A1IFR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | C03 | sing | 1.53Å | 1.53Å | |
| C12 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C09 | C04 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C03 | sing | 1.51Å | 1.53Å | |
| C04 | C05 | doub | 1.38Å | 1.41Å | Aromatic |
| C08 | C05 | sing | 1.38Å | 1.41Å | Aromatic |
| C08 | C14 | sing | 1.51Å | 1.51Å | |
| C13 | C06 | doub | 1.35Å | 1.36Å | Aromatic |
| C13 | N02 | sing | 1.34Å | 1.37Å | Aromatic |
| C03 | C06 | sing | 1.51Å | 1.51Å | |
| C05 | C10 | sing | 1.51Å | 1.52Å | |
| C06 | N01 | sing | 1.37Å | 1.39Å | Aromatic |
| N02 | C15 | doub | 1.30Å | 1.33Å | Aromatic |
| N01 | C15 | sing | 1.35Å | 1.32Å | Aromatic |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C07 | H7 | sing | 1.09Å | 1.10Å | |
| C07 | H8 | sing | 1.09Å | 1.10Å | |
| C07 | H9 | sing | 1.09Å | 1.10Å | |
| C09 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| N01 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C03 | C04 | 113.3° | 109.5° |
| C07 | C03 | C06 | 110.7° | 109.4° |
| C07 | C03 | H6 | 106.7° | 109.5° |
| C03 | C07 | H7 | 109.5° | 109.5° |
| C03 | C07 | H8 | 109.5° | 109.4° |
| C03 | C07 | H9 | 109.4° | 109.5° |
| C09 | C12 | C11 | 119.7° | 120.0° |
| C12 | C09 | C04 | 121.1° | 120.0° |
| C12 | C09 | H10 | 119.4° | 120.0° |
| C09 | C12 | H12 | 120.2° | 120.0° |
| C12 | C11 | C08 | 120.9° | 120.0° |
| C12 | C11 | H11 | 119.5° | 120.0° |
| C11 | C12 | H12 | 120.1° | 120.0° |
| C09 | C04 | C03 | 119.5° | 120.0° |
| C09 | C04 | C05 | 119.1° | 120.0° |
| C04 | C09 | H10 | 119.5° | 120.0° |
| C11 | C08 | C05 | 119.5° | 120.0° |
| C11 | C08 | C14 | 119.1° | 120.0° |
| C08 | C11 | H11 | 119.5° | 120.0° |
| C03 | C04 | C05 | 121.3° | 120.0° |
| C04 | C03 | C06 | 112.0° | 109.5° |
| C04 | C03 | H6 | 106.7° | 109.5° |
| C04 | C05 | C08 | 119.6° | 120.0° |
| C04 | C05 | C10 | 121.3° | 120.0° |
| C05 | C08 | C14 | 121.4° | 120.0° |
| C08 | C05 | C10 | 119.1° | 120.0° |
| C08 | C14 | H13 | 109.5° | 109.5° |
| C08 | C14 | H14 | 109.5° | 109.5° |
| C08 | C14 | H15 | 109.5° | 109.5° |
| C06 | C13 | N02 | 106.3° | 108.0° |
| C13 | C06 | C03 | 129.4° | 126.6° |
| C13 | C06 | N01 | 109.4° | 106.8° |
| C06 | C13 | H4 | 126.9° | 126.0° |
| C13 | N02 | C15 | 107.4° | 109.3° |
| N02 | C13 | H4 | 126.9° | 126.0° |
| C03 | C06 | N01 | 121.2° | 126.6° |
| C06 | C03 | H6 | 107.0° | 109.5° |
| C05 | C10 | H1 | 109.5° | 109.5° |
| C05 | C10 | H2 | 109.4° | 109.5° |
| C05 | C10 | H3 | 109.4° | 109.4° |
| C06 | N01 | C15 | 105.0° | 107.2° |
| C06 | N01 | H16 | 127.5° | 126.3° |
| N02 | C15 | N01 | 111.9° | 108.7° |
| N02 | C15 | H5 | 124.0° | 125.7° |
| N01 | C15 | H5 | 124.1° | 125.6° |
| C15 | N01 | H16 | 127.5° | 126.5° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H1 | C10 | H3 | 109.5° | 109.4° |
| H2 | C10 | H3 | 109.5° | 109.5° |
| H7 | C07 | H8 | 109.4° | 109.5° |
| H7 | C07 | H9 | 109.5° | 109.5° |
| H8 | C07 | H9 | 109.5° | 109.5° |
| H13 | C14 | H14 | 109.5° | 109.5° |
| H13 | C14 | H15 | 109.5° | 109.5° |
| H14 | C14 | H15 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C03 | C04 | C09 | 89.5° | 53.5° |
| C07 | C03 | C04 | C06 | 126.1° | 119.9° |
| C07 | C03 | C04 | H6 | 117.1° | 120.1° |
| C07 | C03 | C04 | C05 | 89.7° | 126.8° |
| C07 | C03 | C06 | C13 | 4.3° | 83.4° |
| C07 | C03 | C06 | H6 | 115.9° | 120.0° |
| C07 | C03 | C06 | N01 | 178.8° | 96.6° |
| C03 | C07 | H7 | H8 | 120.0° | 120.0° |
| C03 | C07 | H7 | H9 | 120.0° | 120.1° |
| C03 | C07 | H8 | H9 | 120.0° | 120.0° |
| C09 | C12 | C11 | H12 | 180.0° | 180.0° |
| C12 | C09 | C04 | H10 | 180.0° | 179.9° |
| C09 | C12 | C11 | C08 | 0.7° | 0.3° |
| C12 | C09 | C04 | C03 | 178.0° | 179.9° |
| C12 | C09 | C04 | C05 | 1.2° | 0.4° |
| C09 | C12 | C11 | H11 | 179.3° | 180.0° |
| C11 | C12 | C09 | C04 | 0.0° | 0.1° |
| C12 | C11 | C08 | H11 | 180.0° | 179.7° |
| C12 | C11 | C08 | C05 | 0.1° | 0.3° |
| C12 | C11 | C08 | C14 | 179.8° | 179.7° |
| C11 | C12 | C09 | H10 | 180.0° | 180.0° |
| C09 | C04 | C03 | C05 | 179.1° | 179.6° |
| C09 | C04 | C05 | C08 | 1.7° | 0.4° |
| C09 | C04 | C03 | C06 | 36.6° | 66.4° |
| C09 | C04 | C05 | C10 | 174.5° | 179.7° |
| C09 | C04 | C03 | H6 | 153.4° | 173.6° |
| C04 | C09 | C12 | H12 | 180.0° | 180.0° |
| C11 | C08 | C05 | C04 | 1.0° | 0.0° |
| C11 | C08 | C05 | C14 | 179.6° | 179.9° |
| C11 | C08 | C05 | C10 | 175.2° | 179.9° |
| C08 | C11 | C12 | H12 | 179.3° | 179.7° |
| C11 | C08 | C14 | H13 | 89.8° | 90.1° |
| C11 | C08 | C14 | H14 | 150.2° | 30.0° |
| C11 | C08 | C14 | H15 | 30.2° | 150.0° |
| C03 | C04 | C05 | C08 | 177.4° | 180.0° |
| C04 | C03 | C06 | C13 | 131.8° | 36.6° |
| C04 | C03 | C06 | H6 | 116.6° | 120.0° |
| C03 | C04 | C05 | C10 | 6.3° | 0.1° |
| C04 | C03 | C06 | N01 | 51.3° | 143.4° |
| C04 | C03 | C07 | H7 | 180.0° | 180.0° |
| C04 | C03 | C07 | H8 | 60.0° | 60.0° |
| C04 | C03 | C07 | H9 | 60.0° | 60.0° |
| C03 | C04 | C09 | H10 | 2.0° | 0.1° |
| C04 | C05 | C08 | C10 | 176.3° | 179.9° |
| C04 | C05 | C08 | C14 | 178.6° | 179.9° |
| C05 | C04 | C03 | C06 | 144.2° | 113.2° |
| C04 | C05 | C10 | H1 | 88.0° | 84.7° |
| C04 | C05 | C10 | H2 | 151.9° | 155.3° |
| C04 | C05 | C10 | H3 | 32.0° | 35.2° |
| C05 | C04 | C03 | H6 | 27.5° | 6.8° |
| C05 | C04 | C09 | H10 | 178.8° | 179.7° |
| C08 | C05 | C10 | H1 | 88.2° | 95.4° |
| C08 | C05 | C10 | H2 | 31.8° | 24.6° |
| C08 | C05 | C10 | H3 | 151.8° | 144.7° |
| C05 | C08 | C11 | H11 | 179.8° | 180.0° |
| C05 | C08 | C14 | H13 | 89.8° | 90.0° |
| C05 | C08 | C14 | H14 | 30.2° | 150.0° |
| C05 | C08 | C14 | H15 | 150.2° | 30.0° |
| C14 | C08 | C05 | C10 | 5.1° | 0.0° |
| C14 | C08 | C11 | H11 | 0.2° | 0.0° |
| C08 | C14 | H13 | H14 | 120.0° | 120.0° |
| C08 | C14 | H13 | H15 | 120.0° | 120.0° |
| C08 | C14 | H14 | H15 | 120.0° | 120.0° |
| C06 | C13 | N02 | H4 | 180.0° | 179.8° |
| C13 | C06 | C03 | N01 | 177.0° | 180.0° |
| C06 | C13 | N02 | C15 | 0.6° | 0.0° |
| C13 | C06 | N01 | C15 | 0.2° | 0.0° |
| C13 | C06 | C03 | H6 | 111.6° | 156.6° |
| C13 | C06 | N01 | H16 | 179.8° | 179.9° |
| N02 | C13 | C06 | C03 | 177.7° | 180.0° |
| N02 | C13 | C06 | N01 | 0.5° | 0.0° |
| C13 | N02 | C15 | N01 | 0.5° | 0.0° |
| C13 | N02 | C15 | H5 | 179.5° | 180.0° |
| C03 | C06 | N01 | C15 | 177.7° | 180.0° |
| C03 | C06 | C13 | H4 | 2.3° | 0.2° |
| C06 | C03 | C07 | H7 | 53.2° | 60.0° |
| C06 | C03 | C07 | H8 | 173.2° | 180.0° |
| C06 | C03 | C07 | H9 | 66.8° | 60.0° |
| C03 | C06 | N01 | H16 | 2.3° | 0.1° |
| C05 | C10 | H1 | H2 | 120.0° | 120.0° |
| C05 | C10 | H1 | H3 | 120.0° | 119.9° |
| C05 | C10 | H2 | H3 | 120.0° | 120.0° |
| C06 | N01 | C15 | N02 | 0.2° | 0.0° |
| C06 | N01 | C15 | H16 | 180.0° | 179.9° |
| N01 | C06 | C13 | H4 | 179.5° | 179.8° |
| C06 | N01 | C15 | H5 | 179.8° | 180.0° |
| N01 | C06 | C03 | H6 | 65.3° | 23.4° |
| N02 | C15 | N01 | H5 | 180.0° | 180.0° |
| C15 | N02 | C13 | H4 | 179.4° | 179.8° |
| N02 | C15 | N01 | H16 | 179.8° | 179.9° |
| H1 | C10 | H2 | H3 | 120.0° | 120.0° |
| H5 | C15 | N01 | H16 | 0.2° | 0.1° |
| H6 | C03 | C07 | H7 | 62.8° | 60.0° |
| H6 | C03 | C07 | H8 | 57.2° | 60.0° |
| H6 | C03 | C07 | H9 | 177.1° | 180.0° |
| H7 | C07 | H8 | H9 | 120.0° | 120.0° |
| H10 | C09 | C12 | H12 | 0.1° | 0.1° |
| H11 | C11 | C12 | H12 | 0.7° | 0.0° |
| H13 | C14 | H14 | H15 | 120.0° | 120.0° |
