C8D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C6 | doub | 1.22Å | 1.20Å | |
| C6 | O2 | sing | 1.35Å | 1.33Å | |
| C6 | N1 | sing | 1.35Å | 1.36Å | |
| O2 | C7 | sing | 1.45Å | 1.44Å | |
| C7 | C8 | sing | 1.54Å | 1.53Å | |
| C7 | C11 | sing | 1.55Å | 1.54Å | |
| C8 | C9 | sing | 1.54Å | 1.54Å | |
| C9 | C10 | sing | 1.54Å | 1.53Å | |
| C10 | C11 | sing | 1.55Å | 1.54Å | |
| N1 | C5 | sing | 1.47Å | 1.47Å | |
| C5 | C2 | sing | 1.53Å | 1.58Å | |
| C5 | C12 | sing | 1.51Å | 1.56Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | C4 | sing | 1.53Å | 1.53Å | |
| C12 | O3 | doub | 1.21Å | 1.23Å | |
| C12 | N2 | sing | 1.35Å | 1.38Å | |
| N2 | C16 | sing | 1.47Å | 1.48Å | |
| N2 | C13 | sing | 1.48Å | 1.46Å | |
| C16 | C17 | sing | 1.51Å | 1.54Å | |
| C16 | C15 | sing | 1.54Å | 1.53Å | |
| C17 | N3 | sing | 1.35Å | 1.37Å | |
| C17 | O4 | doub | 1.21Å | 1.24Å | |
| N3 | C18 | sing | 1.47Å | 1.47Å | |
| C18 | C19 | sing | 1.53Å | 1.56Å | |
| C18 | B | sing | 1.57Å | 1.59Å | |
| C19 | C20 | sing | 1.53Å | 1.55Å | |
| C20 | O5 | sing | 1.43Å | 1.41Å | |
| B | O6 | sing | 1.42Å | 1.33Å | |
| B | O8 | sing | 1.27Å | 1.53Å | |
| C13 | C14 | sing | 1.55Å | 1.55Å | |
| C14 | C15 | sing | 1.55Å | 1.54Å | |
| C14 | O7 | sing | 1.43Å | 1.44Å | |
| O7 | C21 | sing | 1.35Å | 1.41Å | |
| C21 | N4 | sing | 1.32Å | 1.36Å | Aromatic |
| C21 | C29 | doub | 1.41Å | 1.42Å | Aromatic |
| N4 | C22 | doub | 1.33Å | 1.36Å | Aromatic |
| C22 | C23 | sing | 1.36Å | 1.40Å | Aromatic |
| C23 | C24 | doub | 1.41Å | 1.41Å | Aromatic |
| C24 | C29 | sing | 1.42Å | 1.43Å | Aromatic |
| C24 | C25 | sing | 1.40Å | 1.42Å | Aromatic |
| C29 | C28 | sing | 1.40Å | 1.42Å | Aromatic |
| C25 | C26 | doub | 1.36Å | 1.41Å | Aromatic |
| C26 | C27 | sing | 1.39Å | 1.42Å | Aromatic |
| C27 | C28 | doub | 1.36Å | 1.42Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H81C | sing | 1.09Å | 1.10Å | |
| C8 | H82C | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C9 | H91C | sing | 1.09Å | 1.10Å | |
| C9 | H92C | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å | |
| C3 | H33C | sing | 1.09Å | 1.10Å | |
| C4 | H41C | sing | 1.09Å | 1.10Å | |
| C4 | H42C | sing | 1.09Å | 1.10Å | |
| C4 | H43C | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| O5 | HA | sing | 0.97Å | 0.95Å | |
| O6 | H6 | sing | 0.97Å | 0.95Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C6 | O2 | 120.7° | 120.0° |
| O1 | C6 | N1 | 124.6° | 120.0° |
| O2 | C6 | N1 | 114.7° | 120.0° |
| C6 | O2 | C7 | 121.0° | 117.0° |
| C6 | N1 | C5 | 120.3° | 120.0° |
| C6 | N1 | H1 | 119.8° | 120.1° |
| O2 | C7 | C8 | 110.6° | 110.5° |
| O2 | C7 | C11 | 113.7° | 110.5° |
| O2 | C7 | H7 | 104.5° | 110.4° |
| C8 | C7 | C11 | 105.6° | 104.2° |
| C7 | C8 | C9 | 106.9° | 106.6° |
| C8 | C7 | H7 | 112.9° | 110.4° |
| C7 | C8 | H81C | 110.4° | 110.0° |
| C7 | C8 | H82C | 110.9° | 110.1° |
| C7 | C11 | C10 | 106.3° | 102.8° |
| C11 | C7 | H7 | 109.7° | 110.6° |
| C7 | C11 | H111 | 110.6° | 110.7° |
| C7 | C11 | H112 | 111.2° | 110.7° |
| C8 | C9 | C10 | 107.8° | 106.6° |
| C9 | C8 | H81C | 110.3° | 110.0° |
| C9 | C8 | H82C | 110.9° | 110.1° |
| C8 | C9 | H91C | 110.0° | 110.0° |
| C8 | C9 | H92C | 110.4° | 110.0° |
| C9 | C10 | C11 | 106.3° | 104.2° |
| C10 | C9 | H91C | 110.0° | 110.1° |
| C10 | C9 | H92C | 110.4° | 110.0° |
| C9 | C10 | H101 | 110.6° | 110.5° |
| C9 | C10 | H102 | 111.3° | 110.5° |
| C10 | C11 | H111 | 110.5° | 110.8° |
| C10 | C11 | H112 | 111.2° | 110.7° |
| C11 | C10 | H101 | 110.5° | 110.5° |
| C11 | C10 | H102 | 111.2° | 110.5° |
| N1 | C5 | C2 | 115.8° | 109.5° |
| N1 | C5 | C12 | 104.2° | 109.5° |
| C5 | N1 | H1 | 119.9° | 119.9° |
| N1 | C5 | H5 | 109.1° | 109.5° |
| C2 | C5 | C12 | 110.0° | 109.5° |
| C5 | C2 | C1 | 113.0° | 109.5° |
| C5 | C2 | C3 | 111.0° | 109.4° |
| C5 | C2 | C4 | 113.4° | 109.5° |
| C2 | C5 | H5 | 103.2° | 109.4° |
| C5 | C12 | O3 | 118.5° | 120.0° |
| C5 | C12 | N2 | 119.5° | 120.0° |
| C12 | C5 | H5 | 115.0° | 109.5° |
| C1 | C2 | C3 | 108.1° | 109.5° |
| C1 | C2 | C4 | 105.7° | 109.5° |
| C2 | C1 | H11C | 109.5° | 109.5° |
| C2 | C1 | H12C | 109.5° | 109.5° |
| C2 | C1 | H13C | 109.4° | 109.4° |
| C3 | C2 | C4 | 105.2° | 109.5° |
| C2 | C3 | H31C | 109.5° | 109.5° |
| C2 | C3 | H32C | 109.4° | 109.4° |
| C2 | C3 | H33C | 109.5° | 109.4° |
| C2 | C4 | H41C | 109.5° | 109.5° |
| C2 | C4 | H42C | 109.5° | 109.5° |
| C2 | C4 | H43C | 109.4° | 109.5° |
| O3 | C12 | N2 | 121.9° | 120.0° |
| C12 | N2 | C16 | 122.9° | 125.7° |
| C12 | N2 | C13 | 126.2° | 125.7° |
| C16 | N2 | C13 | 110.9° | 108.6° |
| N2 | C16 | C17 | 112.8° | 109.9° |
| N2 | C16 | C15 | 103.9° | 107.3° |
| N2 | C16 | H16 | 109.8° | 109.9° |
| N2 | C13 | C14 | 101.6° | 104.8° |
| N2 | C13 | H131 | 112.2° | 110.3° |
| N2 | C13 | H132 | 113.8° | 110.3° |
| C17 | C16 | C15 | 105.6° | 109.9° |
| C16 | C17 | N3 | 114.5° | 120.0° |
| C16 | C17 | O4 | 119.2° | 120.0° |
| C17 | C16 | H16 | 108.2° | 109.8° |
| C16 | C15 | C14 | 103.8° | 103.0° |
| C15 | C16 | H16 | 116.5° | 110.0° |
| C16 | C15 | H151 | 111.4° | 110.7° |
| C16 | C15 | H152 | 112.6° | 110.7° |
| N3 | C17 | O4 | 126.3° | 120.0° |
| C17 | N3 | C18 | 120.6° | 120.0° |
| C17 | N3 | H3 | 119.7° | 120.0° |
| N3 | C18 | C19 | 111.5° | 109.5° |
| N3 | C18 | B | 115.6° | 109.4° |
| C18 | N3 | H3 | 119.7° | 120.0° |
| N3 | C18 | H18 | 102.4° | 109.4° |
| C19 | C18 | B | 105.0° | 109.5° |
| C18 | C19 | C20 | 111.1° | 109.5° |
| C19 | C18 | H18 | 113.4° | 109.5° |
| C18 | C19 | H191 | 108.9° | 109.5° |
| C18 | C19 | H192 | 108.5° | 109.5° |
| C18 | B | O6 | 124.4° | 120.0° |
| C18 | B | O8 | 106.5° | 120.0° |
| B | C18 | H18 | 109.2° | 109.5° |
| C19 | C20 | O5 | 105.0° | 109.4° |
| C20 | C19 | H191 | 108.9° | 109.5° |
| C20 | C19 | H192 | 108.6° | 109.5° |
| C19 | C20 | H201 | 111.0° | 109.4° |
| C19 | C20 | H202 | 112.0° | 109.4° |
| O5 | C20 | H201 | 111.0° | 109.5° |
| O5 | C20 | H202 | 111.9° | 109.5° |
| C20 | O5 | HA | 109.5° | 114.0° |
| O6 | B | O8 | 101.5° | 120.0° |
| B | O6 | H6 | 109.5° | 117.0° |
| C13 | C14 | C15 | 100.1° | 101.5° |
| C13 | C14 | O7 | 110.8° | 111.0° |
| C14 | C13 | H131 | 112.2° | 110.4° |
| C14 | C13 | H132 | 113.9° | 110.4° |
| C13 | C14 | H14 | 115.7° | 111.0° |
| C15 | C14 | O7 | 112.6° | 110.9° |
| C14 | C15 | H151 | 111.4° | 110.8° |
| C14 | C15 | H152 | 112.6° | 110.6° |
| C15 | C14 | H14 | 114.0° | 111.1° |
| C14 | O7 | C21 | 118.5° | 117.0° |
| O7 | C14 | H14 | 103.9° | 110.9° |
| O7 | C21 | N4 | 121.6° | 120.2° |
| O7 | C21 | C29 | 120.7° | 120.1° |
| N4 | C21 | C29 | 117.7° | 119.7° |
| C21 | N4 | C22 | 122.5° | 122.7° |
| C21 | C29 | C24 | 120.2° | 118.5° |
| C21 | C29 | C28 | 121.1° | 122.1° |
| N4 | C22 | C23 | 122.6° | 121.9° |
| N4 | C22 | H22 | 118.7° | 119.0° |
| C22 | C23 | C24 | 117.1° | 118.8° |
| C23 | C22 | H22 | 118.7° | 119.1° |
| C22 | C23 | H23 | 121.5° | 120.6° |
| C23 | C24 | C29 | 120.0° | 118.3° |
| C23 | C24 | C25 | 118.6° | 122.1° |
| C24 | C23 | H23 | 121.5° | 120.6° |
| C29 | C24 | C25 | 121.5° | 119.6° |
| C24 | C29 | C28 | 118.7° | 119.4° |
| C24 | C25 | C26 | 119.2° | 119.4° |
| C24 | C25 | H25 | 120.4° | 120.3° |
| C29 | C28 | C27 | 119.7° | 119.5° |
| C29 | C28 | H28 | 120.2° | 120.2° |
| C25 | C26 | C27 | 119.8° | 121.0° |
| C26 | C25 | H25 | 120.4° | 120.3° |
| C25 | C26 | H26 | 120.1° | 119.5° |
| C26 | C27 | C28 | 121.1° | 121.1° |
| C27 | C26 | H26 | 120.1° | 119.5° |
| C26 | C27 | H27 | 119.4° | 119.4° |
| C27 | C28 | H28 | 120.1° | 120.2° |
| C28 | C27 | H27 | 119.5° | 119.5° |
| H81C | C8 | H82C | 107.5° | 110.0° |
| H111 | C11 | H112 | 107.0° | 110.8° |
| H91C | C9 | H92C | 108.2° | 110.0° |
| H101 | C10 | H102 | 107.0° | 110.6° |
| H11C | C1 | H12C | 109.5° | 109.5° |
| H11C | C1 | H13C | 109.5° | 109.4° |
| H12C | C1 | H13C | 109.5° | 109.4° |
| H31C | C3 | H32C | 109.5° | 109.5° |
| H31C | C3 | H33C | 109.5° | 109.5° |
| H32C | C3 | H33C | 109.5° | 109.4° |
| H41C | C4 | H42C | 109.4° | 109.4° |
| H41C | C4 | H43C | 109.5° | 109.5° |
| H42C | C4 | H43C | 109.5° | 109.4° |
| H131 | C13 | H132 | 103.6° | 110.4° |
| H151 | C15 | H152 | 105.2° | 110.8° |
| H191 | C19 | H192 | 110.8° | 109.4° |
| H201 | C20 | H202 | 106.1° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C6 | O2 | N1 | 179.4° | 179.7° |
| O1 | C6 | O2 | C7 | 14.3° | 0.0° |
| O1 | C6 | N1 | C5 | 1.0° | 0.0° |
| O1 | C6 | N1 | H1 | 179.0° | 180.0° |
| C6 | O2 | C7 | C8 | 174.5° | 150.0° |
| C6 | O2 | C7 | C11 | 55.9° | 95.2° |
| O2 | C6 | N1 | C5 | 178.4° | 179.7° |
| O2 | C6 | N1 | H1 | 1.6° | 0.3° |
| C6 | O2 | C7 | H7 | 63.8° | 27.5° |
| N1 | C6 | O2 | C7 | 165.1° | 179.7° |
| C6 | N1 | C5 | H1 | 180.0° | 180.0° |
| C6 | N1 | C5 | C2 | 136.5° | 85.0° |
| C6 | N1 | C5 | C12 | 102.7° | 155.0° |
| C6 | N1 | C5 | H5 | 20.6° | 35.0° |
| O2 | C7 | C8 | C11 | 123.4° | 118.8° |
| O2 | C7 | C8 | H7 | 116.7° | 122.5° |
| O2 | C7 | C11 | H7 | 116.7° | 122.6° |
| O2 | C7 | C8 | C9 | 145.9° | 142.3° |
| O2 | C7 | C11 | C10 | 149.0° | 156.6° |
| O2 | C7 | C8 | H81C | 25.8° | 23.0° |
| O2 | C7 | C8 | H82C | 93.1° | 98.4° |
| O2 | C7 | C11 | H111 | 91.0° | 85.0° |
| O2 | C7 | C11 | H112 | 27.8° | 38.3° |
| C8 | C7 | C11 | H7 | 121.9° | 118.7° |
| C7 | C8 | C9 | H81C | 120.0° | 119.2° |
| C7 | C8 | C9 | H82C | 121.0° | 119.3° |
| C7 | C8 | C9 | C10 | 9.0° | 0.1° |
| C8 | C7 | C11 | C10 | 27.5° | 37.9° |
| C7 | C8 | H81C | H82C | 121.0° | 121.4° |
| C8 | C7 | C11 | H111 | 147.5° | 156.2° |
| C8 | C7 | C11 | H112 | 93.7° | 80.4° |
| C7 | C8 | C9 | H91C | 129.0° | 119.3° |
| C7 | C8 | C9 | H92C | 111.7° | 119.4° |
| C11 | C7 | C8 | C9 | 22.4° | 23.5° |
| C7 | C11 | C10 | C9 | 22.0° | 37.9° |
| C7 | C11 | C10 | H111 | 120.0° | 118.3° |
| C7 | C11 | C10 | H112 | 121.2° | 118.3° |
| C11 | C7 | C8 | H81C | 97.6° | 95.7° |
| C11 | C7 | C8 | H82C | 143.4° | 142.9° |
| C7 | C11 | H111 | H112 | 121.3° | 123.3° |
| C7 | C11 | C10 | H101 | 142.0° | 156.6° |
| C7 | C11 | C10 | H102 | 99.3° | 80.7° |
| C8 | C9 | C10 | H91C | 120.0° | 119.3° |
| C8 | C9 | C10 | H92C | 120.7° | 119.3° |
| C8 | C9 | C10 | C11 | 8.1° | 23.6° |
| C9 | C8 | C7 | H7 | 97.4° | 95.2° |
| C9 | C8 | H81C | H82C | 121.0° | 121.5° |
| C8 | C9 | H91C | H92C | 120.7° | 121.3° |
| C8 | C9 | C10 | H101 | 128.1° | 142.3° |
| C8 | C9 | C10 | H102 | 113.2° | 95.0° |
| C9 | C10 | C11 | H101 | 120.0° | 118.7° |
| C9 | C10 | C11 | H102 | 121.3° | 118.7° |
| C10 | C9 | C8 | H81C | 111.0° | 119.3° |
| C10 | C9 | C8 | H82C | 130.0° | 119.3° |
| C9 | C10 | C11 | H111 | 142.0° | 156.2° |
| C9 | C10 | C11 | H112 | 99.3° | 80.4° |
| C10 | C9 | H91C | H92C | 120.7° | 121.4° |
| C9 | C10 | H101 | H102 | 121.3° | 122.6° |
| C10 | C11 | C7 | H7 | 94.4° | 80.8° |
| C10 | C11 | H111 | H112 | 121.3° | 123.3° |
| C11 | C10 | C9 | H91C | 111.9° | 95.7° |
| C11 | C10 | C9 | H92C | 128.8° | 142.9° |
| C11 | C10 | H101 | H102 | 121.3° | 122.7° |
| N1 | C5 | C2 | C12 | 117.7° | 120.0° |
| N1 | C5 | C2 | H5 | 119.1° | 119.9° |
| N1 | C5 | C12 | H5 | 119.4° | 120.0° |
| N1 | C5 | C2 | C1 | 174.5° | 55.6° |
| N1 | C5 | C2 | C3 | 63.9° | 175.6° |
| N1 | C5 | C2 | C4 | 54.3° | 64.4° |
| N1 | C5 | C12 | O3 | 52.2° | 33.3° |
| N1 | C5 | C12 | N2 | 128.5° | 146.8° |
| C2 | C5 | C12 | H5 | 116.0° | 120.0° |
| C5 | C2 | C1 | C3 | 123.2° | 120.0° |
| C5 | C2 | C1 | C4 | 124.6° | 120.0° |
| C5 | C2 | C3 | C4 | 123.0° | 120.0° |
| C2 | C5 | C12 | O3 | 72.5° | 86.7° |
| C2 | C5 | C12 | N2 | 106.9° | 93.2° |
| C2 | C5 | N1 | H1 | 43.5° | 95.0° |
| C5 | C2 | C1 | H11C | 23.5° | 59.9° |
| C5 | C2 | C1 | H12C | 143.5° | 180.0° |
| C5 | C2 | C1 | H13C | 96.5° | 60.0° |
| C5 | C2 | C3 | H31C | 55.4° | 64.7° |
| C5 | C2 | C3 | H32C | 64.6° | 175.2° |
| C5 | C2 | C3 | H33C | 175.4° | 55.3° |
| C5 | C2 | C4 | H41C | 147.6° | 60.1° |
| C5 | C2 | C4 | H42C | 27.6° | 180.0° |
| C5 | C2 | C4 | H43C | 92.4° | 60.0° |
| C12 | C5 | C2 | C1 | 56.9° | 64.4° |
| C12 | C5 | C2 | C3 | 178.4° | 55.6° |
| C12 | C5 | C2 | C4 | 63.4° | 175.6° |
| C5 | C12 | O3 | N2 | 179.3° | 180.0° |
| C5 | C12 | N2 | C16 | 179.5° | 175.8° |
| C5 | C12 | N2 | C13 | 1.3° | 4.6° |
| C12 | C5 | N1 | H1 | 77.3° | 25.0° |
| C1 | C2 | C3 | C4 | 112.5° | 120.1° |
| C1 | C2 | C5 | H5 | 66.3° | 175.6° |
| C2 | C1 | H11C | H12C | 120.0° | 120.1° |
| C2 | C1 | H11C | H13C | 120.0° | 120.0° |
| C2 | C1 | H12C | H13C | 120.0° | 120.0° |
| C1 | C2 | C3 | H31C | 69.1° | 175.3° |
| C1 | C2 | C3 | H32C | 170.9° | 55.2° |
| C1 | C2 | C3 | H33C | 50.9° | 64.7° |
| C1 | C2 | C4 | H41C | 88.1° | 59.9° |
| C1 | C2 | C4 | H42C | 151.9° | 60.0° |
| C1 | C2 | C4 | H43C | 31.9° | 180.0° |
| C3 | C2 | C5 | H5 | 55.2° | 64.4° |
| C3 | C2 | C1 | H11C | 99.7° | 60.0° |
| C3 | C2 | C1 | H12C | 20.3° | 60.0° |
| C3 | C2 | C1 | H13C | 140.3° | 180.0° |
| C2 | C3 | H31C | H32C | 120.0° | 120.0° |
| C2 | C3 | H31C | H33C | 120.0° | 120.0° |
| C2 | C3 | H32C | H33C | 120.0° | 119.9° |
| C3 | C2 | C4 | H41C | 26.1° | 180.0° |
| C3 | C2 | C4 | H42C | 93.9° | 60.0° |
| C3 | C2 | C4 | H43C | 146.1° | 59.9° |
| C4 | C2 | C5 | H5 | 173.4° | 55.5° |
| C4 | C2 | C1 | H11C | 148.1° | 180.0° |
| C4 | C2 | C1 | H12C | 91.9° | 60.0° |
| C4 | C2 | C1 | H13C | 28.1° | 60.0° |
| C4 | C2 | C3 | H31C | 178.4° | 55.2° |
| C4 | C2 | C3 | H32C | 58.4° | 64.9° |
| C4 | C2 | C3 | H33C | 61.6° | 175.2° |
| C2 | C4 | H41C | H42C | 120.0° | 120.0° |
| C2 | C4 | H41C | H43C | 120.0° | 120.1° |
| C2 | C4 | H42C | H43C | 120.0° | 120.0° |
| O3 | C12 | N2 | C16 | 1.1° | 4.2° |
| O3 | C12 | N2 | C13 | 179.3° | 175.4° |
| O3 | C12 | C5 | H5 | 171.6° | 153.3° |
| C12 | N2 | C16 | C13 | 178.4° | 179.7° |
| C12 | N2 | C16 | C17 | 71.4° | 59.6° |
| C12 | N2 | C16 | C15 | 174.7° | 179.0° |
| C12 | N2 | C13 | C14 | 148.9° | 155.9° |
| N2 | C12 | C5 | H5 | 9.1° | 26.7° |
| C12 | N2 | C16 | H16 | 49.4° | 61.4° |
| C12 | N2 | C13 | H131 | 28.9° | 85.2° |
| C12 | N2 | C13 | H132 | 88.3° | 37.1° |
| N2 | C16 | C17 | C15 | 112.8° | 117.8° |
| N2 | C16 | C17 | H16 | 121.7° | 121.0° |
| N2 | C16 | C15 | H16 | 120.9° | 119.6° |
| N2 | C16 | C17 | N3 | 149.6° | 180.0° |
| N2 | C16 | C17 | O4 | 30.7° | 0.0° |
| C16 | N2 | C13 | C14 | 29.5° | 24.4° |
| N2 | C16 | C15 | C14 | 23.9° | 22.0° |
| C16 | N2 | C13 | H131 | 149.5° | 94.5° |
| C16 | N2 | C13 | H132 | 93.3° | 143.2° |
| N2 | C16 | C15 | H151 | 96.1° | 140.5° |
| N2 | C16 | C15 | H152 | 146.0° | 96.2° |
| C13 | N2 | C16 | C17 | 110.2° | 120.7° |
| C13 | N2 | C16 | C15 | 3.7° | 1.3° |
| N2 | C13 | C14 | H131 | 120.0° | 118.8° |
| N2 | C13 | C14 | H132 | 122.8° | 118.8° |
| N2 | C13 | C14 | C15 | 42.4° | 37.1° |
| N2 | C13 | C14 | O7 | 76.7° | 155.1° |
| C13 | N2 | C16 | H16 | 129.1° | 118.3° |
| N2 | C13 | H131 | H132 | 123.2° | 122.2° |
| N2 | C13 | C14 | H14 | 165.4° | 81.1° |
| C17 | C16 | C15 | H16 | 120.1° | 121.0° |
| C16 | C17 | N3 | O4 | 179.8° | 180.0° |
| C16 | C17 | N3 | C18 | 179.5° | 180.0° |
| C17 | C16 | C15 | C14 | 142.8° | 97.4° |
| C17 | C16 | C15 | H151 | 22.8° | 21.1° |
| C17 | C16 | C15 | H152 | 95.1° | 144.4° |
| C16 | C17 | N3 | H3 | 0.5° | 0.1° |
| C15 | C16 | C17 | N3 | 97.6° | 62.2° |
| C15 | C16 | C17 | O4 | 82.1° | 117.8° |
| C16 | C15 | C14 | C13 | 41.0° | 35.5° |
| C16 | C15 | C14 | H151 | 120.0° | 118.4° |
| C16 | C15 | C14 | H152 | 122.1° | 118.3° |
| C16 | C15 | C14 | O7 | 76.8° | 153.5° |
| C16 | C15 | H151 | H152 | 122.3° | 123.3° |
| C16 | C15 | C14 | H14 | 165.2° | 82.6° |
| C17 | N3 | C18 | H3 | 180.0° | 179.9° |
| C17 | N3 | C18 | C19 | 107.1° | 135.0° |
| C17 | N3 | C18 | B | 133.1° | 105.0° |
| N3 | C17 | C16 | H16 | 27.9° | 59.0° |
| C17 | N3 | C18 | H18 | 14.5° | 15.0° |
| O4 | C17 | N3 | C18 | 0.7° | 0.1° |
| O4 | C17 | C16 | H16 | 152.4° | 121.1° |
| O4 | C17 | N3 | H3 | 179.3° | 180.0° |
| N3 | C18 | C19 | B | 125.9° | 120.0° |
| N3 | C18 | C19 | H18 | 115.0° | 120.0° |
| N3 | C18 | B | H18 | 114.7° | 119.9° |
| N3 | C18 | C19 | C20 | 46.7° | 180.0° |
| N3 | C18 | B | O6 | 61.0° | 60.0° |
| N3 | C18 | B | O8 | 178.1° | 120.0° |
| N3 | C18 | C19 | H191 | 73.3° | 60.0° |
| N3 | C18 | C19 | H192 | 166.0° | 60.0° |
| C19 | C18 | B | H18 | 121.9° | 120.0° |
| C18 | C19 | C20 | H191 | 120.0° | 120.0° |
| C18 | C19 | C20 | H192 | 119.3° | 120.0° |
| C18 | C19 | C20 | O5 | 103.3° | 180.0° |
| C19 | C18 | B | O6 | 175.7° | 60.0° |
| C19 | C18 | B | O8 | 58.6° | 119.9° |
| C19 | C18 | N3 | H3 | 72.9° | 44.9° |
| C18 | C19 | H191 | H192 | 119.3° | 120.0° |
| C18 | C19 | C20 | H201 | 16.7° | 60.0° |
| C18 | C19 | C20 | H202 | 135.0° | 60.0° |
| B | C18 | C19 | C20 | 172.6° | 60.0° |
| C18 | B | O6 | O8 | 119.4° | 179.9° |
| B | C18 | N3 | H3 | 46.9° | 75.1° |
| B | C18 | C19 | H191 | 52.6° | 180.0° |
| B | C18 | C19 | H192 | 68.1° | 60.0° |
| C18 | B | O6 | H6 | 68.4° | 180.0° |
| C19 | C20 | O5 | H201 | 120.0° | 119.9° |
| C19 | C20 | O5 | H202 | 121.7° | 120.0° |
| C20 | C19 | C18 | H18 | 68.2° | 60.0° |
| C20 | C19 | H191 | H192 | 119.3° | 120.0° |
| C19 | C20 | H201 | H202 | 121.8° | 120.0° |
| C19 | C20 | O5 | HA | 27.3° | 180.0° |
| O5 | C20 | C19 | H191 | 136.7° | 60.0° |
| O5 | C20 | C19 | H192 | 16.0° | 60.0° |
| O5 | C20 | H201 | H202 | 121.8° | 120.1° |
| O6 | B | C18 | H18 | 53.7° | 180.0° |
| O8 | B | C18 | H18 | 63.3° | 0.1° |
| O8 | B | O6 | H6 | 172.2° | 0.0° |
| C13 | C14 | C15 | O7 | 117.8° | 118.0° |
| C13 | C14 | C15 | H14 | 124.2° | 118.1° |
| C13 | C14 | O7 | H14 | 124.9° | 123.9° |
| C13 | C14 | O7 | C21 | 168.5° | 91.4° |
| C14 | C13 | H131 | H132 | 123.2° | 122.4° |
| C13 | C14 | C15 | H151 | 79.0° | 153.9° |
| C13 | C14 | C15 | H152 | 163.1° | 82.9° |
| C15 | C14 | O7 | H14 | 123.9° | 124.0° |
| C15 | C14 | O7 | C21 | 80.3° | 156.5° |
| C14 | C15 | C16 | H16 | 97.0° | 141.6° |
| C15 | C14 | C13 | H131 | 162.4° | 81.7° |
| C15 | C14 | C13 | H132 | 80.4° | 155.9° |
| C14 | C15 | H151 | H152 | 122.3° | 123.1° |
| C14 | O7 | C21 | N4 | 7.7° | 0.1° |
| C14 | O7 | C21 | C29 | 173.7° | 179.7° |
| O7 | C14 | C13 | H131 | 43.3° | 36.3° |
| O7 | C14 | C13 | H132 | 160.5° | 86.1° |
| O7 | C14 | C15 | H151 | 163.2° | 88.1° |
| O7 | C14 | C15 | H152 | 45.3° | 35.2° |
| O7 | C21 | N4 | C29 | 178.6° | 179.6° |
| O7 | C21 | N4 | C22 | 178.1° | 179.9° |
| O7 | C21 | C29 | C24 | 178.1° | 179.8° |
| O7 | C21 | C29 | C28 | 1.6° | 0.1° |
| C21 | O7 | C14 | H14 | 43.6° | 32.5° |
| C21 | N4 | C22 | C23 | 0.0° | 0.0° |
| N4 | C21 | C29 | C24 | 0.5° | 0.6° |
| N4 | C21 | C29 | C28 | 179.8° | 179.8° |
| C21 | N4 | C22 | H22 | 180.0° | 180.0° |
| C29 | C21 | N4 | C22 | 0.5° | 0.3° |
| C21 | C29 | C24 | C23 | 0.1° | 0.6° |
| C21 | C29 | C24 | C28 | 179.7° | 179.7° |
| C21 | C29 | C24 | C25 | 179.7° | 179.7° |
| C21 | C29 | C28 | C27 | 179.5° | 179.2° |
| C21 | C29 | C28 | H28 | 0.5° | 0.1° |
| N4 | C22 | C23 | H22 | 180.0° | 179.9° |
| N4 | C22 | C23 | C24 | 0.4° | 0.0° |
| N4 | C22 | C23 | H23 | 179.6° | 179.9° |
| C22 | C23 | C24 | H23 | 180.0° | 179.9° |
| C22 | C23 | C24 | C29 | 0.3° | 0.3° |
| C22 | C23 | C24 | C25 | 179.9° | 180.0° |
| C23 | C24 | C29 | C25 | 179.8° | 179.7° |
| C23 | C24 | C29 | C28 | 179.8° | 179.7° |
| C23 | C24 | C25 | C26 | 179.7° | 180.0° |
| C24 | C23 | C22 | H22 | 179.6° | 179.9° |
| C23 | C24 | C25 | H25 | 0.3° | 0.1° |
| C29 | C24 | C25 | C26 | 0.2° | 0.3° |
| C24 | C29 | C28 | C27 | 0.2° | 0.5° |
| C29 | C24 | C23 | H23 | 179.6° | 179.8° |
| C29 | C24 | C25 | H25 | 179.8° | 179.8° |
| C24 | C29 | C28 | H28 | 179.8° | 179.7° |
| C25 | C24 | C29 | C28 | 0.0° | 0.1° |
| C24 | C25 | C26 | H25 | 180.0° | 179.9° |
| C24 | C25 | C26 | C27 | 0.1° | 0.0° |
| C25 | C24 | C23 | H23 | 0.2° | 0.1° |
| C24 | C25 | C26 | H26 | 179.9° | 180.0° |
| C29 | C28 | C27 | C26 | 0.2° | 0.8° |
| C29 | C28 | C27 | H28 | 180.0° | 179.2° |
| C29 | C28 | C27 | H27 | 179.8° | 179.7° |
| C25 | C26 | C27 | H26 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 0.1° | 0.6° |
| C25 | C26 | C27 | H27 | 179.9° | 179.9° |
| C26 | C27 | C28 | H27 | 180.0° | 179.5° |
| C27 | C26 | C25 | H25 | 179.9° | 179.9° |
| C26 | C27 | C28 | H28 | 179.8° | 180.0° |
| C28 | C27 | C26 | H26 | 179.9° | 179.5° |
| H1 | N1 | C5 | H5 | 159.3° | 145.0° |
| H7 | C7 | C8 | H81C | 142.6° | 145.5° |
| H7 | C7 | C8 | H82C | 23.6° | 24.1° |
| H7 | C7 | C11 | H111 | 25.6° | 37.6° |
| H7 | C7 | C11 | H112 | 144.4° | 161.0° |
| H81C | C8 | C9 | H91C | 8.9° | 0.1° |
| H81C | C8 | C9 | H92C | 128.3° | 121.4° |
| H82C | C8 | C9 | H91C | 110.1° | 121.4° |
| H82C | C8 | C9 | H92C | 9.3° | 0.1° |
| H111 | C11 | C10 | H101 | 98.0° | 85.1° |
| H111 | C11 | C10 | H102 | 20.7° | 37.6° |
| H112 | C11 | C10 | H101 | 20.8° | 38.3° |
| H112 | C11 | C10 | H102 | 139.5° | 161.0° |
| H91C | C9 | C10 | H101 | 8.1° | 23.0° |
| H91C | C9 | C10 | H102 | 126.8° | 145.6° |
| H92C | C9 | C10 | H101 | 111.3° | 98.4° |
| H92C | C9 | C10 | H102 | 7.5° | 24.2° |
| H11C | C1 | H12C | H13C | 120.0° | 119.9° |
| H31C | C3 | H32C | H33C | 120.0° | 120.0° |
| H41C | C4 | H42C | H43C | 120.0° | 120.0° |
| H16 | C16 | C15 | H151 | 143.0° | 99.9° |
| H16 | C16 | C15 | H152 | 25.1° | 23.4° |
| H131 | C13 | C14 | H14 | 74.6° | 160.1° |
| H132 | C13 | C14 | H14 | 42.6° | 37.7° |
| H151 | C15 | C14 | H14 | 45.2° | 35.8° |
| H152 | C15 | C14 | H14 | 72.7° | 159.0° |
| H3 | N3 | C18 | H18 | 165.5° | 165.0° |
| H18 | C18 | C19 | H191 | 171.8° | 60.0° |
| H18 | C18 | C19 | H192 | 51.1° | 180.0° |
| H191 | C19 | C20 | H201 | 103.3° | 180.0° |
| H191 | C19 | C20 | H202 | 15.0° | 60.0° |
| H192 | C19 | C20 | H201 | 136.0° | 60.0° |
| H192 | C19 | C20 | H202 | 105.7° | 180.0° |
| H201 | C20 | O5 | HA | 92.7° | 60.1° |
| H202 | C20 | O5 | HA | 148.9° | 60.0° |
| H22 | C22 | C23 | H23 | 0.4° | 0.0° |
| H25 | C25 | C26 | H26 | 0.1° | 0.0° |
| H28 | C28 | C27 | H27 | 0.2° | 0.5° |
| H26 | C26 | C27 | H27 | 0.0° | 0.0° |
