J9H
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C4 | C3 | sing | 0.00Å | 1.39Å | |
C4 | C4A | sing | 0.00Å | 1.38Å | |
C3 | C2 | doub | 0.00Å | 1.39Å | |
C5 | C4A | doub | 0.00Å | 1.39Å | Aromatic |
C5 | C6 | sing | 0.00Å | 1.39Å | Aromatic |
C4A | C1A | sing | 0.00Å | 1.39Å | Aromatic |
C2 | C2A | sing | 0.00Å | 1.51Å | |
C2 | N1 | sing | 0.00Å | 1.36Å | |
C6 | C6A | doub | 0.00Å | 1.38Å | Aromatic |
C1A | N1 | sing | 0.00Å | 1.37Å | |
C1A | C10 | doub | 0.00Å | 1.39Å | Aromatic |
C22 | C21 | doub | 0.00Å | 1.50Å | |
N1 | PT | sing | 0.00Å | 1.67Å | |
C6A | C10 | sing | 0.00Å | 1.39Å | Aromatic |
C6A | C7 | sing | 0.00Å | 1.39Å | Aromatic |
C10 | N10 | sing | 0.00Å | 1.39Å | Aromatic |
PT | N10 | sing | 0.00Å | 2.20Å | |
C7 | C8 | doub | 0.00Å | 1.39Å | Aromatic |
N10 | C9 | doub | 0.00Å | 1.35Å | Aromatic |
C8 | C9 | sing | 0.00Å | 1.39Å | Aromatic |
C9 | C9A | sing | 0.00Å | 1.50Å | |
PT | C22 | sing | 0.00Å | 2.85Å | |
C9A | H1 | sing | 0.00Å | 1.10Å | |
C9A | H2 | sing | 0.00Å | 1.10Å | |
C9A | H3 | sing | 0.00Å | 1.10Å | |
C8 | H4 | sing | 0.00Å | 1.08Å | |
C7 | H5 | sing | 0.00Å | 1.08Å | |
C5 | H6 | sing | 0.00Å | 1.08Å | |
C6 | H7 | sing | 0.00Å | 1.08Å | |
C2A | H8 | sing | 0.00Å | 1.10Å | |
C2A | H9 | sing | 0.00Å | 1.10Å | |
C2A | H10 | sing | 0.00Å | 1.10Å | |
C3 | H11 | sing | 0.00Å | 1.08Å | |
C4 | H12 | sing | 0.00Å | 1.10Å | |
C4 | H13 | sing | 0.00Å | 1.10Å | |
CP | H14 | sing | 0.00Å | 1.10Å | |
CP | H15 | sing | 0.00Å | 1.10Å | |
CP | H16 | sing | 0.00Å | 1.10Å | |
C21 | PT | sing | 0.00Å | 3.10Å | |
CP | PT | sing | 0.00Å | 3.06Å | |
PT | N2 | sing | 0.00Å | 75.62Å | |
N2 | H17 | sing | 0.00Å | 0.00Å | |
N2 | H18 | sing | 0.00Å | 0.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C3 | C4 | C4A | 119.1° | 90.0° |
C4 | C3 | C2 | 120.2° | 90.0° |
C4 | C3 | H11 | 119.9° | 90.0° |
C3 | C4 | H12 | 107.0° | 90.0° |
C3 | C4 | H13 | 107.0° | 90.0° |
C4 | C4A | C5 | 119.8° | 90.0° |
C4 | C4A | C1A | 119.5° | 90.0° |
C4A | C4 | H12 | 107.0° | 90.0° |
C4A | C4 | H13 | 107.0° | 90.0° |
C3 | C2 | C2A | 118.4° | 90.0° |
C3 | C2 | N1 | 120.4° | 90.0° |
C2 | C3 | H11 | 119.9° | 90.0° |
C4A | C5 | C6 | 120.1° | 90.0° |
C5 | C4A | C1A | 120.7° | 90.0° |
C4A | C5 | H6 | 120.0° | 90.0° |
C5 | C6 | C6A | 119.7° | 90.0° |
C6 | C5 | H6 | 119.9° | 90.0° |
C5 | C6 | H7 | 120.1° | 90.0° |
C4A | C1A | N1 | 121.0° | 90.0° |
C4A | C1A | C10 | 118.8° | 90.0° |
C2A | C2 | N1 | 121.3° | 90.0° |
C2 | C2A | H8 | 109.5° | 90.0° |
C2 | C2A | H9 | 109.4° | 90.0° |
C2 | C2A | H10 | 109.5° | 90.0° |
C2 | N1 | C1A | 119.8° | 90.0° |
C2 | N1 | PT | 126.8° | 90.0° |
C6 | C6A | C10 | 120.1° | 90.0° |
C6 | C6A | C7 | 120.1° | 90.0° |
C6A | C6 | H7 | 120.1° | 90.0° |
N1 | C1A | C10 | 120.2° | 90.0° |
C1A | N1 | PT | 110.9° | 90.0° |
C1A | C10 | C6A | 120.5° | 90.0° |
C1A | C10 | N10 | 119.3° | 90.0° |
C21 | C22 | PT | 85.0° | 90.0° |
C22 | C21 | PT | 66.3° | 90.0° |
N1 | PT | N10 | 90.0° | 90.0° |
N1 | PT | C22 | 81.8° | 90.0° |
N1 | PT | C21 | 108.5° | 90.0° |
N1 | PT | CP | 73.3° | 90.0° |
N1 | PT | N2 | 63.3° | 90.0° |
C10 | C6A | C7 | 119.8° | 90.0° |
C6A | C10 | N10 | 120.2° | 90.0° |
C6A | C7 | C8 | 119.0° | 90.0° |
C6A | C7 | H5 | 120.5° | 90.0° |
C10 | N10 | PT | 95.4° | 90.0° |
C10 | N10 | C9 | 120.1° | 90.0° |
PT | N10 | C9 | 142.8° | 90.0° |
N10 | PT | C22 | 110.5° | 90.0° |
N10 | PT | C21 | 99.5° | 90.0° |
N10 | PT | CP | 84.6° | 90.0° |
N10 | PT | N2 | 132.2° | 90.0° |
C7 | C8 | C9 | 120.4° | 90.0° |
C7 | C8 | H4 | 119.8° | 90.0° |
C8 | C7 | H5 | 120.5° | 90.0° |
N10 | C9 | C8 | 120.5° | 90.0° |
N10 | C9 | C9A | 119.1° | 90.0° |
C8 | C9 | C9A | 120.4° | 90.0° |
C9 | C8 | H4 | 119.8° | 90.0° |
C9 | C9A | H1 | 109.5° | 90.0° |
C9 | C9A | H2 | 109.5° | 90.0° |
C9 | C9A | H3 | 109.5° | 90.0° |
C22 | PT | C21 | 28.8° | 90.0° |
C22 | PT | CP | 151.0° | 90.0° |
C22 | PT | N2 | 32.4° | 90.0° |
H1 | C9A | H2 | 109.5° | 90.0° |
H1 | C9A | H3 | 109.4° | 90.0° |
H2 | C9A | H3 | 109.5° | 90.0° |
H8 | C2A | H9 | 109.5° | 90.0° |
H8 | C2A | H10 | 109.4° | 90.0° |
H9 | C2A | H10 | 109.5° | 90.0° |
H12 | C4 | H13 | 109.5° | 90.0° |
H14 | CP | H15 | 109.4° | 90.0° |
H14 | CP | H16 | 109.5° | 90.0° |
H14 | CP | PT | 109.5° | 90.0° |
H15 | CP | H16 | 109.5° | 90.0° |
H15 | CP | PT | 109.5° | 90.0° |
H16 | CP | PT | 109.5° | 90.0° |
C21 | PT | CP | 175.5° | 90.0° |
C21 | PT | N2 | 58.9° | 90.0° |
CP | PT | N2 | 119.7° | 90.0° |
PT | N2 | H17 | 90.0° | 90.0° |
PT | N2 | H18 | 90.0° | 90.0° |
H17 | N2 | H18 | 90.0° | 90.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C3 | C4 | C4A | H12 | 121.4° | 90.0° |
C3 | C4 | C4A | H13 | 121.4° | 90.0° |
C4 | C3 | C2 | H11 | 180.0° | 90.0° |
C3 | C4 | C4A | C5 | 179.9° | 90.0° |
C3 | C4 | C4A | C1A | 0.0° | 90.0° |
C4 | C3 | C2 | C2A | 179.8° | 90.0° |
C4 | C3 | C2 | N1 | 0.3° | 90.0° |
C3 | C4 | H12 | H13 | 115.6° | 90.0° |
C4A | C4 | C3 | C2 | 0.1° | 90.0° |
C4 | C4A | C5 | C1A | 179.9° | 90.0° |
C4 | C4A | C5 | C6 | 180.0° | 90.0° |
C4 | C4A | C1A | N1 | 0.1° | 90.0° |
C4 | C4A | C1A | C10 | 179.9° | 90.0° |
C4 | C4A | C5 | H6 | 0.0° | 90.0° |
C4A | C4 | C3 | H11 | 179.9° | 90.0° |
C4A | C4 | H12 | H13 | 115.7° | 90.0° |
C3 | C2 | C2A | N1 | 179.9° | 90.0° |
C3 | C2 | N1 | C1A | 0.4° | 90.0° |
C3 | C2 | N1 | PT | 160.3° | 90.0° |
C3 | C2 | C2A | H8 | 180.0° | 90.0° |
C3 | C2 | C2A | H9 | 60.0° | 90.0° |
C3 | C2 | C2A | H10 | 60.0° | 90.0° |
C2 | C3 | C4 | H12 | 121.3° | 90.0° |
C2 | C3 | C4 | H13 | 121.5° | 90.0° |
C4A | C5 | C6 | H6 | 180.0° | 90.0° |
C4A | C5 | C6 | C6A | 0.2° | 90.0° |
C5 | C4A | C1A | N1 | 179.8° | 90.0° |
C5 | C4A | C1A | C10 | 0.0° | 90.0° |
C4A | C5 | C6 | H7 | 179.8° | 90.0° |
C5 | C4A | C4 | H12 | 58.7° | 90.0° |
C5 | C4A | C4 | H13 | 58.5° | 90.0° |
C6 | C5 | C4A | C1A | 0.0° | 90.0° |
C5 | C6 | C6A | H7 | 180.0° | 90.0° |
C5 | C6 | C6A | C10 | 0.2° | 90.0° |
C5 | C6 | C6A | C7 | 179.9° | 90.0° |
C4A | C1A | N1 | C2 | 0.4° | 90.0° |
C4A | C1A | N1 | C10 | 179.7° | 90.0° |
C4A | C1A | N1 | PT | 163.2° | 90.0° |
C4A | C1A | C10 | C6A | 0.0° | 90.0° |
C4A | C1A | C10 | N10 | 179.8° | 90.0° |
C1A | C4A | C5 | H6 | 179.9° | 90.0° |
C1A | C4A | C4 | H12 | 121.3° | 90.0° |
C1A | C4A | C4 | H13 | 121.4° | 90.0° |
C2A | C2 | N1 | C1A | 179.7° | 90.0° |
C2A | C2 | N1 | PT | 19.6° | 90.0° |
C2 | C2A | H8 | H9 | 120.0° | 90.0° |
C2 | C2A | H8 | H10 | 120.0° | 90.0° |
C2 | C2A | H9 | H10 | 120.0° | 90.0° |
C2A | C2 | C3 | H11 | 0.2° | 90.0° |
C2 | N1 | C1A | PT | 163.6° | 90.0° |
C2 | N1 | C1A | C10 | 179.9° | 90.0° |
C2 | N1 | PT | N10 | 179.8° | 90.0° |
C2 | N1 | PT | C22 | 69.5° | 90.0° |
N1 | C2 | C2A | H8 | 0.1° | 90.0° |
N1 | C2 | C2A | H9 | 119.9° | 90.0° |
N1 | C2 | C2A | H10 | 120.1° | 90.0° |
N1 | C2 | C3 | H11 | 179.7° | 90.0° |
C2 | N1 | PT | C21 | 80.2° | 90.0° |
C2 | N1 | PT | CP | 95.4° | 90.0° |
C2 | N1 | PT | N2 | 41.4° | 90.0° |
C6 | C6A | C10 | C1A | 0.1° | 90.0° |
C6 | C6A | C10 | C7 | 179.8° | 90.0° |
C6 | C6A | C10 | N10 | 179.9° | 90.0° |
C6 | C6A | C7 | C8 | 179.9° | 90.0° |
C6 | C6A | C7 | H5 | 0.1° | 90.0° |
C6A | C6 | C5 | H6 | 179.8° | 90.0° |
N1 | C1A | C10 | C6A | 179.7° | 90.0° |
N1 | C1A | C10 | N10 | 0.1° | 90.0° |
C1A | N1 | PT | N10 | 18.1° | 90.0° |
C1A | N1 | PT | C22 | 92.7° | 90.0° |
C1A | N1 | PT | C21 | 81.9° | 90.0° |
C1A | N1 | PT | CP | 102.4° | 90.0° |
C1A | N1 | PT | N2 | 120.7° | 90.0° |
C10 | C1A | N1 | PT | 16.5° | 90.0° |
C1A | C10 | C6A | N10 | 179.8° | 90.0° |
C1A | C10 | C6A | C7 | 180.0° | 90.0° |
C1A | C10 | N10 | PT | 11.7° | 90.0° |
C1A | C10 | N10 | C9 | 179.9° | 90.0° |
C22 | C21 | PT | N1 | 22.6° | 90.0° |
C21 | C22 | PT | N10 | 71.5° | 90.0° |
C22 | C21 | PT | CP | 91.3° | 90.0° |
C21 | C22 | PT | N2 | 150.0° | 90.0° |
N1 | PT | N10 | C10 | 16.9° | 90.0° |
N1 | PT | N10 | C22 | 81.3° | 90.0° |
N1 | PT | N10 | C21 | 108.8° | 90.0° |
N1 | PT | N10 | CP | 73.3° | 90.0° |
N1 | PT | N10 | N2 | 52.6° | 90.0° |
N1 | PT | N10 | C9 | 179.9° | 90.0° |
N1 | PT | C22 | CP | 31.0° | 90.0° |
N1 | PT | C22 | N2 | 51.6° | 90.0° |
N1 | PT | CP | H14 | 180.0° | 90.0° |
N1 | PT | CP | H15 | 60.0° | 90.0° |
N1 | PT | CP | H16 | 60.0° | 90.0° |
N1 | PT | C21 | CP | 113.9° | 90.0° |
N1 | PT | C21 | N2 | 40.8° | 90.0° |
N1 | PT | CP | N2 | 44.7° | 90.0° |
N1 | PT | N2 | H17 | 90.0° | 90.0° |
N1 | PT | N2 | H18 | 90.0° | 90.0° |
C6A | C10 | N10 | PT | 168.1° | 90.0° |
C10 | C6A | C7 | C8 | 0.0° | 90.0° |
C6A | C10 | N10 | C9 | 0.3° | 90.0° |
C10 | C6A | C7 | H5 | 179.9° | 90.0° |
C10 | C6A | C6 | H7 | 179.7° | 90.0° |
C7 | C6A | C10 | N10 | 0.2° | 90.0° |
C6A | C7 | C8 | H5 | 180.0° | 90.0° |
C6A | C7 | C8 | C9 | 0.1° | 90.0° |
C6A | C7 | C8 | H4 | 179.9° | 90.0° |
C7 | C6A | C6 | H7 | 0.1° | 90.0° |
C10 | N10 | PT | C9 | 163.2° | 90.0° |
C10 | N10 | C9 | C8 | 0.1° | 90.0° |
C10 | N10 | C9 | C9A | 179.6° | 90.0° |
C10 | N10 | PT | C22 | 64.4° | 90.0° |
C10 | N10 | PT | C21 | 91.9° | 90.0° |
C10 | N10 | PT | CP | 90.2° | 90.0° |
C10 | N10 | PT | N2 | 35.7° | 90.0° |
PT | N10 | C9 | C8 | 160.5° | 90.0° |
PT | N10 | C9 | C9A | 19.8° | 90.0° |
N10 | PT | C22 | CP | 117.9° | 90.0° |
N10 | PT | C22 | N2 | 138.5° | 90.0° |
N10 | PT | CP | H14 | 88.4° | 90.0° |
N10 | PT | CP | H15 | 151.7° | 90.0° |
N10 | PT | CP | H16 | 31.7° | 90.0° |
N10 | PT | C21 | CP | 152.9° | 90.0° |
N10 | PT | C21 | N2 | 134.0° | 90.0° |
N10 | PT | CP | N2 | 136.3° | 90.0° |
N10 | PT | N2 | H17 | 90.0° | 90.0° |
N10 | PT | N2 | H18 | 90.0° | 90.0° |
C7 | C8 | C9 | N10 | 0.1° | 90.0° |
C7 | C8 | C9 | H4 | 180.0° | 90.0° |
C7 | C8 | C9 | C9A | 179.8° | 90.0° |
N10 | C9 | C8 | C9A | 179.7° | 90.0° |
C9 | N10 | PT | C22 | 98.8° | 90.0° |
N10 | C9 | C9A | H1 | 89.9° | 90.0° |
N10 | C9 | C9A | H2 | 150.1° | 90.0° |
N10 | C9 | C9A | H3 | 30.1° | 90.0° |
N10 | C9 | C8 | H4 | 179.9° | 90.0° |
C9 | N10 | PT | C21 | 71.3° | 90.0° |
C9 | N10 | PT | CP | 106.6° | 90.0° |
C9 | N10 | PT | N2 | 127.5° | 90.0° |
C8 | C9 | C9A | H1 | 89.9° | 90.0° |
C8 | C9 | C9A | H2 | 30.2° | 90.0° |
C8 | C9 | C9A | H3 | 150.2° | 90.0° |
C9 | C8 | C7 | H5 | 179.9° | 90.0° |
C9 | C9A | H1 | H2 | 120.0° | 90.0° |
C9 | C9A | H1 | H3 | 120.0° | 90.0° |
C9 | C9A | H2 | H3 | 120.0° | 90.0° |
C9A | C9 | C8 | H4 | 0.2° | 90.0° |
C22 | PT | CP | H14 | 147.9° | 90.0° |
C22 | PT | CP | H15 | 27.9° | 90.0° |
C22 | PT | CP | H16 | 92.1° | 90.0° |
C22 | PT | CP | N2 | 12.5° | 90.0° |
C22 | PT | N2 | H17 | 90.0° | 90.0° |
C22 | PT | N2 | H18 | 90.0° | 90.0° |
H1 | C9A | H2 | H3 | 120.0° | 90.0° |
H4 | C8 | C7 | H5 | 0.1° | 90.0° |
H6 | C5 | C6 | H7 | 0.2° | 90.0° |
H8 | C2A | H9 | H10 | 120.0° | 90.0° |
H11 | C3 | C4 | H12 | 58.7° | 90.0° |
H11 | C3 | C4 | H13 | 58.6° | 90.0° |
H14 | CP | H15 | H16 | 120.0° | 90.0° |
H14 | CP | H15 | PT | 120.0° | 90.0° |
H14 | CP | H16 | PT | 120.0° | 90.0° |
H14 | CP | PT | C21 | 64.8° | 90.0° |
H14 | CP | PT | N2 | 135.3° | 90.0° |
H15 | CP | H16 | PT | 120.0° | 90.0° |
H15 | CP | PT | C21 | 55.2° | 90.0° |
H15 | CP | PT | N2 | 15.4° | 90.0° |
H16 | CP | PT | C21 | 175.2° | 90.0° |
H16 | CP | PT | N2 | 104.6° | 90.0° |
C21 | PT | CP | N2 | 70.6° | 90.0° |
C21 | PT | N2 | H17 | 90.0° | 90.0° |
C21 | PT | N2 | H18 | 90.0° | 90.0° |
CP | PT | N2 | H17 | 90.0° | 90.0° |
CP | PT | N2 | H18 | 90.0° | 90.0° |
PT | N2 | H17 | H18 | 90.0° | 90.0° |