6JT
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C21 | C20 | sing | 1.55Å | 1.34Å | |
C21 | C18 | sing | 1.54Å | 1.34Å | |
C20 | C19 | sing | 1.55Å | 1.33Å | |
C18 | C17 | sing | 1.54Å | 1.33Å | |
C19 | C17 | sing | 1.55Å | 1.34Å | |
C17 | C7 | sing | 1.53Å | 1.35Å | |
C7 | C6 | sing | 1.53Å | 1.56Å | |
C6 | C12 | sing | 1.51Å | 1.44Å | |
C6 | C5 | sing | 1.53Å | 1.53Å | |
O13 | N15 | sing | 1.21Å | 1.33Å | Aromatic |
O13 | C12 | sing | 1.34Å | 1.32Å | Aromatic |
N15 | C16 | doub | 1.30Å | 1.32Å | Aromatic |
C12 | N14 | doub | 1.31Å | 1.32Å | Aromatic |
O2 | N1 | sing | 1.42Å | 1.44Å | |
C16 | N14 | sing | 1.35Å | 1.34Å | Aromatic |
N1 | C3 | sing | 1.35Å | 1.36Å | |
C3 | C5 | sing | 1.51Å | 1.55Å | |
C3 | O4 | doub | 1.21Å | 1.23Å | |
N1 | H1 | sing | 0.97Å | 1.00Å | |
O2 | H2 | sing | 0.97Å | 0.95Å | |
C5 | H3 | sing | 1.09Å | 1.10Å | |
C5 | H4 | sing | 1.09Å | 1.10Å | |
C6 | H5 | sing | 1.09Å | 1.10Å | |
C7 | H6 | sing | 1.09Å | 1.10Å | |
C7 | H7 | sing | 1.09Å | 1.10Å | |
C18 | H9 | sing | 1.09Å | 1.10Å | |
C19 | H10 | sing | 1.09Å | 1.10Å | |
C20 | H11 | sing | 1.09Å | 1.10Å | |
C21 | H12 | sing | 1.09Å | 1.10Å | |
C21 | H13 | sing | 1.09Å | 1.10Å | |
C16 | C1 | sing | 1.51Å | 14.49Å | |
C1 | C2 | sing | 1.51Å | 0.00Å | |
C2 | C4 | sing | 1.47Å | 0.00Å | Aromatic |
C4 | C8 | doub | 1.40Å | 0.00Å | Aromatic |
C8 | O1 | sing | 1.35Å | 0.00Å | Aromatic |
O1 | C10 | sing | 1.34Å | 0.00Å | Aromatic |
C10 | C2 | doub | 1.34Å | 0.00Å | Aromatic |
C17 | H8 | sing | 1.09Å | 1.10Å | |
C18 | H14 | sing | 1.09Å | 1.10Å | |
C19 | H15 | sing | 1.09Å | 1.10Å | |
C20 | H16 | sing | 1.09Å | 1.10Å | |
C1 | H17 | sing | 1.09Å | 0.00Å | |
C1 | H18 | sing | 1.09Å | 0.00Å | |
C10 | H26 | sing | 1.08Å | 0.00Å | |
C8 | C9 | sing | 1.39Å | 0.00Å | Aromatic |
C9 | C11 | doub | 1.38Å | 0.00Å | Aromatic |
C11 | C13 | sing | 1.39Å | 0.00Å | Aromatic |
C13 | C14 | doub | 1.37Å | 0.00Å | Aromatic |
C14 | C4 | sing | 1.39Å | 0.00Å | Aromatic |
C9 | H19 | sing | 1.08Å | 0.00Å | |
C11 | H20 | sing | 1.08Å | 0.00Å | |
C13 | H21 | sing | 1.08Å | 0.00Å | |
C14 | H22 | sing | 1.08Å | 0.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C20 | C21 | C18 | 109.2° | 106.5° |
C21 | C20 | C19 | 107.3° | 104.2° |
C21 | C20 | H11 | 110.0° | 110.4° |
C20 | C21 | H12 | 109.5° | 110.0° |
C20 | C21 | H13 | 109.5° | 110.0° |
C21 | C20 | H16 | 110.0° | 110.7° |
C21 | C18 | C17 | 106.4° | 106.6° |
C21 | C18 | H9 | 110.2° | 110.0° |
C18 | C21 | H12 | 109.5° | 110.1° |
C18 | C21 | H13 | 109.5° | 110.1° |
C21 | C18 | H14 | 110.2° | 110.1° |
C20 | C19 | C17 | 108.2° | 102.8° |
C20 | C19 | H10 | 109.8° | 110.8° |
C19 | C20 | H11 | 110.0° | 110.5° |
C20 | C19 | H15 | 109.8° | 110.9° |
C19 | C20 | H16 | 110.0° | 110.5° |
C18 | C17 | C19 | 108.8° | 104.3° |
C18 | C17 | C7 | 123.8° | 110.5° |
C17 | C18 | H9 | 110.3° | 110.0° |
C18 | C17 | H8 | 90.4° | 110.5° |
C17 | C18 | H14 | 110.2° | 110.0° |
C19 | C17 | C7 | 127.4° | 110.5° |
C17 | C19 | H10 | 109.8° | 110.7° |
C19 | C17 | H8 | 90.4° | 110.5° |
C17 | C19 | H15 | 109.8° | 110.7° |
C17 | C7 | C6 | 117.0° | 109.5° |
C17 | C7 | H6 | 107.6° | 109.5° |
C17 | C7 | H7 | 107.6° | 109.5° |
C7 | C17 | H8 | 90.4° | 110.4° |
C7 | C6 | C12 | 109.8° | 109.5° |
C7 | C6 | C5 | 112.4° | 109.5° |
C7 | C6 | H5 | 111.9° | 109.5° |
C6 | C7 | H6 | 107.5° | 109.5° |
C6 | C7 | H7 | 107.5° | 109.5° |
C12 | C6 | C5 | 95.3° | 109.5° |
C6 | C12 | O13 | 130.3° | 126.5° |
C6 | C12 | N14 | 117.7° | 126.6° |
C12 | C6 | H5 | 114.0° | 109.4° |
C6 | C5 | C3 | 108.9° | 109.4° |
C6 | C5 | H3 | 109.6° | 109.5° |
C6 | C5 | H4 | 109.6° | 109.5° |
C5 | C6 | H5 | 112.4° | 109.5° |
N15 | O13 | C12 | 108.4° | 109.8° |
O13 | N15 | C16 | 107.3° | 110.3° |
O13 | C12 | N14 | 108.4° | 106.9° |
N15 | C16 | N14 | 108.6° | 107.4° |
N15 | C16 | C1 | 99.9° | 126.3° |
C12 | N14 | C16 | 107.2° | 105.6° |
O2 | N1 | C3 | 120.3° | 120.0° |
O2 | N1 | H1 | 119.9° | 120.1° |
N1 | O2 | H2 | 109.5° | 113.9° |
N14 | C16 | C1 | 57.5° | 126.3° |
N1 | C3 | C5 | 115.9° | 120.0° |
N1 | C3 | O4 | 123.2° | 120.0° |
C3 | N1 | H1 | 119.8° | 119.9° |
C5 | C3 | O4 | 120.9° | 120.0° |
C3 | C5 | H3 | 109.6° | 109.5° |
C3 | C5 | H4 | 109.6° | 109.5° |
H3 | C5 | H4 | 109.5° | 109.5° |
H6 | C7 | H7 | 109.4° | 109.4° |
H9 | C18 | H14 | 109.5° | 110.0° |
H10 | C19 | H15 | 109.5° | 110.7° |
H11 | C20 | H16 | 109.5° | 110.4° |
H12 | C21 | H13 | 109.4° | 110.1° |
C16 | C1 | C2 | 90.0° | 109.5° |
C16 | C1 | H17 | 90.0° | 109.5° |
C16 | C1 | H18 | 90.0° | 109.5° |
C1 | C2 | C4 | 90.0° | 126.9° |
C1 | C2 | C10 | 90.0° | 126.9° |
C2 | C1 | H17 | 90.0° | 109.4° |
C2 | C1 | H18 | 90.0° | 109.5° |
C2 | C4 | C8 | 90.0° | 105.5° |
C4 | C2 | C10 | 90.0° | 106.2° |
C2 | C4 | C14 | 90.0° | 134.3° |
C4 | C8 | O1 | 90.0° | 107.3° |
C4 | C8 | C9 | 90.0° | 119.2° |
C8 | C4 | C14 | 90.0° | 120.2° |
C8 | O1 | C10 | 90.0° | 110.9° |
O1 | C8 | C9 | 90.0° | 133.5° |
O1 | C10 | C2 | 90.0° | 110.2° |
O1 | C10 | H26 | 90.0° | 124.9° |
C2 | C10 | H26 | 90.0° | 124.9° |
H17 | C1 | H18 | 90.0° | 109.5° |
C8 | C9 | C11 | 90.0° | 119.9° |
C8 | C9 | H19 | 90.0° | 120.1° |
C9 | C11 | C13 | 90.0° | 120.7° |
C11 | C9 | H19 | 90.0° | 120.1° |
C9 | C11 | H20 | 90.0° | 119.7° |
C11 | C13 | C14 | 90.0° | 120.4° |
C13 | C11 | H20 | 90.0° | 119.6° |
C11 | C13 | H21 | 90.0° | 119.8° |
C13 | C14 | C4 | 90.0° | 119.7° |
C14 | C13 | H21 | 90.0° | 119.8° |
C13 | C14 | H22 | 90.0° | 120.1° |
C4 | C14 | H22 | 90.0° | 120.2° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C20 | C21 | C18 | H12 | 120.0° | 119.2° |
C20 | C21 | C18 | H13 | 120.0° | 119.2° |
C21 | C20 | C19 | H11 | 119.7° | 118.6° |
C21 | C20 | C19 | H16 | 119.7° | 118.9° |
C20 | C21 | C18 | C17 | 0.2° | 0.0° |
C21 | C20 | C19 | C17 | 0.2° | 37.8° |
C20 | C21 | C18 | H9 | 119.7° | 119.3° |
C21 | C20 | C19 | H10 | 119.7° | 156.1° |
C21 | C20 | H11 | H16 | 121.0° | 122.8° |
C20 | C21 | H12 | H13 | 120.1° | 121.4° |
C20 | C21 | C18 | H14 | 119.3° | 119.3° |
C21 | C20 | C19 | H15 | 119.9° | 80.5° |
C18 | C21 | C20 | C19 | 0.0° | 23.6° |
C21 | C18 | C17 | H9 | 119.5° | 119.3° |
C21 | C18 | C17 | H14 | 119.5° | 119.3° |
C21 | C18 | C17 | C19 | 0.3° | 23.5° |
C21 | C18 | C17 | C7 | 179.0° | 142.3° |
C21 | C18 | H9 | H14 | 121.4° | 121.4° |
C18 | C21 | C20 | H11 | 119.6° | 95.1° |
C18 | C21 | H12 | H13 | 120.1° | 121.5° |
C21 | C18 | C17 | H8 | 90.3° | 95.2° |
C18 | C21 | C20 | H16 | 119.7° | 142.4° |
C20 | C19 | C17 | C18 | 0.3° | 37.8° |
C20 | C19 | C17 | H10 | 119.8° | 118.3° |
C20 | C19 | C17 | H15 | 119.8° | 118.5° |
C20 | C19 | C17 | C7 | 178.9° | 156.6° |
C20 | C19 | H10 | H15 | 120.6° | 123.5° |
C19 | C20 | H11 | H16 | 121.0° | 122.5° |
C19 | C20 | C21 | H12 | 119.9° | 95.7° |
C19 | C20 | C21 | H13 | 120.0° | 142.9° |
C20 | C19 | C17 | H8 | 90.3° | 80.9° |
C18 | C17 | C19 | C7 | 178.6° | 118.8° |
C18 | C17 | C19 | H8 | 90.6° | 118.7° |
C18 | C17 | C7 | H8 | 90.8° | 122.5° |
C18 | C17 | C7 | C6 | 178.6° | 174.7° |
C18 | C17 | C7 | H6 | 57.5° | 65.3° |
C18 | C17 | C7 | H7 | 60.3° | 54.6° |
C17 | C18 | H9 | H14 | 121.4° | 121.4° |
C18 | C17 | C19 | H10 | 119.5° | 156.2° |
C17 | C18 | C21 | H12 | 119.8° | 119.2° |
C17 | C18 | C21 | H13 | 120.2° | 119.3° |
C18 | C17 | C19 | H15 | 120.1° | 80.7° |
C19 | C17 | C7 | H8 | 90.8° | 122.5° |
C19 | C17 | C7 | C6 | 3.0° | 70.4° |
C19 | C17 | C7 | H6 | 124.1° | 49.6° |
C19 | C17 | C7 | H7 | 118.1° | 169.5° |
C19 | C17 | C18 | H9 | 119.8° | 95.8° |
C17 | C19 | H10 | H15 | 120.6° | 123.2° |
C17 | C19 | C20 | H11 | 119.8° | 80.8° |
C19 | C17 | C18 | H14 | 119.2° | 142.9° |
C17 | C19 | C20 | H16 | 119.5° | 156.8° |
C17 | C7 | C6 | H6 | 121.1° | 120.0° |
C17 | C7 | C6 | H7 | 121.1° | 120.0° |
C17 | C7 | C6 | C12 | 78.1° | 65.3° |
C17 | C7 | C6 | C5 | 177.1° | 174.7° |
C17 | C7 | C6 | H5 | 49.5° | 54.7° |
C17 | C7 | H6 | H7 | 116.6° | 120.0° |
C7 | C17 | C18 | H9 | 61.5° | 23.0° |
C7 | C17 | C19 | H10 | 59.1° | 85.0° |
C7 | C17 | C18 | H14 | 59.5° | 98.4° |
C7 | C17 | C19 | H15 | 61.3° | 38.1° |
C7 | C6 | C12 | C5 | 116.2° | 120.1° |
C7 | C6 | C12 | H5 | 126.5° | 120.0° |
C7 | C6 | C5 | H5 | 127.4° | 120.0° |
C7 | C6 | C12 | O13 | 17.4° | 60.3° |
C7 | C6 | C12 | N14 | 138.6° | 119.9° |
C7 | C6 | C5 | C3 | 72.2° | 66.2° |
C7 | C6 | C5 | H3 | 167.9° | 53.7° |
C7 | C6 | C5 | H4 | 47.7° | 173.7° |
C6 | C7 | H6 | H7 | 116.5° | 120.0° |
C6 | C7 | C17 | H8 | 87.8° | 52.1° |
C12 | C6 | C5 | H5 | 118.6° | 119.9° |
C6 | C12 | O13 | N15 | 159.1° | 180.0° |
C6 | C12 | O13 | N14 | 157.6° | 179.8° |
C6 | C12 | N14 | C16 | 162.1° | 180.0° |
C12 | C6 | C5 | C3 | 173.8° | 173.7° |
C12 | C6 | C5 | H3 | 53.9° | 66.3° |
C12 | C6 | C5 | H4 | 66.3° | 53.7° |
C12 | C6 | C7 | H6 | 43.0° | 174.7° |
C12 | C6 | C7 | H7 | 160.8° | 54.7° |
C5 | C6 | C12 | O13 | 98.8° | 59.7° |
C5 | C6 | C12 | N14 | 105.3° | 120.0° |
C6 | C5 | C3 | N1 | 82.2° | 174.0° |
C6 | C5 | C3 | H3 | 119.9° | 120.0° |
C6 | C5 | C3 | H4 | 119.9° | 120.0° |
C6 | C5 | C3 | O4 | 96.7° | 6.0° |
C6 | C5 | H3 | H4 | 120.3° | 120.0° |
C5 | C6 | C7 | H6 | 61.8° | 54.7° |
C5 | C6 | C7 | H7 | 56.0° | 65.3° |
N15 | O13 | C12 | N14 | 1.4° | 0.2° |
O13 | N15 | C16 | N14 | 0.2° | 0.0° |
O13 | N15 | C16 | C1 | 58.7° | 180.0° |
C12 | O13 | N15 | C16 | 1.0° | 0.1° |
O13 | C12 | N14 | C16 | 1.3° | 0.2° |
O13 | C12 | C6 | H5 | 143.8° | 179.7° |
N15 | C16 | N14 | C12 | 0.6° | 0.2° |
N15 | C16 | N14 | C1 | 90.1° | 180.0° |
N15 | C16 | C1 | C2 | 90.0° | 90.0° |
N15 | C16 | C1 | H17 | 90.0° | 150.1° |
N15 | C16 | C1 | H18 | 90.0° | 30.0° |
N14 | C12 | C6 | H5 | 12.1° | 0.1° |
C12 | N14 | C16 | C1 | 90.7° | 179.9° |
O2 | N1 | C3 | H1 | 180.0° | 179.6° |
O2 | N1 | C3 | C5 | 178.3° | 179.7° |
O2 | N1 | C3 | O4 | 0.6° | 0.4° |
N14 | C16 | C1 | C2 | 90.0° | 90.0° |
N14 | C16 | C1 | H17 | 90.0° | 30.0° |
N14 | C16 | C1 | H18 | 90.0° | 150.0° |
N1 | C3 | C5 | O4 | 178.9° | 179.9° |
C3 | N1 | O2 | H2 | 0.2° | 180.0° |
N1 | C3 | C5 | H3 | 157.8° | 54.1° |
N1 | C3 | C5 | H4 | 37.7° | 66.0° |
C5 | C3 | N1 | H1 | 1.7° | 0.1° |
C3 | C5 | H3 | H4 | 120.2° | 120.1° |
C3 | C5 | C6 | H5 | 55.2° | 53.8° |
O4 | C3 | N1 | H1 | 179.4° | 180.0° |
O4 | C3 | C5 | H3 | 23.3° | 126.0° |
O4 | C3 | C5 | H4 | 143.4° | 114.0° |
H1 | N1 | O2 | H2 | 179.8° | 0.4° |
H3 | C5 | C6 | H5 | 64.7° | 173.8° |
H4 | C5 | C6 | H5 | 175.1° | 66.2° |
H5 | C6 | C7 | H6 | 170.6° | 65.3° |
H5 | C6 | C7 | H7 | 71.6° | 174.7° |
H6 | C7 | C17 | H8 | 33.3° | 172.1° |
H7 | C7 | C17 | H8 | 151.1° | 67.9° |
H9 | C18 | C21 | H12 | 0.2° | 0.1° |
H9 | C18 | C21 | H13 | 120.3° | 121.4° |
H9 | C18 | C17 | H8 | 29.2° | 145.5° |
H10 | C19 | C20 | H11 | 0.0° | 37.5° |
H10 | C19 | C17 | H8 | 149.9° | 37.5° |
H10 | C19 | C20 | H16 | 120.7° | 84.9° |
H11 | C20 | C21 | H12 | 120.4° | 145.7° |
H11 | C20 | C21 | H13 | 0.4° | 24.2° |
H11 | C20 | C19 | H15 | 120.4° | 160.9° |
H12 | C21 | C18 | H14 | 120.7° | 121.5° |
H12 | C21 | C20 | H16 | 0.3° | 23.1° |
H13 | C21 | C18 | H14 | 0.7° | 0.0° |
H13 | C21 | C20 | H16 | 120.3° | 98.4° |
C16 | C1 | C2 | H17 | 90.0° | 120.0° |
C16 | C1 | C2 | H18 | 90.0° | 120.0° |
C16 | C1 | C2 | C4 | 90.0° | 85.0° |
C16 | C1 | C2 | C10 | 90.0° | 95.3° |
C16 | C1 | H17 | H18 | 90.0° | 120.0° |
C1 | C2 | C4 | C10 | 90.0° | 179.7° |
C1 | C2 | C4 | C8 | 90.0° | 179.9° |
C1 | C2 | C10 | O1 | 90.0° | 179.9° |
C2 | C1 | H17 | H18 | 90.0° | 120.0° |
C1 | C2 | C10 | H26 | 90.0° | 0.2° |
C1 | C2 | C4 | C14 | 90.0° | 0.1° |
C2 | C4 | C8 | C14 | 90.0° | 180.0° |
C2 | C4 | C8 | O1 | 90.0° | 0.0° |
C4 | C2 | C10 | O1 | 90.0° | 0.3° |
C4 | C2 | C1 | H17 | 90.0° | 35.0° |
C4 | C2 | C1 | H18 | 90.0° | 155.0° |
C4 | C2 | C10 | H26 | 90.0° | 180.0° |
C2 | C4 | C8 | C9 | 90.0° | 180.0° |
C2 | C4 | C14 | C13 | 90.0° | 180.0° |
C2 | C4 | C14 | H22 | 90.0° | 0.0° |
C4 | C8 | O1 | C9 | 90.0° | 179.9° |
C4 | C8 | O1 | C10 | 90.0° | 0.2° |
C8 | C4 | C2 | C10 | 90.0° | 0.2° |
C4 | C8 | C9 | C11 | 90.0° | 0.0° |
C8 | C4 | C14 | C13 | 90.0° | 0.0° |
C4 | C8 | C9 | H19 | 90.0° | 180.0° |
C8 | C4 | C14 | H22 | 90.0° | 180.0° |
C8 | O1 | C10 | C2 | 90.0° | 0.4° |
C8 | O1 | C10 | H26 | 90.0° | 179.9° |
O1 | C8 | C9 | C11 | 90.0° | 180.0° |
O1 | C8 | C4 | C14 | 90.0° | 180.0° |
O1 | C8 | C9 | H19 | 90.0° | 0.1° |
O1 | C10 | C2 | H26 | 90.0° | 179.7° |
C10 | O1 | C8 | C9 | 90.0° | 179.8° |
C10 | C2 | C1 | H17 | 90.0° | 144.7° |
C10 | C2 | C1 | H18 | 90.0° | 24.7° |
C10 | C2 | C4 | C14 | 90.0° | 179.8° |
H8 | C17 | C18 | H14 | 150.2° | 24.2° |
H8 | C17 | C19 | H15 | 29.5° | 160.6° |
H15 | C19 | C20 | H16 | 0.3° | 38.4° |
C8 | C9 | C11 | H19 | 90.0° | 180.0° |
C8 | C9 | C11 | C13 | 90.0° | 0.1° |
C9 | C8 | C4 | C14 | 90.0° | 0.0° |
C8 | C9 | C11 | H20 | 90.0° | 180.0° |
C9 | C11 | C13 | H20 | 90.0° | 179.9° |
C9 | C11 | C13 | C14 | 90.0° | 0.1° |
C9 | C11 | C13 | H21 | 90.0° | 180.0° |
C11 | C13 | C14 | H21 | 90.0° | 179.9° |
C11 | C13 | C14 | C4 | 90.0° | 0.0° |
C13 | C11 | C9 | H19 | 90.0° | 180.0° |
C11 | C13 | C14 | H22 | 90.0° | 180.0° |
C13 | C14 | C4 | H22 | 90.0° | 180.0° |
C14 | C13 | C11 | H20 | 90.0° | 180.0° |
C4 | C14 | C13 | H21 | 90.0° | 179.9° |
H19 | C9 | C11 | H20 | 90.0° | 0.0° |
H20 | C11 | C13 | H21 | 90.0° | 0.1° |
H21 | C13 | C14 | H22 | 90.0° | 0.1° |