6IN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.39Å | 1.41Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | O41 | sing | 1.36Å | 1.40Å | |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | sing | 1.39Å | 1.42Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | doub | 1.41Å | 1.39Å | Aromatic |
| C4 | N10 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C5 | C12 | sing | 1.46Å | 1.40Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| N10 | C7 | sing | 1.37Å | 1.38Å | Aromatic |
| N10 | C13 | sing | 1.46Å | 1.48Å | |
| C7 | C12 | doub | 1.34Å | 1.41Å | Aromatic |
| C7 | C27 | sing | 1.51Å | 1.54Å | |
| C12 | C32 | sing | 1.51Å | 1.51Å | |
| C13 | C14 | sing | 1.51Å | 1.52Å | |
| C13 | H131 | sing | 1.09Å | 1.11Å | |
| C13 | H132 | sing | 1.09Å | 1.12Å | |
| C14 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | C21 | sing | 1.38Å | 1.42Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C19 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C20 | C21 | doub | 1.38Å | 1.41Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| C21 | H21 | sing | 1.08Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.12Å | |
| C27 | H272 | sing | 1.09Å | 1.11Å | |
| C27 | H273 | sing | 1.09Å | 1.11Å | |
| C32 | C34 | sing | 1.51Å | 1.48Å | |
| C32 | H321 | sing | 1.09Å | 1.11Å | |
| C32 | H322 | sing | 1.09Å | 1.12Å | |
| C34 | N37 | sing | 1.35Å | 1.29Å | |
| C34 | O40 | doub | 1.21Å | 1.24Å | |
| N37 | H371 | sing | 0.97Å | 1.02Å | |
| N37 | H372 | sing | 0.97Å | 1.02Å | |
| O41 | C42 | sing | 1.43Å | 1.41Å | |
| C42 | C43 | sing | 1.53Å | 1.51Å | |
| C42 | H421 | sing | 1.09Å | 1.12Å | |
| C42 | H422 | sing | 1.09Å | 1.12Å | |
| C43 | C46 | sing | 1.53Å | 1.49Å | |
| C43 | H431 | sing | 1.09Å | 1.11Å | |
| C43 | H432 | sing | 1.09Å | 1.11Å | |
| C46 | C49 | sing | 1.51Å | 1.52Å | |
| C46 | H461 | sing | 1.09Å | 1.11Å | |
| C46 | H462 | sing | 1.09Å | 1.12Å | |
| C49 | O52 | sing | 1.34Å | 1.32Å | |
| C49 | O54 | doub | 1.21Å | 1.26Å | |
| O52 | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 118.3° | 120.3° |
| C2 | C1 | O41 | 120.7° | 119.9° |
| C1 | C2 | C3 | 118.8° | 120.6° |
| C1 | C2 | H2 | 121.0° | 119.7° |
| C6 | C1 | O41 | 121.0° | 119.8° |
| C1 | C6 | C5 | 122.8° | 119.6° |
| C1 | C6 | H6 | 118.4° | 120.2° |
| C1 | O41 | C42 | 119.8° | 106.8° |
| C3 | C2 | H2 | 120.3° | 119.7° |
| C2 | C3 | C4 | 122.3° | 120.0° |
| C2 | C3 | H3 | 118.4° | 119.9° |
| C4 | C3 | H3 | 119.3° | 120.1° |
| C3 | C4 | C5 | 118.9° | 119.6° |
| C3 | C4 | N10 | 133.4° | 133.3° |
| C5 | C4 | N10 | 107.6° | 107.1° |
| C4 | C5 | C6 | 118.9° | 120.0° |
| C4 | C5 | C12 | 109.3° | 106.1° |
| C4 | N10 | C7 | 108.7° | 109.8° |
| C4 | N10 | C13 | 128.8° | 125.1° |
| C6 | C5 | C12 | 131.8° | 133.9° |
| C5 | C6 | H6 | 118.8° | 120.2° |
| C5 | C12 | C7 | 105.2° | 107.0° |
| C5 | C12 | C32 | 129.0° | 126.5° |
| C7 | N10 | C13 | 122.5° | 125.1° |
| N10 | C7 | C12 | 109.2° | 109.9° |
| N10 | C7 | C27 | 125.5° | 125.0° |
| N10 | C13 | C14 | 114.6° | 109.5° |
| N10 | C13 | H131 | 110.3° | 109.5° |
| N10 | C13 | H132 | 110.3° | 109.5° |
| C12 | C7 | C27 | 125.3° | 125.0° |
| C7 | C12 | C32 | 125.8° | 126.5° |
| C7 | C27 | H271 | 125.5° | 109.4° |
| C7 | C27 | H272 | 106.6° | 109.5° |
| C7 | C27 | H273 | 106.5° | 109.4° |
| C12 | C32 | C34 | 116.5° | 109.5° |
| C12 | C32 | H321 | 109.7° | 109.5° |
| C12 | C32 | H322 | 109.7° | 109.5° |
| C14 | C13 | H131 | 110.4° | 109.5° |
| C14 | C13 | H132 | 110.4° | 109.4° |
| C13 | C14 | C17 | 121.9° | 119.9° |
| C13 | C14 | C21 | 119.1° | 120.0° |
| H131 | C13 | H132 | 99.9° | 109.4° |
| C17 | C14 | C21 | 119.0° | 120.1° |
| C14 | C17 | C18 | 120.1° | 120.0° |
| C14 | C17 | H17 | 120.1° | 120.0° |
| C14 | C21 | C20 | 119.4° | 120.0° |
| C14 | C21 | H21 | 120.6° | 120.1° |
| C18 | C17 | H17 | 119.8° | 120.0° |
| C17 | C18 | C19 | 121.2° | 120.0° |
| C17 | C18 | H18 | 120.1° | 120.0° |
| C19 | C18 | H18 | 118.7° | 120.0° |
| C18 | C19 | C20 | 119.6° | 120.0° |
| C18 | C19 | H19 | 119.5° | 120.0° |
| C20 | C19 | H19 | 120.9° | 120.0° |
| C19 | C20 | C21 | 120.7° | 120.0° |
| C19 | C20 | H20 | 119.2° | 120.0° |
| C21 | C20 | H20 | 120.1° | 120.0° |
| C20 | C21 | H21 | 120.0° | 120.0° |
| H271 | C27 | H272 | 106.5° | 109.5° |
| H271 | C27 | H273 | 106.6° | 109.5° |
| H272 | C27 | H273 | 103.0° | 109.5° |
| C34 | C32 | H321 | 109.6° | 109.4° |
| C34 | C32 | H322 | 109.6° | 109.5° |
| C32 | C34 | N37 | 109.9° | 120.0° |
| C32 | C34 | O40 | 123.2° | 120.0° |
| H321 | C32 | H322 | 100.5° | 109.5° |
| N37 | C34 | O40 | 126.8° | 120.0° |
| C34 | N37 | H371 | 126.9° | 120.0° |
| C34 | N37 | H372 | 109.9° | 120.1° |
| H371 | N37 | H372 | 123.1° | 120.0° |
| O41 | C42 | C43 | 102.3° | 109.5° |
| O41 | C42 | H421 | 115.0° | 109.5° |
| O41 | C42 | H422 | 115.0° | 109.4° |
| C43 | C42 | H421 | 115.0° | 109.5° |
| C43 | C42 | H422 | 114.9° | 109.5° |
| C42 | C43 | C46 | 112.4° | 109.5° |
| C42 | C43 | H431 | 111.2° | 109.5° |
| C42 | C43 | H432 | 111.2° | 109.5° |
| H421 | C42 | H422 | 95.5° | 109.4° |
| C46 | C43 | H431 | 111.1° | 109.4° |
| C46 | C43 | H432 | 111.1° | 109.4° |
| C43 | C46 | C49 | 111.8° | 109.5° |
| C43 | C46 | H461 | 111.4° | 109.5° |
| C43 | C46 | H462 | 111.4° | 109.5° |
| H431 | C43 | H432 | 99.3° | 109.5° |
| C49 | C46 | H461 | 111.3° | 109.5° |
| C49 | C46 | H462 | 111.3° | 109.5° |
| C46 | C49 | O52 | 108.2° | 120.0° |
| C46 | C49 | O54 | 132.0° | 120.0° |
| H461 | C46 | H462 | 99.0° | 109.4° |
| O52 | C49 | O54 | 119.8° | 120.0° |
| C49 | O52 | HXT | 108.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | O41 | 179.0° | 179.9° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.6° | 0.0° |
| C1 | C2 | C3 | H3 | 179.4° | 179.9° |
| C2 | C1 | C6 | C5 | 0.4° | 0.1° |
| C2 | C1 | C6 | H6 | 179.6° | 179.9° |
| C2 | C1 | O41 | C42 | 176.6° | 0.1° |
| C6 | C1 | C2 | C3 | 0.7° | 0.1° |
| C6 | C1 | C2 | H2 | 179.3° | 180.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | C12 | 179.5° | 179.7° |
| C6 | C1 | O41 | C42 | 2.3° | 180.0° |
| O41 | C1 | C2 | C3 | 179.6° | 180.0° |
| O41 | C1 | C2 | H2 | 0.3° | 0.1° |
| O41 | C1 | C6 | C5 | 179.4° | 180.0° |
| O41 | C1 | C6 | H6 | 0.6° | 0.0° |
| C1 | O41 | C42 | C43 | 108.9° | 179.9° |
| C1 | O41 | C42 | H421 | 16.3° | 59.9° |
| C1 | O41 | C42 | H422 | 125.8° | 60.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.2° | 0.1° |
| C2 | C3 | C4 | N10 | 179.8° | 180.0° |
| H2 | C2 | C3 | C4 | 179.4° | 179.9° |
| H2 | C2 | C3 | H3 | 0.6° | 0.0° |
| C3 | C4 | C5 | N10 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C3 | C4 | C5 | C12 | 179.7° | 179.7° |
| C3 | C4 | N10 | C7 | 180.0° | 179.9° |
| C3 | C4 | N10 | C13 | 0.8° | 0.0° |
| H3 | C3 | C4 | C5 | 179.8° | 179.9° |
| H3 | C3 | C4 | N10 | 0.2° | 0.1° |
| C4 | C5 | C6 | C12 | 179.6° | 179.7° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| C5 | C4 | N10 | C7 | 0.0° | 0.0° |
| C5 | C4 | N10 | C13 | 179.2° | 179.9° |
| C4 | C5 | C12 | C7 | 0.4° | 0.3° |
| C4 | C5 | C12 | C32 | 179.9° | 179.7° |
| N10 | C4 | C5 | C6 | 179.9° | 180.0° |
| N10 | C4 | C5 | C12 | 0.2° | 0.2° |
| C4 | N10 | C7 | C13 | 179.3° | 179.9° |
| C4 | N10 | C7 | C12 | 0.3° | 0.2° |
| C4 | N10 | C7 | C27 | 179.9° | 180.0° |
| C4 | N10 | C13 | C14 | 59.4° | 90.0° |
| C4 | N10 | C13 | H131 | 175.3° | 30.1° |
| C4 | N10 | C13 | H132 | 65.8° | 150.0° |
| C6 | C5 | C12 | C7 | 180.0° | 180.0° |
| C6 | C5 | C12 | C32 | 0.5° | 0.0° |
| C12 | C5 | C6 | H6 | 0.5° | 0.3° |
| C5 | C12 | C7 | N10 | 0.4° | 0.3° |
| C5 | C12 | C7 | C32 | 179.5° | 180.0° |
| C5 | C12 | C7 | C27 | 179.8° | 179.9° |
| C5 | C12 | C32 | C34 | 42.1° | 90.0° |
| C5 | C12 | C32 | H321 | 167.3° | 150.0° |
| C5 | C12 | C32 | H322 | 83.2° | 30.1° |
| N10 | C7 | C12 | C27 | 179.8° | 179.8° |
| N10 | C7 | C12 | C32 | 179.9° | 179.7° |
| C7 | N10 | C13 | C14 | 121.4° | 89.9° |
| C7 | N10 | C13 | H131 | 3.9° | 150.0° |
| C7 | N10 | C13 | H132 | 113.3° | 30.0° |
| N10 | C7 | C27 | H271 | 180.0° | 89.9° |
| N10 | C7 | C27 | H272 | 54.8° | 150.1° |
| N10 | C7 | C27 | H273 | 54.7° | 30.1° |
| C13 | N10 | C7 | C12 | 179.6° | 179.7° |
| C13 | N10 | C7 | C27 | 0.7° | 0.1° |
| N10 | C13 | C14 | H131 | 125.2° | 120.1° |
| N10 | C13 | C14 | H132 | 125.2° | 120.0° |
| N10 | C13 | H131 | H132 | 116.1° | 120.0° |
| N10 | C13 | C14 | C17 | 36.8° | 90.1° |
| N10 | C13 | C14 | C21 | 142.2° | 90.3° |
| C12 | C7 | C27 | H271 | 0.3° | 90.3° |
| C12 | C7 | C27 | H272 | 125.5° | 29.7° |
| C12 | C7 | C27 | H273 | 125.0° | 149.7° |
| C7 | C12 | C32 | C34 | 137.3° | 90.0° |
| C7 | C12 | C32 | H321 | 12.1° | 30.0° |
| C7 | C12 | C32 | H322 | 97.5° | 149.9° |
| C27 | C7 | C12 | C32 | 0.3° | 0.1° |
| C7 | C27 | H271 | H272 | 125.2° | 120.0° |
| C7 | C27 | H271 | H273 | 125.3° | 119.9° |
| C7 | C27 | H272 | H273 | 112.0° | 120.0° |
| C12 | C32 | C34 | H321 | 125.3° | 120.0° |
| C12 | C32 | C34 | H322 | 125.3° | 120.1° |
| C12 | C32 | H321 | H322 | 115.5° | 120.0° |
| C12 | C32 | C34 | N37 | 133.6° | 180.0° |
| C12 | C32 | C34 | O40 | 43.1° | 0.1° |
| C14 | C13 | H131 | H132 | 116.3° | 119.9° |
| C13 | C14 | C17 | C21 | 179.0° | 179.7° |
| C13 | C14 | C17 | C18 | 179.9° | 180.0° |
| C13 | C14 | C17 | H17 | 0.1° | 0.1° |
| C13 | C14 | C21 | C20 | 179.9° | 179.8° |
| C13 | C14 | C21 | H21 | 0.1° | 0.3° |
| H131 | C13 | C14 | C17 | 88.4° | 30.0° |
| H131 | C13 | C14 | C21 | 92.6° | 149.7° |
| H132 | C13 | C14 | C17 | 162.1° | 149.9° |
| H132 | C13 | C14 | C21 | 16.9° | 29.7° |
| C14 | C17 | C18 | H17 | 180.0° | 179.9° |
| C14 | C17 | C18 | C19 | 0.9° | 0.1° |
| C14 | C17 | C18 | H18 | 179.1° | 179.9° |
| C17 | C14 | C21 | C20 | 0.9° | 0.5° |
| C17 | C14 | C21 | H21 | 179.1° | 180.0° |
| C21 | C14 | C17 | C18 | 0.9° | 0.3° |
| C21 | C14 | C17 | H17 | 179.1° | 179.7° |
| C14 | C21 | C20 | C19 | 0.8° | 0.4° |
| C14 | C21 | C20 | H21 | 180.0° | 179.5° |
| C14 | C21 | C20 | H20 | 179.2° | 179.6° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.8° | 0.1° |
| C17 | C18 | C19 | H19 | 179.2° | 179.9° |
| H17 | C17 | C18 | C19 | 179.1° | 180.0° |
| H17 | C17 | C18 | H18 | 0.9° | 0.0° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.8° | 0.1° |
| C18 | C19 | C20 | H20 | 179.3° | 179.9° |
| H18 | C18 | C19 | C20 | 179.2° | 180.0° |
| H18 | C18 | C19 | H19 | 0.8° | 0.1° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | H21 | 179.2° | 179.9° |
| H19 | C19 | C20 | C21 | 179.2° | 179.9° |
| H19 | C19 | C20 | H20 | 0.7° | 0.0° |
| H20 | C20 | C21 | H21 | 0.8° | 0.1° |
| H271 | C27 | H272 | H273 | 112.0° | 120.0° |
| C34 | C32 | H321 | H322 | 115.4° | 120.0° |
| C32 | C34 | N37 | O40 | 176.6° | 179.9° |
| C32 | C34 | N37 | H371 | 3.4° | 179.9° |
| C32 | C34 | N37 | H372 | 180.0° | 0.1° |
| H321 | C32 | C34 | N37 | 101.1° | 60.0° |
| H321 | C32 | C34 | O40 | 82.1° | 120.1° |
| H322 | C32 | C34 | N37 | 8.3° | 59.9° |
| H322 | C32 | C34 | O40 | 168.4° | 120.0° |
| C34 | N37 | H371 | H372 | 176.2° | 180.0° |
| O40 | C34 | N37 | H371 | 180.0° | 0.0° |
| O40 | C34 | N37 | H372 | 3.4° | 180.0° |
| O41 | C42 | C43 | H421 | 125.3° | 120.0° |
| O41 | C42 | C43 | H422 | 125.3° | 120.0° |
| O41 | C42 | H421 | H422 | 120.9° | 119.9° |
| O41 | C42 | C43 | C46 | 179.1° | 180.0° |
| O41 | C42 | C43 | H431 | 55.7° | 60.0° |
| O41 | C42 | C43 | H432 | 53.9° | 60.0° |
| C43 | C42 | H421 | H422 | 120.8° | 120.0° |
| C42 | C43 | C46 | H431 | 125.2° | 120.0° |
| C42 | C43 | C46 | H432 | 125.3° | 120.1° |
| C42 | C43 | H431 | H432 | 117.1° | 120.0° |
| C42 | C43 | C46 | C49 | 136.4° | 180.0° |
| C42 | C43 | C46 | H461 | 11.2° | 60.0° |
| C42 | C43 | C46 | H462 | 98.3° | 59.9° |
| H421 | C42 | C43 | C46 | 53.8° | 60.0° |
| H421 | C42 | C43 | H431 | 179.0° | 180.0° |
| H421 | C42 | C43 | H432 | 71.4° | 60.0° |
| H422 | C42 | C43 | C46 | 55.6° | 60.0° |
| H422 | C42 | C43 | H431 | 69.6° | 60.0° |
| H422 | C42 | C43 | H432 | 179.2° | 180.0° |
| C46 | C43 | H431 | H432 | 117.0° | 119.9° |
| C43 | C46 | C49 | H461 | 125.3° | 120.1° |
| C43 | C46 | C49 | H462 | 125.3° | 120.0° |
| C43 | C46 | H461 | H462 | 117.3° | 119.9° |
| C43 | C46 | C49 | O52 | 161.1° | 180.0° |
| C43 | C46 | C49 | O54 | 17.6° | 0.0° |
| H431 | C43 | C46 | C49 | 98.3° | 60.0° |
| H431 | C43 | C46 | H461 | 136.4° | 179.9° |
| H431 | C43 | C46 | H462 | 26.9° | 60.0° |
| H432 | C43 | C46 | C49 | 11.2° | 60.0° |
| H432 | C43 | C46 | H461 | 114.1° | 60.1° |
| H432 | C43 | C46 | H462 | 136.4° | 180.0° |
| C49 | C46 | H461 | H462 | 117.2° | 120.0° |
| C46 | C49 | O52 | O54 | 178.8° | 180.0° |
| C46 | C49 | O52 | HXT | 180.0° | 180.0° |
| H461 | C46 | C49 | O52 | 73.6° | 60.0° |
| H461 | C46 | C49 | O54 | 107.7° | 120.1° |
| H462 | C46 | C49 | O52 | 35.8° | 60.0° |
| H462 | C46 | C49 | O54 | 142.9° | 120.0° |
| O54 | C49 | O52 | HXT | 1.2° | 0.0° |
