PCM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C7 | sing | 1.51Å | 1.52Å | |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | O8 | sing | 1.45Å | 1.45Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.12Å | |
| O8 | C9 | sing | 1.35Å | 1.42Å | |
| C9 | O10 | doub | 1.21Å | 1.24Å | |
| C9 | N20 | sing | 1.35Å | 1.33Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C11 | C16 | sing | 1.51Å | 1.52Å | |
| C11 | N20 | sing | 1.47Å | 1.46Å | |
| C11 | H11 | sing | 1.09Å | 1.11Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C12 | H121 | sing | 1.09Å | 1.12Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C13 | C15 | sing | 1.53Å | 1.49Å | |
| C13 | H13 | sing | 1.09Å | 1.11Å | |
| C14 | H141 | sing | 1.09Å | 1.12Å | |
| C14 | H142 | sing | 1.09Å | 1.11Å | |
| C14 | H143 | sing | 1.09Å | 1.12Å | |
| C15 | H151 | sing | 1.09Å | 1.12Å | |
| C15 | H152 | sing | 1.09Å | 1.12Å | |
| C15 | H153 | sing | 1.09Å | 1.11Å | |
| C16 | O17 | doub | 1.21Å | 1.23Å | |
| C16 | N18 | sing | 1.35Å | 1.33Å | |
| N18 | C19 | sing | 1.46Å | 1.37Å | |
| N18 | HN8 | sing | 0.97Å | 1.02Å | |
| C19 | C21 | sing | 1.54Å | 1.51Å | |
| C19 | C22 | sing | 1.52Å | 1.52Å | |
| C19 | H19 | sing | 1.09Å | 1.12Å | |
| N20 | HN2 | sing | 0.97Å | 1.02Å | |
| C21 | N41 | sing | 1.47Å | 1.40Å | |
| C21 | H211 | sing | 1.09Å | 1.11Å | |
| C21 | H212 | sing | 1.09Å | 1.12Å | |
| C22 | O23 | doub | 1.21Å | 1.22Å | |
| C22 | C42 | sing | 1.52Å | 1.48Å | |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C29 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.10Å | |
| C25 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.10Å | |
| C26 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.10Å | |
| C27 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | C30 | sing | 1.51Å | 1.50Å | |
| C28 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
| C28 | H28 | sing | 1.08Å | 1.10Å | |
| C29 | H29 | sing | 1.08Å | 1.10Å | |
| C30 | O31 | sing | 1.45Å | 1.45Å | |
| C30 | H301 | sing | 1.09Å | 1.11Å | |
| C30 | H302 | sing | 1.09Å | 1.12Å | |
| O31 | C32 | sing | 1.35Å | 1.42Å | |
| C32 | O33 | doub | 1.22Å | 1.23Å | |
| C32 | N43 | sing | 1.35Å | 1.33Å | |
| C34 | C35 | sing | 1.53Å | 1.53Å | |
| C34 | C39 | sing | 1.51Å | 1.52Å | |
| C34 | N43 | sing | 1.46Å | 1.46Å | |
| C34 | H34 | sing | 1.09Å | 1.12Å | |
| C35 | C36 | sing | 1.53Å | 1.52Å | |
| C35 | H351 | sing | 1.09Å | 1.11Å | |
| C35 | H352 | sing | 1.09Å | 1.11Å | |
| C36 | C37 | sing | 1.53Å | 1.50Å | |
| C36 | C38 | sing | 1.53Å | 1.50Å | |
| C36 | H36 | sing | 1.09Å | 1.12Å | |
| C37 | H371 | sing | 1.09Å | 1.11Å | |
| C37 | H372 | sing | 1.09Å | 1.11Å | |
| C37 | H373 | sing | 1.09Å | 1.12Å | |
| C38 | H381 | sing | 1.09Å | 1.11Å | |
| C38 | H382 | sing | 1.09Å | 1.11Å | |
| C38 | H383 | sing | 1.09Å | 1.11Å | |
| C39 | O40 | doub | 1.21Å | 1.23Å | |
| C39 | N41 | sing | 1.35Å | 1.34Å | |
| N41 | C42 | sing | 1.47Å | 1.42Å | |
| C42 | H421 | sing | 1.09Å | 1.12Å | |
| C42 | H422 | sing | 1.09Å | 1.11Å | |
| N43 | HN4 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.3° | 120.0° |
| C2 | C1 | H1 | 120.7° | 120.0° |
| C1 | C2 | C3 | 120.4° | 120.0° |
| C1 | C2 | H2 | 119.2° | 120.0° |
| C6 | C1 | H1 | 120.0° | 120.0° |
| C1 | C6 | C5 | 120.0° | 120.0° |
| C1 | C6 | H6 | 119.0° | 120.0° |
| C3 | C2 | H2 | 120.4° | 120.0° |
| C2 | C3 | C4 | 120.8° | 120.0° |
| C2 | C3 | H3 | 120.3° | 120.0° |
| C4 | C3 | H3 | 119.0° | 119.9° |
| C3 | C4 | C5 | 118.2° | 120.0° |
| C3 | C4 | C7 | 121.0° | 120.1° |
| C5 | C4 | C7 | 120.8° | 119.9° |
| C4 | C5 | C6 | 121.3° | 120.0° |
| C4 | C5 | H5 | 118.6° | 120.0° |
| C4 | C7 | O8 | 117.9° | 109.5° |
| C4 | C7 | H71 | 109.2° | 109.4° |
| C4 | C7 | H72 | 109.2° | 109.5° |
| C6 | C5 | H5 | 120.1° | 120.0° |
| C5 | C6 | H6 | 121.0° | 120.0° |
| O8 | C7 | H71 | 109.2° | 109.5° |
| O8 | C7 | H72 | 109.2° | 109.5° |
| C7 | O8 | C9 | 131.9° | 120.0° |
| H71 | C7 | H72 | 100.9° | 109.4° |
| O8 | C9 | O10 | 122.7° | 120.0° |
| O8 | C9 | N20 | 115.0° | 120.0° |
| O10 | C9 | N20 | 122.3° | 120.0° |
| C9 | N20 | C11 | 121.7° | 120.0° |
| C9 | N20 | HN2 | 114.3° | 120.0° |
| C12 | C11 | C16 | 110.5° | 109.5° |
| C12 | C11 | N20 | 111.7° | 109.4° |
| C12 | C11 | H11 | 106.8° | 109.4° |
| C11 | C12 | C13 | 116.8° | 109.5° |
| C11 | C12 | H121 | 109.5° | 109.5° |
| C11 | C12 | H122 | 109.6° | 109.5° |
| C16 | C11 | N20 | 108.5° | 109.5° |
| C16 | C11 | H11 | 110.2° | 109.5° |
| C11 | C16 | O17 | 121.1° | 120.0° |
| C11 | C16 | N18 | 115.6° | 120.0° |
| N20 | C11 | H11 | 108.9° | 109.5° |
| C11 | N20 | HN2 | 124.0° | 119.9° |
| C13 | C12 | H121 | 109.5° | 109.4° |
| C13 | C12 | H122 | 109.6° | 109.5° |
| C12 | C13 | C14 | 112.1° | 109.5° |
| C12 | C13 | C15 | 106.6° | 109.5° |
| C12 | C13 | H13 | 110.0° | 109.4° |
| H121 | C12 | H122 | 100.6° | 109.5° |
| C14 | C13 | C15 | 110.2° | 109.5° |
| C14 | C13 | H13 | 106.2° | 109.5° |
| C13 | C14 | H141 | 112.1° | 109.5° |
| C13 | C14 | H142 | 111.3° | 109.5° |
| C13 | C14 | H143 | 111.3° | 109.4° |
| C15 | C13 | H13 | 111.8° | 109.5° |
| C13 | C15 | H151 | 106.6° | 109.5° |
| C13 | C15 | H152 | 113.3° | 109.5° |
| C13 | C15 | H153 | 113.3° | 109.5° |
| H141 | C14 | H142 | 111.3° | 109.5° |
| H141 | C14 | H143 | 111.2° | 109.5° |
| H142 | C14 | H143 | 99.1° | 109.5° |
| H151 | C15 | H152 | 113.2° | 109.4° |
| H151 | C15 | H153 | 113.3° | 109.5° |
| H152 | C15 | H153 | 97.2° | 109.5° |
| O17 | C16 | N18 | 123.3° | 120.0° |
| C16 | N18 | C19 | 125.7° | 120.0° |
| C16 | N18 | HN8 | 115.2° | 119.9° |
| C19 | N18 | HN8 | 119.1° | 120.0° |
| N18 | C19 | C21 | 118.1° | 110.4° |
| N18 | C19 | C22 | 111.7° | 110.4° |
| N18 | C19 | H19 | 100.3° | 110.4° |
| C21 | C19 | C22 | 105.6° | 104.7° |
| C21 | C19 | H19 | 107.1° | 110.4° |
| C19 | C21 | N41 | 102.0° | 107.3° |
| C19 | C21 | H211 | 115.1° | 109.9° |
| C19 | C21 | H212 | 115.0° | 109.9° |
| C22 | C19 | H19 | 114.2° | 110.4° |
| C19 | C22 | O23 | 111.4° | 128.0° |
| C19 | C22 | C42 | 96.7° | 104.1° |
| N41 | C21 | H211 | 115.1° | 109.9° |
| N41 | C21 | H212 | 115.1° | 109.9° |
| C21 | N41 | C39 | 132.2° | 125.7° |
| C21 | N41 | C42 | 111.4° | 108.6° |
| H211 | C21 | H212 | 95.4° | 110.0° |
| O23 | C22 | C42 | 121.9° | 127.9° |
| C22 | C42 | N41 | 103.2° | 106.8° |
| C22 | C42 | H421 | 114.6° | 110.1° |
| C22 | C42 | H422 | 114.6° | 109.9° |
| C25 | C24 | C29 | 119.7° | 120.0° |
| C25 | C24 | H24 | 120.5° | 120.0° |
| C24 | C25 | C26 | 120.0° | 120.0° |
| C24 | C25 | H25 | 119.9° | 120.0° |
| C29 | C24 | H24 | 119.8° | 119.9° |
| C24 | C29 | C28 | 119.9° | 120.0° |
| C24 | C29 | H29 | 119.6° | 120.0° |
| C26 | C25 | H25 | 120.1° | 120.0° |
| C25 | C26 | C27 | 120.8° | 120.0° |
| C25 | C26 | H26 | 119.8° | 120.0° |
| C27 | C26 | H26 | 119.4° | 119.9° |
| C26 | C27 | C28 | 118.7° | 120.0° |
| C26 | C27 | C30 | 120.6° | 120.0° |
| C28 | C27 | C30 | 120.7° | 120.0° |
| C27 | C28 | C29 | 120.9° | 120.0° |
| C27 | C28 | H28 | 119.3° | 120.0° |
| C27 | C30 | O31 | 122.7° | 109.5° |
| C27 | C30 | H301 | 107.5° | 109.4° |
| C27 | C30 | H302 | 107.5° | 109.5° |
| C29 | C28 | H28 | 119.8° | 120.0° |
| C28 | C29 | H29 | 120.5° | 120.0° |
| O31 | C30 | H301 | 107.5° | 109.5° |
| O31 | C30 | H302 | 107.5° | 109.5° |
| C30 | O31 | C32 | 122.9° | 120.0° |
| H301 | C30 | H302 | 102.3° | 109.5° |
| O31 | C32 | O33 | 121.2° | 120.0° |
| O31 | C32 | N43 | 116.1° | 120.0° |
| O33 | C32 | N43 | 122.6° | 120.0° |
| C32 | N43 | C34 | 123.6° | 120.0° |
| C32 | N43 | HN4 | 113.1° | 119.9° |
| C35 | C34 | C39 | 109.3° | 109.4° |
| C35 | C34 | N43 | 111.5° | 109.5° |
| C35 | C34 | H34 | 107.0° | 109.5° |
| C34 | C35 | C36 | 120.3° | 109.5° |
| C34 | C35 | H351 | 108.3° | 109.5° |
| C34 | C35 | H352 | 108.3° | 109.5° |
| C39 | C34 | N43 | 105.4° | 109.5° |
| C39 | C34 | H34 | 112.9° | 109.5° |
| C34 | C39 | O40 | 119.0° | 120.0° |
| C34 | C39 | N41 | 120.4° | 120.0° |
| N43 | C34 | H34 | 110.8° | 109.5° |
| C34 | N43 | HN4 | 123.3° | 120.0° |
| C36 | C35 | H351 | 108.3° | 109.4° |
| C36 | C35 | H352 | 108.4° | 109.5° |
| C35 | C36 | C37 | 109.8° | 109.5° |
| C35 | C36 | C38 | 107.9° | 109.4° |
| C35 | C36 | H36 | 110.6° | 109.5° |
| H351 | C35 | H352 | 101.7° | 109.5° |
| C37 | C36 | C38 | 110.2° | 109.5° |
| C37 | C36 | H36 | 108.3° | 109.5° |
| C36 | C37 | H371 | 109.8° | 109.5° |
| C36 | C37 | H372 | 112.1° | 109.4° |
| C36 | C37 | H373 | 112.1° | 109.5° |
| C38 | C36 | H36 | 110.2° | 109.5° |
| C36 | C38 | H381 | 107.9° | 109.5° |
| C36 | C38 | H382 | 112.8° | 109.5° |
| C36 | C38 | H383 | 112.8° | 109.5° |
| H371 | C37 | H372 | 112.2° | 109.5° |
| H371 | C37 | H373 | 112.1° | 109.5° |
| H372 | C37 | H373 | 98.3° | 109.4° |
| H381 | C38 | H382 | 112.8° | 109.5° |
| H381 | C38 | H383 | 112.9° | 109.4° |
| H382 | C38 | H383 | 97.7° | 109.5° |
| O40 | C39 | N41 | 120.6° | 120.0° |
| C39 | N41 | C42 | 116.4° | 125.7° |
| N41 | C42 | H421 | 114.6° | 110.0° |
| N41 | C42 | H422 | 114.6° | 110.0° |
| H421 | C42 | H422 | 95.9° | 110.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C1 | C2 | C3 | H3 | 179.8° | 180.0° |
| C2 | C1 | C6 | C5 | 0.2° | 0.3° |
| C2 | C1 | C6 | H6 | 179.9° | 180.0° |
| C6 | C1 | C2 | C3 | 0.2° | 0.0° |
| C6 | C1 | C2 | H2 | 179.8° | 180.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.5° |
| C1 | C6 | C5 | H6 | 180.0° | 179.7° |
| C1 | C6 | C5 | H5 | 179.8° | 180.0° |
| H1 | C1 | C2 | C3 | 179.8° | 179.9° |
| H1 | C1 | C2 | H2 | 0.2° | 0.1° |
| H1 | C1 | C6 | C5 | 179.8° | 179.8° |
| H1 | C1 | C6 | H6 | 0.1° | 0.1° |
| C2 | C3 | C4 | H3 | 179.9° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.3° |
| C2 | C3 | C4 | C7 | 179.9° | 180.0° |
| H2 | C2 | C3 | C4 | 179.9° | 180.0° |
| H2 | C2 | C3 | H3 | 0.2° | 0.1° |
| C3 | C4 | C5 | C7 | 179.9° | 179.7° |
| C3 | C4 | C5 | C6 | 0.0° | 0.5° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| C3 | C4 | C7 | O8 | 42.7° | 90.0° |
| C3 | C4 | C7 | H71 | 168.0° | 30.0° |
| C3 | C4 | C7 | H72 | 82.6° | 149.9° |
| H3 | C3 | C4 | C5 | 179.9° | 179.7° |
| H3 | C3 | C4 | C7 | 0.0° | 0.0° |
| C4 | C5 | C6 | H5 | 179.9° | 179.5° |
| C4 | C5 | C6 | H6 | 180.0° | 179.7° |
| C5 | C4 | C7 | O8 | 137.5° | 90.3° |
| C5 | C4 | C7 | H71 | 12.2° | 149.8° |
| C5 | C4 | C7 | H72 | 97.3° | 29.8° |
| C7 | C4 | C5 | C6 | 179.9° | 179.7° |
| C7 | C4 | C5 | H5 | 0.0° | 0.2° |
| C4 | C7 | O8 | H71 | 125.3° | 119.9° |
| C4 | C7 | O8 | H72 | 125.3° | 120.1° |
| C4 | C7 | H71 | H72 | 114.9° | 120.0° |
| C4 | C7 | O8 | C9 | 123.9° | 179.9° |
| H5 | C5 | C6 | H6 | 0.1° | 0.2° |
| O8 | C7 | H71 | H72 | 114.9° | 120.0° |
| C7 | O8 | C9 | O10 | 100.2° | 0.0° |
| C7 | O8 | C9 | N20 | 80.7° | 180.0° |
| H71 | C7 | O8 | C9 | 1.4° | 60.0° |
| H72 | C7 | O8 | C9 | 110.8° | 59.9° |
| O8 | C9 | O10 | N20 | 179.1° | 180.0° |
| O8 | C9 | N20 | C11 | 178.6° | 176.0° |
| O8 | C9 | N20 | HN2 | 1.4° | 4.1° |
| O10 | C9 | N20 | C11 | 0.6° | 4.1° |
| O10 | C9 | N20 | HN2 | 179.4° | 175.9° |
| C9 | N20 | C11 | C12 | 146.5° | 108.7° |
| C9 | N20 | C11 | C16 | 91.4° | 131.3° |
| C9 | N20 | C11 | HN2 | 180.0° | 180.0° |
| C9 | N20 | C11 | H11 | 28.7° | 11.2° |
| C12 | C11 | C16 | N20 | 122.9° | 120.0° |
| C12 | C11 | C16 | H11 | 117.9° | 120.0° |
| C12 | C11 | N20 | H11 | 117.8° | 119.9° |
| C11 | C12 | C13 | H121 | 125.2° | 120.0° |
| C11 | C12 | C13 | H122 | 125.3° | 120.0° |
| C11 | C12 | H121 | H122 | 115.4° | 120.0° |
| C11 | C12 | C13 | C14 | 73.7° | 174.6° |
| C11 | C12 | C13 | C15 | 165.6° | 65.4° |
| C11 | C12 | C13 | H13 | 44.3° | 54.5° |
| C12 | C11 | C16 | O17 | 39.6° | 120.0° |
| C12 | C11 | C16 | N18 | 141.7° | 60.0° |
| C12 | C11 | N20 | HN2 | 33.5° | 71.3° |
| C16 | C11 | N20 | H11 | 120.0° | 120.1° |
| C16 | C11 | C12 | C13 | 173.5° | 175.7° |
| C16 | C11 | C12 | H121 | 61.3° | 55.8° |
| C16 | C11 | C12 | H122 | 48.2° | 64.3° |
| C11 | C16 | O17 | N18 | 178.6° | 180.0° |
| C11 | C16 | N18 | C19 | 178.6° | 180.0° |
| C11 | C16 | N18 | HN8 | 1.4° | 0.0° |
| C16 | C11 | N20 | HN2 | 88.7° | 48.6° |
| N20 | C11 | C12 | C13 | 65.5° | 64.3° |
| N20 | C11 | C12 | H121 | 59.7° | 175.8° |
| N20 | C11 | C12 | H122 | 169.1° | 55.8° |
| N20 | C11 | C16 | O17 | 83.3° | 0.0° |
| N20 | C11 | C16 | N18 | 95.4° | 180.0° |
| H11 | C11 | C12 | C13 | 53.5° | 55.7° |
| H11 | C11 | C12 | H121 | 178.8° | 64.3° |
| H11 | C11 | C12 | H122 | 71.8° | 175.7° |
| H11 | C11 | C16 | O17 | 157.5° | 120.0° |
| H11 | C11 | C16 | N18 | 23.8° | 60.0° |
| H11 | C11 | N20 | HN2 | 151.3° | 168.7° |
| C13 | C12 | H121 | H122 | 115.3° | 120.0° |
| C12 | C13 | C14 | C15 | 118.6° | 120.0° |
| C12 | C13 | C14 | H13 | 120.1° | 120.0° |
| C12 | C13 | C15 | H13 | 120.2° | 119.9° |
| C12 | C13 | C14 | H141 | 180.0° | 180.0° |
| C12 | C13 | C14 | H142 | 54.7° | 60.0° |
| C12 | C13 | C14 | H143 | 54.7° | 60.0° |
| C12 | C13 | C15 | H151 | 179.9° | 53.3° |
| C12 | C13 | C15 | H152 | 54.8° | 66.6° |
| C12 | C13 | C15 | H153 | 54.7° | 173.4° |
| H121 | C12 | C13 | C14 | 51.6° | 65.4° |
| H121 | C12 | C13 | C15 | 69.1° | 54.6° |
| H121 | C12 | C13 | H13 | 169.5° | 174.5° |
| H122 | C12 | C13 | C14 | 161.0° | 54.5° |
| H122 | C12 | C13 | C15 | 40.3° | 174.5° |
| H122 | C12 | C13 | H13 | 81.1° | 65.5° |
| C14 | C13 | C15 | H13 | 117.9° | 120.0° |
| C13 | C14 | H141 | H142 | 125.3° | 120.0° |
| C13 | C14 | H141 | H143 | 125.3° | 120.0° |
| C13 | C14 | H142 | H143 | 117.1° | 120.0° |
| C14 | C13 | C15 | H151 | 58.1° | 66.7° |
| C14 | C13 | C15 | H152 | 67.1° | 173.4° |
| C14 | C13 | C15 | H153 | 176.6° | 53.4° |
| C15 | C13 | C14 | H141 | 61.4° | 60.0° |
| C15 | C13 | C14 | H142 | 173.3° | 180.0° |
| C15 | C13 | C14 | H143 | 63.8° | 60.0° |
| C13 | C15 | H151 | H152 | 125.2° | 120.0° |
| C13 | C15 | H151 | H153 | 125.3° | 120.0° |
| C13 | C15 | H152 | H153 | 119.2° | 120.0° |
| H13 | C13 | C14 | H141 | 59.9° | 60.0° |
| H13 | C13 | C14 | H142 | 65.4° | 60.0° |
| H13 | C13 | C14 | H143 | 174.9° | 180.0° |
| H13 | C13 | C15 | H151 | 59.9° | 173.3° |
| H13 | C13 | C15 | H152 | 175.0° | 53.4° |
| H13 | C13 | C15 | H153 | 65.5° | 66.7° |
| H141 | C14 | H142 | H143 | 117.1° | 120.0° |
| H151 | C15 | H152 | H153 | 119.2° | 120.0° |
| O17 | C16 | N18 | C19 | 0.1° | 0.0° |
| O17 | C16 | N18 | HN8 | 179.9° | 180.0° |
| C16 | N18 | C19 | HN8 | 180.0° | 180.0° |
| C16 | N18 | C19 | C21 | 75.4° | 151.6° |
| C16 | N18 | C19 | C22 | 161.8° | 93.0° |
| C16 | N18 | C19 | H19 | 40.4° | 29.3° |
| N18 | C19 | C21 | C22 | 125.8° | 118.8° |
| N18 | C19 | C21 | H19 | 112.2° | 122.4° |
| N18 | C19 | C22 | H19 | 113.0° | 122.3° |
| N18 | C19 | C21 | N41 | 148.3° | 135.8° |
| N18 | C19 | C21 | H211 | 23.0° | 16.4° |
| N18 | C19 | C21 | H212 | 86.5° | 104.7° |
| N18 | C19 | C22 | O23 | 61.4° | 33.5° |
| N18 | C19 | C22 | C42 | 170.5° | 146.3° |
| HN8 | N18 | C19 | C21 | 104.6° | 28.3° |
| HN8 | N18 | C19 | C22 | 18.2° | 87.0° |
| HN8 | N18 | C19 | H19 | 139.6° | 150.7° |
| C21 | C19 | C22 | H19 | 117.4° | 118.8° |
| C19 | C21 | N41 | H211 | 125.3° | 119.4° |
| C19 | C21 | N41 | H212 | 125.2° | 119.4° |
| C19 | C21 | H211 | H212 | 120.9° | 121.1° |
| C21 | C19 | C22 | O23 | 169.0° | 152.4° |
| C21 | C19 | C22 | C42 | 40.8° | 27.5° |
| C19 | C21 | N41 | C39 | 171.9° | 179.2° |
| C19 | C21 | N41 | C42 | 6.6° | 0.8° |
| C22 | C19 | C21 | N41 | 22.5° | 17.0° |
| C22 | C19 | C21 | H211 | 102.8° | 102.4° |
| C22 | C19 | C21 | H212 | 147.7° | 136.4° |
| C19 | C22 | O23 | C42 | 113.0° | 179.8° |
| C19 | C22 | C42 | N41 | 43.7° | 28.6° |
| C19 | C22 | C42 | H421 | 81.5° | 148.0° |
| C19 | C22 | C42 | H422 | 169.0° | 90.6° |
| H19 | C19 | C21 | N41 | 99.5° | 101.8° |
| H19 | C19 | C21 | H211 | 135.1° | 138.8° |
| H19 | C19 | C21 | H212 | 25.7° | 17.6° |
| H19 | C19 | C22 | O23 | 51.6° | 88.8° |
| H19 | C19 | C22 | C42 | 76.6° | 91.3° |
| N41 | C21 | H211 | H212 | 121.0° | 121.1° |
| C21 | N41 | C42 | C22 | 33.8° | 18.4° |
| C21 | N41 | C39 | C34 | 2.5° | 180.0° |
| C21 | N41 | C39 | O40 | 177.8° | 0.0° |
| C21 | N41 | C39 | C42 | 178.4° | 180.0° |
| C21 | N41 | C42 | H421 | 91.5° | 137.9° |
| C21 | N41 | C42 | H422 | 159.1° | 100.8° |
| H211 | C21 | N41 | C39 | 46.6° | 59.8° |
| H211 | C21 | N41 | C42 | 131.9° | 120.1° |
| H212 | C21 | N41 | C39 | 62.9° | 61.3° |
| H212 | C21 | N41 | C42 | 118.6° | 118.7° |
| O23 | C22 | C42 | N41 | 164.1° | 151.2° |
| O23 | C22 | C42 | H421 | 38.9° | 31.8° |
| O23 | C22 | C42 | H422 | 70.6° | 89.5° |
| C22 | C42 | N41 | C39 | 145.0° | 161.6° |
| C22 | C42 | N41 | H421 | 125.2° | 119.5° |
| C22 | C42 | N41 | H422 | 125.3° | 119.2° |
| C22 | C42 | H421 | H422 | 120.5° | 121.3° |
| C25 | C24 | C29 | H24 | 180.0° | 179.9° |
| C24 | C25 | C26 | H25 | 180.0° | 179.9° |
| C24 | C25 | C26 | C27 | 0.1° | 0.0° |
| C24 | C25 | C26 | H26 | 179.9° | 179.9° |
| C25 | C24 | C29 | C28 | 0.1° | 0.2° |
| C25 | C24 | C29 | H29 | 180.0° | 180.0° |
| C29 | C24 | C25 | C26 | 0.0° | 0.0° |
| C29 | C24 | C25 | H25 | 180.0° | 179.9° |
| C24 | C29 | C28 | C27 | 0.1° | 0.5° |
| C24 | C29 | C28 | H29 | 179.9° | 179.8° |
| C24 | C29 | C28 | H28 | 179.9° | 179.9° |
| H24 | C24 | C25 | C26 | 180.0° | 179.9° |
| H24 | C24 | C25 | H25 | 0.0° | 0.0° |
| H24 | C24 | C29 | C28 | 179.9° | 179.8° |
| H24 | C24 | C29 | H29 | 0.0° | 0.1° |
| C25 | C26 | C27 | H26 | 179.9° | 179.9° |
| C25 | C26 | C27 | C28 | 0.2° | 0.3° |
| C25 | C26 | C27 | C30 | 178.2° | 180.0° |
| H25 | C25 | C26 | C27 | 179.8° | 179.9° |
| H25 | C25 | C26 | H26 | 0.1° | 0.0° |
| C26 | C27 | C28 | C30 | 178.4° | 179.7° |
| C26 | C27 | C28 | C29 | 0.2° | 0.5° |
| C26 | C27 | C28 | H28 | 179.8° | 179.9° |
| C26 | C27 | C30 | O31 | 143.6° | 90.0° |
| C26 | C27 | C30 | H301 | 91.1° | 30.0° |
| C26 | C27 | C30 | H302 | 18.3° | 150.0° |
| H26 | C26 | C27 | C28 | 179.8° | 179.8° |
| H26 | C26 | C27 | C30 | 1.7° | 0.1° |
| C27 | C28 | C29 | H28 | 180.0° | 179.6° |
| C27 | C28 | C29 | H29 | 179.9° | 179.7° |
| C28 | C27 | C30 | O31 | 34.8° | 90.3° |
| C28 | C27 | C30 | H301 | 90.5° | 149.7° |
| C28 | C27 | C30 | H302 | 160.1° | 29.8° |
| C30 | C27 | C28 | C29 | 178.2° | 179.8° |
| C30 | C27 | C28 | H28 | 1.8° | 0.2° |
| C27 | C30 | O31 | H301 | 125.3° | 120.0° |
| C27 | C30 | O31 | H302 | 125.3° | 120.0° |
| C27 | C30 | H301 | H302 | 113.0° | 120.0° |
| C27 | C30 | O31 | C32 | 125.8° | 180.0° |
| H28 | C28 | C29 | H29 | 0.1° | 0.2° |
| O31 | C30 | H301 | H302 | 113.0° | 120.0° |
| C30 | O31 | C32 | O33 | 158.1° | 0.0° |
| C30 | O31 | C32 | N43 | 21.4° | 180.0° |
| H301 | C30 | O31 | C32 | 0.6° | 60.1° |
| H302 | C30 | O31 | C32 | 108.9° | 59.9° |
| O31 | C32 | O33 | N43 | 179.5° | 180.0° |
| O31 | C32 | N43 | C34 | 178.9° | 176.9° |
| O31 | C32 | N43 | HN4 | 1.1° | 3.0° |
| O33 | C32 | N43 | C34 | 0.6° | 3.1° |
| O33 | C32 | N43 | HN4 | 179.4° | 177.0° |
| C32 | N43 | C34 | C35 | 53.6° | 108.8° |
| C32 | N43 | C34 | C39 | 172.1° | 131.3° |
| C32 | N43 | C34 | HN4 | 180.0° | 180.0° |
| C32 | N43 | C34 | H34 | 65.5° | 11.2° |
| C35 | C34 | C39 | N43 | 119.9° | 120.0° |
| C35 | C34 | C39 | H34 | 119.0° | 120.0° |
| C35 | C34 | N43 | H34 | 119.1° | 120.0° |
| C34 | C35 | C36 | H351 | 125.2° | 120.0° |
| C34 | C35 | C36 | H352 | 125.2° | 120.0° |
| C34 | C35 | H351 | H352 | 113.9° | 120.0° |
| C34 | C35 | C36 | C37 | 84.6° | 173.9° |
| C34 | C35 | C36 | C38 | 155.3° | 66.1° |
| C34 | C35 | C36 | H36 | 34.8° | 53.9° |
| C35 | C34 | C39 | O40 | 47.4° | 120.0° |
| C35 | C34 | C39 | N41 | 132.9° | 60.0° |
| C35 | C34 | N43 | HN4 | 126.4° | 71.2° |
| C39 | C34 | N43 | H34 | 122.4° | 120.0° |
| C39 | C34 | C35 | C36 | 146.7° | 178.3° |
| C39 | C34 | C35 | H351 | 88.1° | 61.8° |
| C39 | C34 | C35 | H352 | 21.4° | 58.3° |
| C34 | C39 | O40 | N41 | 179.7° | 180.0° |
| C34 | C39 | N41 | C42 | 179.1° | 0.0° |
| C39 | C34 | N43 | HN4 | 7.9° | 48.8° |
| N43 | C34 | C35 | C36 | 97.2° | 61.7° |
| N43 | C34 | C35 | H351 | 28.1° | 58.2° |
| N43 | C34 | C35 | H352 | 137.6° | 178.3° |
| N43 | C34 | C39 | O40 | 72.5° | 0.0° |
| N43 | C34 | C39 | N41 | 107.2° | 180.0° |
| H34 | C34 | C35 | C36 | 24.1° | 58.3° |
| H34 | C34 | C35 | H351 | 149.3° | 178.2° |
| H34 | C34 | C35 | H352 | 101.1° | 61.7° |
| H34 | C34 | C39 | O40 | 166.4° | 120.0° |
| H34 | C34 | C39 | N41 | 13.8° | 60.0° |
| H34 | C34 | N43 | HN4 | 114.5° | 168.8° |
| C36 | C35 | H351 | H352 | 114.0° | 120.0° |
| C35 | C36 | C37 | C38 | 118.7° | 119.9° |
| C35 | C36 | C37 | H36 | 120.8° | 120.0° |
| C35 | C36 | C38 | H36 | 120.8° | 120.0° |
| C35 | C36 | C37 | H371 | 180.0° | 180.0° |
| C35 | C36 | C37 | H372 | 54.7° | 60.0° |
| C35 | C36 | C37 | H373 | 54.8° | 59.9° |
| C35 | C36 | C38 | H381 | 180.0° | 55.2° |
| C35 | C36 | C38 | H382 | 54.8° | 64.8° |
| C35 | C36 | C38 | H383 | 54.7° | 175.2° |
| H351 | C35 | C36 | C37 | 150.2° | 53.9° |
| H351 | C35 | C36 | C38 | 30.1° | 173.9° |
| H351 | C35 | C36 | H36 | 90.4° | 66.1° |
| H352 | C35 | C36 | C37 | 40.6° | 66.1° |
| H352 | C35 | C36 | C38 | 79.5° | 53.9° |
| H352 | C35 | C36 | H36 | 160.0° | 173.9° |
| C37 | C36 | C38 | H36 | 119.4° | 120.0° |
| C36 | C37 | H371 | H372 | 125.3° | 120.0° |
| C36 | C37 | H371 | H373 | 125.2° | 120.1° |
| C36 | C37 | H372 | H373 | 118.0° | 120.0° |
| C37 | C36 | C38 | H381 | 60.2° | 64.8° |
| C37 | C36 | C38 | H382 | 174.6° | 175.2° |
| C37 | C36 | C38 | H383 | 65.1° | 55.2° |
| C38 | C36 | C37 | H371 | 61.4° | 60.0° |
| C38 | C36 | C37 | H372 | 64.0° | 179.9° |
| C38 | C36 | C37 | H373 | 173.4° | 60.0° |
| C36 | C38 | H381 | H382 | 125.2° | 120.1° |
| C36 | C38 | H381 | H383 | 125.3° | 120.0° |
| C36 | C38 | H382 | H383 | 118.7° | 120.0° |
| H36 | C36 | C37 | H371 | 59.2° | 60.0° |
| H36 | C36 | C37 | H372 | 175.5° | 60.0° |
| H36 | C36 | C37 | H373 | 66.0° | 180.0° |
| H36 | C36 | C38 | H381 | 59.2° | 175.2° |
| H36 | C36 | C38 | H382 | 66.0° | 55.1° |
| H36 | C36 | C38 | H383 | 175.5° | 64.8° |
| H371 | C37 | H372 | H373 | 118.0° | 120.0° |
| H381 | C38 | H382 | H383 | 118.8° | 119.9° |
| O40 | C39 | N41 | C42 | 0.6° | 180.0° |
| C39 | N41 | C42 | H421 | 89.8° | 42.1° |
| C39 | N41 | C42 | H422 | 19.7° | 79.2° |
| N41 | C42 | H421 | H422 | 120.5° | 121.3° |
