LF1
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C01 | O05 | sing | 1.43Å | 1.43Å | |
O05 | C06 | sing | 1.36Å | 1.37Å | |
C06 | C07 | sing | 1.39Å | 1.39Å | Aromatic |
C06 | C15 | doub | 1.40Å | 1.41Å | Aromatic |
C07 | C09 | doub | 1.38Å | 1.38Å | Aromatic |
C09 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
C11 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
C13 | C15 | sing | 1.40Å | 1.40Å | Aromatic |
C15 | C16 | sing | 1.47Å | 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 | 1.41Å | Aromatic |
C20 | C39 | doub | 1.40Å | 1.42Å | Aromatic |
C21 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
C23 | N24 | sing | 1.40Å | 1.40Å | |
C23 | C36 | sing | 1.40Å | 1.39Å | Aromatic |
N24 | C25 | sing | 1.46Å | 1.47Å | |
N24 | C29 | sing | 1.35Å | 1.38Å | |
C29 | O30 | doub | 1.22Å | 1.21Å | |
C29 | N31 | sing | 1.35Å | 1.38Å | |
N31 | C32 | sing | 1.46Å | 1.46Å | |
N31 | C36 | sing | 1.40Å | 1.39Å | |
C36 | C37 | doub | 1.39Å | 1.37Å | Aromatic |
C37 | C39 | sing | 1.39Å | 1.39Å | Aromatic |
C39 | N40 | sing | 1.40Å | 1.41Å | |
N40 | C41 | sing | 1.47Å | 1.46Å | |
N40 | C52 | sing | 1.47Å | 1.46Å | |
C41 | C44 | sing | 1.53Å | 1.51Å | |
C44 | N47 | sing | 1.47Å | 1.46Å | |
N47 | C49 | sing | 1.47Å | 1.46Å | |
C49 | C52 | sing | 1.53Å | 1.50Å | |
C52 | C54 | sing | 1.53Å | 1.52Å | |
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 | |
C52 | H52 | sing | 1.09Å | 1.10Å | |
C44 | H441 | sing | 1.09Å | 1.10Å | |
C44 | H442 | sing | 1.09Å | 1.10Å | |
N47 | H47 | sing | 1.01Å | 1.00Å | |
C49 | H491 | sing | 1.09Å | 1.10Å | |
C49 | H492 | sing | 1.09Å | 1.10Å | |
C54 | H541 | sing | 1.09Å | 1.10Å | |
C54 | H542 | sing | 1.09Å | 1.10Å | |
C54 | H543 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C01 | O05 | C06 | 117.8° | 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 | 123.2° | 120.2° |
O05 | C06 | C15 | 116.0° | 120.2° |
C07 | C06 | C15 | 120.8° | 119.7° |
C06 | C07 | C09 | 119.7° | 120.1° |
C06 | C07 | H07 | 120.2° | 119.9° |
C06 | C15 | C13 | 118.3° | 119.6° |
C06 | C15 | C16 | 126.4° | 120.1° |
C07 | C09 | C11 | 120.4° | 120.4° |
C09 | C07 | H07 | 120.2° | 120.0° |
C07 | C09 | H09 | 119.8° | 119.8° |
C09 | C11 | C13 | 120.3° | 120.3° |
C11 | C09 | H09 | 119.8° | 119.8° |
C09 | C11 | H11 | 119.8° | 119.9° |
C11 | C13 | C15 | 120.5° | 119.9° |
C13 | C11 | H11 | 119.8° | 119.8° |
C11 | C13 | H13 | 119.8° | 120.1° |
C13 | C15 | C16 | 115.3° | 120.2° |
C15 | C13 | H13 | 119.7° | 120.0° |
C15 | C16 | O17 | 120.4° | 120.0° |
C15 | C16 | N18 | 116.3° | 120.0° |
O17 | C16 | N18 | 123.3° | 120.0° |
C16 | N18 | C20 | 128.2° | 120.0° |
C16 | N18 | H18 | 115.9° | 120.0° |
N18 | C20 | C21 | 122.1° | 119.9° |
N18 | C20 | C39 | 117.9° | 119.9° |
C20 | N18 | H18 | 115.9° | 120.0° |
C21 | C20 | C39 | 120.0° | 120.1° |
C20 | C21 | C23 | 118.6° | 119.9° |
C20 | C21 | H21 | 120.7° | 120.1° |
C20 | C39 | C37 | 119.6° | 120.1° |
C20 | C39 | N40 | 119.8° | 120.0° |
C21 | C23 | N24 | 133.0° | 133.2° |
C21 | C23 | C36 | 120.6° | 120.0° |
C23 | C21 | H21 | 120.7° | 120.0° |
N24 | C23 | C36 | 106.4° | 106.8° |
C23 | N24 | C25 | 126.3° | 125.8° |
C23 | N24 | C29 | 109.6° | 108.3° |
C23 | C36 | N31 | 107.8° | 106.8° |
C23 | C36 | C37 | 121.2° | 120.1° |
C25 | N24 | C29 | 124.1° | 125.8° |
N24 | C25 | H251 | 109.5° | 109.4° |
N24 | C25 | H252 | 109.5° | 109.5° |
N24 | C25 | H253 | 109.4° | 109.4° |
N24 | C29 | O30 | 126.8° | 125.1° |
N24 | C29 | N31 | 106.6° | 109.8° |
O30 | C29 | N31 | 126.6° | 125.1° |
C29 | N31 | C32 | 124.4° | 125.8° |
C29 | N31 | C36 | 109.6° | 108.4° |
C32 | N31 | C36 | 125.9° | 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 | 130.9° | 133.2° |
C36 | C37 | C39 | 119.9° | 119.9° |
C36 | C37 | H37 | 120.1° | 120.0° |
C37 | C39 | N40 | 120.4° | 120.0° |
C39 | C37 | H37 | 120.1° | 120.1° |
C39 | N40 | C41 | 115.0° | 111.0° |
C39 | N40 | C52 | 119.3° | 111.0° |
C41 | N40 | C52 | 113.3° | 110.9° |
N40 | C41 | C44 | 114.3° | 109.4° |
N40 | C41 | H411 | 108.2° | 109.5° |
N40 | C41 | H412 | 108.2° | 109.5° |
N40 | C52 | C49 | 112.9° | 109.4° |
N40 | C52 | C54 | 113.4° | 109.5° |
N40 | C52 | H52 | 107.6° | 109.5° |
C41 | C44 | N47 | 110.3° | 109.4° |
C44 | C41 | H411 | 108.3° | 109.5° |
C44 | C41 | H412 | 108.2° | 109.5° |
C41 | C44 | H441 | 109.3° | 109.5° |
C41 | C44 | H442 | 109.3° | 109.5° |
C44 | N47 | C49 | 110.5° | 110.9° |
N47 | C44 | H441 | 109.3° | 109.5° |
N47 | C44 | H442 | 109.3° | 109.5° |
C44 | N47 | H47 | 109.2° | 111.0° |
N47 | C49 | C52 | 110.4° | 109.4° |
C49 | N47 | H47 | 109.2° | 111.0° |
N47 | C49 | H491 | 109.3° | 109.5° |
N47 | C49 | H492 | 109.2° | 109.4° |
C49 | C52 | C54 | 108.6° | 109.5° |
C49 | C52 | H52 | 107.1° | 109.5° |
C52 | C49 | H491 | 109.2° | 109.5° |
C52 | C49 | H492 | 109.2° | 109.5° |
C54 | C52 | H52 | 106.9° | 109.5° |
C52 | C54 | H541 | 109.5° | 109.5° |
C52 | C54 | H542 | 109.5° | 109.5° |
C52 | C54 | H543 | 109.4° | 109.5° |
H011 | C01 | H012 | 109.5° | 109.4° |
H011 | C01 | H013 | 109.5° | 109.5° |
H012 | C01 | H013 | 109.5° | 109.4° |
H251 | C25 | H252 | 109.5° | 109.5° |
H251 | C25 | H253 | 109.5° | 109.5° |
H252 | C25 | H253 | 109.5° | 109.5° |
H321 | C32 | H322 | 109.5° | 109.5° |
H321 | C32 | H323 | 109.4° | 109.5° |
H322 | C32 | H323 | 109.5° | 109.5° |
H411 | C41 | H412 | 109.5° | 109.6° |
H441 | C44 | H442 | 109.5° | 109.5° |
H491 | C49 | H492 | 109.4° | 109.5° |
H541 | C54 | H542 | 109.4° | 109.5° |
H541 | C54 | H543 | 109.5° | 109.5° |
H542 | C54 | H543 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C01 | O05 | C06 | C07 | 22.2° | 0.0° |
C01 | O05 | C06 | C15 | 157.4° | 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 | 179.5° | 179.7° |
O05 | C06 | C07 | C09 | 179.0° | 180.0° |
O05 | C06 | C15 | C13 | 179.9° | 179.7° |
O05 | C06 | C15 | C16 | 0.3° | 0.0° |
C06 | O05 | C01 | H011 | 180.0° | 60.0° |
C06 | O05 | C01 | H012 | 60.0° | 60.0° |
C06 | O05 | C01 | H013 | 60.0° | 179.9° |
O05 | C06 | C07 | H07 | 1.0° | 0.1° |
C06 | C07 | C09 | H07 | 180.0° | 179.9° |
C06 | C07 | C09 | C11 | 1.3° | 0.0° |
C07 | C06 | C15 | C13 | 0.5° | 0.6° |
C07 | C06 | C15 | C16 | 179.8° | 179.7° |
C06 | C07 | C09 | H09 | 178.7° | 180.0° |
C15 | C06 | C07 | C09 | 0.5° | 0.3° |
C06 | C15 | C13 | C11 | 0.8° | 0.6° |
C06 | C15 | C13 | C16 | 179.7° | 179.7° |
C06 | C15 | C16 | O17 | 156.3° | 0.0° |
C06 | C15 | C16 | N18 | 22.8° | 180.0° |
C15 | C06 | C07 | H07 | 179.4° | 179.7° |
C06 | C15 | C13 | H13 | 179.2° | 179.7° |
C07 | C09 | C11 | H09 | 180.0° | 180.0° |
C07 | C09 | C11 | C13 | 1.0° | 0.0° |
C07 | C09 | C11 | H11 | 179.0° | 180.0° |
C09 | C11 | C13 | H11 | 180.0° | 180.0° |
C09 | C11 | C13 | C15 | 0.1° | 0.3° |
C11 | C09 | C07 | H07 | 178.7° | 180.0° |
C09 | C11 | C13 | H13 | 179.9° | 180.0° |
C11 | C13 | C15 | H13 | 180.0° | 179.7° |
C11 | C13 | C15 | C16 | 179.5° | 179.7° |
C13 | C11 | C09 | H09 | 179.1° | 180.0° |
C13 | C15 | C16 | O17 | 24.0° | 179.7° |
C13 | C15 | C16 | N18 | 156.9° | 0.3° |
C15 | C13 | C11 | H11 | 179.9° | 179.7° |
C15 | C16 | O17 | N18 | 179.0° | 179.9° |
C15 | C16 | N18 | C20 | 178.8° | 175.5° |
C16 | C15 | C13 | H13 | 0.5° | 0.0° |
C15 | C16 | N18 | H18 | 1.2° | 4.6° |
O17 | C16 | N18 | C20 | 0.3° | 4.5° |
O17 | C16 | N18 | H18 | 179.8° | 175.5° |
C16 | N18 | C20 | H18 | 180.0° | 179.9° |
C16 | N18 | C20 | C21 | 0.0° | 34.6° |
C16 | N18 | C20 | C39 | 177.8° | 145.7° |
N18 | C20 | C21 | C39 | 177.7° | 179.7° |
N18 | C20 | C21 | C23 | 179.3° | 180.0° |
N18 | C20 | C39 | C37 | 179.6° | 179.7° |
N18 | C20 | C39 | N40 | 4.4° | 0.0° |
N18 | C20 | C21 | H21 | 0.7° | 0.0° |
C20 | C21 | C23 | H21 | 180.0° | 180.0° |
C20 | C21 | C23 | N24 | 179.7° | 180.0° |
C20 | C21 | C23 | C36 | 1.4° | 0.0° |
C21 | C20 | C39 | C37 | 2.5° | 0.6° |
C21 | C20 | C39 | N40 | 177.7° | 179.7° |
C21 | C20 | N18 | H18 | 180.0° | 145.3° |
C39 | C20 | C21 | C23 | 1.6° | 0.3° |
C20 | C39 | C37 | C36 | 3.4° | 0.6° |
C20 | C39 | C37 | N40 | 175.2° | 179.7° |
C20 | C39 | N40 | C41 | 87.4° | 116.1° |
C20 | C39 | N40 | C52 | 133.1° | 120.1° |
C39 | C20 | N18 | H18 | 2.2° | 34.4° |
C39 | C20 | C21 | H21 | 178.4° | 179.7° |
C20 | C39 | C37 | H37 | 176.6° | 179.8° |
C21 | C23 | N24 | C36 | 178.4° | 180.0° |
C21 | C23 | N24 | C25 | 0.6° | 0.1° |
C21 | C23 | N24 | C29 | 178.7° | 180.0° |
C21 | C23 | C36 | N31 | 179.7° | 180.0° |
C21 | C23 | C36 | C37 | 2.4° | 0.0° |
C23 | N24 | C25 | C29 | 179.2° | 180.0° |
C23 | N24 | C29 | O30 | 178.9° | 180.0° |
C23 | N24 | C29 | N31 | 1.2° | 0.0° |
N24 | C23 | C36 | N31 | 1.7° | 0.0° |
N24 | C23 | C36 | C37 | 179.0° | 180.0° |
N24 | C23 | C21 | H21 | 0.3° | 0.1° |
C23 | N24 | C25 | H251 | 180.0° | 90.0° |
C23 | N24 | C25 | H252 | 60.0° | 150.0° |
C23 | N24 | C25 | H253 | 60.0° | 30.0° |
C36 | C23 | N24 | C25 | 179.0° | 179.9° |
C36 | C23 | N24 | C29 | 0.3° | 0.0° |
C23 | C36 | N31 | C29 | 2.5° | 0.0° |
C23 | C36 | N31 | C32 | 178.8° | 180.0° |
C23 | C36 | N31 | C37 | 177.0° | 179.9° |
C23 | C36 | C37 | C39 | 3.3° | 0.3° |
C36 | C23 | C21 | H21 | 178.6° | 180.0° |
C23 | C36 | C37 | H37 | 176.7° | 180.0° |
C25 | N24 | C29 | O30 | 1.8° | 0.0° |
C25 | N24 | C29 | N31 | 179.5° | 180.0° |
N24 | C25 | H251 | H252 | 120.0° | 120.0° |
N24 | C25 | H251 | H253 | 120.0° | 119.9° |
N24 | C25 | H252 | H253 | 120.0° | 120.0° |
N24 | C29 | O30 | N31 | 177.3° | 179.9° |
N24 | C29 | N31 | C32 | 178.7° | 180.0° |
N24 | C29 | N31 | C36 | 2.2° | 0.0° |
C29 | N24 | C25 | H251 | 0.8° | 90.0° |
C29 | N24 | C25 | H252 | 119.2° | 30.0° |
C29 | N24 | C25 | H253 | 120.8° | 150.1° |
O30 | C29 | N31 | C32 | 3.6° | 0.0° |
O30 | C29 | N31 | C36 | 180.0° | 179.9° |
C29 | N31 | C32 | C36 | 175.9° | 180.0° |
C29 | N31 | C36 | C37 | 179.4° | 179.9° |
C29 | N31 | C32 | H321 | 180.0° | 0.0° |
C29 | N31 | C32 | H322 | 60.0° | 120.0° |
C29 | N31 | C32 | H323 | 60.0° | 120.0° |
C32 | N31 | C36 | C37 | 4.2° | 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 | 180.0° | 179.8° |
C36 | N31 | C32 | H321 | 4.2° | 180.0° |
C36 | N31 | C32 | H322 | 115.9° | 60.0° |
C36 | N31 | C32 | H323 | 124.1° | 60.0° |
N31 | C36 | C37 | H37 | 0.0° | 0.1° |
C36 | C37 | C39 | H37 | 180.0° | 179.6° |
C36 | C37 | C39 | N40 | 178.6° | 179.7° |
C37 | C39 | N40 | C41 | 87.8° | 64.2° |
C37 | C39 | N40 | C52 | 51.8° | 59.6° |
C39 | N40 | C41 | C52 | 142.0° | 123.9° |
C39 | N40 | C41 | C44 | 172.5° | 176.8° |
C39 | N40 | C52 | C49 | 172.7° | 176.8° |
C39 | N40 | C52 | C54 | 48.6° | 56.9° |
N40 | C39 | C37 | H37 | 1.4° | 0.1° |
C39 | N40 | C41 | H411 | 66.8° | 63.2° |
C39 | N40 | C41 | H412 | 51.8° | 56.9° |
C39 | N40 | C52 | H52 | 69.3° | 63.2° |
N40 | C41 | C44 | H411 | 120.7° | 120.0° |
N40 | C41 | C44 | H412 | 120.7° | 119.9° |
N40 | C41 | C44 | N47 | 50.9° | 58.4° |
C41 | N40 | C52 | C49 | 47.1° | 59.3° |
C41 | N40 | C52 | C54 | 171.1° | 179.3° |
N40 | C41 | H411 | H412 | 117.8° | 120.1° |
C41 | N40 | C52 | H52 | 70.9° | 60.6° |
N40 | C41 | C44 | H441 | 171.1° | 178.4° |
N40 | C41 | C44 | H442 | 69.2° | 61.5° |
C52 | N40 | C41 | C44 | 45.5° | 59.3° |
N40 | C52 | C49 | N47 | 54.6° | 58.4° |
N40 | C52 | C49 | C54 | 126.7° | 120.0° |
N40 | C52 | C49 | H52 | 118.2° | 119.9° |
N40 | C52 | C54 | H52 | 118.4° | 120.0° |
C52 | N40 | C41 | H411 | 75.2° | 60.6° |
C52 | N40 | C41 | H412 | 166.2° | 179.3° |
N40 | C52 | C49 | H491 | 174.8° | 178.4° |
N40 | C52 | C49 | H492 | 65.5° | 61.5° |
N40 | C52 | C54 | H541 | 180.0° | 60.0° |
N40 | C52 | C54 | H542 | 60.0° | 180.0° |
N40 | C52 | C54 | H543 | 60.0° | 60.0° |
C41 | C44 | N47 | H441 | 120.1° | 120.0° |
C41 | C44 | N47 | H442 | 120.1° | 120.0° |
C41 | C44 | N47 | C49 | 58.2° | 59.3° |
C44 | C41 | H411 | H412 | 117.8° | 120.0° |
C41 | C44 | H441 | H442 | 119.6° | 120.1° |
C41 | C44 | N47 | H47 | 62.1° | 64.6° |
C44 | N47 | C49 | H47 | 120.2° | 123.9° |
C44 | N47 | C49 | C52 | 60.6° | 59.3° |
N47 | C44 | C41 | H411 | 69.8° | 61.6° |
N47 | C44 | C41 | H412 | 171.6° | 178.3° |
N47 | C44 | H441 | H442 | 119.6° | 120.0° |
C44 | N47 | C49 | H491 | 179.3° | 179.3° |
C44 | N47 | C49 | H492 | 59.6° | 60.6° |
N47 | C49 | C52 | H491 | 120.2° | 120.0° |
N47 | C49 | C52 | H492 | 120.2° | 119.9° |
N47 | C49 | C52 | C54 | 178.7° | 178.3° |
N47 | C49 | C52 | H52 | 63.6° | 61.6° |
C49 | N47 | C44 | H441 | 178.3° | 179.3° |
C49 | N47 | C44 | H442 | 62.0° | 60.6° |
N47 | C49 | H491 | H492 | 119.6° | 120.0° |
C49 | C52 | C54 | H52 | 115.3° | 120.1° |
C52 | C49 | N47 | H47 | 59.6° | 64.6° |
C52 | C49 | H491 | H492 | 119.6° | 120.1° |
C49 | C52 | C54 | H541 | 53.6° | 179.9° |
C49 | C52 | C54 | H542 | 66.4° | 60.1° |
C49 | C52 | C54 | H543 | 173.6° | 59.9° |
C54 | C52 | C49 | H491 | 58.5° | 61.7° |
C54 | C52 | C49 | H492 | 61.1° | 58.4° |
C52 | C54 | H541 | H542 | 120.0° | 120.0° |
C52 | C54 | H541 | H543 | 120.0° | 120.0° |
C52 | C54 | H542 | H543 | 120.0° | 120.0° |
H011 | C01 | H012 | H013 | 120.0° | 120.0° |
H07 | C07 | C09 | H09 | 1.3° | 0.0° |
H09 | C09 | C11 | H11 | 1.0° | 0.0° |
H11 | C11 | C13 | H13 | 0.1° | 0.0° |
H251 | C25 | H252 | H253 | 120.0° | 120.0° |
H321 | C32 | H322 | H323 | 120.0° | 120.1° |
H411 | C41 | C44 | H441 | 50.4° | 58.4° |
H411 | C41 | C44 | H442 | 170.1° | 178.5° |
H412 | C41 | C44 | H441 | 68.3° | 61.7° |
H412 | C41 | C44 | H442 | 51.5° | 58.4° |
H52 | C52 | C49 | H491 | 56.6° | 58.4° |
H52 | C52 | C49 | H492 | 176.2° | 178.5° |
H52 | C52 | C54 | H541 | 61.6° | 60.0° |
H52 | C52 | C54 | H542 | 178.4° | 60.0° |
H52 | C52 | C54 | H543 | 58.4° | 179.9° |
H441 | C44 | N47 | H47 | 58.1° | 55.4° |
H442 | C44 | N47 | H47 | 177.8° | 175.5° |
H47 | N47 | C49 | H491 | 60.5° | 55.4° |
H47 | N47 | C49 | H492 | 179.8° | 175.5° |
H541 | C54 | H542 | H543 | 120.0° | 120.0° |