RCR
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O26 | C02 | doub | 1.21Å | 1.25Å | |
C02 | O01 | sing | 1.34Å | 1.24Å | |
C02 | C03 | sing | 1.51Å | 1.60Å | |
C24 | C23 | sing | 1.54Å | 1.55Å | |
C24 | C21 | sing | 1.52Å | 1.53Å | |
F25 | C03 | sing | 1.40Å | 1.34Å | |
C23 | C22 | sing | 1.54Å | 1.51Å | |
C03 | C21 | sing | 1.53Å | 1.58Å | |
C03 | C04 | sing | 1.54Å | 1.56Å | |
C22 | C21 | sing | 1.52Å | 1.53Å | |
C21 | C20 | sing | 1.54Å | 1.50Å | |
C04 | N05 | sing | 1.48Å | 1.50Å | |
C20 | N05 | sing | 1.49Å | 1.45Å | |
N05 | C06 | sing | 1.38Å | 1.42Å | |
C13 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
C13 | C08 | sing | 1.39Å | 1.40Å | Aromatic |
C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
C06 | N19 | doub | 1.33Å | 1.37Å | Aromatic |
C06 | C07 | sing | 1.40Å | 1.41Å | Aromatic |
C08 | C07 | sing | 1.47Å | 1.47Å | Aromatic |
C08 | C09 | doub | 1.40Å | 1.42Å | Aromatic |
N19 | C18 | sing | 1.32Å | 1.35Å | Aromatic |
C07 | C16 | doub | 1.40Å | 1.44Å | Aromatic |
C11 | BR14 | sing | 1.89Å | 1.94Å | |
C11 | C10 | doub | 1.38Å | 1.36Å | Aromatic |
C09 | C10 | sing | 1.39Å | 1.37Å | Aromatic |
C09 | N15 | sing | 1.38Å | 1.38Å | Aromatic |
C18 | N17 | doub | 1.32Å | 1.35Å | Aromatic |
C16 | N15 | sing | 1.37Å | 1.37Å | Aromatic |
C16 | N17 | sing | 1.33Å | 1.37Å | Aromatic |
C18 | H181 | sing | 1.08Å | 1.08Å | |
C13 | H131 | sing | 1.08Å | 1.08Å | |
C12 | H121 | sing | 1.08Å | 1.08Å | |
C10 | H101 | sing | 1.08Å | 1.08Å | |
C20 | H202 | sing | 1.09Å | 1.10Å | |
C20 | H201 | sing | 1.09Å | 1.10Å | |
C04 | H042 | sing | 1.09Å | 1.10Å | |
C04 | H041 | sing | 1.09Å | 1.10Å | |
C22 | H221 | sing | 1.09Å | 1.10Å | |
C22 | H222 | sing | 1.09Å | 1.10Å | |
C23 | H231 | sing | 1.09Å | 1.10Å | |
C23 | H232 | sing | 1.09Å | 1.10Å | |
C24 | H241 | sing | 1.09Å | 1.10Å | |
C24 | H242 | sing | 1.09Å | 1.10Å | |
N15 | H151 | sing | 0.97Å | 1.00Å | |
O01 | H1 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O26 | C02 | O01 | 127.3° | 120.0° |
O26 | C02 | C03 | 115.2° | 120.0° |
O01 | C02 | C03 | 117.5° | 120.0° |
C02 | O01 | H1 | 109.5° | 117.0° |
C02 | C03 | F25 | 108.9° | 110.3° |
C02 | C03 | C21 | 114.1° | 110.3° |
C02 | C03 | C04 | 110.9° | 110.4° |
C23 | C24 | C21 | 89.7° | 86.6° |
C24 | C23 | C22 | 87.8° | 87.3° |
C24 | C23 | H231 | 114.6° | 113.5° |
C24 | C23 | H232 | 114.6° | 113.6° |
C23 | C24 | H241 | 114.2° | 113.7° |
C23 | C24 | H242 | 114.2° | 113.6° |
C24 | C21 | C03 | 118.5° | 116.1° |
C24 | C21 | C22 | 87.8° | 88.5° |
C24 | C21 | C20 | 122.2° | 115.9° |
C21 | C24 | H241 | 114.2° | 113.7° |
C21 | C24 | H242 | 114.2° | 113.7° |
F25 | C03 | C21 | 111.0° | 110.4° |
F25 | C03 | C04 | 110.4° | 110.5° |
C23 | C22 | C21 | 91.1° | 86.7° |
C23 | C22 | H221 | 113.9° | 113.7° |
C23 | C22 | H222 | 113.8° | 113.8° |
C22 | C23 | H231 | 114.6° | 113.6° |
C22 | C23 | H232 | 114.6° | 113.6° |
C21 | C03 | C04 | 101.5° | 104.8° |
C03 | C21 | C22 | 118.6° | 116.2° |
C03 | C21 | C20 | 101.5° | 104.4° |
C03 | C04 | N05 | 106.6° | 107.0° |
C03 | C04 | H042 | 110.2° | 109.9° |
C03 | C04 | H041 | 110.2° | 109.9° |
C22 | C21 | C20 | 108.7° | 116.0° |
C21 | C22 | H221 | 113.9° | 113.7° |
C21 | C22 | H222 | 113.9° | 113.7° |
C21 | C20 | N05 | 103.2° | 103.1° |
C21 | C20 | H202 | 111.0° | 110.7° |
C21 | C20 | H201 | 111.0° | 110.8° |
C04 | N05 | C20 | 103.3° | 106.1° |
C04 | N05 | C06 | 119.3° | 111.0° |
N05 | C04 | H042 | 110.2° | 109.9° |
N05 | C04 | H041 | 110.2° | 109.9° |
C20 | N05 | C06 | 119.3° | 111.0° |
N05 | C20 | H202 | 111.0° | 110.7° |
N05 | C20 | H201 | 111.0° | 110.7° |
N05 | C06 | N19 | 114.9° | 120.7° |
N05 | C06 | C07 | 125.0° | 120.8° |
C12 | C13 | C08 | 119.8° | 119.8° |
C13 | C12 | C11 | 118.9° | 120.2° |
C12 | C13 | H131 | 120.1° | 120.1° |
C13 | C12 | H121 | 120.6° | 119.9° |
C13 | C08 | C07 | 136.5° | 133.7° |
C13 | C08 | C09 | 117.1° | 120.0° |
C08 | C13 | H131 | 120.1° | 120.1° |
C12 | C11 | BR14 | 120.7° | 119.7° |
C12 | C11 | C10 | 124.2° | 120.5° |
C11 | C12 | H121 | 120.6° | 119.9° |
N19 | C06 | C07 | 119.9° | 118.5° |
C06 | N19 | C18 | 119.9° | 120.9° |
C06 | C07 | C08 | 141.2° | 134.7° |
C06 | C07 | C16 | 114.0° | 118.7° |
C07 | C08 | C09 | 106.4° | 106.3° |
C08 | C07 | C16 | 104.8° | 106.6° |
C08 | C09 | C10 | 124.2° | 119.3° |
C08 | C09 | N15 | 110.0° | 108.3° |
N19 | C18 | N17 | 127.2° | 122.6° |
N19 | C18 | H181 | 116.4° | 118.7° |
C07 | C16 | N15 | 110.6° | 108.4° |
C07 | C16 | N17 | 127.4° | 118.5° |
BR14 | C11 | C10 | 115.1° | 119.7° |
C11 | C10 | C09 | 115.9° | 120.1° |
C11 | C10 | H101 | 122.1° | 120.0° |
C10 | C09 | N15 | 125.9° | 132.4° |
C09 | C10 | H101 | 122.0° | 119.9° |
C09 | N15 | C16 | 108.2° | 110.4° |
C09 | N15 | H151 | 125.9° | 124.8° |
C18 | N17 | C16 | 111.6° | 120.8° |
N17 | C18 | H181 | 116.4° | 118.7° |
N15 | C16 | N17 | 122.0° | 133.2° |
C16 | N15 | H151 | 125.9° | 124.8° |
H202 | C20 | H201 | 109.5° | 110.7° |
H042 | C04 | H041 | 109.5° | 110.1° |
H221 | C22 | H222 | 109.5° | 112.9° |
H231 | C23 | H232 | 109.5° | 112.8° |
H241 | C24 | H242 | 109.4° | 113.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O26 | C02 | O01 | C03 | 177.6° | 179.9° |
O26 | C02 | C03 | F25 | 0.0° | 130.4° |
O26 | C02 | C03 | C21 | 124.6° | 107.3° |
O26 | C02 | C03 | C04 | 121.6° | 8.1° |
O26 | C02 | O01 | H1 | 0.0° | 0.1° |
O01 | C02 | C03 | F25 | 177.9° | 49.5° |
O01 | C02 | C03 | C21 | 57.5° | 72.8° |
O01 | C02 | C03 | C04 | 56.2° | 171.9° |
C02 | C03 | C21 | C24 | 75.8° | 91.5° |
C02 | C03 | F25 | C21 | 126.3° | 122.2° |
C02 | C03 | F25 | C04 | 122.0° | 122.3° |
C02 | C03 | C21 | C04 | 119.3° | 118.8° |
C02 | C03 | C21 | C22 | 28.4° | 10.5° |
C02 | C03 | C21 | C20 | 147.3° | 139.6° |
C02 | C03 | C04 | N05 | 122.3° | 116.8° |
C02 | C03 | C04 | H042 | 2.7° | 2.5° |
C02 | C03 | C04 | H041 | 118.2° | 123.9° |
C03 | C02 | O01 | H1 | 177.6° | 180.0° |
C23 | C24 | C21 | H241 | 116.5° | 114.4° |
C23 | C24 | C21 | H242 | 116.5° | 114.4° |
C24 | C23 | C22 | H231 | 116.1° | 114.6° |
C24 | C23 | C22 | H232 | 116.1° | 114.6° |
C23 | C24 | C21 | C03 | 135.8° | 143.3° |
C23 | C24 | C21 | C22 | 14.3° | 24.7° |
C23 | C24 | C21 | C20 | 96.5° | 93.6° |
C24 | C23 | C22 | H221 | 131.3° | 90.0° |
C24 | C23 | C22 | H222 | 102.3° | 138.9° |
C24 | C23 | H231 | H232 | 130.3° | 131.1° |
C23 | C24 | H241 | H242 | 129.4° | 131.4° |
C24 | C21 | C03 | F25 | 47.6° | 30.7° |
C24 | C21 | C03 | C22 | 104.2° | 102.0° |
C24 | C21 | C03 | C20 | 136.9° | 128.9° |
C24 | C21 | C03 | C04 | 165.0° | 149.7° |
C24 | C21 | C22 | C20 | 123.4° | 118.3° |
C24 | C21 | C20 | N05 | 177.8° | 165.0° |
C24 | C21 | C20 | H202 | 63.2° | 46.7° |
C24 | C21 | C20 | H201 | 58.8° | 76.5° |
C24 | C21 | C22 | H221 | 131.4° | 89.7° |
C24 | C21 | C22 | H222 | 102.1° | 139.3° |
C21 | C24 | C23 | H231 | 101.7° | 139.1° |
C21 | C24 | C23 | H232 | 130.6° | 90.2° |
C21 | C24 | H241 | H242 | 129.4° | 131.5° |
F25 | C03 | C21 | C04 | 117.3° | 119.0° |
F25 | C03 | C21 | C22 | 151.8° | 132.7° |
F25 | C03 | C21 | C20 | 89.3° | 98.2° |
F25 | C03 | C04 | N05 | 117.0° | 120.9° |
F25 | C03 | C04 | H042 | 123.5° | 119.8° |
F25 | C03 | C04 | H041 | 2.6° | 1.6° |
C23 | C22 | C21 | C03 | 136.2° | 143.3° |
C23 | C22 | C21 | H221 | 116.8° | 114.5° |
C23 | C22 | C21 | H222 | 116.8° | 114.5° |
C23 | C22 | C21 | C20 | 108.7° | 93.5° |
C23 | C22 | H221 | H222 | 128.7° | 131.5° |
C22 | C23 | H231 | H232 | 130.3° | 131.2° |
C22 | C23 | C24 | H241 | 102.1° | 138.9° |
C22 | C23 | C24 | H242 | 131.0° | 90.0° |
C03 | C21 | C22 | C20 | 115.1° | 123.2° |
C21 | C03 | C04 | N05 | 0.8° | 2.0° |
C03 | C21 | C20 | N05 | 47.4° | 36.0° |
C03 | C21 | C20 | H202 | 71.6° | 82.4° |
C03 | C21 | C20 | H201 | 166.4° | 154.4° |
C21 | C03 | C04 | H042 | 118.8° | 121.3° |
C21 | C03 | C04 | H041 | 120.3° | 117.4° |
C03 | C21 | C22 | H221 | 107.0° | 28.8° |
C03 | C21 | C22 | H222 | 19.4° | 102.2° |
C03 | C21 | C24 | H241 | 19.3° | 102.3° |
C03 | C21 | C24 | H242 | 107.7° | 28.9° |
C04 | C03 | C21 | C22 | 90.8° | 108.3° |
C04 | C03 | C21 | C20 | 28.1° | 20.8° |
C03 | C04 | N05 | H042 | 119.5° | 119.3° |
C03 | C04 | N05 | H041 | 119.6° | 119.3° |
C03 | C04 | N05 | C20 | 28.1° | 25.0° |
C03 | C04 | N05 | C06 | 163.2° | 145.7° |
C03 | C04 | H042 | H041 | 121.3° | 121.3° |
C22 | C21 | C20 | N05 | 78.4° | 93.2° |
C22 | C21 | C20 | H202 | 162.6° | 148.4° |
C22 | C21 | C20 | H201 | 40.6° | 25.3° |
C21 | C22 | H221 | H222 | 128.7° | 131.4° |
C21 | C22 | C23 | H231 | 101.6° | 139.0° |
C21 | C22 | C23 | H232 | 130.6° | 90.2° |
C22 | C21 | C24 | H241 | 102.2° | 139.1° |
C22 | C21 | C24 | H242 | 130.8° | 89.7° |
C21 | C20 | N05 | C04 | 47.4° | 37.8° |
C21 | C20 | N05 | H202 | 119.0° | 118.4° |
C21 | C20 | N05 | H201 | 119.0° | 118.5° |
C21 | C20 | N05 | C06 | 177.5° | 158.5° |
C21 | C20 | H202 | H201 | 122.9° | 123.2° |
C20 | C21 | C22 | H221 | 8.1° | 152.0° |
C20 | C21 | C22 | H222 | 134.5° | 21.0° |
C20 | C21 | C24 | H241 | 147.0° | 20.8° |
C20 | C21 | C24 | H242 | 20.0° | 152.0° |
C04 | N05 | C20 | C06 | 135.1° | 120.7° |
C04 | N05 | C06 | N19 | 137.4° | 60.4° |
C04 | N05 | C06 | C07 | 48.1° | 118.9° |
C04 | N05 | C20 | H202 | 71.6° | 80.5° |
C04 | N05 | C20 | H201 | 166.4° | 156.3° |
N05 | C04 | H042 | H041 | 121.3° | 121.2° |
C20 | N05 | C06 | N19 | 9.4° | 57.3° |
C20 | N05 | C06 | C07 | 176.2° | 123.4° |
N05 | C20 | H202 | H201 | 122.9° | 123.1° |
C20 | N05 | C04 | H042 | 147.6° | 144.3° |
C20 | N05 | C04 | H041 | 91.5° | 94.4° |
N05 | C06 | N19 | C07 | 174.8° | 179.4° |
N05 | C06 | C07 | C08 | 5.5° | 0.6° |
N05 | C06 | N19 | C18 | 177.6° | 179.9° |
N05 | C06 | C07 | C16 | 176.0° | 179.7° |
C06 | N05 | C20 | H202 | 63.5° | 40.1° |
C06 | N05 | C20 | H201 | 58.5° | 83.0° |
C06 | N05 | C04 | H042 | 77.2° | 95.0° |
C06 | N05 | C04 | H041 | 43.7° | 26.3° |
C12 | C13 | C08 | H131 | 180.0° | 179.9° |
C13 | C12 | C11 | H121 | 180.0° | 179.9° |
C12 | C13 | C08 | C07 | 179.8° | 179.9° |
C12 | C13 | C08 | C09 | 0.1° | 0.1° |
C13 | C12 | C11 | BR14 | 179.3° | 180.0° |
C13 | C12 | C11 | C10 | 0.2° | 0.0° |
C08 | C13 | C12 | C11 | 0.1° | 0.1° |
C13 | C08 | C07 | C06 | 2.5° | 0.1° |
C13 | C08 | C07 | C09 | 179.7° | 180.0° |
C13 | C08 | C07 | C16 | 179.0° | 179.3° |
C13 | C08 | C09 | C10 | 0.3° | 0.0° |
C13 | C08 | C09 | N15 | 179.6° | 178.9° |
C08 | C13 | C12 | H121 | 179.9° | 180.0° |
C12 | C11 | BR14 | C10 | 179.6° | 180.0° |
C12 | C11 | C10 | C09 | 0.1° | 0.1° |
C11 | C12 | C13 | H131 | 179.9° | 180.0° |
C12 | C11 | C10 | H101 | 179.9° | 180.0° |
N19 | C06 | C07 | C08 | 179.8° | 180.0° |
N19 | C06 | C07 | C16 | 1.8° | 0.9° |
C06 | N19 | C18 | N17 | 1.8° | 0.1° |
C06 | N19 | C18 | H181 | 178.3° | 179.7° |
C06 | C07 | C08 | C16 | 178.5° | 179.2° |
C06 | C07 | C08 | C09 | 177.8° | 179.9° |
C07 | C06 | N19 | C18 | 2.8° | 0.7° |
C06 | C07 | C16 | N15 | 177.9° | 179.4° |
C06 | C07 | C16 | N17 | 0.4° | 0.6° |
C07 | C08 | C09 | C10 | 180.0° | 180.0° |
C07 | C08 | C09 | N15 | 0.1° | 1.1° |
C08 | C07 | C16 | N15 | 1.1° | 0.1° |
C08 | C07 | C16 | N17 | 178.6° | 179.9° |
C07 | C08 | C13 | H131 | 0.2° | 0.0° |
C09 | C08 | C07 | C16 | 0.7° | 0.7° |
C08 | C09 | C10 | C11 | 0.2° | 0.1° |
C08 | C09 | C10 | N15 | 179.9° | 178.5° |
C08 | C09 | N15 | C16 | 0.6° | 1.2° |
C09 | C08 | C13 | H131 | 179.9° | 180.0° |
C08 | C09 | C10 | H101 | 179.8° | 180.0° |
C08 | C09 | N15 | H151 | 179.4° | 179.5° |
N19 | C18 | N17 | H181 | 180.0° | 179.8° |
N19 | C18 | N17 | C16 | 0.3° | 0.2° |
C07 | C16 | N15 | C09 | 1.0° | 0.7° |
C07 | C16 | N17 | C18 | 1.4° | 0.0° |
C07 | C16 | N15 | N17 | 177.7° | 180.0° |
C07 | C16 | N15 | H151 | 178.9° | 180.0° |
BR14 | C11 | C10 | C09 | 179.5° | 179.9° |
BR14 | C11 | C12 | H121 | 0.7° | 0.1° |
BR14 | C11 | C10 | H101 | 0.5° | 0.0° |
C11 | C10 | C09 | H101 | 180.0° | 179.9° |
C11 | C10 | C09 | N15 | 179.7° | 178.6° |
C10 | C11 | C12 | H121 | 179.8° | 179.9° |
C10 | C09 | N15 | C16 | 179.3° | 179.8° |
C10 | C09 | N15 | H151 | 0.7° | 0.9° |
C09 | N15 | C16 | H151 | 180.0° | 179.3° |
C09 | N15 | C16 | N17 | 178.7° | 179.3° |
N15 | C09 | C10 | H101 | 0.3° | 1.5° |
C18 | N17 | C16 | N15 | 178.7° | 179.9° |
C16 | N17 | C18 | H181 | 179.6° | 180.0° |
N17 | C16 | N15 | H151 | 1.3° | 0.0° |
H131 | C13 | C12 | H121 | 0.1° | 0.1° |
H221 | C22 | C23 | H231 | 15.2° | 24.6° |
H221 | C22 | C23 | H232 | 112.6° | 155.4° |
H222 | C22 | C23 | H231 | 141.6° | 106.5° |
H222 | C22 | C23 | H232 | 13.8° | 24.3° |
H231 | C23 | C24 | H241 | 141.8° | 106.5° |
H231 | C23 | C24 | H242 | 14.8° | 24.7° |
H232 | C23 | C24 | H241 | 14.1° | 24.2° |
H232 | C23 | C24 | H242 | 112.9° | 155.4° |