PRD_000695
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | O1 | doub | 1.21Å | 1.25Å | |
C1 | O2 | sing | 1.34Å | 1.25Å | |
C1 | C2 | sing | 1.51Å | 1.51Å | |
O2 | H1 | sing | 0.97Å | 0.95Å | |
C2 | C3 | sing | 1.53Å | 1.52Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C2 | H3 | sing | 1.09Å | 1.10Å | |
C3 | C4 | sing | 1.51Å | 1.52Å | |
C3 | H4 | sing | 1.09Å | 1.10Å | |
C3 | H5 | sing | 1.09Å | 1.10Å | |
C4 | O3 | doub | 1.21Å | 1.23Å | |
N1 | C5 | sing | 1.46Å | 1.45Å | |
N1 | H6 | sing | 0.97Å | 1.00Å | |
C5 | C6 | sing | 1.51Å | 1.52Å | |
C5 | H7 | sing | 1.09Å | 1.10Å | |
C5 | H8 | sing | 1.09Å | 1.10Å | |
C6 | O4 | doub | 1.21Å | 1.24Å | |
N2 | C7 | sing | 1.47Å | 1.46Å | |
N2 | C11 | sing | 1.47Å | 1.47Å | |
C7 | C8 | sing | 1.51Å | 1.53Å | |
C7 | C9 | sing | 1.54Å | 1.53Å | |
C7 | H9 | sing | 1.09Å | 1.10Å | |
C8 | O5 | doub | 1.21Å | 1.25Å | |
C8 | O6 | sing | 1.34Å | 1.25Å | |
C9 | C10 | sing | 1.55Å | 1.49Å | |
C9 | H10 | sing | 1.09Å | 1.10Å | |
C9 | H11 | sing | 1.09Å | 1.10Å | |
C10 | C11 | sing | 1.55Å | 1.53Å | |
C10 | H12 | sing | 1.09Å | 1.10Å | |
C10 | H13 | sing | 1.09Å | 1.10Å | |
C11 | H14 | sing | 1.09Å | 1.10Å | |
C11 | H15 | sing | 1.09Å | 1.10Å | |
O6 | H16 | sing | 0.97Å | 0.95Å | |
C4 | N1 | sing | 1.35Å | 1.33Å | |
C6 | N2 | sing | 1.35Å | 1.34Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | C1 | O2 | 123.1° | 120.0° |
O1 | C1 | C2 | 118.3° | 120.1° |
O2 | C1 | C2 | 118.6° | 120.0° |
C1 | O2 | H1 | 109.5° | 117.0° |
C1 | C2 | C3 | 112.6° | 109.4° |
C1 | C2 | H2 | 108.7° | 109.5° |
C1 | C2 | H3 | 108.7° | 109.5° |
C3 | C2 | H2 | 108.7° | 109.5° |
C3 | C2 | H3 | 108.7° | 109.5° |
C2 | C3 | C4 | 112.5° | 109.5° |
C2 | C3 | H4 | 108.7° | 109.5° |
C2 | C3 | H5 | 108.7° | 109.5° |
H2 | C2 | H3 | 109.5° | 109.4° |
C4 | C3 | H4 | 108.7° | 109.5° |
C4 | C3 | H5 | 108.7° | 109.4° |
C3 | C4 | O3 | 121.0° | 120.0° |
C3 | C4 | N1 | 116.3° | 120.0° |
H4 | C3 | H5 | 109.5° | 109.5° |
O3 | C4 | N1 | 122.7° | 120.0° |
C5 | N1 | H6 | 120.0° | 120.0° |
N1 | C5 | C6 | 110.5° | 109.5° |
N1 | C5 | H7 | 109.2° | 109.4° |
N1 | C5 | H8 | 109.2° | 109.5° |
C5 | N1 | C4 | 120.1° | 120.0° |
H6 | N1 | C4 | 120.0° | 120.0° |
C6 | C5 | H7 | 109.2° | 109.5° |
C6 | C5 | H8 | 109.2° | 109.5° |
C5 | C6 | O4 | 120.3° | 120.0° |
C5 | C6 | N2 | 117.6° | 120.0° |
H7 | C5 | H8 | 109.5° | 109.4° |
O4 | C6 | N2 | 121.9° | 120.0° |
C7 | N2 | C11 | 111.2° | 108.7° |
N2 | C7 | C8 | 108.4° | 109.8° |
N2 | C7 | C9 | 102.9° | 107.3° |
N2 | C7 | H9 | 111.5° | 109.9° |
C7 | N2 | C6 | 122.1° | 125.7° |
N2 | C11 | C10 | 103.4° | 105.0° |
N2 | C11 | H14 | 111.0° | 110.4° |
N2 | C11 | H15 | 111.0° | 110.3° |
C11 | N2 | C6 | 126.4° | 125.6° |
C8 | C7 | C9 | 112.8° | 109.9° |
C8 | C7 | H9 | 110.5° | 109.8° |
C7 | C8 | O5 | 120.0° | 120.0° |
C7 | C8 | O6 | 116.6° | 120.0° |
C9 | C7 | H9 | 110.5° | 110.0° |
C7 | C9 | C10 | 102.7° | 102.9° |
C7 | C9 | H10 | 111.1° | 110.7° |
C7 | C9 | H11 | 111.1° | 110.7° |
O5 | C8 | O6 | 123.3° | 120.0° |
C8 | O6 | H16 | 109.5° | 117.0° |
C10 | C9 | H10 | 111.1° | 110.7° |
C10 | C9 | H11 | 111.1° | 110.7° |
C9 | C10 | C11 | 104.9° | 101.7° |
C9 | C10 | H12 | 110.6° | 111.0° |
C9 | C10 | H13 | 110.6° | 111.0° |
H10 | C9 | H11 | 109.5° | 110.9° |
C11 | C10 | H12 | 110.6° | 111.1° |
C11 | C10 | H13 | 110.6° | 110.8° |
C10 | C11 | H14 | 111.0° | 110.4° |
C10 | C11 | H15 | 111.0° | 110.2° |
H12 | C10 | H13 | 109.5° | 110.9° |
H14 | C11 | H15 | 109.5° | 110.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C1 | O2 | C2 | 180.0° | 179.7° |
O1 | C1 | O2 | H1 | 0.0° | 0.0° |
O1 | C1 | C2 | C3 | 69.2° | 0.0° |
O1 | C1 | C2 | H2 | 170.3° | 120.0° |
O1 | C1 | C2 | H3 | 51.3° | 120.0° |
O2 | C1 | C2 | C3 | 110.8° | 179.7° |
O2 | C1 | C2 | H2 | 9.7° | 60.3° |
O2 | C1 | C2 | H3 | 128.7° | 59.7° |
C2 | C1 | O2 | H1 | 180.0° | 179.7° |
C1 | C2 | C3 | H2 | 120.5° | 120.0° |
C1 | C2 | C3 | H3 | 120.5° | 120.0° |
C1 | C2 | H2 | H3 | 118.5° | 120.0° |
C1 | C2 | C3 | C4 | 90.5° | 180.0° |
C1 | C2 | C3 | H4 | 30.0° | 60.0° |
C1 | C2 | C3 | H5 | 149.1° | 60.0° |
C3 | C2 | H2 | H3 | 118.6° | 120.0° |
C2 | C3 | C4 | H4 | 120.5° | 120.0° |
C2 | C3 | C4 | H5 | 120.4° | 119.9° |
C2 | C3 | H4 | H5 | 118.6° | 120.0° |
C2 | C3 | C4 | O3 | 36.6° | 0.0° |
C2 | C3 | C4 | N1 | 142.0° | 180.0° |
H2 | C2 | C3 | C4 | 149.1° | 60.0° |
H2 | C2 | C3 | H4 | 90.4° | 180.0° |
H2 | C2 | C3 | H5 | 28.7° | 60.0° |
H3 | C2 | C3 | C4 | 30.0° | 60.0° |
H3 | C2 | C3 | H4 | 150.5° | 60.0° |
H3 | C2 | C3 | H5 | 90.4° | 179.9° |
C4 | C3 | H4 | H5 | 118.6° | 120.0° |
C3 | C4 | O3 | N1 | 178.5° | 180.0° |
C3 | C4 | N1 | C5 | 179.5° | 179.9° |
C3 | C4 | N1 | H6 | 0.5° | 0.0° |
H4 | C3 | C4 | O3 | 157.1° | 120.0° |
H4 | C3 | C4 | N1 | 21.5° | 60.0° |
H5 | C3 | C4 | O3 | 83.8° | 120.0° |
H5 | C3 | C4 | N1 | 97.6° | 60.0° |
O3 | C4 | N1 | C5 | 1.9° | 0.0° |
O3 | C4 | N1 | H6 | 178.1° | 180.0° |
C5 | N1 | H6 | C4 | 180.0° | 179.9° |
N1 | C5 | C6 | H7 | 120.2° | 120.0° |
N1 | C5 | C6 | H8 | 120.2° | 120.1° |
N1 | C5 | H7 | H8 | 119.5° | 120.0° |
N1 | C5 | C6 | O4 | 12.8° | 0.0° |
N1 | C5 | C6 | N2 | 163.3° | 180.0° |
H6 | N1 | C5 | C6 | 103.6° | 0.0° |
H6 | N1 | C5 | H7 | 136.2° | 120.0° |
H6 | N1 | C5 | H8 | 16.6° | 120.0° |
C6 | C5 | H7 | H8 | 119.5° | 120.0° |
C5 | C6 | O4 | N2 | 175.9° | 180.0° |
C5 | C6 | N2 | C7 | 179.7° | 180.0° |
C5 | C6 | N2 | C11 | 6.4° | 0.3° |
C6 | C5 | N1 | C4 | 76.4° | 180.0° |
H7 | C5 | C6 | O4 | 132.9° | 120.0° |
H7 | C5 | N1 | C4 | 43.8° | 60.0° |
H7 | C5 | C6 | N2 | 43.1° | 60.0° |
H8 | C5 | C6 | O4 | 107.4° | 120.0° |
H8 | C5 | N1 | C4 | 163.4° | 59.9° |
H8 | C5 | C6 | N2 | 76.5° | 60.0° |
O4 | C6 | N2 | C7 | 4.3° | 0.0° |
O4 | C6 | N2 | C11 | 169.6° | 179.6° |
C7 | N2 | C11 | C6 | 174.4° | 179.7° |
N2 | C7 | C8 | C9 | 113.3° | 117.8° |
N2 | C7 | C8 | H9 | 122.5° | 121.0° |
N2 | C7 | C9 | H9 | 119.2° | 119.6° |
N2 | C7 | C8 | O5 | 91.7° | 0.1° |
N2 | C7 | C8 | O6 | 89.1° | 180.0° |
N2 | C7 | C9 | C10 | 35.5° | 22.2° |
N2 | C7 | C9 | H10 | 154.5° | 96.1° |
N2 | C7 | C9 | H11 | 83.4° | 140.5° |
C7 | N2 | C11 | C10 | 2.8° | 23.8° |
C7 | N2 | C11 | H14 | 116.2° | 142.7° |
C7 | N2 | C11 | H15 | 121.8° | 95.0° |
C11 | N2 | C7 | C8 | 99.5° | 118.7° |
C11 | N2 | C7 | C9 | 20.3° | 0.8° |
C11 | N2 | C7 | H9 | 138.7° | 120.4° |
N2 | C11 | C10 | C9 | 25.7° | 36.7° |
N2 | C11 | C10 | H14 | 119.0° | 118.9° |
N2 | C11 | C10 | H15 | 119.0° | 118.8° |
N2 | C11 | C10 | H12 | 93.6° | 154.8° |
N2 | C11 | C10 | H13 | 144.9° | 81.3° |
N2 | C11 | H14 | H15 | 122.8° | 122.3° |
C8 | C7 | C9 | H9 | 124.2° | 121.0° |
C7 | C8 | O5 | O6 | 179.1° | 179.9° |
C8 | C7 | C9 | C10 | 81.1° | 141.6° |
C8 | C7 | C9 | H10 | 37.8° | 23.3° |
C8 | C7 | C9 | H11 | 160.0° | 100.1° |
C7 | C8 | O6 | H16 | 179.1° | 180.0° |
C8 | C7 | N2 | C6 | 85.8° | 61.7° |
C9 | C7 | C8 | O5 | 21.6° | 117.8° |
C9 | C7 | C8 | O6 | 157.6° | 62.1° |
C7 | C9 | C10 | H10 | 118.9° | 118.3° |
C7 | C9 | C10 | H11 | 118.9° | 118.3° |
C7 | C9 | H10 | H11 | 123.1° | 123.3° |
C7 | C9 | C10 | C11 | 38.0° | 35.3° |
C7 | C9 | C10 | H12 | 81.3° | 153.6° |
C7 | C9 | C10 | H13 | 157.3° | 82.6° |
C9 | C7 | N2 | C6 | 154.4° | 178.9° |
H9 | C7 | C8 | O5 | 145.8° | 121.0° |
H9 | C7 | C8 | O6 | 33.4° | 59.1° |
H9 | C7 | C9 | C10 | 154.7° | 97.3° |
H9 | C7 | C9 | H10 | 86.4° | 144.3° |
H9 | C7 | C9 | H11 | 35.8° | 21.0° |
H9 | C7 | N2 | C6 | 36.0° | 59.3° |
O5 | C8 | O6 | H16 | 0.0° | 0.1° |
C10 | C9 | H10 | H11 | 123.1° | 123.3° |
C9 | C10 | C11 | H12 | 119.3° | 118.1° |
C9 | C10 | C11 | H13 | 119.3° | 118.0° |
C9 | C10 | H12 | H13 | 122.1° | 123.8° |
C9 | C10 | C11 | H14 | 93.4° | 155.6° |
C9 | C10 | C11 | H15 | 144.7° | 82.1° |
H10 | C9 | C10 | C11 | 156.9° | 83.0° |
H10 | C9 | C10 | H12 | 37.7° | 35.3° |
H10 | C9 | C10 | H13 | 83.8° | 159.1° |
H11 | C9 | C10 | C11 | 80.9° | 153.6° |
H11 | C9 | C10 | H12 | 159.9° | 88.1° |
H11 | C9 | C10 | H13 | 38.4° | 35.7° |
C11 | C10 | H12 | H13 | 122.1° | 123.8° |
C10 | C11 | H14 | H15 | 122.8° | 122.1° |
C10 | C11 | N2 | C6 | 177.3° | 155.9° |
H12 | C10 | C11 | H14 | 147.4° | 86.2° |
H12 | C10 | C11 | H15 | 25.4° | 36.0° |
H13 | C10 | C11 | H14 | 25.9° | 37.6° |
H13 | C10 | C11 | H15 | 96.1° | 159.9° |
H14 | C11 | N2 | C6 | 58.2° | 37.0° |
H15 | C11 | N2 | C6 | 63.7° | 85.4° |