9F9
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C01 | O05 | sing | 1.43Å | 1.44Å | |
O05 | C06 | sing | 1.36Å | 1.37Å | |
C06 | C07 | sing | 1.39Å | 1.39Å | Aromatic |
C06 | C15 | doub | 1.40Å | 1.40Å | Aromatic |
C07 | C09 | doub | 1.38Å | 1.38Å | Aromatic |
C09 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
C11 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
C13 | C15 | sing | 1.40Å | 1.40Å | Aromatic |
C15 | C16 | sing | 1.48Å | 1.50Å | |
C16 | O17 | doub | 1.22Å | 1.23Å | |
C16 | N18 | sing | 1.35Å | 1.36Å | |
N18 | C20 | sing | 1.40Å | 1.42Å | |
C20 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
C20 | C39 | doub | 1.39Å | 1.41Å | Aromatic |
C21 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
C23 | N24 | sing | 1.40Å | 1.39Å | |
C23 | C36 | sing | 1.40Å | 1.39Å | Aromatic |
N24 | C25 | sing | 1.46Å | 1.46Å | |
N24 | C29 | sing | 1.35Å | 1.38Å | |
C29 | O30 | doub | 1.22Å | 1.22Å | |
C29 | N31 | sing | 1.35Å | 1.38Å | |
N31 | C32 | sing | 1.47Å | 1.48Å | |
N31 | C36 | sing | 1.39Å | 1.39Å | |
C36 | C37 | doub | 1.39Å | 1.38Å | Aromatic |
C37 | C39 | sing | 1.39Å | 1.42Å | Aromatic |
C39 | N40 | sing | 1.40Å | 1.39Å | |
N40 | C41 | sing | 1.47Å | 1.47Å | |
N40 | C53 | sing | 1.47Å | 1.46Å | |
C41 | C44 | sing | 1.53Å | 1.51Å | |
C44 | C47 | sing | 1.53Å | 1.52Å | |
C47 | C50 | sing | 1.53Å | 1.51Å | |
C50 | C53 | sing | 1.53Å | 1.50Å | |
C01 | H011 | sing | 1.09Å | 1.10Å | |
C01 | H012 | sing | 1.09Å | 1.10Å | |
C01 | H013 | sing | 1.09Å | 1.10Å | |
C07 | H07 | sing | 1.08Å | 1.08Å | |
C09 | H09 | sing | 1.08Å | 1.08Å | |
C11 | H11 | sing | 1.08Å | 1.08Å | |
C13 | H13 | sing | 1.08Å | 1.08Å | |
N18 | H18 | sing | 0.97Å | 1.00Å | |
C21 | H21 | sing | 1.08Å | 1.08Å | |
C25 | H251 | sing | 1.09Å | 1.10Å | |
C25 | H252 | sing | 1.09Å | 1.10Å | |
C25 | H253 | sing | 1.09Å | 1.10Å | |
C32 | H321 | sing | 1.09Å | 1.10Å | |
C32 | H322 | sing | 1.09Å | 1.10Å | |
C32 | H323 | sing | 1.09Å | 1.10Å | |
C37 | H37 | sing | 1.08Å | 1.08Å | |
C41 | H411 | sing | 1.09Å | 1.10Å | |
C41 | H412 | sing | 1.09Å | 1.10Å | |
C53 | H531 | sing | 1.09Å | 1.10Å | |
C53 | H532 | sing | 1.09Å | 1.10Å | |
C44 | H441 | sing | 1.09Å | 1.10Å | |
C44 | H442 | sing | 1.09Å | 1.10Å | |
C47 | H471 | sing | 1.09Å | 1.10Å | |
C47 | H472 | sing | 1.09Å | 1.10Å | |
C50 | H501 | sing | 1.09Å | 1.10Å | |
C50 | H502 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C01 | O05 | C06 | 117.2° | 117.0° |
O05 | C01 | H011 | 109.5° | 109.5° |
O05 | C01 | H012 | 109.4° | 109.5° |
O05 | C01 | H013 | 109.5° | 109.5° |
O05 | C06 | C07 | 122.1° | 120.2° |
O05 | C06 | C15 | 116.7° | 120.2° |
C07 | C06 | C15 | 121.1° | 119.7° |
C06 | C07 | C09 | 119.4° | 120.1° |
C06 | C07 | H07 | 120.3° | 119.9° |
C06 | C15 | C13 | 117.9° | 119.6° |
C06 | C15 | C16 | 127.8° | 120.1° |
C07 | C09 | C11 | 120.4° | 120.4° |
C09 | C07 | H07 | 120.3° | 120.0° |
C07 | C09 | H09 | 119.8° | 119.8° |
C09 | C11 | C13 | 120.6° | 120.3° |
C11 | C09 | H09 | 119.8° | 119.8° |
C09 | C11 | H11 | 119.7° | 119.8° |
C11 | C13 | C15 | 120.5° | 119.9° |
C13 | C11 | H11 | 119.7° | 119.8° |
C11 | C13 | H13 | 119.7° | 120.1° |
C13 | C15 | C16 | 114.2° | 120.2° |
C15 | C13 | H13 | 119.7° | 120.0° |
C15 | C16 | O17 | 121.2° | 120.0° |
C15 | C16 | N18 | 116.5° | 120.0° |
O17 | C16 | N18 | 122.3° | 120.0° |
C16 | N18 | C20 | 130.2° | 120.0° |
C16 | N18 | H18 | 114.9° | 120.0° |
N18 | C20 | C21 | 120.0° | 120.0° |
N18 | C20 | C39 | 116.5° | 120.0° |
C20 | N18 | H18 | 114.9° | 120.0° |
C21 | C20 | C39 | 123.4° | 120.0° |
C20 | C21 | C23 | 118.9° | 119.9° |
C20 | C21 | H21 | 120.6° | 120.0° |
C20 | C39 | C37 | 114.7° | 120.1° |
C20 | C39 | N40 | 123.2° | 119.9° |
C21 | C23 | N24 | 132.5° | 133.1° |
C21 | C23 | C36 | 120.0° | 120.0° |
C23 | C21 | H21 | 120.5° | 120.1° |
N24 | C23 | C36 | 107.5° | 106.8° |
C23 | N24 | C25 | 126.3° | 125.8° |
C23 | N24 | C29 | 109.5° | 108.3° |
C23 | C36 | N31 | 107.0° | 106.8° |
C23 | C36 | C37 | 120.1° | 120.0° |
C25 | N24 | C29 | 124.2° | 125.8° |
N24 | C25 | H251 | 109.5° | 109.5° |
N24 | C25 | H252 | 109.5° | 109.4° |
N24 | C25 | H253 | 109.5° | 109.5° |
N24 | C29 | O30 | 126.6° | 125.2° |
N24 | C29 | N31 | 106.4° | 109.7° |
O30 | C29 | N31 | 127.0° | 125.2° |
C29 | N31 | C32 | 123.9° | 125.8° |
C29 | N31 | C36 | 109.6° | 108.4° |
C32 | N31 | C36 | 126.5° | 125.8° |
N31 | C32 | H321 | 109.5° | 109.4° |
N31 | C32 | H322 | 109.5° | 109.4° |
N31 | C32 | H323 | 109.5° | 109.5° |
N31 | C36 | C37 | 132.9° | 133.2° |
C36 | C37 | C39 | 122.9° | 119.9° |
C36 | C37 | H37 | 118.5° | 120.0° |
C37 | C39 | N40 | 122.0° | 119.9° |
C39 | C37 | H37 | 118.6° | 120.1° |
C39 | N40 | C41 | 113.0° | 111.0° |
C39 | N40 | C53 | 120.2° | 111.1° |
C41 | N40 | C53 | 114.9° | 111.1° |
N40 | C41 | C44 | 112.7° | 109.6° |
N40 | C41 | H411 | 108.7° | 109.5° |
N40 | C41 | H412 | 108.7° | 109.4° |
N40 | C53 | C50 | 109.9° | 109.6° |
N40 | C53 | H531 | 109.4° | 109.4° |
N40 | C53 | H532 | 109.4° | 109.4° |
C41 | C44 | C47 | 110.5° | 109.3° |
C44 | C41 | H411 | 108.7° | 109.5° |
C44 | C41 | H412 | 108.6° | 109.5° |
C41 | C44 | H441 | 109.2° | 109.6° |
C41 | C44 | H442 | 109.2° | 109.5° |
C44 | C47 | C50 | 110.7° | 109.2° |
C47 | C44 | H441 | 109.2° | 109.5° |
C47 | C44 | H442 | 109.2° | 109.5° |
C44 | C47 | H471 | 109.1° | 109.6° |
C44 | C47 | H472 | 109.1° | 109.6° |
C47 | C50 | C53 | 110.8° | 109.3° |
C50 | C47 | H471 | 109.2° | 109.5° |
C50 | C47 | H472 | 109.1° | 109.5° |
C47 | C50 | H501 | 109.2° | 109.5° |
C47 | C50 | H502 | 109.2° | 109.5° |
C50 | C53 | H531 | 109.4° | 109.5° |
C50 | C53 | H532 | 109.3° | 109.5° |
C53 | C50 | H501 | 109.1° | 109.5° |
C53 | C50 | H502 | 109.1° | 109.5° |
H011 | C01 | H012 | 109.5° | 109.4° |
H011 | C01 | H013 | 109.4° | 109.5° |
H012 | C01 | H013 | 109.5° | 109.4° |
H251 | C25 | H252 | 109.5° | 109.4° |
H251 | C25 | H253 | 109.4° | 109.6° |
H252 | C25 | H253 | 109.5° | 109.4° |
H321 | C32 | H322 | 109.5° | 109.5° |
H321 | C32 | H323 | 109.5° | 109.5° |
H322 | C32 | H323 | 109.4° | 109.5° |
H411 | C41 | H412 | 109.5° | 109.4° |
H531 | C53 | H532 | 109.5° | 109.4° |
H441 | C44 | H442 | 109.5° | 109.5° |
H471 | C47 | H472 | 109.5° | 109.6° |
H501 | C50 | H502 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C01 | O05 | C06 | C07 | 6.0° | 0.0° |
C01 | O05 | C06 | C15 | 172.0° | 179.7° |
O05 | C01 | H011 | H012 | 120.0° | 120.0° |
O05 | C01 | H011 | H013 | 120.0° | 120.1° |
O05 | C01 | H012 | H013 | 120.0° | 120.0° |
O05 | C06 | C07 | C15 | 178.0° | 179.8° |
O05 | C06 | C07 | C09 | 179.7° | 180.0° |
O05 | C06 | C15 | C13 | 179.0° | 179.7° |
O05 | C06 | C15 | C16 | 3.5° | 0.0° |
C06 | O05 | C01 | H011 | 180.0° | 60.0° |
C06 | O05 | C01 | H012 | 60.0° | 180.0° |
C06 | O05 | C01 | H013 | 60.0° | 60.0° |
O05 | C06 | C07 | H07 | 0.3° | 0.0° |
C06 | C07 | C09 | H07 | 180.0° | 180.0° |
C06 | C07 | C09 | C11 | 1.3° | 0.1° |
C07 | C06 | C15 | C13 | 2.9° | 0.6° |
C07 | C06 | C15 | C16 | 178.4° | 179.7° |
C06 | C07 | C09 | H09 | 178.7° | 180.0° |
C15 | C06 | C07 | C09 | 2.4° | 0.2° |
C06 | C15 | C13 | C11 | 2.5° | 0.6° |
C06 | C15 | C13 | C16 | 176.1° | 179.7° |
C06 | C15 | C16 | O17 | 174.8° | 0.0° |
C06 | C15 | C16 | N18 | 8.4° | 180.0° |
C15 | C06 | C07 | H07 | 177.6° | 179.7° |
C06 | C15 | C13 | H13 | 177.5° | 179.7° |
C07 | C09 | C11 | H09 | 180.0° | 179.9° |
C07 | C09 | C11 | C13 | 0.8° | 0.0° |
C07 | C09 | C11 | H11 | 179.1° | 180.0° |
C09 | C11 | C13 | H11 | 180.0° | 180.0° |
C09 | C11 | C13 | C15 | 1.5° | 0.3° |
C11 | C09 | C07 | H07 | 178.7° | 180.0° |
C09 | C11 | C13 | H13 | 178.5° | 180.0° |
C11 | C13 | C15 | H13 | 180.0° | 179.7° |
C11 | C13 | C15 | C16 | 178.6° | 179.7° |
C13 | C11 | C09 | H09 | 179.2° | 180.0° |
C13 | C15 | C16 | O17 | 9.5° | 179.7° |
C13 | C15 | C16 | N18 | 167.3° | 0.3° |
C15 | C13 | C11 | H11 | 178.5° | 179.7° |
C15 | C16 | O17 | N18 | 176.6° | 180.0° |
C15 | C16 | N18 | C20 | 173.9° | 175.5° |
C16 | C15 | C13 | H13 | 1.4° | 0.0° |
C15 | C16 | N18 | H18 | 6.1° | 4.5° |
O17 | C16 | N18 | C20 | 2.9° | 4.6° |
O17 | C16 | N18 | H18 | 177.1° | 175.5° |
C16 | N18 | C20 | H18 | 180.0° | 180.0° |
C16 | N18 | C20 | C21 | 19.6° | 34.7° |
C16 | N18 | C20 | C39 | 156.2° | 145.6° |
N18 | C20 | C21 | C39 | 175.5° | 179.7° |
N18 | C20 | C21 | C23 | 177.2° | 180.0° |
N18 | C20 | C39 | C37 | 177.8° | 179.7° |
N18 | C20 | C39 | N40 | 0.6° | 0.0° |
N18 | C20 | C21 | H21 | 2.8° | 0.0° |
C20 | C21 | C23 | H21 | 180.0° | 180.0° |
C20 | C21 | C23 | N24 | 178.9° | 180.0° |
C20 | C21 | C23 | C36 | 0.8° | 0.0° |
C21 | C20 | C39 | C37 | 2.2° | 0.6° |
C21 | C20 | C39 | N40 | 176.2° | 179.7° |
C21 | C20 | N18 | H18 | 160.4° | 145.3° |
C39 | C20 | C21 | C23 | 1.8° | 0.3° |
C20 | C39 | C37 | C36 | 1.7° | 0.6° |
C20 | C39 | C37 | N40 | 178.4° | 179.7° |
C20 | C39 | N40 | C41 | 75.9° | 120.0° |
C20 | C39 | N40 | C53 | 143.2° | 115.8° |
C39 | C20 | N18 | H18 | 23.8° | 34.4° |
C39 | C20 | C21 | H21 | 178.2° | 179.7° |
C20 | C39 | C37 | H37 | 178.2° | 179.7° |
C21 | C23 | N24 | C36 | 179.7° | 180.0° |
C21 | C23 | N24 | C25 | 0.4° | 0.1° |
C21 | C23 | N24 | C29 | 179.9° | 180.0° |
C21 | C23 | C36 | N31 | 179.9° | 180.0° |
C21 | C23 | C36 | C37 | 0.4° | 0.0° |
C23 | N24 | C25 | C29 | 179.4° | 180.0° |
C23 | N24 | C29 | O30 | 179.7° | 179.9° |
C23 | N24 | C29 | N31 | 0.4° | 0.1° |
N24 | C23 | C36 | N31 | 0.4° | 0.0° |
N24 | C23 | C36 | C37 | 179.4° | 180.0° |
N24 | C23 | C21 | H21 | 1.1° | 0.0° |
C23 | N24 | C25 | H251 | 180.0° | 90.1° |
C23 | N24 | C25 | H252 | 60.0° | 150.0° |
C23 | N24 | C25 | H253 | 60.0° | 30.1° |
C36 | C23 | N24 | C25 | 180.0° | 179.9° |
C36 | C23 | N24 | C29 | 0.5° | 0.1° |
C23 | C36 | N31 | C29 | 0.1° | 0.0° |
C23 | C36 | N31 | C32 | 179.4° | 180.0° |
C23 | C36 | N31 | C37 | 179.7° | 179.9° |
C23 | C36 | C37 | C39 | 0.9° | 0.3° |
C36 | C23 | C21 | H21 | 179.2° | 180.0° |
C23 | C36 | C37 | H37 | 179.1° | 180.0° |
C25 | N24 | C29 | O30 | 0.2° | 0.1° |
C25 | N24 | C29 | N31 | 179.9° | 179.9° |
N24 | C25 | H251 | H252 | 120.0° | 120.0° |
N24 | C25 | H251 | H253 | 120.0° | 120.1° |
N24 | C25 | H252 | H253 | 120.0° | 120.0° |
N24 | C29 | O30 | N31 | 179.9° | 179.9° |
N24 | C29 | N31 | C32 | 179.7° | 180.0° |
N24 | C29 | N31 | C36 | 0.2° | 0.0° |
C29 | N24 | C25 | H251 | 0.6° | 89.9° |
C29 | N24 | C25 | H252 | 120.6° | 30.0° |
C29 | N24 | C25 | H253 | 119.4° | 150.0° |
O30 | C29 | N31 | C32 | 0.3° | 0.1° |
O30 | C29 | N31 | C36 | 179.9° | 179.9° |
C29 | N31 | C32 | C36 | 179.5° | 180.0° |
C29 | N31 | C36 | C37 | 179.5° | 179.9° |
C29 | N31 | C32 | H321 | 180.0° | 0.0° |
C29 | N31 | C32 | H322 | 60.0° | 119.9° |
C29 | N31 | C32 | H323 | 60.0° | 120.0° |
C32 | N31 | C36 | C37 | 0.9° | 0.1° |
N31 | C32 | H321 | H322 | 120.0° | 119.9° |
N31 | C32 | H321 | H323 | 120.0° | 120.0° |
N31 | C32 | H322 | H323 | 120.0° | 120.0° |
N31 | C36 | C37 | C39 | 179.5° | 179.8° |
C36 | N31 | C32 | H321 | 0.5° | 180.0° |
C36 | N31 | C32 | H322 | 120.5° | 60.0° |
C36 | N31 | C32 | H323 | 119.5° | 60.0° |
N31 | C36 | C37 | H37 | 0.6° | 0.1° |
C36 | C37 | C39 | H37 | 180.0° | 179.7° |
C36 | C37 | C39 | N40 | 176.7° | 179.7° |
C37 | C39 | N40 | C41 | 102.4° | 60.3° |
C37 | C39 | N40 | C53 | 38.5° | 63.9° |
C39 | N40 | C41 | C53 | 143.1° | 124.1° |
C39 | N40 | C41 | C44 | 165.1° | 174.1° |
C39 | N40 | C53 | C50 | 164.9° | 174.2° |
N40 | C39 | C37 | H37 | 3.3° | 0.1° |
C39 | N40 | C41 | H411 | 74.4° | 65.8° |
C39 | N40 | C41 | H412 | 44.6° | 54.1° |
C39 | N40 | C53 | H531 | 44.9° | 54.1° |
C39 | N40 | C53 | H532 | 75.0° | 65.7° |
N40 | C41 | C44 | H411 | 120.5° | 120.1° |
N40 | C41 | C44 | H412 | 120.5° | 120.0° |
N40 | C41 | C44 | C47 | 49.7° | 59.2° |
C41 | N40 | C53 | C50 | 54.8° | 61.7° |
N40 | C41 | H411 | H412 | 118.6° | 119.9° |
C41 | N40 | C53 | H531 | 174.9° | 178.2° |
C41 | N40 | C53 | H532 | 65.2° | 58.4° |
N40 | C41 | C44 | H441 | 169.9° | 179.1° |
N40 | C41 | C44 | H442 | 70.4° | 60.7° |
C53 | N40 | C41 | C44 | 51.8° | 61.7° |
N40 | C53 | C50 | C47 | 57.5° | 59.2° |
N40 | C53 | C50 | H531 | 120.1° | 120.0° |
N40 | C53 | C50 | H532 | 120.1° | 120.0° |
C53 | N40 | C41 | H411 | 68.7° | 58.4° |
C53 | N40 | C41 | H412 | 172.3° | 178.2° |
N40 | C53 | H531 | H532 | 119.8° | 119.9° |
N40 | C53 | C50 | H501 | 177.6° | 179.1° |
N40 | C53 | C50 | H502 | 62.8° | 60.8° |
C41 | C44 | C47 | H441 | 120.2° | 120.0° |
C41 | C44 | C47 | H442 | 120.2° | 119.9° |
C41 | C44 | C47 | C50 | 53.5° | 57.7° |
C44 | C41 | H411 | H412 | 118.5° | 119.9° |
C41 | C44 | H441 | H442 | 119.5° | 120.1° |
C41 | C44 | C47 | H471 | 66.7° | 62.2° |
C41 | C44 | C47 | H472 | 173.7° | 177.5° |
C44 | C47 | C50 | H471 | 120.2° | 120.0° |
C44 | C47 | C50 | H472 | 120.2° | 119.9° |
C44 | C47 | C50 | C53 | 58.1° | 57.7° |
C47 | C44 | C41 | H411 | 70.8° | 60.9° |
C47 | C44 | C41 | H412 | 170.2° | 179.2° |
C47 | C44 | H441 | H442 | 119.5° | 120.1° |
C44 | C47 | H471 | H472 | 119.4° | 120.2° |
C44 | C47 | C50 | H501 | 178.3° | 177.6° |
C44 | C47 | C50 | H502 | 62.0° | 62.2° |
C47 | C50 | C53 | H501 | 120.2° | 119.9° |
C47 | C50 | C53 | H502 | 120.2° | 120.0° |
C47 | C50 | C53 | H531 | 177.5° | 179.2° |
C47 | C50 | C53 | H532 | 62.6° | 60.8° |
C50 | C47 | C44 | H441 | 173.7° | 177.6° |
C50 | C47 | C44 | H442 | 66.7° | 62.2° |
C50 | C47 | H471 | H472 | 119.4° | 120.1° |
C47 | C50 | H501 | H502 | 119.4° | 120.2° |
C50 | C53 | H531 | H532 | 119.8° | 120.0° |
C53 | C50 | C47 | H471 | 62.0° | 62.3° |
C53 | C50 | C47 | H472 | 178.3° | 177.6° |
C53 | C50 | H501 | H502 | 119.4° | 120.1° |
H011 | C01 | H012 | H013 | 120.0° | 120.0° |
H07 | C07 | C09 | H09 | 1.2° | 0.0° |
H09 | C09 | C11 | H11 | 0.8° | 0.1° |
H11 | C11 | C13 | H13 | 1.5° | 0.0° |
H251 | C25 | H252 | H253 | 120.0° | 120.0° |
H321 | C32 | H322 | H323 | 120.0° | 120.1° |
H411 | C41 | C44 | H441 | 49.4° | 59.0° |
H411 | C41 | C44 | H442 | 169.1° | 179.2° |
H412 | C41 | C44 | H441 | 69.6° | 60.8° |
H412 | C41 | C44 | H442 | 50.1° | 59.3° |
H531 | C53 | C50 | H501 | 62.3° | 60.8° |
H531 | C53 | C50 | H502 | 57.3° | 59.3° |
H532 | C53 | C50 | H501 | 57.6° | 59.1° |
H532 | C53 | C50 | H502 | 177.2° | 179.2° |
H441 | C44 | C47 | H471 | 53.5° | 57.7° |
H441 | C44 | C47 | H472 | 66.2° | 62.5° |
H442 | C44 | C47 | H471 | 173.1° | 177.8° |
H442 | C44 | C47 | H472 | 53.5° | 57.6° |
H471 | C47 | C50 | H501 | 58.1° | 57.6° |
H471 | C47 | C50 | H502 | 177.8° | 177.8° |
H472 | C47 | C50 | H501 | 61.5° | 62.5° |
H472 | C47 | C50 | H502 | 58.1° | 57.7° |