BPN
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
C1 | C7 | sing | 1.51Å | 1.50Å | |
C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
C2 | H2 | sing | 1.08Å | 1.10Å | |
C3 | C4 | doub | 1.41Å | 1.39Å | Aromatic |
C3 | H3 | sing | 1.08Å | 1.10Å | |
C4 | C5 | sing | 1.41Å | 1.40Å | Aromatic |
C4 | N1 | sing | 1.35Å | 1.47Å | |
C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
C5 | H5 | sing | 1.08Å | 1.10Å | |
C6 | H6 | sing | 1.08Å | 1.10Å | |
C7 | O1 | sing | 1.43Å | 1.43Å | |
C7 | H71 | sing | 1.09Å | 1.12Å | |
C7 | H72 | sing | 1.09Å | 1.11Å | |
N1 | O4 | doub | 1.22Å | 1.23Å | |
N1 | O5 | sing | 1.22Å | 1.21Å | |
O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C6 | 120.0° | 120.5° |
C2 | C1 | C7 | 120.1° | 119.8° |
C1 | C2 | C3 | 120.4° | 120.3° |
C1 | C2 | H2 | 120.0° | 119.8° |
C6 | C1 | C7 | 119.9° | 119.8° |
C1 | C6 | C5 | 119.6° | 120.2° |
C1 | C6 | H6 | 120.2° | 119.9° |
C1 | C7 | O1 | 112.5° | 109.5° |
C1 | C7 | H71 | 111.1° | 109.5° |
C1 | C7 | H72 | 111.1° | 109.5° |
C3 | C2 | H2 | 119.6° | 119.9° |
C2 | C3 | C4 | 119.6° | 119.8° |
C2 | C3 | H3 | 120.3° | 120.1° |
C4 | C3 | H3 | 120.0° | 120.1° |
C3 | C4 | C5 | 120.3° | 119.5° |
C3 | C4 | N1 | 120.5° | 120.3° |
C5 | C4 | N1 | 119.2° | 120.2° |
C4 | C5 | C6 | 120.1° | 119.7° |
C4 | C5 | H5 | 120.2° | 120.1° |
C4 | N1 | O4 | 122.4° | 120.0° |
C4 | N1 | O5 | 118.9° | 120.0° |
C6 | C5 | H5 | 119.8° | 120.1° |
C5 | C6 | H6 | 120.2° | 119.9° |
O1 | C7 | H71 | 111.1° | 109.5° |
O1 | C7 | H72 | 111.1° | 109.4° |
C7 | O1 | HO1 | 112.5° | 106.8° |
H71 | C7 | H72 | 99.2° | 109.4° |
O4 | N1 | O5 | 118.7° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C6 | C7 | 179.7° | 179.7° |
C1 | C2 | C3 | H2 | 180.0° | 180.0° |
C1 | C2 | C3 | C4 | 0.1° | 0.0° |
C1 | C2 | C3 | H3 | 179.9° | 179.9° |
C2 | C1 | C6 | C5 | 0.3° | 0.6° |
C2 | C1 | C6 | H6 | 179.7° | 180.0° |
C2 | C1 | C7 | O1 | 110.9° | 90.1° |
C2 | C1 | C7 | H71 | 123.9° | 30.0° |
C2 | C1 | C7 | H72 | 14.4° | 150.0° |
C6 | C1 | C2 | C3 | 0.3° | 0.3° |
C6 | C1 | C2 | H2 | 179.6° | 179.8° |
C1 | C6 | C5 | C4 | 0.1° | 0.6° |
C1 | C6 | C5 | H6 | 180.0° | 179.4° |
C1 | C6 | C5 | H5 | 180.0° | 179.7° |
C6 | C1 | C7 | O1 | 68.9° | 90.2° |
C6 | C1 | C7 | H71 | 56.4° | 149.7° |
C6 | C1 | C7 | H72 | 165.9° | 29.7° |
C7 | C1 | C2 | C3 | 179.4° | 180.0° |
C7 | C1 | C2 | H2 | 0.6° | 0.1° |
C7 | C1 | C6 | C5 | 179.4° | 179.7° |
C7 | C1 | C6 | H6 | 0.6° | 0.3° |
C1 | C7 | O1 | H71 | 125.3° | 120.1° |
C1 | C7 | O1 | H72 | 125.3° | 120.0° |
C1 | C7 | H71 | H72 | 117.0° | 120.0° |
C1 | C7 | O1 | HO1 | 180.0° | 180.0° |
C2 | C3 | C4 | H3 | 180.0° | 179.9° |
C2 | C3 | C4 | C5 | 0.1° | 0.0° |
C2 | C3 | C4 | N1 | 178.4° | 180.0° |
H2 | C2 | C3 | C4 | 179.8° | 180.0° |
H2 | C2 | C3 | H3 | 0.1° | 0.0° |
C3 | C4 | C5 | N1 | 178.5° | 180.0° |
C3 | C4 | C5 | C6 | 0.1° | 0.3° |
C3 | C4 | C5 | H5 | 179.8° | 180.0° |
C3 | C4 | N1 | O4 | 3.5° | 180.0° |
C3 | C4 | N1 | O5 | 176.9° | 0.0° |
H3 | C3 | C4 | C5 | 179.9° | 179.9° |
H3 | C3 | C4 | N1 | 1.7° | 0.1° |
C4 | C5 | C6 | H5 | 180.0° | 179.7° |
C4 | C5 | C6 | H6 | 179.9° | 180.0° |
C5 | C4 | N1 | O4 | 175.0° | 0.0° |
C5 | C4 | N1 | O5 | 4.6° | 180.0° |
N1 | C4 | C5 | C6 | 178.4° | 179.7° |
N1 | C4 | C5 | H5 | 1.7° | 0.0° |
C4 | N1 | O4 | O5 | 179.6° | 180.0° |
H5 | C5 | C6 | H6 | 0.1° | 0.3° |
O1 | C7 | H71 | H72 | 117.0° | 120.0° |
H71 | C7 | O1 | HO1 | 54.7° | 59.9° |
H72 | C7 | O1 | HO1 | 54.8° | 60.0° |