PRD_000364
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.57Å | |
| C1 | O | doub | 1.21Å | 1.23Å | |
| C2 | F1 | sing | 1.40Å | 1.36Å | |
| C2 | F2 | sing | 1.40Å | 1.35Å | |
| C2 | F3 | sing | 1.40Å | 1.34Å | |
| N | CA | sing | 1.46Å | 1.44Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| CA | C | sing | 1.51Å | 1.55Å | |
| CA | CB | sing | 1.53Å | 1.49Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| C | O1 | doub | 1.21Å | 1.24Å | |
| CB | CG | sing | 1.51Å | 1.50Å | |
| CB | HB2 | sing | 1.09Å | 1.10Å | |
| CB | HB3 | sing | 1.09Å | 1.10Å | |
| CG | CD1 | doub | 1.38Å | 1.41Å | Aromatic |
| CG | CD2 | sing | 1.38Å | 1.39Å | Aromatic |
| CD1 | CE1 | sing | 1.38Å | 1.41Å | Aromatic |
| CD1 | HD1 | sing | 1.08Å | 1.08Å | |
| CD2 | CE2 | doub | 1.38Å | 1.40Å | Aromatic |
| CD2 | HD2 | sing | 1.08Å | 1.08Å | |
| CE1 | CZ | doub | 1.38Å | 1.40Å | Aromatic |
| CE1 | HE1 | sing | 1.08Å | 1.08Å | |
| CE2 | CZ | sing | 1.38Å | 1.40Å | Aromatic |
| CE2 | HE2 | sing | 1.08Å | 1.08Å | |
| CZ | HZ | sing | 1.08Å | 1.08Å | |
| N1 | CA1 | sing | 1.47Å | 1.47Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| CA1 | C3 | sing | 1.51Å | 1.53Å | |
| CA1 | CB1 | sing | 1.53Å | 1.54Å | |
| CA1 | HA1 | sing | 1.09Å | 1.10Å | |
| C3 | O2 | doub | 1.21Å | 1.24Å | |
| CB1 | HB1 | sing | 1.09Å | 1.10Å | |
| CB1 | HB21 | sing | 1.09Å | 1.10Å | |
| CB1 | HB31 | sing | 1.09Å | 1.10Å | |
| N2 | C11 | sing | 1.40Å | 1.34Å | |
| N2 | HN1 | sing | 0.97Å | 1.00Å | |
| C11 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C21 | C31 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | H2 | sing | 1.08Å | 1.08Å | |
| C31 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C31 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C7 | sing | 1.51Å | 1.58Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | F11 | sing | 1.40Å | 1.37Å | |
| C7 | F21 | sing | 1.40Å | 1.35Å | |
| C7 | F31 | sing | 1.40Å | 1.35Å | |
| C1 | N | sing | 1.35Å | 1.02Å | |
| C | N1 | sing | 1.35Å | 1.35Å | |
| C3 | N2 | sing | 1.35Å | 1.34Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O | 124.0° | 120.0° |
| C1 | C2 | F1 | 112.9° | 109.5° |
| C1 | C2 | F2 | 114.6° | 109.5° |
| C1 | C2 | F3 | 112.2° | 109.5° |
| C2 | C1 | N | 99.4° | 120.0° |
| O | C1 | N | 136.6° | 120.0° |
| F1 | C2 | F2 | 104.6° | 109.5° |
| F1 | C2 | F3 | 104.9° | 109.5° |
| F2 | C2 | F3 | 106.8° | 109.4° |
| CA | N | H | 116.1° | 120.0° |
| N | CA | C | 114.7° | 109.4° |
| N | CA | CB | 97.6° | 109.5° |
| N | CA | HA | 117.4° | 109.5° |
| CA | N | C1 | 127.8° | 120.0° |
| H | N | C1 | 116.1° | 120.0° |
| C | CA | CB | 118.2° | 109.4° |
| C | CA | HA | 96.4° | 109.5° |
| CA | C | O1 | 120.6° | 120.0° |
| CA | C | N1 | 115.7° | 120.0° |
| CB | CA | HA | 113.9° | 109.5° |
| CA | CB | CG | 121.2° | 109.5° |
| CA | CB | HB2 | 105.8° | 109.5° |
| CA | CB | HB3 | 103.0° | 109.5° |
| O1 | C | N1 | 123.7° | 120.0° |
| CG | CB | HB2 | 105.7° | 109.4° |
| CG | CB | HB3 | 103.0° | 109.4° |
| CB | CG | CD1 | 123.2° | 120.0° |
| CB | CG | CD2 | 116.4° | 120.0° |
| HB2 | CB | HB3 | 119.2° | 109.5° |
| CD1 | CG | CD2 | 120.3° | 120.0° |
| CG | CD1 | CE1 | 120.2° | 120.0° |
| CG | CD1 | HD1 | 119.9° | 120.0° |
| CG | CD2 | CE2 | 118.8° | 120.0° |
| CG | CD2 | HD2 | 120.6° | 120.0° |
| CE1 | CD1 | HD1 | 119.9° | 120.0° |
| CD1 | CE1 | CZ | 119.1° | 120.0° |
| CD1 | CE1 | HE1 | 120.5° | 120.0° |
| CE2 | CD2 | HD2 | 120.6° | 120.0° |
| CD2 | CE2 | CZ | 121.7° | 120.0° |
| CD2 | CE2 | HE2 | 119.1° | 120.0° |
| CZ | CE1 | HE1 | 120.5° | 120.0° |
| CE1 | CZ | CE2 | 119.8° | 120.0° |
| CE1 | CZ | HZ | 120.1° | 120.0° |
| CZ | CE2 | HE2 | 119.2° | 120.0° |
| CE2 | CZ | HZ | 120.1° | 120.0° |
| CA1 | N1 | H1 | 118.5° | 120.0° |
| N1 | CA1 | C3 | 115.4° | 109.5° |
| N1 | CA1 | CB1 | 109.8° | 109.5° |
| N1 | CA1 | HA1 | 105.0° | 109.5° |
| CA1 | N1 | C | 123.0° | 120.0° |
| H1 | N1 | C | 118.5° | 120.0° |
| C3 | CA1 | CB1 | 109.0° | 109.4° |
| C3 | CA1 | HA1 | 105.8° | 109.5° |
| CA1 | C3 | O2 | 123.0° | 120.0° |
| CA1 | C3 | N2 | 110.9° | 120.0° |
| CB1 | CA1 | HA1 | 111.8° | 109.4° |
| CA1 | CB1 | HB1 | 109.5° | 109.5° |
| CA1 | CB1 | HB21 | 109.4° | 109.5° |
| CA1 | CB1 | HB31 | 109.5° | 109.5° |
| O2 | C3 | N2 | 126.1° | 120.0° |
| HB1 | CB1 | HB21 | 109.5° | 109.5° |
| HB1 | CB1 | HB31 | 109.5° | 109.5° |
| HB21 | CB1 | HB31 | 109.5° | 109.4° |
| C11 | N2 | HN1 | 120.2° | 120.0° |
| N2 | C11 | C21 | 120.1° | 120.0° |
| N2 | C11 | C6 | 120.3° | 120.1° |
| C11 | N2 | C3 | 119.5° | 120.0° |
| HN1 | N2 | C3 | 120.2° | 120.0° |
| C21 | C11 | C6 | 119.5° | 119.9° |
| C11 | C21 | C31 | 120.5° | 119.9° |
| C11 | C21 | H2 | 119.8° | 120.1° |
| C11 | C6 | C5 | 120.1° | 119.9° |
| C11 | C6 | H6 | 120.0° | 120.0° |
| C31 | C21 | H2 | 119.7° | 120.0° |
| C21 | C31 | C4 | 120.7° | 120.1° |
| C21 | C31 | H3 | 119.7° | 120.0° |
| C4 | C31 | H3 | 119.7° | 119.9° |
| C31 | C4 | C5 | 118.4° | 120.1° |
| C31 | C4 | C7 | 120.8° | 120.0° |
| C5 | C4 | C7 | 120.8° | 119.9° |
| C4 | C5 | C6 | 120.9° | 120.1° |
| C4 | C5 | H5 | 119.6° | 120.0° |
| C4 | C7 | F11 | 119.9° | 109.5° |
| C4 | C7 | F21 | 115.8° | 109.5° |
| C4 | C7 | F31 | 103.4° | 109.5° |
| C6 | C5 | H5 | 119.5° | 119.9° |
| C5 | C6 | H6 | 119.9° | 120.1° |
| F11 | C7 | F21 | 104.9° | 109.5° |
| F11 | C7 | F31 | 105.8° | 109.5° |
| F21 | C7 | F31 | 105.9° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O | N | 178.5° | 179.7° |
| C1 | C2 | F1 | F2 | 125.2° | 120.0° |
| C1 | C2 | F1 | F3 | 122.5° | 120.0° |
| C1 | C2 | F2 | F3 | 124.9° | 120.0° |
| C2 | C1 | N | CA | 163.0° | 180.0° |
| C2 | C1 | N | H | 17.0° | 0.1° |
| O | C1 | C2 | F1 | 36.9° | 0.0° |
| O | C1 | C2 | F2 | 82.7° | 120.0° |
| O | C1 | C2 | F3 | 155.2° | 120.0° |
| O | C1 | N | CA | 15.8° | 0.3° |
| O | C1 | N | H | 164.2° | 179.8° |
| F1 | C2 | F2 | F3 | 110.9° | 120.0° |
| F1 | C2 | C1 | N | 142.1° | 179.7° |
| F2 | C2 | C1 | N | 98.3° | 60.3° |
| F3 | C2 | C1 | N | 23.7° | 59.7° |
| CA | N | H | C1 | 180.0° | 179.9° |
| N | CA | C | CB | 114.3° | 120.0° |
| N | CA | C | HA | 124.2° | 120.0° |
| N | CA | CB | HA | 124.6° | 120.0° |
| N | CA | C | O1 | 61.6° | 20.0° |
| N | CA | CB | CG | 161.1° | 65.0° |
| N | CA | CB | HB2 | 78.9° | 55.0° |
| N | CA | CB | HB3 | 46.9° | 175.0° |
| N | CA | C | N1 | 118.3° | 160.0° |
| H | N | CA | C | 130.0° | 120.1° |
| H | N | CA | CB | 4.2° | 120.0° |
| H | N | CA | HA | 117.8° | 0.1° |
| C | CA | CB | HA | 112.1° | 120.0° |
| CA | C | O1 | N1 | 179.9° | 179.9° |
| C | CA | CB | CG | 37.8° | 175.0° |
| C | CA | CB | HB2 | 157.8° | 65.0° |
| C | CA | CB | HB3 | 76.4° | 55.0° |
| CA | C | N1 | CA1 | 176.4° | 180.0° |
| CA | C | N1 | H1 | 3.6° | 0.1° |
| C | CA | N | C1 | 50.0° | 60.0° |
| CB | CA | C | O1 | 52.6° | 100.0° |
| CA | CB | CG | HB2 | 120.0° | 120.0° |
| CA | CB | CG | HB3 | 114.2° | 120.0° |
| CA | CB | HB2 | HB3 | 115.2° | 120.1° |
| CA | CB | CG | CD1 | 31.4° | 90.0° |
| CA | CB | CG | CD2 | 151.6° | 90.2° |
| CB | CA | N | C1 | 175.8° | 59.9° |
| CB | CA | C | N1 | 127.4° | 80.0° |
| HA | CA | C | O1 | 174.2° | 140.0° |
| HA | CA | CB | CG | 74.3° | 55.0° |
| HA | CA | CB | HB2 | 45.7° | 175.0° |
| HA | CA | CB | HB3 | 171.5° | 65.0° |
| HA | CA | N | C1 | 62.2° | 180.0° |
| HA | CA | C | N1 | 5.9° | 40.0° |
| O1 | C | N1 | CA1 | 3.5° | 0.1° |
| O1 | C | N1 | H1 | 176.5° | 180.0° |
| CG | CB | HB2 | HB3 | 115.1° | 120.0° |
| CB | CG | CD1 | CD2 | 176.9° | 179.8° |
| CB | CG | CD1 | CE1 | 177.0° | 180.0° |
| CB | CG | CD1 | HD1 | 3.0° | 0.1° |
| CB | CG | CD2 | CE2 | 176.7° | 180.0° |
| CB | CG | CD2 | HD2 | 3.3° | 0.1° |
| HB2 | CB | CG | CD1 | 88.6° | 30.0° |
| HB2 | CB | CG | CD2 | 88.4° | 149.8° |
| HB3 | CB | CG | CD1 | 145.6° | 150.0° |
| HB3 | CB | CG | CD2 | 37.4° | 29.8° |
| CG | CD1 | CE1 | HD1 | 180.0° | 179.9° |
| CD1 | CG | CD2 | CE2 | 0.4° | 0.2° |
| CD1 | CG | CD2 | HD2 | 179.6° | 179.7° |
| CG | CD1 | CE1 | CZ | 0.4° | 0.0° |
| CG | CD1 | CE1 | HE1 | 179.6° | 180.0° |
| CD2 | CG | CD1 | CE1 | 0.1° | 0.2° |
| CD2 | CG | CD1 | HD1 | 179.9° | 179.7° |
| CG | CD2 | CE2 | HD2 | 180.0° | 180.0° |
| CG | CD2 | CE2 | CZ | 0.5° | 0.0° |
| CG | CD2 | CE2 | HE2 | 179.5° | 179.9° |
| CD1 | CE1 | CZ | HE1 | 180.0° | 179.9° |
| CD1 | CE1 | CZ | CE2 | 0.3° | 0.2° |
| CD1 | CE1 | CZ | HZ | 179.7° | 180.0° |
| HD1 | CD1 | CE1 | CZ | 179.6° | 180.0° |
| HD1 | CD1 | CE1 | HE1 | 0.4° | 0.1° |
| CD2 | CE2 | CZ | CE1 | 0.2° | 0.2° |
| CD2 | CE2 | CZ | HE2 | 180.0° | 179.9° |
| CD2 | CE2 | CZ | HZ | 179.8° | 180.0° |
| HD2 | CD2 | CE2 | CZ | 179.5° | 179.9° |
| HD2 | CD2 | CE2 | HE2 | 0.5° | 0.0° |
| CE1 | CZ | CE2 | HZ | 180.0° | 179.8° |
| CE1 | CZ | CE2 | HE2 | 179.8° | 179.7° |
| HE1 | CE1 | CZ | CE2 | 179.7° | 179.8° |
| HE1 | CE1 | CZ | HZ | 0.3° | 0.1° |
| HE2 | CE2 | CZ | HZ | 0.2° | 0.1° |
| CA1 | N1 | H1 | C | 180.0° | 179.9° |
| N1 | CA1 | C3 | CB1 | 124.1° | 120.0° |
| N1 | CA1 | C3 | HA1 | 115.5° | 120.0° |
| N1 | CA1 | CB1 | HA1 | 116.1° | 120.0° |
| N1 | CA1 | C3 | O2 | 96.4° | 0.0° |
| N1 | CA1 | CB1 | HB1 | 170.6° | 180.0° |
| N1 | CA1 | CB1 | HB21 | 50.6° | 60.0° |
| N1 | CA1 | CB1 | HB31 | 69.4° | 60.0° |
| N1 | CA1 | C3 | N2 | 82.2° | 180.0° |
| H1 | N1 | CA1 | C3 | 108.1° | 24.9° |
| H1 | N1 | CA1 | CB1 | 15.6° | 95.0° |
| H1 | N1 | CA1 | HA1 | 136.0° | 145.0° |
| C3 | CA1 | CB1 | HA1 | 116.6° | 120.0° |
| CA1 | C3 | O2 | N2 | 178.5° | 180.0° |
| C3 | CA1 | CB1 | HB1 | 62.1° | 60.0° |
| C3 | CA1 | CB1 | HB21 | 177.9° | 180.0° |
| C3 | CA1 | CB1 | HB31 | 57.9° | 60.1° |
| CA1 | C3 | N2 | C11 | 178.0° | 175.4° |
| CA1 | C3 | N2 | HN1 | 2.0° | 4.6° |
| C3 | CA1 | N1 | C | 72.0° | 155.0° |
| CB1 | CA1 | C3 | O2 | 27.6° | 120.1° |
| CA1 | CB1 | HB1 | HB21 | 120.0° | 120.0° |
| CA1 | CB1 | HB1 | HB31 | 120.0° | 120.0° |
| CA1 | CB1 | HB21 | HB31 | 120.0° | 120.0° |
| CB1 | CA1 | N1 | C | 164.4° | 85.0° |
| CB1 | CA1 | C3 | N2 | 153.7° | 60.0° |
| HA1 | CA1 | C3 | O2 | 148.0° | 120.0° |
| HA1 | CA1 | CB1 | HB1 | 54.5° | 60.0° |
| HA1 | CA1 | CB1 | HB21 | 65.5° | 60.1° |
| HA1 | CA1 | CB1 | HB31 | 174.5° | 180.0° |
| HA1 | CA1 | N1 | C | 44.0° | 35.0° |
| HA1 | CA1 | C3 | N2 | 33.3° | 60.0° |
| O2 | C3 | N2 | C11 | 0.6° | 4.6° |
| O2 | C3 | N2 | HN1 | 179.4° | 175.3° |
| HB1 | CB1 | HB21 | HB31 | 120.0° | 120.0° |
| C11 | N2 | HN1 | C3 | 180.0° | 179.9° |
| N2 | C11 | C21 | C6 | 175.5° | 179.8° |
| N2 | C11 | C21 | C31 | 174.8° | 180.0° |
| N2 | C11 | C21 | H2 | 5.1° | 0.1° |
| N2 | C11 | C6 | C5 | 175.2° | 179.6° |
| N2 | C11 | C6 | H6 | 4.8° | 0.1° |
| HN1 | N2 | C11 | C21 | 20.4° | 144.9° |
| HN1 | N2 | C11 | C6 | 155.1° | 34.9° |
| C11 | C21 | C31 | H2 | 180.0° | 180.0° |
| C11 | C21 | C31 | C4 | 0.3° | 0.1° |
| C11 | C21 | C31 | H3 | 179.7° | 179.9° |
| C21 | C11 | C6 | C5 | 0.3° | 0.5° |
| C21 | C11 | C6 | H6 | 179.7° | 179.7° |
| C21 | C11 | N2 | C3 | 159.6° | 35.0° |
| C6 | C11 | C21 | C31 | 0.7° | 0.2° |
| C6 | C11 | C21 | H2 | 179.4° | 179.8° |
| C11 | C6 | C5 | C4 | 0.4° | 0.6° |
| C11 | C6 | C5 | H6 | 180.0° | 179.8° |
| C11 | C6 | C5 | H5 | 179.5° | 179.7° |
| C6 | C11 | N2 | C3 | 25.0° | 145.1° |
| C21 | C31 | C4 | H3 | 180.0° | 180.0° |
| C21 | C31 | C4 | C5 | 0.3° | 0.0° |
| C21 | C31 | C4 | C7 | 175.8° | 180.0° |
| H2 | C21 | C31 | C4 | 179.7° | 180.0° |
| H2 | C21 | C31 | H3 | 0.3° | 0.0° |
| C31 | C4 | C5 | C7 | 176.2° | 180.0° |
| C31 | C4 | C5 | C6 | 0.7° | 0.3° |
| C31 | C4 | C5 | H5 | 179.2° | 180.0° |
| C31 | C4 | C7 | F11 | 159.1° | 90.0° |
| C31 | C4 | C7 | F21 | 31.7° | 150.0° |
| C31 | C4 | C7 | F31 | 83.6° | 30.0° |
| H3 | C31 | C4 | C5 | 179.7° | 180.0° |
| H3 | C31 | C4 | C7 | 4.2° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.7° |
| C4 | C5 | C6 | H6 | 179.6° | 179.7° |
| C5 | C4 | C7 | F11 | 24.8° | 90.0° |
| C5 | C4 | C7 | F21 | 152.2° | 30.0° |
| C5 | C4 | C7 | F31 | 92.6° | 150.0° |
| C7 | C4 | C5 | C6 | 175.5° | 179.7° |
| C7 | C4 | C5 | H5 | 4.6° | 0.0° |
| C4 | C7 | F11 | F21 | 132.2° | 120.0° |
| C4 | C7 | F11 | F31 | 116.1° | 120.0° |
| C4 | C7 | F21 | F31 | 113.9° | 120.0° |
| H5 | C5 | C6 | H6 | 0.4° | 0.0° |
| F11 | C7 | F21 | F31 | 111.6° | 120.0° |
