R8T
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O4 | C7 | doub | 1.21Å | 1.27Å | |
O3 | C7 | sing | 1.34Å | 1.27Å | |
C7 | C6 | sing | 1.51Å | 1.49Å | |
C6 | C5 | sing | 1.53Å | 1.47Å | |
C6 | C8 | sing | 1.53Å | 1.37Å | |
C5 | C4 | sing | 1.53Å | 1.51Å | |
C8 | C9 | sing | 1.53Å | 1.50Å | |
C4 | O2 | sing | 1.43Å | 1.44Å | |
C4 | C3 | sing | 1.53Å | 1.53Å | |
O6 | C11 | sing | 1.43Å | 1.42Å | |
C9 | C3 | sing | 1.53Å | 1.54Å | |
C9 | C10 | sing | 1.53Å | 1.56Å | |
C11 | C10 | sing | 1.53Å | 1.51Å | |
C11 | C12 | sing | 1.53Å | 1.54Å | |
C3 | N1 | sing | 1.46Å | 1.46Å | |
C10 | O5 | sing | 1.43Å | 1.43Å | |
C12 | O7 | sing | 1.43Å | 1.40Å | |
N1 | C2 | sing | 1.35Å | 1.34Å | |
C2 | O1 | doub | 1.21Å | 1.25Å | |
C2 | C1 | sing | 1.51Å | 1.49Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C1 | H2 | sing | 1.09Å | 1.10Å | |
C1 | H3 | sing | 1.09Å | 1.10Å | |
N1 | H4 | sing | 0.97Å | 1.00Å | |
C3 | H5 | sing | 1.09Å | 1.10Å | |
C4 | H6 | sing | 1.09Å | 1.10Å | |
O2 | H7 | sing | 0.97Å | 0.95Å | |
C5 | H8 | sing | 1.09Å | 1.10Å | |
C5 | H19 | sing | 1.09Å | 1.10Å | |
C6 | H20 | sing | 1.09Å | 1.10Å | |
O3 | H21 | sing | 0.97Å | 0.95Å | |
C8 | H9 | sing | 1.09Å | 1.10Å | |
C8 | H10 | sing | 1.09Å | 1.10Å | |
C9 | H11 | sing | 1.09Å | 1.10Å | |
C10 | H12 | sing | 1.09Å | 1.10Å | |
O5 | H13 | sing | 0.97Å | 0.95Å | |
C11 | H14 | sing | 1.09Å | 1.10Å | |
O6 | H15 | sing | 0.97Å | 0.95Å | |
C12 | H16 | sing | 1.09Å | 1.10Å | |
C12 | H17 | sing | 1.09Å | 1.10Å | |
O7 | H18 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O4 | C7 | O3 | 122.3° | 120.0° |
O4 | C7 | C6 | 118.0° | 120.0° |
O3 | C7 | C6 | 119.7° | 120.0° |
C7 | O3 | H21 | 109.5° | 117.0° |
C7 | C6 | C5 | 120.5° | 109.5° |
C7 | C6 | C8 | 117.6° | 109.5° |
C7 | C6 | H20 | 91.1° | 109.5° |
C5 | C6 | C8 | 121.8° | 109.4° |
C6 | C5 | C4 | 114.9° | 109.5° |
C6 | C5 | H8 | 108.1° | 109.5° |
C6 | C5 | H19 | 108.1° | 109.5° |
C5 | C6 | H20 | 91.1° | 109.5° |
C6 | C8 | C9 | 122.8° | 109.5° |
C8 | C6 | H20 | 91.2° | 109.4° |
C6 | C8 | H9 | 106.1° | 109.5° |
C6 | C8 | H10 | 106.1° | 109.5° |
C5 | C4 | O2 | 110.3° | 109.5° |
C5 | C4 | C3 | 109.4° | 109.5° |
C5 | C4 | H6 | 108.6° | 109.5° |
C4 | C5 | H8 | 108.1° | 109.5° |
C4 | C5 | H19 | 108.1° | 109.5° |
C8 | C9 | C3 | 111.0° | 109.5° |
C8 | C9 | C10 | 111.2° | 109.5° |
C9 | C8 | H9 | 106.0° | 109.5° |
C9 | C8 | H10 | 106.0° | 109.5° |
C8 | C9 | H11 | 108.1° | 109.5° |
O2 | C4 | C3 | 110.5° | 109.5° |
O2 | C4 | H6 | 109.6° | 109.5° |
C4 | O2 | H7 | 109.5° | 114.0° |
C4 | C3 | C9 | 109.0° | 109.5° |
C4 | C3 | N1 | 109.7° | 109.5° |
C4 | C3 | H5 | 108.5° | 109.4° |
C3 | C4 | H6 | 108.4° | 109.4° |
O6 | C11 | C10 | 110.3° | 109.5° |
O6 | C11 | C12 | 111.6° | 109.5° |
O6 | C11 | H14 | 108.4° | 109.5° |
C11 | O6 | H15 | 109.5° | 114.0° |
C3 | C9 | C10 | 111.3° | 109.5° |
C9 | C3 | N1 | 111.6° | 109.5° |
C9 | C3 | H5 | 108.4° | 109.4° |
C3 | C9 | H11 | 107.6° | 109.4° |
C9 | C10 | C11 | 112.4° | 109.5° |
C9 | C10 | O5 | 112.5° | 109.5° |
C10 | C9 | H11 | 107.4° | 109.5° |
C9 | C10 | H12 | 107.1° | 109.5° |
C10 | C11 | C12 | 112.3° | 109.5° |
C11 | C10 | O5 | 108.3° | 109.5° |
C11 | C10 | H12 | 107.6° | 109.4° |
C10 | C11 | H14 | 107.2° | 109.5° |
C11 | C12 | O7 | 111.5° | 109.5° |
C12 | C11 | H14 | 106.9° | 109.4° |
C11 | C12 | H16 | 109.0° | 109.5° |
C11 | C12 | H17 | 109.0° | 109.4° |
C3 | N1 | C2 | 123.7° | 120.0° |
C3 | N1 | H4 | 118.2° | 120.0° |
N1 | C3 | H5 | 109.5° | 109.5° |
O5 | C10 | H12 | 108.7° | 109.5° |
C10 | O5 | H13 | 109.5° | 114.0° |
O7 | C12 | H16 | 109.0° | 109.5° |
O7 | C12 | H17 | 108.9° | 109.4° |
C12 | O7 | H18 | 109.5° | 114.0° |
N1 | C2 | O1 | 121.5° | 120.0° |
N1 | C2 | C1 | 116.6° | 120.0° |
C2 | N1 | H4 | 118.2° | 120.0° |
O1 | C2 | C1 | 121.9° | 120.0° |
C2 | C1 | H1 | 109.5° | 109.4° |
C2 | C1 | H2 | 109.5° | 109.5° |
C2 | C1 | H3 | 109.5° | 109.4° |
H1 | C1 | H2 | 109.4° | 109.5° |
H1 | C1 | H3 | 109.5° | 109.5° |
H2 | C1 | H3 | 109.4° | 109.5° |
H8 | C5 | H19 | 109.4° | 109.5° |
H9 | C8 | H10 | 109.5° | 109.4° |
H16 | C12 | H17 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O4 | C7 | O3 | C6 | 178.8° | 179.9° |
O4 | C7 | C6 | C5 | 7.0° | 119.9° |
O4 | C7 | C6 | C8 | 176.8° | 0.0° |
O4 | C7 | C6 | H20 | 84.9° | 120.0° |
O4 | C7 | O3 | H21 | 0.0° | 0.1° |
O3 | C7 | C6 | C5 | 174.2° | 60.0° |
O3 | C7 | C6 | C8 | 2.1° | 179.9° |
O3 | C7 | C6 | H20 | 93.9° | 60.1° |
C7 | C6 | C5 | C8 | 176.1° | 120.0° |
C7 | C6 | C5 | H20 | 91.9° | 120.0° |
C7 | C6 | C8 | H20 | 91.8° | 120.0° |
C7 | C6 | C5 | C4 | 162.5° | 60.0° |
C7 | C6 | C8 | C9 | 175.2° | 60.0° |
C7 | C6 | C5 | H8 | 76.7° | 60.0° |
C7 | C6 | C5 | H19 | 41.7° | 180.0° |
C6 | C7 | O3 | H21 | 178.8° | 180.0° |
C7 | C6 | C8 | H9 | 53.4° | 60.0° |
C7 | C6 | C8 | H10 | 63.0° | 179.9° |
C5 | C6 | C8 | H20 | 92.0° | 120.0° |
C6 | C5 | C4 | H8 | 120.8° | 120.0° |
C6 | C5 | C4 | H19 | 120.8° | 120.0° |
C5 | C6 | C8 | C9 | 1.0° | 60.0° |
C6 | C5 | C4 | O2 | 166.4° | 180.0° |
C6 | C5 | C4 | C3 | 44.6° | 60.0° |
C6 | C5 | C4 | H6 | 73.5° | 60.0° |
C6 | C5 | H8 | H19 | 117.5° | 120.0° |
C5 | C6 | C8 | H9 | 122.8° | 180.0° |
C5 | C6 | C8 | H10 | 120.9° | 60.0° |
C8 | C6 | C5 | C4 | 13.6° | 60.0° |
C6 | C8 | C9 | H9 | 121.8° | 120.0° |
C6 | C8 | C9 | H10 | 121.8° | 120.0° |
C6 | C8 | C9 | C3 | 20.1° | 60.0° |
C6 | C8 | C9 | C10 | 144.7° | 180.0° |
C8 | C6 | C5 | H8 | 107.2° | 180.0° |
C8 | C6 | C5 | H19 | 134.4° | 60.0° |
C6 | C8 | H9 | H10 | 114.0° | 119.9° |
C6 | C8 | C9 | H11 | 97.7° | 60.0° |
C5 | C4 | O2 | C3 | 121.1° | 120.0° |
C5 | C4 | O2 | H6 | 119.6° | 120.0° |
C5 | C4 | C3 | H6 | 118.3° | 120.0° |
C5 | C4 | C3 | C9 | 63.4° | 60.0° |
C5 | C4 | C3 | N1 | 174.1° | 180.0° |
C5 | C4 | C3 | H5 | 54.5° | 60.0° |
C5 | C4 | O2 | H7 | 180.0° | 60.0° |
C4 | C5 | H8 | H19 | 117.5° | 120.0° |
C4 | C5 | C6 | H20 | 105.7° | 180.0° |
C8 | C9 | C3 | C4 | 50.5° | 60.0° |
C8 | C9 | C3 | C10 | 124.4° | 120.0° |
C8 | C9 | C3 | H11 | 118.1° | 120.0° |
C8 | C9 | C10 | H11 | 118.0° | 120.0° |
C8 | C9 | C10 | C11 | 52.4° | 60.0° |
C8 | C9 | C3 | N1 | 171.8° | 180.0° |
C8 | C9 | C10 | O5 | 70.3° | 60.0° |
C8 | C9 | C3 | H5 | 67.5° | 60.0° |
C9 | C8 | C6 | H20 | 93.0° | 180.0° |
C9 | C8 | H9 | H10 | 114.0° | 120.0° |
C8 | C9 | C10 | H12 | 170.4° | 180.0° |
O2 | C4 | C3 | H6 | 120.1° | 120.0° |
O2 | C4 | C3 | C9 | 175.0° | 180.0° |
O2 | C4 | C3 | N1 | 52.5° | 60.0° |
O2 | C4 | C3 | H5 | 67.1° | 60.0° |
O2 | C4 | C5 | H8 | 45.5° | 60.0° |
O2 | C4 | C5 | H19 | 72.8° | 60.0° |
C4 | C3 | C9 | N1 | 121.3° | 120.0° |
C4 | C3 | C9 | H5 | 117.9° | 120.0° |
C4 | C3 | C9 | C10 | 174.9° | 180.0° |
C4 | C3 | N1 | H5 | 119.0° | 120.0° |
C4 | C3 | N1 | C2 | 140.7° | 85.0° |
C4 | C3 | N1 | H4 | 39.3° | 95.1° |
C3 | C4 | O2 | H7 | 58.9° | 180.0° |
C3 | C4 | C5 | H8 | 76.2° | 180.0° |
C3 | C4 | C5 | H19 | 165.4° | 60.0° |
C4 | C3 | C9 | H11 | 67.7° | 60.0° |
O6 | C11 | C10 | C9 | 49.2° | 60.0° |
O6 | C11 | C10 | C12 | 125.1° | 120.0° |
O6 | C11 | C10 | H14 | 117.8° | 120.0° |
O6 | C11 | C12 | H14 | 118.3° | 120.0° |
O6 | C11 | C10 | O5 | 174.2° | 180.0° |
O6 | C11 | C12 | O7 | 61.7° | 65.0° |
O6 | C11 | C10 | H12 | 68.4° | 60.0° |
O6 | C11 | C12 | H16 | 58.6° | 175.0° |
O6 | C11 | C12 | H17 | 178.0° | 55.0° |
C3 | C9 | C10 | H11 | 117.6° | 120.0° |
C3 | C9 | C10 | C11 | 176.8° | 180.0° |
C9 | C3 | N1 | H5 | 120.1° | 120.0° |
C3 | C9 | C10 | O5 | 54.1° | 60.0° |
C9 | C3 | N1 | C2 | 98.4° | 154.9° |
C9 | C3 | N1 | H4 | 81.6° | 25.0° |
C9 | C3 | C4 | H6 | 54.9° | 60.0° |
C3 | C9 | C8 | H9 | 142.0° | 180.0° |
C3 | C9 | C8 | H10 | 101.7° | 60.0° |
C3 | C9 | C10 | H12 | 65.2° | 60.0° |
C9 | C10 | C11 | O5 | 125.0° | 120.0° |
C9 | C10 | C11 | H12 | 117.7° | 120.0° |
C9 | C10 | C11 | C12 | 174.4° | NaN° |
C10 | C9 | C3 | N1 | 63.8° | 60.0° |
C9 | C10 | O5 | H12 | 118.4° | 120.0° |
C10 | C9 | C3 | H5 | 57.0° | 60.0° |
C10 | C9 | C8 | H9 | 93.5° | 60.0° |
C10 | C9 | C8 | H10 | 22.8° | 60.0° |
C9 | C10 | O5 | H13 | 79.0° | 60.1° |
C9 | C10 | C11 | H14 | 68.5° | 60.0° |
C10 | C11 | C12 | H14 | 117.3° | 120.0° |
C11 | C10 | O5 | H12 | 116.7° | 120.0° |
C10 | C11 | C12 | O7 | 62.7° | 175.0° |
C11 | C10 | C9 | H11 | 65.6° | 60.0° |
C11 | C10 | O5 | H13 | 156.1° | 60.0° |
C10 | C11 | O6 | H15 | 180.0° | 60.0° |
C10 | C11 | C12 | H16 | 177.0° | 55.0° |
C10 | C11 | C12 | H17 | 57.6° | 65.1° |
C12 | C11 | C10 | O5 | 60.6° | 60.0° |
C11 | C12 | O7 | H16 | 120.3° | 120.1° |
C11 | C12 | O7 | H17 | 120.3° | 120.0° |
C12 | C11 | C10 | H12 | 56.7° | 60.0° |
C12 | C11 | O6 | H15 | 54.5° | 60.0° |
C11 | C12 | H16 | H17 | 119.1° | 120.0° |
C11 | C12 | O7 | H18 | 180.0° | 180.0° |
C3 | N1 | C2 | H4 | 180.0° | 179.9° |
C3 | N1 | C2 | O1 | 7.2° | 0.1° |
C3 | N1 | C2 | C1 | 172.3° | 180.0° |
N1 | C3 | C4 | H6 | 67.6° | 60.0° |
N1 | C3 | C9 | H11 | 53.6° | 60.0° |
O5 | C10 | C9 | H11 | 171.7° | 180.0° |
O5 | C10 | C11 | H14 | 56.5° | 60.0° |
O7 | C12 | C11 | H14 | 180.0° | 55.0° |
O7 | C12 | H16 | H17 | 119.1° | 119.9° |
N1 | C2 | O1 | C1 | 179.4° | 179.9° |
N1 | C2 | C1 | H1 | 179.4° | 179.9° |
N1 | C2 | C1 | H2 | 59.5° | 59.9° |
N1 | C2 | C1 | H3 | 60.5° | 60.1° |
C2 | N1 | C3 | H5 | 21.7° | 35.0° |
O1 | C2 | C1 | H1 | 0.0° | 0.1° |
O1 | C2 | C1 | H2 | 120.0° | 119.9° |
O1 | C2 | C1 | H3 | 120.0° | 120.0° |
O1 | C2 | N1 | H4 | 172.8° | 180.0° |
C2 | C1 | H1 | H2 | 120.0° | 120.0° |
C2 | C1 | H1 | H3 | 120.0° | 119.9° |
C2 | C1 | H2 | H3 | 120.0° | 120.0° |
C1 | C2 | N1 | H4 | 7.7° | 0.1° |
H1 | C1 | H2 | H3 | 120.0° | 120.0° |
H4 | N1 | C3 | H5 | 158.3° | 144.9° |
H5 | C3 | C4 | H6 | 172.8° | 180.0° |
H5 | C3 | C9 | H11 | 174.4° | NaN° |
H6 | C4 | O2 | H7 | 60.4° | 60.0° |
H6 | C4 | C5 | H8 | 165.6° | 60.0° |
H6 | C4 | C5 | H19 | 47.3° | 180.0° |
H8 | C5 | C6 | H20 | 15.2° | 60.1° |
H19 | C5 | C6 | H20 | 133.6° | 60.0° |
H20 | C6 | C8 | H9 | 145.2° | 60.0° |
H20 | C6 | C8 | H10 | 28.9° | 59.9° |
H9 | C8 | C9 | H11 | 24.1° | 60.0° |
H10 | C8 | C9 | H11 | 140.4° | 180.0° |
H11 | C9 | C10 | H12 | 52.3° | 60.0° |
H12 | C10 | O5 | H13 | 39.4° | 179.9° |
H12 | C10 | C11 | H14 | 173.8° | 180.0° |
H14 | C11 | O6 | H15 | 62.9° | 180.0° |
H14 | C11 | C12 | H16 | 59.7° | 65.0° |
H14 | C11 | C12 | H17 | 59.7° | 174.9° |
H16 | C12 | O7 | H18 | 59.7° | 59.9° |
H17 | C12 | O7 | H18 | 59.7° | 60.1° |