J97
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C28 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
C28 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
C29 | C30 | sing | 1.38Å | 1.40Å | Aromatic |
C27 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
C30 | CL1 | sing | 1.74Å | 1.72Å | |
C30 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
F12 | C09 | sing | 1.40Å | 1.34Å | |
C26 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
C26 | CL2 | sing | 1.74Å | 1.72Å | |
C14 | S13 | sing | 1.76Å | 1.79Å | |
F10 | C09 | sing | 1.40Å | 1.34Å | |
C09 | F11 | sing | 1.40Å | 1.33Å | |
C09 | C07 | sing | 1.51Å | 1.57Å | |
C08 | C07 | doub | 1.35Å | 1.39Å | |
C08 | C01 | sing | 1.41Å | 1.41Å | |
C07 | N06 | sing | 1.36Å | 1.31Å | |
S13 | C01 | sing | 1.76Å | 1.81Å | |
C01 | C02 | doub | 1.41Å | 1.41Å | |
N06 | C04 | sing | 1.35Å | 1.41Å | |
C02 | C04 | sing | 1.41Å | 1.45Å | |
C02 | C03 | sing | 1.47Å | 1.50Å | |
C04 | O05 | doub | 1.22Å | 1.24Å | |
O16 | C03 | doub | 1.22Å | 1.24Å | |
C03 | N15 | sing | 1.35Å | 1.42Å | |
N15 | C17 | sing | 1.40Å | 1.47Å | |
C17 | C22 | doub | 1.39Å | 1.41Å | Aromatic |
C17 | C18 | sing | 1.39Å | 1.41Å | Aromatic |
C22 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
C18 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
C21 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
C19 | C20 | sing | 1.40Å | 1.39Å | Aromatic |
C19 | C23 | sing | 1.48Å | 1.55Å | |
C23 | O25 | doub | 1.21Å | 1.25Å | |
C23 | O24 | sing | 1.35Å | 1.25Å | |
C08 | H2 | sing | 1.08Å | 1.08Å | |
C18 | H3 | sing | 1.08Å | 1.08Å | |
C20 | H4 | sing | 1.08Å | 1.08Å | |
C21 | H5 | sing | 1.08Å | 1.08Å | |
C22 | H6 | sing | 1.08Å | 1.08Å | |
C27 | H7 | sing | 1.08Å | 1.08Å | |
C28 | H8 | sing | 1.08Å | 1.08Å | |
C29 | H9 | sing | 1.08Å | 1.08Å | |
N15 | H10 | sing | 0.97Å | 1.00Å | |
O24 | H11 | sing | 0.97Å | 0.95Å | |
N06 | H1 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C29 | C28 | C27 | 119.2° | 120.2° |
C28 | C29 | C30 | 118.9° | 120.0° |
C29 | C28 | H8 | 120.4° | 119.9° |
C28 | C29 | H9 | 120.6° | 120.0° |
C28 | C27 | C26 | 119.2° | 120.1° |
C28 | C27 | H7 | 120.4° | 120.0° |
C27 | C28 | H8 | 120.4° | 119.9° |
C29 | C30 | CL1 | 115.5° | 120.0° |
C29 | C30 | C14 | 124.2° | 120.0° |
C30 | C29 | H9 | 120.6° | 120.0° |
C27 | C26 | C14 | 124.1° | 119.9° |
C27 | C26 | CL2 | 116.2° | 120.0° |
C26 | C27 | H7 | 120.4° | 120.0° |
CL1 | C30 | C14 | 120.3° | 120.0° |
C30 | C14 | C26 | 114.3° | 119.8° |
C30 | C14 | S13 | 122.6° | 120.1° |
F12 | C09 | F10 | 104.3° | 109.4° |
F12 | C09 | F11 | 105.1° | 109.5° |
F12 | C09 | C07 | 113.4° | 109.5° |
C14 | C26 | CL2 | 119.6° | 120.0° |
C26 | C14 | S13 | 123.1° | 120.1° |
C14 | S13 | C01 | 111.5° | 100.0° |
F10 | C09 | F11 | 104.4° | 109.5° |
F10 | C09 | C07 | 111.9° | 109.4° |
F11 | C09 | C07 | 116.6° | 109.5° |
C09 | C07 | C08 | 120.0° | 119.3° |
C09 | C07 | N06 | 113.6° | 119.3° |
C07 | C08 | C01 | 117.1° | 120.0° |
C08 | C07 | N06 | 126.4° | 121.4° |
C07 | C08 | H2 | 121.4° | 120.0° |
C08 | C01 | S13 | 111.9° | 120.7° |
C08 | C01 | C02 | 122.3° | 118.7° |
C01 | C08 | H2 | 121.5° | 120.0° |
C07 | N06 | C04 | 116.4° | 121.4° |
C07 | N06 | H1 | 121.8° | 119.3° |
S13 | C01 | C02 | 125.8° | 120.7° |
C01 | C02 | C04 | 114.6° | 118.7° |
C01 | C02 | C03 | 128.6° | 120.7° |
N06 | C04 | C02 | 123.3° | 119.9° |
N06 | C04 | O05 | 113.4° | 120.0° |
C04 | N06 | H1 | 121.8° | 119.3° |
C04 | C02 | C03 | 116.8° | 120.7° |
C02 | C04 | O05 | 123.3° | 120.0° |
C02 | C03 | O16 | 118.5° | 120.0° |
C02 | C03 | N15 | 123.9° | 120.0° |
O16 | C03 | N15 | 117.6° | 120.0° |
C03 | N15 | C17 | 129.1° | 120.0° |
C03 | N15 | H10 | 115.5° | 120.0° |
N15 | C17 | C22 | 123.6° | 120.0° |
N15 | C17 | C18 | 119.9° | 120.0° |
C17 | N15 | H10 | 115.5° | 120.0° |
C22 | C17 | C18 | 116.5° | 120.0° |
C17 | C22 | C21 | 120.3° | 120.3° |
C17 | C22 | H6 | 119.9° | 119.9° |
C17 | C18 | C19 | 123.5° | 119.8° |
C17 | C18 | H3 | 118.3° | 120.1° |
C22 | C21 | C20 | 121.6° | 120.2° |
C22 | C21 | H5 | 119.2° | 119.9° |
C21 | C22 | H6 | 119.9° | 119.8° |
C18 | C19 | C20 | 119.1° | 119.8° |
C18 | C19 | C23 | 122.0° | 120.1° |
C19 | C18 | H3 | 118.2° | 120.1° |
C21 | C20 | C19 | 119.0° | 120.0° |
C21 | C20 | H4 | 120.5° | 120.0° |
C20 | C21 | H5 | 119.2° | 119.9° |
C20 | C19 | C23 | 119.0° | 120.1° |
C19 | C20 | H4 | 120.5° | 120.0° |
C19 | C23 | O25 | 118.0° | 120.0° |
C19 | C23 | O24 | 117.6° | 120.0° |
O25 | C23 | O24 | 124.4° | 120.0° |
C23 | O24 | H11 | 109.5° | 117.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C29 | C28 | C27 | H8 | 180.0° | 179.8° |
C28 | C29 | C30 | H9 | 180.0° | 179.7° |
C29 | C28 | C27 | C26 | 0.0° | 0.1° |
C28 | C29 | C30 | CL1 | 179.9° | 180.0° |
C28 | C29 | C30 | C14 | 0.6° | 0.5° |
C29 | C28 | C27 | H7 | 180.0° | 180.0° |
C27 | C28 | C29 | C30 | 0.1° | 0.2° |
C28 | C27 | C26 | H7 | 180.0° | 179.9° |
C28 | C27 | C26 | C14 | 0.5° | 0.1° |
C28 | C27 | C26 | CL2 | 179.7° | 180.0° |
C27 | C28 | C29 | H9 | 180.0° | 179.9° |
C29 | C30 | CL1 | C14 | 179.5° | 179.5° |
C29 | C30 | C14 | C26 | 1.0° | 0.5° |
C29 | C30 | C14 | S13 | 179.4° | 179.7° |
C30 | C29 | C28 | H8 | 180.0° | 179.9° |
C27 | C26 | C14 | C30 | 1.0° | 0.2° |
C27 | C26 | C14 | CL2 | 179.7° | 179.9° |
C27 | C26 | C14 | S13 | 179.4° | 180.0° |
C26 | C27 | C28 | H8 | 180.0° | 179.7° |
CL1 | C30 | C14 | C26 | 179.5° | 180.0° |
CL1 | C30 | C14 | S13 | 1.1° | 0.2° |
CL1 | C30 | C29 | H9 | 0.1° | 0.3° |
C30 | C14 | C26 | S13 | 178.4° | 179.8° |
C30 | C14 | C26 | CL2 | 179.3° | 179.7° |
C30 | C14 | S13 | C01 | 87.8° | 84.1° |
C14 | C30 | C29 | H9 | 179.4° | 179.8° |
F12 | C09 | F10 | F11 | 110.0° | 120.0° |
F12 | C09 | F10 | C07 | 123.0° | 119.9° |
F12 | C09 | F11 | C07 | 126.6° | 120.0° |
F12 | C09 | C07 | C08 | 14.3° | 120.1° |
F12 | C09 | C07 | N06 | 165.5° | 60.0° |
C26 | C14 | S13 | C01 | 90.4° | 96.1° |
C14 | C26 | C27 | H7 | 179.5° | 180.0° |
CL2 | C26 | C14 | S13 | 0.9° | 0.1° |
CL2 | C26 | C27 | H7 | 0.3° | 0.1° |
C14 | S13 | C01 | C08 | 1.9° | 32.5° |
C14 | S13 | C01 | C02 | 178.2° | 147.2° |
F10 | C09 | F11 | C07 | 124.0° | 120.0° |
F10 | C09 | C07 | C08 | 103.3° | 120.0° |
F10 | C09 | C07 | N06 | 76.8° | 60.0° |
F11 | C09 | C07 | C08 | 136.6° | 0.0° |
F11 | C09 | C07 | N06 | 43.2° | 180.0° |
C09 | C07 | C08 | N06 | 179.9° | 180.0° |
C09 | C07 | C08 | C01 | 180.0° | 180.0° |
C09 | C07 | N06 | C04 | 179.9° | 180.0° |
C09 | C07 | C08 | H2 | 0.1° | 0.0° |
C09 | C07 | N06 | H1 | 0.1° | 0.0° |
C07 | C08 | C01 | H2 | 180.0° | 180.0° |
C07 | C08 | C01 | S13 | 179.9° | 179.7° |
C07 | C08 | C01 | C02 | 0.1° | 0.1° |
C08 | C07 | N06 | C04 | 0.2° | 0.0° |
C08 | C07 | N06 | H1 | 179.8° | 180.0° |
C01 | C08 | C07 | N06 | 0.2° | 0.0° |
C08 | C01 | S13 | C02 | 179.9° | 179.7° |
C08 | C01 | C02 | C04 | 0.2° | 0.1° |
C08 | C01 | C02 | C03 | 179.9° | 180.0° |
C07 | N06 | C04 | H1 | 180.0° | 180.0° |
C07 | N06 | C04 | C02 | 0.1° | 0.0° |
C07 | N06 | C04 | O05 | 179.9° | 180.0° |
N06 | C07 | C08 | H2 | 179.8° | 180.0° |
S13 | C01 | C02 | C04 | 179.9° | 179.8° |
S13 | C01 | C02 | C03 | 0.0° | 0.3° |
S13 | C01 | C08 | H2 | 0.1° | 0.3° |
C01 | C02 | C04 | N06 | 0.1° | 0.1° |
C01 | C02 | C04 | C03 | 179.9° | 179.9° |
C01 | C02 | C04 | O05 | 179.9° | 179.9° |
C01 | C02 | C03 | O16 | 3.1° | 6.2° |
C01 | C02 | C03 | N15 | 176.5° | 173.7° |
C02 | C01 | C08 | H2 | 180.0° | 180.0° |
N06 | C04 | C02 | O05 | 180.0° | 180.0° |
N06 | C04 | C02 | C03 | 179.9° | 180.0° |
C04 | C02 | C03 | O16 | 176.9° | 173.7° |
C04 | C02 | C03 | N15 | 3.6° | 6.3° |
C02 | C04 | N06 | H1 | 180.0° | 180.0° |
C03 | C02 | C04 | O05 | 0.0° | 0.0° |
C02 | C03 | O16 | N15 | 179.6° | 179.9° |
C02 | C03 | N15 | C17 | 179.7° | 176.1° |
C02 | C03 | N15 | H10 | 0.2° | 3.9° |
O05 | C04 | N06 | H1 | 0.0° | 0.0° |
O16 | C03 | N15 | C17 | 0.7° | 3.9° |
O16 | C03 | N15 | H10 | 179.3° | 176.1° |
C03 | N15 | C17 | H10 | 180.0° | 180.0° |
C03 | N15 | C17 | C22 | 36.5° | 32.9° |
C03 | N15 | C17 | C18 | 144.7° | 146.8° |
N15 | C17 | C22 | C18 | 178.9° | 179.7° |
N15 | C17 | C22 | C21 | 179.6° | 179.7° |
N15 | C17 | C18 | C19 | 179.6° | 179.7° |
N15 | C17 | C18 | H3 | 0.4° | 0.3° |
N15 | C17 | C22 | H6 | 0.4° | 0.3° |
C17 | C22 | C21 | H6 | 180.0° | 180.0° |
C22 | C17 | C18 | C19 | 0.7° | 0.0° |
C17 | C22 | C21 | C20 | 0.4° | 0.0° |
C22 | C17 | C18 | H3 | 179.3° | 180.0° |
C17 | C22 | C21 | H5 | 179.6° | 180.0° |
C22 | C17 | N15 | H10 | 143.5° | 147.0° |
C18 | C17 | C22 | C21 | 0.7° | 0.0° |
C17 | C18 | C19 | H3 | 180.0° | 180.0° |
C17 | C18 | C19 | C20 | 0.4° | 0.0° |
C17 | C18 | C19 | C23 | 179.8° | 180.0° |
C18 | C17 | C22 | H6 | 179.3° | 180.0° |
C18 | C17 | N15 | H10 | 35.3° | 33.2° |
C22 | C21 | C20 | H5 | 180.0° | 180.0° |
C22 | C21 | C20 | C19 | 0.1° | 0.0° |
C22 | C21 | C20 | H4 | 179.9° | 180.0° |
C18 | C19 | C20 | C21 | 0.1° | 0.0° |
C18 | C19 | C20 | C23 | 179.8° | 180.0° |
C18 | C19 | C23 | O25 | 73.5° | 0.0° |
C18 | C19 | C23 | O24 | 106.0° | 180.0° |
C18 | C19 | C20 | H4 | 179.9° | 180.0° |
C21 | C20 | C19 | H4 | 180.0° | 180.0° |
C21 | C20 | C19 | C23 | 179.9° | 180.0° |
C20 | C21 | C22 | H6 | 179.6° | 180.0° |
C20 | C19 | C23 | O25 | 106.7° | 180.0° |
C20 | C19 | C23 | O24 | 73.8° | 0.0° |
C20 | C19 | C18 | H3 | 179.6° | 180.0° |
C19 | C20 | C21 | H5 | 179.9° | 180.0° |
C19 | C23 | O25 | O24 | 179.4° | 179.9° |
C23 | C19 | C18 | H3 | 0.2° | 0.0° |
C23 | C19 | C20 | H4 | 0.1° | 0.0° |
C19 | C23 | O24 | H11 | 179.4° | 180.0° |
O25 | C23 | O24 | H11 | 0.0° | 0.0° |
H4 | C20 | C21 | H5 | 0.1° | 0.0° |
H5 | C21 | C22 | H6 | 0.4° | 0.0° |
H7 | C27 | C28 | H8 | 0.0° | 0.1° |
H8 | C28 | C29 | H9 | 0.0° | 0.2° |