J82
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | sing | 1.38Å | 1.39Å | |
| C1 | N8 | sing | 1.34Å | 1.36Å | |
| C1 | C12 | doub | 1.38Å | 1.42Å | |
| N2 | C3 | sing | 1.47Å | 1.47Å | |
| N2 | C7 | sing | 1.47Å | 1.47Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C4 | O5 | sing | 1.43Å | 1.43Å | |
| O5 | C6 | sing | 1.43Å | 1.43Å | |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| N8 | C9 | doub | 1.30Å | 1.34Å | |
| C9 | N10 | sing | 1.35Å | 1.40Å | |
| C9 | C14 | sing | 1.51Å | 1.51Å | |
| N10 | C11 | sing | 1.35Å | 1.38Å | |
| C11 | C12 | sing | 1.40Å | 1.43Å | |
| C11 | O13 | doub | 1.22Å | 1.24Å | |
| C14 | C15 | sing | 1.51Å | 1.52Å | |
| C15 | O16 | doub | 1.21Å | 1.22Å | |
| C15 | N17 | sing | 1.35Å | 1.37Å | |
| N17 | C19 | sing | 1.47Å | 1.53Å | |
| N17 | C21 | sing | 1.40Å | 1.42Å | |
| C18 | C19 | sing | 1.54Å | 1.52Å | |
| C18 | C20 | sing | 1.51Å | 1.51Å | |
| C19 | C26 | sing | 1.53Å | 1.52Å | |
| C20 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | doub | 1.40Å | 1.40Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å | |
| C7 | H71C | sing | 1.09Å | 1.10Å | |
| C7 | H72C | sing | 1.09Å | 1.10Å | |
| C4 | H41C | sing | 1.09Å | 1.10Å | |
| C4 | H42C | sing | 1.09Å | 1.10Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å | |
| N10 | H10 | sing | 0.97Å | 1.00Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C26 | H263 | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | N8 | 118.3° | 120.2° |
| N2 | C1 | C12 | 122.4° | 120.2° |
| C1 | N2 | C3 | 121.2° | 121.0° |
| C1 | N2 | C7 | 120.8° | 121.0° |
| N8 | C1 | C12 | 119.3° | 119.6° |
| C1 | N8 | C9 | 119.5° | 121.3° |
| C1 | C12 | C11 | 122.0° | 118.4° |
| C1 | C12 | H12 | 119.0° | 120.8° |
| C3 | N2 | C7 | 113.0° | 118.1° |
| N2 | C3 | C4 | 110.0° | 108.4° |
| N2 | C3 | H31C | 109.4° | 109.7° |
| N2 | C3 | H32C | 109.3° | 109.7° |
| N2 | C7 | C6 | 109.9° | 108.6° |
| N2 | C7 | H71C | 109.4° | 109.7° |
| N2 | C7 | H72C | 109.4° | 109.7° |
| C3 | C4 | O5 | 111.7° | 109.2° |
| C4 | C3 | H31C | 109.3° | 109.7° |
| C4 | C3 | H32C | 109.3° | 109.7° |
| C3 | C4 | H41C | 108.9° | 109.5° |
| C3 | C4 | H42C | 108.9° | 109.5° |
| C4 | O5 | C6 | 110.3° | 114.1° |
| O5 | C4 | H41C | 108.9° | 109.5° |
| O5 | C4 | H42C | 108.9° | 109.5° |
| O5 | C6 | C7 | 111.6° | 109.3° |
| O5 | C6 | H61C | 109.0° | 109.5° |
| O5 | C6 | H62C | 109.0° | 109.5° |
| C6 | C7 | H71C | 109.4° | 109.6° |
| C6 | C7 | H72C | 109.4° | 109.6° |
| C7 | C6 | H61C | 108.9° | 109.6° |
| C7 | C6 | H62C | 108.9° | 109.4° |
| N8 | C9 | N10 | 122.7° | 121.7° |
| N8 | C9 | C14 | 122.1° | 119.1° |
| N10 | C9 | C14 | 115.2° | 119.2° |
| C9 | N10 | C11 | 121.4° | 120.3° |
| C9 | N10 | H10 | 119.3° | 119.9° |
| C9 | C14 | C15 | 115.5° | 109.5° |
| C9 | C14 | H141 | 108.0° | 109.5° |
| C9 | C14 | H142 | 107.9° | 109.4° |
| N10 | C11 | C12 | 115.0° | 118.7° |
| N10 | C11 | O13 | 119.3° | 120.6° |
| C11 | N10 | H10 | 119.3° | 119.8° |
| C12 | C11 | O13 | 125.7° | 120.7° |
| C11 | C12 | H12 | 119.0° | 120.7° |
| C14 | C15 | O16 | 118.5° | 120.0° |
| C14 | C15 | N17 | 120.1° | 120.0° |
| C15 | C14 | H141 | 107.9° | 109.5° |
| C15 | C14 | H142 | 107.9° | 109.5° |
| O16 | C15 | N17 | 121.4° | 120.0° |
| C15 | N17 | C19 | 121.6° | 124.9° |
| C15 | N17 | C21 | 129.1° | 125.0° |
| C19 | N17 | C21 | 109.0° | 110.1° |
| N17 | C19 | C18 | 103.2° | 105.2° |
| N17 | C19 | C26 | 112.1° | 110.3° |
| N17 | C19 | H19 | 110.5° | 110.3° |
| N17 | C21 | C20 | 109.4° | 111.6° |
| N17 | C21 | C22 | 129.8° | 129.3° |
| C19 | C18 | C20 | 104.2° | 104.6° |
| C18 | C19 | C26 | 109.6° | 110.3° |
| C18 | C19 | H19 | 110.6° | 110.2° |
| C19 | C18 | H181 | 110.8° | 110.4° |
| C19 | C18 | H182 | 110.8° | 110.4° |
| C18 | C20 | C21 | 110.0° | 108.5° |
| C18 | C20 | C25 | 130.1° | 131.0° |
| C20 | C18 | H181 | 110.8° | 110.5° |
| C20 | C18 | H182 | 110.8° | 110.2° |
| C26 | C19 | H19 | 110.6° | 110.4° |
| C19 | C26 | H261 | 109.5° | 109.4° |
| C19 | C26 | H262 | 109.4° | 109.5° |
| C19 | C26 | H263 | 109.5° | 109.4° |
| C21 | C20 | C25 | 119.7° | 120.5° |
| C20 | C21 | C22 | 120.8° | 119.1° |
| C20 | C25 | C24 | 119.8° | 120.2° |
| C20 | C25 | H25 | 120.1° | 119.9° |
| C21 | C22 | C23 | 118.8° | 120.2° |
| C21 | C22 | H22 | 120.6° | 119.9° |
| C22 | C23 | C24 | 120.6° | 120.3° |
| C23 | C22 | H22 | 120.6° | 119.9° |
| C22 | C23 | H23 | 119.7° | 119.9° |
| C23 | C24 | C25 | 120.3° | 119.8° |
| C24 | C23 | H23 | 119.7° | 119.9° |
| C23 | C24 | H24 | 119.8° | 120.0° |
| C24 | C25 | H25 | 120.1° | 119.9° |
| C25 | C24 | H24 | 119.9° | 120.2° |
| H31C | C3 | H32C | 109.5° | 109.7° |
| H71C | C7 | H72C | 109.5° | 109.8° |
| H41C | C4 | H42C | 109.5° | 109.5° |
| H61C | C6 | H62C | 109.5° | 109.6° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H181 | C18 | H182 | 109.4° | 110.5° |
| H261 | C26 | H262 | 109.5° | 109.5° |
| H261 | C26 | H263 | 109.4° | 109.5° |
| H262 | C26 | H263 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | N8 | C12 | 180.0° | 179.8° |
| C1 | N2 | C3 | C7 | 155.2° | 179.7° |
| C1 | N2 | C3 | C4 | 153.2° | 129.5° |
| C1 | N2 | C7 | C6 | 152.6° | 129.5° |
| N2 | C1 | N8 | C9 | 179.6° | 180.0° |
| N2 | C1 | C12 | C11 | 179.9° | 179.8° |
| N2 | C1 | C12 | H12 | 0.1° | 0.0° |
| C1 | N2 | C3 | H31C | 33.1° | 110.8° |
| C1 | N2 | C3 | H32C | 86.7° | 9.7° |
| C1 | N2 | C7 | H71C | 87.3° | 9.7° |
| C1 | N2 | C7 | H72C | 32.6° | 110.8° |
| N8 | C1 | N2 | C3 | 12.1° | 148.2° |
| N8 | C1 | N2 | C7 | 165.4° | 31.5° |
| C1 | N8 | C9 | N10 | 0.7° | 0.0° |
| C1 | N8 | C9 | C14 | 177.4° | 180.0° |
| N8 | C1 | C12 | C11 | 0.1° | 0.4° |
| N8 | C1 | C12 | H12 | 179.8° | 179.8° |
| C12 | C1 | N2 | C3 | 167.8° | 31.5° |
| C12 | C1 | N2 | C7 | 14.6° | 148.7° |
| C12 | C1 | N8 | C9 | 0.3° | 0.2° |
| C1 | C12 | C11 | N10 | 0.3° | 0.4° |
| C1 | C12 | C11 | H12 | 180.0° | 179.8° |
| C1 | C12 | C11 | O13 | 179.7° | 179.7° |
| N2 | C3 | C4 | H31C | 120.1° | 119.7° |
| N2 | C3 | C4 | H32C | 120.1° | 119.7° |
| N2 | C3 | C4 | O5 | 55.0° | 52.3° |
| C3 | N2 | C7 | C6 | 52.1° | 50.2° |
| N2 | C3 | H31C | H32C | 119.8° | 120.5° |
| C3 | N2 | C7 | H71C | 68.0° | 170.0° |
| C3 | N2 | C7 | H72C | 172.2° | 69.4° |
| N2 | C3 | C4 | H41C | 65.3° | 172.2° |
| N2 | C3 | C4 | H42C | 175.3° | 67.6° |
| C7 | N2 | C3 | C4 | 51.6° | 50.3° |
| N2 | C7 | C6 | O5 | 55.9° | 52.1° |
| N2 | C7 | C6 | H71C | 120.1° | 119.8° |
| N2 | C7 | C6 | H72C | 120.0° | 119.7° |
| C7 | N2 | C3 | H31C | 171.7° | 69.4° |
| C7 | N2 | C3 | H32C | 68.4° | 170.0° |
| N2 | C7 | H71C | H72C | 119.8° | 120.5° |
| N2 | C7 | C6 | H61C | 64.4° | 172.0° |
| N2 | C7 | C6 | H62C | 176.2° | 67.8° |
| C3 | C4 | O5 | H41C | 120.3° | 119.9° |
| C3 | C4 | O5 | H42C | 120.4° | 119.9° |
| C3 | C4 | O5 | C6 | 59.7° | 62.6° |
| C4 | C3 | H31C | H32C | 119.8° | 120.6° |
| C3 | C4 | H41C | H42C | 119.0° | 120.1° |
| C4 | O5 | C6 | C7 | 60.2° | 62.5° |
| O5 | C4 | C3 | H31C | 175.1° | 67.4° |
| O5 | C4 | C3 | H32C | 65.1° | 172.0° |
| O5 | C4 | H41C | H42C | 119.0° | 120.2° |
| C4 | O5 | C6 | H61C | 60.1° | 177.5° |
| C4 | O5 | C6 | H62C | 179.5° | 57.3° |
| O5 | C6 | C7 | H61C | 120.3° | 119.9° |
| O5 | C6 | C7 | H62C | 120.3° | 119.9° |
| O5 | C6 | C7 | H71C | 64.2° | 171.9° |
| O5 | C6 | C7 | H72C | 175.9° | 67.6° |
| C6 | O5 | C4 | H41C | 60.6° | 177.5° |
| C6 | O5 | C4 | H42C | 180.0° | 57.3° |
| O5 | C6 | H61C | H62C | 119.1° | 120.2° |
| C6 | C7 | H71C | H72C | 119.8° | 120.4° |
| C7 | C6 | H61C | H62C | 119.0° | 120.0° |
| N8 | C9 | N10 | C14 | 178.2° | 180.0° |
| N8 | C9 | N10 | C11 | 0.5° | 0.1° |
| N8 | C9 | C14 | C15 | 81.7° | 0.0° |
| N8 | C9 | N10 | H10 | 179.5° | 180.0° |
| N8 | C9 | C14 | H141 | 39.2° | 120.0° |
| N8 | C9 | C14 | H142 | 157.5° | 120.0° |
| C9 | N10 | C11 | H10 | 180.0° | 180.0° |
| C9 | N10 | C11 | C12 | 0.0° | 0.2° |
| C9 | N10 | C11 | O13 | 180.0° | 180.0° |
| N10 | C9 | C14 | C15 | 96.6° | 180.0° |
| N10 | C9 | C14 | H141 | 142.5° | 60.0° |
| N10 | C9 | C14 | H142 | 24.3° | 60.0° |
| C14 | C9 | N10 | C11 | 177.7° | 179.9° |
| C9 | C14 | C15 | H141 | 120.9° | 120.0° |
| C9 | C14 | C15 | H142 | 120.9° | 120.0° |
| C9 | C14 | C15 | O16 | 49.0° | 0.0° |
| C9 | C14 | C15 | N17 | 131.7° | 180.0° |
| C14 | C9 | N10 | H10 | 2.3° | 0.0° |
| C9 | C14 | H141 | H142 | 117.2° | 119.9° |
| N10 | C11 | C12 | O13 | 180.0° | 179.9° |
| N10 | C11 | C12 | H12 | 179.7° | 179.8° |
| C12 | C11 | N10 | H10 | 180.0° | 179.8° |
| O13 | C11 | C12 | H12 | 0.3° | 0.1° |
| O13 | C11 | N10 | H10 | 0.0° | 0.1° |
| C14 | C15 | O16 | N17 | 179.4° | 180.0° |
| C14 | C15 | N17 | C19 | 4.2° | 180.0° |
| C14 | C15 | N17 | C21 | 169.1° | 0.3° |
| C15 | C14 | H141 | H142 | 117.3° | 120.0° |
| O16 | C15 | N17 | C19 | 175.2° | 0.0° |
| O16 | C15 | N17 | C21 | 11.6° | 179.7° |
| O16 | C15 | C14 | H141 | 169.9° | 120.0° |
| O16 | C15 | C14 | H142 | 71.9° | 120.0° |
| C15 | N17 | C19 | C21 | 174.4° | 179.7° |
| C15 | N17 | C19 | C18 | 158.9° | 180.0° |
| C15 | N17 | C19 | C26 | 83.2° | 61.0° |
| C15 | N17 | C21 | C20 | 169.6° | 180.0° |
| C15 | N17 | C21 | C22 | 13.6° | 0.0° |
| N17 | C15 | C14 | H141 | 10.7° | 60.0° |
| N17 | C15 | C14 | H142 | 107.5° | 60.0° |
| C15 | N17 | C19 | H19 | 40.7° | 61.2° |
| N17 | C19 | C18 | C26 | 119.6° | 119.0° |
| N17 | C19 | C18 | H19 | 118.2° | 118.9° |
| N17 | C19 | C18 | C20 | 19.9° | 0.2° |
| N17 | C19 | C26 | H19 | 123.8° | 122.1° |
| C19 | N17 | C21 | C20 | 4.2° | 0.3° |
| C19 | N17 | C21 | C22 | 172.5° | 179.7° |
| N17 | C19 | C18 | H181 | 99.3° | 118.7° |
| N17 | C19 | C18 | H182 | 139.1° | 118.8° |
| N17 | C19 | C26 | H261 | 180.0° | 60.0° |
| N17 | C19 | C26 | H262 | 60.0° | 180.0° |
| N17 | C19 | C26 | H263 | 60.0° | 60.0° |
| C21 | N17 | C19 | C18 | 15.5° | 0.3° |
| N17 | C21 | C20 | C18 | 9.3° | 0.1° |
| C21 | N17 | C19 | C26 | 102.4° | 118.7° |
| N17 | C21 | C20 | C22 | 177.1° | 180.0° |
| N17 | C21 | C20 | C25 | 175.4° | 179.9° |
| N17 | C21 | C22 | C23 | 175.5° | 180.0° |
| C21 | N17 | C19 | H19 | 133.8° | 119.1° |
| N17 | C21 | C22 | H22 | 4.5° | 0.0° |
| C19 | C18 | C20 | H181 | 119.2° | 118.8° |
| C19 | C18 | C20 | H182 | 119.2° | 118.7° |
| C18 | C19 | C26 | H19 | 122.3° | 122.1° |
| C19 | C18 | C20 | C21 | 18.9° | 0.0° |
| C19 | C18 | C20 | C25 | 166.5° | 179.8° |
| C19 | C18 | H181 | H182 | 122.5° | 122.5° |
| C18 | C19 | C26 | H261 | 66.0° | 55.8° |
| C18 | C19 | C26 | H262 | 173.9° | 64.2° |
| C18 | C19 | C26 | H263 | 54.0° | 175.8° |
| C20 | C18 | C19 | C26 | 99.7° | 118.8° |
| C18 | C20 | C21 | C25 | 175.3° | 179.8° |
| C18 | C20 | C21 | C22 | 173.6° | 179.8° |
| C18 | C20 | C25 | C24 | 173.0° | 179.8° |
| C20 | C18 | C19 | H19 | 138.0° | 119.1° |
| C20 | C18 | H181 | H182 | 122.4° | 122.3° |
| C18 | C20 | C25 | H25 | 7.0° | 0.0° |
| C26 | C19 | C18 | H181 | 141.1° | 122.3° |
| C26 | C19 | C18 | H182 | 19.5° | 0.2° |
| C19 | C26 | H261 | H262 | 120.0° | 120.0° |
| C19 | C26 | H261 | H263 | 120.0° | 119.9° |
| C19 | C26 | H262 | H263 | 120.0° | 120.0° |
| C20 | C21 | C22 | C23 | 1.0° | 0.0° |
| C21 | C20 | C25 | C24 | 1.3° | 0.0° |
| C21 | C20 | C18 | H181 | 100.3° | 118.8° |
| C21 | C20 | C18 | H182 | 138.0° | 118.7° |
| C21 | C20 | C25 | H25 | 178.8° | 179.8° |
| C20 | C21 | C22 | H22 | 179.0° | 180.0° |
| C25 | C20 | C21 | C22 | 1.7° | 0.0° |
| C20 | C25 | C24 | C23 | 0.0° | 0.0° |
| C20 | C25 | C24 | H25 | 180.0° | 179.8° |
| C25 | C20 | C18 | H181 | 74.4° | 61.4° |
| C25 | C20 | C18 | H182 | 47.3° | 61.0° |
| C20 | C25 | C24 | H24 | 180.0° | 180.0° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.2° | 0.0° |
| C21 | C22 | C23 | H23 | 179.8° | 180.0° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.7° | 0.1° |
| C22 | C23 | C24 | H24 | 179.3° | 179.9° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | H25 | 180.0° | 179.8° |
| C24 | C23 | C22 | H22 | 179.8° | 180.0° |
| C25 | C24 | C23 | H23 | 179.3° | 180.0° |
| H31C | C3 | C4 | H41C | 54.8° | 52.5° |
| H31C | C3 | C4 | H42C | 64.6° | 172.6° |
| H32C | C3 | C4 | H41C | 174.6° | 68.0° |
| H32C | C3 | C4 | H42C | 55.3° | 52.1° |
| H71C | C7 | C6 | H61C | 175.5° | 68.2° |
| H71C | C7 | C6 | H62C | 56.2° | 52.0° |
| H72C | C7 | C6 | H61C | 55.6° | 52.3° |
| H72C | C7 | C6 | H62C | 63.7° | 172.5° |
| H19 | C19 | C18 | H181 | 18.9° | 0.2° |
| H19 | C19 | C18 | H182 | 102.8° | 122.3° |
| H19 | C19 | C26 | H261 | 56.2° | 177.9° |
| H19 | C19 | C26 | H262 | 63.8° | 57.9° |
| H19 | C19 | C26 | H263 | 176.2° | 62.2° |
| H261 | C26 | H262 | H263 | 120.0° | 120.0° |
| H25 | C25 | C24 | H24 | 0.0° | 0.2° |
| H22 | C22 | C23 | H23 | 0.2° | 0.0° |
| H23 | C23 | C24 | H24 | 0.7° | 0.0° |
