LN4
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
F38 | C37 | sing | 1.40Å | 1.34Å | |
C05 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
C05 | C04 | sing | 1.38Å | 1.40Å | Aromatic |
C06 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
F01 | C04 | sing | 1.35Å | 1.34Å | |
C04 | C03 | doub | 1.39Å | 1.42Å | Aromatic |
C07 | C37 | sing | 1.51Å | 1.52Å | |
C07 | C02 | doub | 1.38Å | 1.41Å | Aromatic |
C37 | F40 | sing | 1.40Å | 1.34Å | |
C37 | F39 | sing | 1.40Å | 1.34Å | |
C03 | C02 | sing | 1.39Å | 1.41Å | Aromatic |
C03 | N08 | sing | 1.40Å | 1.45Å | |
N08 | C09 | sing | 1.35Å | 1.44Å | |
C09 | N10 | sing | 1.35Å | 1.43Å | |
C09 | O11 | doub | 1.22Å | 1.22Å | |
N10 | C13 | sing | 1.40Å | 1.45Å | |
C13 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
C13 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
C12 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
C17 | C16 | doub | 1.39Å | 1.41Å | Aromatic |
C15 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
C16 | N18 | sing | 1.40Å | 1.45Å | |
C25 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
C25 | C20 | sing | 1.40Å | 1.43Å | Aromatic |
C24 | N23 | sing | 1.32Å | 1.35Å | Aromatic |
N18 | C20 | sing | 1.39Å | 1.45Å | |
N18 | C19 | sing | 1.46Å | 1.48Å | |
C20 | N21 | doub | 1.33Å | 1.39Å | Aromatic |
N23 | C22 | doub | 1.32Å | 1.39Å | Aromatic |
N21 | C22 | sing | 1.33Å | 1.40Å | Aromatic |
C22 | N26 | sing | 1.39Å | 1.43Å | |
N26 | C27 | sing | 1.40Å | 1.44Å | |
C27 | C32 | doub | 1.39Å | 1.42Å | Aromatic |
C27 | C28 | sing | 1.39Å | 1.41Å | Aromatic |
C32 | C31 | sing | 1.38Å | 1.41Å | Aromatic |
O35 | S33 | doub | 1.42Å | 1.42Å | |
C28 | C29 | doub | 1.38Å | 1.40Å | Aromatic |
C31 | S33 | sing | 1.76Å | 1.78Å | |
C31 | C30 | doub | 1.38Å | 1.41Å | Aromatic |
S33 | O36 | doub | 1.42Å | 1.42Å | |
S33 | N34 | sing | 1.66Å | 1.65Å | |
C29 | C30 | sing | 1.38Å | 1.40Å | Aromatic |
C12 | H1 | sing | 1.08Å | 1.08Å | |
C02 | H2 | sing | 1.08Å | 1.08Å | |
C05 | H3 | sing | 1.08Å | 1.08Å | |
C06 | H4 | sing | 1.08Å | 1.08Å | |
C14 | H5 | sing | 1.08Å | 1.08Å | |
C15 | H6 | sing | 1.08Å | 1.08Å | |
C17 | H7 | sing | 1.08Å | 1.08Å | |
C19 | H8 | sing | 1.09Å | 1.10Å | |
C19 | H9 | sing | 1.09Å | 1.10Å | |
C19 | H10 | sing | 1.09Å | 1.10Å | |
C24 | H11 | sing | 1.08Å | 1.08Å | |
C25 | H12 | sing | 1.08Å | 1.08Å | |
C28 | H13 | sing | 1.08Å | 1.08Å | |
C29 | H14 | sing | 1.08Å | 1.08Å | |
C30 | H15 | sing | 1.08Å | 1.08Å | |
C32 | H16 | sing | 1.08Å | 1.08Å | |
N08 | H17 | sing | 0.97Å | 1.00Å | |
N10 | H18 | sing | 0.97Å | 1.00Å | |
N26 | H19 | sing | 0.97Å | 1.00Å | |
N34 | H20 | sing | 0.97Å | 1.00Å | |
N34 | H21 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
F38 | C37 | C07 | 114.4° | 109.5° |
F38 | C37 | F40 | 104.5° | 109.5° |
F38 | C37 | F39 | 103.6° | 109.5° |
C06 | C05 | C04 | 119.6° | 120.1° |
C05 | C06 | C07 | 119.6° | 120.2° |
C06 | C05 | H3 | 120.2° | 120.0° |
C05 | C06 | H4 | 120.2° | 119.9° |
C05 | C04 | F01 | 117.0° | 120.1° |
C05 | C04 | C03 | 123.6° | 119.9° |
C04 | C05 | H3 | 120.2° | 120.0° |
C06 | C07 | C37 | 117.7° | 120.0° |
C06 | C07 | C02 | 120.1° | 120.1° |
C07 | C06 | H4 | 120.2° | 119.9° |
F01 | C04 | C03 | 119.4° | 120.0° |
C04 | C03 | C02 | 114.5° | 119.8° |
C04 | C03 | N08 | 119.8° | 120.1° |
C37 | C07 | C02 | 122.2° | 119.9° |
C07 | C37 | F40 | 113.6° | 109.5° |
C07 | C37 | F39 | 115.7° | 109.5° |
C07 | C02 | C03 | 122.6° | 120.0° |
C07 | C02 | H2 | 118.7° | 120.0° |
F40 | C37 | F39 | 103.8° | 109.5° |
C02 | C03 | N08 | 125.6° | 120.1° |
C03 | C02 | H2 | 118.7° | 120.0° |
C03 | N08 | C09 | 122.4° | 120.0° |
C03 | N08 | H17 | 118.8° | 120.0° |
N08 | C09 | N10 | 123.5° | 120.0° |
N08 | C09 | O11 | 117.6° | 120.0° |
C09 | N08 | H17 | 118.8° | 120.0° |
N10 | C09 | O11 | 119.0° | 120.0° |
C09 | N10 | C13 | 123.9° | 120.0° |
C09 | N10 | H18 | 118.0° | 120.1° |
N10 | C13 | C12 | 124.1° | 120.0° |
N10 | C13 | C14 | 122.0° | 120.0° |
C13 | N10 | H18 | 118.1° | 120.0° |
C12 | C13 | C14 | 113.9° | 120.0° |
C13 | C12 | C17 | 122.8° | 120.0° |
C13 | C12 | H1 | 118.6° | 120.0° |
C13 | C14 | C15 | 123.4° | 120.0° |
C13 | C14 | H5 | 118.3° | 120.0° |
C12 | C17 | C16 | 123.1° | 120.0° |
C17 | C12 | H1 | 118.6° | 120.0° |
C12 | C17 | H7 | 118.5° | 120.0° |
C14 | C15 | C16 | 123.1° | 120.0° |
C15 | C14 | H5 | 118.3° | 120.0° |
C14 | C15 | H6 | 118.4° | 120.0° |
C17 | C16 | C15 | 113.7° | 120.0° |
C17 | C16 | N18 | 123.6° | 120.0° |
C16 | C17 | H7 | 118.4° | 120.0° |
C15 | C16 | N18 | 122.6° | 120.0° |
C16 | C15 | H6 | 118.5° | 120.1° |
C16 | N18 | C20 | 124.2° | 120.0° |
C16 | N18 | C19 | 117.3° | 120.0° |
C24 | C25 | C20 | 118.1° | 118.5° |
C25 | C24 | N23 | 123.8° | 119.3° |
C25 | C24 | H11 | 118.1° | 120.4° |
C24 | C25 | H12 | 120.9° | 120.8° |
C25 | C20 | N18 | 118.4° | 120.5° |
C25 | C20 | N21 | 120.1° | 119.0° |
C20 | C25 | H12 | 121.0° | 120.7° |
C24 | N23 | C22 | 116.6° | 120.9° |
N23 | C24 | H11 | 118.1° | 120.3° |
C20 | N18 | C19 | 118.5° | 120.0° |
N18 | C20 | N21 | 121.5° | 120.5° |
N18 | C19 | H8 | 109.5° | 109.5° |
N18 | C19 | H9 | 109.5° | 109.4° |
N18 | C19 | H10 | 109.4° | 109.5° |
C20 | N21 | C22 | 117.2° | 120.6° |
N23 | C22 | N21 | 124.2° | 121.7° |
N23 | C22 | N26 | 115.6° | 119.2° |
N21 | C22 | N26 | 120.2° | 119.2° |
C22 | N26 | C27 | 127.1° | 120.0° |
C22 | N26 | H19 | 116.5° | 120.0° |
N26 | C27 | C32 | 124.8° | 120.1° |
N26 | C27 | C28 | 118.8° | 120.1° |
C27 | N26 | H19 | 116.5° | 120.0° |
C32 | C27 | C28 | 116.4° | 119.8° |
C27 | C32 | C31 | 126.0° | 119.9° |
C27 | C32 | H16 | 117.0° | 120.0° |
C27 | C28 | C29 | 119.9° | 120.0° |
C27 | C28 | H13 | 120.1° | 120.0° |
C32 | C31 | S33 | 123.8° | 120.0° |
C32 | C31 | C30 | 114.1° | 120.1° |
C31 | C32 | H16 | 117.0° | 120.0° |
O35 | S33 | C31 | 111.3° | 106.4° |
O35 | S33 | O36 | 114.9° | 123.1° |
O35 | S33 | N34 | 105.7° | 106.4° |
C28 | C29 | C30 | 121.3° | 120.0° |
C29 | C28 | H13 | 120.0° | 120.0° |
C28 | C29 | H14 | 119.4° | 120.0° |
S33 | C31 | C30 | 122.2° | 120.0° |
C31 | S33 | O36 | 110.2° | 106.4° |
C31 | S33 | N34 | 107.1° | 107.3° |
C31 | C30 | C29 | 122.3° | 120.2° |
C31 | C30 | H15 | 118.8° | 120.0° |
O36 | S33 | N34 | 107.1° | 106.4° |
S33 | N34 | H20 | 109.5° | 120.0° |
S33 | N34 | H21 | 109.5° | 120.0° |
C30 | C29 | H14 | 119.3° | 120.0° |
C29 | C30 | H15 | 118.8° | 119.9° |
H8 | C19 | H9 | 109.5° | 109.5° |
H8 | C19 | H10 | 109.4° | 109.5° |
H9 | C19 | H10 | 109.5° | 109.5° |
H20 | N34 | H21 | 109.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
F38 | C37 | C07 | C06 | 87.9° | 120.0° |
F38 | C37 | C07 | F40 | 119.9° | 120.0° |
F38 | C37 | C07 | F39 | 120.2° | 120.0° |
F38 | C37 | C07 | C02 | 92.1° | 60.5° |
F38 | C37 | F40 | F39 | 108.3° | 120.0° |
C06 | C05 | C04 | H3 | 180.0° | 179.7° |
C05 | C06 | C07 | H4 | 180.0° | 179.8° |
C06 | C05 | C04 | F01 | 179.9° | 180.0° |
C06 | C05 | C04 | C03 | 0.8° | 0.1° |
C05 | C06 | C07 | C37 | 179.9° | 180.0° |
C05 | C06 | C07 | C02 | 0.0° | 0.5° |
C04 | C05 | C06 | C07 | 0.1° | 0.2° |
C05 | C04 | F01 | C03 | 179.4° | 180.0° |
C05 | C04 | C03 | C02 | 1.3° | 0.1° |
C05 | C04 | C03 | N08 | 178.8° | 180.0° |
C04 | C05 | C06 | H4 | 180.0° | 180.0° |
C06 | C07 | C37 | C02 | 179.9° | 179.5° |
C06 | C07 | C37 | F40 | 32.0° | 0.0° |
C06 | C07 | C37 | F39 | 151.9° | 120.0° |
C06 | C07 | C02 | C03 | 0.7° | 0.5° |
C06 | C07 | C02 | H2 | 179.3° | 179.8° |
C07 | C06 | C05 | H3 | 179.9° | 180.0° |
F01 | C04 | C03 | C02 | 179.3° | 180.0° |
F01 | C04 | C03 | N08 | 1.8° | 0.0° |
F01 | C04 | C05 | H3 | 0.1° | 0.3° |
C04 | C03 | C02 | C07 | 1.3° | 0.2° |
C04 | C03 | C02 | N08 | 177.4° | 179.9° |
C04 | C03 | N08 | C09 | 129.6° | 145.2° |
C04 | C03 | C02 | H2 | 178.8° | 180.0° |
C03 | C04 | C05 | H3 | 179.2° | 179.7° |
C04 | C03 | N08 | H17 | 50.4° | 34.8° |
C07 | C37 | F40 | F39 | 126.4° | 120.0° |
C37 | C07 | C02 | C03 | 179.3° | 180.0° |
C37 | C07 | C02 | H2 | 0.7° | 0.3° |
C37 | C07 | C06 | H4 | 0.1° | 0.2° |
C02 | C07 | C37 | F40 | 148.1° | 179.5° |
C02 | C07 | C37 | F39 | 28.2° | 59.5° |
C07 | C02 | C03 | H2 | 180.0° | 179.7° |
C07 | C02 | C03 | N08 | 178.6° | 179.7° |
C02 | C07 | C06 | H4 | 180.0° | 179.7° |
C02 | C03 | N08 | C09 | 47.6° | 34.7° |
C02 | C03 | N08 | H17 | 132.4° | 145.3° |
C03 | N08 | C09 | H17 | 180.0° | 180.0° |
C03 | N08 | C09 | N10 | 177.9° | 175.5° |
C03 | N08 | C09 | O11 | 2.3° | 4.6° |
N08 | C03 | C02 | H2 | 1.4° | 0.0° |
N08 | C09 | N10 | O11 | 179.8° | 179.9° |
N08 | C09 | N10 | C13 | 179.7° | 174.0° |
N08 | C09 | N10 | H18 | 0.3° | 6.0° |
C09 | N10 | C13 | H18 | 180.0° | 180.0° |
C09 | N10 | C13 | C12 | 160.8° | 153.7° |
C09 | N10 | C13 | C14 | 20.0° | 26.2° |
N10 | C09 | N08 | H17 | 2.1° | 4.5° |
O11 | C09 | N10 | C13 | 0.0° | 6.1° |
O11 | C09 | N08 | H17 | 177.6° | 175.4° |
O11 | C09 | N10 | H18 | 180.0° | 173.9° |
N10 | C13 | C12 | C14 | 179.2° | 179.9° |
N10 | C13 | C12 | C17 | 179.6° | 180.0° |
N10 | C13 | C14 | C15 | 179.5° | 180.0° |
N10 | C13 | C12 | H1 | 0.4° | 0.3° |
N10 | C13 | C14 | H5 | 0.5° | 0.0° |
C13 | C12 | C17 | H1 | 180.0° | 179.6° |
C12 | C13 | C14 | C15 | 1.2° | 0.1° |
C13 | C12 | C17 | C16 | 1.1° | 0.1° |
C12 | C13 | C14 | H5 | 178.8° | 179.9° |
C13 | C12 | C17 | H7 | 178.9° | 179.7° |
C12 | C13 | N10 | H18 | 19.2° | 26.3° |
C14 | C13 | C12 | C17 | 1.1° | 0.1° |
C13 | C14 | C15 | H5 | 180.0° | 179.9° |
C13 | C14 | C15 | C16 | 1.3° | 0.1° |
C14 | C13 | C12 | H1 | 178.8° | 179.8° |
C13 | C14 | C15 | H6 | 178.7° | 180.0° |
C14 | C13 | N10 | H18 | 160.0° | 153.8° |
C12 | C17 | C16 | H7 | 180.0° | 179.8° |
C12 | C17 | C16 | C15 | 1.0° | 0.0° |
C12 | C17 | C16 | N18 | 178.9° | 180.0° |
C14 | C15 | C16 | C17 | 1.1° | 0.0° |
C14 | C15 | C16 | H6 | 180.0° | 179.9° |
C14 | C15 | C16 | N18 | 179.0° | 180.0° |
C17 | C16 | C15 | N18 | 177.9° | 180.0° |
C17 | C16 | N18 | C20 | 63.1° | 175.1° |
C17 | C16 | N18 | C19 | 118.3° | 4.9° |
C16 | C17 | C12 | H1 | 178.8° | 179.7° |
C17 | C16 | C15 | H6 | 178.9° | 180.0° |
C15 | C16 | N18 | C20 | 114.6° | 4.9° |
C15 | C16 | N18 | C19 | 64.0° | 175.1° |
C16 | C15 | C14 | H5 | 178.7° | 180.0° |
C15 | C16 | C17 | H7 | 179.0° | 179.7° |
C16 | N18 | C20 | C25 | 1.8° | 85.1° |
C16 | N18 | C20 | C19 | 178.6° | 180.0° |
C16 | N18 | C20 | N21 | 177.9° | 95.2° |
N18 | C16 | C15 | H6 | 1.0° | 0.1° |
N18 | C16 | C17 | H7 | 1.1° | 0.2° |
C16 | N18 | C19 | H8 | 180.0° | 90.0° |
C16 | N18 | C19 | H9 | 60.0° | 150.0° |
C16 | N18 | C19 | H10 | 60.0° | 30.0° |
C24 | C25 | C20 | H12 | 180.0° | 180.0° |
C25 | C24 | N23 | H11 | 180.0° | 179.9° |
C24 | C25 | C20 | N18 | 179.9° | 179.7° |
C24 | C25 | C20 | N21 | 0.2° | 0.0° |
C25 | C24 | N23 | C22 | 0.2° | 0.1° |
C20 | C25 | C24 | N23 | 0.3° | 0.1° |
C25 | C20 | N18 | N21 | 179.7° | 179.7° |
C25 | C20 | N18 | C19 | 179.6° | 94.9° |
C25 | C20 | N21 | C22 | 0.1° | 0.0° |
C20 | C25 | C24 | H11 | 179.7° | 180.0° |
C24 | N23 | C22 | N21 | 0.1° | 0.0° |
C24 | N23 | C22 | N26 | 180.0° | 180.0° |
N23 | C24 | C25 | H12 | 179.7° | 180.0° |
N18 | C20 | N21 | C22 | 179.8° | 179.7° |
C20 | N18 | C19 | H8 | 1.3° | 90.0° |
C20 | N18 | C19 | H9 | 118.8° | 30.0° |
C20 | N18 | C19 | H10 | 121.3° | 150.0° |
N18 | C20 | C25 | H12 | 0.1° | 0.2° |
C19 | N18 | C20 | N21 | 0.7° | 84.8° |
N18 | C19 | H8 | H9 | 120.0° | 120.0° |
N18 | C19 | H8 | H10 | 120.0° | 120.0° |
N18 | C19 | H9 | H10 | 120.0° | 120.0° |
C20 | N21 | C22 | N23 | 0.0° | 0.0° |
C20 | N21 | C22 | N26 | 180.0° | 180.0° |
N21 | C20 | C25 | H12 | 179.8° | 180.0° |
N23 | C22 | N21 | N26 | 180.0° | 180.0° |
N23 | C22 | N26 | C27 | 167.8° | 5.4° |
C22 | N23 | C24 | H11 | 179.8° | 180.0° |
N23 | C22 | N26 | H19 | 12.2° | 174.6° |
N21 | C22 | N26 | C27 | 12.3° | 174.5° |
N21 | C22 | N26 | H19 | 167.7° | 5.5° |
C22 | N26 | C27 | H19 | 180.0° | 180.0° |
C22 | N26 | C27 | C32 | 9.4° | 34.7° |
C22 | N26 | C27 | C28 | 170.9° | 145.0° |
N26 | C27 | C32 | C28 | 179.8° | 179.7° |
N26 | C27 | C32 | C31 | 179.9° | 179.8° |
N26 | C27 | C28 | C29 | 180.0° | 179.7° |
N26 | C27 | C28 | H13 | 0.0° | 0.3° |
N26 | C27 | C32 | H16 | 0.0° | 0.2° |
C27 | C32 | C31 | H16 | 180.0° | 180.0° |
C32 | C27 | C28 | C29 | 0.2° | 0.0° |
C27 | C32 | C31 | S33 | 179.8° | 180.0° |
C27 | C32 | C31 | C30 | 0.1° | 0.1° |
C32 | C27 | C28 | H13 | 179.8° | 180.0° |
C32 | C27 | N26 | H19 | 170.6° | 145.3° |
C28 | C27 | C32 | C31 | 0.2° | 0.1° |
C27 | C28 | C29 | H13 | 180.0° | 180.0° |
C27 | C28 | C29 | C30 | 0.1° | 0.0° |
C27 | C28 | C29 | H14 | 179.9° | 180.0° |
C28 | C27 | C32 | H16 | 179.8° | 179.9° |
C28 | C27 | N26 | H19 | 9.1° | 35.0° |
C32 | C31 | S33 | O35 | 14.0° | 23.6° |
C32 | C31 | S33 | C30 | 179.8° | 179.9° |
C32 | C31 | S33 | O36 | 114.7° | 156.5° |
C32 | C31 | S33 | N34 | 129.1° | 89.9° |
C32 | C31 | C30 | C29 | 0.0° | 0.1° |
C32 | C31 | C30 | H15 | 179.9° | 180.0° |
O35 | S33 | C31 | O36 | 128.6° | 132.9° |
O35 | S33 | C31 | N34 | 115.1° | 113.6° |
O35 | S33 | C31 | C30 | 166.2° | 156.5° |
O35 | S33 | O36 | N34 | 117.1° | 122.9° |
O35 | S33 | N34 | H20 | 180.0° | 36.5° |
O35 | S33 | N34 | H21 | 60.0° | 143.6° |
C28 | C29 | C30 | C31 | 0.0° | 0.0° |
C28 | C29 | C30 | H14 | 180.0° | 180.0° |
C28 | C29 | C30 | H15 | 180.0° | 180.0° |
C31 | S33 | O36 | N34 | 116.2° | 114.2° |
S33 | C31 | C30 | C29 | 179.9° | 180.0° |
S33 | C31 | C30 | H15 | 0.1° | 0.1° |
S33 | C31 | C32 | H16 | 0.2° | 0.0° |
C31 | S33 | N34 | H20 | 61.2° | 150.0° |
C31 | S33 | N34 | H21 | 58.8° | 30.0° |
C30 | C31 | S33 | O36 | 65.2° | 23.6° |
C30 | C31 | S33 | N34 | 51.1° | 90.0° |
C31 | C30 | C29 | H15 | 180.0° | 180.0° |
C31 | C30 | C29 | H14 | 179.9° | 180.0° |
C30 | C31 | C32 | H16 | 179.9° | 179.9° |
O36 | S33 | N34 | H20 | 57.1° | 96.4° |
O36 | S33 | N34 | H21 | 177.1° | 83.5° |
S33 | N34 | H20 | H21 | 120.0° | 179.9° |
C30 | C29 | C28 | H13 | 179.9° | 180.0° |
H1 | C12 | C17 | H7 | 1.2° | 0.1° |
H3 | C05 | C06 | H4 | 0.1° | 0.2° |
H5 | C14 | C15 | H6 | 1.3° | 0.1° |
H8 | C19 | H9 | H10 | 120.0° | 120.0° |
H11 | C24 | C25 | H12 | 0.3° | 0.1° |
H13 | C28 | C29 | H14 | 0.1° | 0.0° |
H14 | C29 | C30 | H15 | 0.1° | 0.0° |