86W
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O25 | C24 | doub | 1.22Å | 1.17Å | |
C24 | N23 | sing | 1.35Å | 1.46Å | |
C24 | N26 | sing | 1.35Å | 1.47Å | |
N23 | C21 | sing | 1.35Å | 1.44Å | |
C27 | N26 | sing | 1.46Å | 1.44Å | |
N26 | C19 | sing | 1.38Å | 1.45Å | |
C21 | O22 | doub | 1.22Å | 1.17Å | |
C21 | C20 | sing | 1.41Å | 1.47Å | |
C19 | C20 | doub | 1.37Å | 1.48Å | |
C19 | C03 | sing | 1.48Å | 1.52Å | |
C01 | C02 | sing | 1.51Å | 1.52Å | |
C20 | C28 | sing | 1.51Å | 1.52Å | |
C03 | C02 | doub | 1.40Å | 1.37Å | Aromatic |
C03 | C04 | sing | 1.40Å | 1.37Å | Aromatic |
C02 | C07 | sing | 1.38Å | 1.37Å | Aromatic |
C07 | C06 | doub | 1.39Å | 1.36Å | Aromatic |
C04 | C05 | doub | 1.38Å | 1.37Å | Aromatic |
C05 | C06 | sing | 1.39Å | 1.38Å | Aromatic |
C06 | O08 | sing | 1.36Å | 1.39Å | |
O08 | C09 | sing | 1.36Å | 1.38Å | |
F16 | C15 | sing | 1.40Å | 1.35Å | |
F18 | C15 | sing | 1.40Å | 1.35Å | |
C15 | F17 | sing | 1.40Å | 1.35Å | |
C15 | C10 | sing | 1.51Å | 1.49Å | |
C09 | N14 | doub | 1.32Å | 1.30Å | Aromatic |
C09 | C10 | sing | 1.39Å | 1.35Å | Aromatic |
N14 | C13 | sing | 1.32Å | 1.31Å | Aromatic |
C10 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
C11 | C12 | sing | 1.39Å | 1.37Å | Aromatic |
C13 | H1 | sing | 1.08Å | 1.08Å | |
C28 | H2 | sing | 1.09Å | 1.10Å | |
C28 | H3 | sing | 1.09Å | 1.10Å | |
C28 | H4 | sing | 1.09Å | 1.10Å | |
C01 | H5 | sing | 1.09Å | 1.10Å | |
C01 | H6 | sing | 1.09Å | 1.10Å | |
C01 | H7 | sing | 1.09Å | 1.10Å | |
C04 | H8 | sing | 1.08Å | 1.08Å | |
C05 | H9 | sing | 1.08Å | 1.08Å | |
C07 | H10 | sing | 1.08Å | 1.08Å | |
C11 | H11 | sing | 1.08Å | 1.08Å | |
C12 | H12 | sing | 1.08Å | 1.08Å | |
C27 | H13 | sing | 1.09Å | 1.10Å | |
C27 | H14 | sing | 1.09Å | 1.10Å | |
C27 | H15 | sing | 1.09Å | 1.10Å | |
N23 | H16 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O25 | C24 | N23 | 119.8° | 119.5° |
O25 | C24 | N26 | 119.7° | 119.5° |
N23 | C24 | N26 | 120.5° | 121.0° |
C24 | N23 | C21 | 119.2° | 120.6° |
C24 | N23 | H16 | 120.4° | 119.7° |
C24 | N26 | C27 | 117.0° | 119.8° |
C24 | N26 | C19 | 120.4° | 120.4° |
N23 | C21 | O22 | 120.1° | 120.2° |
N23 | C21 | C20 | 121.3° | 119.6° |
C21 | N23 | H16 | 120.4° | 119.7° |
C27 | N26 | C19 | 122.6° | 119.8° |
N26 | C27 | H13 | 109.5° | 109.4° |
N26 | C27 | H14 | 109.4° | 109.5° |
N26 | C27 | H15 | 109.5° | 109.5° |
N26 | C19 | C20 | 119.2° | 119.4° |
N26 | C19 | C03 | 120.8° | 120.3° |
O22 | C21 | C20 | 118.6° | 120.2° |
C21 | C20 | C19 | 119.4° | 119.0° |
C21 | C20 | C28 | 118.6° | 120.5° |
C20 | C19 | C03 | 120.0° | 120.4° |
C19 | C20 | C28 | 122.0° | 120.5° |
C19 | C03 | C02 | 118.6° | 120.1° |
C19 | C03 | C04 | 121.8° | 120.1° |
C01 | C02 | C03 | 120.3° | 120.0° |
C01 | C02 | C07 | 118.5° | 120.1° |
C02 | C01 | H5 | 109.5° | 109.4° |
C02 | C01 | H6 | 109.5° | 109.4° |
C02 | C01 | H7 | 109.4° | 109.4° |
C20 | C28 | H2 | 109.5° | 109.5° |
C20 | C28 | H3 | 109.5° | 109.5° |
C20 | C28 | H4 | 109.5° | 109.5° |
C02 | C03 | C04 | 119.6° | 119.8° |
C03 | C02 | C07 | 121.2° | 119.9° |
C03 | C04 | C05 | 118.9° | 119.9° |
C03 | C04 | H8 | 120.5° | 120.1° |
C02 | C07 | C06 | 119.6° | 120.1° |
C02 | C07 | H10 | 120.2° | 120.0° |
C07 | C06 | C05 | 119.2° | 120.1° |
C07 | C06 | O08 | 117.6° | 119.9° |
C06 | C07 | H10 | 120.2° | 119.9° |
C04 | C05 | C06 | 121.5° | 120.1° |
C05 | C04 | H8 | 120.5° | 120.0° |
C04 | C05 | H9 | 119.3° | 120.0° |
C05 | C06 | O08 | 123.1° | 119.9° |
C06 | C05 | H9 | 119.3° | 119.9° |
C06 | O08 | C09 | 117.4° | 118.0° |
O08 | C09 | N14 | 124.8° | 119.7° |
O08 | C09 | C10 | 113.8° | 119.7° |
F16 | C15 | F18 | 108.2° | 109.5° |
F16 | C15 | F17 | 112.8° | 109.5° |
F16 | C15 | C10 | 105.6° | 109.5° |
F18 | C15 | F17 | 110.8° | 109.4° |
F18 | C15 | C10 | 105.9° | 109.5° |
F17 | C15 | C10 | 113.2° | 109.5° |
C15 | C10 | C09 | 113.6° | 120.4° |
C15 | C10 | C11 | 123.9° | 120.5° |
N14 | C09 | C10 | 121.3° | 120.6° |
C09 | N14 | C13 | 119.1° | 121.6° |
C09 | C10 | C11 | 122.5° | 119.1° |
N14 | C13 | C12 | 122.2° | 120.9° |
N14 | C13 | H1 | 118.9° | 119.6° |
C10 | C11 | C12 | 115.1° | 118.5° |
C10 | C11 | H11 | 122.5° | 120.7° |
C13 | C12 | C11 | 119.8° | 119.3° |
C12 | C13 | H1 | 118.9° | 119.6° |
C13 | C12 | H12 | 120.1° | 120.4° |
C12 | C11 | H11 | 122.4° | 120.8° |
C11 | C12 | H12 | 120.1° | 120.4° |
H2 | C28 | H3 | 109.5° | 109.5° |
H2 | C28 | H4 | 109.5° | 109.4° |
H3 | C28 | H4 | 109.5° | 109.5° |
H5 | C01 | H6 | 109.5° | 109.5° |
H5 | C01 | H7 | 109.5° | 109.5° |
H6 | C01 | H7 | 109.4° | 109.5° |
H13 | C27 | H14 | 109.4° | 109.5° |
H13 | C27 | H15 | 109.5° | 109.4° |
H14 | C27 | H15 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O25 | C24 | N23 | N26 | 179.6° | 179.7° |
O25 | C24 | N23 | C21 | 180.0° | 180.0° |
O25 | C24 | N26 | C27 | 0.2° | 0.3° |
O25 | C24 | N26 | C19 | 179.8° | 179.9° |
O25 | C24 | N23 | H16 | 0.0° | 0.4° |
C24 | N23 | C21 | H16 | 180.0° | 179.7° |
N23 | C24 | N26 | C27 | 179.9° | 179.9° |
N23 | C24 | N26 | C19 | 0.6° | 0.2° |
C24 | N23 | C21 | O22 | 179.5° | 180.0° |
C24 | N23 | C21 | C20 | 0.0° | 0.0° |
N26 | C24 | N23 | C21 | 0.3° | 0.3° |
C24 | N26 | C27 | C19 | 179.5° | 179.8° |
C24 | N26 | C19 | C20 | 0.5° | 0.1° |
C24 | N26 | C19 | C03 | 179.6° | 180.0° |
C24 | N26 | C27 | H13 | 180.0° | 5.1° |
C24 | N26 | C27 | H14 | 60.0° | 125.1° |
C24 | N26 | C27 | H15 | 60.0° | 114.9° |
N26 | C24 | N23 | H16 | 179.7° | 180.0° |
N23 | C21 | O22 | C20 | 179.5° | 180.0° |
N23 | C21 | C20 | C19 | 0.1° | 0.3° |
N23 | C21 | C20 | C28 | 179.9° | 180.0° |
C27 | N26 | C19 | C20 | 180.0° | 179.8° |
C27 | N26 | C19 | C03 | 0.9° | 0.2° |
N26 | C27 | H13 | H14 | 120.0° | 120.0° |
N26 | C27 | H13 | H15 | 120.0° | 120.1° |
N26 | C27 | H14 | H15 | 120.0° | 120.1° |
N26 | C19 | C20 | C21 | 0.2° | 0.3° |
N26 | C19 | C20 | C03 | 179.0° | 180.0° |
N26 | C19 | C20 | C28 | 179.6° | 180.0° |
N26 | C19 | C03 | C02 | 99.8° | 112.3° |
N26 | C19 | C03 | C04 | 80.0° | 67.8° |
C19 | N26 | C27 | H13 | 0.5° | 174.7° |
C19 | N26 | C27 | H14 | 120.5° | 54.7° |
C19 | N26 | C27 | H15 | 119.5° | 65.3° |
O22 | C21 | C20 | C19 | 179.4° | 179.7° |
O22 | C21 | C20 | C28 | 0.4° | 0.0° |
O22 | C21 | N23 | H16 | 0.5° | 0.3° |
C21 | C20 | C19 | C28 | 179.8° | 179.7° |
C21 | C20 | C19 | C03 | 179.2° | 179.7° |
C21 | C20 | C28 | H2 | 180.0° | 5.8° |
C21 | C20 | C28 | H3 | 60.0° | 125.8° |
C21 | C20 | C28 | H4 | 60.0° | 114.2° |
C20 | C21 | N23 | H16 | 180.0° | 179.7° |
C20 | C19 | C03 | C02 | 79.2° | 67.7° |
C20 | C19 | C03 | C04 | 100.9° | 112.2° |
C19 | C20 | C28 | H2 | 0.2° | 173.9° |
C19 | C20 | C28 | H3 | 120.2° | 53.9° |
C19 | C20 | C28 | H4 | 119.8° | 66.1° |
C19 | C03 | C02 | C01 | 0.5° | 0.0° |
C03 | C19 | C20 | C28 | 0.5° | 0.0° |
C19 | C03 | C02 | C04 | 179.9° | 179.9° |
C19 | C03 | C02 | C07 | 179.6° | 179.8° |
C19 | C03 | C04 | C05 | 179.2° | 180.0° |
C19 | C03 | C04 | H8 | 0.8° | 0.1° |
C01 | C02 | C03 | C07 | 179.1° | 179.8° |
C01 | C02 | C03 | C04 | 179.4° | 179.9° |
C01 | C02 | C07 | C06 | 179.5° | 179.7° |
C02 | C01 | H5 | H6 | 120.0° | 120.0° |
C02 | C01 | H5 | H7 | 120.0° | 119.9° |
C02 | C01 | H6 | H7 | 120.0° | 119.9° |
C01 | C02 | C07 | H10 | 0.5° | 0.0° |
C20 | C28 | H2 | H3 | 120.0° | 120.0° |
C20 | C28 | H2 | H4 | 120.0° | 120.0° |
C20 | C28 | H3 | H4 | 120.0° | 120.1° |
C03 | C02 | C07 | C06 | 0.4° | 0.5° |
C02 | C03 | C04 | C05 | 0.7° | 0.1° |
C03 | C02 | C01 | H5 | 89.5° | 92.8° |
C03 | C02 | C01 | H6 | 150.4° | 27.2° |
C03 | C02 | C01 | H7 | 30.5° | 147.2° |
C02 | C03 | C04 | H8 | 179.3° | 180.0° |
C03 | C02 | C07 | H10 | 179.6° | 179.7° |
C04 | C03 | C02 | C07 | 0.3° | 0.3° |
C03 | C04 | C05 | H8 | 180.0° | 179.9° |
C03 | C04 | C05 | C06 | 1.3° | 0.1° |
C03 | C04 | C05 | H9 | 178.7° | 180.0° |
C02 | C07 | C06 | H10 | 180.0° | 179.7° |
C02 | C07 | C06 | C05 | 1.0° | 0.6° |
C02 | C07 | C06 | O08 | 178.4° | 179.7° |
C07 | C02 | C01 | H5 | 89.6° | 86.9° |
C07 | C02 | C01 | H6 | 30.4° | 153.0° |
C07 | C02 | C01 | H7 | 150.4° | 33.0° |
C07 | C06 | C05 | C04 | 1.5° | 0.3° |
C07 | C06 | C05 | O08 | 177.3° | 179.7° |
C07 | C06 | O08 | C09 | 113.6° | 109.4° |
C07 | C06 | C05 | H9 | 178.5° | 179.7° |
C04 | C05 | C06 | H9 | 180.0° | 179.9° |
C04 | C05 | C06 | O08 | 178.7° | 179.9° |
C05 | C06 | O08 | C09 | 69.1° | 70.3° |
C06 | C05 | C04 | H8 | 178.7° | 180.0° |
C05 | C06 | C07 | H10 | 179.0° | 179.7° |
C06 | O08 | C09 | N14 | 18.9° | 5.2° |
C06 | O08 | C09 | C10 | 162.7° | 174.8° |
O08 | C06 | C05 | H9 | 1.3° | 0.0° |
O08 | C06 | C07 | H10 | 1.6° | 0.0° |
O08 | C09 | C10 | C15 | 1.8° | 0.3° |
O08 | C09 | N14 | C10 | 178.4° | 180.0° |
O08 | C09 | N14 | C13 | 179.4° | 179.4° |
O08 | C09 | C10 | C11 | 179.6° | 180.0° |
F16 | C15 | F18 | F17 | 124.1° | 120.0° |
F16 | C15 | F18 | C10 | 112.8° | 120.0° |
F16 | C15 | F17 | C10 | 119.8° | 120.0° |
F16 | C15 | C10 | C09 | 22.0° | 60.3° |
F16 | C15 | C10 | C11 | 160.2° | 120.0° |
F18 | C15 | F17 | C10 | 118.8° | 120.0° |
F18 | C15 | C10 | C09 | 92.6° | 59.7° |
F18 | C15 | C10 | C11 | 85.2° | 120.0° |
F17 | C15 | C10 | C09 | 145.8° | 179.7° |
F17 | C15 | C10 | C11 | 36.4° | 0.0° |
C15 | C10 | C09 | N14 | 179.6° | 179.7° |
C15 | C10 | C09 | C11 | 177.8° | 179.7° |
C15 | C10 | C11 | C12 | 179.2° | 180.0° |
C15 | C10 | C11 | H11 | 0.8° | 0.1° |
N14 | C09 | C10 | C11 | 1.9° | 0.0° |
C09 | N14 | C13 | C12 | 0.2° | 0.8° |
C09 | N14 | C13 | H1 | 179.8° | 179.7° |
C10 | C09 | N14 | C13 | 1.0° | 0.6° |
C09 | C10 | C11 | C12 | 1.7° | 0.3° |
C09 | C10 | C11 | H11 | 178.3° | 179.7° |
N14 | C13 | C12 | H1 | 180.0° | 179.5° |
N14 | C13 | C12 | C11 | 0.1° | 0.5° |
N14 | C13 | C12 | H12 | 179.9° | 180.0° |
C10 | C11 | C12 | C13 | 0.8° | 0.0° |
C10 | C11 | C12 | H11 | 180.0° | 179.9° |
C10 | C11 | C12 | H12 | 179.2° | 179.5° |
C13 | C12 | C11 | H12 | 180.0° | 179.5° |
C13 | C12 | C11 | H11 | 179.2° | 179.9° |
C11 | C12 | C13 | H1 | 179.9° | 180.0° |
H1 | C13 | C12 | H12 | 0.2° | 0.5° |
H2 | C28 | H3 | H4 | 120.0° | 119.9° |
H5 | C01 | H6 | H7 | 120.0° | 120.1° |
H8 | C04 | C05 | H9 | 1.3° | 0.0° |
H11 | C11 | C12 | H12 | 0.8° | 0.6° |
H13 | C27 | H14 | H15 | 120.0° | 119.9° |