A1FDM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.51Å | 1.53Å | |
| C03 | C02 | doub | 1.35Å | 1.36Å | Aromatic |
| N04 | C03 | sing | 1.34Å | 1.36Å | Aromatic |
| C05 | N04 | doub | 1.30Å | 1.34Å | Aromatic |
| N06 | C05 | sing | 1.35Å | 1.32Å | Aromatic |
| C07 | N06 | sing | 1.47Å | 1.48Å | |
| C08 | C07 | sing | 1.53Å | 1.54Å | |
| N09 | C08 | sing | 1.47Å | 1.46Å | |
| C10 | N09 | sing | 1.38Å | 1.46Å | |
| N11 | C10 | doub | 1.33Å | 1.33Å | Aromatic |
| C12 | N11 | sing | 1.32Å | 1.35Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| F15 | C14 | sing | 1.40Å | 1.35Å | |
| F16 | C14 | sing | 1.40Å | 1.34Å | |
| F17 | C14 | sing | 1.40Å | 1.35Å | |
| C14 | C13 | sing | 1.51Å | 1.55Å | |
| C18 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C20 | C19 | doub | 1.39Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | doub | 1.40Å | 1.40Å | Aromatic |
| C25 | N24 | sing | 1.46Å | 1.48Å | |
| C26 | C25 | sing | 1.53Å | 1.54Å | |
| C27 | C26 | sing | 1.53Å | 1.53Å | |
| N24 | C23 | sing | 1.35Å | 1.46Å | |
| O28 | C23 | doub | 1.22Å | 1.20Å | |
| C23 | C22 | sing | 1.48Å | 1.55Å | |
| C29 | C22 | sing | 1.40Å | 1.38Å | Aromatic |
| C30 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.48Å | 1.52Å | |
| N31 | C18 | doub | 1.33Å | 1.31Å | Aromatic |
| C02 | N06 | sing | 1.37Å | 1.33Å | Aromatic |
| C10 | N31 | sing | 1.32Å | 1.32Å | Aromatic |
| C19 | C30 | sing | 1.39Å | 1.39Å | Aromatic |
| C25 | C27 | sing | 1.53Å | 1.53Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.08Å | 1.08Å | |
| C30 | H301 | sing | 1.08Å | 1.08Å | |
| N09 | H091 | sing | 0.97Å | 1.00Å | |
| N24 | H241 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 129.0° | 126.6° |
| C01 | C02 | N06 | 124.2° | 126.5° |
| C02 | C01 | H011 | 109.5° | 109.4° |
| C02 | C01 | H013 | 109.5° | 109.4° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C03 | N04 | 107.9° | 108.0° |
| C03 | C02 | N06 | 106.8° | 106.8° |
| C02 | C03 | H031 | 126.0° | 126.0° |
| C03 | N04 | C05 | 107.2° | 109.3° |
| N04 | C03 | H031 | 126.1° | 126.0° |
| N04 | C05 | N06 | 108.3° | 108.7° |
| N04 | C05 | H051 | 125.8° | 125.7° |
| C05 | N06 | C07 | 126.9° | 126.4° |
| C05 | N06 | C02 | 109.7° | 107.2° |
| N06 | C05 | H051 | 125.9° | 125.6° |
| N06 | C07 | C08 | 110.1° | 109.5° |
| C07 | N06 | C02 | 123.4° | 126.4° |
| N06 | C07 | H072 | 109.3° | 109.5° |
| N06 | C07 | H071 | 109.3° | 109.5° |
| C07 | C08 | N09 | 108.8° | 109.5° |
| C08 | C07 | H072 | 109.3° | 109.5° |
| C08 | C07 | H071 | 109.3° | 109.5° |
| C07 | C08 | H082 | 109.6° | 109.5° |
| C07 | C08 | H081 | 109.7° | 109.5° |
| C08 | N09 | C10 | 118.6° | 120.0° |
| N09 | C08 | H082 | 109.7° | 109.4° |
| N09 | C08 | H081 | 109.6° | 109.5° |
| C08 | N09 | H091 | 107.2° | 120.0° |
| N09 | C10 | N11 | 120.9° | 119.2° |
| N09 | C10 | N31 | 116.8° | 119.2° |
| C10 | N09 | H091 | 107.2° | 120.0° |
| C10 | N11 | C12 | 120.5° | 121.0° |
| N11 | C10 | N31 | 122.3° | 121.7° |
| N11 | C12 | C13 | 118.4° | 119.3° |
| N11 | C12 | H121 | 120.8° | 120.3° |
| C12 | C13 | C14 | 120.5° | 120.8° |
| C12 | C13 | C18 | 117.8° | 118.5° |
| C13 | C12 | H121 | 120.8° | 120.4° |
| F15 | C14 | F16 | 110.3° | 109.5° |
| F15 | C14 | F17 | 108.4° | 109.5° |
| F15 | C14 | C13 | 109.2° | 109.5° |
| F16 | C14 | F17 | 107.8° | 109.4° |
| F16 | C14 | C13 | 110.6° | 109.5° |
| F17 | C14 | C13 | 110.5° | 109.5° |
| C14 | C13 | C18 | 121.6° | 120.8° |
| C13 | C18 | C19 | 131.1° | 120.5° |
| C13 | C18 | N31 | 120.1° | 119.0° |
| C19 | C20 | C21 | 118.5° | 120.0° |
| C20 | C19 | C18 | 120.8° | 120.0° |
| C20 | C19 | C30 | 121.6° | 120.1° |
| C19 | C20 | H201 | 120.8° | 120.0° |
| C20 | C21 | C22 | 120.3° | 120.1° |
| C21 | C20 | H201 | 120.8° | 120.0° |
| C20 | C21 | H211 | 119.8° | 120.0° |
| C21 | C22 | C23 | 120.1° | 120.1° |
| C21 | C22 | C29 | 120.3° | 119.9° |
| C22 | C21 | H211 | 119.9° | 120.0° |
| N24 | C25 | C26 | 115.6° | 117.5° |
| C25 | N24 | C23 | 121.9° | 120.0° |
| N24 | C25 | C27 | 115.8° | 117.5° |
| N24 | C25 | H251 | 118.2° | 115.6° |
| C25 | N24 | H241 | 119.1° | 120.0° |
| C25 | C26 | C27 | 59.6° | 60.0° |
| C26 | C25 | C27 | 60.0° | 60.0° |
| C25 | C26 | H261 | 120.0° | 117.5° |
| C25 | C26 | H262 | 120.1° | 117.5° |
| C26 | C25 | H251 | 117.0° | 117.5° |
| C26 | C27 | C25 | 60.4° | 60.0° |
| C27 | C26 | H261 | 120.0° | 117.5° |
| C27 | C26 | H262 | 120.1° | 117.6° |
| C26 | C27 | H272 | 119.9° | 117.5° |
| C26 | C27 | H271 | 119.9° | 117.5° |
| N24 | C23 | O28 | 121.7° | 120.0° |
| N24 | C23 | C22 | 117.8° | 120.0° |
| C23 | N24 | H241 | 119.0° | 120.0° |
| O28 | C23 | C22 | 120.2° | 120.0° |
| C23 | C22 | C29 | 119.5° | 120.0° |
| C22 | C29 | C30 | 120.1° | 120.0° |
| C22 | C29 | H291 | 120.0° | 120.0° |
| C29 | C30 | C19 | 119.0° | 120.0° |
| C30 | C29 | H291 | 120.0° | 120.0° |
| C29 | C30 | H301 | 120.5° | 120.0° |
| C19 | C18 | N31 | 108.3° | 120.5° |
| C18 | C19 | C30 | 116.7° | 120.0° |
| C18 | N31 | C10 | 120.6° | 120.6° |
| C19 | C30 | H301 | 120.5° | 120.0° |
| C27 | C25 | H251 | 117.3° | 117.5° |
| C25 | C27 | H272 | 120.0° | 117.5° |
| C25 | C27 | H271 | 119.9° | 117.5° |
| H261 | C26 | H262 | 109.5° | 115.5° |
| H011 | C01 | H013 | 109.4° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.5° | 109.4° |
| H072 | C07 | H071 | 109.5° | 109.4° |
| H082 | C08 | H081 | 109.5° | 109.5° |
| H272 | C27 | H271 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | N06 | 179.2° | 179.8° |
| C01 | C02 | C03 | N04 | 179.9° | 180.0° |
| C01 | C02 | N06 | C05 | 178.9° | 179.9° |
| C01 | C02 | N06 | C07 | 0.0° | 0.1° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C01 | C02 | C03 | H031 | 0.2° | 0.0° |
| C02 | C03 | N04 | H031 | 180.0° | 180.0° |
| C02 | C03 | N04 | C05 | 1.4° | 0.0° |
| C03 | C02 | N06 | C05 | 0.4° | 0.3° |
| C03 | C02 | N06 | C07 | 179.3° | 179.7° |
| C03 | C02 | C01 | H011 | 89.5° | 89.7° |
| C03 | C02 | C01 | H013 | 150.5° | 30.3° |
| C03 | C02 | C01 | H012 | 30.5° | 150.2° |
| C03 | N04 | C05 | N06 | 1.7° | 0.2° |
| N04 | C03 | C02 | N06 | 0.7° | 0.2° |
| C03 | N04 | C05 | H051 | 178.3° | 180.0° |
| N04 | C05 | N06 | H051 | 180.0° | 179.8° |
| N04 | C05 | N06 | C07 | 179.9° | 179.7° |
| N04 | C05 | N06 | C02 | 1.3° | 0.3° |
| C05 | N04 | C03 | H031 | 178.6° | 180.0° |
| C05 | N06 | C07 | C02 | 178.7° | 179.9° |
| C05 | N06 | C07 | C08 | 95.6° | 94.9° |
| C05 | N06 | C07 | H072 | 24.5° | 145.1° |
| C05 | N06 | C07 | H071 | 144.3° | 25.2° |
| N06 | C07 | C08 | H072 | 120.1° | 120.0° |
| N06 | C07 | C08 | H071 | 120.1° | 120.0° |
| N06 | C07 | C08 | N09 | 174.7° | 180.0° |
| C07 | N06 | C05 | H051 | 0.2° | 0.0° |
| N06 | C07 | H072 | H071 | 119.7° | 120.0° |
| N06 | C07 | C08 | H082 | 54.7° | 60.0° |
| N06 | C07 | C08 | H081 | 65.5° | 60.0° |
| C07 | C08 | N09 | H082 | 119.9° | 120.0° |
| C07 | C08 | N09 | H081 | 119.9° | 120.1° |
| C07 | C08 | N09 | C10 | 98.3° | 180.0° |
| C08 | C07 | N06 | C02 | 83.1° | 85.0° |
| C08 | C07 | H072 | H071 | 119.7° | 120.0° |
| C07 | C08 | H082 | H081 | 120.3° | 120.1° |
| C07 | C08 | N09 | H091 | 23.1° | 0.0° |
| C08 | N09 | C10 | H091 | 121.3° | 180.0° |
| C08 | N09 | C10 | N11 | 12.4° | 0.3° |
| C08 | N09 | C10 | N31 | 170.2° | 180.0° |
| N09 | C08 | C07 | H072 | 65.2° | 60.0° |
| N09 | C08 | C07 | H071 | 54.6° | 60.0° |
| N09 | C08 | H082 | H081 | 120.3° | 120.0° |
| N09 | C10 | N11 | N31 | 177.2° | 179.7° |
| N09 | C10 | N11 | C12 | 179.5° | 179.9° |
| N09 | C10 | N31 | C18 | 178.6° | 180.0° |
| C10 | N09 | C08 | H082 | 141.9° | 60.0° |
| C10 | N09 | C08 | H081 | 21.7° | 59.9° |
| C10 | N11 | C12 | C13 | 2.9° | 0.0° |
| N11 | C10 | N31 | C18 | 4.1° | 0.3° |
| C10 | N11 | C12 | H121 | 177.1° | 179.7° |
| N11 | C10 | N09 | H091 | 108.9° | 179.7° |
| N11 | C12 | C13 | H121 | 180.0° | 179.7° |
| N11 | C12 | C13 | C14 | 179.9° | 180.0° |
| N11 | C12 | C13 | C18 | 3.1° | 0.3° |
| C12 | N11 | C10 | N31 | 3.3° | 0.2° |
| C12 | C13 | C14 | F15 | 9.7° | 7.0° |
| C12 | C13 | C14 | F16 | 111.8° | 113.0° |
| C12 | C13 | C14 | F17 | 128.9° | 127.1° |
| C12 | C13 | C14 | C18 | 176.8° | 179.8° |
| C12 | C13 | C18 | C19 | 175.3° | 180.0° |
| C12 | C13 | C18 | N31 | 3.9° | 0.2° |
| F15 | C14 | F16 | F17 | 118.2° | 120.0° |
| F15 | C14 | F16 | C13 | 120.9° | 120.0° |
| F15 | C14 | F17 | C13 | 119.7° | 120.1° |
| F15 | C14 | C13 | C18 | 167.1° | 173.2° |
| F16 | C14 | F17 | C13 | 120.9° | 120.0° |
| F16 | C14 | C13 | C18 | 71.3° | 66.8° |
| F17 | C14 | C13 | C18 | 47.9° | 53.2° |
| C14 | C13 | C18 | C19 | 7.8° | 0.2° |
| C14 | C13 | C18 | N31 | 179.2° | 180.0° |
| C14 | C13 | C12 | H121 | 0.1° | 0.3° |
| C13 | C18 | C19 | C20 | 130.1° | 125.2° |
| C13 | C18 | C19 | N31 | 172.2° | 179.8° |
| C13 | C18 | N31 | C10 | 4.4° | 0.0° |
| C13 | C18 | C19 | C30 | 60.3° | 54.9° |
| C18 | C13 | C12 | H121 | 176.8° | 180.0° |
| C19 | C20 | C21 | H201 | 180.0° | 179.8° |
| C19 | C20 | C21 | C22 | 2.0° | 0.0° |
| C20 | C19 | C30 | C29 | 4.7° | 0.6° |
| C20 | C19 | C18 | C30 | 169.6° | 179.9° |
| C20 | C19 | C18 | N31 | 57.7° | 54.6° |
| C19 | C20 | C21 | H211 | 178.0° | 180.0° |
| C20 | C19 | C30 | H301 | 175.3° | 180.0° |
| C20 | C21 | C22 | H211 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 177.4° | 180.0° |
| C20 | C21 | C22 | C29 | 0.9° | 0.0° |
| C21 | C20 | C19 | C18 | 174.0° | 179.8° |
| C21 | C20 | C19 | C30 | 4.9° | 0.3° |
| C21 | C22 | C23 | N24 | 172.6° | 179.9° |
| C21 | C22 | C23 | O28 | 1.3° | 0.0° |
| C21 | C22 | C23 | C29 | 176.5° | 179.9° |
| C21 | C22 | C29 | C30 | 1.1° | 0.3° |
| C22 | C21 | C20 | H201 | 178.0° | 179.8° |
| C21 | C22 | C29 | H291 | 178.9° | 180.0° |
| N24 | C25 | C26 | C27 | 106.2° | 107.5° |
| N24 | C25 | C26 | H251 | 146.4° | 145.0° |
| C25 | N24 | C23 | H241 | 180.0° | 179.9° |
| C25 | N24 | C23 | O28 | 3.5° | 0.1° |
| C25 | N24 | C23 | C22 | 177.2° | 180.0° |
| N24 | C25 | C27 | H251 | 147.0° | 145.0° |
| N24 | C25 | C26 | H261 | 3.1° | 0.0° |
| N24 | C25 | C26 | H262 | 144.4° | 145.0° |
| N24 | C25 | C27 | H272 | 3.5° | 0.0° |
| N24 | C25 | C27 | H271 | 144.4° | 145.0° |
| C25 | C26 | C27 | H261 | 109.4° | 107.5° |
| C25 | C26 | C27 | H262 | 109.4° | 107.5° |
| C26 | C25 | N24 | C23 | 121.8° | 155.0° |
| C26 | C25 | C27 | H251 | 107.0° | 107.5° |
| C25 | C26 | H261 | H262 | 145.0° | 145.6° |
| C25 | C26 | C27 | H272 | 109.6° | 107.5° |
| C25 | C26 | C27 | H271 | 109.6° | 107.5° |
| C26 | C25 | N24 | H241 | 58.2° | 25.0° |
| C27 | C26 | H261 | H262 | 144.9° | 145.7° |
| C26 | C27 | H272 | H271 | 144.5° | 145.7° |
| N24 | C23 | O28 | C22 | 173.6° | 179.9° |
| N24 | C23 | C22 | C29 | 3.9° | 0.0° |
| C23 | N24 | C25 | C27 | 54.4° | 136.4° |
| C23 | N24 | C25 | H251 | 92.2° | 9.3° |
| O28 | C23 | C22 | C29 | 177.8° | 179.9° |
| O28 | C23 | N24 | H241 | 176.6° | 180.0° |
| C23 | C22 | C29 | C30 | 177.6° | 179.8° |
| C23 | C22 | C21 | H211 | 2.6° | 0.0° |
| C23 | C22 | C29 | H291 | 2.4° | 0.0° |
| C22 | C23 | N24 | H241 | 2.8° | 0.0° |
| C22 | C29 | C30 | H291 | 180.0° | 179.7° |
| C22 | C29 | C30 | C19 | 1.6° | 0.6° |
| C29 | C22 | C21 | H211 | 179.1° | 180.0° |
| C22 | C29 | C30 | H301 | 178.4° | 180.0° |
| C29 | C30 | C19 | C18 | 174.3° | 179.5° |
| C29 | C30 | C19 | H301 | 180.0° | 179.4° |
| C19 | C18 | N31 | C10 | 177.5° | 179.8° |
| C18 | C19 | C20 | H201 | 6.0° | 0.0° |
| C18 | C19 | C30 | H301 | 5.8° | 0.1° |
| N31 | C18 | C19 | C30 | 111.9° | 125.3° |
| N06 | C02 | C01 | H011 | 89.6° | 90.1° |
| N06 | C02 | C01 | H013 | 30.4° | 149.9° |
| N06 | C02 | C01 | H012 | 150.4° | 30.0° |
| N06 | C02 | C03 | H031 | 179.4° | 179.8° |
| C02 | N06 | C05 | H051 | 178.7° | 179.9° |
| C02 | N06 | C07 | H072 | 156.8° | 35.0° |
| C02 | N06 | C07 | H071 | 37.0° | 154.9° |
| N31 | C10 | N09 | H091 | 68.4° | 0.0° |
| C30 | C19 | C20 | H201 | 175.1° | 180.0° |
| C19 | C30 | C29 | H291 | 178.4° | 179.7° |
| C25 | C27 | H272 | H271 | 144.5° | 145.7° |
| C27 | C25 | N24 | H241 | 125.6° | 43.6° |
| H201 | C20 | C21 | H211 | 2.0° | 0.2° |
| H261 | C26 | C25 | H251 | 143.2° | 145.0° |
| H261 | C26 | C27 | H272 | 0.3° | 0.0° |
| H261 | C26 | C27 | H271 | 141.1° | 145.0° |
| H262 | C26 | C25 | H251 | 1.9° | 0.1° |
| H262 | C26 | C27 | H272 | 141.0° | 145.0° |
| H262 | C26 | C27 | H271 | 0.2° | 0.0° |
| H011 | C01 | H013 | H012 | 120.0° | 120.1° |
| H072 | C07 | C08 | H082 | 174.8° | 60.0° |
| H072 | C07 | C08 | H081 | 54.7° | 180.0° |
| H071 | C07 | C08 | H082 | 65.3° | 179.9° |
| H071 | C07 | C08 | H081 | 174.5° | 60.0° |
| H082 | C08 | N09 | H091 | 96.8° | 120.0° |
| H081 | C08 | N09 | H091 | 143.0° | 120.0° |
| H251 | C25 | C27 | H272 | 143.4° | 145.0° |
| H251 | C25 | C27 | H271 | 2.6° | 0.0° |
| H251 | C25 | N24 | H241 | 87.8° | 170.7° |
| H291 | C29 | C30 | H301 | 1.6° | 0.3° |
