PJK
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
CL1 | C12 | sing | 1.74Å | 1.76Å | |
C10 | C09 | sing | 1.39Å | 1.38Å | Aromatic |
C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
C08 | C04 | sing | 1.54Å | 1.59Å | |
C08 | N07 | sing | 1.48Å | 1.50Å | |
O03 | C02 | doub | 1.21Å | 1.24Å | |
C02 | C04 | sing | 1.51Å | 1.59Å | |
C02 | O01 | sing | 1.34Å | 1.27Å | |
C09 | N07 | sing | 1.40Å | 1.46Å | |
C09 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
C04 | C05 | sing | 1.55Å | 1.36Å | |
F18 | C15 | sing | 1.40Å | 1.32Å | |
C13 | C14 | sing | 1.38Å | 1.36Å | Aromatic |
C13 | C15 | sing | 1.51Å | 1.52Å | |
N07 | C06 | sing | 1.49Å | 1.37Å | |
C15 | F16 | sing | 1.40Å | 1.37Å | |
C15 | F17 | sing | 1.40Å | 1.35Å | |
C06 | C05 | sing | 1.55Å | 1.64Å | |
C10 | H1 | sing | 1.08Å | 1.08Å | |
C04 | H2 | sing | 1.09Å | 1.10Å | |
C05 | H3 | sing | 1.09Å | 1.10Å | |
C05 | H4 | sing | 1.09Å | 1.10Å | |
C06 | H5 | sing | 1.09Å | 1.10Å | |
C06 | H6 | sing | 1.09Å | 1.10Å | |
C08 | H7 | sing | 1.09Å | 1.10Å | |
C08 | H8 | sing | 1.09Å | 1.10Å | |
C11 | H9 | sing | 1.08Å | 1.08Å | |
C14 | H10 | sing | 1.08Å | 1.08Å | |
O01 | H11 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C10 | C11 | C12 | 118.5° | 120.0° |
C11 | C10 | C09 | 118.4° | 119.9° |
C11 | C10 | H1 | 120.8° | 120.0° |
C10 | C11 | H9 | 120.8° | 120.0° |
C11 | C12 | CL1 | 116.9° | 119.9° |
C11 | C12 | C13 | 120.6° | 120.2° |
C12 | C11 | H9 | 120.7° | 120.0° |
CL1 | C12 | C13 | 122.5° | 119.9° |
C10 | C09 | N07 | 119.1° | 120.0° |
C10 | C09 | C14 | 123.9° | 119.9° |
C09 | C10 | H1 | 120.8° | 120.1° |
C12 | C13 | C14 | 121.7° | 120.0° |
C12 | C13 | C15 | 121.0° | 120.0° |
C04 | C08 | N07 | 98.0° | 107.1° |
C08 | C04 | C02 | 107.9° | 110.3° |
C08 | C04 | C05 | 108.7° | 105.1° |
C08 | C04 | H2 | 107.9° | 110.3° |
C04 | C08 | H7 | 112.2° | 109.9° |
C04 | C08 | H8 | 112.3° | 109.9° |
C08 | N07 | C09 | 119.3° | 111.0° |
C08 | N07 | C06 | 115.9° | 105.8° |
N07 | C08 | H7 | 112.2° | 110.0° |
N07 | C08 | H8 | 112.3° | 110.0° |
O03 | C02 | C04 | 126.0° | 120.0° |
O03 | C02 | O01 | 123.3° | 120.0° |
C04 | C02 | O01 | 110.6° | 120.0° |
C02 | C04 | C05 | 113.0° | 110.3° |
C02 | C04 | H2 | 107.9° | 110.3° |
C02 | O01 | H11 | 109.5° | 116.9° |
N07 | C09 | C14 | 117.0° | 120.1° |
C09 | N07 | C06 | 120.9° | 111.0° |
C09 | C14 | C13 | 116.8° | 119.9° |
C09 | C14 | H10 | 121.6° | 120.0° |
C04 | C05 | C06 | 102.6° | 102.9° |
C05 | C04 | H2 | 111.2° | 110.4° |
C04 | C05 | H3 | 111.1° | 110.7° |
C04 | C05 | H4 | 111.2° | 110.7° |
F18 | C15 | C13 | 111.8° | 109.5° |
F18 | C15 | F16 | 108.1° | 109.4° |
F18 | C15 | F17 | 108.0° | 109.5° |
C14 | C13 | C15 | 117.3° | 120.0° |
C13 | C14 | H10 | 121.6° | 120.1° |
C13 | C15 | F16 | 111.8° | 109.5° |
C13 | C15 | F17 | 111.1° | 109.5° |
N07 | C06 | C05 | 100.6° | 103.2° |
N07 | C06 | H5 | 111.6° | 110.6° |
N07 | C06 | H6 | 111.6° | 110.8° |
F16 | C15 | F17 | 105.7° | 109.5° |
C06 | C05 | H3 | 111.2° | 110.7° |
C06 | C05 | H4 | 111.1° | 110.9° |
C05 | C06 | H5 | 111.7° | 110.7° |
C05 | C06 | H6 | 111.7° | 110.7° |
H3 | C05 | H4 | 109.5° | 110.7° |
H5 | C06 | H6 | 109.4° | 110.6° |
H7 | C08 | H8 | 109.5° | 110.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C10 | C11 | C12 | H9 | 180.0° | 180.0° |
C10 | C11 | C12 | CL1 | 179.3° | 180.0° |
C11 | C10 | C09 | H1 | 180.0° | 179.8° |
C10 | C11 | C12 | C13 | 1.3° | 0.0° |
C11 | C10 | C09 | N07 | 178.5° | 179.7° |
C11 | C10 | C09 | C14 | 3.8° | 0.2° |
C11 | C12 | CL1 | C13 | 177.9° | 180.0° |
C12 | C11 | C10 | C09 | 2.5° | 0.0° |
C11 | C12 | C13 | C14 | 1.2° | 0.3° |
C11 | C12 | C13 | C15 | 179.3° | 179.7° |
C12 | C11 | C10 | H1 | 177.5° | 179.7° |
CL1 | C12 | C13 | C14 | 179.0° | 179.7° |
CL1 | C12 | C13 | C15 | 2.8° | 0.3° |
CL1 | C12 | C11 | H9 | 0.7° | 0.1° |
C10 | C09 | N07 | C08 | 15.6° | 35.6° |
C10 | C09 | N07 | C14 | 177.9° | 179.9° |
C10 | C09 | C14 | C13 | 3.6° | 0.5° |
C10 | C09 | N07 | C06 | 172.3° | 152.9° |
C09 | C10 | C11 | H9 | 177.5° | 179.9° |
C10 | C09 | C14 | H10 | 176.4° | 180.0° |
C12 | C13 | C14 | C09 | 2.2° | 0.6° |
C12 | C13 | C15 | F18 | 64.7° | 59.5° |
C12 | C13 | C14 | C15 | 178.2° | 179.4° |
C12 | C13 | C15 | F16 | 56.7° | 179.5° |
C12 | C13 | C15 | F17 | 174.5° | 60.5° |
C13 | C12 | C11 | H9 | 178.7° | 180.0° |
C12 | C13 | C14 | H10 | 177.8° | 180.0° |
C04 | C08 | N07 | H7 | 118.1° | 119.3° |
C04 | C08 | N07 | H8 | 118.1° | 119.4° |
C08 | C04 | C02 | O03 | 4.7° | 2.9° |
C08 | C04 | C02 | C05 | 120.2° | 115.7° |
C08 | C04 | C02 | H2 | 116.4° | 122.1° |
C08 | C04 | C02 | O01 | 172.7° | 177.2° |
C04 | C08 | N07 | C09 | 157.4° | 145.8° |
C08 | C04 | C05 | H2 | 118.7° | 119.0° |
C04 | C08 | N07 | C06 | 0.4° | 25.3° |
C08 | C04 | C05 | C06 | 37.2° | 22.0° |
C08 | C04 | C05 | H3 | 156.2° | 140.3° |
C08 | C04 | C05 | H4 | 81.6° | 96.6° |
C04 | C08 | H7 | H8 | 125.4° | 121.1° |
N07 | C08 | C04 | C02 | 148.6° | 117.7° |
C08 | N07 | C09 | C06 | 156.7° | 117.4° |
C08 | N07 | C09 | C14 | 166.5° | 144.5° |
N07 | C08 | C04 | C05 | 25.7° | 1.2° |
C08 | N07 | C06 | C05 | 19.7° | 39.2° |
N07 | C08 | C04 | H2 | 95.0° | 120.2° |
C08 | N07 | C06 | H5 | 138.3° | 79.2° |
C08 | N07 | C06 | H6 | 98.9° | 157.8° |
N07 | C08 | H7 | H8 | 125.4° | 121.3° |
O03 | C02 | C04 | O01 | 177.5° | 179.9° |
O03 | C02 | C04 | C05 | 115.5° | 118.6° |
O03 | C02 | C04 | H2 | 121.2° | 119.3° |
O03 | C02 | O01 | H11 | 0.0° | 0.1° |
C02 | C04 | C05 | H2 | 121.6° | 122.1° |
C02 | C04 | C05 | C06 | 157.0° | 140.9° |
C02 | C04 | C05 | H3 | 84.1° | 100.8° |
C02 | C04 | C05 | H4 | 38.2° | 22.3° |
C02 | C04 | C08 | H7 | 30.5° | 1.7° |
C02 | C04 | C08 | H8 | 93.3° | 122.9° |
C04 | C02 | O01 | H11 | 177.5° | 180.0° |
O01 | C02 | C04 | C05 | 67.1° | 61.5° |
O01 | C02 | C04 | H2 | 56.3° | 60.7° |
N07 | C09 | C14 | C13 | 178.6° | 179.4° |
C09 | N07 | C06 | C05 | 177.1° | 159.7° |
N07 | C09 | C10 | H1 | 1.6° | 0.0° |
C09 | N07 | C06 | H5 | 64.3° | 41.3° |
C09 | N07 | C06 | H6 | 58.6° | 81.8° |
C09 | N07 | C08 | H7 | 84.5° | 94.9° |
C09 | N07 | C08 | H8 | 39.3° | 26.4° |
N07 | C09 | C14 | H10 | 1.4° | 0.0° |
C09 | C14 | C13 | H10 | 180.0° | 179.4° |
C09 | C14 | C13 | C15 | 179.6° | 180.0° |
C14 | C09 | N07 | C06 | 9.8° | 27.1° |
C14 | C09 | C10 | H1 | 176.2° | 180.0° |
C04 | C05 | C06 | N07 | 35.2° | 37.4° |
C04 | C05 | C06 | H3 | 118.9° | 118.3° |
C04 | C05 | C06 | H4 | 118.9° | 118.4° |
C04 | C05 | H3 | H4 | 123.2° | 123.1° |
C04 | C05 | C06 | H5 | 153.7° | 81.0° |
C04 | C05 | C06 | H6 | 83.4° | 156.0° |
C05 | C04 | C08 | H7 | 92.4° | 120.6° |
C05 | C04 | C08 | H8 | 143.8° | 118.2° |
F18 | C15 | C13 | C14 | 117.1° | 119.9° |
F18 | C15 | C13 | F16 | 121.4° | 120.0° |
F18 | C15 | C13 | F17 | 120.8° | 120.1° |
F18 | C15 | F16 | F17 | 115.4° | 120.0° |
C14 | C13 | C15 | F16 | 121.5° | 0.0° |
C14 | C13 | C15 | F17 | 3.7° | 120.0° |
C13 | C15 | F16 | F17 | 121.1° | 120.0° |
C15 | C13 | C14 | H10 | 0.4° | 0.6° |
N07 | C06 | C05 | H5 | 118.6° | 118.4° |
N07 | C06 | C05 | H6 | 118.5° | 118.6° |
N07 | C06 | C05 | H3 | 154.0° | 155.7° |
N07 | C06 | C05 | H4 | 83.7° | 81.0° |
N07 | C06 | H5 | H6 | 124.1° | 123.1° |
C06 | N07 | C08 | H7 | 117.7° | 144.7° |
C06 | N07 | C08 | H8 | 118.5° | 94.0° |
C06 | C05 | C04 | H2 | 81.4° | 97.0° |
C06 | C05 | H3 | H4 | 123.2° | 123.4° |
C05 | C06 | H5 | H6 | 124.2° | 123.0° |
H1 | C10 | C11 | H9 | 2.5° | 0.3° |
H2 | C04 | C05 | H3 | 37.5° | 21.3° |
H2 | C04 | C05 | H4 | 159.7° | 144.5° |
H2 | C04 | C08 | H7 | 147.0° | 120.4° |
H2 | C04 | C08 | H8 | 23.1° | 0.8° |
H3 | C05 | C06 | H5 | 87.4° | 37.3° |
H3 | C05 | C06 | H6 | 35.5° | 85.7° |
H4 | C05 | C06 | H5 | 34.8° | 160.6° |
H4 | C05 | C06 | H6 | 157.7° | 37.6° |