3W4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | O2 | sing | 1.36Å | 1.39Å | |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.43Å | 1.44Å | |
| C7 | C8 | trip | 1.17Å | 1.21Å | |
| C8 | C9 | sing | 1.47Å | 1.46Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C9 | C13 | sing | 1.53Å | 1.53Å | |
| C9 | O1 | sing | 1.43Å | 1.39Å | |
| C10 | N1 | sing | 1.47Å | 1.49Å | |
| N1 | C11 | sing | 1.47Å | 1.50Å | |
| N1 | C15 | sing | 1.47Å | 1.51Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C14 | C15 | sing | 1.53Å | 1.54Å | |
| O2 | C16 | sing | 1.36Å | 1.38Å | |
| C16 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | C21 | doub | 1.39Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.37Å | Aromatic |
| C18 | C19 | sing | 1.40Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.40Å | 1.37Å | Aromatic |
| C19 | C22 | sing | 1.48Å | 1.47Å | |
| C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | O3 | doub | 1.22Å | 1.23Å | |
| C22 | N2 | sing | 1.35Å | 1.38Å | |
| N2 | C23 | sing | 1.47Å | 1.44Å | |
| C23 | C24 | sing | 1.53Å | 1.56Å | |
| C23 | C27 | sing | 1.53Å | 1.51Å | |
| C24 | C25 | sing | 1.53Å | 1.54Å | |
| C25 | C26 | sing | 1.53Å | 1.50Å | |
| C26 | S1 | sing | 1.82Å | 1.79Å | |
| S1 | O4 | doub | 1.42Å | 1.46Å | |
| S1 | O5 | doub | 1.42Å | 1.45Å | |
| S1 | C27 | sing | 1.82Å | 1.76Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| O1 | HA | sing | 0.97Å | 0.95Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| N2 | HB | sing | 0.97Å | 1.00Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 118.2° | 119.9° |
| C1 | C2 | C3 | 119.5° | 120.1° |
| C2 | C1 | H1 | 120.9° | 120.1° |
| C1 | C2 | H2 | 120.2° | 119.9° |
| C1 | C6 | C5 | 121.9° | 119.9° |
| C1 | C6 | C7 | 122.0° | 120.1° |
| C6 | C1 | H1 | 120.9° | 120.0° |
| C2 | C3 | C4 | 122.6° | 120.2° |
| C2 | C3 | O2 | 121.9° | 119.9° |
| C3 | C2 | H2 | 120.3° | 120.0° |
| C4 | C3 | O2 | 115.5° | 119.9° |
| C3 | C4 | C5 | 117.9° | 120.1° |
| C3 | C4 | H4 | 121.1° | 119.9° |
| C3 | O2 | C16 | 124.5° | 118.0° |
| C4 | C5 | C6 | 119.9° | 119.9° |
| C5 | C4 | H4 | 121.1° | 120.0° |
| C4 | C5 | H5 | 120.0° | 120.0° |
| C5 | C6 | C7 | 116.1° | 120.0° |
| C6 | C5 | H5 | 120.0° | 120.1° |
| C6 | C7 | C8 | 175.5° | 179.9° |
| C7 | C8 | C9 | 174.8° | 179.9° |
| C8 | C9 | C10 | 111.2° | 109.6° |
| C8 | C9 | C13 | 112.4° | 109.6° |
| C8 | C9 | O1 | 107.7° | 109.6° |
| C10 | C9 | C13 | 112.6° | 108.8° |
| C10 | C9 | O1 | 108.3° | 109.5° |
| C9 | C10 | N1 | 106.7° | 109.4° |
| C9 | C10 | H101 | 110.2° | 109.5° |
| C9 | C10 | H102 | 110.2° | 109.5° |
| C13 | C9 | O1 | 104.2° | 109.7° |
| C9 | C13 | C12 | 105.9° | 108.6° |
| C9 | C13 | C14 | 111.4° | 108.7° |
| C9 | C13 | H13 | 110.7° | 110.1° |
| C9 | O1 | HA | 109.5° | 114.0° |
| C10 | N1 | C11 | 110.1° | 111.1° |
| C10 | N1 | C15 | 111.4° | 111.1° |
| N1 | C10 | H101 | 110.1° | 109.5° |
| N1 | C10 | H102 | 110.2° | 109.5° |
| C11 | N1 | C15 | 109.7° | 111.0° |
| N1 | C11 | C12 | 109.0° | 109.3° |
| N1 | C11 | H111 | 109.6° | 109.5° |
| N1 | C11 | H112 | 109.6° | 109.5° |
| N1 | C15 | C14 | 110.2° | 109.3° |
| N1 | C15 | H151 | 109.3° | 109.5° |
| N1 | C15 | H152 | 109.3° | 109.5° |
| C11 | C12 | C13 | 110.3° | 108.9° |
| C12 | C11 | H111 | 109.6° | 109.5° |
| C12 | C11 | H112 | 109.6° | 109.5° |
| C11 | C12 | H121 | 109.3° | 109.6° |
| C11 | C12 | H122 | 109.3° | 109.5° |
| C12 | C13 | C14 | 107.0° | 108.6° |
| C12 | C13 | H13 | 110.8° | 110.1° |
| C13 | C12 | H121 | 109.2° | 109.6° |
| C13 | C12 | H122 | 109.2° | 109.6° |
| C13 | C14 | C15 | 109.0° | 108.8° |
| C14 | C13 | H13 | 110.9° | 110.7° |
| C13 | C14 | H141 | 109.6° | 109.6° |
| C13 | C14 | H142 | 109.6° | 109.6° |
| C14 | C15 | H151 | 109.3° | 109.5° |
| C14 | C15 | H152 | 109.3° | 109.5° |
| C15 | C14 | H141 | 109.6° | 109.5° |
| C15 | C14 | H142 | 109.6° | 109.6° |
| O2 | C16 | C17 | 123.3° | 119.9° |
| O2 | C16 | C21 | 115.1° | 119.9° |
| C17 | C16 | C21 | 121.6° | 120.2° |
| C16 | C17 | C18 | 118.4° | 120.1° |
| C16 | C17 | H17 | 120.8° | 120.0° |
| C16 | C21 | C20 | 119.9° | 120.1° |
| C16 | C21 | H21 | 120.0° | 120.0° |
| C17 | C18 | C19 | 119.7° | 120.0° |
| C18 | C17 | H17 | 120.8° | 120.0° |
| C17 | C18 | H18 | 120.2° | 120.0° |
| C18 | C19 | C20 | 122.3° | 119.8° |
| C18 | C19 | C22 | 118.6° | 120.1° |
| C19 | C18 | H18 | 120.2° | 120.0° |
| C20 | C19 | C22 | 119.1° | 120.1° |
| C19 | C20 | C21 | 118.0° | 119.9° |
| C19 | C20 | H20 | 121.0° | 120.1° |
| C19 | C22 | O3 | 119.4° | 120.0° |
| C19 | C22 | N2 | 112.4° | 120.0° |
| C20 | C21 | H21 | 120.1° | 120.0° |
| C21 | C20 | H20 | 121.0° | 120.0° |
| O3 | C22 | N2 | 128.0° | 120.0° |
| C22 | N2 | C23 | 125.1° | 120.0° |
| C22 | N2 | HB | 117.5° | 120.0° |
| N2 | C23 | C24 | 118.8° | 109.4° |
| N2 | C23 | C27 | 106.8° | 109.4° |
| C23 | N2 | HB | 117.4° | 119.9° |
| N2 | C23 | H23 | 104.1° | 109.3° |
| C24 | C23 | C27 | 118.3° | 110.0° |
| C23 | C24 | C25 | 118.4° | 110.6° |
| C24 | C23 | H23 | 103.1° | 109.4° |
| C23 | C24 | H241 | 107.2° | 109.3° |
| C23 | C24 | H242 | 107.2° | 109.3° |
| C23 | C27 | S1 | 105.2° | 109.0° |
| C27 | C23 | H23 | 103.4° | 109.3° |
| C23 | C27 | H271 | 110.5° | 109.5° |
| C23 | C27 | H272 | 110.5° | 109.6° |
| C24 | C25 | C26 | 108.3° | 110.0° |
| C25 | C24 | H241 | 107.2° | 109.2° |
| C25 | C24 | H242 | 107.2° | 109.2° |
| C24 | C25 | H251 | 109.8° | 109.4° |
| C24 | C25 | H252 | 109.8° | 109.4° |
| C25 | C26 | S1 | 104.6° | 109.0° |
| C26 | C25 | H251 | 109.8° | 109.4° |
| C26 | C25 | H252 | 109.8° | 109.4° |
| C25 | C26 | H261 | 110.7° | 109.6° |
| C25 | C26 | H262 | 110.7° | 109.5° |
| C26 | S1 | O4 | 104.5° | 108.7° |
| C26 | S1 | O5 | 113.9° | 108.7° |
| C26 | S1 | C27 | 103.7° | 101.3° |
| S1 | C26 | H261 | 110.7° | 109.5° |
| S1 | C26 | H262 | 110.7° | 109.5° |
| O4 | S1 | O5 | 125.3° | 119.3° |
| O4 | S1 | C27 | 106.5° | 108.6° |
| O5 | S1 | C27 | 100.6° | 108.8° |
| S1 | C27 | H271 | 110.5° | 109.6° |
| S1 | C27 | H272 | 110.5° | 109.5° |
| H101 | C10 | H102 | 109.4° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H151 | C15 | H152 | 109.5° | 109.6° |
| H121 | C12 | H122 | 109.5° | 109.7° |
| H141 | C14 | H142 | 109.5° | 109.7° |
| H241 | C24 | H242 | 109.5° | 109.2° |
| H271 | C27 | H272 | 109.5° | 109.6° |
| H251 | C25 | H252 | 109.5° | 109.3° |
| H261 | C26 | H262 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.3° | 0.0° |
| C1 | C2 | C3 | O2 | 178.5° | 180.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.0° |
| C2 | C1 | C6 | C7 | 179.5° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.1° |
| C1 | C6 | C5 | C7 | 179.5° | 179.9° |
| C1 | C6 | C7 | C8 | 147.5° | 77.1° |
| C6 | C1 | C2 | H2 | 179.9° | 180.0° |
| C1 | C6 | C5 | H5 | 179.8° | 180.0° |
| C2 | C3 | C4 | O2 | 178.3° | 179.9° |
| C2 | C3 | C4 | C5 | 0.4° | 0.0° |
| C2 | C3 | O2 | C16 | 51.2° | 0.7° |
| C3 | C2 | C1 | H1 | 179.9° | 179.7° |
| C2 | C3 | C4 | H4 | 179.6° | 179.9° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.3° | 0.1° |
| C4 | C3 | O2 | C16 | 130.5° | 179.4° |
| C4 | C3 | C2 | H2 | 179.7° | 180.0° |
| C3 | C4 | C5 | H5 | 179.6° | 180.0° |
| O2 | C3 | C4 | C5 | 178.7° | 179.9° |
| C3 | O2 | C16 | C17 | 21.4° | 90.0° |
| C3 | O2 | C16 | C21 | 159.1° | 90.3° |
| O2 | C3 | C2 | H2 | 1.5° | 0.0° |
| O2 | C3 | C4 | H4 | 1.3° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 179.4° | 180.0° |
| C5 | C6 | C7 | C8 | 32.0° | 102.9° |
| C5 | C6 | C1 | H1 | 180.0° | 179.8° |
| C6 | C5 | C4 | H4 | 179.7° | 180.0° |
| C6 | C7 | C8 | C9 | 7.1° | 144.5° |
| C7 | C6 | C1 | H1 | 0.5° | 0.3° |
| C7 | C6 | C5 | H5 | 0.6° | 0.0° |
| C7 | C8 | C9 | C10 | 59.9° | 112.5° |
| C7 | C8 | C9 | C13 | 67.3° | 6.8° |
| C7 | C8 | C9 | O1 | 178.4° | 127.2° |
| C8 | C9 | C10 | C13 | 127.2° | 119.8° |
| C8 | C9 | C10 | O1 | 118.1° | 120.2° |
| C8 | C9 | C13 | O1 | 116.3° | 120.4° |
| C8 | C9 | C10 | N1 | 129.4° | 119.8° |
| C8 | C9 | C13 | C12 | 173.0° | 178.8° |
| C8 | C9 | C13 | C14 | 71.0° | 60.8° |
| C8 | C9 | C10 | H101 | 9.8° | 0.2° |
| C8 | C9 | C10 | H102 | 111.0° | 120.2° |
| C8 | C9 | C13 | H13 | 52.8° | 60.6° |
| C8 | C9 | O1 | HA | 180.0° | 59.9° |
| C10 | C9 | C13 | O1 | 117.2° | 119.8° |
| C9 | C10 | N1 | H101 | 119.6° | 120.0° |
| C9 | C10 | N1 | H102 | 119.6° | 119.9° |
| C9 | C10 | N1 | C11 | 60.8° | 62.0° |
| C9 | C10 | N1 | C15 | 61.2° | 62.0° |
| C10 | C9 | C13 | C12 | 60.5° | 59.0° |
| C10 | C9 | C13 | C14 | 55.5° | 59.0° |
| C9 | C10 | H101 | H102 | 121.3° | 120.0° |
| C10 | C9 | C13 | H13 | 179.4° | 179.6° |
| C10 | C9 | O1 | HA | 59.7° | 60.3° |
| C13 | C9 | C10 | N1 | 2.2° | 0.0° |
| C9 | C13 | C12 | C11 | 57.5° | 59.0° |
| C9 | C13 | C12 | C14 | 118.9° | 118.0° |
| C9 | C13 | C12 | H13 | 120.1° | 120.6° |
| C9 | C13 | C14 | H13 | 123.8° | 121.0° |
| C9 | C13 | C14 | C15 | 53.4° | 59.0° |
| C13 | C9 | C10 | H101 | 117.3° | 120.0° |
| C13 | C9 | C10 | H102 | 121.8° | 120.0° |
| C13 | C9 | O1 | HA | 60.4° | 179.7° |
| C9 | C13 | C12 | H121 | 177.6° | 178.9° |
| C9 | C13 | C12 | H122 | 62.6° | 60.7° |
| C9 | C13 | C14 | H141 | 173.3° | 178.8° |
| C9 | C13 | C14 | H142 | 66.5° | 60.7° |
| O1 | C9 | C10 | N1 | 112.5° | 119.9° |
| O1 | C9 | C13 | C12 | 56.7° | 60.8° |
| O1 | C9 | C13 | C14 | 172.6° | 178.8° |
| O1 | C9 | C10 | H101 | 127.9° | 120.1° |
| O1 | C9 | C10 | H102 | 7.1° | 0.1° |
| O1 | C9 | C13 | H13 | 63.5° | 59.8° |
| C10 | N1 | C11 | C15 | 123.0° | 124.1° |
| C10 | N1 | C11 | C12 | 63.6° | 62.0° |
| C10 | N1 | C15 | C14 | 63.4° | 62.0° |
| N1 | C10 | H101 | H102 | 121.3° | 120.1° |
| C10 | N1 | C11 | H111 | 176.5° | 178.1° |
| C10 | N1 | C11 | H112 | 56.4° | 58.0° |
| C10 | N1 | C15 | H151 | 56.7° | 58.0° |
| C10 | N1 | C15 | H152 | 176.4° | 178.1° |
| N1 | C11 | C12 | H111 | 119.9° | 119.9° |
| N1 | C11 | C12 | H112 | 119.9° | 120.0° |
| N1 | C11 | C12 | C13 | 0.9° | 0.0° |
| C11 | N1 | C15 | C14 | 58.8° | 62.1° |
| C11 | N1 | C10 | H101 | 179.7° | 178.0° |
| C11 | N1 | C10 | H102 | 58.8° | 57.9° |
| N1 | C11 | H111 | H112 | 120.2° | 120.1° |
| C11 | N1 | C15 | H151 | 178.9° | 177.9° |
| C11 | N1 | C15 | H152 | 61.3° | 57.8° |
| N1 | C11 | C12 | H121 | 119.2° | 119.9° |
| N1 | C11 | C12 | H122 | 121.0° | 119.8° |
| C15 | N1 | C11 | C12 | 59.4° | 62.1° |
| N1 | C15 | C14 | C13 | 3.1° | 0.1° |
| N1 | C15 | C14 | H151 | 120.1° | 119.9° |
| N1 | C15 | C14 | H152 | 120.1° | 119.9° |
| C15 | N1 | C10 | H101 | 58.4° | 57.9° |
| C15 | N1 | C10 | H102 | 179.2° | 178.0° |
| C15 | N1 | C11 | H111 | 60.6° | 57.8° |
| C15 | N1 | C11 | H112 | 179.3° | 177.9° |
| N1 | C15 | H151 | H152 | 119.6° | 120.1° |
| N1 | C15 | C14 | H141 | 116.9° | 119.9° |
| N1 | C15 | C14 | H142 | 123.0° | 119.7° |
| C11 | C12 | C13 | H121 | 120.1° | 119.9° |
| C11 | C12 | C13 | H122 | 120.1° | 119.7° |
| C11 | C12 | C13 | C14 | 61.4° | 59.0° |
| C11 | C12 | C13 | H13 | 177.7° | 179.6° |
| C12 | C11 | H111 | H112 | 120.2° | 120.1° |
| C11 | C12 | H121 | H122 | 119.7° | 120.3° |
| C12 | C13 | C14 | H13 | 120.9° | 121.0° |
| C12 | C13 | C14 | C15 | 61.9° | 58.9° |
| C13 | C12 | C11 | H111 | 120.8° | 119.9° |
| C13 | C12 | C11 | H112 | 119.0° | 120.0° |
| C13 | C12 | H121 | H122 | 119.6° | 120.3° |
| C12 | C13 | C14 | H141 | 58.0° | 60.8° |
| C12 | C13 | C14 | H142 | 178.1° | 178.7° |
| C13 | C14 | C15 | H141 | 119.9° | 119.8° |
| C13 | C14 | C15 | H142 | 119.9° | 119.8° |
| C13 | C14 | C15 | H151 | 117.0° | 120.0° |
| C13 | C14 | C15 | H152 | 123.2° | 119.9° |
| C14 | C13 | C12 | H121 | 58.7° | 60.9° |
| C14 | C13 | C12 | H122 | 178.5° | 178.7° |
| C13 | C14 | H141 | H142 | 120.2° | 120.4° |
| C15 | C14 | C13 | H13 | 177.2° | 179.9° |
| C14 | C15 | H151 | H152 | 119.7° | 120.1° |
| C15 | C14 | H141 | H142 | 120.2° | 120.3° |
| O2 | C16 | C17 | C21 | 179.5° | 179.7° |
| O2 | C16 | C17 | C18 | 180.0° | 180.0° |
| O2 | C16 | C21 | C20 | 178.6° | 179.7° |
| O2 | C16 | C17 | H17 | 0.0° | 0.0° |
| O2 | C16 | C21 | H21 | 1.4° | 0.0° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 1.6° | 0.0° |
| C17 | C16 | C21 | C20 | 0.9° | 0.5° |
| C17 | C16 | C21 | H21 | 179.0° | 179.7° |
| C16 | C17 | C18 | H18 | 178.3° | 179.9° |
| C21 | C16 | C17 | C18 | 0.5° | 0.3° |
| C16 | C21 | C20 | C19 | 1.1° | 0.5° |
| C16 | C21 | C20 | H21 | 180.0° | 179.8° |
| C21 | C16 | C17 | H17 | 179.6° | 179.8° |
| C16 | C21 | C20 | H20 | 178.9° | 179.7° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 1.5° | 0.0° |
| C17 | C18 | C19 | C22 | 177.7° | 180.0° |
| C18 | C19 | C20 | C22 | 179.1° | 180.0° |
| C18 | C19 | C20 | C21 | 0.0° | 0.2° |
| C18 | C19 | C22 | O3 | 142.4° | 0.0° |
| C18 | C19 | C22 | N2 | 33.7° | 180.0° |
| C19 | C18 | C17 | H17 | 178.4° | 180.0° |
| C18 | C19 | C20 | H20 | 179.9° | 180.0° |
| C19 | C20 | C21 | H20 | 180.0° | 179.8° |
| C20 | C19 | C22 | O3 | 36.8° | 180.0° |
| C20 | C19 | C22 | N2 | 147.1° | 0.0° |
| C19 | C20 | C21 | H21 | 178.8° | 179.7° |
| C20 | C19 | C18 | H18 | 178.5° | 180.0° |
| C22 | C19 | C20 | C21 | 179.1° | 179.8° |
| C19 | C22 | O3 | N2 | 175.5° | 180.0° |
| C19 | C22 | N2 | C23 | 175.4° | 180.0° |
| C22 | C19 | C18 | H18 | 2.4° | 0.0° |
| C22 | C19 | C20 | H20 | 0.9° | 0.0° |
| C19 | C22 | N2 | HB | 4.6° | 0.0° |
| O3 | C22 | N2 | C23 | 8.9° | 0.0° |
| O3 | C22 | N2 | HB | 171.1° | 180.0° |
| C22 | N2 | C23 | HB | 180.0° | 180.0° |
| C22 | N2 | C23 | C24 | 51.9° | 155.0° |
| C22 | N2 | C23 | C27 | 85.2° | 84.4° |
| C22 | N2 | C23 | H23 | 165.8° | 35.2° |
| N2 | C23 | C24 | C27 | 132.3° | 120.2° |
| N2 | C23 | C24 | H23 | 114.4° | 119.7° |
| N2 | C23 | C27 | H23 | 109.5° | 119.7° |
| N2 | C23 | C24 | C25 | 178.1° | 169.8° |
| N2 | C23 | C27 | S1 | 174.7° | 176.2° |
| N2 | C23 | C24 | H241 | 56.9° | 69.9° |
| N2 | C23 | C24 | H242 | 60.6° | 49.5° |
| N2 | C23 | C27 | H271 | 55.4° | 56.3° |
| N2 | C23 | C27 | H272 | 66.0° | 64.0° |
| C24 | C23 | C27 | H23 | 113.2° | 120.1° |
| C23 | C24 | C25 | H241 | 121.3° | 120.3° |
| C23 | C24 | C25 | H242 | 121.3° | 120.3° |
| C23 | C24 | C25 | C26 | 54.1° | 70.0° |
| C24 | C23 | C27 | S1 | 47.9° | 63.6° |
| C24 | C23 | N2 | HB | 128.1° | 25.0° |
| C23 | C24 | H241 | H242 | 116.0° | 119.5° |
| C24 | C23 | C27 | H271 | 167.2° | 176.5° |
| C24 | C23 | C27 | H272 | 71.4° | 56.2° |
| C23 | C24 | C25 | H251 | 173.9° | 169.8° |
| C23 | C24 | C25 | H252 | 65.7° | 50.2° |
| C27 | C23 | C24 | C25 | 45.8° | 70.0° |
| C23 | C27 | S1 | C26 | 58.7° | 54.3° |
| C23 | C27 | S1 | O4 | 51.3° | 60.0° |
| C23 | C27 | S1 | O5 | 176.7° | 168.6° |
| C23 | C27 | S1 | H271 | 119.3° | 119.9° |
| C23 | C27 | S1 | H272 | 119.3° | 119.9° |
| C27 | C23 | N2 | HB | 94.8° | 95.5° |
| C27 | C23 | C24 | H241 | 75.4° | 50.3° |
| C27 | C23 | C24 | H242 | 167.1° | 169.7° |
| C23 | C27 | H271 | H272 | 122.0° | 120.2° |
| C24 | C25 | C26 | H251 | 119.8° | 120.2° |
| C24 | C25 | C26 | H252 | 119.8° | 120.1° |
| C24 | C25 | C26 | S1 | 66.0° | 63.6° |
| C25 | C24 | C23 | H23 | 67.5° | 50.1° |
| C25 | C24 | H241 | H242 | 115.9° | 119.4° |
| C24 | C25 | H251 | H252 | 120.5° | 119.7° |
| C24 | C25 | C26 | H261 | 53.2° | 56.2° |
| C24 | C25 | C26 | H262 | 174.7° | 176.5° |
| C25 | C26 | S1 | H261 | 119.2° | 119.9° |
| C25 | C26 | S1 | H262 | 119.2° | 119.8° |
| C25 | C26 | S1 | O4 | 40.2° | 60.0° |
| C25 | C26 | S1 | O5 | 179.7° | 168.7° |
| C25 | C26 | S1 | C27 | 71.3° | 54.3° |
| C26 | C25 | C24 | H241 | 67.1° | 50.3° |
| C26 | C25 | C24 | H242 | 175.4° | 169.7° |
| C26 | C25 | H251 | H252 | 120.6° | 119.8° |
| C25 | C26 | H261 | H262 | 122.2° | 120.2° |
| C26 | S1 | O4 | O5 | 134.1° | 125.2° |
| C26 | S1 | O4 | C27 | 109.5° | 109.4° |
| C26 | S1 | O5 | C27 | 110.3° | 109.5° |
| C26 | S1 | C27 | H271 | 178.0° | 174.1° |
| C26 | S1 | C27 | H272 | 60.6° | 65.6° |
| S1 | C26 | C25 | H251 | 174.2° | 176.2° |
| S1 | C26 | C25 | H252 | 53.8° | 56.5° |
| S1 | C26 | H261 | H262 | 122.3° | 120.2° |
| O4 | S1 | O5 | C27 | 119.2° | 125.3° |
| O4 | S1 | C27 | H271 | 68.0° | 59.8° |
| O4 | S1 | C27 | H272 | 170.6° | 179.9° |
| O4 | S1 | C26 | H261 | 159.4° | 179.9° |
| O4 | S1 | C26 | H262 | 79.0° | 59.8° |
| O5 | S1 | C27 | H271 | 64.0° | 71.5° |
| O5 | S1 | C27 | H272 | 57.4° | 48.8° |
| O5 | S1 | C26 | H261 | 60.5° | 48.9° |
| O5 | S1 | C26 | H262 | 61.1° | 71.4° |
| S1 | C27 | C23 | H23 | 65.2° | 56.5° |
| S1 | C27 | H271 | H272 | 122.0° | 120.2° |
| C27 | S1 | C26 | H261 | 47.9° | 65.6° |
| C27 | S1 | C26 | H262 | 169.5° | 174.2° |
| H1 | C1 | C2 | H2 | 0.1° | 0.3° |
| H4 | C4 | C5 | H5 | 0.4° | 0.1° |
| H13 | C13 | C12 | H121 | 62.2° | 60.5° |
| H13 | C13 | C12 | H122 | 57.5° | 59.9° |
| H13 | C13 | C14 | H141 | 62.9° | 60.2° |
| H13 | C13 | C14 | H142 | 57.3° | 60.3° |
| H111 | C11 | C12 | H121 | 0.7° | 0.0° |
| H111 | C11 | C12 | H122 | 119.1° | 120.3° |
| H112 | C11 | C12 | H121 | 120.9° | 120.2° |
| H112 | C11 | C12 | H122 | 1.1° | 0.2° |
| H151 | C15 | C14 | H141 | 123.0° | 120.2° |
| H151 | C15 | C14 | H142 | 2.9° | 0.2° |
| H152 | C15 | C14 | H141 | 3.2° | 0.1° |
| H152 | C15 | C14 | H142 | 116.9° | 120.3° |
| H17 | C17 | C18 | H18 | 1.6° | 0.0° |
| H21 | C21 | C20 | H20 | 1.2° | 0.1° |
| HB | N2 | C23 | H23 | 14.2° | 144.8° |
| H23 | C23 | C24 | H241 | 171.2° | 170.4° |
| H23 | C23 | C24 | H242 | 53.8° | 70.2° |
| H23 | C23 | C27 | H271 | 54.1° | 63.4° |
| H23 | C23 | C27 | H272 | 175.5° | 176.3° |
| H241 | C24 | C25 | H251 | 52.7° | 69.9° |
| H241 | C24 | C25 | H252 | 173.1° | 170.5° |
| H242 | C24 | C25 | H251 | 64.8° | 49.5° |
| H242 | C24 | C25 | H252 | 55.6° | 70.2° |
| H251 | C25 | C26 | H261 | 66.6° | 63.9° |
| H251 | C25 | C26 | H262 | 54.9° | 56.4° |
| H252 | C25 | C26 | H261 | 173.0° | 176.3° |
| H252 | C25 | C26 | H262 | 65.5° | 63.4° |
