0Z2
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.51Å | 1.53Å | |
C1 | O | doub | 1.21Å | 1.24Å | |
C2 | F1 | sing | 1.40Å | 1.34Å | |
C2 | F2 | sing | 1.40Å | 1.35Å | |
C2 | F3 | sing | 1.40Å | 1.35Å | |
N | CA | sing | 1.47Å | 1.46Å | |
N | H | sing | 0.97Å | 1.00Å | |
CA | C | sing | 1.51Å | 1.53Å | |
CA | CB | sing | 1.53Å | 1.54Å | |
CA | HA | sing | 1.09Å | 1.10Å | |
C | O1 | doub | 1.21Å | 1.23Å | |
CB | CG | sing | 1.53Å | 1.54Å | |
CB | HB2 | sing | 1.09Å | 1.10Å | |
CB | HB3 | sing | 1.09Å | 1.10Å | |
CG | CD1 | sing | 1.53Å | 1.51Å | |
CG | CD2 | sing | 1.53Å | 1.51Å | |
CG | HG | sing | 1.09Å | 1.10Å | |
CD1 | HD11 | sing | 1.09Å | 1.10Å | |
CD1 | HD12 | sing | 1.09Å | 1.10Å | |
CD1 | HD13 | sing | 1.09Å | 1.10Å | |
CD2 | HD21 | sing | 1.09Å | 1.10Å | |
CD2 | HD22 | sing | 1.09Å | 1.10Å | |
CD2 | HD23 | sing | 1.09Å | 1.10Å | |
N1 | CA1 | sing | 1.47Å | 1.46Å | |
N1 | H1 | sing | 0.97Å | 1.00Å | |
CA1 | C3 | sing | 1.51Å | 1.53Å | |
CA1 | CB1 | sing | 1.53Å | 1.53Å | |
CA1 | HA1 | sing | 1.09Å | 1.10Å | |
C3 | O2 | doub | 1.21Å | 1.25Å | |
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 | 1.36Å | |
N2 | HN1 | sing | 0.97Å | 1.00Å | |
C11 | C21 | doub | 1.39Å | 1.38Å | Aromatic |
C11 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
C21 | C31 | sing | 1.38Å | 1.37Å | Aromatic |
C21 | H2 | sing | 1.08Å | 1.08Å | |
C31 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
C31 | H3 | sing | 1.08Å | 1.08Å | |
C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
C4 | C7 | sing | 1.51Å | 1.52Å | |
C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C6 | H6 | sing | 1.08Å | 1.08Å | |
C7 | F11 | sing | 1.40Å | 1.34Å | |
C7 | F21 | sing | 1.40Å | 1.35Å | |
C7 | F31 | sing | 1.40Å | 1.35Å | |
C1 | N | sing | 1.35Å | 1.34Å | |
C | N1 | sing | 1.35Å | 1.34Å | |
C3 | N2 | sing | 1.35Å | 1.35Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | O | 121.8° | 120.0° |
C1 | C2 | F1 | 109.6° | 109.5° |
C1 | C2 | F2 | 112.3° | 109.5° |
C1 | C2 | F3 | 115.7° | 109.5° |
C2 | C1 | N | 116.9° | 120.0° |
O | C1 | N | 121.2° | 120.0° |
F1 | C2 | F2 | 107.1° | 109.4° |
F1 | C2 | F3 | 110.3° | 109.5° |
F2 | C2 | F3 | 101.3° | 109.5° |
CA | N | H | 117.2° | 120.0° |
N | CA | C | 107.9° | 109.5° |
N | CA | CB | 103.9° | 109.4° |
N | CA | HA | 115.3° | 109.5° |
CA | N | C1 | 125.6° | 120.0° |
H | N | C1 | 117.2° | 120.0° |
C | CA | CB | 113.2° | 109.5° |
C | CA | HA | 106.4° | 109.5° |
CA | C | O1 | 118.4° | 120.0° |
CA | C | N1 | 121.3° | 120.0° |
CB | CA | HA | 110.3° | 109.5° |
CA | CB | CG | 130.2° | 109.5° |
CA | CB | HB2 | 103.1° | 109.5° |
CA | CB | HB3 | 98.3° | 109.4° |
O1 | C | N1 | 120.2° | 120.0° |
CG | CB | HB2 | 103.1° | 109.5° |
CG | CB | HB3 | 98.2° | 109.4° |
CB | CG | CD1 | 113.2° | 109.5° |
CB | CG | CD2 | 112.5° | 109.5° |
CB | CG | HG | 105.4° | 109.4° |
HB2 | CB | HB3 | 127.6° | 109.4° |
CD1 | CG | CD2 | 111.6° | 109.5° |
CD1 | CG | HG | 106.3° | 109.5° |
CG | CD1 | HD11 | 109.5° | 109.5° |
CG | CD1 | HD12 | 109.5° | 109.4° |
CG | CD1 | HD13 | 109.5° | 109.4° |
CD2 | CG | HG | 107.2° | 109.5° |
CG | CD2 | HD21 | 109.5° | 109.5° |
CG | CD2 | HD22 | 109.5° | 109.5° |
CG | CD2 | HD23 | 109.5° | 109.5° |
HD11 | CD1 | HD12 | 109.4° | 109.5° |
HD11 | CD1 | HD13 | 109.5° | 109.5° |
HD12 | CD1 | HD13 | 109.5° | 109.5° |
HD21 | CD2 | HD22 | 109.5° | 109.5° |
HD21 | CD2 | HD23 | 109.4° | 109.5° |
HD22 | CD2 | HD23 | 109.5° | 109.4° |
CA1 | N1 | H1 | 119.2° | 120.0° |
N1 | CA1 | C3 | 110.8° | 109.5° |
N1 | CA1 | CB1 | 111.9° | 109.5° |
N1 | CA1 | HA1 | 106.8° | 109.5° |
CA1 | N1 | C | 121.6° | 120.0° |
H1 | N1 | C | 119.2° | 120.0° |
C3 | CA1 | CB1 | 109.1° | 109.5° |
C3 | CA1 | HA1 | 109.7° | 109.4° |
CA1 | C3 | O2 | 122.4° | 120.0° |
CA1 | C3 | N2 | 110.6° | 120.0° |
CB1 | CA1 | HA1 | 108.6° | 109.5° |
CA1 | CB1 | HB1 | 109.5° | 109.5° |
CA1 | CB1 | HB21 | 109.5° | 109.5° |
CA1 | CB1 | HB31 | 109.5° | 109.5° |
O2 | C3 | N2 | 127.0° | 120.0° |
HB1 | CB1 | HB21 | 109.4° | 109.5° |
HB1 | CB1 | HB31 | 109.5° | 109.5° |
HB21 | CB1 | HB31 | 109.5° | 109.5° |
C11 | N2 | HN1 | 118.6° | 120.0° |
N2 | C11 | C21 | 124.1° | 120.1° |
N2 | C11 | C6 | 114.5° | 120.1° |
C11 | N2 | C3 | 122.8° | 120.0° |
HN1 | N2 | C3 | 118.5° | 120.0° |
C21 | C11 | C6 | 121.4° | 119.8° |
C11 | C21 | C31 | 118.5° | 120.0° |
C11 | C21 | H2 | 120.7° | 120.0° |
C11 | C6 | C5 | 119.6° | 120.0° |
C11 | C6 | H6 | 120.2° | 120.0° |
C31 | C21 | H2 | 120.8° | 120.0° |
C21 | C31 | C4 | 120.6° | 120.1° |
C21 | C31 | H3 | 119.7° | 120.0° |
C4 | C31 | H3 | 119.7° | 119.9° |
C31 | C4 | C5 | 120.4° | 120.2° |
C31 | C4 | C7 | 117.2° | 120.0° |
C5 | C4 | C7 | 122.3° | 119.9° |
C4 | C5 | C6 | 119.4° | 120.0° |
C4 | C5 | H5 | 120.3° | 120.0° |
C4 | C7 | F11 | 107.9° | 109.5° |
C4 | C7 | F21 | 115.2° | 109.5° |
C4 | C7 | F31 | 108.9° | 109.5° |
C6 | C5 | H5 | 120.3° | 120.0° |
C5 | C6 | H6 | 120.2° | 120.0° |
F11 | C7 | F21 | 107.3° | 109.5° |
F11 | C7 | F31 | 109.1° | 109.4° |
F21 | C7 | F31 | 108.3° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | O | N | 176.9° | 179.8° |
C1 | C2 | F1 | F2 | 122.1° | 120.0° |
C1 | C2 | F1 | F3 | 128.5° | 120.0° |
C1 | C2 | F2 | F3 | 124.0° | 120.0° |
C2 | C1 | N | CA | 178.6° | 179.9° |
C2 | C1 | N | H | 1.4° | 0.1° |
O | C1 | C2 | F1 | 70.4° | 0.0° |
O | C1 | C2 | F2 | 170.7° | 119.9° |
O | C1 | C2 | F3 | 55.1° | 120.0° |
O | C1 | N | CA | 4.4° | 0.3° |
O | C1 | N | H | 175.6° | 179.8° |
F1 | C2 | F2 | F3 | 115.6° | 120.0° |
F1 | C2 | C1 | N | 106.6° | 179.7° |
F2 | C2 | C1 | N | 12.3° | 60.3° |
F3 | C2 | C1 | N | 127.9° | 59.8° |
CA | N | H | C1 | 180.0° | 179.9° |
N | CA | C | CB | 114.4° | 120.0° |
N | CA | C | HA | 124.3° | 120.0° |
N | CA | CB | HA | 124.1° | 119.9° |
N | CA | C | O1 | 37.1° | 0.0° |
N | CA | CB | CG | 170.0° | 65.0° |
N | CA | CB | HB2 | 50.0° | 55.0° |
N | CA | CB | HB3 | 81.8° | 175.0° |
N | CA | C | N1 | 140.7° | 180.0° |
H | N | CA | C | 94.3° | 24.9° |
H | N | CA | CB | 26.2° | 95.1° |
H | N | CA | HA | 147.0° | 145.0° |
C | CA | CB | HA | 119.0° | 120.0° |
CA | C | O1 | N1 | 177.7° | 180.0° |
C | CA | CB | CG | 73.2° | 175.0° |
C | CA | CB | HB2 | 166.9° | 65.0° |
C | CA | CB | HB3 | 35.0° | 55.0° |
CA | C | N1 | CA1 | 172.4° | 180.0° |
CA | C | N1 | H1 | 7.5° | 0.1° |
C | CA | N | C1 | 85.7° | 155.0° |
CB | CA | C | O1 | 77.4° | 120.0° |
CA | CB | CG | HB2 | 120.0° | 120.1° |
CA | CB | CG | HB3 | 108.2° | 119.9° |
CA | CB | HB2 | HB3 | 111.4° | 120.0° |
CA | CB | CG | CD1 | 76.3° | 175.0° |
CA | CB | CG | CD2 | 51.5° | 64.9° |
CA | CB | CG | HG | 167.9° | 55.0° |
CB | CA | N | C1 | 153.9° | 85.0° |
CB | CA | C | N1 | 104.9° | 60.1° |
HA | CA | C | O1 | 161.4° | 120.0° |
HA | CA | CB | CG | 45.9° | 54.9° |
HA | CA | CB | HB2 | 74.1° | 175.0° |
HA | CA | CB | HB3 | 154.1° | 65.0° |
HA | CA | N | C1 | 33.0° | 34.9° |
HA | CA | C | N1 | 16.3° | 60.0° |
O1 | C | N1 | CA1 | 9.9° | 0.0° |
O1 | C | N1 | H1 | 170.1° | 180.0° |
CG | CB | HB2 | HB3 | 111.4° | 119.9° |
CB | CG | CD1 | CD2 | 128.2° | 120.0° |
CB | CG | CD1 | HG | 115.2° | 120.0° |
CB | CG | CD2 | HG | 115.4° | 120.0° |
CB | CG | CD1 | HD11 | 82.7° | 60.0° |
CB | CG | CD1 | HD12 | 37.2° | 180.0° |
CB | CG | CD1 | HD13 | 157.2° | 60.0° |
CB | CG | CD2 | HD21 | 85.6° | 60.0° |
CB | CG | CD2 | HD22 | 34.4° | 180.0° |
CB | CG | CD2 | HD23 | 154.4° | 60.0° |
HB2 | CB | CG | CD1 | 163.7° | 54.9° |
HB2 | CB | CG | CD2 | 68.5° | 175.0° |
HB2 | CB | CG | HG | 47.9° | 65.1° |
HB3 | CB | CG | CD1 | 31.9° | 65.0° |
HB3 | CB | CG | CD2 | 159.7° | 55.0° |
HB3 | CB | CG | HG | 83.9° | 175.0° |
CD1 | CG | CD2 | HG | 116.1° | 120.0° |
CG | CD1 | HD11 | HD12 | 120.0° | 120.0° |
CG | CD1 | HD11 | HD13 | 120.0° | 120.0° |
CG | CD1 | HD12 | HD13 | 120.0° | 119.9° |
CD1 | CG | CD2 | HD21 | 43.0° | 180.0° |
CD1 | CG | CD2 | HD22 | 163.0° | 60.0° |
CD1 | CG | CD2 | HD23 | 77.0° | 60.0° |
CD2 | CG | CD1 | HD11 | 149.0° | 60.0° |
CD2 | CG | CD1 | HD12 | 91.0° | 60.0° |
CD2 | CG | CD1 | HD13 | 29.0° | 180.0° |
CG | CD2 | HD21 | HD22 | 120.0° | 120.0° |
CG | CD2 | HD21 | HD23 | 120.0° | 120.0° |
CG | CD2 | HD22 | HD23 | 120.0° | 120.0° |
HG | CG | CD1 | HD11 | 32.5° | NaN° |
HG | CG | CD1 | HD12 | 152.5° | 60.0° |
HG | CG | CD1 | HD13 | 87.5° | 60.0° |
HG | CG | CD2 | HD21 | 159.0° | 60.0° |
HG | CG | CD2 | HD22 | 80.9° | 60.1° |
HG | CG | CD2 | HD23 | 39.1° | 180.0° |
HD11 | CD1 | HD12 | HD13 | 120.0° | 120.1° |
HD21 | CD2 | HD22 | HD23 | 120.0° | 120.0° |
CA1 | N1 | H1 | C | 180.0° | 179.9° |
N1 | CA1 | C3 | CB1 | 123.6° | 120.0° |
N1 | CA1 | C3 | HA1 | 117.6° | 120.0° |
N1 | CA1 | CB1 | HA1 | 117.6° | 120.0° |
N1 | CA1 | C3 | O2 | 74.9° | 0.0° |
N1 | CA1 | CB1 | HB1 | 169.4° | 60.0° |
N1 | CA1 | CB1 | HB21 | 49.5° | 180.0° |
N1 | CA1 | CB1 | HB31 | 70.6° | 60.0° |
N1 | CA1 | C3 | N2 | 108.0° | 180.0° |
H1 | N1 | CA1 | C3 | 102.4° | 25.0° |
H1 | N1 | CA1 | CB1 | 19.5° | 95.0° |
H1 | N1 | CA1 | HA1 | 138.2° | 145.0° |
C3 | CA1 | CB1 | HA1 | 119.5° | 120.0° |
CA1 | C3 | O2 | N2 | 176.6° | 179.9° |
C3 | CA1 | CB1 | HB1 | 67.6° | 60.0° |
C3 | CA1 | CB1 | HB21 | 172.4° | 60.0° |
C3 | CA1 | CB1 | HB31 | 52.4° | 180.0° |
CA1 | C3 | N2 | C11 | 170.9° | 175.3° |
CA1 | C3 | N2 | HN1 | 9.1° | 4.7° |
C3 | CA1 | N1 | C | 77.6° | 154.9° |
CB1 | CA1 | C3 | O2 | 48.7° | 120.0° |
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 | 160.5° | 85.0° |
CB1 | CA1 | C3 | N2 | 128.5° | 60.0° |
HA1 | CA1 | C3 | O2 | 167.5° | 120.0° |
HA1 | CA1 | CB1 | HB1 | 51.9° | 180.0° |
HA1 | CA1 | CB1 | HB21 | 68.1° | 60.0° |
HA1 | CA1 | CB1 | HB31 | 171.9° | 60.0° |
HA1 | CA1 | N1 | C | 41.8° | 35.0° |
HA1 | CA1 | C3 | N2 | 9.7° | 60.1° |
O2 | C3 | N2 | C11 | 12.2° | 4.6° |
O2 | C3 | N2 | HN1 | 167.9° | 175.3° |
HB1 | CB1 | HB21 | HB31 | 120.0° | 120.0° |
C11 | N2 | HN1 | C3 | 180.0° | 179.9° |
N2 | C11 | C21 | C6 | 179.6° | 179.7° |
N2 | C11 | C21 | C31 | 179.9° | 180.0° |
N2 | C11 | C21 | H2 | 0.0° | 0.0° |
N2 | C11 | C6 | C5 | 179.3° | 179.7° |
N2 | C11 | C6 | H6 | 0.7° | 0.0° |
HN1 | N2 | C11 | C21 | 162.1° | 144.9° |
HN1 | N2 | C11 | C6 | 18.3° | 34.8° |
C11 | C21 | C31 | H2 | 180.0° | 180.0° |
C11 | C21 | C31 | C4 | 1.6° | 0.1° |
C11 | C21 | C31 | H3 | 178.4° | 179.9° |
C21 | C11 | C6 | C5 | 0.4° | 0.7° |
C21 | C11 | C6 | H6 | 179.6° | 179.7° |
C21 | C11 | N2 | C3 | 17.9° | 35.1° |
C6 | C11 | C21 | C31 | 0.4° | 0.3° |
C6 | C11 | C21 | H2 | 179.6° | 179.7° |
C11 | C6 | C5 | C4 | 0.0° | 0.7° |
C11 | C6 | C5 | H6 | 180.0° | 179.7° |
C11 | C6 | C5 | H5 | 179.9° | 179.7° |
C6 | C11 | N2 | C3 | 161.7° | 145.2° |
C21 | C31 | C4 | H3 | 180.0° | 179.9° |
C21 | C31 | C4 | C5 | 2.0° | 0.0° |
C21 | C31 | C4 | C7 | 179.1° | 180.0° |
H2 | C21 | C31 | C4 | 178.4° | 179.9° |
H2 | C21 | C31 | H3 | 1.6° | 0.0° |
C31 | C4 | C5 | C7 | 178.8° | 180.0° |
C31 | C4 | C5 | C6 | 1.1° | 0.3° |
C31 | C4 | C5 | H5 | 178.9° | 180.0° |
C31 | C4 | C7 | F11 | 42.3° | 90.0° |
C31 | C4 | C7 | F21 | 162.1° | 150.0° |
C31 | C4 | C7 | F31 | 76.0° | 30.0° |
H3 | C31 | C4 | C5 | 178.0° | 179.9° |
H3 | C31 | C4 | C7 | 0.9° | 0.1° |
C4 | C5 | C6 | H5 | 180.0° | 179.6° |
C4 | C5 | C6 | H6 | 180.0° | 179.7° |
C5 | C4 | C7 | F11 | 138.8° | 90.0° |
C5 | C4 | C7 | F21 | 19.0° | 30.0° |
C5 | C4 | C7 | F31 | 102.8° | 150.0° |
C7 | C4 | C5 | C6 | 180.0° | 179.7° |
C7 | C4 | C5 | H5 | 0.1° | 0.0° |
C4 | C7 | F11 | F21 | 124.7° | 120.1° |
C4 | C7 | F11 | F31 | 118.2° | 120.0° |
C4 | C7 | F21 | F31 | 122.1° | 120.0° |
H5 | C5 | C6 | H6 | 0.1° | 0.0° |
F11 | C7 | F21 | F31 | 117.7° | 119.9° |