GW4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | sing | 1.34Å | 1.36Å | Aromatic |
| O | C2 | sing | 1.35Å | 1.36Å | Aromatic |
| C | C4 | sing | 1.48Å | 1.44Å | Aromatic |
| C | N | doub | 1.31Å | 1.32Å | Aromatic |
| N | C1 | sing | 1.34Å | 1.37Å | Aromatic |
| C1 | C2 | doub | 1.35Å | 1.37Å | Aromatic |
| C1 | C33 | sing | 1.51Å | 1.46Å | |
| C2 | C3 | sing | 1.51Å | 1.48Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C3 | H33 | sing | 1.09Å | 1.10Å | |
| C4 | C9 | doub | 1.40Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N1 | C19 | sing | 1.39Å | 1.42Å | |
| N1 | C10 | sing | 1.47Å | 1.46Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C10 | C12 | sing | 1.53Å | 1.51Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | N2 | sing | 1.46Å | 1.44Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| N2 | C34 | sing | 1.35Å | 1.38Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C12 | C13 | sing | 1.51Å | 1.48Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | C18 | doub | 1.39Å | 1.38Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | O1 | sing | 1.36Å | 1.38Å | |
| O1 | C32 | sing | 1.43Å | 1.42Å | |
| C19 | C20 | sing | 1.40Å | 1.39Å | Aromatic |
| C19 | C24 | doub | 1.39Å | 1.38Å | Aromatic |
| C20 | C31 | sing | 1.47Å | 1.47Å | |
| C20 | C21 | doub | 1.40Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.37Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | C23 | doub | 1.39Å | 1.37Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | C26 | sing | 1.40Å | 1.38Å | Aromatic |
| C25 | C31 | sing | 1.48Å | 1.47Å | |
| C25 | C30 | doub | 1.40Å | 1.38Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | C28 | sing | 1.38Å | 1.38Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | C29 | doub | 1.38Å | 1.38Å | Aromatic |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C29 | C30 | sing | 1.38Å | 1.37Å | Aromatic |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C31 | O2 | doub | 1.22Å | 1.22Å | |
| C32 | C33 | sing | 1.53Å | 1.51Å | |
| C32 | H321 | sing | 1.09Å | 1.10Å | |
| C32 | H322 | sing | 1.09Å | 1.10Å | |
| C33 | H331 | sing | 1.09Å | 1.10Å | |
| C33 | H332 | sing | 1.09Å | 1.10Å | |
| C34 | O3 | doub | 1.21Å | 1.22Å | |
| C34 | C35 | sing | 1.51Å | 1.49Å | |
| C35 | H351 | sing | 1.09Å | 1.10Å | |
| C35 | H352 | sing | 1.09Å | 1.10Å | |
| C35 | H353 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C2 | 103.8° | 107.7° |
| O | C | C4 | 115.1° | 125.7° |
| O | C | N | 115.2° | 108.5° |
| O | C2 | C1 | 107.8° | 107.2° |
| O | C2 | C3 | 117.4° | 126.4° |
| C4 | C | N | 129.7° | 125.7° |
| C | C4 | C9 | 120.1° | 120.2° |
| C | C4 | C5 | 120.2° | 120.1° |
| C | N | C1 | 102.9° | 108.7° |
| N | C1 | C2 | 110.3° | 107.9° |
| N | C1 | C33 | 120.5° | 126.1° |
| C2 | C1 | C33 | 129.3° | 126.1° |
| C1 | C2 | C3 | 134.8° | 126.4° |
| C1 | C33 | C32 | 109.3° | 109.5° |
| C1 | C33 | H331 | 109.5° | 109.5° |
| C1 | C33 | H332 | 109.6° | 109.5° |
| C2 | C3 | H31 | 109.5° | 109.4° |
| C2 | C3 | H32 | 109.5° | 109.4° |
| C2 | C3 | H33 | 109.5° | 109.4° |
| H31 | C3 | H32 | 109.5° | 109.5° |
| H31 | C3 | H33 | 109.4° | 109.5° |
| H32 | C3 | H33 | 109.5° | 109.4° |
| C9 | C4 | C5 | 119.7° | 119.7° |
| C4 | C9 | C8 | 120.1° | 119.9° |
| C4 | C9 | H9 | 120.0° | 120.1° |
| C4 | C5 | C6 | 120.5° | 119.8° |
| C4 | C5 | H5 | 119.8° | 120.1° |
| C6 | C5 | H5 | 119.7° | 120.1° |
| C5 | C6 | C7 | 119.4° | 120.2° |
| C5 | C6 | H6 | 120.3° | 119.9° |
| C7 | C6 | H6 | 120.3° | 120.0° |
| C6 | C7 | C8 | 120.3° | 120.3° |
| C6 | C7 | H7 | 119.8° | 119.8° |
| C8 | C7 | H7 | 119.9° | 119.9° |
| C7 | C8 | C9 | 119.9° | 120.1° |
| C7 | C8 | H8 | 120.0° | 119.9° |
| C9 | C8 | H8 | 120.1° | 120.0° |
| C8 | C9 | H9 | 119.9° | 120.0° |
| C19 | N1 | C10 | 115.6° | 120.0° |
| C19 | N1 | HN1 | 107.4° | 120.0° |
| N1 | C19 | C20 | 122.1° | 120.2° |
| N1 | C19 | C24 | 122.1° | 120.2° |
| C10 | N1 | HN1 | 107.5° | 120.0° |
| N1 | C10 | C12 | 109.4° | 109.5° |
| N1 | C10 | C11 | 109.9° | 109.4° |
| N1 | C10 | H10 | 108.8° | 109.5° |
| C12 | C10 | C11 | 107.9° | 109.5° |
| C12 | C10 | H10 | 110.7° | 109.5° |
| C10 | C12 | C13 | 109.3° | 109.5° |
| C10 | C12 | H121 | 109.5° | 109.5° |
| C10 | C12 | H122 | 109.6° | 109.5° |
| C11 | C10 | H10 | 110.2° | 109.5° |
| C10 | C11 | N2 | 111.2° | 109.5° |
| C10 | C11 | H111 | 108.9° | 109.4° |
| C10 | C11 | H112 | 108.5° | 109.5° |
| N2 | C11 | H111 | 108.9° | 109.5° |
| N2 | C11 | H112 | 108.5° | 109.5° |
| C11 | N2 | C34 | 121.3° | 120.0° |
| C11 | N2 | HN2 | 119.3° | 120.0° |
| H111 | C11 | H112 | 110.9° | 109.5° |
| C34 | N2 | HN2 | 119.4° | 119.9° |
| N2 | C34 | O3 | 126.6° | 120.0° |
| N2 | C34 | C35 | 112.0° | 120.0° |
| C13 | C12 | H121 | 109.5° | 109.5° |
| C13 | C12 | H122 | 109.6° | 109.5° |
| C12 | C13 | C14 | 120.0° | 119.9° |
| C12 | C13 | C15 | 119.7° | 120.0° |
| H121 | C12 | H122 | 109.4° | 109.5° |
| C14 | C13 | C15 | 120.3° | 120.1° |
| C13 | C14 | C16 | 120.2° | 120.1° |
| C13 | C14 | H14 | 119.9° | 120.0° |
| C13 | C15 | C17 | 119.9° | 120.1° |
| C13 | C15 | H15 | 120.0° | 120.0° |
| C16 | C14 | H14 | 119.9° | 120.0° |
| C14 | C16 | C18 | 119.4° | 119.9° |
| C14 | C16 | H16 | 120.3° | 120.0° |
| C17 | C15 | H15 | 120.0° | 120.0° |
| C15 | C17 | C18 | 119.6° | 119.9° |
| C15 | C17 | H17 | 120.2° | 120.0° |
| C18 | C16 | H16 | 120.3° | 120.1° |
| C16 | C18 | C17 | 120.7° | 119.9° |
| C16 | C18 | O1 | 115.5° | 120.0° |
| C18 | C17 | H17 | 120.2° | 120.1° |
| C17 | C18 | O1 | 123.9° | 120.0° |
| C18 | O1 | C32 | 111.6° | 117.0° |
| O1 | C32 | C33 | 106.4° | 109.5° |
| O1 | C32 | H321 | 110.5° | 109.4° |
| O1 | C32 | H322 | 111.2° | 109.5° |
| C20 | C19 | C24 | 115.8° | 119.6° |
| C19 | C20 | C31 | 120.6° | 120.2° |
| C19 | C20 | C21 | 121.8° | 119.6° |
| C19 | C24 | C23 | 122.6° | 120.0° |
| C19 | C24 | H24 | 118.7° | 120.0° |
| C31 | C20 | C21 | 117.6° | 120.2° |
| C20 | C31 | C25 | 119.1° | 120.0° |
| C20 | C31 | O2 | 121.2° | 120.1° |
| C20 | C21 | C22 | 120.9° | 119.9° |
| C20 | C21 | H21 | 119.6° | 120.0° |
| C22 | C21 | H21 | 119.6° | 120.1° |
| C21 | C22 | C23 | 118.4° | 120.4° |
| C21 | C22 | H22 | 120.8° | 119.8° |
| C23 | C22 | H22 | 120.8° | 119.8° |
| C22 | C23 | C24 | 120.5° | 120.5° |
| C22 | C23 | H23 | 119.8° | 119.8° |
| C24 | C23 | H23 | 119.8° | 119.7° |
| C23 | C24 | H24 | 118.7° | 120.0° |
| C26 | C25 | C31 | 118.2° | 120.2° |
| C26 | C25 | C30 | 121.1° | 119.7° |
| C25 | C26 | C27 | 119.6° | 119.8° |
| C25 | C26 | H26 | 120.2° | 120.1° |
| C31 | C25 | C30 | 120.7° | 120.1° |
| C25 | C31 | O2 | 119.7° | 120.0° |
| C25 | C30 | C29 | 119.0° | 119.8° |
| C25 | C30 | H30 | 120.5° | 120.1° |
| C27 | C26 | H26 | 120.2° | 120.1° |
| C26 | C27 | C28 | 119.5° | 120.2° |
| C26 | C27 | H27 | 120.2° | 119.9° |
| C28 | C27 | H27 | 120.2° | 119.9° |
| C27 | C28 | C29 | 120.6° | 120.3° |
| C27 | C28 | H28 | 119.7° | 119.9° |
| C29 | C28 | H28 | 119.7° | 119.8° |
| C28 | C29 | C30 | 120.1° | 120.1° |
| C28 | C29 | H29 | 119.9° | 119.9° |
| C30 | C29 | H29 | 119.9° | 119.9° |
| C29 | C30 | H30 | 120.5° | 120.1° |
| C33 | C32 | H321 | 110.5° | 109.5° |
| C33 | C32 | H322 | 111.1° | 109.5° |
| C32 | C33 | H331 | 109.5° | 109.5° |
| C32 | C33 | H332 | 109.5° | 109.5° |
| H321 | C32 | H322 | 107.2° | 109.5° |
| H331 | C33 | H332 | 109.4° | 109.4° |
| O3 | C34 | C35 | 121.4° | 120.0° |
| C34 | C35 | H351 | 109.5° | 109.5° |
| C34 | C35 | H352 | 109.5° | 109.5° |
| C34 | C35 | H353 | 109.5° | 109.5° |
| H351 | C35 | H352 | 109.5° | 109.4° |
| H351 | C35 | H353 | 109.5° | 109.4° |
| H352 | C35 | H353 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | C4 | N | 178.8° | 179.9° |
| O | C | N | C1 | 0.3° | 0.1° |
| C | O | C2 | C1 | 0.3° | 0.0° |
| C | O | C2 | C3 | 179.9° | 180.0° |
| O | C | C4 | C9 | 6.4° | 0.1° |
| O | C | C4 | C5 | 172.1° | 179.7° |
| C2 | O | C | C4 | 179.4° | 180.0° |
| C2 | O | C | N | 0.4° | 0.0° |
| O | C2 | C1 | N | 0.1° | 0.0° |
| O | C2 | C1 | C3 | 179.8° | 180.0° |
| O | C2 | C1 | C33 | 179.6° | 180.0° |
| O | C2 | C3 | H31 | 67.3° | 0.0° |
| O | C2 | C3 | H32 | 52.7° | 120.1° |
| O | C2 | C3 | H33 | 172.7° | 120.0° |
| C4 | C | N | C1 | 179.1° | 180.0° |
| C | C4 | C9 | C5 | 178.5° | 179.7° |
| C | C4 | C5 | C6 | 178.8° | 180.0° |
| C | C4 | C5 | H5 | 1.2° | 0.0° |
| C | C4 | C9 | C8 | 178.4° | 179.7° |
| C | C4 | C9 | H9 | 1.6° | 0.1° |
| C | N | C1 | C2 | 0.1° | 0.0° |
| C | N | C1 | C33 | 179.5° | 180.0° |
| N | C | C4 | C9 | 174.8° | 180.0° |
| N | C | C4 | C5 | 6.7° | 0.4° |
| N | C1 | C2 | C33 | 179.5° | 180.0° |
| N | C1 | C2 | C3 | 179.9° | 180.0° |
| N | C1 | C33 | C32 | 97.0° | 90.0° |
| N | C1 | C33 | H331 | 23.0° | 150.0° |
| N | C1 | C33 | H332 | 142.9° | 30.0° |
| C1 | C2 | C3 | H31 | 112.4° | 179.9° |
| C1 | C2 | C3 | H32 | 127.6° | 59.9° |
| C1 | C2 | C3 | H33 | 7.5° | 60.0° |
| C2 | C1 | C33 | C32 | 82.4° | 90.0° |
| C2 | C1 | C33 | H331 | 157.6° | 30.0° |
| C2 | C1 | C33 | H332 | 37.6° | 150.0° |
| C33 | C1 | C2 | C3 | 0.6° | 0.0° |
| C1 | C33 | C32 | O1 | 72.8° | 180.0° |
| C1 | C33 | C32 | H331 | 120.0° | 120.0° |
| C1 | C33 | C32 | H332 | 120.1° | 120.0° |
| C1 | C33 | C32 | H321 | 167.2° | 60.1° |
| C1 | C33 | C32 | H322 | 48.4° | 60.0° |
| C1 | C33 | H331 | H332 | 120.1° | 120.0° |
| C2 | C3 | H31 | H32 | 120.0° | 120.0° |
| C2 | C3 | H31 | H33 | 120.0° | 120.0° |
| C2 | C3 | H32 | H33 | 120.0° | 119.9° |
| H31 | C3 | H32 | H33 | 120.0° | 120.1° |
| C9 | C4 | C5 | C6 | 0.3° | 0.3° |
| C9 | C4 | C5 | H5 | 179.7° | 179.7° |
| C4 | C9 | C8 | C7 | 0.2° | 0.6° |
| C4 | C9 | C8 | H9 | 180.0° | 179.7° |
| C4 | C9 | C8 | H8 | 179.7° | 179.7° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.6° | 0.0° |
| C4 | C5 | C6 | H6 | 179.4° | 180.0° |
| C5 | C4 | C9 | C8 | 0.1° | 0.6° |
| C5 | C4 | C9 | H9 | 179.9° | 179.7° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.5° | 0.0° |
| C5 | C6 | C7 | H7 | 179.5° | 180.0° |
| H5 | C5 | C6 | C7 | 179.4° | 180.0° |
| H5 | C5 | C6 | H6 | 0.6° | 0.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.0° | 0.3° |
| C6 | C7 | C8 | H8 | 180.0° | 179.9° |
| H6 | C6 | C7 | C8 | 179.5° | 180.0° |
| H6 | C6 | C7 | H7 | 0.5° | 0.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.8° |
| C7 | C8 | C9 | H9 | 179.8° | 179.7° |
| H7 | C7 | C8 | C9 | 180.0° | 179.7° |
| H7 | C7 | C8 | H8 | 0.0° | 0.1° |
| H8 | C8 | C9 | H9 | 0.2° | 0.0° |
| C19 | N1 | C10 | HN1 | 120.0° | 180.0° |
| C19 | N1 | C10 | C12 | 162.9° | 138.9° |
| C19 | N1 | C10 | C11 | 78.7° | 101.1° |
| C19 | N1 | C10 | H10 | 42.0° | 18.9° |
| N1 | C19 | C20 | C24 | 179.5° | 179.7° |
| N1 | C19 | C20 | C31 | 0.4° | 0.0° |
| N1 | C19 | C20 | C21 | 179.5° | 180.0° |
| N1 | C19 | C24 | C23 | 179.9° | 179.7° |
| N1 | C19 | C24 | H24 | 0.1° | 0.0° |
| N1 | C10 | C12 | C11 | 119.6° | 120.0° |
| N1 | C10 | C12 | H10 | 119.8° | 120.0° |
| N1 | C10 | C11 | H10 | 119.8° | 120.0° |
| N1 | C10 | C11 | N2 | 168.4° | 54.3° |
| N1 | C10 | C11 | H111 | 71.6° | 174.3° |
| N1 | C10 | C11 | H112 | 49.1° | 65.7° |
| N1 | C10 | C12 | C13 | 52.0° | 65.0° |
| N1 | C10 | C12 | H121 | 68.0° | 55.0° |
| N1 | C10 | C12 | H122 | 172.1° | 175.0° |
| C10 | N1 | C19 | C20 | 178.5° | 170.4° |
| C10 | N1 | C19 | C24 | 2.0° | 9.9° |
| HN1 | N1 | C10 | C12 | 43.0° | 41.1° |
| HN1 | N1 | C10 | C11 | 161.3° | 78.9° |
| HN1 | N1 | C10 | H10 | 78.0° | 161.1° |
| HN1 | N1 | C19 | C20 | 61.5° | 9.6° |
| HN1 | N1 | C19 | C24 | 117.9° | 170.2° |
| C12 | C10 | C11 | H10 | 120.9° | 120.0° |
| C12 | C10 | C11 | N2 | 72.4° | 174.3° |
| C12 | C10 | C11 | H111 | 47.6° | 65.7° |
| C12 | C10 | C11 | H112 | 168.4° | 54.3° |
| C10 | C12 | C13 | H121 | 120.0° | 120.0° |
| C10 | C12 | C13 | H122 | 120.1° | 120.0° |
| C10 | C12 | H121 | H122 | 120.1° | 120.0° |
| C10 | C12 | C13 | C14 | 93.0° | 90.0° |
| C10 | C12 | C13 | C15 | 87.2° | 90.3° |
| C10 | C11 | N2 | H111 | 120.0° | 119.9° |
| C10 | C11 | N2 | H112 | 119.3° | 120.0° |
| C10 | C11 | H111 | H112 | 119.3° | 120.0° |
| C10 | C11 | N2 | C34 | 92.0° | 177.8° |
| C10 | C11 | N2 | HN2 | 88.0° | 2.2° |
| C11 | C10 | C12 | C13 | 171.6° | 175.0° |
| C11 | C10 | C12 | H121 | 51.6° | 65.0° |
| C11 | C10 | C12 | H122 | 68.3° | 55.0° |
| H10 | C10 | C11 | N2 | 48.6° | 65.7° |
| H10 | C10 | C11 | H111 | 168.5° | 54.3° |
| H10 | C10 | C11 | H112 | 70.7° | 174.3° |
| H10 | C10 | C12 | C13 | 67.8° | 55.0° |
| H10 | C10 | C12 | H121 | 172.2° | 175.0° |
| H10 | C10 | C12 | H122 | 52.3° | 65.0° |
| N2 | C11 | H111 | H112 | 119.3° | 120.0° |
| C11 | N2 | C34 | HN2 | 180.0° | 180.0° |
| C11 | N2 | C34 | O3 | 3.7° | 0.0° |
| C11 | N2 | C34 | C35 | 176.2° | 180.0° |
| H111 | C11 | N2 | C34 | 148.0° | 57.9° |
| H111 | C11 | N2 | HN2 | 31.9° | 122.2° |
| H112 | C11 | N2 | C34 | 27.3° | 62.2° |
| H112 | C11 | N2 | HN2 | 152.7° | 117.8° |
| N2 | C34 | O3 | C35 | 179.9° | 179.9° |
| N2 | C34 | C35 | H351 | 94.8° | 90.0° |
| N2 | C34 | C35 | H352 | 145.2° | 150.0° |
| N2 | C34 | C35 | H353 | 25.2° | 29.9° |
| HN2 | N2 | C34 | O3 | 176.3° | 179.9° |
| HN2 | N2 | C34 | C35 | 3.8° | 0.0° |
| C13 | C12 | H121 | H122 | 120.1° | 120.0° |
| C12 | C13 | C14 | C15 | 179.8° | 179.7° |
| C12 | C13 | C14 | C16 | 179.9° | 180.0° |
| C12 | C13 | C14 | H14 | 0.2° | 0.1° |
| C12 | C13 | C15 | C17 | 179.8° | 180.0° |
| C12 | C13 | C15 | H15 | 0.2° | 0.0° |
| H121 | C12 | C13 | C14 | 27.0° | 30.0° |
| H121 | C12 | C13 | C15 | 152.8° | 149.7° |
| H122 | C12 | C13 | C14 | 147.0° | 150.0° |
| H122 | C12 | C13 | C15 | 32.8° | 29.7° |
| C13 | C14 | C16 | H14 | 180.0° | 179.9° |
| C14 | C13 | C15 | C17 | 0.0° | 0.3° |
| C14 | C13 | C15 | H15 | 180.0° | 179.7° |
| C13 | C14 | C16 | C18 | 0.0° | 0.0° |
| C13 | C14 | C16 | H16 | 180.0° | 179.9° |
| C15 | C13 | C14 | C16 | 0.1° | 0.3° |
| C15 | C13 | C14 | H14 | 179.9° | 179.8° |
| C13 | C15 | C17 | H15 | 180.0° | 180.0° |
| C13 | C15 | C17 | C18 | 0.2° | 0.0° |
| C13 | C15 | C17 | H17 | 179.8° | 180.0° |
| C14 | C16 | C18 | H16 | 180.0° | 179.9° |
| C14 | C16 | C18 | C17 | 0.1° | 0.3° |
| C14 | C16 | C18 | O1 | 179.8° | 180.0° |
| H14 | C14 | C16 | C18 | 180.0° | 179.9° |
| H14 | C14 | C16 | H16 | 0.0° | 0.0° |
| C15 | C17 | C18 | C16 | 0.2° | 0.3° |
| C15 | C17 | C18 | H17 | 180.0° | 180.0° |
| C15 | C17 | C18 | O1 | 179.7° | 180.0° |
| H15 | C15 | C17 | C18 | 179.8° | 180.0° |
| H15 | C15 | C17 | H17 | 0.2° | 0.0° |
| C16 | C18 | C17 | O1 | 179.9° | 179.7° |
| C16 | C18 | C17 | H17 | 179.7° | 179.7° |
| C16 | C18 | O1 | C32 | 175.1° | 180.0° |
| H16 | C16 | C18 | C17 | 179.9° | 179.7° |
| H16 | C16 | C18 | O1 | 0.2° | 0.1° |
| C17 | C18 | O1 | C32 | 4.8° | 0.4° |
| H17 | C17 | C18 | O1 | 0.3° | 0.0° |
| C18 | O1 | C32 | C33 | 172.8° | 180.0° |
| C18 | O1 | C32 | H321 | 52.8° | 60.1° |
| C18 | O1 | C32 | H322 | 66.1° | 59.9° |
| O1 | C32 | C33 | H321 | 120.0° | 119.9° |
| O1 | C32 | C33 | H322 | 121.2° | 120.1° |
| O1 | C32 | H321 | H322 | 121.3° | 120.0° |
| O1 | C32 | C33 | H331 | 167.2° | 59.9° |
| O1 | C32 | C33 | H332 | 47.3° | 60.0° |
| C19 | C20 | C31 | C21 | 179.9° | 179.9° |
| C19 | C20 | C21 | C22 | 0.4° | 0.0° |
| C19 | C20 | C21 | H21 | 179.6° | 180.0° |
| C20 | C19 | C24 | C23 | 0.4° | 0.6° |
| C20 | C19 | C24 | H24 | 179.6° | 179.7° |
| C19 | C20 | C31 | C25 | 169.0° | 72.6° |
| C19 | C20 | C31 | O2 | 11.1° | 107.4° |
| C24 | C19 | C20 | C31 | 179.8° | 179.8° |
| C24 | C19 | C20 | C21 | 0.0° | 0.3° |
| C19 | C24 | C23 | C22 | 0.4° | 0.6° |
| C19 | C24 | C23 | H24 | 180.0° | 179.7° |
| C19 | C24 | C23 | H23 | 179.6° | 179.7° |
| C31 | C20 | C21 | C22 | 179.8° | 180.0° |
| C31 | C20 | C21 | H21 | 0.3° | 0.1° |
| C20 | C31 | C25 | C26 | 133.9° | 173.1° |
| C20 | C31 | C25 | O2 | 179.9° | 180.0° |
| C20 | C31 | C25 | C30 | 46.2° | 6.6° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.4° | 0.1° |
| C20 | C21 | C22 | H22 | 179.6° | 180.0° |
| C21 | C20 | C31 | C25 | 11.1° | 107.5° |
| C21 | C20 | C31 | O2 | 168.8° | 72.5° |
| C21 | C22 | C23 | H22 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 0.0° | 0.4° |
| C21 | C22 | C23 | H23 | 180.0° | 180.0° |
| H21 | C21 | C22 | C23 | 179.6° | 180.0° |
| H21 | C21 | C22 | H22 | 0.4° | 0.0° |
| C22 | C23 | C24 | H23 | 180.0° | 179.7° |
| C22 | C23 | C24 | H24 | 179.6° | 179.7° |
| H22 | C22 | C23 | C24 | 180.0° | 179.7° |
| H22 | C22 | C23 | H23 | 0.0° | 0.1° |
| H23 | C23 | C24 | H24 | 0.4° | 0.0° |
| C26 | C25 | C31 | C30 | 179.9° | 179.8° |
| C25 | C26 | C27 | H26 | 180.0° | 179.9° |
| C25 | C26 | C27 | C28 | 0.3° | 0.1° |
| C25 | C26 | C27 | H27 | 179.7° | 180.0° |
| C26 | C25 | C30 | C29 | 0.2° | 0.6° |
| C26 | C25 | C30 | H30 | 179.8° | 179.9° |
| C26 | C25 | C31 | O2 | 46.0° | 6.8° |
| C31 | C25 | C26 | C27 | 179.8° | 180.0° |
| C31 | C25 | C26 | H26 | 0.2° | 0.0° |
| C31 | C25 | C30 | C29 | 179.9° | 179.7° |
| C31 | C25 | C30 | H30 | 0.1° | 0.3° |
| C30 | C25 | C26 | C27 | 0.1° | 0.2° |
| C30 | C25 | C26 | H26 | 179.9° | 179.7° |
| C25 | C30 | C29 | C28 | 0.2° | 0.6° |
| C25 | C30 | C29 | H30 | 180.0° | 179.4° |
| C25 | C30 | C29 | H29 | 179.8° | 179.7° |
| C30 | C25 | C31 | O2 | 133.9° | 173.4° |
| C26 | C27 | C28 | H27 | 180.0° | 179.9° |
| C26 | C27 | C28 | C29 | 0.3° | 0.0° |
| C26 | C27 | C28 | H28 | 179.7° | 179.9° |
| H26 | C26 | C27 | C28 | 179.7° | 180.0° |
| H26 | C26 | C27 | H27 | 0.3° | 0.1° |
| C27 | C28 | C29 | H28 | 180.0° | 179.9° |
| C27 | C28 | C29 | C30 | 0.0° | 0.3° |
| C27 | C28 | C29 | H29 | 180.0° | 180.0° |
| H27 | C27 | C28 | C29 | 179.8° | 179.9° |
| H27 | C27 | C28 | H28 | 0.3° | 0.0° |
| C28 | C29 | C30 | H29 | 180.0° | 179.7° |
| C28 | C29 | C30 | H30 | 179.8° | 180.0° |
| H28 | C28 | C29 | C30 | 180.0° | 179.8° |
| H28 | C28 | C29 | H29 | 0.0° | 0.1° |
| H29 | C29 | C30 | H30 | 0.2° | 0.3° |
| C33 | C32 | H321 | H322 | 121.2° | 120.0° |
| C32 | C33 | H331 | H332 | 120.0° | 120.0° |
| H321 | C32 | C33 | H331 | 47.2° | 60.0° |
| H321 | C32 | C33 | H332 | 72.7° | 179.9° |
| H322 | C32 | C33 | H331 | 71.6° | NaN° |
| H322 | C32 | C33 | H332 | 168.4° | 60.0° |
| O3 | C34 | C35 | H351 | 85.1° | 90.0° |
| O3 | C34 | C35 | H352 | 34.9° | 29.9° |
| O3 | C34 | C35 | H353 | 154.9° | 150.0° |
| C34 | C35 | H351 | H352 | 120.0° | 120.0° |
| C34 | C35 | H351 | H353 | 120.0° | 120.0° |
| C34 | C35 | H352 | H353 | 120.0° | 120.1° |
| H351 | C35 | H352 | H353 | 120.0° | 120.0° |
