A1CFQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F23 | C03 | sing | 1.35Å | 1.38Å | |
| C02 | C03 | doub | 1.39Å | 1.39Å | Aromatic |
| C02 | C01 | sing | 1.38Å | 1.40Å | Aromatic |
| C03 | C04 | sing | 1.39Å | 1.40Å | Aromatic |
| C01 | C06 | doub | 1.39Å | 1.41Å | Aromatic |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| C20 | N19 | sing | 1.46Å | 1.46Å | |
| C21 | C16 | sing | 1.51Å | 1.52Å | |
| C04 | F22 | sing | 1.35Å | 1.36Å | |
| C04 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| N19 | C18 | sing | 1.47Å | 1.45Å | |
| C06 | C05 | sing | 1.39Å | 1.42Å | Aromatic |
| C06 | C07 | sing | 1.48Å | 1.59Å | |
| C16 | C07 | doub | 1.34Å | 1.39Å | |
| C16 | C17 | sing | 1.51Å | 1.54Å | |
| C07 | C08 | sing | 1.48Å | 1.55Å | |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| C08 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C08 | C09 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.37Å | Aromatic |
| C10 | F15 | sing | 1.35Å | 1.36Å | |
| C11 | F14 | sing | 1.35Å | 1.35Å | |
| C01 | H011 | sing | 1.08Å | 1.08Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| N19 | H1 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F23 | C03 | C02 | 120.6° | 119.9° |
| F23 | C03 | C04 | 120.4° | 119.9° |
| C03 | C02 | C01 | 119.5° | 120.1° |
| C02 | C03 | C04 | 119.0° | 120.2° |
| C03 | C02 | H021 | 120.2° | 119.9° |
| C02 | C01 | C06 | 122.6° | 120.0° |
| C02 | C01 | H011 | 118.7° | 120.0° |
| C01 | C02 | H021 | 120.2° | 120.0° |
| C03 | C04 | F22 | 119.1° | 120.0° |
| C03 | C04 | C05 | 121.5° | 120.0° |
| C01 | C06 | C05 | 116.6° | 119.8° |
| C01 | C06 | C07 | 123.7° | 120.1° |
| C06 | C01 | H011 | 118.7° | 120.0° |
| C21 | C20 | N19 | 111.2° | 109.4° |
| C20 | C21 | C16 | 119.9° | 108.3° |
| C21 | C20 | H202 | 109.0° | 109.4° |
| C21 | C20 | H201 | 109.0° | 109.5° |
| C20 | C21 | H211 | 106.8° | 109.7° |
| C20 | C21 | H212 | 106.8° | 109.7° |
| C20 | N19 | C18 | 108.0° | 111.5° |
| N19 | C20 | H202 | 109.0° | 109.5° |
| N19 | C20 | H201 | 109.1° | 109.4° |
| C20 | N19 | H1 | 109.9° | 111.0° |
| C21 | C16 | C07 | 125.8° | 121.1° |
| C21 | C16 | C17 | 111.1° | 117.8° |
| C16 | C21 | H211 | 106.8° | 109.7° |
| C16 | C21 | H212 | 106.8° | 109.8° |
| F22 | C04 | C05 | 119.4° | 120.0° |
| C04 | C05 | C06 | 120.7° | 119.9° |
| C04 | C05 | H051 | 119.7° | 120.0° |
| N19 | C18 | C17 | 114.8° | 109.4° |
| N19 | C18 | H181 | 108.1° | 109.5° |
| N19 | C18 | H182 | 108.1° | 109.5° |
| C18 | N19 | H1 | 109.8° | 110.9° |
| C05 | C06 | C07 | 119.6° | 120.1° |
| C06 | C05 | H051 | 119.6° | 120.1° |
| C06 | C07 | C16 | 128.5° | 119.9° |
| C06 | C07 | C08 | 112.2° | 120.1° |
| C07 | C16 | C17 | 123.0° | 121.1° |
| C16 | C07 | C08 | 119.2° | 120.0° |
| C16 | C17 | C18 | 120.5° | 108.3° |
| C16 | C17 | H171 | 106.6° | 109.7° |
| C16 | C17 | H172 | 106.6° | 109.7° |
| C07 | C08 | C13 | 119.9° | 120.0° |
| C07 | C08 | C09 | 120.5° | 120.1° |
| C18 | C17 | H171 | 106.7° | 109.7° |
| C18 | C17 | H172 | 106.6° | 109.8° |
| C17 | C18 | H181 | 108.1° | 109.5° |
| C17 | C18 | H182 | 108.1° | 109.4° |
| C13 | C08 | C09 | 119.6° | 119.8° |
| C08 | C13 | C12 | 120.5° | 119.9° |
| C08 | C13 | H131 | 119.8° | 120.0° |
| C08 | C09 | C10 | 119.9° | 119.9° |
| C08 | C09 | H091 | 120.1° | 120.1° |
| C13 | C12 | C11 | 120.1° | 120.2° |
| C13 | C12 | H121 | 120.0° | 119.9° |
| C12 | C13 | H131 | 119.7° | 120.1° |
| C09 | C10 | C11 | 120.2° | 120.0° |
| C09 | C10 | F15 | 120.3° | 120.0° |
| C10 | C09 | H091 | 120.0° | 120.0° |
| C12 | C11 | C10 | 119.7° | 120.2° |
| C12 | C11 | F14 | 120.0° | 119.9° |
| C11 | C12 | H121 | 119.9° | 119.9° |
| C11 | C10 | F15 | 119.5° | 120.0° |
| C10 | C11 | F14 | 120.3° | 119.9° |
| H171 | C17 | H172 | 109.5° | 109.7° |
| H181 | C18 | H182 | 109.5° | 109.5° |
| H202 | C20 | H201 | 109.5° | 109.5° |
| H211 | C21 | H212 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F23 | C03 | C02 | C04 | 179.8° | 180.0° |
| F23 | C03 | C02 | C01 | 180.0° | 180.0° |
| F23 | C03 | C04 | F22 | 0.2° | 0.0° |
| F23 | C03 | C04 | C05 | 179.9° | 179.9° |
| F23 | C03 | C02 | H021 | 0.0° | 0.0° |
| C03 | C02 | C01 | H021 | 180.0° | 180.0° |
| C03 | C02 | C01 | C06 | 1.3° | 0.0° |
| C02 | C03 | C04 | F22 | 179.9° | 180.0° |
| C02 | C03 | C04 | C05 | 0.0° | 0.1° |
| C03 | C02 | C01 | H011 | 178.7° | 179.7° |
| C01 | C02 | C03 | C04 | 0.2° | 0.0° |
| C02 | C01 | C06 | H011 | 180.0° | 179.7° |
| C02 | C01 | C06 | C05 | 2.1° | 0.0° |
| C02 | C01 | C06 | C07 | 178.5° | 179.7° |
| C03 | C04 | F22 | C05 | 179.9° | 179.9° |
| C03 | C04 | C05 | C06 | 0.9° | 0.1° |
| C04 | C03 | C02 | H021 | 179.8° | 180.0° |
| C03 | C04 | C05 | H051 | 179.1° | 180.0° |
| C01 | C06 | C05 | C04 | 1.9° | 0.1° |
| C01 | C06 | C05 | C07 | 176.5° | 179.7° |
| C01 | C06 | C07 | C16 | 34.2° | 115.0° |
| C01 | C06 | C07 | C08 | 143.4° | 64.9° |
| C06 | C01 | C02 | H021 | 178.7° | 180.0° |
| C01 | C06 | C05 | H051 | 178.1° | 180.0° |
| C21 | C20 | N19 | H202 | 120.3° | 120.0° |
| C21 | C20 | N19 | H201 | 120.2° | 120.0° |
| C20 | C21 | C16 | H211 | 121.4° | 119.7° |
| C20 | C21 | C16 | H212 | 121.5° | 119.7° |
| C21 | C20 | N19 | C18 | 64.4° | 65.6° |
| C20 | C21 | C16 | C07 | 163.7° | 131.0° |
| C20 | C21 | C16 | C17 | 18.1° | 48.7° |
| C21 | C20 | H202 | H201 | 119.2° | 120.0° |
| C20 | C21 | H211 | H212 | 115.3° | 120.6° |
| C21 | C20 | N19 | H1 | 175.8° | 170.2° |
| N19 | C20 | C21 | C16 | 46.8° | 53.8° |
| C20 | N19 | C18 | H1 | 119.8° | 124.2° |
| C20 | N19 | C18 | C17 | 57.1° | 65.6° |
| C20 | N19 | C18 | H181 | 63.7° | 174.4° |
| C20 | N19 | C18 | H182 | 177.8° | 54.4° |
| N19 | C20 | H202 | H201 | 119.2° | 120.0° |
| N19 | C20 | C21 | H211 | 74.7° | 173.5° |
| N19 | C20 | C21 | H212 | 168.2° | 65.9° |
| C21 | C16 | C07 | C06 | 0.4° | 0.3° |
| C21 | C16 | C07 | C17 | 178.0° | 179.7° |
| C21 | C16 | C07 | C08 | 177.9° | 179.7° |
| C21 | C16 | C17 | C18 | 9.9° | 48.7° |
| C21 | C16 | C17 | H171 | 111.7° | 70.9° |
| C21 | C16 | C17 | H172 | 131.4° | 168.5° |
| C16 | C21 | C20 | H202 | 73.5° | 66.2° |
| C16 | C21 | C20 | H201 | 167.0° | 173.8° |
| C16 | C21 | H211 | H212 | 115.3° | 120.6° |
| F22 | C04 | C05 | C06 | 179.2° | 180.0° |
| F22 | C04 | C05 | H051 | 0.8° | 0.1° |
| C04 | C05 | C06 | H051 | 180.0° | 179.9° |
| C04 | C05 | C06 | C07 | 178.4° | 179.6° |
| N19 | C18 | C17 | C16 | 30.7° | 53.7° |
| N19 | C18 | C17 | H181 | 120.8° | 120.1° |
| N19 | C18 | C17 | H182 | 120.8° | 120.0° |
| N19 | C18 | C17 | H171 | 90.9° | 65.9° |
| N19 | C18 | C17 | H172 | 152.2° | 173.5° |
| N19 | C18 | H181 | H182 | 117.6° | 120.1° |
| C18 | N19 | C20 | H202 | 55.8° | 54.4° |
| C18 | N19 | C20 | H201 | 175.3° | 174.4° |
| C05 | C06 | C07 | C16 | 149.6° | 65.2° |
| C05 | C06 | C07 | C08 | 32.8° | 114.8° |
| C05 | C06 | C01 | H011 | 177.8° | 179.8° |
| C06 | C07 | C16 | C08 | 177.4° | 180.0° |
| C06 | C07 | C16 | C17 | 177.6° | 180.0° |
| C06 | C07 | C08 | C13 | 80.5° | 65.0° |
| C06 | C07 | C08 | C09 | 98.5° | 115.2° |
| C07 | C06 | C01 | H011 | 1.5° | 0.0° |
| C07 | C06 | C05 | H051 | 1.6° | 0.3° |
| C07 | C16 | C17 | C18 | 171.9° | 131.0° |
| C16 | C07 | C08 | C13 | 97.3° | 115.0° |
| C16 | C07 | C08 | C09 | 83.6° | 64.7° |
| C07 | C16 | C17 | H171 | 66.6° | 109.4° |
| C07 | C16 | C17 | H172 | 50.3° | 11.2° |
| C07 | C16 | C21 | H211 | 74.9° | 11.3° |
| C07 | C16 | C21 | H212 | 42.2° | 109.3° |
| C17 | C16 | C07 | C08 | 0.2° | 0.0° |
| C16 | C17 | C18 | H171 | 121.5° | 119.7° |
| C16 | C17 | C18 | H172 | 121.6° | 119.8° |
| C16 | C17 | H171 | H172 | 115.0° | 120.6° |
| C16 | C17 | C18 | H181 | 90.1° | 173.8° |
| C16 | C17 | C18 | H182 | 151.4° | 66.2° |
| C17 | C16 | C21 | H211 | 103.3° | 168.4° |
| C17 | C16 | C21 | H212 | 139.6° | 71.0° |
| C07 | C08 | C13 | C09 | 179.0° | 179.8° |
| C07 | C08 | C13 | C12 | 179.7° | 179.7° |
| C07 | C08 | C09 | C10 | 179.8° | 180.0° |
| C07 | C08 | C09 | H091 | 0.2° | 0.0° |
| C07 | C08 | C13 | H131 | 0.2° | 0.1° |
| C18 | C17 | H171 | H172 | 115.0° | 120.6° |
| C17 | C18 | H181 | H182 | 117.6° | 119.9° |
| C17 | C18 | N19 | H1 | 176.9° | 170.2° |
| C08 | C13 | C12 | H131 | 180.0° | 179.7° |
| C13 | C08 | C09 | C10 | 0.8° | 0.3° |
| C08 | C13 | C12 | C11 | 0.3° | 0.6° |
| C13 | C08 | C09 | H091 | 179.2° | 179.8° |
| C08 | C13 | C12 | H121 | 179.7° | 179.7° |
| C09 | C08 | C13 | C12 | 0.7° | 0.5° |
| C08 | C09 | C10 | H091 | 180.0° | 180.0° |
| C08 | C09 | C10 | C11 | 0.5° | 0.0° |
| C08 | C09 | C10 | F15 | 179.6° | 180.0° |
| C09 | C08 | C13 | H131 | 179.3° | 179.7° |
| C13 | C12 | C11 | H121 | 180.0° | 179.7° |
| C13 | C12 | C11 | C10 | 0.0° | 0.4° |
| C13 | C12 | C11 | F14 | 180.0° | 179.7° |
| C09 | C10 | C11 | C12 | 0.1° | 0.1° |
| C09 | C10 | C11 | F15 | 179.9° | 180.0° |
| C09 | C10 | C11 | F14 | 179.9° | 180.0° |
| C12 | C11 | C10 | F14 | 180.0° | 179.9° |
| C12 | C11 | C10 | F15 | 180.0° | 179.9° |
| C11 | C12 | C13 | H131 | 179.7° | 179.7° |
| C11 | C10 | C09 | H091 | 179.5° | 180.0° |
| C10 | C11 | C12 | H121 | 180.0° | 180.0° |
| F15 | C10 | C11 | F14 | 0.0° | 0.0° |
| F15 | C10 | C09 | H091 | 0.4° | 0.0° |
| F14 | C11 | C12 | H121 | 0.0° | 0.1° |
| H011 | C01 | C02 | H021 | 1.3° | 0.3° |
| H121 | C12 | C13 | H131 | 0.3° | 0.0° |
| H171 | C17 | C18 | H181 | 148.3° | 54.1° |
| H171 | C17 | C18 | H182 | 29.9° | 174.1° |
| H172 | C17 | C18 | H181 | 31.4° | 66.4° |
| H172 | C17 | C18 | H182 | 87.0° | 53.5° |
| H181 | C18 | N19 | H1 | 56.1° | 50.2° |
| H182 | C18 | N19 | H1 | 62.4° | 69.8° |
| H202 | C20 | C21 | H211 | 165.0° | 53.5° |
| H202 | C20 | C21 | H212 | 48.0° | 174.1° |
| H202 | C20 | N19 | H1 | 63.9° | 69.8° |
| H201 | C20 | C21 | H211 | 45.6° | 66.6° |
| H201 | C20 | C21 | H212 | 71.5° | 54.0° |
| H201 | C20 | N19 | H1 | 55.6° | 50.3° |






