KBN
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
S08 | C07 | sing | 1.76Å | 1.69Å | |
F01 | C02 | sing | 1.40Å | 1.33Å | |
N06 | C07 | doub | 1.33Å | 1.45Å | Aromatic |
N06 | C05 | sing | 1.32Å | 1.47Å | Aromatic |
C07 | C09 | sing | 1.41Å | 1.49Å | Aromatic |
F04 | C02 | sing | 1.40Å | 1.33Å | |
C02 | C05 | sing | 1.51Å | 1.49Å | |
C02 | F03 | sing | 1.40Å | 1.34Å | |
C05 | N14 | doub | 1.32Å | 1.45Å | Aromatic |
C09 | N10 | sing | 1.35Å | 1.44Å | Aromatic |
C09 | C13 | doub | 1.40Å | 1.43Å | Aromatic |
N10 | C11 | doub | 1.30Å | 1.45Å | Aromatic |
N14 | C13 | sing | 1.33Å | 1.45Å | Aromatic |
C13 | N12 | sing | 1.37Å | 1.44Å | Aromatic |
C11 | N12 | sing | 1.36Å | 1.44Å | Aromatic |
N12 | H1 | sing | 0.97Å | 1.00Å | |
C11 | H4 | sing | 1.08Å | 1.08Å | |
S08 | H2 | sing | 1.41Å | 1.30Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
S08 | C07 | N06 | 119.8° | 120.8° |
S08 | C07 | C09 | 123.3° | 120.8° |
C07 | S08 | H2 | 102.0° | 100.0° |
F01 | C02 | F04 | 108.9° | 109.4° |
F01 | C02 | C05 | 104.9° | 109.4° |
F01 | C02 | F03 | 111.1° | 109.5° |
C07 | N06 | C05 | 121.8° | 121.2° |
N06 | C07 | C09 | 117.0° | 118.4° |
N06 | C05 | C02 | 118.9° | 118.8° |
N06 | C05 | N14 | 120.7° | 122.4° |
C07 | C09 | N10 | 133.4° | 134.6° |
C07 | C09 | C13 | 120.2° | 118.2° |
F04 | C02 | C05 | 109.1° | 109.5° |
F04 | C02 | F03 | 110.4° | 109.5° |
C05 | C02 | F03 | 112.2° | 109.5° |
C02 | C05 | N14 | 120.4° | 118.8° |
C05 | N14 | C13 | 117.3° | 120.7° |
N10 | C09 | C13 | 106.3° | 107.1° |
C09 | N10 | C11 | 108.7° | 109.5° |
C09 | C13 | N14 | 123.0° | 119.1° |
C09 | C13 | N12 | 110.4° | 106.1° |
N10 | C11 | N12 | 107.9° | 110.0° |
N10 | C11 | H4 | 126.0° | 125.1° |
N14 | C13 | N12 | 126.6° | 134.9° |
C13 | N12 | C11 | 106.6° | 107.4° |
C13 | N12 | H1 | 126.7° | 126.3° |
C11 | N12 | H1 | 126.7° | 126.3° |
N12 | C11 | H4 | 126.0° | 125.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
S08 | C07 | N06 | C09 | 179.7° | 180.0° |
S08 | C07 | N06 | C05 | 179.8° | 180.0° |
S08 | C07 | C09 | N10 | 1.4° | 0.1° |
S08 | C07 | C09 | C13 | 178.3° | 180.0° |
F01 | C02 | C05 | N06 | 21.7° | 75.0° |
F01 | C02 | F04 | C05 | 114.0° | 119.9° |
F01 | C02 | F04 | F03 | 122.2° | 120.0° |
F01 | C02 | C05 | F03 | 120.7° | 120.0° |
F01 | C02 | C05 | N14 | 156.4° | 105.1° |
C07 | N06 | C05 | C02 | 179.2° | 180.0° |
C07 | N06 | C05 | N14 | 1.1° | 0.0° |
N06 | C07 | C09 | N10 | 178.3° | 180.0° |
N06 | C07 | C09 | C13 | 1.4° | 0.0° |
N06 | C07 | S08 | H2 | 0.0° | 90.0° |
C05 | N06 | C07 | C09 | 0.1° | 0.0° |
N06 | C05 | C02 | F04 | 138.2° | 45.0° |
N06 | C05 | C02 | N14 | 178.1° | 180.0° |
N06 | C05 | C02 | F03 | 99.0° | 165.0° |
N06 | C05 | N14 | C13 | 0.7° | 0.0° |
C07 | C09 | N10 | C13 | 177.2° | 179.9° |
C07 | C09 | N10 | C11 | 178.9° | 179.8° |
C07 | C09 | C13 | N14 | 1.9° | 0.0° |
C07 | C09 | C13 | N12 | 179.4° | 180.0° |
C09 | C07 | S08 | H2 | 179.7° | 90.0° |
F04 | C02 | C05 | F03 | 122.8° | 120.1° |
F04 | C02 | C05 | N14 | 39.9° | 135.0° |
C02 | C05 | N14 | C13 | 178.7° | 180.0° |
F03 | C02 | C05 | N14 | 82.9° | 14.9° |
C05 | N14 | C13 | C09 | 0.8° | 0.0° |
C05 | N14 | C13 | N12 | 179.3° | 179.9° |
N10 | C09 | C13 | N14 | 179.6° | 180.0° |
N10 | C09 | C13 | N12 | 1.7° | 0.1° |
C09 | N10 | C11 | N12 | 1.1° | 0.4° |
C09 | N10 | C11 | H4 | 178.9° | 179.9° |
C13 | C09 | N10 | C11 | 1.7° | 0.3° |
C09 | C13 | N14 | N12 | 178.5° | 179.9° |
C09 | C13 | N12 | C11 | 1.1° | 0.2° |
C09 | C13 | N12 | H1 | 178.9° | 180.0° |
N10 | C11 | N12 | C13 | 0.0° | 0.3° |
N10 | C11 | N12 | H4 | 180.0° | 179.7° |
N10 | C11 | N12 | H1 | 180.0° | 179.8° |
N14 | C13 | N12 | C11 | 179.7° | 179.8° |
N14 | C13 | N12 | H1 | 0.3° | 0.0° |
C13 | N12 | C11 | H1 | 180.0° | 179.8° |
C13 | N12 | C11 | H4 | 180.0° | 180.0° |
H1 | N12 | C11 | H4 | 0.0° | 0.2° |