Z34
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | F1 | sing | 1.35Å | 1.31Å | |
C1 | C2 | doub | 1.39Å | 1.42Å | Aromatic |
C1 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
C2 | C3 | sing | 1.39Å | 1.42Å | Aromatic |
C2 | N31 | sing | 1.40Å | 1.37Å | |
C3 | F2 | sing | 1.35Å | 1.29Å | |
C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
C4 | N5 | sing | 1.32Å | 1.32Å | Aromatic |
C4 | O2 | sing | 1.36Å | 1.31Å | |
N5 | C6 | doub | 1.32Å | 1.34Å | Aromatic |
C6 | O1 | sing | 1.36Å | 1.33Å | |
O11 | C16 | sing | 1.36Å | 1.28Å | |
O11 | H11 | sing | 0.97Å | 0.95Å | |
O1 | C11 | sing | 1.36Å | 1.33Å | |
C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
C11 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
C12 | C13 | sing | 1.40Å | 1.42Å | Aromatic |
C12 | H12 | sing | 1.08Å | 1.10Å | |
C13 | C14 | doub | 1.40Å | 1.43Å | Aromatic |
C13 | C17 | sing | 1.48Å | 1.39Å | |
C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
C14 | H14 | sing | 1.08Å | 1.10Å | |
C15 | C16 | doub | 1.39Å | 1.42Å | Aromatic |
C15 | H15 | sing | 1.08Å | 1.10Å | |
C17 | N11 | doub | 1.30Å | 1.35Å | |
C17 | N12 | sing | 1.38Å | 1.33Å | |
N11 | H111 | sing | 0.97Å | 1.02Å | |
N12 | H121 | sing | 0.97Å | 1.02Å | |
N12 | H122 | sing | 0.97Å | 1.02Å | |
O2 | C21 | sing | 1.36Å | 1.33Å | |
C21 | C22 | doub | 1.39Å | 1.42Å | Aromatic |
C21 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
C22 | C23 | sing | 1.38Å | 1.41Å | Aromatic |
C22 | H22 | sing | 1.08Å | 1.10Å | |
C23 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
C23 | H23 | sing | 1.08Å | 1.10Å | |
C24 | C25 | sing | 1.39Å | 1.42Å | Aromatic |
C24 | H24 | sing | 1.08Å | 1.10Å | |
C25 | C26 | doub | 1.39Å | 1.40Å | Aromatic |
C25 | C27 | sing | 1.48Å | 1.39Å | |
C26 | H26 | sing | 1.08Å | 1.10Å | |
C27 | N21 | sing | 1.37Å | 1.34Å | |
C27 | N22 | doub | 1.29Å | 1.34Å | |
N21 | C30 | sing | 1.46Å | 1.42Å | |
N21 | C28 | sing | 1.47Å | 1.42Å | |
C30 | H301 | sing | 1.09Å | 1.11Å | |
C30 | H302 | sing | 1.09Å | 1.11Å | |
C30 | H303 | sing | 1.09Å | 1.12Å | |
N22 | C29 | sing | 1.47Å | 1.41Å | |
C28 | C29 | sing | 1.54Å | 1.54Å | |
C28 | H281 | sing | 1.09Å | 1.11Å | |
C28 | H282 | sing | 1.09Å | 1.12Å | |
C29 | H291 | sing | 1.09Å | 1.12Å | |
C29 | H292 | sing | 1.09Å | 1.12Å | |
N31 | C32 | sing | 1.47Å | 1.47Å | |
N31 | C36 | sing | 1.47Å | 1.45Å | |
C32 | C33 | sing | 1.51Å | 1.51Å | |
C32 | H321 | sing | 1.09Å | 1.12Å | |
C32 | H322 | sing | 1.09Å | 1.12Å | |
C33 | O34 | doub | 1.21Å | 1.27Å | |
C33 | O35 | sing | 1.34Å | 1.37Å | |
O35 | H35 | sing | 0.97Å | 0.95Å | |
C36 | H361 | sing | 1.09Å | 1.11Å | |
C36 | H362 | sing | 1.09Å | 1.11Å | |
C36 | H363 | sing | 1.09Å | 1.12Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
F1 | C1 | C2 | 121.3° | 120.5° |
F1 | C1 | C6 | 119.9° | 120.4° |
C2 | C1 | C6 | 118.8° | 119.1° |
C1 | C2 | C3 | 118.2° | 118.4° |
C1 | C2 | N31 | 120.5° | 120.8° |
C1 | C6 | N5 | 119.5° | 120.8° |
C1 | C6 | O1 | 121.5° | 119.6° |
C3 | C2 | N31 | 121.4° | 120.8° |
C2 | C3 | F2 | 121.3° | 120.4° |
C2 | C3 | C4 | 119.9° | 119.1° |
C2 | N31 | C32 | 120.1° | 106.7° |
C2 | N31 | C36 | 119.6° | 106.7° |
F2 | C3 | C4 | 118.8° | 120.5° |
C3 | C4 | N5 | 119.3° | 120.9° |
C3 | C4 | O2 | 119.1° | 119.6° |
N5 | C4 | O2 | 121.6° | 119.5° |
C4 | N5 | C6 | 124.3° | 121.7° |
C4 | O2 | C21 | 134.4° | 106.8° |
N5 | C6 | O1 | 119.0° | 119.6° |
C6 | O1 | C11 | 126.1° | 106.8° |
C16 | O11 | H11 | 120.5° | 106.8° |
O11 | C16 | C11 | 120.5° | 119.9° |
O11 | C16 | C15 | 119.7° | 120.0° |
O1 | C11 | C12 | 116.9° | 120.0° |
O1 | C11 | C16 | 123.1° | 120.0° |
C12 | C11 | C16 | 120.0° | 119.9° |
C11 | C12 | C13 | 121.6° | 119.9° |
C11 | C12 | H12 | 118.5° | 120.0° |
C11 | C16 | C15 | 119.8° | 120.1° |
C13 | C12 | H12 | 119.9° | 120.1° |
C12 | C13 | C14 | 118.0° | 119.9° |
C12 | C13 | C17 | 119.7° | 120.0° |
C14 | C13 | C17 | 122.3° | 120.0° |
C13 | C14 | C15 | 120.5° | 120.0° |
C13 | C14 | H14 | 120.6° | 120.0° |
C13 | C17 | N11 | 121.6° | 120.0° |
C13 | C17 | N12 | 123.0° | 120.0° |
C15 | C14 | H14 | 118.9° | 120.0° |
C14 | C15 | C16 | 120.1° | 120.2° |
C14 | C15 | H15 | 119.6° | 120.0° |
C16 | C15 | H15 | 120.3° | 119.9° |
N11 | C17 | N12 | 115.3° | 120.0° |
C17 | N11 | H111 | 95.6° | 120.0° |
C17 | N12 | H121 | 122.9° | 120.0° |
C17 | N12 | H122 | 107.4° | 120.0° |
H121 | N12 | H122 | 107.5° | 120.0° |
O2 | C21 | C22 | 115.8° | 120.0° |
O2 | C21 | C26 | 124.4° | 120.0° |
C22 | C21 | C26 | 119.8° | 120.0° |
C21 | C22 | C23 | 120.2° | 120.2° |
C21 | C22 | H22 | 120.5° | 119.9° |
C21 | C26 | C25 | 120.9° | 119.8° |
C21 | C26 | H26 | 119.6° | 120.1° |
C23 | C22 | H22 | 119.3° | 119.9° |
C22 | C23 | C24 | 119.1° | 120.2° |
C22 | C23 | H23 | 120.6° | 119.8° |
C24 | C23 | H23 | 120.3° | 119.9° |
C23 | C24 | C25 | 120.8° | 120.0° |
C23 | C24 | H24 | 118.9° | 120.0° |
C25 | C24 | H24 | 120.3° | 120.0° |
C24 | C25 | C26 | 119.2° | 119.8° |
C24 | C25 | C27 | 121.0° | 120.1° |
C26 | C25 | C27 | 119.8° | 120.1° |
C25 | C26 | H26 | 119.5° | 120.1° |
C25 | C27 | N21 | 129.9° | 122.9° |
C25 | C27 | N22 | 119.9° | 122.9° |
N21 | C27 | N22 | 110.2° | 114.2° |
C27 | N21 | C30 | 128.1° | 125.8° |
C27 | N21 | C28 | 110.5° | 108.3° |
C27 | N22 | C29 | 112.2° | 110.1° |
C30 | N21 | C28 | 121.4° | 125.8° |
N21 | C30 | H301 | 128.1° | 109.5° |
N21 | C30 | H302 | 105.7° | 109.5° |
N21 | C30 | H303 | 105.6° | 109.5° |
N21 | C28 | C29 | 104.1° | 103.3° |
N21 | C28 | H281 | 114.3° | 110.6° |
N21 | C28 | H282 | 114.2° | 110.7° |
H301 | C30 | H302 | 105.7° | 109.4° |
H301 | C30 | H303 | 105.7° | 109.4° |
H302 | C30 | H303 | 103.7° | 109.4° |
N22 | C29 | C28 | 102.9° | 104.0° |
N22 | C29 | H291 | 114.7° | 110.5° |
N22 | C29 | H292 | 114.7° | 110.5° |
C29 | C28 | H281 | 114.2° | 110.7° |
C29 | C28 | H282 | 114.2° | 110.7° |
C28 | C29 | H291 | 114.7° | 110.5° |
C28 | C29 | H292 | 114.7° | 110.5° |
H281 | C28 | H282 | 96.2° | 110.7° |
H291 | C29 | H292 | 95.7° | 110.6° |
C32 | N31 | C36 | 120.2° | 106.7° |
N31 | C32 | C33 | 117.2° | 109.4° |
N31 | C32 | H321 | 109.4° | 109.5° |
N31 | C32 | H322 | 109.4° | 109.4° |
N31 | C36 | H361 | 119.6° | 109.5° |
N31 | C36 | H362 | 108.6° | 109.5° |
N31 | C36 | H363 | 108.6° | 109.5° |
C33 | C32 | H321 | 109.4° | 109.5° |
C33 | C32 | H322 | 109.4° | 109.5° |
C32 | C33 | O34 | 122.9° | 120.1° |
C32 | C33 | O35 | 119.7° | 119.9° |
H321 | C32 | H322 | 100.7° | 109.5° |
O34 | C33 | O35 | 117.4° | 120.0° |
C33 | O35 | H35 | 119.7° | 120.0° |
H361 | C36 | H362 | 108.6° | 109.5° |
H361 | C36 | H363 | 108.5° | 109.5° |
H362 | C36 | H363 | 101.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
F1 | C1 | C2 | C6 | 179.7° | 180.0° |
F1 | C1 | C2 | C3 | 179.5° | 179.8° |
F1 | C1 | C2 | N31 | 0.0° | 0.0° |
F1 | C1 | C6 | N5 | 179.3° | 180.0° |
F1 | C1 | C6 | O1 | 0.1° | 0.0° |
C1 | C2 | C3 | N31 | 179.5° | 179.7° |
C1 | C2 | C3 | F2 | 179.6° | 179.9° |
C1 | C2 | C3 | C4 | 0.2° | 0.4° |
C2 | C1 | C6 | N5 | 1.0° | 0.0° |
C2 | C1 | C6 | O1 | 179.6° | 180.0° |
C1 | C2 | N31 | C32 | 83.1° | 120.0° |
C1 | C2 | N31 | C36 | 97.4° | 126.2° |
C6 | C1 | C2 | C3 | 0.8° | 0.2° |
C6 | C1 | C2 | N31 | 179.7° | 180.0° |
C1 | C6 | N5 | C4 | 0.6° | 0.0° |
C1 | C6 | N5 | O1 | 179.5° | 180.0° |
C1 | C6 | O1 | C11 | 147.3° | 86.5° |
C2 | C3 | F2 | C4 | 179.8° | 179.6° |
C2 | C3 | C4 | N5 | 0.2° | 0.4° |
C2 | C3 | C4 | O2 | 179.1° | 179.8° |
C3 | C2 | N31 | C32 | 97.4° | 60.3° |
C3 | C2 | N31 | C36 | 82.1° | 53.5° |
N31 | C2 | C3 | F2 | 0.1° | 0.2° |
N31 | C2 | C3 | C4 | 179.8° | 179.8° |
C2 | N31 | C32 | C36 | 179.5° | 113.8° |
C2 | N31 | C32 | C33 | 54.2° | 180.0° |
C2 | N31 | C32 | H321 | 179.5° | 60.0° |
C2 | N31 | C32 | H322 | 71.1° | 60.0° |
C2 | N31 | C36 | H361 | 180.0° | 180.0° |
C2 | N31 | C36 | H362 | 54.7° | 60.0° |
C2 | N31 | C36 | H363 | 54.8° | 60.0° |
F2 | C3 | C4 | N5 | 180.0° | 179.9° |
F2 | C3 | C4 | O2 | 0.7° | 0.2° |
C3 | C4 | N5 | O2 | 179.3° | 179.8° |
C3 | C4 | N5 | C6 | 0.0° | 0.2° |
C3 | C4 | O2 | C21 | 65.2° | 95.5° |
C4 | N5 | C6 | O1 | 179.9° | 180.0° |
N5 | C4 | O2 | C21 | 115.5° | 84.7° |
O2 | C4 | N5 | C6 | 179.3° | 180.0° |
C4 | O2 | C21 | C22 | 32.9° | 5.3° |
C4 | O2 | C21 | C26 | 147.6° | 174.4° |
N5 | C6 | O1 | C11 | 32.2° | 93.5° |
C6 | O1 | C11 | C12 | 120.4° | 4.7° |
C6 | O1 | C11 | C16 | 58.6° | 175.6° |
O11 | C16 | C11 | O1 | 0.3° | 0.3° |
O11 | C16 | C11 | C12 | 179.3° | 180.0° |
O11 | C16 | C11 | C15 | 180.0° | 179.4° |
O11 | C16 | C15 | C14 | 179.7° | 180.0° |
O11 | C16 | C15 | H15 | 0.3° | 0.3° |
H11 | O11 | C16 | C11 | 180.0° | 90.5° |
H11 | O11 | C16 | C15 | 0.0° | 90.0° |
O1 | C11 | C12 | C16 | 179.1° | 179.7° |
O1 | C11 | C12 | C13 | 179.6° | 180.0° |
O1 | C11 | C12 | H12 | 0.4° | 0.1° |
O1 | C11 | C16 | C15 | 179.7° | 179.7° |
C11 | C12 | C13 | H12 | 180.0° | 179.9° |
C11 | C12 | C13 | C14 | 0.0° | 0.0° |
C11 | C12 | C13 | C17 | 179.7° | 180.0° |
C12 | C11 | C16 | C15 | 0.7° | 0.6° |
C16 | C11 | C12 | C13 | 0.5° | 0.3° |
C16 | C11 | C12 | H12 | 179.4° | 179.8° |
C11 | C16 | C15 | C14 | 0.3° | 0.6° |
C11 | C16 | C15 | H15 | 179.7° | 179.7° |
C12 | C13 | C14 | C17 | 179.7° | 180.0° |
C12 | C13 | C14 | C15 | 0.3° | 0.1° |
C12 | C13 | C14 | H14 | 179.7° | 180.0° |
C12 | C13 | C17 | N11 | 4.7° | 5.1° |
C12 | C13 | C17 | N12 | 173.4° | 174.9° |
H12 | C12 | C13 | C14 | 179.9° | 180.0° |
H12 | C12 | C13 | C17 | 0.4° | 0.0° |
C13 | C14 | C15 | H14 | 180.0° | 180.0° |
C13 | C14 | C15 | C16 | 0.2° | 0.3° |
C13 | C14 | C15 | H15 | 179.8° | 180.0° |
C14 | C13 | C17 | N11 | 175.0° | 174.9° |
C14 | C13 | C17 | N12 | 6.9° | 5.1° |
C17 | C13 | C14 | C15 | 180.0° | 180.0° |
C17 | C13 | C14 | H14 | 0.0° | 0.0° |
C13 | C17 | N11 | N12 | 178.2° | 180.0° |
C13 | C17 | N11 | H111 | 7.8° | 175.0° |
C13 | C17 | N12 | H121 | 180.0° | 175.0° |
C13 | C17 | N12 | H122 | 54.7° | 5.1° |
C14 | C15 | C16 | H15 | 180.0° | 179.7° |
H14 | C14 | C15 | C16 | 179.9° | 179.7° |
H14 | C14 | C15 | H15 | 0.2° | 0.0° |
N11 | C17 | N12 | H121 | 1.7° | 5.0° |
N11 | C17 | N12 | H122 | 127.0° | 175.0° |
N12 | C17 | N11 | H111 | 174.0° | 5.0° |
C17 | N12 | H121 | H122 | 125.3° | 180.0° |
O2 | C21 | C22 | C26 | 179.4° | 179.7° |
O2 | C21 | C22 | C23 | 179.6° | 180.0° |
O2 | C21 | C22 | H22 | 0.4° | 0.0° |
O2 | C21 | C26 | C25 | 179.6° | 179.7° |
O2 | C21 | C26 | H26 | 0.4° | 0.3° |
C21 | C22 | C23 | H22 | 180.0° | 180.0° |
C21 | C22 | C23 | C24 | 0.3° | 0.1° |
C21 | C22 | C23 | H23 | 179.7° | 180.0° |
C22 | C21 | C26 | C25 | 0.2° | 0.6° |
C22 | C21 | C26 | H26 | 179.8° | 180.0° |
C26 | C21 | C22 | C23 | 0.2° | 0.4° |
C26 | C21 | C22 | H22 | 179.8° | 179.7° |
C21 | C26 | C25 | C24 | 0.3° | 0.6° |
C21 | C26 | C25 | H26 | 180.0° | 179.4° |
C21 | C26 | C25 | C27 | 179.2° | 179.7° |
C22 | C23 | C24 | H23 | 180.0° | 180.0° |
C22 | C23 | C24 | C25 | 0.4° | 0.0° |
C22 | C23 | C24 | H24 | 179.7° | 180.0° |
H22 | C22 | C23 | C24 | 179.7° | 180.0° |
H22 | C22 | C23 | H23 | 0.3° | 0.0° |
C23 | C24 | C25 | H24 | 180.0° | 180.0° |
C23 | C24 | C25 | C26 | 0.4° | 0.3° |
C23 | C24 | C25 | C27 | 179.1° | 180.0° |
H23 | C23 | C24 | C25 | 179.6° | 180.0° |
H23 | C23 | C24 | H24 | 0.4° | 0.0° |
C24 | C25 | C26 | C27 | 179.5° | 179.8° |
C24 | C25 | C26 | H26 | 179.7° | 180.0° |
C24 | C25 | C27 | N21 | 88.1° | 35.7° |
C24 | C25 | C27 | N22 | 91.7° | 144.7° |
H24 | C24 | C25 | C26 | 179.7° | 179.7° |
H24 | C24 | C25 | C27 | 0.8° | 0.0° |
C26 | C25 | C27 | N21 | 92.4° | 144.0° |
C26 | C25 | C27 | N22 | 87.8° | 35.6° |
C27 | C25 | C26 | H26 | 0.8° | 0.2° |
C25 | C27 | N21 | N22 | 179.8° | 179.6° |
C25 | C27 | N21 | C30 | 0.0° | 0.2° |
C25 | C27 | N21 | C28 | 179.8° | 180.0° |
C25 | C27 | N22 | C29 | 180.0° | 179.9° |
C27 | N21 | C30 | C28 | 179.8° | 179.7° |
C27 | N21 | C30 | H301 | 180.0° | 6.3° |
C27 | N21 | C30 | H302 | 54.7° | 113.7° |
C27 | N21 | C30 | H303 | 54.8° | 126.3° |
N21 | C27 | N22 | C29 | 0.1° | 0.4° |
C27 | N21 | C28 | C29 | 0.1° | 0.2° |
C27 | N21 | C28 | H281 | 125.4° | 118.7° |
C27 | N21 | C28 | H282 | 125.1° | 118.2° |
N22 | C27 | N21 | C30 | 179.8° | 179.9° |
N22 | C27 | N21 | C28 | 0.0° | 0.4° |
C27 | N22 | C29 | C28 | 0.2° | 0.2° |
C27 | N22 | C29 | H291 | 125.5° | 118.8° |
C27 | N22 | C29 | H292 | 125.1° | 118.4° |
N21 | C30 | H301 | H302 | 125.3° | 120.0° |
N21 | C30 | H301 | H303 | 125.2° | 120.1° |
N21 | C30 | H302 | H303 | 110.9° | 120.1° |
C30 | N21 | C28 | C29 | 180.0° | 180.0° |
C30 | N21 | C28 | H281 | 54.7° | 61.6° |
C30 | N21 | C28 | H282 | 54.7° | 61.5° |
C28 | N21 | C30 | H301 | 0.2° | 174.0° |
C28 | N21 | C30 | H302 | 125.5° | 66.0° |
C28 | N21 | C30 | H303 | 125.0° | 54.0° |
N21 | C28 | C29 | N22 | 0.2° | 0.0° |
N21 | C28 | C29 | H281 | 125.3° | 118.4° |
N21 | C28 | C29 | H282 | 125.3° | 118.5° |
N21 | C28 | H281 | H282 | 120.1° | 123.1° |
N21 | C28 | C29 | H291 | 125.5° | 118.6° |
N21 | C28 | C29 | H292 | 125.1° | 118.7° |
H301 | C30 | H302 | H303 | 111.0° | 119.9° |
N22 | C29 | C28 | H291 | 125.3° | 118.6° |
N22 | C29 | C28 | H292 | 125.3° | 118.7° |
N22 | C29 | C28 | H281 | 125.5° | 118.4° |
N22 | C29 | C28 | H282 | 125.1° | 118.5° |
N22 | C29 | H291 | H292 | 120.6° | 122.7° |
C29 | C28 | H281 | H282 | 120.1° | 123.1° |
C28 | C29 | H291 | H292 | 120.6° | 122.7° |
H281 | C28 | C29 | H291 | 109.2° | 0.2° |
H281 | C28 | C29 | H292 | 0.2° | 122.9° |
H282 | C28 | C29 | H291 | 0.2° | 122.9° |
H282 | C28 | C29 | H292 | 109.6° | 0.2° |
N31 | C32 | C33 | H321 | 125.3° | 120.0° |
N31 | C32 | C33 | H322 | 125.3° | 119.9° |
N31 | C32 | H321 | H322 | 115.2° | 120.0° |
N31 | C32 | C33 | O34 | 92.5° | 0.1° |
N31 | C32 | C33 | O35 | 88.3° | 180.0° |
C32 | N31 | C36 | H361 | 0.5° | 66.2° |
C32 | N31 | C36 | H362 | 125.8° | 173.8° |
C32 | N31 | C36 | H363 | 124.7° | 53.8° |
C36 | N31 | C32 | C33 | 126.3° | 66.2° |
C36 | N31 | C32 | H321 | 1.0° | 53.8° |
C36 | N31 | C32 | H322 | 108.4° | 173.8° |
N31 | C36 | H361 | H362 | 125.3° | 120.0° |
N31 | C36 | H361 | H363 | 125.2° | 120.0° |
N31 | C36 | H362 | H363 | 114.3° | 120.0° |
C33 | C32 | H321 | H322 | 115.2° | 120.1° |
C32 | C33 | O34 | O35 | 179.3° | 179.9° |
C32 | C33 | O35 | H35 | 179.9° | 180.0° |
H321 | C32 | C33 | O34 | 32.8° | 120.0° |
H321 | C32 | C33 | O35 | 146.4° | 60.0° |
H322 | C32 | C33 | O34 | 142.2° | 119.9° |
H322 | C32 | C33 | O35 | 37.0° | 60.1° |
O34 | C33 | O35 | H35 | 0.7° | 0.1° |
H361 | C36 | H362 | H363 | 114.2° | 120.0° |