PRD_000360
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.51Å | 1.58Å | |
C1 | O | doub | 1.21Å | 1.25Å | |
C2 | F1 | sing | 1.40Å | 1.35Å | |
C2 | F2 | sing | 1.40Å | 1.35Å | |
C2 | F3 | sing | 1.40Å | 1.33Å | |
N | CA | sing | 1.47Å | 1.44Å | |
N | H | sing | 0.97Å | 1.00Å | |
CA | C | sing | 1.51Å | 1.53Å | |
CA | CB | sing | 1.53Å | 1.59Å | |
CA | HA | sing | 1.09Å | 1.10Å | |
C | O1 | doub | 1.21Å | 1.23Å | |
CB | CG1 | sing | 1.53Å | 1.50Å | |
CB | CG2 | sing | 1.53Å | 1.51Å | |
CB | HB | sing | 1.09Å | 1.10Å | |
CG1 | HG11 | sing | 1.09Å | 1.10Å | |
CG1 | HG12 | sing | 1.09Å | 1.10Å | |
CG1 | HG13 | sing | 1.09Å | 1.10Å | |
CG2 | HG21 | sing | 1.09Å | 1.10Å | |
CG2 | HG22 | sing | 1.09Å | 1.10Å | |
CG2 | HG23 | sing | 1.09Å | 1.10Å | |
N1 | CA1 | sing | 1.47Å | 1.47Å | |
N1 | H1 | sing | 0.97Å | 1.00Å | |
CA1 | C3 | sing | 1.51Å | 1.52Å | |
CA1 | CB1 | sing | 1.53Å | 1.53Å | |
CA1 | HA1 | sing | 1.09Å | 1.10Å | |
C3 | O2 | doub | 1.21Å | 1.24Å | |
CB1 | HB1 | sing | 1.09Å | 1.10Å | |
CB1 | HB2 | sing | 1.09Å | 1.10Å | |
CB1 | HB3 | sing | 1.09Å | 1.10Å | |
N2 | C11 | sing | 1.40Å | 1.35Å | |
N2 | HN2 | sing | 0.97Å | 1.00Å | |
C11 | C21 | doub | 1.39Å | 1.38Å | Aromatic |
C11 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
C21 | C31 | sing | 1.38Å | 1.37Å | Aromatic |
C21 | H2 | sing | 1.08Å | 1.08Å | |
C31 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
C31 | H3 | sing | 1.08Å | 1.08Å | |
C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
C4 | C7 | sing | 1.51Å | 1.58Å | |
C5 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C6 | H6 | sing | 1.08Å | 1.08Å | |
C7 | F11 | sing | 1.40Å | 1.38Å | |
C7 | F21 | sing | 1.40Å | 1.33Å | |
C7 | F31 | sing | 1.40Å | 1.34Å | |
C1 | N | sing | 1.35Å | 1.35Å | |
C | N1 | sing | 1.35Å | 1.35Å | |
C3 | N2 | sing | 1.35Å | 1.35Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | O | 122.3° | 120.0° |
C1 | C2 | F1 | 116.9° | 109.5° |
C1 | C2 | F2 | 112.6° | 109.5° |
C1 | C2 | F3 | 109.5° | 109.4° |
C2 | C1 | N | 116.6° | 120.0° |
O | C1 | N | 121.0° | 120.0° |
F1 | C2 | F2 | 104.0° | 109.5° |
F1 | C2 | F3 | 106.7° | 109.5° |
F2 | C2 | F3 | 106.5° | 109.5° |
CA | N | H | 118.2° | 120.0° |
N | CA | C | 106.9° | 109.5° |
N | CA | CB | 103.4° | 109.5° |
N | CA | HA | 118.6° | 109.5° |
CA | N | C1 | 123.6° | 120.0° |
H | N | C1 | 118.2° | 120.0° |
C | CA | CB | 118.7° | 109.5° |
C | CA | HA | 103.3° | 109.4° |
CA | C | O1 | 121.0° | 120.0° |
CA | C | N1 | 116.3° | 120.0° |
CB | CA | HA | 106.8° | 109.5° |
CA | CB | CG1 | 112.7° | 109.5° |
CA | CB | CG2 | 108.8° | 109.5° |
CA | CB | HB | 108.4° | 109.5° |
O1 | C | N1 | 122.1° | 120.0° |
CG1 | CB | CG2 | 111.3° | 109.5° |
CG1 | CB | HB | 105.7° | 109.5° |
CB | CG1 | HG11 | 109.5° | 109.5° |
CB | CG1 | HG12 | 109.4° | 109.5° |
CB | CG1 | HG13 | 109.4° | 109.5° |
CG2 | CB | HB | 109.9° | 109.5° |
CB | CG2 | HG21 | 109.5° | 109.5° |
CB | CG2 | HG22 | 109.5° | 109.5° |
CB | CG2 | HG23 | 109.4° | 109.5° |
HG11 | CG1 | HG12 | 109.5° | 109.5° |
HG11 | CG1 | HG13 | 109.5° | 109.5° |
HG12 | CG1 | HG13 | 109.5° | 109.5° |
HG21 | CG2 | HG22 | 109.5° | 109.5° |
HG21 | CG2 | HG23 | 109.5° | 109.4° |
HG22 | CG2 | HG23 | 109.5° | 109.4° |
CA1 | N1 | H1 | 119.7° | 120.0° |
N1 | CA1 | C3 | 105.6° | 109.4° |
N1 | CA1 | CB1 | 113.1° | 109.5° |
N1 | CA1 | HA1 | 109.2° | 109.5° |
CA1 | N1 | C | 120.6° | 120.0° |
H1 | N1 | C | 119.7° | 120.0° |
C3 | CA1 | CB1 | 107.8° | 109.5° |
C3 | CA1 | HA1 | 114.4° | 109.5° |
CA1 | C3 | O2 | 121.9° | 120.0° |
CA1 | C3 | N2 | 107.6° | 120.0° |
CB1 | CA1 | HA1 | 107.0° | 109.5° |
CA1 | CB1 | HB1 | 109.5° | 109.4° |
CA1 | CB1 | HB2 | 109.5° | 109.5° |
CA1 | CB1 | HB3 | 109.5° | 109.5° |
O2 | C3 | N2 | 130.3° | 120.0° |
HB1 | CB1 | HB2 | 109.5° | 109.4° |
HB1 | CB1 | HB3 | 109.5° | 109.5° |
HB2 | CB1 | HB3 | 109.5° | 109.5° |
C11 | N2 | HN2 | 118.0° | 120.0° |
N2 | C11 | C21 | 117.1° | 120.1° |
N2 | C11 | C6 | 123.5° | 120.0° |
C11 | N2 | C3 | 123.9° | 120.0° |
HN2 | N2 | C3 | 118.1° | 120.0° |
C21 | C11 | C6 | 119.4° | 119.9° |
C11 | C21 | C31 | 120.7° | 119.9° |
C11 | C21 | H2 | 119.7° | 120.0° |
C11 | C6 | C5 | 120.2° | 119.9° |
C11 | C6 | H6 | 119.9° | 120.0° |
C31 | C21 | H2 | 119.7° | 120.0° |
C21 | C31 | C4 | 120.3° | 120.0° |
C21 | C31 | H3 | 119.8° | 120.0° |
C4 | C31 | H3 | 119.9° | 120.0° |
C31 | C4 | C5 | 119.0° | 120.1° |
C31 | C4 | C7 | 120.4° | 119.9° |
C5 | C4 | C7 | 120.6° | 120.0° |
C4 | C5 | C6 | 120.4° | 120.1° |
C4 | C5 | H5 | 119.8° | 119.9° |
C4 | C7 | F11 | 119.4° | 109.4° |
C4 | C7 | F21 | 108.5° | 109.5° |
C4 | C7 | F31 | 110.9° | 109.5° |
C6 | C5 | H5 | 119.8° | 120.0° |
C5 | C6 | H6 | 119.9° | 120.1° |
F11 | C7 | F21 | 105.1° | 109.5° |
F11 | C7 | F31 | 106.8° | 109.5° |
F21 | C7 | F31 | 105.2° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | O | N | 174.9° | 179.8° |
C1 | C2 | F1 | F2 | 124.8° | 120.0° |
C1 | C2 | F1 | F3 | 122.8° | 120.0° |
C1 | C2 | F2 | F3 | 120.1° | 119.9° |
C2 | C1 | N | CA | 177.3° | 179.9° |
C2 | C1 | N | H | 2.8° | 0.0° |
O | C1 | C2 | F1 | 178.9° | 0.1° |
O | C1 | C2 | F2 | 60.8° | 120.0° |
O | C1 | C2 | F3 | 57.5° | 120.0° |
O | C1 | N | CA | 7.6° | 0.3° |
O | C1 | N | H | 172.4° | 179.8° |
F1 | C2 | F2 | F3 | 112.5° | 120.0° |
F1 | C2 | C1 | N | 3.8° | 179.7° |
F2 | C2 | C1 | N | 124.1° | 60.2° |
F3 | C2 | C1 | N | 117.6° | 59.7° |
CA | N | H | C1 | 180.0° | 179.9° |
N | CA | C | CB | 116.2° | 120.0° |
N | CA | C | HA | 125.9° | 120.0° |
N | CA | CB | HA | 125.9° | 120.0° |
N | CA | C | O1 | 36.8° | 18.4° |
N | CA | CB | CG1 | 81.9° | 65.4° |
N | CA | CB | CG2 | 154.1° | 54.6° |
N | CA | CB | HB | 34.7° | 174.6° |
N | CA | C | N1 | 134.7° | 161.6° |
H | N | CA | C | 108.6° | 24.9° |
H | N | CA | CB | 17.4° | 95.1° |
H | N | CA | HA | 135.4° | 144.9° |
C | CA | CB | HA | 116.0° | 120.0° |
CA | C | O1 | N1 | 170.9° | 180.0° |
C | CA | CB | CG1 | 36.2° | 174.5° |
C | CA | CB | CG2 | 87.8° | 65.5° |
C | CA | CB | HB | 152.8° | 54.5° |
CA | C | N1 | CA1 | 178.1° | 174.9° |
CA | C | N1 | H1 | 1.9° | 5.1° |
C | CA | N | C1 | 71.4° | 155.0° |
CB | CA | C | O1 | 79.5° | 101.6° |
CA | CB | CG1 | CG2 | 122.5° | 120.0° |
CA | CB | CG1 | HB | 118.2° | 120.0° |
CA | CB | CG2 | HB | 118.5° | 120.0° |
CA | CB | CG1 | HG11 | 139.4° | 67.0° |
CA | CB | CG1 | HG12 | 19.4° | 173.0° |
CA | CB | CG1 | HG13 | 100.6° | 53.0° |
CA | CB | CG2 | HG21 | 31.6° | 60.0° |
CA | CB | CG2 | HG22 | 151.6° | 180.0° |
CA | CB | CG2 | HG23 | 88.4° | 60.0° |
CB | CA | N | C1 | 162.6° | 85.0° |
CB | CA | C | N1 | 109.1° | 78.4° |
HA | CA | C | O1 | 162.6° | 138.4° |
HA | CA | CB | CG1 | 152.2° | 54.5° |
HA | CA | CB | CG2 | 28.2° | 174.5° |
HA | CA | CB | HB | 91.2° | 65.4° |
HA | CA | N | C1 | 44.7° | 35.0° |
HA | CA | C | N1 | 8.8° | 41.6° |
O1 | C | N1 | CA1 | 10.6° | 5.1° |
O1 | C | N1 | H1 | 169.4° | 174.9° |
CG1 | CB | CG2 | HB | 116.7° | 120.0° |
CB | CG1 | HG11 | HG12 | 120.0° | 120.0° |
CB | CG1 | HG11 | HG13 | 120.0° | 120.0° |
CB | CG1 | HG12 | HG13 | 120.0° | 120.0° |
CG1 | CB | CG2 | HG21 | 156.4° | 180.0° |
CG1 | CB | CG2 | HG22 | 83.6° | 60.0° |
CG1 | CB | CG2 | HG23 | 36.4° | 60.0° |
CG2 | CB | CG1 | HG11 | 98.1° | 53.0° |
CG2 | CB | CG1 | HG12 | 141.9° | 67.0° |
CG2 | CB | CG1 | HG13 | 21.9° | 173.0° |
CB | CG2 | HG21 | HG22 | 120.0° | 120.0° |
CB | CG2 | HG21 | HG23 | 120.0° | 120.0° |
CB | CG2 | HG22 | HG23 | 120.0° | 120.0° |
HB | CB | CG1 | HG11 | 21.1° | 173.0° |
HB | CB | CG1 | HG12 | 98.9° | 53.0° |
HB | CB | CG1 | HG13 | 141.1° | 67.0° |
HB | CB | CG2 | HG21 | 86.9° | 60.0° |
HB | CB | CG2 | HG22 | 33.1° | 60.0° |
HB | CB | CG2 | HG23 | 153.1° | 180.0° |
HG11 | CG1 | HG12 | HG13 | 120.0° | 120.0° |
HG21 | CG2 | HG22 | HG23 | 120.0° | 119.9° |
CA1 | N1 | H1 | C | 180.0° | 180.0° |
N1 | CA1 | C3 | CB1 | 121.2° | 120.0° |
N1 | CA1 | C3 | HA1 | 120.0° | 120.0° |
N1 | CA1 | CB1 | HA1 | 120.2° | 120.0° |
N1 | CA1 | C3 | O2 | 63.6° | 0.0° |
N1 | CA1 | CB1 | HB1 | 172.1° | 180.0° |
N1 | CA1 | CB1 | HB2 | 52.1° | 60.1° |
N1 | CA1 | CB1 | HB3 | 67.9° | 60.0° |
N1 | CA1 | C3 | N2 | 111.1° | 180.0° |
H1 | N1 | CA1 | C3 | 106.9° | 25.0° |
H1 | N1 | CA1 | CB1 | 10.8° | 95.0° |
H1 | N1 | CA1 | HA1 | 129.7° | 145.0° |
C3 | CA1 | CB1 | HA1 | 123.4° | 120.0° |
CA1 | C3 | O2 | N2 | 173.4° | 179.9° |
C3 | CA1 | CB1 | HB1 | 71.6° | 60.1° |
C3 | CA1 | CB1 | HB2 | 168.4° | 180.0° |
C3 | CA1 | CB1 | HB3 | 48.4° | 59.9° |
CA1 | C3 | N2 | C11 | 175.9° | 174.7° |
CA1 | C3 | N2 | HN2 | 4.1° | 5.3° |
C3 | CA1 | N1 | C | 73.1° | 155.1° |
CB1 | CA1 | C3 | O2 | 57.5° | 120.0° |
CA1 | CB1 | HB1 | HB2 | 120.0° | 120.0° |
CA1 | CB1 | HB1 | HB3 | 120.0° | 120.0° |
CA1 | CB1 | HB2 | HB3 | 120.0° | 120.0° |
CB1 | CA1 | N1 | C | 169.2° | 85.0° |
CB1 | CA1 | C3 | N2 | 127.7° | 60.1° |
HA1 | CA1 | C3 | O2 | 176.3° | 120.0° |
HA1 | CA1 | CB1 | HB1 | 51.8° | 59.9° |
HA1 | CA1 | CB1 | HB2 | 68.2° | 60.0° |
HA1 | CA1 | CB1 | HB3 | 171.8° | 179.9° |
HA1 | CA1 | N1 | C | 50.2° | 35.0° |
HA1 | CA1 | C3 | N2 | 8.9° | 59.9° |
O2 | C3 | N2 | C11 | 1.7° | 5.2° |
O2 | C3 | N2 | HN2 | 178.3° | 174.7° |
HB1 | CB1 | HB2 | HB3 | 120.0° | 120.0° |
C11 | N2 | HN2 | C3 | 180.0° | 179.9° |
N2 | C11 | C21 | C6 | 178.1° | 179.7° |
N2 | C11 | C21 | C31 | 177.6° | 179.9° |
N2 | C11 | C21 | H2 | 2.5° | 0.0° |
N2 | C11 | C6 | C5 | 177.4° | 179.6° |
N2 | C11 | C6 | H6 | 2.7° | 0.0° |
HN2 | N2 | C11 | C21 | 4.8° | 34.7° |
HN2 | N2 | C11 | C6 | 177.2° | 145.0° |
C11 | C21 | C31 | H2 | 180.0° | 179.9° |
C11 | C21 | C31 | C4 | 0.1° | 0.0° |
C11 | C21 | C31 | H3 | 179.9° | 180.0° |
C21 | C11 | C6 | C5 | 0.6° | 0.6° |
C21 | C11 | C6 | H6 | 179.3° | 179.7° |
C21 | C11 | N2 | C3 | 175.3° | 145.4° |
C6 | C11 | C21 | C31 | 0.6° | 0.3° |
C6 | C11 | C21 | H2 | 179.4° | 179.7° |
C11 | C6 | C5 | C4 | 0.0° | 0.6° |
C11 | C6 | C5 | H6 | 180.0° | 179.7° |
C11 | C6 | C5 | H5 | 180.0° | 179.6° |
C6 | C11 | N2 | C3 | 2.8° | 34.9° |
C21 | C31 | C4 | H3 | 180.0° | 179.9° |
C21 | C31 | C4 | C5 | 0.7° | 0.0° |
C21 | C31 | C4 | C7 | 176.6° | 180.0° |
H2 | C21 | C31 | C4 | 179.9° | 180.0° |
H2 | C21 | C31 | H3 | 0.1° | 0.1° |
C31 | C4 | C5 | C7 | 177.3° | 180.0° |
C31 | C4 | C5 | C6 | 0.7° | 0.3° |
C31 | C4 | C5 | H5 | 179.3° | 179.9° |
C31 | C4 | C7 | F11 | 175.1° | 90.0° |
C31 | C4 | C7 | F21 | 54.9° | 150.0° |
C31 | C4 | C7 | F31 | 60.1° | 30.0° |
H3 | C31 | C4 | C5 | 179.3° | 180.0° |
H3 | C31 | C4 | C7 | 3.4° | 0.0° |
C4 | C5 | C6 | H5 | 180.0° | 179.7° |
C4 | C5 | C6 | H6 | 180.0° | 179.7° |
C5 | C4 | C7 | F11 | 2.1° | 90.0° |
C5 | C4 | C7 | F21 | 122.3° | 29.9° |
C5 | C4 | C7 | F31 | 122.6° | 150.0° |
C7 | C4 | C5 | C6 | 176.6° | 179.7° |
C7 | C4 | C5 | H5 | 3.3° | 0.0° |
C4 | C7 | F11 | F21 | 121.9° | 119.9° |
C4 | C7 | F11 | F31 | 126.7° | 120.0° |
C4 | C7 | F21 | F31 | 118.7° | 120.0° |
H5 | C5 | C6 | H6 | 0.1° | 0.0° |
F11 | C7 | F21 | F31 | 112.6° | 120.0° |