RT0
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
F35 | C32 | sing | 1.35Å | 1.35Å | |
C32 | C31 | sing | 1.39Å | 1.39Å | Aromatic |
C32 | C33 | doub | 1.39Å | 1.40Å | Aromatic |
C31 | C30 | doub | 1.38Å | 1.40Å | Aromatic |
C30 | C29 | sing | 1.39Å | 1.40Å | Aromatic |
C33 | C34 | sing | 1.38Å | 1.40Å | Aromatic |
C34 | C29 | doub | 1.39Å | 1.40Å | Aromatic |
C29 | C27 | sing | 1.48Å | 1.51Å | |
C27 | N26 | sing | 1.35Å | 1.35Å | Aromatic |
C27 | C28 | doub | 1.36Å | 1.38Å | Aromatic |
N26 | N25 | doub | 1.29Å | 1.41Å | Aromatic |
N25 | N24 | sing | 1.29Å | 1.41Å | Aromatic |
C28 | N24 | sing | 1.35Å | 1.33Å | Aromatic |
N24 | C22 | sing | 1.47Å | 1.49Å | |
C22 | C21 | sing | 1.54Å | 1.51Å | |
C22 | C23 | sing | 1.55Å | 1.53Å | |
C21 | N9 | sing | 1.47Å | 1.48Å | |
C23 | C8 | sing | 1.55Å | 1.53Å | |
C8 | C6 | sing | 1.51Å | 1.52Å | |
C8 | N9 | sing | 1.48Å | 1.47Å | |
C6 | O7 | doub | 1.21Å | 1.25Å | |
C31 | H31 | sing | 1.08Å | 1.08Å | |
C33 | H33 | sing | 1.08Å | 1.08Å | |
C30 | H30 | sing | 1.08Å | 1.08Å | |
C34 | H34 | sing | 1.08Å | 1.08Å | |
C28 | H28 | sing | 1.08Å | 1.08Å | |
C22 | H22 | sing | 1.09Å | 1.10Å | |
C21 | H211 | sing | 1.09Å | 1.10Å | |
C21 | H212 | sing | 1.09Å | 1.10Å | |
C23 | H231 | sing | 1.09Å | 1.10Å | |
C23 | H232 | sing | 1.09Å | 1.10Å | |
C8 | H8 | sing | 1.09Å | 1.10Å | |
N9 | H1 | sing | 1.01Å | 1.00Å | |
C6 | OXT | sing | 1.34Å | 1.33Å | |
OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
F35 | C32 | C31 | 119.2° | 119.9° |
F35 | C32 | C33 | 120.7° | 119.9° |
C31 | C32 | C33 | 120.1° | 120.2° |
C32 | C31 | C30 | 119.7° | 120.1° |
C32 | C31 | H31 | 120.2° | 119.9° |
C32 | C33 | C34 | 120.0° | 120.1° |
C32 | C33 | H33 | 120.0° | 119.9° |
C31 | C30 | C29 | 120.8° | 119.9° |
C30 | C31 | H31 | 120.2° | 120.0° |
C31 | C30 | H30 | 119.6° | 120.0° |
C30 | C29 | C34 | 119.3° | 119.8° |
C30 | C29 | C27 | 119.6° | 120.1° |
C29 | C30 | H30 | 119.6° | 120.1° |
C33 | C34 | C29 | 120.1° | 119.9° |
C34 | C33 | H33 | 120.0° | 120.0° |
C33 | C34 | H34 | 120.0° | 120.1° |
C34 | C29 | C27 | 121.1° | 120.1° |
C29 | C34 | H34 | 119.9° | 120.0° |
C29 | C27 | N26 | 117.2° | 126.9° |
C29 | C27 | C28 | 131.9° | 126.9° |
N26 | C27 | C28 | 110.9° | 106.2° |
C27 | N26 | N25 | 107.3° | 108.8° |
C27 | C28 | N24 | 105.9° | 106.1° |
C27 | C28 | H28 | 127.1° | 127.0° |
N26 | N25 | N24 | 104.5° | 110.5° |
N25 | N24 | C28 | 111.3° | 108.4° |
N25 | N24 | C22 | 116.1° | 125.8° |
C28 | N24 | C22 | 132.5° | 125.8° |
N24 | C28 | H28 | 127.0° | 127.0° |
N24 | C22 | C21 | 105.2° | 110.7° |
N24 | C22 | C23 | 114.7° | 110.7° |
N24 | C22 | H22 | 110.4° | 110.6° |
C21 | C22 | C23 | 106.2° | 103.0° |
C22 | C21 | N9 | 101.7° | 107.2° |
C21 | C22 | H22 | 110.1° | 110.7° |
C22 | C21 | H211 | 111.4° | 109.9° |
C22 | C21 | H212 | 111.4° | 109.9° |
C22 | C23 | C8 | 103.5° | 101.6° |
C23 | C22 | H22 | 109.9° | 110.9° |
C22 | C23 | H231 | 110.9° | 111.0° |
C22 | C23 | H232 | 110.9° | 111.0° |
C21 | N9 | C8 | 112.1° | 108.6° |
N9 | C21 | H211 | 111.4° | 109.9° |
N9 | C21 | H212 | 111.4° | 109.9° |
C21 | N9 | H1 | 108.8° | 111.0° |
C23 | C8 | C6 | 112.4° | 110.3° |
C23 | C8 | N9 | 105.2° | 104.8° |
C8 | C23 | H231 | 111.0° | 111.0° |
C8 | C23 | H232 | 111.0° | 111.0° |
C23 | C8 | H8 | 109.3° | 110.3° |
C6 | C8 | N9 | 110.5° | 110.4° |
C8 | C6 | O7 | 120.7° | 120.0° |
C6 | C8 | H8 | 109.3° | 110.4° |
C8 | C6 | OXT | 117.9° | 120.0° |
N9 | C8 | H8 | 110.0° | 110.5° |
C8 | N9 | H1 | 108.8° | 111.0° |
O7 | C6 | OXT | 121.4° | 120.0° |
H211 | C21 | H212 | 109.5° | 110.0° |
H231 | C23 | H232 | 109.4° | 110.9° |
C6 | OXT | HXT | 109.5° | 117.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
F35 | C32 | C31 | C33 | 179.9° | 179.7° |
F35 | C32 | C31 | C30 | 179.9° | 180.0° |
F35 | C32 | C33 | C34 | 179.9° | 180.0° |
F35 | C32 | C31 | H31 | 0.0° | 0.0° |
F35 | C32 | C33 | H33 | 0.1° | 0.0° |
C32 | C31 | C30 | H31 | 180.0° | 180.0° |
C32 | C31 | C30 | C29 | 0.5° | 0.1° |
C31 | C32 | C33 | C34 | 0.2° | 0.3° |
C31 | C32 | C33 | H33 | 179.8° | 179.7° |
C32 | C31 | C30 | H30 | 179.5° | 179.9° |
C33 | C32 | C31 | C30 | 0.1° | 0.3° |
C32 | C33 | C34 | H33 | 180.0° | 180.0° |
C32 | C33 | C34 | C29 | 0.3° | 0.0° |
C33 | C32 | C31 | H31 | 179.9° | 179.7° |
C32 | C33 | C34 | H34 | 179.7° | 180.0° |
C31 | C30 | C29 | H30 | 180.0° | 180.0° |
C31 | C30 | C29 | C34 | 1.0° | 0.2° |
C31 | C30 | C29 | C27 | 179.7° | 180.0° |
C30 | C29 | C34 | C33 | 0.9° | 0.2° |
C30 | C29 | C34 | C27 | 178.7° | 179.8° |
C30 | C29 | C27 | N26 | 154.7° | 0.0° |
C30 | C29 | C27 | C28 | 24.1° | 179.7° |
C29 | C30 | C31 | H31 | 179.5° | 180.0° |
C30 | C29 | C34 | H34 | 179.1° | 179.8° |
C33 | C34 | C29 | H34 | 180.0° | 180.0° |
C33 | C34 | C29 | C27 | 179.6° | 180.0° |
C34 | C29 | C27 | N26 | 26.6° | 179.8° |
C34 | C29 | C27 | C28 | 154.5° | 0.1° |
C29 | C34 | C33 | H33 | 179.7° | 179.9° |
C34 | C29 | C30 | H30 | 179.0° | 179.8° |
C29 | C27 | N26 | C28 | 179.1° | 179.7° |
C29 | C27 | N26 | N25 | 179.1° | 180.0° |
C29 | C27 | C28 | N24 | 178.2° | 179.9° |
C27 | C29 | C30 | H30 | 0.3° | 0.0° |
C27 | C29 | C34 | H34 | 0.4° | 0.1° |
C29 | C27 | C28 | H28 | 1.8° | 0.1° |
C27 | N26 | N25 | N24 | 0.1° | 0.0° |
N26 | C27 | C28 | N24 | 2.9° | 0.3° |
N26 | C27 | C28 | H28 | 177.1° | 179.8° |
C28 | C27 | N26 | N25 | 1.9° | 0.2° |
C27 | C28 | N24 | N25 | 2.8° | 0.4° |
C27 | C28 | N24 | H28 | 180.0° | 179.8° |
C27 | C28 | N24 | C22 | 179.0° | 179.8° |
N26 | N25 | N24 | C28 | 1.7° | 0.2° |
N26 | N25 | N24 | C22 | 178.6° | 180.0° |
N25 | N24 | C28 | C22 | 176.2° | 179.8° |
N25 | N24 | C22 | C21 | 115.6° | 146.4° |
N25 | N24 | C22 | C23 | 128.1° | 100.0° |
N25 | N24 | C28 | H28 | 177.2° | 179.8° |
N25 | N24 | C22 | H22 | 3.2° | 23.3° |
C28 | N24 | C22 | C21 | 60.4° | 33.8° |
C28 | N24 | C22 | C23 | 55.9° | 79.8° |
C28 | N24 | C22 | H22 | 179.3° | 156.9° |
N24 | C22 | C21 | C23 | 122.0° | 118.4° |
N24 | C22 | C21 | H22 | 119.0° | 123.1° |
N24 | C22 | C23 | H22 | 125.1° | 123.2° |
N24 | C22 | C21 | N9 | 154.5° | 140.7° |
N24 | C22 | C23 | C8 | 148.2° | 154.0° |
C22 | N24 | C28 | H28 | 1.0° | 0.0° |
N24 | C22 | C21 | H211 | 35.8° | 21.3° |
N24 | C22 | C21 | H212 | 86.8° | 99.9° |
N24 | C22 | C23 | H231 | 92.7° | 87.9° |
N24 | C22 | C23 | H232 | 29.1° | 35.9° |
C21 | C22 | C23 | H22 | 119.1° | 118.5° |
C22 | C21 | N9 | H211 | 118.7° | 119.4° |
C22 | C21 | N9 | H212 | 118.7° | 119.4° |
C21 | C22 | C23 | C8 | 32.5° | 35.6° |
C22 | C21 | N9 | C8 | 21.0° | 1.0° |
C22 | C21 | H211 | H212 | 123.6° | 121.2° |
C21 | C22 | C23 | H231 | 151.5° | 153.7° |
C21 | C22 | C23 | H232 | 86.6° | 82.4° |
C22 | C21 | N9 | H1 | 141.4° | 121.3° |
C23 | C22 | C21 | N9 | 32.5° | 22.3° |
C22 | C23 | C8 | H231 | 119.0° | 118.1° |
C22 | C23 | C8 | H232 | 119.0° | 118.1° |
C22 | C23 | C8 | C6 | 139.2° | 155.9° |
C22 | C23 | C8 | N9 | 18.9° | 37.1° |
C23 | C22 | C21 | H211 | 86.2° | 97.1° |
C23 | C22 | C21 | H212 | 151.3° | 141.7° |
C22 | C23 | H231 | H232 | 122.7° | 123.9° |
C22 | C23 | C8 | H8 | 99.2° | 81.9° |
C21 | N9 | C8 | C23 | 1.3° | 24.1° |
C21 | N9 | C8 | C6 | 120.3° | 142.9° |
C21 | N9 | C8 | H1 | 120.4° | 122.3° |
N9 | C21 | C22 | H22 | 86.5° | 96.3° |
N9 | C21 | H211 | H212 | 123.6° | 121.1° |
C21 | N9 | C8 | H8 | 118.9° | 94.7° |
C23 | C8 | C6 | N9 | 117.3° | 115.4° |
C23 | C8 | C6 | H8 | 121.5° | 122.2° |
C23 | C8 | N9 | H8 | 117.6° | 118.8° |
C23 | C8 | C6 | O7 | 90.5° | 100.1° |
C8 | C23 | C22 | H22 | 86.7° | 82.8° |
C8 | C23 | H231 | H232 | 122.8° | 123.9° |
C23 | C8 | N9 | H1 | 121.7° | 98.2° |
C23 | C8 | C6 | OXT | 89.3° | 80.0° |
C6 | C8 | N9 | H8 | 120.8° | 122.4° |
C8 | C6 | O7 | OXT | 179.8° | 180.0° |
C6 | C8 | C23 | H231 | 101.7° | 86.0° |
C6 | C8 | C23 | H232 | 20.2° | 37.8° |
C6 | C8 | N9 | H1 | 0.1° | 20.6° |
C8 | C6 | OXT | HXT | 179.8° | 179.9° |
N9 | C8 | C6 | O7 | 26.7° | 15.3° |
C8 | N9 | C21 | H211 | 97.7° | 120.4° |
C8 | N9 | C21 | H212 | 139.8° | 118.5° |
N9 | C8 | C23 | H231 | 137.9° | 155.1° |
N9 | C8 | C23 | H232 | 100.2° | 81.0° |
N9 | C8 | C6 | OXT | 153.4° | 164.7° |
O7 | C6 | C8 | H8 | 148.0° | 137.7° |
O7 | C6 | OXT | HXT | 0.0° | 0.0° |
H31 | C31 | C30 | H30 | 0.5° | 0.0° |
H33 | C33 | C34 | H34 | 0.3° | 0.0° |
H22 | C22 | C21 | H211 | 154.8° | 144.3° |
H22 | C22 | C21 | H212 | 32.3° | 23.1° |
H22 | C22 | C23 | H231 | 32.4° | 35.3° |
H22 | C22 | C23 | H232 | 154.3° | 159.1° |
H211 | C21 | N9 | H1 | 22.7° | 1.9° |
H212 | C21 | N9 | H1 | 99.8° | 119.2° |
H231 | C23 | C8 | H8 | 19.8° | 36.2° |
H232 | C23 | C8 | H8 | 141.7° | 160.1° |
H8 | C8 | N9 | H1 | 120.7° | 143.0° |
H8 | C8 | C6 | OXT | 32.2° | 42.2° |