A1CFG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | doub | 1.21Å | 1.26Å | |
| C07 | C08 | doub | 1.38Å | 1.42Å | Aromatic |
| C07 | C06 | sing | 1.38Å | 1.43Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.41Å | Aromatic |
| C05 | C06 | sing | 1.51Å | 1.54Å | |
| C05 | N04 | sing | 1.47Å | 1.46Å | |
| C06 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C02 | N15 | sing | 1.35Å | 1.42Å | |
| C02 | C03 | sing | 1.51Å | 1.52Å | |
| C09 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| N15 | C14 | doub | 1.29Å | 1.50Å | |
| C11 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| C11 | F12 | sing | 1.35Å | 1.43Å | |
| C03 | N04 | sing | 1.47Å | 1.51Å | |
| N04 | C13 | sing | 1.47Å | 1.50Å | |
| C14 | C13 | sing | 1.51Å | 1.54Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C05 | H7 | sing | 1.09Å | 1.10Å | |
| C05 | H8 | sing | 1.09Å | 1.10Å | |
| C07 | H9 | sing | 1.08Å | 1.08Å | |
| C08 | H10 | sing | 1.08Å | 1.08Å | |
| C09 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | N15 | 118.8° | 119.6° |
| O01 | C02 | C03 | 119.9° | 119.8° |
| C08 | C07 | C06 | 121.7° | 120.1° |
| C07 | C08 | C09 | 119.2° | 120.0° |
| C08 | C07 | H9 | 119.2° | 120.0° |
| C07 | C08 | H10 | 120.4° | 120.0° |
| C07 | C06 | C05 | 118.9° | 120.0° |
| C07 | C06 | C11 | 114.3° | 119.9° |
| C06 | C07 | H9 | 119.2° | 120.0° |
| C08 | C09 | C10 | 120.0° | 120.0° |
| C09 | C08 | H10 | 120.4° | 120.0° |
| C08 | C09 | H11 | 120.0° | 120.0° |
| C06 | C05 | N04 | 117.0° | 109.5° |
| C05 | C06 | C11 | 126.7° | 120.0° |
| C06 | C05 | H7 | 107.5° | 109.5° |
| C06 | C05 | H8 | 107.5° | 109.4° |
| C05 | N04 | C03 | 109.7° | 111.0° |
| C05 | N04 | C13 | 112.3° | 111.0° |
| N04 | C05 | H7 | 107.6° | 109.5° |
| N04 | C05 | H8 | 107.6° | 109.5° |
| C06 | C11 | C10 | 127.7° | 120.0° |
| C06 | C11 | F12 | 117.8° | 120.0° |
| N15 | C02 | C03 | 121.3° | 120.6° |
| C02 | N15 | C14 | 118.5° | 122.0° |
| C02 | C03 | N04 | 112.7° | 109.0° |
| C02 | C03 | H4 | 108.7° | 109.6° |
| C02 | C03 | H5 | 108.7° | 109.5° |
| C09 | C10 | C11 | 117.0° | 120.0° |
| C09 | C10 | H1 | 121.5° | 120.0° |
| C10 | C09 | H11 | 120.0° | 120.0° |
| N15 | C14 | C13 | 116.5° | 121.4° |
| N15 | C14 | H12 | 121.7° | 119.3° |
| C10 | C11 | F12 | 114.5° | 120.0° |
| C11 | C10 | H1 | 121.5° | 120.0° |
| C03 | N04 | C13 | 106.6° | 110.1° |
| N04 | C03 | H4 | 108.7° | 109.6° |
| N04 | C03 | H5 | 108.7° | 109.6° |
| N04 | C13 | C14 | 115.3° | 109.4° |
| N04 | C13 | H2 | 108.0° | 109.5° |
| N04 | C13 | H3 | 108.0° | 109.5° |
| C14 | C13 | H2 | 108.0° | 109.5° |
| C14 | C13 | H3 | 108.0° | 109.5° |
| C13 | C14 | H12 | 121.7° | 119.4° |
| H2 | C13 | H3 | 109.5° | 109.5° |
| H4 | C03 | H5 | 109.5° | 109.6° |
| H7 | C05 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | N15 | C03 | 177.8° | 180.0° |
| O01 | C02 | N15 | C14 | 179.3° | 179.9° |
| O01 | C02 | C03 | N04 | 147.2° | 152.0° |
| O01 | C02 | C03 | H4 | 26.8° | 88.1° |
| O01 | C02 | C03 | H5 | 92.3° | 32.1° |
| C08 | C07 | C06 | H9 | 180.0° | 179.7° |
| C07 | C08 | C09 | H10 | 180.0° | 179.8° |
| C08 | C07 | C06 | C05 | 179.7° | 179.8° |
| C08 | C07 | C06 | C11 | 1.5° | 0.3° |
| C07 | C08 | C09 | C10 | 0.8° | 0.0° |
| C07 | C08 | C09 | H11 | 179.3° | 179.9° |
| C06 | C07 | C08 | C09 | 1.3° | 0.2° |
| C07 | C06 | C05 | C11 | 177.9° | 180.0° |
| C07 | C06 | C05 | N04 | 135.1° | 100.0° |
| C07 | C06 | C11 | C10 | 1.4° | 0.0° |
| C07 | C06 | C11 | F12 | 179.6° | 180.0° |
| C07 | C06 | C05 | H7 | 103.8° | 140.0° |
| C07 | C06 | C05 | H8 | 14.0° | 20.0° |
| C06 | C07 | C08 | H10 | 178.7° | 180.0° |
| C08 | C09 | C10 | H11 | 180.0° | 179.9° |
| C08 | C09 | C10 | C11 | 0.6° | 0.3° |
| C08 | C09 | C10 | H1 | 179.4° | 180.0° |
| C09 | C08 | C07 | H9 | 178.7° | 179.9° |
| C06 | C05 | N04 | H7 | 121.1° | 120.0° |
| C06 | C05 | N04 | H8 | 121.1° | 120.0° |
| C05 | C06 | C11 | C10 | 179.5° | 180.0° |
| C05 | C06 | C11 | F12 | 1.5° | 0.0° |
| C06 | C05 | N04 | C03 | 169.7° | 170.0° |
| C06 | C05 | N04 | C13 | 71.9° | 67.2° |
| C06 | C05 | H7 | H8 | 116.6° | 120.0° |
| C05 | C06 | C07 | H9 | 0.3° | 0.1° |
| N04 | C05 | C06 | C11 | 46.9° | 80.0° |
| C05 | N04 | C03 | C02 | 64.1° | 178.9° |
| C05 | N04 | C03 | C13 | 121.8° | 123.3° |
| C05 | N04 | C13 | C14 | 63.0° | 179.4° |
| C05 | N04 | C13 | H2 | 57.8° | 59.5° |
| C05 | N04 | C13 | H3 | 176.1° | 60.6° |
| C05 | N04 | C03 | H4 | 56.4° | 59.0° |
| C05 | N04 | C03 | H5 | 175.4° | 61.3° |
| N04 | C05 | H7 | H8 | 116.6° | 120.0° |
| C06 | C11 | C10 | C09 | 1.0° | 0.3° |
| C06 | C11 | C10 | F12 | 179.0° | 180.0° |
| C06 | C11 | C10 | H1 | 179.0° | 180.0° |
| C11 | C06 | C05 | H7 | 74.2° | 40.0° |
| C11 | C06 | C05 | H8 | 168.0° | 160.0° |
| C11 | C06 | C07 | H9 | 178.4° | 180.0° |
| N15 | C02 | C03 | N04 | 30.5° | 28.0° |
| C02 | N15 | C14 | C13 | 3.3° | 0.2° |
| N15 | C02 | C03 | H4 | 151.0° | 91.9° |
| N15 | C02 | C03 | H5 | 90.0° | 147.8° |
| C02 | N15 | C14 | H12 | 176.7° | 179.8° |
| C03 | C02 | N15 | C14 | 1.5° | 0.1° |
| C02 | C03 | N04 | H4 | 120.5° | 119.9° |
| C02 | C03 | N04 | H5 | 120.5° | 119.8° |
| C02 | C03 | N04 | C13 | 57.7° | 55.6° |
| C02 | C03 | H4 | H5 | 118.6° | 120.2° |
| C09 | C10 | C11 | H1 | 180.0° | 179.7° |
| C09 | C10 | C11 | F12 | 180.0° | 179.7° |
| C10 | C09 | C08 | H10 | 179.3° | 179.7° |
| N15 | C14 | C13 | N04 | 27.6° | 28.7° |
| N15 | C14 | C13 | H12 | 180.0° | 180.0° |
| N15 | C14 | C13 | H2 | 148.4° | 91.3° |
| N15 | C14 | C13 | H3 | 93.3° | 148.7° |
| C11 | C10 | C09 | H11 | 179.5° | 179.8° |
| F12 | C11 | C10 | H1 | 0.0° | 0.0° |
| C03 | N04 | C13 | C14 | 57.2° | 56.1° |
| C03 | N04 | C13 | H2 | 178.0° | 63.8° |
| C03 | N04 | C13 | H3 | 63.7° | 176.1° |
| N04 | C03 | H4 | H5 | 118.5° | 120.3° |
| C03 | N04 | C05 | H7 | 48.6° | 70.0° |
| C03 | N04 | C05 | H8 | 69.2° | 50.0° |
| N04 | C13 | C14 | H2 | 120.8° | 120.0° |
| N04 | C13 | C14 | H3 | 120.8° | 120.0° |
| N04 | C13 | H2 | H3 | 117.4° | 120.1° |
| C13 | N04 | C03 | H4 | 178.2° | 64.3° |
| C13 | N04 | C03 | H5 | 62.8° | 175.4° |
| C13 | N04 | C05 | H7 | 167.0° | 52.8° |
| C13 | N04 | C05 | H8 | 49.2° | 172.8° |
| N04 | C13 | C14 | H12 | 152.5° | 151.3° |
| C14 | C13 | H2 | H3 | 117.3° | 120.0° |
| H1 | C10 | C09 | H11 | 0.5° | 0.1° |
| H2 | C13 | C14 | H12 | 31.6° | 88.8° |
| H3 | C13 | C14 | H12 | 86.7° | 31.3° |
| H9 | C07 | C08 | H10 | 1.3° | 0.3° |
| H10 | C08 | C09 | H11 | 0.7° | 0.2° |
