FTA
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N8 | C24 | sing | 1.40Å | 1.42Å | |
N8 | C7 | sing | 1.40Å | 1.43Å | |
N8 | H8 | sing | 0.97Å | 1.02Å | |
C24 | C26 | doub | 1.39Å | 1.40Å | Aromatic |
C24 | C27 | sing | 1.39Å | 1.39Å | Aromatic |
C26 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
C26 | H26 | sing | 1.08Å | 1.10Å | |
C28 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
C28 | H28 | sing | 1.08Å | 1.10Å | |
C30 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
C30 | H30 | sing | 1.08Å | 1.10Å | |
C29 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
C29 | H29 | sing | 1.08Å | 1.10Å | |
C27 | H27 | sing | 1.08Å | 1.10Å | |
C7 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
C7 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
C6 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
C6 | H6 | sing | 1.08Å | 1.10Å | |
C4 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
C4 | H4 | sing | 1.08Å | 1.10Å | |
C5 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
C5 | H5 | sing | 1.08Å | 1.10Å | |
C3 | C2 | sing | 1.39Å | 1.41Å | Aromatic |
C3 | H3 | sing | 1.08Å | 1.10Å | |
C2 | N1 | sing | 1.40Å | 1.42Å | |
N1 | C17 | sing | 1.37Å | 1.37Å | |
N1 | H1 | sing | 0.97Å | 1.02Å | |
C17 | C14 | doub | 1.36Å | 1.34Å | |
C17 | H17 | sing | 1.08Å | 1.10Å | |
C14 | C18 | sing | 1.43Å | 1.44Å | |
C14 | C13 | sing | 1.48Å | 1.49Å | |
C18 | N21 | trip | 1.14Å | 1.15Å | |
C13 | N15 | doub | 1.32Å | 1.38Å | Aromatic |
C13 | N16 | sing | 1.34Å | 1.39Å | Aromatic |
N15 | N19 | sing | 1.40Å | 1.38Å | Aromatic |
N19 | N20 | sing | 1.29Å | 1.40Å | Aromatic |
N19 | H19 | sing | 0.97Å | 1.02Å | |
N20 | N16 | doub | 1.29Å | 1.38Å | Aromatic |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C24 | N8 | C7 | 128.0° | 120.0° |
C24 | N8 | H8 | 105.7° | 120.0° |
N8 | C24 | C26 | 123.2° | 120.1° |
N8 | C24 | C27 | 117.2° | 120.1° |
C7 | N8 | H8 | 105.7° | 120.0° |
N8 | C7 | C6 | 122.4° | 120.0° |
N8 | C7 | C5 | 117.6° | 120.0° |
C26 | C24 | C27 | 119.6° | 119.8° |
C24 | C26 | C28 | 118.8° | 119.9° |
C24 | C26 | H26 | 120.9° | 120.1° |
C24 | C27 | C29 | 120.3° | 119.9° |
C24 | C27 | H27 | 119.7° | 120.0° |
C28 | C26 | H26 | 120.3° | 120.0° |
C26 | C28 | C30 | 122.1° | 120.1° |
C26 | C28 | H28 | 119.1° | 120.0° |
C30 | C28 | H28 | 118.7° | 120.0° |
C28 | C30 | C29 | 118.4° | 120.2° |
C28 | C30 | H30 | 120.9° | 119.9° |
C29 | C30 | H30 | 120.7° | 119.9° |
C30 | C29 | C27 | 120.8° | 120.1° |
C30 | C29 | H29 | 119.3° | 119.9° |
C27 | C29 | H29 | 120.0° | 120.0° |
C29 | C27 | H27 | 120.0° | 120.1° |
C6 | C7 | C5 | 120.0° | 120.0° |
C7 | C6 | C4 | 120.5° | 120.0° |
C7 | C6 | H6 | 119.8° | 120.0° |
C7 | C5 | C3 | 120.1° | 120.0° |
C7 | C5 | H5 | 119.5° | 120.0° |
C4 | C6 | H6 | 119.6° | 120.0° |
C6 | C4 | C2 | 119.9° | 120.0° |
C6 | C4 | H4 | 120.1° | 120.0° |
C2 | C4 | H4 | 120.1° | 120.0° |
C4 | C2 | C3 | 120.0° | 120.0° |
C4 | C2 | N1 | 121.7° | 120.0° |
C3 | C5 | H5 | 120.4° | 120.0° |
C5 | C3 | C2 | 119.5° | 120.0° |
C5 | C3 | H3 | 120.0° | 120.0° |
C2 | C3 | H3 | 120.5° | 120.0° |
C3 | C2 | N1 | 118.2° | 120.0° |
C2 | N1 | C17 | 118.5° | 120.0° |
C2 | N1 | H1 | 109.0° | 120.0° |
C17 | N1 | H1 | 108.9° | 120.0° |
N1 | C17 | C14 | 120.4° | 120.0° |
N1 | C17 | H17 | 120.7° | 120.0° |
C14 | C17 | H17 | 118.9° | 120.0° |
C17 | C14 | C18 | 120.8° | 120.0° |
C17 | C14 | C13 | 120.8° | 120.0° |
C18 | C14 | C13 | 118.3° | 120.0° |
C14 | C18 | N21 | 178.6° | 180.0° |
C14 | C13 | N15 | 122.4° | 126.3° |
C14 | C13 | N16 | 129.6° | 126.3° |
N15 | C13 | N16 | 108.0° | 107.4° |
C13 | N15 | N19 | 107.1° | 105.9° |
C13 | N16 | N20 | 109.1° | 109.9° |
N15 | N19 | N20 | 109.8° | 107.2° |
N15 | N19 | H19 | 124.4° | 126.5° |
N20 | N19 | H19 | 125.7° | 126.4° |
N19 | N20 | N16 | 106.0° | 109.7° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C24 | N8 | C7 | H8 | 125.3° | 180.0° |
N8 | C24 | C26 | C27 | 178.8° | 179.8° |
N8 | C24 | C26 | C28 | 179.3° | 180.0° |
N8 | C24 | C26 | H26 | 0.7° | 0.1° |
N8 | C24 | C27 | C29 | 179.6° | 179.7° |
N8 | C24 | C27 | H27 | 0.4° | 0.3° |
C24 | N8 | C7 | C6 | 9.8° | 146.7° |
C24 | N8 | C7 | C5 | 171.6° | 33.3° |
C7 | N8 | C24 | C26 | 0.3° | 154.9° |
C7 | N8 | C24 | C27 | 178.5° | 25.3° |
N8 | C7 | C6 | C5 | 178.5° | 180.0° |
N8 | C7 | C6 | C4 | 179.2° | 180.0° |
N8 | C7 | C6 | H6 | 0.8° | 0.0° |
N8 | C7 | C5 | C3 | 178.8° | 179.7° |
N8 | C7 | C5 | H5 | 1.2° | 0.0° |
H8 | N8 | C24 | C26 | 125.0° | 25.1° |
H8 | N8 | C24 | C27 | 56.2° | 154.7° |
H8 | N8 | C7 | C6 | 135.1° | 33.3° |
H8 | N8 | C7 | C5 | 46.3° | 146.7° |
C24 | C26 | C28 | H26 | 180.0° | 179.9° |
C24 | C26 | C28 | C30 | 1.2° | 0.0° |
C24 | C26 | C28 | H28 | 178.8° | 180.0° |
C26 | C24 | C27 | C29 | 1.5° | 0.5° |
C26 | C24 | C27 | H27 | 178.5° | 180.0° |
C27 | C24 | C26 | C28 | 0.5° | 0.3° |
C27 | C24 | C26 | H26 | 179.5° | 179.8° |
C24 | C27 | C29 | C30 | 0.9° | 0.5° |
C24 | C27 | C29 | H27 | 180.0° | 179.5° |
C24 | C27 | C29 | H29 | 179.1° | 179.8° |
C26 | C28 | C30 | H28 | 180.0° | 180.0° |
C26 | C28 | C30 | C29 | 1.8° | 0.1° |
C26 | C28 | C30 | H30 | 178.2° | 180.0° |
H26 | C26 | C28 | C30 | 178.8° | 179.9° |
H26 | C26 | C28 | H28 | 1.2° | 0.1° |
C28 | C30 | C29 | H30 | 180.0° | 179.9° |
C28 | C30 | C29 | C27 | 0.7° | 0.3° |
C28 | C30 | C29 | H29 | 179.3° | 180.0° |
H28 | C28 | C30 | C29 | 178.2° | 180.0° |
H28 | C28 | C30 | H30 | 1.8° | 0.1° |
C30 | C29 | C27 | H29 | 180.0° | 179.7° |
C30 | C29 | C27 | H27 | 179.1° | 180.0° |
H30 | C30 | C29 | C27 | 179.3° | 179.8° |
H30 | C30 | C29 | H29 | 0.7° | 0.1° |
H29 | C29 | C27 | H27 | 0.9° | 0.3° |
C7 | C6 | C4 | H6 | 180.0° | 179.9° |
C7 | C6 | C4 | C2 | 0.2° | 0.0° |
C7 | C6 | C4 | H4 | 179.8° | 180.0° |
C6 | C7 | C5 | C3 | 0.2° | 0.3° |
C6 | C7 | C5 | H5 | 179.8° | 180.0° |
C5 | C7 | C6 | C4 | 0.7° | 0.0° |
C5 | C7 | C6 | H6 | 179.3° | 180.0° |
C7 | C5 | C3 | H5 | 180.0° | 179.7° |
C7 | C5 | C3 | C2 | 0.7° | 0.5° |
C7 | C5 | C3 | H3 | 179.3° | 180.0° |
C6 | C4 | C2 | H4 | 180.0° | 180.0° |
C6 | C4 | C2 | C3 | 0.7° | 0.3° |
C6 | C4 | C2 | N1 | 174.9° | 180.0° |
H6 | C6 | C4 | C2 | 179.8° | 180.0° |
H6 | C6 | C4 | H4 | 0.2° | 0.0° |
C4 | C2 | C3 | C5 | 1.1° | 0.5° |
C4 | C2 | C3 | N1 | 175.7° | 179.7° |
C4 | C2 | C3 | H3 | 178.9° | 180.0° |
C4 | C2 | N1 | C17 | 4.7° | 180.0° |
C4 | C2 | N1 | H1 | 120.6° | 0.0° |
H4 | C4 | C2 | C3 | 179.3° | 179.7° |
H4 | C4 | C2 | N1 | 5.2° | 0.0° |
C5 | C3 | C2 | H3 | 180.0° | 179.5° |
C5 | C3 | C2 | N1 | 174.6° | 179.8° |
H5 | C5 | C3 | C2 | 179.3° | 179.7° |
H5 | C5 | C3 | H3 | 0.7° | 0.2° |
C3 | C2 | N1 | C17 | 179.7° | 0.2° |
C3 | C2 | N1 | H1 | 55.0° | 179.7° |
H3 | C3 | C2 | N1 | 5.4° | 0.2° |
C2 | N1 | C17 | H1 | 125.3° | 180.0° |
C2 | N1 | C17 | C14 | 176.8° | 174.2° |
C2 | N1 | C17 | H17 | 3.1° | 5.7° |
N1 | C17 | C14 | H17 | 180.0° | 179.9° |
N1 | C17 | C14 | C18 | 176.6° | 174.6° |
N1 | C17 | C14 | C13 | 0.3° | 5.2° |
H1 | N1 | C17 | C14 | 57.9° | 5.8° |
H1 | N1 | C17 | H17 | 122.1° | 174.3° |
C17 | C14 | C18 | C13 | 177.0° | 179.8° |
C17 | C14 | C18 | N21 | 8.4° | 102.8° |
C17 | C14 | C13 | N15 | 179.9° | 174.3° |
C17 | C14 | C13 | N16 | 3.6° | 5.3° |
H17 | C17 | C14 | C18 | 3.4° | 5.3° |
H17 | C17 | C14 | C13 | 179.6° | 174.9° |
C18 | C14 | C13 | N15 | 2.8° | 5.9° |
C18 | C14 | C13 | N16 | 173.4° | 174.5° |
C13 | C14 | C18 | N21 | 168.6° | 77.0° |
C14 | C13 | N15 | N16 | 176.9° | 179.7° |
C14 | C13 | N15 | N19 | 175.8° | 180.0° |
C14 | C13 | N16 | N20 | 175.2° | 179.8° |
C13 | N15 | N19 | N20 | 0.5° | 0.1° |
C13 | N15 | N19 | H19 | 179.5° | 180.0° |
N15 | C13 | N16 | N20 | 1.4° | 0.4° |
N16 | C13 | N15 | N19 | 1.2° | 0.3° |
C13 | N16 | N20 | N19 | 1.1° | 0.4° |
N15 | N19 | N20 | H19 | 180.0° | 179.9° |
N15 | N19 | N20 | N16 | 0.4° | 0.2° |
H19 | N19 | N20 | N16 | 179.7° | 179.7° |