VRM
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N7 | C2 | doub | 1.31Å | 1.31Å | Aromatic |
N7 | N5 | sing | 1.40Å | 1.33Å | Aromatic |
C1 | C2 | sing | 1.51Å | 1.53Å | |
C2 | C3 | sing | 1.40Å | 1.41Å | Aromatic |
N5 | C4 | sing | 1.36Å | 1.31Å | Aromatic |
C4 | C3 | doub | 1.37Å | 1.41Å | Aromatic |
C4 | C8 | sing | 1.48Å | 1.53Å | |
C8 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
C8 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
C13 | N12 | sing | 1.32Å | 1.32Å | Aromatic |
C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
N12 | C11 | doub | 1.32Å | 1.32Å | Aromatic |
C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
C10 | H101 | sing | 1.08Å | 1.08Å | |
C13 | H131 | sing | 1.08Å | 1.08Å | |
C1 | H13 | sing | 1.09Å | 1.10Å | |
C1 | H12 | sing | 1.09Å | 1.10Å | |
C1 | H11 | sing | 1.09Å | 1.10Å | |
C11 | H111 | sing | 1.08Å | 1.08Å | |
C3 | H31 | sing | 1.08Å | 1.08Å | |
C9 | H91 | sing | 1.08Å | 1.08Å | |
N5 | H1 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | N7 | N5 | 109.7° | 108.5° |
N7 | C2 | C1 | 126.3° | 125.7° |
N7 | C2 | C3 | 107.9° | 108.6° |
N7 | N5 | C4 | 110.8° | 107.7° |
N7 | N5 | H1 | 124.6° | 126.1° |
C1 | C2 | C3 | 125.8° | 125.7° |
C2 | C1 | H13 | 109.5° | 109.5° |
C2 | C1 | H12 | 109.5° | 109.5° |
C2 | C1 | H11 | 109.5° | 109.5° |
C2 | C3 | C4 | 104.4° | 107.9° |
C2 | C3 | H31 | 127.8° | 126.1° |
N5 | C4 | C3 | 107.1° | 107.3° |
N5 | C4 | C8 | 126.7° | 126.3° |
C4 | N5 | H1 | 124.6° | 126.1° |
C3 | C4 | C8 | 126.2° | 126.4° |
C4 | C3 | H31 | 127.8° | 126.0° |
C4 | C8 | C13 | 120.1° | 120.5° |
C4 | C8 | C9 | 120.5° | 120.6° |
C13 | C8 | C9 | 119.4° | 118.9° |
C8 | C13 | N12 | 121.2° | 120.6° |
C8 | C13 | H131 | 119.4° | 119.7° |
C8 | C9 | C10 | 117.9° | 118.3° |
C8 | C9 | H91 | 121.0° | 120.9° |
C13 | N12 | C11 | 120.8° | 121.9° |
N12 | C13 | H131 | 119.4° | 119.7° |
C9 | C10 | C11 | 119.1° | 119.3° |
C9 | C10 | H101 | 120.4° | 120.4° |
C10 | C9 | H91 | 121.0° | 120.9° |
N12 | C11 | C10 | 121.5° | 121.0° |
N12 | C11 | H111 | 119.2° | 119.5° |
C11 | C10 | H101 | 120.4° | 120.3° |
C10 | C11 | H111 | 119.3° | 119.5° |
H13 | C1 | H12 | 109.4° | 109.4° |
H13 | C1 | H11 | 109.5° | 109.4° |
H12 | C1 | H11 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N7 | C2 | C1 | C3 | 180.0° | 179.6° |
C2 | N7 | N5 | C4 | 0.1° | 0.2° |
N7 | C2 | C3 | C4 | 0.0° | 0.3° |
N7 | C2 | C1 | H13 | 0.0° | 89.5° |
N7 | C2 | C1 | H12 | 120.0° | 30.4° |
N7 | C2 | C1 | H11 | 120.0° | 150.5° |
N7 | C2 | C3 | H31 | 179.9° | 179.6° |
C2 | N7 | N5 | H1 | 179.9° | 179.7° |
N5 | N7 | C2 | C1 | 180.0° | 180.0° |
N5 | N7 | C2 | C3 | 0.0° | 0.3° |
N7 | N5 | C4 | H1 | 180.0° | 179.9° |
N7 | N5 | C4 | C3 | 0.1° | 0.0° |
N7 | N5 | C4 | C8 | 179.7° | 179.8° |
C1 | C2 | C3 | C4 | 180.0° | 180.0° |
C2 | C1 | H13 | H12 | 120.0° | 120.0° |
C2 | C1 | H13 | H11 | 120.0° | 120.1° |
C2 | C1 | H12 | H11 | 120.0° | 120.1° |
C1 | C2 | C3 | H31 | 0.1° | 0.1° |
C2 | C3 | C4 | N5 | 0.1° | 0.2° |
C2 | C3 | C4 | H31 | 180.0° | 179.9° |
C2 | C3 | C4 | C8 | 179.6° | 180.0° |
C3 | C2 | C1 | H13 | 180.0° | 90.1° |
C3 | C2 | C1 | H12 | 60.0° | 150.0° |
C3 | C2 | C1 | H11 | 60.0° | 29.9° |
N5 | C4 | C3 | C8 | 179.5° | 179.8° |
N5 | C4 | C8 | C13 | 15.1° | 179.7° |
N5 | C4 | C8 | C9 | 164.2° | 0.6° |
N5 | C4 | C3 | H31 | 179.9° | 179.7° |
C3 | C4 | C8 | C13 | 165.4° | 0.0° |
C3 | C4 | C8 | C9 | 15.2° | 179.7° |
C3 | C4 | N5 | H1 | 179.9° | 179.9° |
C4 | C8 | C13 | C9 | 179.4° | 179.7° |
C4 | C8 | C13 | N12 | 179.6° | 180.0° |
C4 | C8 | C9 | C10 | 179.7° | 180.0° |
C4 | C8 | C13 | H131 | 0.4° | 0.0° |
C8 | C4 | C3 | H31 | 0.3° | 0.1° |
C4 | C8 | C9 | H91 | 0.3° | 0.0° |
C8 | C4 | N5 | H1 | 0.4° | 0.3° |
C8 | C13 | N12 | H131 | 180.0° | 180.0° |
C13 | C8 | C9 | C10 | 0.3° | 0.3° |
C8 | C13 | N12 | C11 | 0.0° | 0.0° |
C13 | C8 | C9 | H91 | 179.7° | 179.7° |
C9 | C8 | C13 | N12 | 0.2° | 0.3° |
C8 | C9 | C10 | H91 | 180.0° | 179.9° |
C8 | C9 | C10 | C11 | 0.2° | 0.0° |
C8 | C9 | C10 | H101 | 179.8° | 179.7° |
C9 | C8 | C13 | H131 | 179.8° | 179.7° |
C13 | N12 | C11 | C10 | 0.1° | 0.3° |
C13 | N12 | C11 | H111 | 179.9° | 179.7° |
C9 | C10 | C11 | N12 | 0.0° | 0.3° |
C9 | C10 | C11 | H101 | 180.0° | 179.7° |
C9 | C10 | C11 | H111 | 180.0° | 179.7° |
N12 | C11 | C10 | H111 | 180.0° | 180.0° |
N12 | C11 | C10 | H101 | 179.9° | 180.0° |
C11 | N12 | C13 | H131 | 180.0° | 180.0° |
C11 | C10 | C9 | H91 | 179.8° | 180.0° |
H101 | C10 | C11 | H111 | 0.1° | 0.0° |
H101 | C10 | C9 | H91 | 0.2° | 0.3° |
H13 | C1 | H12 | H11 | 120.0° | 119.9° |