ZIP
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C14 | C13 | sing | 1.51Å | 1.50Å | |
C14 | H141 | sing | 1.09Å | 1.11Å | |
C14 | H142 | sing | 1.09Å | 1.11Å | |
C14 | H143 | sing | 1.09Å | 1.11Å | |
C13 | C15 | sing | 1.51Å | 1.50Å | |
C13 | C12 | doub | 1.31Å | 1.35Å | |
C15 | H151 | sing | 1.09Å | 1.12Å | |
C15 | H152 | sing | 1.09Å | 1.11Å | |
C15 | H153 | sing | 1.09Å | 1.11Å | |
C12 | C11 | sing | 1.51Å | 1.51Å | |
C12 | H12 | sing | 1.08Å | 1.10Å | |
C11 | N10 | sing | 1.47Å | 1.45Å | |
C11 | H111 | sing | 1.09Å | 1.12Å | |
C11 | H112 | sing | 1.09Å | 1.12Å | |
N10 | C6 | sing | 1.38Å | 1.35Å | |
N10 | H10 | sing | 0.97Å | 1.02Å | |
C6 | C5 | doub | 1.40Å | 1.47Å | Aromatic |
C6 | N1 | sing | 1.33Å | 1.37Å | Aromatic |
C5 | N9 | sing | 1.35Å | 1.38Å | Aromatic |
C5 | C4 | sing | 1.40Å | 1.34Å | Aromatic |
N9 | C8 | doub | 1.30Å | 1.38Å | Aromatic |
C4 | N7 | sing | 1.37Å | 1.37Å | Aromatic |
C4 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
N7 | C8 | sing | 1.36Å | 1.38Å | Aromatic |
N7 | H7 | sing | 0.97Å | 1.02Å | |
C8 | H8 | sing | 1.08Å | 1.10Å | |
N3 | C2 | sing | 1.32Å | 1.35Å | Aromatic |
C2 | N1 | doub | 1.32Å | 1.35Å | Aromatic |
C2 | H2 | sing | 1.08Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C13 | C14 | H141 | 119.1° | 109.5° |
C13 | C14 | H142 | 108.7° | 109.4° |
C13 | C14 | H143 | 108.8° | 109.5° |
C14 | C13 | C15 | 119.1° | 120.0° |
C14 | C13 | C12 | 120.7° | 120.0° |
H141 | C14 | H142 | 108.7° | 109.4° |
H141 | C14 | H143 | 108.7° | 109.5° |
H142 | C14 | H143 | 101.3° | 109.4° |
C15 | C13 | C12 | 120.1° | 120.0° |
C13 | C15 | H151 | 119.1° | 109.5° |
C13 | C15 | H152 | 108.7° | 109.5° |
C13 | C15 | H153 | 108.7° | 109.5° |
C13 | C12 | C11 | 120.3° | 120.0° |
C13 | C12 | H12 | 119.8° | 120.0° |
H151 | C15 | H152 | 108.8° | 109.5° |
H151 | C15 | H153 | 108.7° | 109.5° |
H152 | C15 | H153 | 101.3° | 109.5° |
C11 | C12 | H12 | 119.9° | 120.0° |
C12 | C11 | N10 | 113.9° | 109.5° |
C12 | C11 | H111 | 110.6° | 109.5° |
C12 | C11 | H112 | 110.6° | 109.5° |
N10 | C11 | H111 | 110.6° | 109.4° |
N10 | C11 | H112 | 110.6° | 109.5° |
C11 | N10 | C6 | 117.4° | 120.0° |
C11 | N10 | H10 | 121.3° | 120.0° |
H111 | C11 | H112 | 99.7° | 109.4° |
C6 | N10 | H10 | 121.3° | 120.0° |
N10 | C6 | C5 | 118.7° | 120.8° |
N10 | C6 | N1 | 123.1° | 120.7° |
C5 | C6 | N1 | 118.1° | 118.4° |
C6 | C5 | N9 | 133.0° | 134.7° |
C6 | C5 | C4 | 117.0° | 118.2° |
C6 | N1 | C2 | 120.9° | 121.2° |
N9 | C5 | C4 | 110.0° | 107.1° |
C5 | N9 | C8 | 102.6° | 109.4° |
C5 | C4 | N7 | 111.4° | 106.1° |
C5 | C4 | N3 | 122.9° | 119.1° |
N9 | C8 | N7 | 114.0° | 110.0° |
N9 | C8 | H8 | 123.0° | 125.0° |
N7 | C4 | N3 | 125.7° | 134.9° |
C4 | N7 | C8 | 102.1° | 107.4° |
C4 | N7 | H7 | 129.0° | 126.4° |
C4 | N3 | C2 | 119.9° | 120.6° |
C8 | N7 | H7 | 129.0° | 126.2° |
N7 | C8 | H8 | 123.0° | 125.1° |
N3 | C2 | N1 | 121.3° | 122.4° |
N3 | C2 | H2 | 119.3° | 118.8° |
N1 | C2 | H2 | 119.4° | 118.8° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C13 | C14 | H141 | H142 | 125.2° | 119.9° |
C13 | C14 | H141 | H143 | 125.3° | 120.1° |
C13 | C14 | H142 | H143 | 114.5° | 120.0° |
C14 | C13 | C15 | C12 | 179.7° | 179.9° |
C14 | C13 | C15 | H151 | 180.0° | 125.1° |
C14 | C13 | C15 | H152 | 54.7° | 5.1° |
C14 | C13 | C15 | H153 | 54.7° | 114.9° |
C14 | C13 | C12 | C11 | 0.8° | 174.4° |
C14 | C13 | C12 | H12 | 179.2° | 5.5° |
H141 | C14 | H142 | H143 | 114.4° | 120.0° |
H141 | C14 | C13 | C15 | 180.0° | 0.1° |
H141 | C14 | C13 | C12 | 0.3° | 180.0° |
H142 | C14 | C13 | C15 | 54.7° | 120.0° |
H142 | C14 | C13 | C12 | 125.6° | 60.1° |
H143 | C14 | C13 | C15 | 54.8° | 120.0° |
H143 | C14 | C13 | C12 | 124.9° | 59.9° |
C13 | C15 | H151 | H152 | 125.3° | 120.0° |
C13 | C15 | H151 | H153 | 125.3° | 120.0° |
C13 | C15 | H152 | H153 | 114.4° | 120.0° |
C15 | C13 | C12 | C11 | 179.6° | 5.5° |
C15 | C13 | C12 | H12 | 0.5° | 174.5° |
C12 | C13 | C15 | H151 | 0.3° | 55.0° |
C12 | C13 | C15 | H152 | 124.9° | 175.0° |
C12 | C13 | C15 | H153 | 125.6° | 65.0° |
C13 | C12 | C11 | H12 | 180.0° | 180.0° |
C13 | C12 | C11 | N10 | 178.8° | 125.4° |
C13 | C12 | C11 | H111 | 53.6° | 114.7° |
C13 | C12 | C11 | H112 | 55.9° | 5.3° |
H151 | C15 | H152 | H153 | 114.4° | 120.0° |
C12 | C11 | N10 | H111 | 125.3° | 120.0° |
C12 | C11 | N10 | H112 | 125.3° | 120.1° |
C12 | C11 | H111 | H112 | 116.5° | 120.0° |
C12 | C11 | N10 | C6 | 177.7° | 180.0° |
C12 | C11 | N10 | H10 | 2.3° | 0.1° |
H12 | C12 | C11 | N10 | 1.2° | 54.6° |
H12 | C12 | C11 | H111 | 126.5° | 65.4° |
H12 | C12 | C11 | H112 | 124.1° | 174.7° |
N10 | C11 | H111 | H112 | 116.5° | 120.0° |
C11 | N10 | C6 | H10 | 180.0° | 179.9° |
C11 | N10 | C6 | C5 | 165.3° | 179.7° |
C11 | N10 | C6 | N1 | 10.8° | 0.0° |
H111 | C11 | N10 | C6 | 57.1° | 60.0° |
H111 | C11 | N10 | H10 | 122.9° | 120.1° |
H112 | C11 | N10 | C6 | 52.4° | 60.0° |
H112 | C11 | N10 | H10 | 127.6° | 120.0° |
N10 | C6 | C5 | N1 | 176.3° | 179.8° |
N10 | C6 | C5 | N9 | 3.0° | 0.7° |
N10 | C6 | C5 | C4 | 177.4° | 179.7° |
N10 | C6 | N1 | C2 | 177.4° | 180.0° |
H10 | N10 | C6 | C5 | 14.7° | 0.2° |
H10 | N10 | C6 | N1 | 169.2° | 180.0° |
C6 | C5 | N9 | C4 | 179.7° | 179.1° |
C6 | C5 | N9 | C8 | 179.3° | 179.5° |
C6 | C5 | C4 | N7 | 179.4° | 179.7° |
C6 | C5 | C4 | N3 | 0.2° | 0.6° |
C5 | C6 | N1 | C2 | 1.3° | 0.2° |
N1 | C6 | C5 | N9 | 179.3° | 179.5° |
N1 | C6 | C5 | C4 | 1.1° | 0.5° |
C6 | N1 | C2 | N3 | 0.6° | 0.0° |
C6 | N1 | C2 | H2 | 179.4° | 179.9° |
N9 | C5 | C4 | N7 | 0.4° | 0.4° |
N9 | C5 | C4 | N3 | 180.0° | 179.8° |
C5 | N9 | C8 | N7 | 0.3° | 0.3° |
C5 | N9 | C8 | H8 | 179.7° | 179.8° |
C4 | C5 | N9 | C8 | 0.4° | 0.4° |
C5 | C4 | N7 | N3 | 179.6° | 179.7° |
C5 | C4 | N7 | C8 | 0.2° | 0.3° |
C5 | C4 | N7 | H7 | 179.8° | 179.7° |
C5 | C4 | N3 | C2 | 0.4° | 0.3° |
N9 | C8 | N7 | C4 | 0.1° | 0.0° |
N9 | C8 | N7 | H8 | 180.0° | 180.0° |
N9 | C8 | N7 | H7 | 179.9° | 180.0° |
C4 | N7 | C8 | H7 | 180.0° | 180.0° |
C4 | N7 | C8 | H8 | 179.9° | 180.0° |
N7 | C4 | N3 | C2 | 179.9° | 180.0° |
N3 | C4 | N7 | C8 | 179.7° | 180.0° |
N3 | C4 | N7 | H7 | 0.3° | 0.0° |
C4 | N3 | C2 | N1 | 0.3° | 0.0° |
C4 | N3 | C2 | H2 | 179.7° | 180.0° |
H7 | N7 | C8 | H8 | 0.1° | 0.1° |
N3 | C2 | N1 | H2 | 180.0° | 180.0° |