8IN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.39Å | 1.45Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.41Å | 1.41Å | Aromatic |
| C3 | N7 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C9 | sing | 1.47Å | 1.44Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | O22 | sing | 1.36Å | 1.40Å | |
| N7 | C8 | sing | 1.37Å | 1.44Å | Aromatic |
| N7 | C15 | sing | 1.47Å | 1.53Å | |
| C8 | C9 | doub | 1.34Å | 1.41Å | Aromatic |
| C8 | C14 | sing | 1.51Å | 1.58Å | |
| C9 | C10 | sing | 1.51Å | 1.60Å | |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| C11 | O12 | doub | 1.21Å | 1.21Å | |
| C11 | N13 | sing | 1.35Å | 1.32Å | |
| N13 | H131 | sing | 0.97Å | 1.02Å | |
| N13 | H132 | sing | 0.97Å | 1.02Å | |
| C14 | H141 | sing | 1.09Å | 1.11Å | |
| C14 | H142 | sing | 1.09Å | 1.11Å | |
| C14 | H143 | sing | 1.09Å | 1.11Å | |
| C15 | C16 | sing | 1.51Å | 1.55Å | |
| C15 | H151 | sing | 1.09Å | 1.11Å | |
| C15 | H152 | sing | 1.09Å | 1.11Å | |
| C16 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| C16 | C21 | sing | 1.38Å | 1.45Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C18 | C19 | doub | 1.38Å | 1.44Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| C21 | H21 | sing | 1.08Å | 1.10Å | |
| O22 | C23 | sing | 1.43Å | 1.42Å | |
| C23 | C24 | sing | 1.53Å | 1.56Å | |
| C23 | H231 | sing | 1.09Å | 1.12Å | |
| C23 | H232 | sing | 1.09Å | 1.11Å | |
| C24 | C25 | sing | 1.53Å | 1.54Å | |
| C24 | H241 | sing | 1.09Å | 1.11Å | |
| C24 | H242 | sing | 1.09Å | 1.11Å | |
| C25 | P26 | sing | 1.82Å | 1.79Å | |
| C25 | H251 | sing | 1.09Å | 1.12Å | |
| C25 | H252 | sing | 1.09Å | 1.12Å | |
| P26 | O27 | doub | 1.48Å | 1.39Å | |
| P26 | O28 | sing | 1.61Å | 1.40Å | |
| P26 | O29 | sing | 1.61Å | 1.51Å | |
| O28 | H28 | sing | 0.97Å | 0.95Å | |
| O29 | H29 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.4° | 120.6° |
| C2 | C1 | H1 | 120.7° | 119.7° |
| C1 | C2 | C3 | 120.9° | 120.0° |
| C1 | C2 | H2 | 117.9° | 120.1° |
| C6 | C1 | H1 | 118.9° | 119.7° |
| C1 | C6 | C5 | 118.5° | 120.3° |
| C1 | C6 | O22 | 113.6° | 119.9° |
| C3 | C2 | H2 | 121.2° | 120.0° |
| C2 | C3 | C4 | 118.4° | 119.5° |
| C2 | C3 | N7 | 134.9° | 133.4° |
| C4 | C3 | N7 | 106.8° | 107.1° |
| C3 | C4 | C5 | 117.7° | 120.0° |
| C3 | C4 | C9 | 111.4° | 106.1° |
| C3 | N7 | C8 | 107.6° | 109.9° |
| C3 | N7 | C15 | 123.6° | 125.1° |
| C5 | C4 | C9 | 130.8° | 133.9° |
| C4 | C5 | C6 | 124.1° | 119.6° |
| C4 | C5 | H5 | 118.5° | 120.2° |
| C4 | C9 | C8 | 104.0° | 107.0° |
| C4 | C9 | C10 | 126.4° | 126.5° |
| C6 | C5 | H5 | 117.4° | 120.3° |
| C5 | C6 | O22 | 128.0° | 119.8° |
| C6 | O22 | C23 | 130.5° | 106.8° |
| C8 | N7 | C15 | 128.9° | 125.1° |
| N7 | C8 | C9 | 110.3° | 109.9° |
| N7 | C8 | C14 | 128.5° | 125.0° |
| N7 | C15 | C16 | 111.3° | 109.4° |
| N7 | C15 | H151 | 111.5° | 109.5° |
| N7 | C15 | H152 | 111.5° | 109.4° |
| C9 | C8 | C14 | 121.3° | 125.0° |
| C8 | C9 | C10 | 129.7° | 126.5° |
| C8 | C14 | H141 | 128.4° | 109.5° |
| C8 | C14 | H142 | 105.6° | 109.5° |
| C8 | C14 | H143 | 105.6° | 109.5° |
| C9 | C10 | C11 | 113.1° | 109.5° |
| C9 | C10 | H101 | 110.9° | 109.5° |
| C9 | C10 | H102 | 110.9° | 109.4° |
| C11 | C10 | H101 | 110.8° | 109.5° |
| C11 | C10 | H102 | 110.8° | 109.5° |
| C10 | C11 | O12 | 121.5° | 120.0° |
| C10 | C11 | N13 | 116.1° | 120.0° |
| H101 | C10 | H102 | 99.4° | 109.4° |
| O12 | C11 | N13 | 122.4° | 120.0° |
| C11 | N13 | H131 | 122.4° | 120.0° |
| C11 | N13 | H132 | 116.2° | 120.0° |
| H131 | N13 | H132 | 121.4° | 119.9° |
| H141 | C14 | H142 | 105.6° | 109.4° |
| H141 | C14 | H143 | 105.6° | 109.4° |
| H142 | C14 | H143 | 103.8° | 109.5° |
| C16 | C15 | H151 | 111.5° | 109.5° |
| C16 | C15 | H152 | 111.6° | 109.5° |
| C15 | C16 | C17 | 118.7° | 120.0° |
| C15 | C16 | C21 | 120.8° | 119.9° |
| H151 | C15 | H152 | 98.8° | 109.5° |
| C17 | C16 | C21 | 120.5° | 120.1° |
| C16 | C17 | C18 | 117.7° | 120.0° |
| C16 | C17 | H17 | 121.6° | 120.0° |
| C16 | C21 | C20 | 122.0° | 120.0° |
| C16 | C21 | H21 | 121.3° | 120.0° |
| C18 | C17 | H17 | 120.7° | 120.0° |
| C17 | C18 | C19 | 119.8° | 120.0° |
| C17 | C18 | H18 | 118.6° | 120.0° |
| C19 | C18 | H18 | 121.6° | 119.9° |
| C18 | C19 | C20 | 123.7° | 120.0° |
| C18 | C19 | H19 | 120.3° | 120.0° |
| C20 | C19 | H19 | 116.0° | 120.0° |
| C19 | C20 | C21 | 116.3° | 120.0° |
| C19 | C20 | H20 | 121.7° | 120.0° |
| C21 | C20 | H20 | 122.0° | 120.0° |
| C20 | C21 | H21 | 116.7° | 120.0° |
| O22 | C23 | C24 | 111.7° | 109.5° |
| O22 | C23 | H231 | 111.4° | 109.5° |
| O22 | C23 | H232 | 111.4° | 109.5° |
| C24 | C23 | H231 | 111.3° | 109.4° |
| C24 | C23 | H232 | 111.4° | 109.5° |
| C23 | C24 | C25 | 111.4° | 109.5° |
| C23 | C24 | H241 | 111.5° | 109.4° |
| C23 | C24 | H242 | 111.5° | 109.5° |
| H231 | C23 | H232 | 99.0° | 109.4° |
| C25 | C24 | H241 | 111.5° | 109.4° |
| C25 | C24 | H242 | 111.5° | 109.5° |
| C24 | C25 | P26 | 106.3° | 109.5° |
| C24 | C25 | H251 | 113.4° | 109.4° |
| C24 | C25 | H252 | 113.4° | 109.5° |
| H241 | C24 | H242 | 98.9° | 109.4° |
| P26 | C25 | H251 | 113.4° | 109.4° |
| P26 | C25 | H252 | 113.4° | 109.5° |
| C25 | P26 | O27 | 112.4° | 109.5° |
| C25 | P26 | O28 | 104.1° | 109.5° |
| C25 | P26 | O29 | 101.6° | 109.4° |
| H251 | C25 | H252 | 97.1° | 109.4° |
| O27 | P26 | O28 | 112.2° | 109.5° |
| O27 | P26 | O29 | 112.7° | 109.5° |
| O28 | P26 | O29 | 113.0° | 109.5° |
| P26 | O28 | H28 | 104.1° | 106.8° |
| P26 | O29 | H29 | 101.6° | 106.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.5° | 0.0° |
| C1 | C2 | C3 | N7 | 179.5° | 179.9° |
| C2 | C1 | C6 | C5 | 0.2° | 0.1° |
| C2 | C1 | C6 | O22 | 179.2° | 180.0° |
| C6 | C1 | C2 | C3 | 0.5° | 0.0° |
| C6 | C1 | C2 | H2 | 179.5° | 180.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.1° |
| C1 | C6 | C5 | O22 | 179.3° | 179.9° |
| C1 | C6 | C5 | H5 | 180.0° | 180.0° |
| C1 | C6 | O22 | C23 | 166.8° | 0.0° |
| H1 | C1 | C2 | C3 | 179.5° | 180.0° |
| H1 | C1 | C2 | H2 | 0.5° | 0.0° |
| H1 | C1 | C6 | C5 | 179.8° | 179.9° |
| H1 | C1 | C6 | O22 | 0.8° | 0.0° |
| C2 | C3 | C4 | N7 | 179.3° | 179.9° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C2 | C3 | C4 | C9 | 179.7° | 179.7° |
| C2 | C3 | N7 | C8 | 179.6° | 180.0° |
| C2 | C3 | N7 | C15 | 0.2° | 0.0° |
| H2 | C2 | C3 | C4 | 179.6° | 180.0° |
| H2 | C2 | C3 | N7 | 0.6° | 0.1° |
| C3 | C4 | C5 | C9 | 179.8° | 179.7° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| C4 | C3 | N7 | C8 | 0.6° | 0.0° |
| C4 | C3 | N7 | C15 | 178.9° | 180.0° |
| C3 | C4 | C9 | C8 | 0.2° | 0.4° |
| C3 | C4 | C9 | C10 | 180.0° | 179.7° |
| N7 | C3 | C4 | C5 | 179.4° | 179.9° |
| N7 | C3 | C4 | C9 | 0.4° | 0.2° |
| C3 | N7 | C8 | C15 | 179.4° | 180.0° |
| C3 | N7 | C8 | C9 | 0.5° | 0.3° |
| C3 | N7 | C8 | C14 | 179.8° | 180.0° |
| C3 | N7 | C15 | C16 | 66.8° | 90.0° |
| C3 | N7 | C15 | H151 | 168.0° | 30.0° |
| C3 | N7 | C15 | H152 | 58.5° | 150.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | O22 | 179.4° | 180.0° |
| C5 | C4 | C9 | C8 | 179.7° | 179.9° |
| C5 | C4 | C9 | C10 | 0.2° | 0.0° |
| C9 | C4 | C5 | C6 | 179.9° | 179.7° |
| C9 | C4 | C5 | H5 | 0.1° | 0.4° |
| C4 | C9 | C8 | N7 | 0.2° | 0.4° |
| C4 | C9 | C8 | C10 | 179.9° | 180.0° |
| C4 | C9 | C8 | C14 | 180.0° | 179.9° |
| C4 | C9 | C10 | C11 | 46.3° | 90.0° |
| C4 | C9 | C10 | H101 | 171.6° | 150.0° |
| C4 | C9 | C10 | H102 | 78.9° | 30.1° |
| C5 | C6 | O22 | C23 | 13.8° | 180.0° |
| H5 | C5 | C6 | O22 | 0.6° | 0.1° |
| C6 | O22 | C23 | C24 | 79.5° | 179.9° |
| C6 | O22 | C23 | H231 | 45.8° | 60.0° |
| C6 | O22 | C23 | H232 | 155.3° | 60.0° |
| N7 | C8 | C9 | C14 | 179.8° | 179.7° |
| N7 | C8 | C9 | C10 | 179.7° | 179.6° |
| N7 | C8 | C14 | H141 | 180.0° | 90.0° |
| N7 | C8 | C14 | H142 | 54.8° | 150.0° |
| N7 | C8 | C14 | H143 | 54.8° | 29.9° |
| C8 | N7 | C15 | C16 | 112.5° | 90.0° |
| C8 | N7 | C15 | H151 | 12.7° | 150.0° |
| C8 | N7 | C15 | H152 | 122.2° | 30.0° |
| C15 | N7 | C8 | C9 | 178.9° | 179.7° |
| C15 | N7 | C8 | C14 | 0.8° | 0.0° |
| N7 | C15 | C16 | H151 | 125.3° | 120.0° |
| N7 | C15 | C16 | H152 | 125.3° | 120.0° |
| N7 | C15 | H151 | H152 | 117.4° | 120.0° |
| N7 | C15 | C16 | C17 | 144.3° | 90.0° |
| N7 | C15 | C16 | C21 | 34.9° | 90.3° |
| C8 | C9 | C10 | C11 | 133.8° | 90.1° |
| C8 | C9 | C10 | H101 | 8.6° | 29.9° |
| C8 | C9 | C10 | H102 | 101.0° | 149.9° |
| C9 | C8 | C14 | H141 | 0.3° | 90.3° |
| C9 | C8 | C14 | H142 | 125.5° | 29.7° |
| C9 | C8 | C14 | H143 | 124.9° | 149.7° |
| C14 | C8 | C9 | C10 | 0.1° | 0.0° |
| C8 | C14 | H141 | H142 | 125.2° | 120.0° |
| C8 | C14 | H141 | H143 | 125.2° | 120.0° |
| C8 | C14 | H142 | H143 | 110.8° | 120.1° |
| C9 | C10 | C11 | H101 | 125.3° | 120.0° |
| C9 | C10 | C11 | H102 | 125.3° | 120.0° |
| C9 | C10 | H101 | H102 | 116.8° | 119.9° |
| C9 | C10 | C11 | O12 | 49.1° | 0.0° |
| C9 | C10 | C11 | N13 | 129.9° | 180.0° |
| C11 | C10 | H101 | H102 | 116.7° | 120.0° |
| C10 | C11 | O12 | N13 | 179.0° | 180.0° |
| C10 | C11 | N13 | H131 | 1.0° | 180.0° |
| C10 | C11 | N13 | H132 | 180.0° | 0.0° |
| H101 | C10 | C11 | O12 | 76.2° | 120.0° |
| H101 | C10 | C11 | N13 | 104.8° | 60.0° |
| H102 | C10 | C11 | O12 | 174.4° | 120.0° |
| H102 | C10 | C11 | N13 | 4.6° | 60.0° |
| O12 | C11 | N13 | H131 | 180.0° | 0.0° |
| O12 | C11 | N13 | H132 | 1.0° | 180.0° |
| C11 | N13 | H131 | H132 | 178.9° | 180.0° |
| H141 | C14 | H142 | H143 | 110.8° | 119.9° |
| C16 | C15 | H151 | H152 | 117.5° | 120.1° |
| C15 | C16 | C17 | C21 | 179.1° | 179.6° |
| C15 | C16 | C17 | C18 | 179.2° | 180.0° |
| C15 | C16 | C17 | H17 | 0.8° | 0.1° |
| C15 | C16 | C21 | C20 | 179.1° | 179.8° |
| C15 | C16 | C21 | H21 | 0.9° | 0.4° |
| H151 | C15 | C16 | C17 | 90.5° | 30.0° |
| H151 | C15 | C16 | C21 | 90.4° | 149.7° |
| H152 | C15 | C16 | C17 | 19.0° | 150.0° |
| H152 | C15 | C16 | C21 | 160.1° | 29.6° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.2° | 0.1° |
| C16 | C17 | C18 | H18 | 179.8° | 180.0° |
| C17 | C16 | C21 | C20 | 0.1° | 0.6° |
| C17 | C16 | C21 | H21 | 180.0° | 180.0° |
| C21 | C16 | C17 | C18 | 0.1° | 0.3° |
| C21 | C16 | C17 | H17 | 179.9° | 179.7° |
| C16 | C21 | C20 | C19 | 0.0° | 0.5° |
| C16 | C21 | C20 | H21 | 180.0° | 179.5° |
| C16 | C21 | C20 | H20 | 180.0° | 179.7° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.3° | 0.0° |
| C17 | C18 | C19 | H19 | 179.7° | 179.9° |
| H17 | C17 | C18 | C19 | 179.8° | 180.0° |
| H17 | C17 | C18 | H18 | 0.2° | 0.0° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.2° | 0.2° |
| C18 | C19 | C20 | H20 | 179.9° | 180.0° |
| H18 | C18 | C19 | C20 | 179.7° | 180.0° |
| H18 | C18 | C19 | H19 | 0.3° | 0.1° |
| C19 | C20 | C21 | H20 | 180.0° | 179.8° |
| C19 | C20 | C21 | H21 | 180.0° | 180.0° |
| H19 | C19 | C20 | C21 | 179.8° | 179.9° |
| H19 | C19 | C20 | H20 | 0.1° | 0.1° |
| H20 | C20 | C21 | H21 | 0.0° | 0.2° |
| O22 | C23 | C24 | H231 | 125.3° | 120.0° |
| O22 | C23 | C24 | H232 | 125.3° | 120.1° |
| O22 | C23 | H231 | H232 | 117.3° | 120.0° |
| O22 | C23 | C24 | C25 | 151.4° | 180.0° |
| O22 | C23 | C24 | H241 | 83.4° | 60.0° |
| O22 | C23 | C24 | H242 | 26.2° | 59.9° |
| C24 | C23 | H231 | H232 | 117.2° | 120.0° |
| C23 | C24 | C25 | H241 | 125.2° | 119.9° |
| C23 | C24 | C25 | H242 | 125.3° | 120.1° |
| C23 | C24 | H241 | H242 | 117.5° | 120.0° |
| C23 | C24 | C25 | P26 | 179.7° | 180.0° |
| C23 | C24 | C25 | H251 | 55.0° | 60.1° |
| C23 | C24 | C25 | H252 | 54.5° | 59.9° |
| H231 | C23 | C24 | C25 | 26.1° | 60.0° |
| H231 | C23 | C24 | H241 | 151.3° | NaN° |
| H231 | C23 | C24 | H242 | 99.1° | 60.1° |
| H232 | C23 | C24 | C25 | 83.3° | 59.9° |
| H232 | C23 | C24 | H241 | 41.9° | 60.1° |
| H232 | C23 | C24 | H242 | 151.5° | 180.0° |
| C25 | C24 | H241 | H242 | 117.4° | 120.0° |
| C24 | C25 | P26 | H251 | 125.3° | 120.0° |
| C24 | C25 | P26 | H252 | 125.3° | 120.1° |
| C24 | C25 | H251 | H252 | 119.3° | 120.0° |
| C24 | C25 | P26 | O27 | 45.0° | 59.9° |
| C24 | C25 | P26 | O28 | 166.6° | 180.0° |
| C24 | C25 | P26 | O29 | 75.8° | 60.1° |
| H241 | C24 | C25 | P26 | 54.5° | 60.0° |
| H241 | C24 | C25 | H251 | 179.8° | 180.0° |
| H241 | C24 | C25 | H252 | 70.8° | 60.1° |
| H242 | C24 | C25 | P26 | 55.0° | 59.9° |
| H242 | C24 | C25 | H251 | 70.3° | 60.1° |
| H242 | C24 | C25 | H252 | 179.8° | 180.0° |
| P26 | C25 | H251 | H252 | 119.3° | 120.0° |
| C25 | P26 | O27 | O28 | 116.9° | 120.0° |
| C25 | P26 | O27 | O29 | 114.2° | 120.0° |
| C25 | P26 | O28 | O29 | 109.4° | 119.9° |
| C25 | P26 | O28 | H28 | 180.0° | 180.0° |
| C25 | P26 | O29 | H29 | 180.0° | 60.0° |
| H251 | C25 | P26 | O27 | 170.3° | 60.0° |
| H251 | C25 | P26 | O28 | 68.1° | 60.0° |
| H251 | C25 | P26 | O29 | 49.5° | 180.0° |
| H252 | C25 | P26 | O27 | 80.3° | 179.9° |
| H252 | C25 | P26 | O28 | 41.4° | 59.9° |
| H252 | C25 | P26 | O29 | 159.0° | 60.0° |
| O27 | P26 | O28 | O29 | 128.8° | 120.0° |
| O27 | P26 | O28 | H28 | 58.2° | 60.0° |
| O27 | P26 | O29 | H29 | 59.5° | 180.0° |
| O28 | P26 | O29 | H29 | 69.0° | 60.0° |
| O29 | P26 | O28 | H28 | 70.6° | 60.1° |
