NWI
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N1 | C9 | doub | 1.31Å | 1.33Å | Aromatic |
N1 | C8 | sing | 1.33Å | 1.34Å | Aromatic |
C9 | C10 | sing | 1.40Å | 1.42Å | Aromatic |
C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
C10 | C11 | doub | 1.41Å | 1.41Å | Aromatic |
C10 | C14 | sing | 1.42Å | 1.41Å | Aromatic |
C11 | C12 | sing | 1.37Å | 1.36Å | Aromatic |
C7 | C14 | sing | 1.41Å | 1.43Å | Aromatic |
C7 | N | sing | 1.40Å | 1.41Å | |
C14 | N2 | doub | 1.33Å | 1.37Å | Aromatic |
N | C6 | sing | 1.35Å | 1.33Å | |
C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
CL | C | sing | 1.74Å | 1.75Å | |
O | C6 | doub | 1.21Å | 1.23Å | |
C6 | C5 | sing | 1.51Å | 1.52Å | |
N2 | C13 | sing | 1.31Å | 1.33Å | Aromatic |
C15 | C | doub | 1.38Å | 1.38Å | Aromatic |
C15 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
C | C1 | sing | 1.38Å | 1.38Å | Aromatic |
C5 | C4 | sing | 1.51Å | 1.51Å | |
C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
C5 | H1 | sing | 1.09Å | 1.10Å | |
C5 | H2 | sing | 1.09Å | 1.10Å | |
C8 | H3 | sing | 1.08Å | 1.08Å | |
C13 | H4 | sing | 1.08Å | 1.08Å | |
C15 | H5 | sing | 1.08Å | 1.08Å | |
C3 | H6 | sing | 1.08Å | 1.08Å | |
C2 | H7 | sing | 1.08Å | 1.08Å | |
C1 | H8 | sing | 1.08Å | 1.08Å | |
N | H9 | sing | 0.97Å | 1.00Å | |
C12 | H10 | sing | 1.08Å | 1.08Å | |
C11 | H11 | sing | 1.08Å | 1.08Å | |
C9 | H12 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C9 | N1 | C8 | 117.5° | 122.7° |
N1 | C9 | C10 | 124.1° | 120.2° |
N1 | C9 | H12 | 118.0° | 119.9° |
N1 | C8 | C7 | 125.3° | 121.7° |
N1 | C8 | H3 | 117.3° | 119.1° |
C9 | C10 | C11 | 124.8° | 122.0° |
C9 | C10 | C14 | 117.1° | 118.9° |
C10 | C9 | H12 | 118.0° | 119.9° |
C8 | C7 | C14 | 116.5° | 118.6° |
C8 | C7 | N | 122.3° | 120.7° |
C7 | C8 | H3 | 117.3° | 119.2° |
C11 | C10 | C14 | 117.6° | 119.0° |
C10 | C11 | C12 | 119.5° | 118.0° |
C10 | C11 | H11 | 120.3° | 121.0° |
C10 | C14 | C7 | 119.0° | 117.9° |
C10 | C14 | N2 | 122.3° | 120.0° |
C11 | C12 | C13 | 118.9° | 120.0° |
C11 | C12 | H10 | 120.6° | 120.0° |
C12 | C11 | H11 | 120.3° | 121.0° |
C14 | C7 | N | 117.7° | 120.7° |
C7 | C14 | N2 | 118.2° | 122.0° |
C7 | N | C6 | 134.3° | 120.0° |
C7 | N | H9 | 112.9° | 120.0° |
C14 | N2 | C13 | 117.3° | 121.2° |
N | C6 | O | 123.2° | 120.0° |
N | C6 | C5 | 114.8° | 120.0° |
C6 | N | H9 | 112.8° | 120.0° |
C12 | C13 | N2 | 124.4° | 121.8° |
C12 | C13 | H4 | 117.8° | 119.1° |
C13 | C12 | H10 | 120.5° | 120.0° |
CL | C | C15 | 118.9° | 120.1° |
CL | C | C1 | 119.4° | 120.0° |
O | C6 | C5 | 121.5° | 120.0° |
C6 | C5 | C4 | 110.7° | 109.4° |
C6 | C5 | H1 | 109.2° | 109.5° |
C6 | C5 | H2 | 109.2° | 109.4° |
N2 | C13 | H4 | 117.8° | 119.2° |
C | C15 | C4 | 119.8° | 120.0° |
C15 | C | C1 | 121.7° | 119.9° |
C | C15 | H5 | 120.1° | 119.9° |
C15 | C4 | C5 | 120.1° | 120.0° |
C15 | C4 | C3 | 118.8° | 120.0° |
C4 | C15 | H5 | 120.1° | 120.0° |
C | C1 | C2 | 118.5° | 120.0° |
C | C1 | H8 | 120.7° | 120.0° |
C5 | C4 | C3 | 120.9° | 120.0° |
C4 | C5 | H1 | 109.1° | 109.5° |
C4 | C5 | H2 | 109.2° | 109.5° |
C4 | C3 | C2 | 120.7° | 120.0° |
C4 | C3 | H6 | 119.7° | 120.0° |
C1 | C2 | C3 | 120.4° | 120.0° |
C1 | C2 | H7 | 119.8° | 120.0° |
C2 | C1 | H8 | 120.7° | 120.0° |
C2 | C3 | H6 | 119.6° | 120.0° |
C3 | C2 | H7 | 119.8° | 120.0° |
H1 | C5 | H2 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N1 | C9 | C10 | H12 | 180.0° | 179.9° |
C9 | N1 | C8 | C7 | 1.2° | 0.1° |
N1 | C9 | C10 | C11 | 172.7° | 179.9° |
N1 | C9 | C10 | C14 | 1.2° | 0.0° |
C9 | N1 | C8 | H3 | 178.8° | 180.0° |
C8 | N1 | C9 | C10 | 4.1° | 0.1° |
N1 | C8 | C7 | H3 | 180.0° | 179.9° |
N1 | C8 | C7 | C14 | 4.3° | 0.0° |
N1 | C8 | C7 | N | 162.7° | 180.0° |
C8 | N1 | C9 | H12 | 175.9° | 180.0° |
C9 | C10 | C11 | C14 | 171.5° | 179.9° |
C9 | C10 | C11 | C12 | 174.6° | 180.0° |
C9 | C10 | C14 | C7 | 4.5° | 0.0° |
C9 | C10 | C14 | N2 | 176.0° | 179.9° |
C9 | C10 | C11 | H11 | 5.4° | 0.0° |
C8 | C7 | C14 | C10 | 7.0° | 0.0° |
C8 | C7 | C14 | N | 159.5° | 180.0° |
C8 | C7 | C14 | N2 | 178.8° | 179.9° |
C8 | C7 | N | C6 | 83.0° | 34.6° |
C8 | C7 | N | H9 | 97.0° | 145.4° |
C10 | C11 | C12 | H11 | 180.0° | 180.0° |
C11 | C10 | C14 | C7 | 167.7° | 180.0° |
C11 | C10 | C14 | N2 | 3.8° | 0.2° |
C10 | C11 | C12 | C13 | 0.5° | 0.1° |
C10 | C11 | C12 | H10 | 179.6° | 180.0° |
C11 | C10 | C9 | H12 | 7.3° | 0.0° |
C14 | C10 | C11 | C12 | 3.1° | 0.1° |
C10 | C14 | C7 | N2 | 171.8° | 179.9° |
C10 | C14 | C7 | N | 166.5° | 180.0° |
C10 | C14 | N2 | C13 | 1.7° | 0.2° |
C14 | C10 | C11 | H11 | 176.9° | 179.9° |
C14 | C10 | C9 | H12 | 178.8° | 179.9° |
C11 | C12 | C13 | H10 | 180.0° | 180.0° |
C11 | C12 | C13 | N2 | 1.8° | 0.1° |
C11 | C12 | C13 | H4 | 178.2° | 179.9° |
C14 | C7 | N | C6 | 75.2° | 145.4° |
C7 | C14 | N2 | C13 | 169.8° | 180.0° |
C14 | C7 | C8 | H3 | 175.7° | 180.0° |
C14 | C7 | N | H9 | 104.8° | 34.5° |
N | C7 | C14 | N2 | 21.7° | 0.1° |
C7 | N | C6 | H9 | 180.0° | 179.9° |
C7 | N | C6 | O | 15.1° | 4.5° |
C7 | N | C6 | C5 | 173.8° | 175.6° |
N | C7 | C8 | H3 | 17.3° | 0.1° |
C14 | N2 | C13 | C12 | 1.2° | 0.1° |
C14 | N2 | C13 | H4 | 178.9° | 180.0° |
N | C6 | O | C5 | 170.5° | 179.9° |
N | C6 | C5 | C4 | 149.8° | 180.0° |
N | C6 | C5 | H1 | 90.0° | 60.0° |
N | C6 | C5 | H2 | 29.7° | 60.0° |
C12 | C13 | N2 | H4 | 180.0° | 179.9° |
C13 | C12 | C11 | H11 | 179.6° | 180.0° |
CL | C | C15 | C1 | 178.4° | 179.5° |
CL | C | C15 | C4 | 178.7° | 180.0° |
CL | C | C1 | C2 | 177.4° | 179.8° |
CL | C | C15 | H5 | 1.2° | 0.0° |
CL | C | C1 | H8 | 2.6° | 0.3° |
O | C6 | C5 | C4 | 21.4° | 0.0° |
O | C6 | C5 | H1 | 98.7° | 120.0° |
O | C6 | C5 | H2 | 141.6° | 120.0° |
O | C6 | N | H9 | 164.9° | 175.6° |
C6 | C5 | C4 | C15 | 80.8° | 89.7° |
C6 | C5 | C4 | H1 | 120.2° | 120.0° |
C6 | C5 | C4 | H2 | 120.2° | 120.0° |
C6 | C5 | C4 | C3 | 94.3° | 90.0° |
C6 | C5 | H1 | H2 | 119.4° | 120.0° |
C5 | C6 | N | H9 | 6.2° | 4.4° |
N2 | C13 | C12 | H10 | 178.2° | 180.0° |
C | C15 | C4 | H5 | 180.0° | 179.9° |
C | C15 | C4 | C5 | 173.6° | 179.7° |
C | C15 | C4 | C3 | 1.6° | 0.0° |
C15 | C | C1 | C2 | 1.0° | 0.7° |
C15 | C | C1 | H8 | 179.0° | 179.8° |
C4 | C15 | C | C1 | 0.4° | 0.5° |
C15 | C4 | C5 | C3 | 175.1° | 179.7° |
C15 | C4 | C3 | C2 | 1.5° | 0.3° |
C15 | C4 | C5 | H1 | 159.0° | 30.3° |
C15 | C4 | C5 | H2 | 39.4° | 150.3° |
C15 | C4 | C3 | H6 | 178.5° | 179.7° |
C | C1 | C2 | H8 | 180.0° | 179.5° |
C | C1 | C2 | C3 | 1.1° | 0.5° |
C1 | C | C15 | H5 | 179.6° | 179.5° |
C | C1 | C2 | H7 | 178.9° | 179.5° |
C5 | C4 | C3 | C2 | 173.6° | 180.0° |
C4 | C5 | H1 | H2 | 119.4° | 120.0° |
C5 | C4 | C15 | H5 | 6.4° | 0.3° |
C5 | C4 | C3 | H6 | 6.4° | 0.0° |
C4 | C3 | C2 | C1 | 0.2° | 0.0° |
C4 | C3 | C2 | H6 | 180.0° | 180.0° |
C3 | C4 | C5 | H1 | 25.9° | 150.0° |
C3 | C4 | C5 | H2 | 145.5° | 30.0° |
C3 | C4 | C15 | H5 | 178.4° | 180.0° |
C4 | C3 | C2 | H7 | 179.8° | 180.0° |
C1 | C2 | C3 | H7 | 180.0° | 180.0° |
C1 | C2 | C3 | H6 | 179.8° | 180.0° |
C3 | C2 | C1 | H8 | 178.9° | 179.9° |
H4 | C13 | C12 | H10 | 1.8° | 0.1° |
H6 | C3 | C2 | H7 | 0.2° | 0.0° |
H7 | C2 | C1 | H8 | 1.1° | 0.0° |
H10 | C12 | C11 | H11 | 0.4° | 0.0° |