8° | 120.0° |
| C06 | C05 | C04 | 120.5° | 120.0° |
| C05 | C06 | C01 | 119.9° | 120.0° |
| C06 | C05 | H5 | 119.8° | 120.0° |
| C05 | C06 | H6 | 120.0° | 120.0° |
| C05 | C04 | O02 | 118.2° | 120.0° |
| C05 | C04 | C03 | 119.2° | 120.0° |
| C04 | C05 | H5 | 119.7° | 120.0° |
| C06 | C01 | O01 | 120.1° | 120.0° |
| C06 | C01 | C02 | 120.0° | 120.0° |
| C01 | C06 | H6 | 120.0° | 120.0° |
| C04 | O02 | C07 | 116.2° | 118.0° |
| O02 | C04 | C03 | 122.6° | 120.0° |
| O02 | C07 | C12 | 119.5° | 120.0° |
| O02 | C07 | C08 | 121.1° | 120.1° |
| C07 | C12 | C11 | 120.2° | 119.9° |
| C12 | C07 | C08 | 119.4° | 119.9° |
| C12 | C11 | C10 | 120.1° | 120.1° |
| C12 | C11 | H9 | 119.9° | 120.0° |
| C04 | C03 | C02 | 120.5° | 120.0° |
| C04 | C03 | H4 | 119.8° | 120.0° |
| C07 | C08 | C09 | 120.5° | 120.0° |
| C07 | C08 | H7 | 119.8° | 120.0° |
| C11 | C10 | C09 | 120.0° | 120.1° |
| C11 | C10 | C13 | 120.3° | 120.0° |
| C10 | C11 | H9 | 120.0° | 120.0° |
| O01 | C01 | C02 | 119.9° | 120.0° |
| C01 | O01 | H15 | 109.5° | 114.0° |
| C01 | C02 | C03 | 120.0° | 120.0° |
| C01 | C02 | H3 | 120.0° | 120.0° |
| C03 | C02 | H3 | 120.0° | 120.0° |
| C02 | C03 | H4 | 119.8° | 120.0° |
| C08 | C09 | C10 | 119.8° | 120.1° |
| C09 | C08 | H7 | 119.7° | 120.1° |
| C08 | C09 | H8 | 120.1° | 120.0° |
| C09 | C10 | C13 | 119.7° | 119.9° |
| C10 | C09 | H8 | 120.1° | 119.9° |
| C10 | C13 | C14 | 109.4° | 109.5° |
| C10 | C13 | H1 | 109.5° | 109.5° |
| C10 | C13 | H2 | 109.5° | 109.5° |
| C13 | C14 | N01 | 109.6° | 109.5° |
| C14 | C13 | H1 | 109.5° | 109.5° |
| C14 | C13 | H2 | 109.5° | 109.5° |
| C13 | C14 | H10 | 109.5° | 109.5° |
| C13 | C14 | H11 | 109.4° | 109.5° |
| N01 | C14 | H10 | 109.4° | 109.4° |
| N01 | C14 | H11 | 109.4° | 109.5° |
| C14 | N01 | H12 | 109.5° | 111.0° |
| C14 | N01 | H13 | 109.4° | 111.0° |
| H1 | C13 | H2 | 109.5° | 109.5° |
| H10 | C14 | H11 | 109.5° | 109.5° |
| H12 | N01 | H13 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| I01 | C12 | C07 | O02 | 1.6° | 0.6° |
| I01 | C12 | C07 | C11 | 179.4° | 179.7° |
| I01 | C12 | C07 | C08 | 179.1° | 180.0° |
| I01 | C12 | C11 | C10 | 180.0° | 179.7° |
| I01 | C12 | C11 | H9 | 0.0° | 0.3° |
| C06 | C05 | C04 | H5 | 180.0° | 179.4° |
| C05 | C06 | C01 | H6 | 180.0° | 179.4° |
| C06 | C05 | C04 | O02 | 179.7° | 179.7° |
| C06 | C05 | C04 | C03 | 0.1° | 0.3° |
| C05 | C06 | C01 | O01 | 179.9° | 179.8° |
| C05 | C06 | C01 | C02 | 0.0° | 0.5° |
| C04 | C05 | C06 | C01 | 0.1° | 0.6° |
| C05 | C04 | O02 | C03 | 179.6° | 179.9° |
| C05 | C04 | O02 | C07 | 168.6° | 67.6° |
| C05 | C04 | C03 | C02 | 0.0° | 0.0° |
| C05 | C04 | C03 | H4 | 180.0° | 179.9° |
| C04 | C05 | C06 | H6 | 179.9° | 180.0° |
| C06 | C01 | O01 | C02 | 179.9° | 179.7° |
| C06 | C01 | C02 | C03 | 0.2° | 0.2° |
| C06 | C01 | C02 | H3 | 179.9° | 179.7° |
| C01 | C06 | C05 | H5 | 179.9° | 180.0° |
| C06 | C01 | O01 | H15 | 180.0° | 90.3° |
| C04 | O02 | C07 | C12 | 103.6° | 174.4° |
| C04 | O02 | C07 | C08 | 79.0° | 6.2° |
| O02 | C04 | C03 | C02 | 179.5° | 179.9° |
| O02 | C04 | C03 | H4 | 0.4° | 0.0° |
| O02 | C04 | C05 | H5 | 0.3° | 0.3° |
| O02 | C07 | C12 | C08 | 177.5° | 179.4° |
| O02 | C07 | C12 | C11 | 179.0° | 179.7° |
| C07 | O02 | C04 | C03 | 11.8° | 112.3° |
| O02 | C07 | C08 | C09 | 179.2° | 180.0° |
| O02 | C07 | C08 | H7 | 0.8° | 0.6° |
| C07 | C12 | C11 | C10 | 0.6° | 0.0° |
| C12 | C07 | C08 | C09 | 1.8° | 0.6° |
| C12 | C07 | C08 | H7 | 178.2° | 180.0° |
| C07 | C12 | C11 | H9 | 179.4° | 180.0° |
| C11 | C12 | C07 | C08 | 1.5° | 0.3° |
| C12 | C11 | C10 | H9 | 180.0° | 180.0° |
| C12 | C11 | C10 | C09 | 0.2° | 0.1° |
| C12 | C11 | C10 | C13 | 179.8° | 179.7° |
| C04 | C03 | C02 | C01 | 0.2° | 0.0° |
| C04 | C03 | C02 | H4 | 180.0° | 180.0° |
| C04 | C03 | C02 | H3 | 179.8° | 180.0° |
| C03 | C04 | C05 | H5 | 179.9° | 179.8° |
| C07 | C08 | C09 | H7 | 180.0° | 179.4° |
| C07 | C08 | C09 | C10 | 1.0° | 0.6° |
| C07 | C08 | C09 | H8 | 179.0° | 179.4° |
| C11 | C10 | C09 | C08 | 0.0° | 0.2° |
| C11 | C10 | C09 | C13 | 179.6° | 179.8° |
| C11 | C10 | C13 | C14 | 148.8° | 90.3° |
| C11 | C10 | C13 | H1 | 91.2° | 29.7° |
| C11 | C10 | C13 | H2 | 28.8° | 149.7° |
| C11 | C10 | C09 | H8 | 180.0° | 179.7° |
| O01 | C01 | C02 | C03 | 179.8° | 179.9° |
| O01 | C01 | C02 | H3 | 0.2° | 0.0° |
| O01 | C01 | C06 | H6 | 0.1° | 0.4° |
| C01 | C02 | C03 | H3 | 180.0° | 180.0° |
| C01 | C02 | C03 | H4 | 179.8° | 180.0° |
| C02 | C01 | C06 | H6 | 180.0° | 179.9° |
| C02 | C01 | O01 | H15 | 0.0° | 90.0° |
| C08 | C09 | C10 | H8 | 180.0° | 179.9° |
| C08 | C09 | C10 | C13 | 179.6° | 180.0° |
| C09 | C10 | C13 | C14 | 30.8° | 90.0° |
| C09 | C10 | C13 | H1 | 89.2° | 150.0° |
| C09 | C10 | C13 | H2 | 150.8° | 30.0° |
| C10 | C09 | C08 | H7 | 179.0° | 179.9° |
| C09 | C10 | C11 | H9 | 179.8° | 180.0° |
| C10 | C13 | C14 | H1 | 120.0° | 120.0° |
| C10 | C13 | C14 | H2 | 120.0° | 120.0° |
| C10 | C13 | C14 | N01 | 66.9° | 180.0° |
| C10 | C13 | H1 | H2 | 120.0° | 120.0° |
| C13 | C10 | C09 | H8 | 0.4° | 0.1° |
| C13 | C10 | C11 | H9 | 0.2° | 0.2° |
| C10 | C13 | C14 | H10 | 53.1° | 60.0° |
| C10 | C13 | C14 | H11 | 173.1° | 60.0° |
| C13 | C14 | N01 | H10 | 120.0° | 120.0° |
| C13 | C14 | N01 | H11 | 120.0° | 120.0° |
| C14 | C13 | H1 | H2 | 120.1° | 120.0° |
| C13 | C14 | H10 | H11 | 120.0° | 120.1° |
| C13 | C14 | N01 | H12 | 180.0° | 56.0° |
| C13 | C14 | N01 | H13 | 60.0° | 180.0° |
| N01 | C14 | C13 | H1 | 173.1° | 60.0° |
| N01 | C14 | C13 | H2 | 53.1° | 60.0° |
| N01 | C14 | H10 | H11 | 119.9° | 120.0° |
| C14 | N01 | H12 | H13 | 120.0° | 124.0° |
| H1 | C13 | C14 | H10 | 66.9° | 180.0° |
| H1 | C13 | C14 | H11 | 53.1° | 60.0° |
| H2 | C13 | C14 | H10 | 173.1° | 59.9° |
| H2 | C13 | C14 | H11 | 66.9° | 180.0° |
| H3 | C02 | C03 | H4 | 0.1° | 0.1° |
| H5 | C05 | C06 | H6 | 0.1° | 0.6° |
| H7 | C08 | C09 | H8 | 1.0° | 0.0° |
| H10 | C14 | N01 | H12 | 60.0° | 63.9° |
| H10 | C14 | N01 | H13 | 180.0° | 60.1° |
| H11 | C14 | N01 | H12 | 60.0° | 176.1° |
| H11 | C14 | N01 | H13 | 60.0° | 59.9° |
