NRC
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N1 | C6 | doub | 1.32Å | 1.34Å | Aromatic |
N1 | C5 | sing | 1.32Å | 1.34Å | Aromatic |
C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
C5 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
C4 | C8 | sing | 1.39Å | 1.41Å | Aromatic |
C4 | N | sing | 1.40Å | 1.42Å | |
C8 | C9 | sing | 1.51Å | 1.51Å | |
N | C3 | sing | 1.35Å | 1.35Å | |
O2 | C3 | doub | 1.21Å | 1.23Å | |
CL | C14 | sing | 1.74Å | 1.74Å | |
C3 | C2 | sing | 1.51Å | 1.55Å | |
C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
C15 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
C2 | C10 | sing | 1.51Å | 1.53Å | |
C2 | C1 | sing | 1.51Å | 1.52Å | |
C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
C1 | O1 | doub | 1.21Å | 1.20Å | |
C1 | O | sing | 1.34Å | 1.34Å | |
O | C | sing | 1.45Å | 1.45Å | |
C5 | H1 | sing | 1.08Å | 1.08Å | |
C6 | H2 | sing | 1.08Å | 1.08Å | |
C7 | H3 | sing | 1.08Å | 1.08Å | |
C13 | H4 | sing | 1.08Å | 1.08Å | |
C15 | H5 | sing | 1.08Å | 1.08Å | |
C12 | H6 | sing | 1.08Å | 1.08Å | |
C11 | H7 | sing | 1.08Å | 1.08Å | |
C2 | H8 | sing | 1.09Å | 1.10Å | |
C | H9 | sing | 1.09Å | 1.10Å | |
C | H10 | sing | 1.09Å | 1.10Å | |
C | H11 | sing | 1.09Å | 1.10Å | |
N | H12 | sing | 0.97Å | 1.00Å | |
C9 | H13 | sing | 1.09Å | 1.10Å | |
C9 | H14 | sing | 1.09Å | 1.10Å | |
C9 | H15 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C6 | N1 | C5 | 117.3° | 121.9° |
N1 | C6 | C7 | 123.5° | 120.9° |
N1 | C6 | H2 | 118.3° | 119.6° |
N1 | C5 | C4 | 123.5° | 120.6° |
N1 | C5 | H1 | 118.2° | 119.7° |
C6 | C7 | C8 | 119.7° | 119.3° |
C7 | C6 | H2 | 118.2° | 119.5° |
C6 | C7 | H3 | 120.2° | 120.4° |
C5 | C4 | C8 | 118.6° | 119.0° |
C5 | C4 | N | 121.5° | 120.5° |
C4 | C5 | H1 | 118.3° | 119.7° |
C7 | C8 | C4 | 117.4° | 118.3° |
C7 | C8 | C9 | 120.6° | 120.8° |
C8 | C7 | H3 | 120.2° | 120.4° |
C8 | C4 | N | 119.8° | 120.5° |
C4 | C8 | C9 | 121.9° | 120.8° |
C4 | N | C3 | 122.3° | 120.0° |
C4 | N | H12 | 118.9° | 120.0° |
C8 | C9 | H13 | 109.5° | 109.4° |
C8 | C9 | H14 | 109.5° | 109.5° |
C8 | C9 | H15 | 109.5° | 109.5° |
N | C3 | O2 | 123.4° | 120.0° |
N | C3 | C2 | 114.7° | 120.0° |
C3 | N | H12 | 118.9° | 120.0° |
O2 | C3 | C2 | 121.9° | 120.0° |
CL | C14 | C15 | 118.8° | 120.0° |
CL | C14 | C13 | 119.4° | 120.0° |
C3 | C2 | C10 | 108.8° | 109.4° |
C3 | C2 | C1 | 109.8° | 109.5° |
C3 | C2 | H8 | 109.1° | 109.5° |
C15 | C14 | C13 | 121.8° | 120.0° |
C14 | C15 | C10 | 119.6° | 120.0° |
C14 | C15 | H5 | 120.2° | 120.0° |
C14 | C13 | C12 | 118.7° | 120.0° |
C14 | C13 | H4 | 120.7° | 120.0° |
C15 | C10 | C2 | 119.9° | 120.0° |
C15 | C10 | C11 | 119.0° | 120.1° |
C10 | C15 | H5 | 120.2° | 120.0° |
C13 | C12 | C11 | 120.2° | 120.0° |
C12 | C13 | H4 | 120.6° | 120.0° |
C13 | C12 | H6 | 119.9° | 120.0° |
C10 | C2 | C1 | 110.3° | 109.5° |
C2 | C10 | C11 | 120.9° | 119.9° |
C10 | C2 | H8 | 109.4° | 109.5° |
C2 | C1 | O1 | 124.8° | 120.0° |
C2 | C1 | O | 110.6° | 120.0° |
C1 | C2 | H8 | 109.4° | 109.5° |
C10 | C11 | C12 | 120.7° | 120.0° |
C10 | C11 | H7 | 119.6° | 120.1° |
C11 | C12 | H6 | 119.9° | 120.0° |
C12 | C11 | H7 | 119.7° | 119.9° |
O1 | C1 | O | 124.6° | 120.0° |
C1 | O | C | 116.8° | 117.0° |
O | C | H9 | 109.5° | 109.5° |
O | C | H10 | 109.5° | 109.5° |
O | C | H11 | 109.4° | 109.5° |
H9 | C | H10 | 109.5° | 109.5° |
H9 | C | H11 | 109.4° | 109.4° |
H10 | C | H11 | 109.5° | 109.5° |
H13 | C9 | H14 | 109.4° | 109.5° |
H13 | C9 | H15 | 109.5° | 109.5° |
H14 | C9 | H15 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N1 | C6 | C7 | H2 | 180.0° | 180.0° |
C6 | N1 | C5 | C4 | 0.1° | 0.0° |
N1 | C6 | C7 | C8 | 0.1° | 0.1° |
C6 | N1 | C5 | H1 | 179.9° | 180.0° |
N1 | C6 | C7 | H3 | 179.9° | 179.9° |
C5 | N1 | C6 | C7 | 0.2° | 0.0° |
N1 | C5 | C4 | H1 | 180.0° | 180.0° |
N1 | C5 | C4 | C8 | 0.4° | 0.0° |
N1 | C5 | C4 | N | 175.9° | 180.0° |
C5 | N1 | C6 | H2 | 179.8° | 180.0° |
C6 | C7 | C8 | H3 | 180.0° | 179.9° |
C6 | C7 | C8 | C4 | 0.2° | 0.1° |
C6 | C7 | C8 | C9 | 178.0° | 180.0° |
C5 | C4 | C8 | C7 | 0.4° | 0.0° |
C5 | C4 | C8 | N | 176.3° | 180.0° |
C5 | C4 | C8 | C9 | 178.2° | 180.0° |
C5 | C4 | N | C3 | 78.3° | 34.5° |
C5 | C4 | N | H12 | 101.6° | 145.4° |
C7 | C8 | C4 | C9 | 177.8° | 179.9° |
C7 | C8 | C4 | N | 175.9° | 179.9° |
C8 | C7 | C6 | H2 | 179.9° | 180.0° |
C7 | C8 | C9 | H13 | 91.1° | 90.1° |
C7 | C8 | C9 | H14 | 148.9° | 29.9° |
C7 | C8 | C9 | H15 | 28.9° | 149.9° |
C8 | C4 | N | C3 | 97.9° | 145.5° |
C8 | C4 | C5 | H1 | 179.6° | 180.0° |
C4 | C8 | C7 | H3 | 179.8° | 180.0° |
C8 | C4 | N | H12 | 82.2° | 34.6° |
C4 | C8 | C9 | H13 | 91.1° | 90.0° |
C4 | C8 | C9 | H14 | 28.9° | 150.0° |
C4 | C8 | C9 | H15 | 148.8° | 30.0° |
N | C4 | C8 | C9 | 1.9° | 0.0° |
C4 | N | C3 | H12 | 180.0° | 179.9° |
C4 | N | C3 | O2 | 3.5° | 4.4° |
C4 | N | C3 | C2 | 176.3° | 175.6° |
N | C4 | C5 | H1 | 4.1° | 0.0° |
C9 | C8 | C7 | H3 | 2.0° | 0.1° |
C8 | C9 | H13 | H14 | 120.0° | 120.0° |
C8 | C9 | H13 | H15 | 120.0° | 120.0° |
C8 | C9 | H14 | H15 | 120.0° | 120.0° |
N | C3 | O2 | C2 | 179.8° | 180.0° |
N | C3 | C2 | C10 | 154.4° | 180.0° |
N | C3 | C2 | C1 | 84.8° | 60.0° |
N | C3 | C2 | H8 | 35.1° | 60.0° |
O2 | C3 | C2 | C10 | 25.8° | 0.0° |
O2 | C3 | C2 | C1 | 95.0° | 120.0° |
O2 | C3 | C2 | H8 | 145.1° | 120.0° |
O2 | C3 | N | H12 | 176.5° | 175.6° |
CL | C14 | C15 | C13 | 176.9° | 180.0° |
CL | C14 | C15 | C10 | 175.3° | 180.0° |
CL | C14 | C13 | C12 | 175.8° | 179.9° |
CL | C14 | C13 | H4 | 4.2° | 0.0° |
CL | C14 | C15 | H5 | 4.7° | 0.1° |
C3 | C2 | C10 | C15 | 92.5° | 60.2° |
C3 | C2 | C10 | C1 | 120.4° | 120.0° |
C3 | C2 | C10 | H8 | 119.1° | 120.0° |
C3 | C2 | C1 | H8 | 119.7° | 120.0° |
C3 | C2 | C10 | C11 | 82.6° | 120.0° |
C3 | C2 | C1 | O1 | 15.3° | 120.0° |
C3 | C2 | C1 | O | 166.8° | 60.0° |
C2 | C3 | N | H12 | 3.7° | 4.4° |
C14 | C15 | C10 | H5 | 180.0° | 180.0° |
C15 | C14 | C13 | C12 | 1.2° | 0.1° |
C14 | C15 | C10 | C2 | 173.8° | 179.7° |
C14 | C15 | C10 | C11 | 1.4° | 0.0° |
C15 | C14 | C13 | H4 | 178.9° | 179.9° |
C13 | C14 | C15 | C10 | 1.6° | 0.0° |
C14 | C13 | C12 | H4 | 180.0° | 179.9° |
C14 | C13 | C12 | C11 | 0.5° | 0.1° |
C13 | C14 | C15 | H5 | 178.3° | 180.0° |
C14 | C13 | C12 | H6 | 179.5° | 180.0° |
C15 | C10 | C2 | C11 | 175.1° | 179.8° |
C15 | C10 | C2 | C1 | 147.1° | 59.7° |
C15 | C10 | C11 | C12 | 0.8° | 0.1° |
C15 | C10 | C11 | H7 | 179.2° | 180.0° |
C15 | C10 | C2 | H8 | 26.6° | 179.8° |
C13 | C12 | C11 | C10 | 0.3° | 0.1° |
C13 | C12 | C11 | H6 | 180.0° | 179.9° |
C13 | C12 | C11 | H7 | 179.7° | 179.9° |
C10 | C2 | C1 | H8 | 120.4° | 120.0° |
C2 | C10 | C11 | C12 | 174.4° | 179.7° |
C10 | C2 | C1 | O1 | 104.5° | 0.0° |
C10 | C2 | C1 | O | 73.3° | 180.0° |
C2 | C10 | C15 | H5 | 6.2° | 0.3° |
C2 | C10 | C11 | H7 | 5.6° | 0.3° |
C1 | C2 | C10 | C11 | 37.9° | 120.0° |
C2 | C1 | O1 | O | 177.5° | 180.0° |
C2 | C1 | O | C | 168.7° | 180.0° |
C10 | C11 | C12 | H7 | 180.0° | 180.0° |
C11 | C10 | C15 | H5 | 178.6° | 180.0° |
C10 | C11 | C12 | H6 | 179.7° | 180.0° |
C11 | C10 | C2 | H8 | 158.3° | 0.0° |
C11 | C12 | C13 | H4 | 179.5° | 180.0° |
O1 | C1 | O | C | 9.2° | 0.1° |
O1 | C1 | C2 | H8 | 135.0° | 120.0° |
O | C1 | C2 | H8 | 47.1° | 60.0° |
C1 | O | C | H9 | 180.0° | 60.0° |
C1 | O | C | H10 | 60.0° | 60.1° |
C1 | O | C | H11 | 60.0° | 179.9° |
O | C | H9 | H10 | 120.0° | 120.1° |
O | C | H9 | H11 | 120.0° | 120.0° |
O | C | H10 | H11 | 120.0° | 120.0° |
H2 | C6 | C7 | H3 | 0.1° | 0.1° |
H4 | C13 | C12 | H6 | 0.5° | 0.1° |
H6 | C12 | C11 | H7 | 0.3° | 0.0° |
H9 | C | H10 | H11 | 120.0° | 119.9° |
H13 | C9 | H14 | H15 | 120.0° | 120.1° |