PRD_000640
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 | 1.33Å | |
| C25 | C4 | sing | 1.53Å | 1.54Å | |
| C4 | C3 | sing | 1.53Å | 1.54Å | |
| C4 | N5 | sing | 1.47Å | 1.45Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | O3 | sing | 1.43Å | 1.44Å | |
| 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 | sing | 1.34Å | 1.26Å | |
| C1 | O1 | doub | 1.21Å | 1.26Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| 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 | 1.54Å | |
| C7 | C29 | sing | 1.53Å | 1.53Å | |
| C7 | N8 | sing | 1.47Å | 1.46Å | |
| 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 | 1.53Å | |
| 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 | 1.54Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| O11 | H1 | sing | 0.97Å | 0.95Å | |
| C12 | C13 | sing | 1.53Å | 1.55Å | |
| C12 | N14 | sing | 1.46Å | 1.46Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | F3 | sing | 1.40Å | 1.32Å | |
| C13 | F2 | sing | 1.40Å | 1.33Å | |
| C13 | F1 | sing | 1.40Å | 1.33Å | |
| N14 | C15 | sing | 1.35Å | 1.46Å | |
| 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 | 1.52Å | |
| C33 | C34 | sing | 1.53Å | 1.52Å | |
| 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 | 1.23Å | |
| 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 | 1.54Å | |
| 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 | 1.24Å | |
| C21 | C22 | sing | 1.51Å | 1.53Å | |
| 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 | 108.1° | 109.5° |
| F6 | C25 | F5 | 109.6° | 109.4° |
| F6 | C25 | C4 | 107.8° | 109.5° |
| F4 | C25 | F5 | 107.6° | 109.4° |
| F4 | C25 | C4 | 111.6° | 109.5° |
| F5 | C25 | C4 | 112.0° | 109.5° |
| C25 | C4 | C3 | 113.0° | 109.5° |
| C25 | C4 | N5 | 107.5° | 109.5° |
| C25 | C4 | H4 | 108.9° | 109.5° |
| C3 | C4 | N5 | 110.9° | 109.5° |
| C3 | C4 | H4 | 105.4° | 109.4° |
| C4 | C3 | O3 | 111.1° | 109.5° |
| C4 | C3 | C2 | 113.4° | 109.5° |
| C4 | C3 | H3 | 106.6° | 109.5° |
| N5 | C4 | H4 | 111.1° | 109.5° |
| C4 | N5 | C6 | 125.3° | 120.0° |
| C4 | N5 | HN5 | 117.3° | 120.0° |
| O3 | C3 | C2 | 112.3° | 109.4° |
| O3 | C3 | H3 | 107.8° | 109.5° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C2 | C3 | H3 | 105.2° | 109.5° |
| C3 | C2 | C1 | 113.7° | 109.4° |
| C3 | C2 | H21 | 108.1° | 109.5° |
| C3 | C2 | H22 | 108.1° | 109.5° |
| C1 | C2 | H21 | 108.1° | 109.5° |
| C1 | C2 | H22 | 108.1° | 109.5° |
| C2 | C1 | O2 | 118.2° | 120.0° |
| C2 | C1 | O1 | 119.6° | 120.0° |
| H21 | C2 | H22 | 110.8° | 109.5° |
| O2 | C1 | O1 | 122.2° | 120.0° |
| C1 | O2 | HO2 | 109.5° | 117.0° |
| C6 | N5 | HN5 | 117.3° | 120.0° |
| N5 | C6 | O6 | 120.4° | 120.0° |
| N5 | C6 | C7 | 117.1° | 120.0° |
| O6 | C6 | C7 | 122.5° | 120.0° |
| C6 | C7 | C29 | 112.9° | 109.5° |
| C6 | C7 | N8 | 113.1° | 109.5° |
| C6 | C7 | H7 | 104.9° | 109.5° |
| C29 | C7 | N8 | 111.1° | 109.4° |
| C29 | C7 | H7 | 107.2° | 109.4° |
| C7 | C29 | H291 | 109.5° | 109.5° |
| C7 | C29 | H292 | 109.4° | 109.5° |
| C7 | C29 | H293 | 109.5° | 109.5° |
| N8 | C7 | H7 | 107.0° | 109.5° |
| C7 | N8 | C9 | 123.8° | 120.0° |
| C7 | N8 | HN8 | 118.1° | 120.0° |
| H291 | C29 | H292 | 109.5° | 109.5° |
| H291 | C29 | H293 | 109.5° | 109.4° |
| H292 | C29 | H293 | 109.5° | 109.5° |
| C9 | N8 | HN8 | 118.1° | 120.0° |
| N8 | C9 | O9 | 121.6° | 120.1° |
| N8 | C9 | C10 | 118.9° | 120.0° |
| O9 | C9 | C10 | 119.0° | 120.0° |
| C9 | C10 | C11 | 111.9° | 109.5° |
| C9 | C10 | H101 | 108.7° | 109.5° |
| C9 | C10 | H102 | 108.6° | 109.5° |
| C11 | C10 | H101 | 108.7° | 109.5° |
| C11 | C10 | H102 | 108.7° | 109.5° |
| C10 | C11 | O11 | 110.1° | 109.5° |
| C10 | C11 | C12 | 112.9° | 109.5° |
| C10 | C11 | H11 | 106.4° | 109.4° |
| H101 | C10 | H102 | 110.3° | 109.4° |
| O11 | C11 | C12 | 108.7° | 109.5° |
| O11 | C11 | H11 | 110.8° | 109.5° |
| C11 | O11 | H1 | 109.5° | 114.0° |
| C12 | C11 | H11 | 107.9° | 109.5° |
| C11 | C12 | C13 | 114.1° | 109.5° |
| C11 | C12 | N14 | 110.2° | 109.5° |
| C11 | C12 | H12 | 107.1° | 109.5° |
| C13 | C12 | N14 | 113.3° | 109.5° |
| C13 | C12 | H12 | 103.6° | 109.4° |
| C12 | C13 | F3 | 110.3° | 109.5° |
| C12 | C13 | F2 | 109.2° | 109.5° |
| C12 | C13 | F1 | 112.9° | 109.4° |
| N14 | C12 | H12 | 108.0° | 109.5° |
| C12 | N14 | C15 | 120.3° | 120.0° |
| C12 | N14 | H14 | 119.8° | 120.0° |
| F3 | C13 | F2 | 108.3° | 109.5° |
| F3 | C13 | F1 | 106.6° | 109.5° |
| F2 | C13 | F1 | 109.4° | 109.5° |
| C15 | N14 | H14 | 119.9° | 120.0° |
| N14 | C15 | O15 | 120.5° | 120.0° |
| N14 | C15 | C16 | 119.0° | 120.0° |
| O15 | C15 | C16 | 119.7° | 120.0° |
| C15 | C16 | C33 | 113.3° | 109.5° |
| C15 | C16 | N17 | 105.8° | 109.5° |
| C15 | C16 | H16 | 111.2° | 109.5° |
| C33 | C16 | N17 | 114.1° | 109.4° |
| C33 | C16 | H16 | 102.3° | 109.4° |
| C16 | C33 | C35 | 112.8° | 109.5° |
| C16 | C33 | C34 | 112.1° | 109.5° |
| C16 | C33 | H33 | 104.8° | 109.4° |
| N17 | C16 | H16 | 110.3° | 109.5° |
| C16 | N17 | C18 | 122.0° | 120.0° |
| C16 | N17 | H17 | 119.0° | 120.0° |
| C35 | C33 | C34 | 108.3° | 109.5° |
| C35 | C33 | H33 | 109.0° | 109.5° |
| C33 | C35 | H351 | 109.5° | 109.5° |
| C33 | C35 | H352 | 109.5° | 109.5° |
| C33 | C35 | H353 | 109.4° | 109.5° |
| C34 | C33 | H33 | 109.7° | 109.4° |
| C33 | C34 | H341 | 109.5° | 109.5° |
| C33 | C34 | H342 | 109.4° | 109.4° |
| C33 | C34 | H343 | 109.4° | 109.4° |
| H351 | C35 | H352 | 109.5° | 109.4° |
| H351 | C35 | H353 | 109.5° | 109.5° |
| H352 | C35 | H353 | 109.5° | 109.5° |
| H341 | C34 | H342 | 109.5° | 109.5° |
| H341 | C34 | H343 | 109.5° | 109.5° |
| H342 | C34 | H343 | 109.5° | 109.5° |
| C18 | N17 | H17 | 119.0° | 120.0° |
| N17 | C18 | O18 | 119.5° | 120.0° |
| N17 | C18 | C19 | 118.8° | 120.0° |
| O18 | C18 | C19 | 120.7° | 120.0° |
| C18 | C19 | C36 | 114.3° | 109.5° |
| C18 | C19 | N20 | 107.4° | 109.5° |
| C18 | C19 | H19 | 108.8° | 109.5° |
| C36 | C19 | N20 | 112.7° | 109.5° |
| C36 | C19 | H19 | 103.1° | 109.4° |
| C19 | C36 | C38 | 113.9° | 109.4° |
| C19 | C36 | C37 | 110.6° | 109.4° |
| C19 | C36 | H36 | 105.9° | 109.5° |
| N20 | C19 | H19 | 110.5° | 109.5° |
| C19 | N20 | C21 | 120.6° | 120.0° |
| C19 | N20 | H20 | 119.7° | 120.0° |
| C38 | C36 | C37 | 110.6° | 109.5° |
| C38 | C36 | H36 | 106.0° | 109.5° |
| C36 | C38 | H381 | 109.5° | 109.5° |
| C36 | C38 | H382 | 109.5° | 109.4° |
| C36 | C38 | H383 | 109.5° | 109.5° |
| C37 | C36 | H36 | 109.6° | 109.5° |
| C36 | C37 | H371 | 109.5° | 109.5° |
| C36 | C37 | H372 | 109.5° | 109.5° |
| C36 | C37 | H373 | 109.5° | 109.5° |
| H381 | C38 | H382 | 109.5° | 109.5° |
| H381 | C38 | H383 | 109.4° | 109.5° |
| H382 | C38 | H383 | 109.5° | 109.5° |
| H371 | C37 | H372 | 109.4° | 109.4° |
| H371 | C37 | H373 | 109.5° | 109.5° |
| H372 | C37 | H373 | 109.5° | 109.4° |
| C21 | N20 | H20 | 119.7° | 120.0° |
| N20 | C21 | O21 | 121.0° | 120.0° |
| N20 | C21 | C22 | 118.2° | 120.0° |
| O21 | C21 | C22 | 120.7° | 120.0° |
| C21 | C22 | C23 | 112.0° | 109.5° |
| C21 | C22 | H221 | 108.6° | 109.5° |
| C21 | C22 | H222 | 108.6° | 109.5° |
| C23 | C22 | H221 | 108.6° | 109.5° |
| C23 | C22 | H222 | 108.6° | 109.4° |
| C22 | C23 | C39 | 110.4° | 109.4° |
| C22 | C23 | C24 | 113.1° | 109.5° |
| C22 | C23 | H23 | 107.4° | 109.5° |
| H221 | C22 | H222 | 110.3° | 109.5° |
| C39 | C23 | C24 | 112.6° | 109.5° |
| C39 | C23 | H23 | 107.9° | 109.5° |
| C23 | C39 | H391 | 109.5° | 109.4° |
| C23 | C39 | H392 | 109.4° | 109.5° |
| C23 | C39 | H393 | 109.5° | 109.5° |
| C24 | C23 | H23 | 105.0° | 109.5° |
| C23 | C24 | H241 | 109.5° | 109.5° |
| C23 | C24 | H242 | 109.5° | 109.4° |
| C23 | C24 | H243 | 109.5° | 109.4° |
| H391 | C39 | H392 | 109.4° | 109.4° |
| H391 | C39 | H393 | 109.4° | 109.5° |
| H392 | C39 | H393 | 109.5° | 109.5° |
| H241 | C24 | H242 | 109.5° | 109.5° |
| H241 | C24 | H243 | 109.5° | 109.5° |
| H242 | C24 | H243 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F6 | C25 | F4 | F5 | 118.3° | 120.0° |
| F6 | C25 | F4 | C4 | 118.4° | 120.0° |
| F6 | C25 | F5 | C4 | 119.6° | 120.0° |
| F6 | C25 | C4 | C3 | 154.7° | 60.0° |
| F6 | C25 | C4 | N5 | 82.6° | 180.0° |
| F6 | C25 | C4 | H4 | 37.9° | 60.0° |
| F4 | C25 | F5 | C4 | 123.1° | 120.0° |
| F4 | C25 | C4 | C3 | 86.8° | 60.0° |
| F4 | C25 | C4 | N5 | 36.0° | 60.0° |
| F4 | C25 | C4 | H4 | 156.5° | 180.0° |
| F5 | C25 | C4 | C3 | 34.0° | 180.0° |
| F5 | C25 | C4 | N5 | 156.7° | 60.0° |
| F5 | C25 | C4 | H4 | 82.8° | 60.0° |
| C25 | C4 | C3 | N5 | 120.8° | 120.0° |
| C25 | C4 | C3 | H4 | 118.9° | 120.0° |
| C25 | C4 | N5 | H4 | 119.1° | 120.1° |
| C25 | C4 | C3 | O3 | 42.1° | 60.0° |
| C25 | C4 | C3 | C2 | 169.7° | 180.0° |
| C25 | C4 | C3 | H3 | 75.1° | 60.0° |
| C25 | C4 | N5 | C6 | 101.2° | 85.0° |
| C25 | C4 | N5 | HN5 | 78.8° | 95.0° |
| C3 | C4 | N5 | H4 | 116.9° | 120.0° |
| C4 | C3 | O3 | C2 | 128.2° | 120.0° |
| C4 | C3 | O3 | H3 | 116.5° | 120.0° |
| C4 | C3 | C2 | H3 | 116.1° | 120.0° |
| C4 | C3 | O3 | HO3 | 129.1° | 60.0° |
| C4 | C3 | C2 | C1 | 100.5° | 175.0° |
| C4 | C3 | C2 | H21 | 19.5° | 65.0° |
| C4 | C3 | C2 | H22 | 139.5° | 55.0° |
| C3 | C4 | N5 | C6 | 134.8° | 155.0° |
| C3 | C4 | N5 | HN5 | 45.2° | 25.0° |
| N5 | C4 | C3 | O3 | 78.7° | 60.0° |
| N5 | C4 | C3 | C2 | 48.9° | 60.0° |
| N5 | C4 | C3 | H3 | 164.1° | 180.0° |
| C4 | N5 | C6 | HN5 | 180.0° | 180.0° |
| C4 | N5 | C6 | O6 | 3.7° | 0.0° |
| C4 | N5 | C6 | C7 | 176.5° | 180.0° |
| H4 | C4 | C3 | O3 | 160.9° | 179.9° |
| H4 | C4 | C3 | C2 | 71.5° | 60.0° |
| H4 | C4 | C3 | H3 | 43.8° | 60.0° |
| H4 | C4 | N5 | C6 | 17.9° | 35.0° |
| H4 | C4 | N5 | HN5 | 162.1° | 144.9° |
| O3 | C3 | C2 | H3 | 117.0° | 120.0° |
| O3 | C3 | C2 | C1 | 26.5° | 65.0° |
| O3 | C3 | C2 | H21 | 146.4° | 55.0° |
| O3 | C3 | C2 | H22 | 93.6° | 175.0° |
| C2 | C3 | O3 | HO3 | 1.0° | 60.0° |
| C3 | C2 | C1 | H21 | 120.0° | 120.0° |
| C3 | C2 | C1 | H22 | 120.0° | 120.0° |
| C3 | C2 | H21 | H22 | 118.3° | 120.0° |
| C3 | C2 | C1 | O2 | 101.4° | 180.0° |
| C3 | C2 | C1 | O1 | 79.0° | 0.0° |
| H3 | C3 | O3 | HO3 | 114.4° | 180.0° |
| H3 | C3 | C2 | C1 | 143.4° | 55.0° |
| H3 | C3 | C2 | H21 | 96.6° | 175.0° |
| H3 | C3 | C2 | H22 | 23.4° | 65.0° |
| C1 | C2 | H21 | H22 | 118.3° | 120.0° |
| C2 | C1 | O2 | O1 | 179.6° | 180.0° |
| C2 | C1 | O2 | HO2 | 179.6° | 180.0° |
| H21 | C2 | C1 | O2 | 18.6° | 60.0° |
| H21 | C2 | C1 | O1 | 161.1° | 120.0° |
| H22 | C2 | C1 | O2 | 138.6° | 60.0° |
| H22 | C2 | C1 | O1 | 41.0° | 120.0° |
| O1 | C1 | O2 | HO2 | 0.0° | 0.0° |
| N5 | C6 | O6 | C7 | 179.9° | 180.0° |
| N5 | C6 | C7 | C29 | 80.6° | 60.0° |
| N5 | C6 | C7 | N8 | 152.1° | 180.0° |
| N5 | C6 | C7 | H7 | 35.8° | 59.9° |
| HN5 | N5 | C6 | O6 | 176.3° | 180.0° |
| HN5 | N5 | C6 | C7 | 3.5° | 0.0° |
| O6 | C6 | C7 | C29 | 99.2° | 120.0° |
| O6 | C6 | C7 | N8 | 28.1° | 0.0° |
| O6 | C6 | C7 | H7 | 144.4° | 120.0° |
| C6 | C7 | C29 | N8 | 128.3° | 120.0° |
| C6 | C7 | C29 | H7 | 115.1° | 120.0° |
| C6 | C7 | N8 | H7 | 115.1° | 120.1° |
| C6 | C7 | C29 | H291 | 180.0° | 180.0° |
| C6 | C7 | C29 | H292 | 60.0° | 60.0° |
| C6 | C7 | C29 | H293 | 60.0° | 60.0° |
| C6 | C7 | N8 | C9 | 77.8° | 155.0° |
| C6 | C7 | N8 | HN8 | 102.2° | 25.0° |
| C29 | C7 | N8 | H7 | 116.7° | 119.9° |
| C7 | C29 | H291 | H292 | 120.0° | 120.0° |
| C7 | C29 | H291 | H293 | 120.0° | 120.0° |
| C7 | C29 | H292 | H293 | 120.0° | 120.0° |
| C29 | C7 | N8 | C9 | 153.9° | 85.0° |
| C29 | C7 | N8 | HN8 | 26.1° | 95.0° |
| N8 | C7 | C29 | H291 | 51.6° | 60.0° |
| N8 | C7 | C29 | H292 | 68.3° | 60.0° |
| N8 | C7 | C29 | H293 | 171.7° | 180.0° |
| C7 | N8 | C9 | HN8 | 180.0° | 180.0° |
| C7 | N8 | C9 | O9 | 0.6° | 0.0° |
| C7 | N8 | C9 | C10 | 172.3° | 180.0° |
| H7 | C7 | C29 | H291 | 64.9° | 59.9° |
| H7 | C7 | C29 | H292 | 175.1° | 180.0° |
| H7 | C7 | C29 | H293 | 55.1° | 60.0° |
| H7 | C7 | N8 | C9 | 37.3° | 34.9° |
| H7 | C7 | N8 | HN8 | 142.7° | 145.1° |
| H291 | C29 | H292 | H293 | 120.0° | 120.0° |
| N8 | C9 | O9 | C10 | 171.8° | 180.0° |
| N8 | C9 | C10 | C11 | 102.7° | 180.0° |
| N8 | C9 | C10 | H101 | 137.3° | 60.0° |
| N8 | C9 | C10 | H102 | 17.2° | 60.0° |
| HN8 | N8 | C9 | O9 | 179.4° | 180.0° |
| HN8 | N8 | C9 | C10 | 7.7° | 0.0° |
| O9 | C9 | C10 | C11 | 85.3° | 0.0° |
| O9 | C9 | C10 | H101 | 34.7° | 120.0° |
| O9 | C9 | C10 | H102 | 154.8° | 120.0° |
| C9 | C10 | C11 | H101 | 120.0° | 120.0° |
| C9 | C10 | C11 | H102 | 120.0° | 120.0° |
| C9 | C10 | H101 | H102 | 119.0° | 120.0° |
| C9 | C10 | C11 | O11 | 162.0° | 65.0° |
| C9 | C10 | C11 | C12 | 76.2° | 175.0° |
| C9 | C10 | C11 | H11 | 41.9° | 55.0° |
| C11 | C10 | H101 | H102 | 119.0° | 120.0° |
| C10 | C11 | O11 | C12 | 124.2° | 120.0° |
| C10 | C11 | O11 | H11 | 117.4° | 120.0° |
| C10 | C11 | C12 | H11 | 117.2° | 120.0° |
| C10 | C11 | O11 | H1 | 180.0° | 60.0° |
| C10 | C11 | C12 | C13 | 156.4° | 180.0° |
| C10 | C11 | C12 | N14 | 74.8° | 60.0° |
| C10 | C11 | C12 | H12 | 42.4° | 60.0° |
| H101 | C10 | C11 | O11 | 78.0° | 175.0° |
| H101 | C10 | C11 | C12 | 43.8° | 55.0° |
| H101 | C10 | C11 | H11 | 161.9° | 65.0° |
| H102 | C10 | C11 | O11 | 42.1° | 55.0° |
| H102 | C10 | C11 | C12 | 163.8° | 65.0° |
| H102 | C10 | C11 | H11 | 78.1° | 175.0° |
| O11 | C11 | C12 | H11 | 120.2° | 120.0° |
| O11 | C11 | C12 | C13 | 81.0° | 60.0° |
| O11 | C11 | C12 | N14 | 47.7° | 60.0° |
| O11 | C11 | C12 | H12 | 165.0° | 180.0° |
| C12 | C11 | O11 | H1 | 55.8° | 60.0° |
| C11 | C12 | C13 | N14 | 127.2° | 120.0° |
| C11 | C12 | C13 | H12 | 116.0° | 120.0° |
| C11 | C12 | N14 | H12 | 116.7° | 120.1° |
| C11 | C12 | C13 | F3 | 161.4° | 60.0° |
| C11 | C12 | C13 | F2 | 42.4° | 180.0° |
| C11 | C12 | C13 | F1 | 79.5° | 60.0° |
| C11 | C12 | N14 | C15 | 130.5° | 155.0° |
| C11 | C12 | N14 | H14 | 49.5° | 25.0° |
| H11 | C11 | O11 | H1 | 62.6° | 180.0° |
| H11 | C11 | C12 | C13 | 39.2° | 60.0° |
| H11 | C11 | C12 | N14 | 167.9° | 180.0° |
| H11 | C11 | C12 | H12 | 74.8° | 59.9° |
| C13 | C12 | N14 | H12 | 114.1° | 119.9° |
| C12 | C13 | F3 | F2 | 119.5° | 120.0° |
| C12 | C13 | F3 | F1 | 122.9° | 120.0° |
| C12 | C13 | F2 | F1 | 124.0° | 120.0° |
| C13 | C12 | N14 | C15 | 100.3° | 85.0° |
| C13 | C12 | N14 | H14 | 79.7° | 95.0° |
| N14 | C12 | C13 | F3 | 71.4° | 180.0° |
| N14 | C12 | C13 | F2 | 169.6° | 60.0° |
| N14 | C12 | C13 | F1 | 47.7° | 60.0° |
| C12 | N14 | C15 | H14 | 180.0° | 180.0° |
| C12 | N14 | C15 | O15 | 1.0° | 5.4° |
| C12 | N14 | C15 | C16 | 170.3° | 174.6° |
| H12 | C12 | C13 | F3 | 45.3° | 60.0° |
| H12 | C12 | C13 | F2 | 73.6° | 60.0° |
| H12 | C12 | C13 | F1 | 164.5° | 180.0° |
| H12 | C12 | N14 | C15 | 13.9° | 35.0° |
| H12 | C12 | N14 | H14 | 166.1° | 145.1° |
| F3 | C13 | F2 | F1 | 115.9° | 120.0° |
| N14 | C15 | O15 | C16 | 169.2° | 180.0° |
| N14 | C15 | C16 | C33 | 132.8° | 84.2° |
| N14 | C15 | C16 | N17 | 101.6° | 155.8° |
| N14 | C15 | C16 | H16 | 18.2° | 35.7° |
| H14 | N14 | C15 | O15 | 179.0° | 174.6° |
| H14 | N14 | C15 | C16 | 9.7° | 5.4° |
| O15 | C15 | C16 | C33 | 57.9° | 95.8° |
| O15 | C15 | C16 | N17 | 67.8° | 24.2° |
| O15 | C15 | C16 | H16 | 172.5° | 144.3° |
| C15 | C16 | C33 | N17 | 121.1° | 120.0° |
| C15 | C16 | C33 | H16 | 119.7° | 120.0° |
| C15 | C16 | N17 | H16 | 120.3° | 120.0° |
| C15 | C16 | C33 | C35 | 172.7° | 64.9° |
| C15 | C16 | C33 | C34 | 50.2° | 175.1° |
| C15 | C16 | C33 | H33 | 68.8° | 55.1° |
| C15 | C16 | N17 | C18 | 125.8° | 154.9° |
| C15 | C16 | N17 | H17 | 54.2° | 24.9° |
| C33 | C16 | N17 | H16 | 114.5° | 119.9° |
| C16 | C33 | C35 | C34 | 124.7° | 120.0° |
| C16 | C33 | C35 | H33 | 116.0° | 120.0° |
| C16 | C33 | C34 | H33 | 116.1° | 119.9° |
| C16 | C33 | C35 | H351 | 180.0° | 53.7° |
| C16 | C33 | C35 | H352 | 60.0° | 173.6° |
| C16 | C33 | C35 | H353 | 60.0° | 66.4° |
| C16 | C33 | C34 | H341 | 180.0° | 60.0° |
| C16 | C33 | C34 | H342 | 60.0° | 180.0° |
| C16 | C33 | C34 | H343 | 60.0° | 60.1° |
| C33 | C16 | N17 | C18 | 109.0° | 85.0° |
| C33 | C16 | N17 | H17 | 71.0° | 95.1° |
| N17 | C16 | C33 | C35 | 66.1° | 175.1° |
| N17 | C16 | C33 | C34 | 171.3° | 55.0° |
| N17 | C16 | C33 | H33 | 52.3° | 64.9° |
| C16 | N17 | C18 | H17 | 180.0° | 179.9° |
| C16 | N17 | C18 | O18 | 2.5° | 4.9° |
| C16 | N17 | C18 | C19 | 171.4° | 175.0° |
| H16 | C16 | C33 | C35 | 53.0° | 55.1° |
| H16 | C16 | C33 | C34 | 69.6° | 65.0° |
| H16 | C16 | C33 | H33 | 171.4° | 175.1° |
| H16 | C16 | N17 | C18 | 5.4° | 34.9° |
| H16 | C16 | N17 | H17 | 174.6° | 145.0° |
| C35 | C33 | C34 | H33 | 118.8° | 120.0° |
| C33 | C35 | H351 | H352 | 120.0° | 119.9° |
| C33 | C35 | H351 | H353 | 120.0° | 120.1° |
| C33 | C35 | H352 | H353 | 120.0° | 120.1° |
| C35 | C33 | C34 | H341 | 54.9° | 180.0° |
| C35 | C33 | C34 | H342 | 174.9° | 60.0° |
| C35 | C33 | C34 | H343 | 65.1° | 60.0° |
| C34 | C33 | C35 | H351 | 55.3° | 66.4° |
| C34 | C33 | C35 | H352 | 64.7° | 53.5° |
| C34 | C33 | C35 | H353 | 175.3° | 173.6° |
| C33 | C34 | H341 | H342 | 120.0° | 120.0° |
| C33 | C34 | H341 | H343 | 120.0° | 120.0° |
| C33 | C34 | H342 | H343 | 119.9° | 119.9° |
| H33 | C33 | C35 | H351 | 64.0° | 173.6° |
| H33 | C33 | C35 | H352 | 176.0° | 66.5° |
| H33 | C33 | C35 | H353 | 56.0° | 53.6° |
| H33 | C33 | C34 | H341 | 63.9° | 60.0° |
| H33 | C33 | C34 | H342 | 56.1° | 60.1° |
| H33 | C33 | C34 | H343 | 176.1° | 180.0° |
| H351 | C35 | H352 | H353 | 120.0° | 120.0° |
| H341 | C34 | H342 | H343 | 120.1° | 120.1° |
| N17 | C18 | O18 | C19 | 168.7° | 179.9° |
| N17 | C18 | C19 | C36 | 125.3° | 87.7° |
| N17 | C18 | C19 | N20 | 108.9° | 152.3° |
| N17 | C18 | C19 | H19 | 10.8° | 32.2° |
| H17 | N17 | C18 | O18 | 177.5° | 175.0° |
| H17 | N17 | C18 | C19 | 8.6° | 5.1° |
| O18 | C18 | C19 | C36 | 65.9° | 92.3° |
| O18 | C18 | C19 | N20 | 59.9° | 27.7° |
| O18 | C18 | C19 | H19 | 179.5° | 147.7° |
| C18 | C19 | C36 | N20 | 123.0° | 120.0° |
| C18 | C19 | C36 | H19 | 117.9° | 120.0° |
| C18 | C19 | N20 | H19 | 118.5° | 120.0° |
| C18 | C19 | C36 | C38 | 137.6° | 63.9° |
| C18 | C19 | C36 | C37 | 97.1° | 176.1° |
| C18 | C19 | C36 | H36 | 21.6° | 56.0° |
| C18 | C19 | N20 | C21 | 114.0° | 155.0° |
| C18 | C19 | N20 | H20 | 66.0° | 25.0° |
| C36 | C19 | N20 | H19 | 114.7° | 120.0° |
| C19 | C36 | C38 | C37 | 125.3° | 119.9° |
| C19 | C36 | C38 | H36 | 116.0° | 120.0° |
| C19 | C36 | C37 | H36 | 116.4° | 120.0° |
| C19 | C36 | C38 | H381 | 180.0° | 60.4° |
| C19 | C36 | C38 | H382 | 60.0° | 179.6° |
| C19 | C36 | C38 | H383 | 60.0° | 59.7° |
| C19 | C36 | C37 | H371 | 180.0° | 60.1° |
| C19 | C36 | C37 | H372 | 60.0° | 180.0° |
| C19 | C36 | C37 | H373 | 60.0° | 60.0° |
| C36 | C19 | N20 | C21 | 119.3° | 85.0° |
| C36 | C19 | N20 | H20 | 60.7° | 95.1° |
| N20 | C19 | C36 | C38 | 14.6° | 176.0° |
| N20 | C19 | C36 | C37 | 139.9° | 56.1° |
| N20 | C19 | C36 | H36 | 101.4° | 64.0° |
| C19 | N20 | C21 | H20 | 180.0° | 179.9° |
| C19 | N20 | C21 | O21 | 2.2° | 0.1° |
| C19 | N20 | C21 | C22 | 177.7° | 180.0° |
| H19 | C19 | C36 | C38 | 104.5° | 56.0° |
| H19 | C19 | C36 | C37 | 20.8° | 63.9° |
| H19 | C19 | C36 | H36 | 139.4° | 176.0° |
| H19 | C19 | N20 | C21 | 4.5° | 34.9° |
| H19 | C19 | N20 | H20 | 175.5° | 145.0° |
| C38 | C36 | C37 | H36 | 116.5° | 120.0° |
| C36 | C38 | H381 | H382 | 120.0° | 119.9° |
| C36 | C38 | H381 | H383 | 120.0° | 120.0° |
| C36 | C38 | H382 | H383 | 120.0° | 120.0° |
| C38 | C36 | C37 | H371 | 52.9° | 180.0° |
| C38 | C36 | C37 | H372 | 172.9° | 60.1° |
| C38 | C36 | C37 | H373 | 67.1° | 59.9° |
| C37 | C36 | C38 | H381 | 54.7° | 59.6° |
| C37 | C36 | C38 | H382 | 65.3° | 60.4° |
| C37 | C36 | C38 | H383 | 174.7° | 179.6° |
| C36 | C37 | H371 | H372 | 120.0° | 120.0° |
| C36 | C37 | H371 | H373 | 120.0° | 120.1° |
| C36 | C37 | H372 | H373 | 120.0° | 120.0° |
| H36 | C36 | C38 | H381 | 64.0° | 179.6° |
| H36 | C36 | C38 | H382 | 176.0° | 59.6° |
| H36 | C36 | C38 | H383 | 56.0° | 60.3° |
| H36 | C36 | C37 | H371 | 63.6° | 60.0° |
| H36 | C36 | C37 | H372 | 56.4° | 60.0° |
| H36 | C36 | C37 | H373 | 176.4° | 179.9° |
| H381 | C38 | H382 | H383 | 119.9° | 120.1° |
| H371 | C37 | H372 | H373 | 120.0° | 120.0° |
| N20 | C21 | O21 | C22 | 175.5° | 179.9° |
| N20 | C21 | C22 | C23 | 80.6° | 180.0° |
| N20 | C21 | C22 | H221 | 39.4° | 60.0° |
| N20 | C21 | C22 | H222 | 159.4° | 60.0° |
| H20 | N20 | C21 | O21 | 177.8° | 180.0° |
| H20 | N20 | C21 | C22 | 2.2° | 0.1° |
| O21 | C21 | C22 | C23 | 103.8° | 0.1° |
| O21 | C21 | C22 | H221 | 136.2° | 120.1° |
| O21 | C21 | C22 | H222 | 16.2° | 119.9° |
| C21 | C22 | C23 | H221 | 120.0° | 120.0° |
| C21 | C22 | C23 | H222 | 120.0° | 120.0° |
| C21 | C22 | H221 | H222 | 118.9° | 120.0° |
| C21 | C22 | C23 | C39 | 89.0° | 65.0° |
| C21 | C22 | C23 | C24 | 38.2° | 175.0° |
| C21 | C22 | C23 | H23 | 153.5° | 55.0° |
| C23 | C22 | H221 | H222 | 119.0° | 120.0° |
| C22 | C23 | C39 | C24 | 127.4° | 120.0° |
| C22 | C23 | C39 | H23 | 117.2° | 120.0° |
| C22 | C23 | C24 | H23 | 116.8° | 120.0° |
| C22 | C23 | C39 | H391 | 180.0° | 60.0° |
| C22 | C23 | C39 | H392 | 60.0° | 180.0° |
| 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° | 60.0° |
| H221 | C22 | C23 | C39 | 31.0° | 55.0° |
| H221 | C22 | C23 | C24 | 158.2° | 65.0° |
| H221 | C22 | C23 | H23 | 86.5° | 175.0° |
| H222 | C22 | C23 | C39 | 151.0° | 175.0° |
| H222 | C22 | C23 | C24 | 81.8° | 55.0° |
| H222 | C22 | C23 | H23 | 33.5° | 65.0° |
| C39 | C23 | C24 | H23 | 117.2° | 120.0° |
| C23 | C39 | H391 | H392 | 120.0° | 120.0° |
| C23 | C39 | H391 | H393 | 120.0° | 120.0° |
| C23 | C39 | H392 | H393 | 120.0° | 120.1° |
| C39 | C23 | C24 | H241 | 54.0° | 180.0° |
| C39 | C23 | C24 | H242 | 174.0° | 60.0° |
| C39 | C23 | C24 | H243 | 66.0° | 60.0° |
| C24 | C23 | C39 | H391 | 52.6° | 60.0° |
| C24 | C23 | C39 | H392 | 67.4° | 60.0° |
| C24 | C23 | C39 | H393 | 172.6° | 180.0° |
| C23 | C24 | H241 | H242 | 120.0° | 120.0° |
| C23 | C24 | H241 | H243 | 120.0° | 120.0° |
| C23 | C24 | H242 | H243 | 120.0° | 119.9° |
| H23 | C23 | C39 | H391 | 62.8° | 180.0° |
| H23 | C23 | C39 | H392 | 177.2° | 60.1° |
| H23 | C23 | C39 | H393 | 57.2° | 60.0° |
| H23 | C23 | C24 | H241 | 63.2° | 60.0° |
| H23 | C23 | C24 | H242 | 56.8° | 60.0° |
| H23 | C23 | C24 | H243 | 176.8° | 180.0° |
| H391 | C39 | H392 | H393 | 120.0° | 120.0° |
| H241 | C24 | H242 | H243 | 120.0° | 120.1° |
