PRD_000639
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
F6 | C25 | sing | 1.40Å | 1.32Å | |
C25 | F4 | sing | 1.40Å | 1.33Å | |
C25 | F5 | sing | 1.40Å | 1.32Å | |
C25 | C4 | sing | 1.53Å | 1.54Å | |
C4 | C3 | sing | 1.53Å | 1.54Å | |
C4 | N5 | sing | 1.46Å | 1.45Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
C3 | O3 | sing | 1.43Å | 1.42Å | |
C3 | C2 | sing | 1.53Å | 1.54Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
C2 | C1 | sing | 1.51Å | 1.53Å | |
C2 | H21 | sing | 1.09Å | 1.10Å | |
C2 | H22 | sing | 1.09Å | 1.10Å | |
C1 | O2 | doub | 1.21Å | 1.26Å | |
C1 | O1 | sing | 1.34Å | 1.27Å | |
O1 | CA | sing | 1.45Å | 1.26Å | |
CA | HA1 | sing | 1.09Å | 1.10Å | |
CA | HA2 | sing | 1.09Å | 1.10Å | |
CA | HA3 | sing | 1.09Å | 1.10Å | |
N5 | C6 | sing | 1.35Å | 1.45Å | |
N5 | HN5 | sing | 0.97Å | 1.00Å | |
C6 | O6 | doub | 1.21Å | 1.23Å | |
C6 | C7 | sing | 1.51Å | 1.53Å | |
C7 | C29 | sing | 1.53Å | 1.53Å | |
C7 | N8 | sing | 1.46Å | 1.45Å | |
C7 | H7 | sing | 1.09Å | 1.10Å | |
C29 | H291 | sing | 1.09Å | 1.10Å | |
C29 | H292 | sing | 1.09Å | 1.10Å | |
C29 | H293 | sing | 1.09Å | 1.10Å | |
N8 | C9 | sing | 1.35Å | 1.46Å | |
N8 | HN8 | sing | 0.97Å | 1.00Å | |
C9 | O9 | doub | 1.21Å | 1.24Å | |
C9 | C10 | sing | 1.51Å | 1.52Å | |
C10 | C11 | sing | 1.53Å | 1.53Å | |
C10 | H101 | sing | 1.09Å | 1.10Å | |
C10 | H102 | sing | 1.09Å | 1.10Å | |
C11 | O11 | sing | 1.43Å | 1.42Å | |
C11 | C12 | sing | 1.53Å | 1.55Å | |
C11 | H11 | sing | 1.09Å | 1.10Å | |
O11 | H1 | sing | 0.97Å | 0.95Å | |
C12 | C13 | sing | 1.53Å | 1.54Å | |
C12 | N14 | sing | 1.47Å | 1.45Å | |
C12 | H12 | sing | 1.09Å | 1.10Å | |
C13 | F3 | sing | 1.40Å | 1.33Å | |
C13 | F2 | sing | 1.40Å | 1.32Å | |
C13 | F1 | sing | 1.40Å | 1.33Å | |
N14 | C15 | sing | 1.35Å | 1.45Å | |
N14 | H14 | sing | 0.97Å | 1.00Å | |
C15 | O15 | doub | 1.21Å | 1.24Å | |
C15 | C16 | sing | 1.51Å | 1.53Å | |
C16 | C33 | sing | 1.53Å | 1.54Å | |
C16 | N17 | sing | 1.46Å | 1.46Å | |
C16 | H16 | sing | 1.09Å | 1.10Å | |
C33 | C35 | sing | 1.53Å | 1.53Å | |
C33 | C34 | sing | 1.53Å | 1.53Å | |
C33 | H33 | sing | 1.09Å | 1.10Å | |
C35 | H351 | sing | 1.09Å | 1.10Å | |
C35 | H352 | sing | 1.09Å | 1.10Å | |
C35 | H353 | sing | 1.09Å | 1.10Å | |
C34 | H341 | sing | 1.09Å | 1.10Å | |
C34 | H342 | sing | 1.09Å | 1.10Å | |
C34 | H343 | sing | 1.09Å | 1.10Å | |
N17 | C18 | sing | 1.35Å | 1.45Å | |
N17 | H17 | sing | 0.97Å | 1.00Å | |
C18 | O18 | doub | 1.21Å | 1.22Å | |
C18 | C19 | sing | 1.51Å | 1.53Å | |
C19 | C36 | sing | 1.53Å | 1.54Å | |
C19 | N20 | sing | 1.47Å | 1.45Å | |
C19 | H19 | sing | 1.09Å | 1.10Å | |
C36 | C38 | sing | 1.53Å | 1.53Å | |
C36 | C37 | sing | 1.53Å | 1.53Å | |
C36 | H36 | sing | 1.09Å | 1.10Å | |
C38 | H381 | sing | 1.09Å | 1.10Å | |
C38 | H382 | sing | 1.09Å | 1.10Å | |
C38 | H383 | sing | 1.09Å | 1.10Å | |
C37 | H371 | sing | 1.09Å | 1.10Å | |
C37 | H372 | sing | 1.09Å | 1.10Å | |
C37 | H373 | sing | 1.09Å | 1.10Å | |
N20 | C21 | sing | 1.35Å | 1.45Å | |
N20 | H20 | sing | 0.97Å | 1.00Å | |
C21 | O21 | doub | 1.21Å | 1.23Å | |
C21 | C22 | sing | 1.51Å | 1.52Å | |
C22 | C23 | sing | 1.53Å | 1.53Å | |
C22 | H221 | sing | 1.09Å | 1.10Å | |
C22 | H222 | sing | 1.09Å | 1.10Å | |
C23 | C39 | sing | 1.53Å | 1.53Å | |
C23 | C24 | sing | 1.53Å | 1.53Å | |
C23 | H23 | sing | 1.09Å | 1.10Å | |
C39 | H391 | sing | 1.09Å | 1.10Å | |
C39 | H392 | sing | 1.09Å | 1.10Å | |
C39 | H393 | sing | 1.09Å | 1.10Å | |
C24 | H241 | sing | 1.09Å | 1.10Å | |
C24 | H242 | sing | 1.09Å | 1.10Å | |
C24 | H243 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
F6 | C25 | F4 | 107.1° | 109.5° |
F6 | C25 | F5 | 109.3° | 109.5° |
F6 | C25 | C4 | 109.3° | 109.5° |
F4 | C25 | F5 | 109.0° | 109.5° |
F4 | C25 | C4 | 112.2° | 109.5° |
F5 | C25 | C4 | 109.8° | 109.5° |
C25 | C4 | C3 | 115.0° | 109.5° |
C25 | C4 | N5 | 107.2° | 109.5° |
C25 | C4 | H4 | 107.3° | 109.5° |
C3 | C4 | N5 | 109.4° | 109.5° |
C3 | C4 | H4 | 105.0° | 109.4° |
C4 | C3 | O3 | 110.3° | 109.5° |
C4 | C3 | C2 | 111.9° | 109.5° |
C4 | C3 | H3 | 107.8° | 109.5° |
N5 | C4 | H4 | 113.1° | 109.4° |
C4 | N5 | C6 | 124.7° | 120.0° |
C4 | N5 | HN5 | 117.7° | 120.0° |
O3 | C3 | C2 | 111.2° | 109.5° |
O3 | C3 | H3 | 108.6° | 109.5° |
C3 | O3 | HO3 | 109.5° | 114.0° |
C2 | C3 | H3 | 106.9° | 109.4° |
C3 | C2 | C1 | 115.2° | 109.5° |
C3 | C2 | H21 | 107.6° | 109.4° |
C3 | C2 | H22 | 107.6° | 109.5° |
C1 | C2 | H21 | 107.6° | 109.4° |
C1 | C2 | H22 | 107.6° | 109.5° |
C2 | C1 | O2 | 116.4° | 120.0° |
C2 | C1 | O1 | 120.3° | 120.0° |
H21 | C2 | H22 | 111.3° | 109.4° |
O2 | C1 | O1 | 123.3° | 120.0° |
C1 | O1 | CA | 113.3° | 117.0° |
O1 | CA | HA1 | 109.5° | 109.5° |
O1 | CA | HA2 | 109.5° | 109.5° |
O1 | CA | HA3 | 109.5° | 109.5° |
HA1 | CA | HA2 | 109.4° | 109.4° |
HA1 | CA | HA3 | 109.5° | 109.5° |
HA2 | CA | HA3 | 109.5° | 109.4° |
C6 | N5 | HN5 | 117.6° | 120.0° |
N5 | C6 | O6 | 122.3° | 120.0° |
N5 | C6 | C7 | 116.4° | 120.0° |
O6 | C6 | C7 | 121.0° | 120.0° |
C6 | C7 | C29 | 111.1° | 109.5° |
C6 | C7 | N8 | 110.6° | 109.5° |
C6 | C7 | H7 | 108.6° | 109.4° |
C29 | C7 | N8 | 112.4° | 109.5° |
C29 | C7 | H7 | 106.7° | 109.5° |
C7 | C29 | H291 | 109.5° | 109.4° |
C7 | C29 | H292 | 109.5° | 109.5° |
C7 | C29 | H293 | 109.5° | 109.5° |
N8 | C7 | H7 | 107.3° | 109.5° |
C7 | N8 | C9 | 123.1° | 120.0° |
C7 | N8 | HN8 | 118.4° | 120.1° |
H291 | C29 | H292 | 109.5° | 109.5° |
H291 | C29 | H293 | 109.4° | 109.4° |
H292 | C29 | H293 | 109.5° | 109.5° |
C9 | N8 | HN8 | 118.4° | 119.9° |
N8 | C9 | O9 | 121.8° | 120.0° |
N8 | C9 | C10 | 117.9° | 120.0° |
O9 | C9 | C10 | 119.4° | 120.0° |
C9 | C10 | C11 | 112.7° | 109.5° |
C9 | C10 | H101 | 108.4° | 109.4° |
C9 | C10 | H102 | 108.4° | 109.4° |
C11 | C10 | H101 | 108.4° | 109.5° |
C11 | C10 | H102 | 108.4° | 109.5° |
C10 | C11 | O11 | 107.6° | 109.5° |
C10 | C11 | C12 | 112.1° | 109.4° |
C10 | C11 | H11 | 109.7° | 109.5° |
H101 | C10 | H102 | 110.5° | 109.4° |
O11 | C11 | C12 | 111.4° | 109.5° |
O11 | C11 | H11 | 110.4° | 109.5° |
C11 | O11 | H1 | 109.5° | 114.0° |
C12 | C11 | H11 | 105.7° | 109.5° |
C11 | C12 | C13 | 115.1° | 109.4° |
C11 | C12 | N14 | 109.2° | 109.5° |
C11 | C12 | H12 | 106.1° | 109.5° |
C13 | C12 | N14 | 110.3° | 109.5° |
C13 | C12 | H12 | 104.8° | 109.5° |
C12 | C13 | F3 | 109.6° | 109.5° |
C12 | C13 | F2 | 108.5° | 109.5° |
C12 | C13 | F1 | 111.7° | 109.5° |
N14 | C12 | H12 | 111.3° | 109.5° |
C12 | N14 | C15 | 122.8° | 120.0° |
C12 | N14 | H14 | 118.6° | 120.0° |
F3 | C13 | F2 | 109.7° | 109.4° |
F3 | C13 | F1 | 108.2° | 109.5° |
F2 | C13 | F1 | 109.2° | 109.4° |
C15 | N14 | H14 | 118.6° | 120.0° |
N14 | C15 | O15 | 121.1° | 120.1° |
N14 | C15 | C16 | 117.4° | 120.0° |
O15 | C15 | C16 | 121.4° | 119.9° |
C15 | C16 | C33 | 111.4° | 109.5° |
C15 | C16 | N17 | 106.6° | 109.5° |
C15 | C16 | H16 | 111.5° | 109.4° |
C33 | C16 | N17 | 113.3° | 109.4° |
C33 | C16 | H16 | 104.5° | 109.5° |
C16 | C33 | C35 | 111.7° | 109.5° |
C16 | C33 | C34 | 112.1° | 109.5° |
C16 | C33 | H33 | 106.6° | 109.5° |
N17 | C16 | H16 | 109.5° | 109.5° |
C16 | N17 | C18 | 124.4° | 120.0° |
C16 | N17 | H17 | 117.8° | 120.0° |
C35 | C33 | C34 | 111.2° | 109.4° |
C35 | C33 | H33 | 107.7° | 109.4° |
C33 | C35 | H351 | 109.5° | 109.4° |
C33 | C35 | H352 | 109.5° | 109.5° |
C33 | C35 | H353 | 109.4° | 109.5° |
C34 | C33 | H33 | 107.3° | 109.5° |
C33 | C34 | H341 | 109.5° | 109.4° |
C33 | C34 | H342 | 109.5° | 109.5° |
C33 | C34 | H343 | 109.5° | 109.4° |
H351 | C35 | H352 | 109.5° | 109.5° |
H351 | C35 | H353 | 109.5° | 109.4° |
H352 | C35 | H353 | 109.5° | 109.5° |
H341 | C34 | H342 | 109.5° | 109.5° |
H341 | C34 | H343 | 109.5° | 109.5° |
H342 | C34 | H343 | 109.4° | 109.5° |
C18 | N17 | H17 | 117.8° | 120.0° |
N17 | C18 | O18 | 121.1° | 120.0° |
N17 | C18 | C19 | 119.9° | 120.0° |
O18 | C18 | C19 | 117.7° | 120.0° |
C18 | C19 | C36 | 112.8° | 109.5° |
C18 | C19 | N20 | 105.1° | 109.4° |
C18 | C19 | H19 | 111.3° | 109.5° |
C36 | C19 | N20 | 112.4° | 109.5° |
C36 | C19 | H19 | 103.7° | 109.5° |
C19 | C36 | C38 | 112.2° | 109.5° |
C19 | C36 | C37 | 111.5° | 109.5° |
C19 | C36 | H36 | 106.5° | 109.5° |
N20 | C19 | H19 | 111.6° | 109.4° |
C19 | N20 | C21 | 122.7° | 120.0° |
C19 | N20 | H20 | 118.7° | 120.0° |
C38 | C36 | C37 | 110.6° | 109.5° |
C38 | C36 | H36 | 107.5° | 109.4° |
C36 | C38 | H381 | 109.5° | 109.5° |
C36 | C38 | H382 | 109.5° | 109.4° |
C36 | C38 | H383 | 109.5° | 109.4° |
C37 | C36 | H36 | 108.3° | 109.5° |
C36 | C37 | H371 | 109.5° | 109.4° |
C36 | C37 | H372 | 109.5° | 109.5° |
C36 | C37 | H373 | 109.5° | 109.4° |
H381 | C38 | H382 | 109.5° | 109.5° |
H381 | C38 | H383 | 109.5° | 109.5° |
H382 | C38 | H383 | 109.4° | 109.5° |
H371 | C37 | H372 | 109.5° | 109.5° |
H371 | C37 | H373 | 109.5° | 109.5° |
H372 | C37 | H373 | 109.5° | 109.4° |
C21 | N20 | H20 | 118.7° | 119.9° |
N20 | C21 | O21 | 120.7° | 120.0° |
N20 | C21 | C22 | 116.3° | 120.0° |
O21 | C21 | C22 | 118.4° | 120.0° |
C21 | C22 | C23 | 114.8° | 109.5° |
C21 | C22 | H221 | 107.7° | 109.4° |
C21 | C22 | H222 | 107.7° | 109.5° |
C23 | C22 | H221 | 107.7° | 109.4° |
C23 | C22 | H222 | 107.7° | 109.5° |
C22 | C23 | C39 | 109.5° | 109.5° |
C22 | C23 | C24 | 112.2° | 109.5° |
C22 | C23 | H23 | 108.4° | 109.4° |
H221 | C22 | H222 | 111.2° | 109.5° |
C39 | C23 | C24 | 111.8° | 109.5° |
C39 | C23 | H23 | 108.9° | 109.5° |
C23 | C39 | H391 | 109.5° | 109.5° |
C23 | C39 | H392 | 109.5° | 109.5° |
C23 | C39 | H393 | 109.4° | 109.4° |
C24 | C23 | H23 | 105.9° | 109.4° |
C23 | C24 | H241 | 109.5° | 109.5° |
C23 | C24 | H242 | 109.5° | 109.4° |
C23 | C24 | H243 | 109.4° | 109.5° |
H391 | C39 | H392 | 109.4° | 109.4° |
H391 | C39 | H393 | 109.5° | 109.5° |
H392 | C39 | H393 | 109.5° | 109.5° |
H241 | C24 | H242 | 109.4° | 109.4° |
H241 | C24 | H243 | 109.5° | 109.5° |
H242 | C24 | H243 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
F6 | C25 | F4 | F5 | 118.2° | 120.0° |
F6 | C25 | F4 | C4 | 120.0° | 120.0° |
F6 | C25 | F5 | C4 | 119.9° | 120.0° |
F6 | C25 | C4 | C3 | 175.7° | 60.0° |
F6 | C25 | C4 | N5 | 62.4° | 180.0° |
F6 | C25 | C4 | H4 | 59.4° | 60.0° |
F4 | C25 | F5 | C4 | 123.3° | 120.0° |
F4 | C25 | C4 | C3 | 65.6° | 60.0° |
F4 | C25 | C4 | N5 | 56.3° | 60.0° |
F4 | C25 | C4 | H4 | 178.1° | 180.0° |
F5 | C25 | C4 | C3 | 55.8° | 180.0° |
F5 | C25 | C4 | N5 | 177.7° | 60.0° |
F5 | C25 | C4 | H4 | 60.5° | 60.0° |
C25 | C4 | C3 | N5 | 120.7° | 120.0° |
C25 | C4 | C3 | H4 | 117.6° | 120.0° |
C25 | C4 | N5 | H4 | 118.0° | 120.0° |
C25 | C4 | C3 | O3 | 62.9° | 60.0° |
C25 | C4 | C3 | C2 | 172.8° | 180.0° |
C25 | C4 | C3 | H3 | 55.5° | 60.0° |
C25 | C4 | N5 | C6 | 114.9° | 85.0° |
C25 | C4 | N5 | HN5 | 65.1° | 95.0° |
C3 | C4 | N5 | H4 | 116.6° | 120.0° |
C4 | C3 | O3 | C2 | 124.7° | 120.0° |
C4 | C3 | O3 | H3 | 118.0° | 120.0° |
C4 | C3 | C2 | H3 | 117.8° | 120.0° |
C4 | C3 | O3 | HO3 | 180.0° | 60.0° |
C4 | C3 | C2 | C1 | 148.0° | 175.0° |
C4 | C3 | C2 | H21 | 28.0° | 65.0° |
C4 | C3 | C2 | H22 | 92.0° | 55.0° |
C3 | C4 | N5 | C6 | 119.7° | 154.9° |
C3 | C4 | N5 | HN5 | 60.3° | 25.0° |
N5 | C4 | C3 | O3 | 57.8° | 60.0° |
N5 | C4 | C3 | C2 | 66.6° | 60.0° |
N5 | C4 | C3 | H3 | 176.2° | 180.0° |
C4 | N5 | C6 | HN5 | 180.0° | 179.9° |
C4 | N5 | C6 | O6 | 1.2° | 0.0° |
C4 | N5 | C6 | C7 | 174.9° | 180.0° |
H4 | C4 | C3 | O3 | 179.5° | 180.0° |
H4 | C4 | C3 | C2 | 55.1° | 59.9° |
H4 | C4 | C3 | H3 | 62.1° | 60.0° |
H4 | C4 | N5 | C6 | 3.1° | 35.0° |
H4 | C4 | N5 | HN5 | 176.9° | 145.0° |
O3 | C3 | C2 | H3 | 118.3° | 120.0° |
O3 | C3 | C2 | C1 | 24.1° | 64.9° |
O3 | C3 | C2 | H21 | 95.8° | 55.0° |
O3 | C3 | C2 | H22 | 144.2° | 175.0° |
C2 | C3 | O3 | HO3 | 55.2° | 60.1° |
C3 | C2 | C1 | H21 | 120.0° | 120.0° |
C3 | C2 | C1 | H22 | 120.0° | 120.1° |
C3 | C2 | H21 | H22 | 117.6° | 120.0° |
C3 | C2 | C1 | O2 | 158.8° | 0.1° |
C3 | C2 | C1 | O1 | 20.7° | 180.0° |
H3 | C3 | O3 | HO3 | 62.0° | 180.0° |
H3 | C3 | C2 | C1 | 94.2° | 55.0° |
H3 | C3 | C2 | H21 | 145.8° | 175.0° |
H3 | C3 | C2 | H22 | 25.8° | 65.0° |
C1 | C2 | H21 | H22 | 117.7° | 120.0° |
C2 | C1 | O2 | O1 | 179.5° | 180.0° |
C2 | C1 | O1 | CA | 138.5° | 179.9° |
H21 | C2 | C1 | O2 | 38.8° | 120.0° |
H21 | C2 | C1 | O1 | 140.7° | 60.0° |
H22 | C2 | C1 | O2 | 81.2° | 120.0° |
H22 | C2 | C1 | O1 | 99.3° | 59.9° |
O2 | C1 | O1 | CA | 42.0° | 0.0° |
C1 | O1 | CA | HA1 | 180.0° | 60.0° |
C1 | O1 | CA | HA2 | 60.0° | 60.0° |
C1 | O1 | CA | HA3 | 60.0° | 180.0° |
O1 | CA | HA1 | HA2 | 120.0° | 120.0° |
O1 | CA | HA1 | HA3 | 120.0° | 120.1° |
O1 | CA | HA2 | HA3 | 120.0° | 120.0° |
HA1 | CA | HA2 | HA3 | 120.0° | 119.9° |
N5 | C6 | O6 | C7 | 173.5° | 180.0° |
N5 | C6 | C7 | C29 | 91.6° | 60.0° |
N5 | C6 | C7 | N8 | 142.9° | 179.9° |
N5 | C6 | C7 | H7 | 25.4° | 60.0° |
HN5 | N5 | C6 | O6 | 178.8° | 180.0° |
HN5 | N5 | C6 | C7 | 5.1° | 0.0° |
O6 | C6 | C7 | C29 | 82.3° | 120.0° |
O6 | C6 | C7 | N8 | 43.3° | 0.0° |
O6 | C6 | C7 | H7 | 160.7° | 120.0° |
C6 | C7 | C29 | N8 | 124.6° | 120.0° |
C6 | C7 | C29 | H7 | 118.2° | 119.9° |
C6 | C7 | N8 | H7 | 118.2° | 119.9° |
C6 | C7 | C29 | H291 | 180.0° | 60.1° |
C6 | C7 | C29 | H292 | 60.0° | 60.0° |
C6 | C7 | C29 | H293 | 60.0° | 180.0° |
C6 | C7 | N8 | C9 | 58.2° | 155.0° |
C6 | C7 | N8 | HN8 | 121.8° | 25.0° |
C29 | C7 | N8 | H7 | 116.9° | 120.0° |
C7 | C29 | H291 | H292 | 120.0° | 120.0° |
C7 | C29 | H291 | H293 | 120.0° | 119.9° |
C7 | C29 | H292 | H293 | 120.0° | 120.0° |
C29 | C7 | N8 | C9 | 177.0° | 85.0° |
C29 | C7 | N8 | HN8 | 3.0° | 95.0° |
N8 | C7 | C29 | H291 | 55.5° | 60.0° |
N8 | C7 | C29 | H292 | 64.6° | 180.0° |
N8 | C7 | C29 | H293 | 175.4° | 60.0° |
C7 | N8 | C9 | HN8 | 180.0° | 180.0° |
C7 | N8 | C9 | O9 | 0.1° | 0.0° |
C7 | N8 | C9 | C10 | 169.0° | 180.0° |
H7 | C7 | C29 | H291 | 61.8° | 180.0° |
H7 | C7 | C29 | H292 | 178.2° | 60.0° |
H7 | C7 | C29 | H293 | 58.2° | 60.1° |
H7 | C7 | N8 | C9 | 60.1° | 35.0° |
H7 | C7 | N8 | HN8 | 119.9° | 144.9° |
H291 | C29 | H292 | H293 | 120.0° | 120.0° |
N8 | C9 | O9 | C10 | 168.8° | 179.9° |
N8 | C9 | C10 | C11 | 85.3° | 180.0° |
N8 | C9 | C10 | H101 | 154.7° | 60.0° |
N8 | C9 | C10 | H102 | 34.7° | 59.9° |
HN8 | N8 | C9 | O9 | 179.9° | 180.0° |
HN8 | N8 | C9 | C10 | 11.0° | 0.1° |
O9 | C9 | C10 | C11 | 105.5° | 0.0° |
O9 | C9 | C10 | H101 | 14.5° | 120.1° |
O9 | C9 | C10 | H102 | 134.5° | 120.0° |
C9 | C10 | C11 | H101 | 120.0° | 120.0° |
C9 | C10 | C11 | H102 | 120.0° | 120.0° |
C9 | C10 | H101 | H102 | 118.7° | 119.9° |
C9 | C10 | C11 | O11 | 164.2° | 65.0° |
C9 | C10 | C11 | C12 | 73.1° | 175.0° |
C9 | C10 | C11 | H11 | 44.1° | 55.0° |
C11 | C10 | H101 | H102 | 118.7° | 120.0° |
C10 | C11 | O11 | C12 | 123.2° | 120.0° |
C10 | C11 | O11 | H11 | 119.7° | 120.0° |
C10 | C11 | C12 | H11 | 119.5° | 120.0° |
C10 | C11 | O11 | H1 | 180.0° | 60.0° |
C10 | C11 | C12 | C13 | 157.0° | 180.0° |
C10 | C11 | C12 | N14 | 78.3° | 60.0° |
C10 | C11 | C12 | H12 | 41.7° | 60.0° |
H101 | C10 | C11 | O11 | 75.8° | 175.0° |
H101 | C10 | C11 | C12 | 47.0° | 55.0° |
H101 | C10 | C11 | H11 | 164.1° | 65.0° |
H102 | C10 | C11 | O11 | 44.1° | 55.0° |
H102 | C10 | C11 | C12 | 166.9° | 65.0° |
H102 | C10 | C11 | H11 | 76.0° | 175.0° |
O11 | C11 | C12 | H11 | 119.9° | 120.0° |
O11 | C11 | C12 | C13 | 82.4° | 60.0° |
O11 | C11 | C12 | N14 | 42.2° | 60.0° |
O11 | C11 | C12 | H12 | 162.2° | 180.0° |
C12 | C11 | O11 | H1 | 56.8° | 60.0° |
C11 | C12 | C13 | N14 | 124.0° | 120.0° |
C11 | C12 | C13 | H12 | 116.1° | 120.0° |
C11 | C12 | N14 | H12 | 116.7° | 120.0° |
C11 | C12 | C13 | F3 | 172.6° | 60.0° |
C11 | C12 | C13 | F2 | 53.0° | 180.0° |
C11 | C12 | C13 | F1 | 67.5° | 60.0° |
C11 | C12 | N14 | C15 | 133.4° | 155.0° |
C11 | C12 | N14 | H14 | 46.6° | 25.0° |
H11 | C11 | O11 | H1 | 60.3° | 180.0° |
H11 | C11 | C12 | C13 | 37.5° | 60.0° |
H11 | C11 | C12 | N14 | 162.2° | 180.0° |
H11 | C11 | C12 | H12 | 77.8° | 60.0° |
C13 | C12 | N14 | H12 | 115.9° | 120.0° |
C12 | C13 | F3 | F2 | 118.9° | 120.0° |
C12 | C13 | F3 | F1 | 122.0° | 120.1° |
C12 | C13 | F2 | F1 | 122.0° | 120.0° |
C13 | C12 | N14 | C15 | 99.2° | 85.0° |
C13 | C12 | N14 | H14 | 80.8° | 95.0° |
N14 | C12 | C13 | F3 | 63.3° | 180.0° |
N14 | C12 | C13 | F2 | 177.0° | 60.0° |
N14 | C12 | C13 | F1 | 56.5° | 60.0° |
C12 | N14 | C15 | H14 | 180.0° | 180.0° |
C12 | N14 | C15 | O15 | 2.4° | 5.0° |
C12 | N14 | C15 | C16 | 178.4° | 175.0° |
H12 | C12 | C13 | F3 | 56.5° | 60.0° |
H12 | C12 | C13 | F2 | 63.1° | 60.0° |
H12 | C12 | C13 | F1 | 176.4° | 180.0° |
H12 | C12 | N14 | C15 | 16.7° | 35.0° |
H12 | C12 | N14 | H14 | 163.3° | 145.0° |
F3 | C13 | F2 | F1 | 118.4° | 120.0° |
N14 | C15 | O15 | C16 | 175.8° | 180.0° |
N14 | C15 | C16 | C33 | 119.9° | 89.6° |
N14 | C15 | C16 | N17 | 116.0° | 150.4° |
N14 | C15 | C16 | H16 | 3.5° | 30.4° |
H14 | N14 | C15 | O15 | 177.6° | 175.0° |
H14 | N14 | C15 | C16 | 1.6° | 5.0° |
O15 | C15 | C16 | C33 | 64.2° | 90.4° |
O15 | C15 | C16 | N17 | 59.9° | 29.6° |
O15 | C15 | C16 | H16 | 179.4° | 149.6° |
C15 | C16 | C33 | N17 | 120.3° | 120.0° |
C15 | C16 | C33 | H16 | 120.5° | 120.0° |
C15 | C16 | N17 | H16 | 120.8° | 120.0° |
C15 | C16 | C33 | C35 | 177.9° | 63.0° |
C15 | C16 | C33 | C34 | 56.6° | 177.0° |
C15 | C16 | C33 | H33 | 60.5° | 56.9° |
C15 | C16 | N17 | C18 | 118.8° | 155.0° |
C15 | C16 | N17 | H17 | 61.2° | 24.9° |
C33 | C16 | N17 | H16 | 116.3° | 120.0° |
C16 | C33 | C35 | C34 | 126.0° | 120.0° |
C16 | C33 | C35 | H33 | 116.8° | 120.0° |
C16 | C33 | C34 | H33 | 116.7° | 120.1° |
C16 | C33 | C35 | H351 | 180.0° | 53.6° |
C16 | C33 | C35 | H352 | 60.0° | 173.6° |
C16 | C33 | C35 | H353 | 60.0° | 66.3° |
C16 | C33 | C34 | H341 | 180.0° | 60.0° |
C16 | C33 | C34 | H342 | 60.0° | 180.0° |
C16 | C33 | C34 | H343 | 60.0° | 60.0° |
C33 | C16 | N17 | C18 | 118.2° | 85.0° |
C33 | C16 | N17 | H17 | 61.8° | 95.1° |
N17 | C16 | C33 | C35 | 57.6° | 177.0° |
N17 | C16 | C33 | C34 | 176.9° | 57.0° |
N17 | C16 | C33 | H33 | 59.7° | 63.0° |
C16 | N17 | C18 | H17 | 180.0° | 179.9° |
C16 | N17 | C18 | O18 | 3.0° | 0.0° |
C16 | N17 | C18 | C19 | 163.3° | 179.9° |
H16 | C16 | C33 | C35 | 61.6° | 57.0° |
H16 | C16 | C33 | C34 | 63.9° | 63.0° |
H16 | C16 | C33 | H33 | 178.9° | 176.9° |
H16 | C16 | N17 | C18 | 1.9° | 35.0° |
H16 | C16 | N17 | H17 | 178.1° | 144.9° |
C35 | C33 | C34 | H33 | 117.5° | 119.9° |
C33 | C35 | H351 | H352 | 120.0° | 120.1° |
C33 | C35 | H351 | H353 | 120.0° | 120.0° |
C33 | C35 | H352 | H353 | 120.0° | 120.1° |
C35 | C33 | C34 | H341 | 54.2° | 180.0° |
C35 | C33 | C34 | H342 | 174.2° | 60.0° |
C35 | C33 | C34 | H343 | 65.8° | 60.0° |
C34 | C33 | C35 | H351 | 54.0° | 66.4° |
C34 | C33 | C35 | H352 | 66.0° | 53.6° |
C34 | C33 | C35 | H353 | 174.0° | 173.7° |
C33 | C34 | H341 | H342 | 120.0° | 120.0° |
C33 | C34 | H341 | H343 | 120.0° | 120.0° |
C33 | C34 | H342 | H343 | 120.0° | 120.0° |
H33 | C33 | C35 | H351 | 63.2° | 173.6° |
H33 | C33 | C35 | H352 | 176.8° | 66.4° |
H33 | C33 | C35 | H353 | 56.8° | 53.7° |
H33 | C33 | C34 | H341 | 63.3° | 60.0° |
H33 | C33 | C34 | H342 | 56.8° | 60.0° |
H33 | C33 | C34 | H343 | 176.7° | 180.0° |
H351 | C35 | H352 | H353 | 120.0° | 119.9° |
H341 | C34 | H342 | H343 | 120.0° | 120.1° |
N17 | C18 | O18 | C19 | 166.6° | 179.9° |
N17 | C18 | C19 | C36 | 107.9° | 60.0° |
N17 | C18 | C19 | N20 | 129.2° | 180.0° |
N17 | C18 | C19 | H19 | 8.2° | 60.1° |
H17 | N17 | C18 | O18 | 177.1° | 179.9° |
H17 | N17 | C18 | C19 | 16.7° | 0.0° |
O18 | C18 | C19 | C36 | 58.8° | 120.0° |
O18 | C18 | C19 | N20 | 64.1° | 0.1° |
O18 | C18 | C19 | H19 | 174.9° | 120.0° |
C18 | C19 | C36 | N20 | 118.7° | 120.0° |
C18 | C19 | C36 | H19 | 120.5° | 120.0° |
C18 | C19 | N20 | H19 | 120.8° | 120.0° |
C18 | C19 | C36 | C38 | 178.3° | 180.0° |
C18 | C19 | C36 | C37 | 57.0° | 60.0° |
C18 | C19 | C36 | H36 | 61.0° | 60.0° |
C18 | C19 | N20 | C21 | 95.2° | 155.0° |
C18 | C19 | N20 | H20 | 84.8° | 25.1° |
C36 | C19 | N20 | H19 | 116.1° | 120.0° |
C19 | C36 | C38 | C37 | 125.2° | 120.0° |
C19 | C36 | C38 | H36 | 116.8° | 120.0° |
C19 | C36 | C37 | H36 | 116.9° | 120.0° |
C19 | C36 | C38 | H381 | 180.0° | 180.0° |
C19 | C36 | C38 | H382 | 60.0° | 60.0° |
C19 | C36 | C38 | H383 | 60.0° | 60.0° |
C19 | C36 | C37 | H371 | 180.0° | 60.0° |
C19 | C36 | C37 | H372 | 60.0° | 179.9° |
C19 | C36 | C37 | H373 | 60.0° | 60.0° |
C36 | C19 | N20 | C21 | 141.6° | 85.0° |
C36 | C19 | N20 | H20 | 38.4° | 95.0° |
N20 | C19 | C36 | C38 | 59.6° | 60.0° |
N20 | C19 | C36 | C37 | 175.7° | 60.0° |
N20 | C19 | C36 | H36 | 57.8° | 180.0° |
C19 | N20 | C21 | H20 | 180.0° | 179.9° |
C19 | N20 | C21 | O21 | 5.7° | 0.1° |
C19 | N20 | C21 | C22 | 149.8° | 179.9° |
H19 | C19 | C36 | C38 | 61.2° | 60.0° |
H19 | C19 | C36 | C37 | 63.6° | 180.0° |
H19 | C19 | C36 | H36 | 178.5° | 60.0° |
H19 | C19 | N20 | C21 | 25.5° | 35.0° |
H19 | C19 | N20 | H20 | 154.5° | 145.0° |
C38 | C36 | C37 | H36 | 117.5° | 119.9° |
C36 | C38 | H381 | H382 | 120.0° | 120.0° |
C36 | C38 | H381 | H383 | 120.0° | 120.0° |
C36 | C38 | H382 | H383 | 120.0° | 119.9° |
C38 | C36 | C37 | H371 | 54.4° | 180.0° |
C38 | C36 | C37 | H372 | 174.4° | 59.9° |
C38 | C36 | C37 | H373 | 65.6° | 60.0° |
C37 | C36 | C38 | H381 | 54.8° | 60.0° |
C37 | C36 | C38 | H382 | 65.2° | 180.0° |
C37 | C36 | C38 | H383 | 174.8° | 60.1° |
C36 | C37 | H371 | H372 | 120.0° | 120.1° |
C36 | C37 | H371 | H373 | 120.0° | 119.9° |
C36 | C37 | H372 | H373 | 120.0° | 119.9° |
H36 | C36 | C38 | H381 | 63.2° | 60.0° |
H36 | C36 | C38 | H382 | 176.8° | 60.0° |
H36 | C36 | C38 | H383 | 56.8° | NaN° |
H36 | C36 | C37 | H371 | 63.1° | 60.1° |
H36 | C36 | C37 | H372 | 56.9° | 60.0° |
H36 | C36 | C37 | H373 | 176.9° | 180.0° |
H381 | C38 | H382 | H383 | 120.0° | 120.1° |
H371 | C37 | H372 | H373 | 120.0° | 120.1° |
N20 | C21 | O21 | C22 | 155.0° | 180.0° |
N20 | C21 | C22 | C23 | 108.4° | 179.9° |
N20 | C21 | C22 | H221 | 11.6° | 60.0° |
N20 | C21 | C22 | H222 | 131.6° | 60.0° |
H20 | N20 | C21 | O21 | 174.3° | 180.0° |
H20 | N20 | C21 | C22 | 30.2° | 0.0° |
O21 | C21 | C22 | C23 | 47.7° | 0.0° |
O21 | C21 | C22 | H221 | 167.7° | 120.0° |
O21 | C21 | C22 | H222 | 72.3° | 120.0° |
C21 | C22 | C23 | H221 | 120.0° | 119.9° |
C21 | C22 | C23 | H222 | 120.0° | 120.1° |
C21 | C22 | H221 | H222 | 117.8° | 120.0° |
C21 | C22 | C23 | C39 | 169.7° | 64.9° |
C21 | C22 | C23 | C24 | 65.5° | 175.0° |
C21 | C22 | C23 | H23 | 51.1° | 55.1° |
C23 | C22 | H221 | H222 | 117.8° | 120.0° |
C22 | C23 | C39 | C24 | 125.0° | 120.0° |
C22 | C23 | C39 | H23 | 118.3° | 120.0° |
C22 | C23 | C24 | H23 | 118.1° | 119.9° |
C22 | C23 | C39 | H391 | 180.0° | 179.9° |
C22 | C23 | C39 | H392 | 60.0° | 60.0° |
C22 | C23 | C39 | H393 | 60.0° | 60.0° |
C22 | C23 | C24 | H241 | 180.0° | 60.0° |
C22 | C23 | C24 | H242 | 60.0° | 180.0° |
C22 | C23 | C24 | H243 | 60.0° | 60.1° |
H221 | C22 | C23 | C39 | 70.3° | 55.0° |
H221 | C22 | C23 | C24 | 54.4° | 65.0° |
H221 | C22 | C23 | H23 | 171.0° | 175.0° |
H222 | C22 | C23 | C39 | 49.7° | 175.0° |
H222 | C22 | C23 | C24 | 174.4° | 54.9° |
H222 | C22 | C23 | H23 | 69.0° | 65.0° |
C39 | C23 | C24 | H23 | 118.4° | 120.0° |
C23 | C39 | H391 | H392 | 120.0° | 120.0° |
C23 | C39 | H391 | H393 | 120.0° | 120.0° |
C23 | C39 | H392 | H393 | 120.0° | 120.0° |
C39 | C23 | C24 | H241 | 56.5° | 179.9° |
C39 | C23 | C24 | H242 | 176.5° | 60.0° |
C39 | C23 | C24 | H243 | 63.5° | 60.0° |
C24 | C23 | C39 | H391 | 54.9° | 60.0° |
C24 | C23 | C39 | H392 | 65.0° | 180.0° |
C24 | C23 | C39 | H393 | 175.0° | 60.0° |
C23 | C24 | H241 | H242 | 120.0° | 119.9° |
C23 | C24 | H241 | H243 | 120.0° | 120.0° |
C23 | C24 | H242 | H243 | 120.0° | 120.0° |
H23 | C23 | C39 | H391 | 61.7° | 59.9° |
H23 | C23 | C39 | H392 | 178.3° | 60.0° |
H23 | C23 | C39 | H393 | 58.3° | 180.0° |
H23 | C23 | C24 | H241 | 61.9° | 59.9° |
H23 | C23 | C24 | H242 | 58.0° | 60.0° |
H23 | C23 | C24 | H243 | 178.1° | 180.0° |
H391 | C39 | H392 | H393 | 120.0° | 120.0° |
H241 | C24 | H242 | H243 | 120.0° | 120.0° |