5P7
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O2 | C1 | sing | 1.43Å | 1.42Å | |
C1 | C2 | sing | 1.54Å | 1.53Å | |
C1 | C | sing | 1.55Å | 1.53Å | |
C2 | O1 | sing | 1.43Å | 1.42Å | |
C2 | C3 | sing | 1.54Å | 1.53Å | |
C3 | C5 | sing | 1.53Å | 1.52Å | |
C3 | C4 | sing | 1.54Å | 1.53Å | |
C5 | O | sing | 1.43Å | 1.42Å | |
C4 | C | sing | 1.55Å | 1.53Å | |
C | N | sing | 1.47Å | 1.45Å | |
N | C6 | sing | 1.38Å | 1.38Å | |
C6 | C9 | sing | 1.42Å | 1.44Å | Aromatic |
C6 | N1 | doub | 1.33Å | 1.34Å | Aromatic |
C9 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
C9 | C8 | doub | 1.42Å | 1.42Å | Aromatic |
C10 | C11 | doub | 1.36Å | 1.36Å | Aromatic |
C11 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
C12 | C13 | doub | 1.36Å | 1.36Å | Aromatic |
C13 | C8 | sing | 1.40Å | 1.41Å | Aromatic |
C8 | N2 | sing | 1.34Å | 1.37Å | Aromatic |
N2 | C7 | doub | 1.31Å | 1.32Å | Aromatic |
C7 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
O2 | H2 | sing | 0.97Å | 0.95Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C2 | HA | sing | 1.09Å | 1.10Å | |
C | H | sing | 1.09Å | 1.10Å | |
O1 | HB | sing | 0.97Å | 0.95Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
C5 | H51C | sing | 1.09Å | 1.10Å | |
C5 | H52C | sing | 1.09Å | 1.10Å | |
C4 | H41C | sing | 1.09Å | 1.10Å | |
C4 | H42C | sing | 1.09Å | 1.10Å | |
O | HC | sing | 0.97Å | 0.95Å | |
N | HD | sing | 0.97Å | 1.00Å | |
C10 | H10 | sing | 1.08Å | 1.08Å | |
C11 | H11 | sing | 1.08Å | 1.08Å | |
C12 | H12 | sing | 1.08Å | 1.08Å | |
C13 | H13 | sing | 1.08Å | 1.08Å | |
C7 | H7 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O2 | C1 | C2 | 112.1° | 110.5° |
O2 | C1 | C | 112.8° | 110.5° |
C1 | O2 | H2 | 109.5° | 114.0° |
O2 | C1 | H1 | 111.0° | 110.5° |
C2 | C1 | C | 101.4° | 104.2° |
C1 | C2 | O1 | 110.3° | 110.0° |
C1 | C2 | C3 | 106.7° | 106.6° |
C2 | C1 | H1 | 109.5° | 110.4° |
C1 | C2 | HA | 109.2° | 110.0° |
C1 | C | C4 | 102.5° | 102.7° |
C1 | C | N | 111.5° | 110.8° |
C | C1 | H1 | 109.5° | 110.6° |
C1 | C | H | 110.1° | 110.7° |
O1 | C2 | C3 | 110.9° | 110.0° |
O1 | C2 | HA | 110.6° | 110.0° |
C2 | O1 | HB | 109.5° | 114.0° |
C2 | C3 | C5 | 114.4° | 110.0° |
C2 | C3 | C4 | 104.3° | 106.6° |
C3 | C2 | HA | 109.0° | 110.1° |
C2 | C3 | H3 | 107.9° | 110.1° |
C5 | C3 | C4 | 113.7° | 110.0° |
C3 | C5 | O | 110.7° | 109.5° |
C5 | C3 | H3 | 108.2° | 110.0° |
C3 | C5 | H51C | 109.2° | 109.4° |
C3 | C5 | H52C | 109.2° | 109.5° |
C3 | C4 | C | 106.6° | 104.2° |
C4 | C3 | H3 | 108.0° | 110.1° |
C3 | C4 | H41C | 110.2° | 110.5° |
C3 | C4 | H42C | 110.2° | 110.5° |
O | C5 | H51C | 109.2° | 109.5° |
O | C5 | H52C | 109.2° | 109.5° |
C5 | O | HC | 109.5° | 113.9° |
C4 | C | N | 110.9° | 110.7° |
C4 | C | H | 110.1° | 110.8° |
C | C4 | H41C | 110.2° | 110.5° |
C | C4 | H42C | 110.2° | 110.5° |
C | N | C6 | 123.1° | 120.0° |
N | C | H | 111.4° | 110.8° |
C | N | HD | 106.0° | 120.0° |
N | C6 | C9 | 117.9° | 120.9° |
N | C6 | N1 | 120.6° | 120.9° |
C6 | N | HD | 106.0° | 120.0° |
C9 | C6 | N1 | 121.5° | 118.2° |
C6 | C9 | C10 | 126.2° | 122.1° |
C6 | C9 | C8 | 115.4° | 118.2° |
C6 | N1 | C7 | 116.8° | 121.5° |
C10 | C9 | C8 | 118.4° | 119.7° |
C9 | C10 | C11 | 120.8° | 119.5° |
C9 | C10 | H10 | 119.6° | 120.2° |
C9 | C8 | C13 | 118.9° | 119.3° |
C9 | C8 | N2 | 122.4° | 118.7° |
C10 | C11 | C12 | 120.6° | 120.9° |
C11 | C10 | H10 | 119.6° | 120.2° |
C10 | C11 | H11 | 119.7° | 119.6° |
C11 | C12 | C13 | 120.8° | 121.1° |
C12 | C11 | H11 | 119.7° | 119.6° |
C11 | C12 | H12 | 119.6° | 119.5° |
C12 | C13 | C8 | 120.4° | 119.6° |
C13 | C12 | H12 | 119.6° | 119.5° |
C12 | C13 | H13 | 119.8° | 120.3° |
C13 | C8 | N2 | 118.7° | 122.0° |
C8 | C13 | H13 | 119.8° | 120.1° |
C8 | N2 | C7 | 115.3° | 120.5° |
N2 | C7 | N1 | 128.6° | 122.9° |
N2 | C7 | H7 | 115.7° | 118.6° |
N1 | C7 | H7 | 115.7° | 118.5° |
H51C | C5 | H52C | 109.5° | 109.4° |
H41C | C4 | H42C | 109.4° | 110.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O2 | C1 | C2 | C | 120.6° | 118.7° |
O2 | C1 | C2 | H1 | 123.7° | 122.5° |
O2 | C1 | C | H1 | 124.2° | 122.6° |
O2 | C1 | C2 | O1 | 37.3° | 23.0° |
O2 | C1 | C2 | C3 | 157.8° | 142.3° |
O2 | C1 | C | C4 | 162.7° | 156.6° |
O2 | C1 | C | N | 78.7° | 85.1° |
O2 | C1 | C2 | HA | 84.5° | 98.4° |
O2 | C1 | C | H | 45.5° | 38.3° |
C2 | C1 | C | H1 | 115.7° | 118.7° |
C1 | C2 | O1 | C3 | 118.0° | 117.1° |
C1 | C2 | O1 | HA | 120.9° | 121.4° |
C1 | C2 | C3 | HA | 117.8° | 119.3° |
C1 | C2 | C3 | C5 | 108.0° | 119.3° |
C1 | C2 | C3 | C4 | 16.8° | 0.0° |
C2 | C1 | C | C4 | 42.5° | 37.9° |
C2 | C1 | C | N | 161.2° | 156.2° |
C2 | C1 | O2 | H2 | 180.0° | 61.4° |
C2 | C1 | C | H | 74.6° | 80.4° |
C1 | C2 | O1 | HB | 180.0° | 61.5° |
C1 | C2 | C3 | H3 | 131.5° | 119.3° |
C | C1 | C2 | O1 | 83.3° | 95.7° |
C | C1 | C2 | C3 | 37.2° | 23.6° |
C1 | C | C4 | C3 | 33.3° | 37.9° |
C1 | C | C4 | N | 119.1° | 118.3° |
C1 | C | C4 | H | 117.2° | 118.3° |
C1 | C | N | H | 123.5° | 123.4° |
C1 | C | N | C6 | 126.6° | 86.4° |
C | C1 | O2 | H2 | 66.2° | 176.2° |
C | C1 | C2 | HA | 154.9° | 142.9° |
C1 | C | C4 | H41C | 152.8° | 156.6° |
C1 | C | C4 | H42C | 86.3° | 80.7° |
C1 | C | N | HD | 111.5° | 93.5° |
O1 | C2 | C3 | HA | 122.1° | 121.4° |
O1 | C2 | C3 | C5 | 131.8° | 121.4° |
O1 | C2 | C3 | C4 | 103.4° | 119.3° |
O1 | C2 | C1 | H1 | 161.0° | 145.5° |
O1 | C2 | C3 | H3 | 11.3° | 0.1° |
C2 | C3 | C5 | C4 | 119.7° | 117.2° |
C2 | C3 | C5 | H3 | 120.3° | 121.4° |
C2 | C3 | C4 | H3 | 114.6° | 119.4° |
C2 | C3 | C5 | O | 179.2° | 175.0° |
C2 | C3 | C4 | C | 10.3° | 23.6° |
C3 | C2 | C1 | H1 | 78.4° | 95.2° |
C3 | C2 | O1 | HB | 62.0° | 178.6° |
C2 | C3 | C5 | H51C | 59.0° | 55.0° |
C2 | C3 | C5 | H52C | 60.6° | 65.0° |
C2 | C3 | C4 | H41C | 129.9° | 142.3° |
C2 | C3 | C4 | H42C | 109.3° | 95.0° |
C5 | C3 | C4 | H3 | 120.1° | 121.3° |
C3 | C5 | O | H51C | 120.2° | 120.0° |
C3 | C5 | O | H52C | 120.2° | 120.0° |
C5 | C3 | C4 | C | 135.5° | 142.9° |
C5 | C3 | C2 | HA | 9.7° | 0.0° |
C3 | C5 | H51C | H52C | 119.5° | 120.0° |
C5 | C3 | C4 | H41C | 104.9° | 98.4° |
C5 | C3 | C4 | H42C | 16.0° | 24.3° |
C3 | C5 | O | HC | 180.0° | 180.0° |
C4 | C3 | C5 | O | 61.1° | 67.8° |
C3 | C4 | C | H41C | 119.6° | 118.7° |
C3 | C4 | C | H42C | 119.5° | 118.7° |
C3 | C4 | C | N | 152.3° | 156.3° |
C4 | C3 | C2 | HA | 134.6° | 119.3° |
C3 | C4 | C | H | 83.9° | 80.4° |
C4 | C3 | C5 | H51C | 178.7° | 172.2° |
C4 | C3 | C5 | H52C | 59.0° | 52.2° |
C3 | C4 | H41C | H42C | 121.3° | 122.7° |
O | C5 | C3 | H3 | 58.9° | 53.6° |
O | C5 | H51C | H52C | 119.4° | 120.0° |
C4 | C | N | H | 123.0° | 123.3° |
C4 | C | N | C6 | 119.9° | 160.3° |
C4 | C | C1 | H1 | 73.1° | 80.8° |
C | C4 | C3 | H3 | 104.4° | 95.7° |
C | C4 | H41C | H42C | 121.3° | 122.6° |
C4 | C | N | HD | 2.0° | 19.8° |
C | N | C6 | HD | 121.9° | 179.9° |
C | N | C6 | C9 | 177.8° | 180.0° |
C | N | C6 | N1 | 2.1° | 0.2° |
N | C | C1 | H1 | 45.5° | 37.5° |
N | C | C4 | H41C | 88.1° | 85.0° |
N | C | C4 | H42C | 32.8° | 37.6° |
N | C6 | C9 | N1 | 179.9° | 179.8° |
N | C6 | C9 | C10 | 1.3° | 0.1° |
N | C6 | C9 | C8 | 179.7° | 180.0° |
N | C6 | N1 | C7 | 179.8° | 179.7° |
C6 | N | C | H | 3.1° | 36.9° |
C6 | C9 | C10 | C8 | 179.0° | 179.9° |
C6 | C9 | C10 | C11 | 178.9° | 180.0° |
C6 | C9 | C8 | C13 | 179.3° | 180.0° |
C6 | C9 | C8 | N2 | 0.1° | 0.0° |
C9 | C6 | N1 | C7 | 0.1° | 0.5° |
C9 | C6 | N | HD | 55.9° | 0.1° |
C6 | C9 | C10 | H10 | 1.1° | 0.1° |
N1 | C6 | C9 | C10 | 178.9° | 179.7° |
N1 | C6 | C9 | C8 | 0.2° | 0.2° |
C6 | N1 | C7 | N2 | 0.1° | 0.6° |
N1 | C6 | N | HD | 124.0° | 179.7° |
C6 | N1 | C7 | H7 | 179.9° | 179.8° |
C9 | C10 | C11 | H10 | 180.0° | 179.9° |
C9 | C10 | C11 | C12 | 0.2° | 0.0° |
C10 | C9 | C8 | C13 | 0.1° | 0.1° |
C10 | C9 | C8 | N2 | 179.1° | 179.9° |
C9 | C10 | C11 | H11 | 179.8° | 180.0° |
C8 | C9 | C10 | C11 | 0.1° | 0.1° |
C9 | C8 | C13 | C12 | 0.3° | 0.0° |
C9 | C8 | C13 | N2 | 179.2° | 180.0° |
C9 | C8 | N2 | C7 | 0.1° | 0.1° |
C8 | C9 | C10 | H10 | 179.9° | 180.0° |
C9 | C8 | C13 | H13 | 179.7° | 180.0° |
C10 | C11 | C12 | H11 | 180.0° | 180.0° |
C10 | C11 | C12 | C13 | 0.0° | 0.0° |
C10 | C11 | C12 | H12 | 180.0° | 180.0° |
C11 | C12 | C13 | H12 | 180.0° | 180.0° |
C11 | C12 | C13 | C8 | 0.2° | 0.0° |
C12 | C11 | C10 | H10 | 179.8° | 179.9° |
C11 | C12 | C13 | H13 | 179.8° | 180.0° |
C12 | C13 | C8 | H13 | 180.0° | 180.0° |
C12 | C13 | C8 | N2 | 178.9° | 179.9° |
C13 | C12 | C11 | H11 | 179.9° | 180.0° |
C13 | C8 | N2 | C7 | 179.1° | 180.0° |
C8 | C13 | C12 | H12 | 179.8° | 180.0° |
C8 | N2 | C7 | N1 | 0.2° | 0.4° |
N2 | C8 | C13 | H13 | 1.1° | 0.0° |
C8 | N2 | C7 | H7 | 179.8° | 180.0° |
N2 | C7 | N1 | H7 | 180.0° | 179.6° |
H2 | O2 | C1 | H1 | 57.1° | 61.1° |
H1 | C1 | C2 | HA | 39.2° | 24.1° |
H1 | C1 | C | H | 169.7° | 160.9° |
HA | C2 | O1 | HB | 59.1° | 60.0° |
HA | C2 | C3 | H3 | 110.8° | 121.4° |
H | C | C4 | H41C | 35.6° | 38.3° |
H | C | C4 | H42C | 156.5° | 161.0° |
H | C | N | HD | 125.0° | 143.2° |
H3 | C3 | C5 | H51C | 61.3° | 66.4° |
H3 | C3 | C5 | H52C | 179.0° | 173.6° |
H3 | C3 | C4 | H41C | 15.2° | 22.9° |
H3 | C3 | C4 | H42C | 136.1° | 145.6° |
H51C | C5 | O | HC | 59.8° | 60.0° |
H52C | C5 | O | HC | 59.8° | 60.0° |
H10 | C10 | C11 | H11 | 0.2° | 0.1° |
H11 | C11 | C12 | H12 | 0.1° | 0.0° |
H12 | C12 | C13 | H13 | 0.2° | 0.0° |