6LI
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | N1 | sing | 1.47Å | 1.51Å | |
C1 | O1 | sing | 1.44Å | 1.47Å | |
C1 | C4 | sing | 1.54Å | 1.54Å | |
N1 | C7 | sing | 1.37Å | 1.32Å | Aromatic |
N1 | C8 | sing | 1.36Å | 1.34Å | Aromatic |
O1 | C2 | sing | 1.44Å | 1.46Å | |
P1 | O4 | sing | 1.61Å | 1.62Å | |
P1 | O7 | doub | 1.48Å | 1.51Å | |
P1 | O8 | sing | 1.61Å | 1.63Å | |
P1 | O9 | sing | 1.61Å | 1.64Å | |
CL1 | C16 | sing | 1.74Å | 1.72Å | |
C2 | C3 | sing | 1.54Å | 1.53Å | |
C2 | C5 | sing | 1.53Å | 1.51Å | |
N2 | C6 | sing | 1.36Å | 1.33Å | Aromatic |
N2 | C8 | doub | 1.30Å | 1.33Å | Aromatic |
N2 | C11 | sing | 1.47Å | 1.49Å | |
O2 | C4 | sing | 1.43Å | 1.44Å | |
C3 | O3 | sing | 1.43Å | 1.44Å | |
C3 | C4 | sing | 1.54Å | 1.51Å | |
N3 | C9 | sing | 1.36Å | 1.42Å | |
N3 | C10 | sing | 1.35Å | 1.41Å | |
N4 | C7 | sing | 1.34Å | 1.35Å | |
N4 | C9 | doub | 1.32Å | 1.36Å | |
O4 | C5 | sing | 1.43Å | 1.39Å | |
N5 | C9 | sing | 1.37Å | 1.33Å | |
O5 | C10 | doub | 1.22Å | 1.23Å | |
C6 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
C6 | C10 | sing | 1.42Å | 1.40Å | |
O6 | C12 | sing | 1.43Å | 1.44Å | |
O6 | C13 | sing | 1.36Å | 1.37Å | |
C11 | C12 | sing | 1.53Å | 1.51Å | |
C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
C13 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
C16 | C17 | sing | 1.38Å | 1.37Å | Aromatic |
C17 | C18 | doub | 1.38Å | 1.37Å | Aromatic |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
N3 | HN3 | sing | 0.97Å | 1.00Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
C5 | H5A | sing | 1.09Å | 1.10Å | |
N5 | HN5 | sing | 0.97Å | 1.00Å | |
N5 | HN5A | sing | 0.97Å | 1.00Å | |
C8 | H8 | sing | 1.08Å | 1.08Å | |
C11 | H11 | sing | 1.09Å | 1.10Å | |
C11 | H11A | sing | 1.09Å | 1.10Å | |
C12 | H12 | sing | 1.09Å | 1.10Å | |
C12 | H12A | sing | 1.09Å | 1.10Å | |
C14 | H14 | sing | 1.08Å | 1.08Å | |
C15 | H15 | sing | 1.08Å | 1.08Å | |
C17 | H17 | sing | 1.08Å | 1.08Å | |
C18 | H18 | sing | 1.08Å | 1.08Å | |
O8 | HO8 | sing | 0.97Å | 0.95Å | |
O9 | HO9 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N1 | C1 | O1 | 110.1° | 110.4° |
N1 | C1 | C4 | 109.1° | 110.4° |
C1 | N1 | C7 | 124.0° | 126.2° |
C1 | N1 | C8 | 126.7° | 126.3° |
N1 | C1 | H1 | 110.7° | 110.4° |
O1 | C1 | C4 | 105.2° | 104.8° |
C1 | O1 | C2 | 107.3° | 105.3° |
O1 | C1 | H1 | 111.3° | 110.4° |
C1 | C4 | O2 | 110.0° | 110.6° |
C1 | C4 | C3 | 101.1° | 104.1° |
C4 | C1 | H1 | 110.3° | 110.4° |
C1 | C4 | H4 | 111.3° | 110.5° |
C7 | N1 | C8 | 109.3° | 107.5° |
N1 | C7 | N4 | 131.2° | 134.2° |
N1 | C7 | C6 | 106.7° | 106.1° |
N1 | C8 | N2 | 108.0° | 109.8° |
N1 | C8 | H8 | 126.0° | 125.1° |
O1 | C2 | C3 | 100.7° | 104.8° |
O1 | C2 | C5 | 108.4° | 110.4° |
O1 | C2 | H2 | 112.5° | 110.4° |
O4 | P1 | O7 | 107.9° | 109.4° |
O4 | P1 | O8 | 105.2° | 109.4° |
O4 | P1 | O9 | 104.9° | 109.4° |
P1 | O4 | C5 | 123.7° | 123.0° |
O7 | P1 | O8 | 119.0° | 109.5° |
O7 | P1 | O9 | 116.2° | 109.5° |
O8 | P1 | O9 | 102.2° | 109.5° |
P1 | O8 | HO8 | 109.5° | 114.0° |
P1 | O9 | HO9 | 109.5° | 114.0° |
CL1 | C16 | C15 | 121.0° | 120.0° |
CL1 | C16 | C17 | 117.3° | 119.9° |
C3 | C2 | C5 | 111.7° | 110.3° |
C2 | C3 | O3 | 109.7° | 110.5° |
C2 | C3 | C4 | 99.1° | 104.0° |
C3 | C2 | H2 | 111.3° | 110.4° |
C2 | C3 | H3 | 111.3° | 110.6° |
C2 | C5 | O4 | 105.3° | 109.4° |
C5 | C2 | H2 | 111.7° | 110.4° |
C2 | C5 | H5 | 110.5° | 109.5° |
C2 | C5 | H5A | 110.5° | 109.5° |
C6 | N2 | C8 | 109.0° | 109.3° |
C6 | N2 | C11 | 126.8° | 125.3° |
N2 | C6 | C7 | 107.0° | 107.3° |
N2 | C6 | C10 | 133.6° | 134.2° |
C8 | N2 | C11 | 124.0° | 125.4° |
N2 | C8 | H8 | 126.0° | 125.1° |
N2 | C11 | C12 | 114.3° | 109.5° |
N2 | C11 | H11 | 108.2° | 109.5° |
N2 | C11 | H11A | 108.3° | 109.5° |
O2 | C4 | C3 | 109.3° | 110.5° |
C4 | O2 | HO2 | 109.5° | 114.0° |
O2 | C4 | H4 | 112.8° | 110.4° |
O3 | C3 | C4 | 111.3° | 110.5° |
O3 | C3 | H3 | 112.9° | 110.5° |
C3 | O3 | HO3 | 109.5° | 114.0° |
C4 | C3 | H3 | 111.7° | 110.7° |
C3 | C4 | H4 | 111.8° | 110.6° |
C9 | N3 | C10 | 117.7° | 120.3° |
N3 | C9 | N4 | 121.8° | 121.9° |
N3 | C9 | N5 | 118.8° | 119.1° |
C9 | N3 | HN3 | 121.2° | 119.8° |
N3 | C10 | O5 | 121.0° | 120.8° |
N3 | C10 | C6 | 119.5° | 118.4° |
C10 | N3 | HN3 | 121.1° | 119.9° |
C7 | N4 | C9 | 119.5° | 121.1° |
N4 | C7 | C6 | 122.1° | 119.8° |
N4 | C9 | N5 | 119.4° | 119.0° |
O4 | C5 | H5 | 110.5° | 109.5° |
O4 | C5 | H5A | 110.5° | 109.5° |
C9 | N5 | HN5 | 120.0° | 120.0° |
C9 | N5 | HN5A | 120.0° | 120.0° |
O5 | C10 | C6 | 119.5° | 120.8° |
C7 | C6 | C10 | 119.4° | 118.5° |
C12 | O6 | C13 | 115.6° | 117.0° |
O6 | C12 | C11 | 106.0° | 109.5° |
O6 | C12 | H12 | 110.3° | 109.5° |
O6 | C12 | H12A | 110.3° | 109.5° |
O6 | C13 | C14 | 123.3° | 120.1° |
O6 | C13 | C18 | 117.1° | 120.0° |
C12 | C11 | H11 | 108.3° | 109.5° |
C12 | C11 | H11A | 108.2° | 109.5° |
C11 | C12 | H12 | 110.3° | 109.4° |
C11 | C12 | H12A | 110.3° | 109.5° |
C14 | C13 | C18 | 119.6° | 119.9° |
C13 | C14 | C15 | 119.5° | 120.0° |
C13 | C14 | H14 | 120.2° | 120.0° |
C13 | C18 | C17 | 120.9° | 120.0° |
C13 | C18 | H18 | 119.5° | 120.0° |
C14 | C15 | C16 | 119.1° | 120.0° |
C15 | C14 | H14 | 120.2° | 120.0° |
C14 | C15 | H15 | 120.5° | 120.0° |
C15 | C16 | C17 | 121.7° | 120.1° |
C16 | C15 | H15 | 120.4° | 120.0° |
C16 | C17 | C18 | 119.2° | 120.0° |
C16 | C17 | H17 | 120.4° | 120.0° |
C18 | C17 | H17 | 120.4° | 120.0° |
C17 | C18 | H18 | 119.5° | 120.1° |
H5 | C5 | H5A | 109.5° | 109.5° |
HN5 | N5 | HN5A | 120.0° | 120.0° |
H11 | C11 | H11A | 109.5° | 109.4° |
H12 | C12 | H12A | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N1 | C1 | O1 | C4 | 117.4° | 118.8° |
N1 | C1 | O1 | H1 | 123.1° | 122.3° |
N1 | C1 | C4 | H1 | 121.9° | 122.3° |
C1 | N1 | C7 | C8 | 178.8° | 179.7° |
N1 | C1 | O1 | C2 | 123.3° | 159.3° |
C1 | N1 | C8 | N2 | 179.9° | 180.0° |
N1 | C1 | C4 | O2 | 152.3° | 98.5° |
N1 | C1 | C4 | C3 | 92.3° | 142.8° |
C1 | N1 | C7 | N4 | 1.7° | 0.1° |
C1 | N1 | C7 | C6 | 178.5° | 180.0° |
N1 | C1 | C4 | H4 | 26.5° | 24.0° |
C1 | N1 | C8 | H8 | 0.1° | 0.0° |
O1 | C1 | C4 | H1 | 120.1° | 118.9° |
O1 | C1 | N1 | C7 | 167.0° | 156.4° |
O1 | C1 | N1 | C8 | 14.4° | 23.2° |
C1 | O1 | C2 | C3 | 34.7° | 40.5° |
C1 | O1 | C2 | C5 | 152.1° | 159.3° |
O1 | C1 | C4 | O2 | 89.6° | 142.6° |
O1 | C1 | C4 | C3 | 25.8° | 23.9° |
C1 | O1 | C2 | H2 | 83.9° | 78.3° |
O1 | C1 | C4 | H4 | 144.6° | 94.9° |
C4 | C1 | N1 | C7 | 78.1° | 88.2° |
C4 | C1 | N1 | C8 | 100.5° | 92.1° |
C4 | C1 | O1 | C2 | 5.9° | 40.5° |
C1 | C4 | C3 | C2 | 45.9° | 0.0° |
C1 | C4 | O2 | C3 | 110.2° | 114.7° |
C1 | C4 | O2 | H4 | 124.9° | 122.5° |
C1 | C4 | C3 | O3 | 161.3° | 118.6° |
C1 | C4 | C3 | H4 | 118.5° | 118.7° |
C1 | C4 | O2 | HO2 | 180.0° | 180.0° |
C1 | C4 | C3 | H3 | 71.5° | 118.7° |
N1 | C7 | C6 | N2 | 1.5° | 0.2° |
C7 | N1 | C8 | N2 | 1.1° | 0.2° |
N1 | C7 | N4 | C6 | 179.8° | 179.9° |
N1 | C7 | N4 | C9 | 179.7° | 179.9° |
N1 | C7 | C6 | C10 | 178.9° | 179.8° |
C7 | N1 | C1 | H1 | 43.5° | 34.1° |
C7 | N1 | C8 | H8 | 178.9° | 179.7° |
N1 | C8 | N2 | C6 | 2.0° | 0.1° |
N1 | C8 | N2 | H8 | 180.0° | 180.0° |
N1 | C8 | N2 | C11 | 177.4° | 179.8° |
C8 | N1 | C7 | N4 | 179.5° | 179.8° |
C8 | N1 | C7 | C6 | 0.3° | 0.3° |
C8 | N1 | C1 | H1 | 137.9° | 145.5° |
O1 | C2 | C3 | C5 | 114.9° | 118.8° |
O1 | C2 | C3 | H2 | 119.5° | 118.9° |
O1 | C2 | C5 | H2 | 124.5° | 122.4° |
O1 | C2 | C3 | O3 | 166.8° | 142.6° |
O1 | C2 | C3 | C4 | 50.2° | 24.0° |
O1 | C2 | C5 | O4 | 49.6° | 66.5° |
C2 | O1 | C1 | H1 | 113.5° | 78.4° |
O1 | C2 | C3 | H3 | 67.5° | 94.8° |
O1 | C2 | C5 | H5 | 69.8° | 173.5° |
O1 | C2 | C5 | H5A | 168.9° | 53.5° |
O4 | P1 | O7 | O8 | 119.7° | 120.0° |
O4 | P1 | O7 | O9 | 117.4° | 120.0° |
O4 | P1 | O8 | O9 | 109.4° | 120.0° |
P1 | O4 | C5 | C2 | 174.8° | 180.0° |
P1 | O4 | C5 | H5 | 65.9° | 60.0° |
P1 | O4 | C5 | H5A | 55.5° | 60.0° |
O4 | P1 | O8 | HO8 | 121.0° | 180.0° |
O4 | P1 | O9 | HO9 | 119.1° | 60.1° |
O7 | P1 | O8 | O9 | 129.6° | 120.0° |
O7 | P1 | O4 | C5 | 30.2° | 55.0° |
O7 | P1 | O8 | HO8 | 0.0° | 60.0° |
O7 | P1 | O9 | HO9 | 0.0° | 180.0° |
O8 | P1 | O4 | C5 | 97.8° | 175.0° |
O8 | P1 | O9 | HO9 | 131.3° | 59.9° |
O9 | P1 | O4 | C5 | 154.8° | 65.0° |
O9 | P1 | O8 | HO8 | 129.6° | 60.0° |
CL1 | C16 | C15 | C14 | 178.8° | 179.9° |
CL1 | C16 | C15 | C17 | 177.3° | 179.9° |
CL1 | C16 | C17 | C18 | 179.1° | 179.8° |
CL1 | C16 | C15 | H15 | 1.3° | 0.0° |
CL1 | C16 | C17 | H17 | 0.9° | 0.1° |
C3 | C2 | C5 | H2 | 125.4° | 122.3° |
C2 | C3 | C4 | O2 | 70.1° | 118.7° |
C2 | C3 | O3 | C4 | 108.7° | 114.6° |
C2 | C3 | O3 | H3 | 124.7° | 122.6° |
C2 | C3 | C4 | H3 | 117.4° | 118.7° |
C3 | C2 | C5 | O4 | 60.5° | 178.2° |
C2 | C3 | O3 | HO3 | 180.0° | 180.0° |
C2 | C3 | C4 | H4 | 164.4° | 118.7° |
C3 | C2 | C5 | H5 | 179.9° | 58.2° |
C3 | C2 | C5 | H5A | 58.8° | 61.9° |
C5 | C2 | C3 | O3 | 78.3° | 98.6° |
C5 | C2 | C3 | C4 | 165.1° | 142.8° |
C2 | C5 | O4 | H5 | 119.4° | 120.0° |
C2 | C5 | O4 | H5A | 119.3° | 120.0° |
C5 | C2 | C3 | H3 | 47.4° | 24.0° |
C2 | C5 | H5 | H5A | 121.9° | 120.0° |
C6 | N2 | C8 | C11 | 175.3° | 179.9° |
N2 | C6 | C10 | N3 | 177.4° | 179.7° |
N2 | C6 | C7 | N4 | 178.3° | 179.9° |
N2 | C6 | C10 | O5 | 2.2° | 0.1° |
N2 | C6 | C7 | C10 | 177.4° | 179.9° |
C6 | N2 | C11 | C12 | 86.7° | 85.0° |
C6 | N2 | C8 | H8 | 177.9° | 179.9° |
C6 | N2 | C11 | H11 | 152.5° | 155.0° |
C6 | N2 | C11 | H11A | 33.9° | 35.0° |
C8 | N2 | C6 | C7 | 2.2° | 0.1° |
C8 | N2 | C6 | C10 | 179.0° | 180.0° |
C8 | N2 | C11 | C12 | 98.8° | 95.1° |
C8 | N2 | C11 | H11 | 21.9° | 24.9° |
C8 | N2 | C11 | H11A | 140.5° | 144.9° |
C11 | N2 | C6 | C7 | 177.4° | 180.0° |
C11 | N2 | C6 | C10 | 5.8° | 0.1° |
N2 | C11 | C12 | O6 | 80.4° | 180.0° |
N2 | C11 | C12 | H11 | 120.7° | 120.0° |
N2 | C11 | C12 | H11A | 120.7° | 120.0° |
C11 | N2 | C8 | H8 | 2.6° | 0.2° |
N2 | C11 | H11 | H11A | 117.8° | 120.0° |
N2 | C11 | C12 | H12 | 39.0° | 60.0° |
N2 | C11 | C12 | H12A | 160.2° | 60.0° |
O2 | C4 | C3 | O3 | 45.3° | 0.1° |
O2 | C4 | C3 | H4 | 125.5° | 122.6° |
O2 | C4 | C1 | H1 | 30.4° | 23.8° |
O2 | C4 | C3 | H3 | 172.5° | 122.6° |
O3 | C3 | C4 | H3 | 127.2° | 122.7° |
O3 | C3 | C2 | H2 | 47.3° | 23.7° |
O3 | C3 | C4 | H4 | 80.2° | 122.7° |
C3 | C4 | C1 | H1 | 145.9° | 94.9° |
C4 | C3 | C2 | H2 | 69.3° | 94.9° |
C3 | C4 | O2 | HO2 | 69.8° | 65.3° |
C4 | C3 | O3 | HO3 | 71.3° | 65.4° |
C9 | N3 | C10 | HN3 | 180.0° | 179.9° |
N3 | C9 | N4 | C7 | 0.7° | 0.0° |
N3 | C9 | N4 | N5 | 179.9° | 179.8° |
C9 | N3 | C10 | O5 | 179.5° | 180.0° |
C9 | N3 | C10 | C6 | 0.1° | 0.3° |
N3 | C9 | N5 | HN5 | 179.9° | 0.0° |
N3 | C9 | N5 | HN5A | 0.1° | 179.9° |
C10 | N3 | C9 | N4 | 0.7° | 0.2° |
C10 | N3 | C9 | N5 | 179.3° | 180.0° |
N3 | C10 | O5 | C6 | 179.6° | 179.8° |
N3 | C10 | C6 | C7 | 0.9° | 0.2° |
C7 | N4 | C9 | N5 | 179.2° | 179.8° |
N4 | C7 | C6 | C10 | 0.9° | 0.1° |
C9 | N4 | C7 | C6 | 0.1° | 0.0° |
N4 | C9 | N3 | HN3 | 179.4° | 180.0° |
N4 | C9 | N5 | HN5 | 0.0° | 179.8° |
N4 | C9 | N5 | HN5A | 180.0° | 0.1° |
O4 | C5 | C2 | H2 | 174.1° | 55.9° |
O4 | C5 | H5 | H5A | 121.9° | 120.0° |
N5 | C9 | N3 | HN3 | 0.7° | 0.1° |
C9 | N5 | HN5 | HN5A | 180.0° | 179.9° |
O5 | C10 | C6 | C7 | 178.7° | 180.0° |
O5 | C10 | N3 | HN3 | 0.6° | 0.1° |
C6 | C10 | N3 | HN3 | 179.8° | 179.9° |
O6 | C12 | C11 | H12 | 119.5° | 120.0° |
O6 | C12 | C11 | H12A | 119.4° | 120.0° |
C12 | O6 | C13 | C14 | 8.8° | 180.0° |
C12 | O6 | C13 | C18 | 171.2° | 0.2° |
O6 | C12 | C11 | H11 | 40.3° | 59.9° |
O6 | C12 | C11 | H11A | 158.9° | 60.0° |
O6 | C12 | H12 | H12A | 121.6° | 120.0° |
C13 | O6 | C12 | C11 | 178.4° | 180.0° |
O6 | C13 | C14 | C18 | 180.0° | 179.8° |
O6 | C13 | C14 | C15 | 179.6° | 180.0° |
O6 | C13 | C18 | C17 | 179.8° | 179.7° |
C13 | O6 | C12 | H12 | 58.9° | 60.1° |
C13 | O6 | C12 | H12A | 62.2° | 60.0° |
O6 | C13 | C14 | H14 | 0.4° | 0.0° |
O6 | C13 | C18 | H18 | 0.2° | 0.0° |
C12 | C11 | H11 | H11A | 117.8° | 120.0° |
C11 | C12 | H12 | H12A | 121.6° | 120.0° |
C13 | C14 | C15 | H14 | 180.0° | 180.0° |
C13 | C14 | C15 | C16 | 0.4° | 0.0° |
C14 | C13 | C18 | C17 | 0.2° | 0.4° |
C13 | C14 | C15 | H15 | 179.6° | 180.0° |
C14 | C13 | C18 | H18 | 179.9° | 179.8° |
C18 | C13 | C14 | C15 | 0.4° | 0.2° |
C13 | C18 | C17 | C16 | 0.8° | 0.5° |
C13 | C18 | C17 | H18 | 180.0° | 179.8° |
C18 | C13 | C14 | H14 | 179.6° | 179.8° |
C13 | C18 | C17 | H17 | 179.1° | 179.8° |
C14 | C15 | C16 | H15 | 180.0° | 180.0° |
C14 | C15 | C16 | C17 | 1.5° | 0.0° |
C15 | C16 | C17 | C18 | 1.7° | 0.3° |
C16 | C15 | C14 | H14 | 179.6° | 180.0° |
C15 | C16 | C17 | H17 | 178.3° | 180.0° |
C16 | C17 | C18 | H17 | 180.0° | 179.7° |
C17 | C16 | C15 | H15 | 178.5° | 180.0° |
C16 | C17 | C18 | H18 | 179.1° | 179.7° |
H1 | C1 | C4 | H4 | 95.3° | 146.3° |
H2 | C2 | C3 | H3 | 173.0° | 146.3° |
H2 | C2 | C5 | H5 | 54.7° | 64.1° |
H2 | C2 | C5 | H5A | 66.6° | 175.9° |
HO2 | O2 | C4 | H4 | 55.1° | 57.5° |
H3 | C3 | O3 | HO3 | 55.3° | 57.4° |
H3 | C3 | C4 | H4 | 47.0° | 0.0° |
H11 | C11 | C12 | H12 | 159.7° | 60.1° |
H11 | C11 | C12 | H12A | 79.1° | 180.0° |
H11A | C11 | C12 | H12 | 81.7° | 180.0° |
H11A | C11 | C12 | H12A | 39.5° | 60.0° |
H14 | C14 | C15 | H15 | 0.4° | 0.0° |
H17 | C17 | C18 | H18 | 0.9° | 0.0° |