4TY
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O3 | C11 | doub | 1.21Å | 1.23Å | |
C8 | C7 | sing | 1.53Å | 1.51Å | |
O4 | N2 | sing | 1.42Å | 1.46Å | |
C11 | N2 | sing | 1.35Å | 1.34Å | |
C11 | C5 | sing | 1.51Å | 1.51Å | |
O1 | C7 | sing | 1.45Å | 1.41Å | |
O1 | C6 | sing | 1.35Å | 1.41Å | |
C7 | C10 | sing | 1.53Å | 1.51Å | |
C7 | C9 | sing | 1.53Å | 1.51Å | |
N1 | C5 | sing | 1.47Å | 1.42Å | |
N1 | C6 | sing | 1.35Å | 1.34Å | |
C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
C12 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
C5 | C4 | sing | 1.51Å | 1.51Å | |
C13 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
C6 | O2 | doub | 1.21Å | 1.23Å | |
C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
C1 | BR1 | sing | 1.89Å | 1.91Å | |
C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
C5 | H1 | sing | 1.09Å | 1.10Å | |
C8 | H2 | sing | 1.09Å | 1.10Å | |
C8 | H3 | sing | 1.09Å | 1.10Å | |
C8 | H4 | sing | 1.09Å | 1.10Å | |
C9 | H5 | sing | 1.09Å | 1.10Å | |
C9 | H6 | sing | 1.09Å | 1.10Å | |
C9 | H7 | sing | 1.09Å | 1.10Å | |
C10 | H8 | sing | 1.09Å | 1.10Å | |
C10 | H9 | sing | 1.09Å | 1.10Å | |
C10 | H10 | sing | 1.09Å | 1.10Å | |
C12 | H11 | sing | 1.08Å | 1.08Å | |
C13 | H12 | sing | 1.08Å | 1.08Å | |
N1 | H13 | sing | 0.97Å | 1.00Å | |
N2 | H14 | sing | 0.97Å | 1.00Å | |
C3 | H15 | sing | 1.08Å | 1.08Å | |
C2 | H16 | sing | 1.08Å | 1.08Å | |
O4 | H17 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O3 | C11 | N2 | 120.3° | 120.0° |
O3 | C11 | C5 | 120.3° | 120.0° |
C8 | C7 | O1 | 108.1° | 109.5° |
C8 | C7 | C10 | 109.0° | 109.4° |
C8 | C7 | C9 | 108.1° | 109.4° |
C7 | C8 | H2 | 109.5° | 109.5° |
C7 | C8 | H3 | 109.5° | 109.5° |
C7 | C8 | H4 | 109.5° | 109.4° |
O4 | N2 | C11 | 120.0° | 120.0° |
O4 | N2 | H14 | 120.0° | 120.1° |
N2 | O4 | H17 | 109.5° | 114.0° |
N2 | C11 | C5 | 119.4° | 120.0° |
C11 | N2 | H14 | 120.0° | 119.9° |
C11 | C5 | N1 | 109.2° | 109.5° |
C11 | C5 | C4 | 110.6° | 109.5° |
C11 | C5 | H1 | 108.4° | 109.5° |
C7 | O1 | C6 | 117.6° | 117.0° |
O1 | C7 | C10 | 110.4° | 109.5° |
O1 | C7 | C9 | 111.4° | 109.5° |
O1 | C6 | N1 | 118.2° | 120.0° |
O1 | C6 | O2 | 120.0° | 120.0° |
C10 | C7 | C9 | 109.8° | 109.5° |
C7 | C10 | H8 | 109.5° | 109.5° |
C7 | C10 | H9 | 109.5° | 109.5° |
C7 | C10 | H10 | 109.5° | 109.4° |
C7 | C9 | H5 | 109.5° | 109.4° |
C7 | C9 | H6 | 109.5° | 109.5° |
C7 | C9 | H7 | 109.5° | 109.5° |
C5 | N1 | C6 | 118.4° | 120.0° |
N1 | C5 | C4 | 110.8° | 109.4° |
N1 | C5 | H1 | 109.6° | 109.4° |
C5 | N1 | H13 | 120.8° | 120.0° |
N1 | C6 | O2 | 117.8° | 120.0° |
C6 | N1 | H13 | 120.8° | 120.0° |
C13 | C12 | C4 | 119.9° | 120.0° |
C12 | C13 | C1 | 119.9° | 120.0° |
C13 | C12 | H11 | 120.1° | 120.0° |
C12 | C13 | H12 | 120.0° | 120.0° |
C12 | C4 | C5 | 119.8° | 120.0° |
C12 | C4 | C3 | 120.2° | 120.0° |
C4 | C12 | H11 | 120.1° | 120.0° |
C5 | C4 | C3 | 120.0° | 120.0° |
C4 | C5 | H1 | 108.3° | 109.5° |
C13 | C1 | BR1 | 119.4° | 120.0° |
C13 | C1 | C2 | 120.4° | 120.0° |
C1 | C13 | H12 | 120.1° | 120.0° |
C4 | C3 | C2 | 120.0° | 120.0° |
C4 | C3 | H15 | 120.0° | 120.1° |
BR1 | C1 | C2 | 120.3° | 120.0° |
C1 | C2 | C3 | 119.6° | 120.0° |
C1 | C2 | H16 | 120.2° | 120.0° |
C2 | C3 | H15 | 120.0° | 119.9° |
C3 | C2 | H16 | 120.2° | 120.0° |
H2 | C8 | H3 | 109.5° | 109.5° |
H2 | C8 | H4 | 109.5° | 109.5° |
H3 | C8 | H4 | 109.4° | 109.4° |
H5 | C9 | H6 | 109.5° | 109.4° |
H5 | C9 | H7 | 109.5° | 109.4° |
H6 | C9 | H7 | 109.5° | 109.5° |
H8 | C10 | H9 | 109.5° | 109.5° |
H8 | C10 | H10 | 109.5° | 109.4° |
H9 | C10 | H10 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O3 | C11 | N2 | O4 | 0.2° | 0.1° |
O3 | C11 | N2 | C5 | 179.6° | 179.9° |
O3 | C11 | C5 | N1 | 45.9° | 0.0° |
O3 | C11 | C5 | C4 | 76.1° | 120.0° |
O3 | C11 | C5 | H1 | 165.3° | 119.9° |
O3 | C11 | N2 | H14 | 179.8° | 180.0° |
C8 | C7 | O1 | C10 | 119.0° | 120.0° |
C8 | C7 | O1 | C9 | 118.6° | 119.9° |
C8 | C7 | O1 | C6 | 160.4° | 60.1° |
C8 | C7 | C10 | C9 | 118.2° | 119.9° |
C7 | C8 | H2 | H3 | 120.0° | 120.0° |
C7 | C8 | H2 | H4 | 120.0° | 120.0° |
C7 | C8 | H3 | H4 | 120.0° | 119.9° |
C8 | C7 | C9 | H5 | 180.0° | 180.0° |
C8 | C7 | C9 | H6 | 60.0° | 60.1° |
C8 | C7 | C9 | H7 | 60.0° | 60.0° |
C8 | C7 | C10 | H8 | 180.0° | 60.0° |
C8 | C7 | C10 | H9 | 60.0° | 60.0° |
C8 | C7 | C10 | H10 | 60.0° | 179.9° |
O4 | N2 | C11 | H14 | 180.0° | 179.9° |
O4 | N2 | C11 | C5 | 179.8° | 180.0° |
N2 | C11 | C5 | N1 | 133.7° | 180.0° |
N2 | C11 | C5 | C4 | 104.3° | 60.1° |
N2 | C11 | C5 | H1 | 14.3° | 60.0° |
C11 | N2 | O4 | H17 | 0.1° | 180.0° |
C11 | C5 | N1 | C4 | 122.0° | 120.0° |
C11 | C5 | N1 | H1 | 118.6° | 120.0° |
C11 | C5 | N1 | C6 | 103.3° | 85.0° |
C11 | C5 | C4 | C12 | 102.2° | 80.2° |
C11 | C5 | C4 | H1 | 118.6° | 120.1° |
C11 | C5 | C4 | C3 | 78.0° | 100.0° |
C11 | C5 | N1 | H13 | 76.6° | 94.9° |
C5 | C11 | N2 | H14 | 0.2° | 0.1° |
O1 | C7 | C10 | C9 | 123.2° | 120.1° |
C7 | O1 | C6 | N1 | 146.6° | 180.0° |
C7 | O1 | C6 | O2 | 56.2° | 0.1° |
O1 | C7 | C8 | H2 | 180.0° | 180.0° |
O1 | C7 | C8 | H3 | 60.0° | 59.9° |
O1 | C7 | C8 | H4 | 60.0° | 60.0° |
O1 | C7 | C9 | H5 | 61.4° | 60.0° |
O1 | C7 | C9 | H6 | 178.6° | 59.9° |
O1 | C7 | C9 | H7 | 58.6° | 180.0° |
O1 | C7 | C10 | H8 | 61.5° | 180.0° |
O1 | C7 | C10 | H9 | 58.5° | 60.0° |
O1 | C7 | C10 | H10 | 178.5° | 60.1° |
C6 | O1 | C7 | C10 | 41.3° | 59.9° |
C6 | O1 | C7 | C9 | 81.0° | 180.0° |
O1 | C6 | N1 | C5 | 129.0° | 179.9° |
O1 | C6 | N1 | O2 | 157.8° | 180.0° |
O1 | C6 | N1 | H13 | 50.9° | 0.0° |
C10 | C7 | C8 | H2 | 60.0° | 60.0° |
C10 | C7 | C8 | H3 | 60.0° | 179.9° |
C10 | C7 | C8 | H4 | 179.9° | 60.0° |
C10 | C7 | C9 | H5 | 61.2° | 60.0° |
C10 | C7 | C9 | H6 | 58.8° | 180.0° |
C10 | C7 | C9 | H7 | 178.8° | 59.9° |
C7 | C10 | H8 | H9 | 120.0° | 120.1° |
C7 | C10 | H8 | H10 | 120.0° | 119.9° |
C7 | C10 | H9 | H10 | 120.0° | 120.0° |
C9 | C7 | C8 | H2 | 59.3° | 60.0° |
C9 | C7 | C8 | H3 | 179.3° | 60.0° |
C9 | C7 | C8 | H4 | 60.7° | 180.0° |
C7 | C9 | H5 | H6 | 120.0° | 120.0° |
C7 | C9 | H5 | H7 | 120.0° | 120.0° |
C7 | C9 | H6 | H7 | 120.0° | 120.1° |
C9 | C7 | C10 | H8 | 61.8° | 59.9° |
C9 | C7 | C10 | H9 | 178.2° | 179.9° |
C9 | C7 | C10 | H10 | 58.2° | 60.0° |
C5 | N1 | C6 | H13 | 180.0° | 179.9° |
N1 | C5 | C4 | C12 | 18.9° | 39.8° |
N1 | C5 | C4 | H1 | 120.2° | 119.9° |
C5 | N1 | C6 | O2 | 28.8° | 0.0° |
N1 | C5 | C4 | C3 | 160.8° | 140.0° |
C6 | N1 | C5 | C4 | 134.7° | 155.0° |
C6 | N1 | C5 | H1 | 15.2° | 35.0° |
C13 | C12 | C4 | H11 | 180.0° | 180.0° |
C13 | C12 | C4 | C5 | 179.9° | 179.7° |
C12 | C13 | C1 | H12 | 180.0° | 179.9° |
C13 | C12 | C4 | C3 | 0.1° | 0.0° |
C12 | C13 | C1 | BR1 | 180.0° | 180.0° |
C12 | C13 | C1 | C2 | 0.1° | 0.2° |
C12 | C4 | C5 | C3 | 179.8° | 179.8° |
C4 | C12 | C13 | C1 | 0.0° | 0.0° |
C12 | C4 | C3 | C2 | 0.1° | 0.2° |
C12 | C4 | C5 | H1 | 139.2° | 159.7° |
C4 | C12 | C13 | H12 | 180.0° | 179.9° |
C12 | C4 | C3 | H15 | 179.9° | 179.7° |
C5 | C4 | C3 | C2 | 179.9° | 180.0° |
C5 | C4 | C12 | H11 | 0.2° | 0.3° |
C4 | C5 | N1 | H13 | 45.3° | 25.1° |
C5 | C4 | C3 | H15 | 0.1° | 0.1° |
C13 | C1 | BR1 | C2 | 179.9° | 179.8° |
C13 | C1 | C2 | C3 | 0.1° | 0.5° |
C1 | C13 | C12 | H11 | 180.0° | 180.0° |
C13 | C1 | C2 | H16 | 179.9° | 180.0° |
O2 | C6 | N1 | H13 | 151.3° | 179.9° |
C4 | C3 | C2 | C1 | 0.0° | 0.5° |
C4 | C3 | C2 | H15 | 180.0° | 179.9° |
C3 | C4 | C5 | H1 | 40.6° | 20.1° |
C3 | C4 | C12 | H11 | 179.9° | 180.0° |
C4 | C3 | C2 | H16 | 180.0° | 180.0° |
BR1 | C1 | C2 | C3 | 179.9° | 179.8° |
BR1 | C1 | C13 | H12 | 0.1° | 0.1° |
BR1 | C1 | C2 | H16 | 0.1° | 0.3° |
C1 | C2 | C3 | H16 | 180.0° | 179.5° |
C2 | C1 | C13 | H12 | 179.9° | 179.7° |
C1 | C2 | C3 | H15 | 180.0° | 179.5° |
H1 | C5 | N1 | H13 | 164.8° | 145.0° |
H2 | C8 | H3 | H4 | 120.0° | 120.0° |
H5 | C9 | H6 | H7 | 120.0° | 120.0° |
H8 | C10 | H9 | H10 | 120.0° | 119.9° |
H11 | C12 | C13 | H12 | 0.0° | 0.1° |
H14 | N2 | O4 | H17 | 179.9° | 0.0° |
H15 | C3 | C2 | H16 | 0.0° | 0.0° |