NB6
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N | C3 | doub | 1.32Å | 1.34Å | Aromatic |
N | C4 | sing | 1.32Å | 1.34Å | Aromatic |
C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
C5 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
C5 | N1 | sing | 1.40Å | 1.41Å | |
C1 | C | sing | 1.51Å | 1.51Å | |
N1 | C6 | sing | 1.35Å | 1.35Å | |
O | C6 | doub | 1.21Å | 1.23Å | |
BR | C12 | sing | 1.89Å | 1.90Å | |
C6 | C7 | sing | 1.51Å | 1.51Å | |
C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
C13 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
C7 | C8 | sing | 1.51Å | 1.51Å | |
C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
N1 | H1 | sing | 0.97Å | 1.00Å | |
C4 | H2 | sing | 1.08Å | 1.08Å | |
C7 | H3 | sing | 1.09Å | 1.10Å | |
C7 | H4 | sing | 1.09Å | 1.10Å | |
C10 | H5 | sing | 1.08Å | 1.08Å | |
C13 | H6 | sing | 1.08Å | 1.08Å | |
C11 | H7 | sing | 1.08Å | 1.08Å | |
C9 | H8 | sing | 1.08Å | 1.08Å | |
C | H9 | sing | 1.09Å | 1.10Å | |
C | H10 | sing | 1.09Å | 1.10Å | |
C | H11 | sing | 1.09Å | 1.10Å | |
C3 | H12 | sing | 1.08Å | 1.08Å | |
C2 | H13 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C3 | N | C4 | 117.3° | 121.8° |
N | C3 | C2 | 123.6° | 120.9° |
N | C3 | H12 | 118.2° | 119.5° |
N | C4 | C5 | 123.3° | 120.7° |
N | C4 | H2 | 118.4° | 119.6° |
C3 | C2 | C1 | 119.6° | 119.2° |
C2 | C3 | H12 | 118.2° | 119.5° |
C3 | C2 | H13 | 120.2° | 120.4° |
C4 | C5 | C1 | 118.9° | 119.0° |
C4 | C5 | N1 | 121.3° | 120.5° |
C5 | C4 | H2 | 118.3° | 119.7° |
C2 | C1 | C5 | 117.3° | 118.4° |
C2 | C1 | C | 120.5° | 120.8° |
C1 | C2 | H13 | 120.2° | 120.4° |
C1 | C5 | N1 | 119.7° | 120.5° |
C5 | C1 | C | 122.1° | 120.8° |
C5 | N1 | C6 | 124.2° | 120.1° |
C5 | N1 | H1 | 117.9° | 120.0° |
C1 | C | H9 | 109.5° | 109.5° |
C1 | C | H10 | 109.5° | 109.5° |
C1 | C | H11 | 109.5° | 109.5° |
N1 | C6 | O | 123.6° | 119.9° |
N1 | C6 | C7 | 114.3° | 120.0° |
C6 | N1 | H1 | 117.9° | 119.9° |
O | C6 | C7 | 122.0° | 120.0° |
BR | C12 | C13 | 118.5° | 120.0° |
BR | C12 | C11 | 119.2° | 120.0° |
C6 | C7 | C8 | 111.2° | 109.5° |
C6 | C7 | H3 | 109.1° | 109.5° |
C6 | C7 | H4 | 109.1° | 109.4° |
C12 | C13 | C8 | 119.3° | 120.0° |
C13 | C12 | C11 | 122.2° | 120.0° |
C12 | C13 | H6 | 120.4° | 120.0° |
C13 | C8 | C7 | 119.7° | 120.0° |
C13 | C8 | C9 | 119.1° | 120.0° |
C8 | C13 | H6 | 120.3° | 120.0° |
C12 | C11 | C10 | 118.3° | 120.0° |
C12 | C11 | H7 | 120.8° | 120.0° |
C7 | C8 | C9 | 121.1° | 120.0° |
C8 | C7 | H3 | 109.0° | 109.5° |
C8 | C7 | H4 | 109.0° | 109.5° |
C8 | C9 | C10 | 120.8° | 120.0° |
C8 | C9 | H8 | 119.6° | 120.0° |
C11 | C10 | C9 | 120.2° | 120.0° |
C11 | C10 | H5 | 119.9° | 120.0° |
C10 | C11 | H7 | 120.9° | 120.0° |
C9 | C10 | H5 | 119.9° | 120.0° |
C10 | C9 | H8 | 119.6° | 120.0° |
H3 | C7 | H4 | 109.5° | 109.5° |
H9 | C | H10 | 109.5° | 109.5° |
H9 | C | H11 | 109.5° | 109.5° |
H10 | C | H11 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N | C3 | C2 | H12 | 180.0° | 179.5° |
C3 | N | C4 | C5 | 0.4° | 0.0° |
N | C3 | C2 | C1 | 0.8° | 0.8° |
C3 | N | C4 | H2 | 179.6° | 179.7° |
N | C3 | C2 | H13 | 179.2° | 180.0° |
C4 | N | C3 | C2 | 0.2° | 0.5° |
N | C4 | C5 | H2 | 180.0° | 179.8° |
N | C4 | C5 | C1 | 0.5° | 0.2° |
N | C4 | C5 | N1 | 176.5° | 179.8° |
C4 | N | C3 | H12 | 179.7° | 180.0° |
C3 | C2 | C1 | H13 | 180.0° | 179.3° |
C3 | C2 | C1 | C5 | 0.7° | 0.5° |
C3 | C2 | C1 | C | 176.4° | 179.5° |
C4 | C5 | C1 | C2 | 0.1° | 0.0° |
C4 | C5 | C1 | N1 | 177.0° | 180.0° |
C4 | C5 | C1 | C | 176.9° | 180.0° |
C4 | C5 | N1 | C6 | 73.5° | 24.8° |
C4 | C5 | N1 | H1 | 106.5° | 154.9° |
C2 | C1 | C5 | C | 177.0° | 180.0° |
C2 | C1 | C5 | N1 | 177.2° | 180.0° |
C2 | C1 | C | H9 | 91.5° | 90.0° |
C2 | C1 | C | H10 | 148.5° | 30.0° |
C2 | C1 | C | H11 | 28.5° | 150.0° |
C1 | C2 | C3 | H12 | 179.2° | 179.7° |
C1 | C5 | N1 | C6 | 103.5° | 155.2° |
C1 | C5 | N1 | H1 | 76.5° | 25.1° |
C1 | C5 | C4 | H2 | 179.5° | 180.0° |
C5 | C1 | C | H9 | 91.6° | 90.0° |
C5 | C1 | C | H10 | 28.4° | 150.0° |
C5 | C1 | C | H11 | 148.4° | 30.0° |
C5 | C1 | C2 | H13 | 179.3° | 179.7° |
N1 | C5 | C1 | C | 0.1° | 0.1° |
C5 | N1 | C6 | H1 | 180.0° | 179.7° |
C5 | N1 | C6 | O | 1.1° | 5.6° |
C5 | N1 | C6 | C7 | 175.6° | 174.3° |
N1 | C5 | C4 | H2 | 3.5° | 0.0° |
C1 | C | H9 | H10 | 120.0° | 120.0° |
C1 | C | H9 | H11 | 120.0° | 120.0° |
C1 | C | H10 | H11 | 120.0° | 120.0° |
C | C1 | C2 | H13 | 3.6° | 0.2° |
N1 | C6 | O | C7 | 176.5° | 180.0° |
N1 | C6 | C7 | C8 | 161.2° | 180.0° |
N1 | C6 | C7 | H3 | 78.6° | 60.0° |
N1 | C6 | C7 | H4 | 40.9° | 60.0° |
O | C6 | C7 | C8 | 22.0° | 0.0° |
O | C6 | N1 | H1 | 178.9° | 174.6° |
O | C6 | C7 | H3 | 98.2° | 120.0° |
O | C6 | C7 | H4 | 142.3° | 120.0° |
BR | C12 | C13 | C11 | 178.3° | 180.0° |
BR | C12 | C13 | C8 | 179.4° | 180.0° |
BR | C12 | C11 | C10 | 176.8° | 180.0° |
BR | C12 | C13 | H6 | 0.6° | 0.1° |
BR | C12 | C11 | H7 | 3.2° | 0.0° |
C6 | C7 | C8 | C13 | 77.1° | 89.7° |
C6 | C7 | C8 | H3 | 120.3° | 120.0° |
C6 | C7 | C8 | H4 | 120.3° | 120.0° |
C6 | C7 | C8 | C9 | 98.3° | 90.0° |
C7 | C6 | N1 | H1 | 4.4° | 5.4° |
C6 | C7 | H3 | H4 | 119.2° | 120.0° |
C12 | C13 | C8 | H6 | 180.0° | 180.0° |
C12 | C13 | C8 | C7 | 172.6° | 180.0° |
C12 | C13 | C8 | C9 | 2.9° | 0.3° |
C13 | C12 | C11 | C10 | 1.5° | 0.0° |
C13 | C12 | C11 | H7 | 178.5° | 180.0° |
C8 | C13 | C12 | C11 | 1.1° | 0.1° |
C13 | C8 | C7 | C9 | 175.5° | 179.7° |
C13 | C8 | C9 | C10 | 2.3° | 0.6° |
C13 | C8 | C7 | H3 | 162.6° | 150.2° |
C13 | C8 | C7 | H4 | 43.1° | 30.2° |
C13 | C8 | C9 | H8 | 177.7° | 179.7° |
C12 | C11 | C10 | H7 | 180.0° | 179.9° |
C12 | C11 | C10 | C9 | 2.1° | 0.3° |
C12 | C11 | C10 | H5 | 177.9° | 179.9° |
C11 | C12 | C13 | H6 | 178.9° | 179.9° |
C7 | C8 | C9 | C10 | 173.2° | 179.7° |
C8 | C7 | H3 | H4 | 119.2° | 120.0° |
C7 | C8 | C13 | H6 | 7.4° | 0.0° |
C7 | C8 | C9 | H8 | 6.8° | 0.0° |
C8 | C9 | C10 | C11 | 0.3° | 0.6° |
C8 | C9 | C10 | H8 | 180.0° | 179.7° |
C9 | C8 | C7 | H3 | 21.9° | 30.0° |
C9 | C8 | C7 | H4 | 141.4° | 150.0° |
C8 | C9 | C10 | H5 | 179.7° | 179.8° |
C9 | C8 | C13 | H6 | 177.1° | 179.8° |
C11 | C10 | C9 | H5 | 180.0° | 179.6° |
C11 | C10 | C9 | H8 | 179.7° | 179.7° |
C9 | C10 | C11 | H7 | 177.9° | 179.6° |
H5 | C10 | C11 | H7 | 2.1° | 0.0° |
H5 | C10 | C9 | H8 | 0.2° | 0.1° |
H9 | C | H10 | H11 | 120.0° | 120.0° |
H12 | C3 | C2 | H13 | 0.8° | 0.5° |