JNR
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
C8 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
C12 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
C7 | C6 | sing | 1.48Å | 1.51Å | |
N1 | C1 | doub | 1.30Å | 1.32Å | |
C1 | N3 | sing | 1.37Å | 1.32Å | |
C1 | N2 | sing | 1.37Å | 1.32Å | |
N4 | C6 | sing | 1.35Å | 1.34Å | |
N4 | C5 | sing | 1.47Å | 1.47Å | |
C6 | O1 | doub | 1.22Å | 1.23Å | |
N3 | C2 | sing | 1.47Å | 1.44Å | |
C3 | C2 | sing | 1.53Å | 1.51Å | |
C3 | C4 | sing | 1.53Å | 1.52Å | |
C5 | C4 | sing | 1.53Å | 1.53Å | |
C5 | C13 | sing | 1.51Å | 1.54Å | |
O3 | C13 | doub | 1.21Å | 1.23Å | |
C13 | O2 | sing | 1.34Å | 1.23Å | |
N1 | H1 | sing | 0.97Å | 1.00Å | |
C2 | H3 | sing | 1.09Å | 1.10Å | |
C2 | H4 | sing | 1.09Å | 1.10Å | |
C3 | H5 | sing | 1.09Å | 1.10Å | |
C3 | H6 | sing | 1.09Å | 1.10Å | |
C4 | H7 | sing | 1.09Å | 1.10Å | |
C4 | H8 | sing | 1.09Å | 1.10Å | |
C5 | H9 | sing | 1.09Å | 1.10Å | |
N2 | H10 | sing | 0.97Å | 1.00Å | |
N2 | H11 | sing | 0.97Å | 1.00Å | |
N3 | H12 | sing | 0.97Å | 1.00Å | |
N4 | H13 | sing | 0.97Å | 1.00Å | |
C8 | H14 | sing | 1.08Å | 1.08Å | |
C9 | H15 | sing | 1.08Å | 1.08Å | |
C10 | H16 | sing | 1.08Å | 1.08Å | |
C11 | H17 | sing | 1.08Å | 1.08Å | |
C12 | H18 | sing | 1.08Å | 1.08Å | |
O2 | H2 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C9 | C10 | C11 | 120.0° | 120.3° |
C10 | C9 | C8 | 119.6° | 120.1° |
C10 | C9 | H15 | 120.2° | 120.0° |
C9 | C10 | H16 | 120.0° | 119.8° |
C10 | C11 | C12 | 120.5° | 120.1° |
C11 | C10 | H16 | 120.0° | 119.9° |
C10 | C11 | H17 | 119.8° | 119.9° |
C9 | C8 | C7 | 120.9° | 119.8° |
C9 | C8 | H14 | 119.5° | 120.1° |
C8 | C9 | H15 | 120.2° | 119.9° |
C11 | C12 | C7 | 120.2° | 119.8° |
C12 | C11 | H17 | 119.7° | 120.0° |
C11 | C12 | H18 | 120.0° | 120.1° |
C8 | C7 | C12 | 118.8° | 119.7° |
C8 | C7 | C6 | 120.0° | 120.1° |
C7 | C8 | H14 | 119.5° | 120.1° |
C12 | C7 | C6 | 121.3° | 120.1° |
C7 | C12 | H18 | 119.9° | 120.1° |
C7 | C6 | N4 | 113.5° | 120.0° |
C7 | C6 | O1 | 119.9° | 120.0° |
N1 | C1 | N3 | 119.3° | 120.0° |
N1 | C1 | N2 | 120.6° | 120.0° |
C1 | N1 | H1 | 112.0° | 120.0° |
N3 | C1 | N2 | 120.0° | 120.0° |
C1 | N3 | C2 | 124.4° | 120.0° |
C1 | N3 | H12 | 117.8° | 120.1° |
C1 | N2 | H10 | 120.0° | 120.0° |
C1 | N2 | H11 | 120.0° | 120.1° |
C6 | N4 | C5 | 133.2° | 120.0° |
N4 | C6 | O1 | 126.4° | 120.0° |
C6 | N4 | H13 | 113.4° | 120.0° |
N4 | C5 | C4 | 113.2° | 109.4° |
N4 | C5 | C13 | 117.6° | 109.5° |
N4 | C5 | H9 | 103.9° | 109.4° |
C5 | N4 | H13 | 113.4° | 120.0° |
N3 | C2 | C3 | 108.6° | 109.5° |
N3 | C2 | H3 | 109.7° | 109.5° |
N3 | C2 | H4 | 109.7° | 109.5° |
C2 | N3 | H12 | 117.8° | 119.9° |
C2 | C3 | C4 | 109.4° | 109.5° |
C3 | C2 | H3 | 109.7° | 109.4° |
C3 | C2 | H4 | 109.7° | 109.5° |
C2 | C3 | H5 | 109.5° | 109.5° |
C2 | C3 | H6 | 109.5° | 109.4° |
C3 | C4 | C5 | 113.9° | 109.5° |
C4 | C3 | H5 | 109.5° | 109.5° |
C4 | C3 | H6 | 109.5° | 109.5° |
C3 | C4 | H7 | 108.4° | 109.5° |
C3 | C4 | H8 | 108.4° | 109.5° |
C4 | C5 | C13 | 113.4° | 109.5° |
C5 | C4 | H7 | 108.4° | 109.5° |
C5 | C4 | H8 | 108.3° | 109.4° |
C4 | C5 | H9 | 103.3° | 109.5° |
C5 | C13 | O3 | 115.8° | 120.0° |
C5 | C13 | O2 | 117.8° | 120.0° |
C13 | C5 | H9 | 103.2° | 109.5° |
O3 | C13 | O2 | 125.1° | 120.0° |
C13 | O2 | H2 | 109.5° | 117.1° |
H3 | C2 | H4 | 109.5° | 109.4° |
H5 | C3 | H6 | 109.5° | 109.4° |
H7 | C4 | H8 | 109.5° | 109.4° |
H10 | N2 | H11 | 120.0° | 119.9° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C9 | C10 | C11 | H16 | 180.0° | 179.9° |
C10 | C9 | C8 | H15 | 180.0° | 179.9° |
C9 | C10 | C11 | C12 | 0.5° | 0.3° |
C10 | C9 | C8 | C7 | 1.9° | 0.0° |
C10 | C9 | C8 | H14 | 178.1° | 179.9° |
C9 | C10 | C11 | H17 | 179.5° | 180.0° |
C11 | C10 | C9 | C8 | 0.3° | 0.0° |
C10 | C11 | C12 | H17 | 180.0° | 179.7° |
C10 | C11 | C12 | C7 | 0.2° | 0.6° |
C11 | C10 | C9 | H15 | 179.7° | 180.0° |
C10 | C11 | C12 | H18 | 179.8° | 180.0° |
C9 | C8 | C7 | H14 | 180.0° | 180.0° |
C9 | C8 | C7 | C12 | 2.7° | 0.3° |
C9 | C8 | C7 | C6 | 177.8° | 180.0° |
C8 | C9 | C10 | H16 | 179.7° | 180.0° |
C11 | C12 | C7 | C8 | 1.8° | 0.6° |
C11 | C12 | C7 | H18 | 180.0° | 179.4° |
C11 | C12 | C7 | C6 | 178.6° | 179.7° |
C12 | C11 | C10 | H16 | 179.4° | 179.6° |
C8 | C7 | C12 | C6 | 179.5° | 179.7° |
C8 | C7 | C6 | N4 | 33.9° | 180.0° |
C8 | C7 | C6 | O1 | 150.0° | 0.0° |
C7 | C8 | C9 | H15 | 178.0° | 180.0° |
C8 | C7 | C12 | H18 | 178.2° | 180.0° |
C12 | C7 | C6 | N4 | 145.6° | 0.3° |
C12 | C7 | C6 | O1 | 30.5° | 179.7° |
C12 | C7 | C8 | H14 | 177.3° | 179.7° |
C7 | C12 | C11 | H17 | 179.8° | 179.7° |
C7 | C6 | N4 | O1 | 175.8° | 180.0° |
C7 | C6 | N4 | C5 | 159.9° | 180.0° |
C7 | C6 | N4 | H13 | 20.1° | 0.0° |
C6 | C7 | C8 | H14 | 2.2° | 0.1° |
C6 | C7 | C12 | H18 | 1.4° | 0.4° |
N1 | C1 | N3 | N2 | 178.0° | 179.9° |
N1 | C1 | N3 | C2 | 169.6° | 180.0° |
N1 | C1 | N2 | H10 | 178.0° | 0.1° |
N1 | C1 | N2 | H11 | 2.0° | 180.0° |
N1 | C1 | N3 | H12 | 10.4° | 0.0° |
C1 | N3 | C2 | H12 | 180.0° | 180.0° |
C1 | N3 | C2 | C3 | 175.8° | 180.0° |
N3 | C1 | N1 | H1 | 178.0° | 180.0° |
C1 | N3 | C2 | H3 | 64.3° | 60.0° |
C1 | N3 | C2 | H4 | 56.0° | 60.0° |
N3 | C1 | N2 | H10 | 0.0° | 180.0° |
N3 | C1 | N2 | H11 | 180.0° | 0.1° |
N2 | C1 | N3 | C2 | 12.3° | 0.0° |
N2 | C1 | N1 | H1 | 0.0° | 0.1° |
C1 | N2 | H10 | H11 | 180.0° | 179.9° |
N2 | C1 | N3 | H12 | 167.7° | 179.9° |
C6 | N4 | C5 | H13 | 180.0° | 180.0° |
C6 | N4 | C5 | C4 | 91.6° | 155.0° |
C6 | N4 | C5 | C13 | 43.9° | 85.0° |
C6 | N4 | C5 | H9 | 157.1° | 35.1° |
C5 | N4 | C6 | O1 | 24.4° | 0.0° |
N4 | C5 | C4 | C3 | 17.4° | 65.0° |
N4 | C5 | C4 | C13 | 137.3° | 120.0° |
N4 | C5 | C4 | H9 | 111.7° | 119.9° |
N4 | C5 | C13 | H9 | 113.6° | 120.0° |
N4 | C5 | C13 | O3 | 60.4° | 0.1° |
N4 | C5 | C13 | O2 | 132.1° | 180.0° |
N4 | C5 | C4 | H7 | 138.1° | 55.1° |
N4 | C5 | C4 | H8 | 103.2° | 175.0° |
O1 | C6 | N4 | H13 | 155.6° | 180.0° |
N3 | C2 | C3 | H3 | 119.9° | 120.0° |
N3 | C2 | C3 | H4 | 119.9° | 120.0° |
N3 | C2 | C3 | C4 | 156.0° | 180.0° |
N3 | C2 | H3 | H4 | 120.4° | 120.0° |
N3 | C2 | C3 | H5 | 36.0° | 60.0° |
N3 | C2 | C3 | H6 | 84.0° | 60.0° |
C2 | C3 | C4 | H5 | 120.0° | 120.0° |
C2 | C3 | C4 | H6 | 120.0° | 120.0° |
C2 | C3 | C4 | C5 | 163.5° | 180.0° |
C3 | C2 | H3 | H4 | 120.4° | 120.0° |
C2 | C3 | H5 | H6 | 120.1° | 119.9° |
C2 | C3 | C4 | H7 | 75.9° | 60.0° |
C2 | C3 | C4 | H8 | 42.9° | 60.0° |
C3 | C2 | N3 | H12 | 4.2° | 0.0° |
C3 | C4 | C5 | H7 | 120.6° | 120.1° |
C3 | C4 | C5 | H8 | 120.7° | 120.0° |
C3 | C4 | C5 | C13 | 119.9° | 175.0° |
C4 | C3 | C2 | H3 | 84.1° | 60.0° |
C4 | C3 | C2 | H4 | 36.2° | 59.9° |
C4 | C3 | H5 | H6 | 120.0° | 120.0° |
C3 | C4 | H7 | H8 | 118.0° | 120.0° |
C3 | C4 | C5 | H9 | 129.1° | 54.9° |
C4 | C5 | C13 | H9 | 111.0° | 120.0° |
C4 | C5 | C13 | O3 | 164.3° | 119.9° |
C4 | C5 | C13 | O2 | 3.2° | 60.0° |
C5 | C4 | C3 | H5 | 43.5° | 60.0° |
C5 | C4 | C3 | H6 | 76.5° | 60.0° |
C5 | C4 | H7 | H8 | 118.0° | 119.9° |
C4 | C5 | N4 | H13 | 88.4° | 25.0° |
C5 | C13 | O3 | O2 | 166.5° | 179.9° |
C13 | C5 | C4 | H7 | 0.7° | 65.0° |
C13 | C5 | C4 | H8 | 119.4° | 55.0° |
C13 | C5 | N4 | H13 | 136.2° | 95.0° |
C5 | C13 | O2 | H2 | 166.2° | 180.0° |
O3 | C13 | C5 | H9 | 53.3° | 120.0° |
O3 | C13 | O2 | H2 | 0.0° | 0.1° |
O2 | C13 | C5 | H9 | 114.2° | 60.1° |
H3 | C2 | C3 | H5 | 155.9° | 60.1° |
H3 | C2 | C3 | H6 | 35.9° | 180.0° |
H3 | C2 | N3 | H12 | 115.7° | 120.0° |
H4 | C2 | C3 | H5 | 83.8° | 180.0° |
H4 | C2 | C3 | H6 | 156.1° | 60.1° |
H4 | C2 | N3 | H12 | 124.0° | 120.0° |
H5 | C3 | C4 | H7 | 164.2° | 180.0° |
H5 | C3 | C4 | H8 | 77.1° | 60.0° |
H6 | C3 | C4 | H7 | 44.1° | 60.0° |
H6 | C3 | C4 | H8 | 162.9° | 180.0° |
H7 | C4 | C5 | H9 | 110.3° | 175.0° |
H8 | C4 | C5 | H9 | 8.4° | 65.1° |
H9 | C5 | N4 | H13 | 22.9° | 145.0° |
H14 | C8 | C9 | H15 | 1.9° | 0.0° |
H15 | C9 | C10 | H16 | 0.3° | 0.1° |
H16 | C10 | C11 | H17 | 0.6° | 0.0° |
H17 | C11 | C12 | H18 | 0.2° | 0.4° |