669
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O01 | C02 | sing | 1.34Å | 1.36Å | |
O01 | H01 | sing | 0.97Å | 0.95Å | |
C02 | O03 | doub | 1.21Å | 1.25Å | |
C02 | C04 | sing | 1.51Å | 1.52Å | |
C04 | C05 | sing | 1.53Å | 1.55Å | |
C04 | H041 | sing | 1.09Å | 1.11Å | |
C04 | H042 | sing | 1.09Å | 1.11Å | |
C05 | C06 | sing | 1.53Å | 1.53Å | |
C05 | H051 | sing | 1.09Å | 1.12Å | |
C05 | H052 | sing | 1.09Å | 1.11Å | |
C06 | C07 | sing | 1.53Å | 1.51Å | |
C06 | H061 | sing | 1.09Å | 1.12Å | |
C06 | H062 | sing | 1.09Å | 1.11Å | |
C07 | C08 | sing | 1.53Å | 1.54Å | |
C07 | H071 | sing | 1.09Å | 1.12Å | |
C07 | H072 | sing | 1.09Å | 1.12Å | |
C08 | N09 | sing | 1.46Å | 1.49Å | |
C08 | H081 | sing | 1.09Å | 1.11Å | |
C08 | H082 | sing | 1.09Å | 1.11Å | |
N09 | C10 | sing | 1.38Å | 1.44Å | Aromatic |
N09 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
C10 | C11 | doub | 1.36Å | 1.41Å | Aromatic |
C10 | C28 | sing | 1.47Å | 1.46Å | |
C11 | C12 | sing | 1.42Å | 1.38Å | Aromatic |
C11 | H11 | sing | 1.08Å | 1.10Å | |
C12 | C13 | sing | 1.40Å | 1.42Å | Aromatic |
C12 | C27 | doub | 1.41Å | 1.40Å | Aromatic |
C13 | C14 | doub | 1.38Å | 1.43Å | Aromatic |
C13 | H13 | sing | 1.08Å | 1.10Å | |
C14 | O15 | sing | 1.36Å | 1.36Å | |
C14 | C25 | sing | 1.39Å | 1.41Å | Aromatic |
O15 | C16 | sing | 1.43Å | 1.44Å | |
C16 | C17 | sing | 1.51Å | 1.51Å | |
C16 | H161 | sing | 1.09Å | 1.12Å | |
C16 | H162 | sing | 1.09Å | 1.12Å | |
C17 | C18 | sing | 1.38Å | 1.45Å | Aromatic |
C17 | C23 | doub | 1.38Å | 1.45Å | Aromatic |
C18 | CL9 | sing | 1.74Å | 1.74Å | |
C18 | C20 | doub | 1.38Å | 1.42Å | Aromatic |
C20 | C21 | sing | 1.38Å | 1.42Å | Aromatic |
C20 | H20 | sing | 1.08Å | 1.10Å | |
C21 | C22 | doub | 1.38Å | 1.42Å | Aromatic |
C21 | H21 | sing | 1.08Å | 1.10Å | |
C22 | C23 | sing | 1.38Å | 1.42Å | Aromatic |
C22 | H22 | sing | 1.08Å | 1.10Å | |
C23 | CL4 | sing | 1.74Å | 1.74Å | |
C25 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
C25 | H25 | sing | 1.08Å | 1.10Å | |
C26 | C27 | sing | 1.39Å | 1.44Å | Aromatic |
C26 | H26 | sing | 1.08Å | 1.10Å | |
C28 | O29 | sing | 1.35Å | 1.22Å | |
C28 | O30 | doub | 1.22Å | 1.35Å | |
O29 | H29 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C02 | O01 | H01 | 121.7° | 120.1° |
O01 | C02 | O03 | 121.7° | 120.0° |
O01 | C02 | C04 | 110.4° | 120.0° |
O03 | C02 | C04 | 127.9° | 120.0° |
C02 | C04 | C05 | 113.3° | 109.5° |
C02 | C04 | H041 | 110.8° | 109.5° |
C02 | C04 | H042 | 110.8° | 109.5° |
C05 | C04 | H041 | 110.8° | 109.5° |
C05 | C04 | H042 | 110.8° | 109.4° |
C04 | C05 | C06 | 112.3° | 109.5° |
C04 | C05 | H051 | 111.2° | 109.4° |
C04 | C05 | H052 | 111.1° | 109.5° |
H041 | C04 | H042 | 99.5° | 109.5° |
C06 | C05 | H051 | 111.1° | 109.5° |
C06 | C05 | H052 | 111.2° | 109.5° |
C05 | C06 | C07 | 113.3° | 109.5° |
C05 | C06 | H061 | 110.8° | 109.4° |
C05 | C06 | H062 | 110.8° | 109.5° |
H051 | C05 | H052 | 99.2° | 109.5° |
C07 | C06 | H061 | 110.8° | 109.5° |
C07 | C06 | H062 | 110.8° | 109.5° |
C06 | C07 | C08 | 113.0° | 109.5° |
C06 | C07 | H071 | 110.9° | 109.4° |
C06 | C07 | H072 | 110.9° | 109.4° |
H061 | C06 | H062 | 99.6° | 109.4° |
C08 | C07 | H071 | 110.9° | 109.5° |
C08 | C07 | H072 | 110.9° | 109.5° |
C07 | C08 | N09 | 113.3° | 109.5° |
C07 | C08 | H081 | 110.8° | 109.5° |
C07 | C08 | H082 | 110.8° | 109.5° |
H071 | C07 | H072 | 99.4° | 109.6° |
N09 | C08 | H081 | 110.8° | 109.5° |
N09 | C08 | H082 | 110.8° | 109.5° |
C08 | N09 | C10 | 126.0° | 125.6° |
C08 | N09 | C27 | 124.1° | 125.6° |
H081 | C08 | H082 | 99.5° | 109.4° |
C10 | N09 | C27 | 109.9° | 108.7° |
N09 | C10 | C11 | 106.8° | 109.1° |
N09 | C10 | C28 | 125.6° | 125.4° |
N09 | C27 | C12 | 104.4° | 107.4° |
N09 | C27 | C26 | 134.4° | 133.0° |
C11 | C10 | C28 | 127.6° | 125.4° |
C10 | C11 | C12 | 106.0° | 107.8° |
C10 | C11 | H11 | 127.9° | 126.1° |
C10 | C28 | O29 | 126.9° | 120.0° |
C10 | C28 | O30 | 112.7° | 120.0° |
C12 | C11 | H11 | 126.0° | 126.1° |
C11 | C12 | C13 | 127.8° | 133.3° |
C11 | C12 | C27 | 112.9° | 107.0° |
C13 | C12 | C27 | 119.3° | 119.7° |
C12 | C13 | C14 | 118.5° | 119.7° |
C12 | C13 | H13 | 120.5° | 120.2° |
C12 | C27 | C26 | 121.2° | 119.6° |
C14 | C13 | H13 | 121.0° | 120.2° |
C13 | C14 | O15 | 120.4° | 119.8° |
C13 | C14 | C25 | 122.7° | 120.4° |
O15 | C14 | C25 | 116.9° | 119.8° |
C14 | O15 | C16 | 120.2° | 106.8° |
C14 | C25 | C26 | 118.4° | 120.6° |
C14 | C25 | H25 | 121.1° | 119.8° |
O15 | C16 | C17 | 105.3° | 109.4° |
O15 | C16 | H161 | 113.8° | 109.5° |
O15 | C16 | H162 | 113.8° | 109.5° |
C17 | C16 | H161 | 113.8° | 109.5° |
C17 | C16 | H162 | 113.8° | 109.4° |
C16 | C17 | C18 | 120.1° | 120.0° |
C16 | C17 | C23 | 120.5° | 120.0° |
H161 | C16 | H162 | 96.7° | 109.5° |
C18 | C17 | C23 | 119.4° | 120.0° |
C17 | C18 | CL9 | 123.8° | 120.0° |
C17 | C18 | C20 | 119.5° | 120.0° |
C17 | C23 | C22 | 119.5° | 120.0° |
C17 | C23 | CL4 | 124.0° | 120.0° |
CL9 | C18 | C20 | 116.7° | 120.0° |
C18 | C20 | C21 | 120.8° | 120.0° |
C18 | C20 | H20 | 119.6° | 120.0° |
C21 | C20 | H20 | 119.6° | 120.0° |
C20 | C21 | C22 | 120.3° | 120.1° |
C20 | C21 | H21 | 119.8° | 120.0° |
C22 | C21 | H21 | 119.9° | 119.9° |
C21 | C22 | C23 | 120.6° | 120.0° |
C21 | C22 | H22 | 119.7° | 120.0° |
C23 | C22 | H22 | 119.7° | 120.0° |
C22 | C23 | CL4 | 116.5° | 120.0° |
C26 | C25 | H25 | 120.5° | 119.7° |
C25 | C26 | C27 | 120.0° | 120.0° |
C25 | C26 | H26 | 118.5° | 120.0° |
C27 | C26 | H26 | 121.5° | 120.0° |
O29 | C28 | O30 | 120.4° | 120.0° |
C28 | O29 | H29 | 126.9° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O01 | C02 | O03 | C04 | 179.4° | 180.0° |
O01 | C02 | C04 | C05 | 54.3° | 180.0° |
O01 | C02 | C04 | H041 | 179.5° | 60.0° |
O01 | C02 | C04 | H042 | 71.0° | 60.0° |
H01 | O01 | C02 | O03 | 180.0° | 0.0° |
H01 | O01 | C02 | C04 | 0.5° | 180.0° |
O03 | C02 | C04 | C05 | 125.2° | 0.0° |
O03 | C02 | C04 | H041 | 0.1° | 120.0° |
O03 | C02 | C04 | H042 | 109.5° | 120.0° |
C02 | C04 | C05 | H041 | 125.3° | 120.0° |
C02 | C04 | C05 | H042 | 125.3° | 120.0° |
C02 | C04 | H041 | H042 | 116.7° | 120.0° |
C02 | C04 | C05 | C06 | 45.5° | 180.0° |
C02 | C04 | C05 | H051 | 170.8° | 60.0° |
C02 | C04 | C05 | H052 | 79.8° | 60.0° |
C05 | C04 | H041 | H042 | 116.7° | 120.0° |
C04 | C05 | C06 | H051 | 125.3° | 120.0° |
C04 | C05 | C06 | H052 | 125.3° | 120.1° |
C04 | C05 | H051 | H052 | 117.0° | 120.0° |
C04 | C05 | C06 | C07 | 165.3° | 180.0° |
C04 | C05 | C06 | H061 | 69.4° | 60.0° |
C04 | C05 | C06 | H062 | 40.1° | 59.9° |
H041 | C04 | C05 | C06 | 79.7° | 60.0° |
H041 | C04 | C05 | H051 | 45.5° | 180.0° |
H041 | C04 | C05 | H052 | 155.0° | 60.0° |
H042 | C04 | C05 | C06 | 170.8° | 60.0° |
H042 | C04 | C05 | H051 | 63.9° | 60.0° |
H042 | C04 | C05 | H052 | 45.5° | 180.0° |
C06 | C05 | H051 | H052 | 117.0° | 120.0° |
C05 | C06 | C07 | H061 | 125.2° | 120.0° |
C05 | C06 | C07 | H062 | 125.3° | 120.1° |
C05 | C06 | H061 | H062 | 116.7° | 120.0° |
C05 | C06 | C07 | C08 | 72.4° | 180.0° |
C05 | C06 | C07 | H071 | 162.3° | 60.1° |
C05 | C06 | C07 | H072 | 52.8° | 60.0° |
H051 | C05 | C06 | C07 | 40.0° | 60.0° |
H051 | C05 | C06 | H061 | 165.3° | 180.0° |
H051 | C05 | C06 | H062 | 85.2° | 60.0° |
H052 | C05 | C06 | C07 | 69.4° | 59.9° |
H052 | C05 | C06 | H061 | 55.8° | 60.0° |
H052 | C05 | C06 | H062 | 165.3° | NaN° |
C07 | C06 | H061 | H062 | 116.7° | 120.0° |
C06 | C07 | C08 | H071 | 125.3° | 120.0° |
C06 | C07 | C08 | H072 | 125.2° | 119.9° |
C06 | C07 | H071 | H072 | 116.8° | 120.0° |
C06 | C07 | C08 | N09 | 84.8° | 180.0° |
C06 | C07 | C08 | H081 | 40.5° | 60.0° |
C06 | C07 | C08 | H082 | 150.0° | 60.0° |
H061 | C06 | C07 | C08 | 52.8° | 60.0° |
H061 | C06 | C07 | H071 | 72.5° | 180.0° |
H061 | C06 | C07 | H072 | 178.1° | 60.0° |
H062 | C06 | C07 | C08 | 162.3° | 60.0° |
H062 | C06 | C07 | H071 | 37.1° | 60.0° |
H062 | C06 | C07 | H072 | 72.4° | 180.0° |
C08 | C07 | H071 | H072 | 116.8° | 120.1° |
C07 | C08 | N09 | H081 | 125.3° | 120.0° |
C07 | C08 | N09 | H082 | 125.3° | 120.0° |
C07 | C08 | H081 | H082 | 116.7° | 120.0° |
C07 | C08 | N09 | C10 | 126.6° | 90.0° |
C07 | C08 | N09 | C27 | 51.7° | 90.2° |
H071 | C07 | C08 | N09 | 150.0° | 60.1° |
H071 | C07 | C08 | H081 | 84.8° | 180.0° |
H071 | C07 | C08 | H082 | 24.7° | 60.0° |
H072 | C07 | C08 | N09 | 40.5° | 60.0° |
H072 | C07 | C08 | H081 | 165.7° | 59.9° |
H072 | C07 | C08 | H082 | 84.8° | 179.9° |
N09 | C08 | H081 | H082 | 116.7° | 120.0° |
C08 | N09 | C10 | C27 | 178.5° | 179.8° |
C08 | N09 | C10 | C11 | 176.8° | 179.9° |
C08 | N09 | C10 | C28 | 6.0° | 0.0° |
C08 | N09 | C27 | C12 | 177.3° | 179.8° |
C08 | N09 | C27 | C26 | 4.3° | 0.7° |
H081 | C08 | N09 | C10 | 1.3° | 30.0° |
H081 | C08 | N09 | C27 | 176.9° | 149.7° |
H082 | C08 | N09 | C10 | 108.1° | 150.0° |
H082 | C08 | N09 | C27 | 73.6° | 29.8° |
N09 | C10 | C11 | C28 | 177.2° | 180.0° |
N09 | C10 | C11 | C12 | 1.4° | 0.0° |
N09 | C10 | C11 | H11 | 178.5° | 180.0° |
C10 | N09 | C27 | C12 | 1.2° | 0.4° |
C10 | N09 | C27 | C26 | 177.2° | 179.5° |
N09 | C10 | C28 | O29 | 33.0° | 0.0° |
N09 | C10 | C28 | O30 | 147.6° | 180.0° |
C27 | N09 | C10 | C11 | 1.7° | 0.2° |
C27 | N09 | C10 | C28 | 175.6° | 179.8° |
N09 | C27 | C12 | C11 | 0.3° | 0.3° |
N09 | C27 | C12 | C13 | 179.3° | 179.8° |
N09 | C27 | C12 | C26 | 178.7° | 179.3° |
N09 | C27 | C26 | C25 | 178.3° | 179.6° |
N09 | C27 | C26 | H26 | 1.7° | 0.7° |
C10 | C11 | C12 | H11 | 180.0° | 180.0° |
C10 | C11 | C12 | C13 | 178.2° | 180.0° |
C10 | C11 | C12 | C27 | 0.7° | 0.2° |
C11 | C10 | C28 | O29 | 143.7° | 179.9° |
C11 | C10 | C28 | O30 | 35.8° | 0.0° |
C28 | C10 | C11 | C12 | 175.7° | 180.0° |
C28 | C10 | C11 | H11 | 4.3° | 0.0° |
C10 | C28 | O29 | O30 | 179.5° | 180.0° |
C10 | C28 | O29 | H29 | 180.0° | 180.0° |
C11 | C12 | C13 | C27 | 178.9° | 179.8° |
C11 | C12 | C13 | C14 | 178.3° | 180.0° |
C11 | C12 | C13 | H13 | 1.7° | 0.1° |
C11 | C12 | C27 | C26 | 178.4° | 179.6° |
H11 | C11 | C12 | C13 | 1.8° | 0.1° |
H11 | C11 | C12 | C27 | 179.2° | 179.8° |
C12 | C13 | C14 | H13 | 180.0° | 180.0° |
C12 | C13 | C14 | O15 | 179.2° | 180.0° |
C12 | C13 | C14 | C25 | 0.1° | 0.0° |
C13 | C12 | C27 | C26 | 0.7° | 0.5° |
C27 | C12 | C13 | C14 | 0.6° | 0.2° |
C27 | C12 | C13 | H13 | 179.4° | 179.7° |
C12 | C27 | C26 | C25 | 0.1° | 0.6° |
C12 | C27 | C26 | H26 | 179.9° | 179.8° |
C13 | C14 | O15 | C25 | 179.2° | 180.0° |
C13 | C14 | O15 | C16 | 16.4° | 180.0° |
C13 | C14 | C25 | C26 | 0.6° | 0.1° |
C13 | C14 | C25 | H25 | 179.4° | 180.0° |
H13 | C13 | C14 | O15 | 0.8° | 0.0° |
H13 | C13 | C14 | C25 | 179.9° | 180.0° |
C14 | O15 | C16 | C17 | 165.5° | 180.0° |
C14 | O15 | C16 | H161 | 69.3° | 60.0° |
C14 | O15 | C16 | H162 | 40.2° | 60.0° |
O15 | C14 | C25 | C26 | 179.8° | 180.0° |
O15 | C14 | C25 | H25 | 0.2° | 0.0° |
C25 | C14 | O15 | C16 | 164.4° | 0.0° |
C14 | C25 | C26 | H25 | 180.0° | 179.9° |
C14 | C25 | C26 | C27 | 0.5° | 0.4° |
C14 | C25 | C26 | H26 | 179.5° | 180.0° |
O15 | C16 | C17 | H161 | 125.3° | 120.0° |
O15 | C16 | C17 | H162 | 125.3° | 120.0° |
O15 | C16 | H161 | H162 | 119.7° | 120.0° |
O15 | C16 | C17 | C18 | 89.3° | 90.3° |
O15 | C16 | C17 | C23 | 88.5° | 90.0° |
C17 | C16 | H161 | H162 | 119.7° | 120.0° |
C16 | C17 | C18 | C23 | 177.8° | 179.7° |
C16 | C17 | C18 | CL9 | 0.6° | 0.3° |
C16 | C17 | C18 | C20 | 178.4° | 179.8° |
C16 | C17 | C23 | C22 | 178.1° | 179.9° |
C16 | C17 | C23 | CL4 | 1.9° | 0.0° |
H161 | C16 | C17 | C18 | 36.0° | 149.7° |
H161 | C16 | C17 | C23 | 146.3° | 30.0° |
H162 | C16 | C17 | C18 | 145.4° | 29.7° |
H162 | C16 | C17 | C23 | 36.8° | 150.0° |
C17 | C18 | CL9 | C20 | 177.8° | 179.5° |
C17 | C18 | C20 | C21 | 0.6° | 0.5° |
C17 | C18 | C20 | H20 | 179.4° | 179.7° |
C18 | C17 | C23 | C22 | 0.3° | 0.2° |
C18 | C17 | C23 | CL4 | 179.7° | 179.7° |
C23 | C17 | C18 | CL9 | 177.1° | 180.0° |
C23 | C17 | C18 | C20 | 0.6° | 0.5° |
C17 | C23 | C22 | C21 | 0.1° | 0.0° |
C17 | C23 | C22 | CL4 | 180.0° | 179.9° |
C17 | C23 | C22 | H22 | 179.9° | 180.0° |
CL9 | C18 | C20 | C21 | 177.3° | 180.0° |
CL9 | C18 | C20 | H20 | 2.7° | 0.2° |
C18 | C20 | C21 | H20 | 180.0° | 179.8° |
C18 | C20 | C21 | C22 | 0.3° | 0.3° |
C18 | C20 | C21 | H21 | 179.7° | 179.7° |
C20 | C21 | C22 | H21 | 180.0° | 180.0° |
C20 | C21 | C22 | C23 | 0.1° | 0.0° |
C20 | C21 | C22 | H22 | 179.9° | 180.0° |
H20 | C20 | C21 | C22 | 179.7° | 180.0° |
H20 | C20 | C21 | H21 | 0.3° | 0.1° |
C21 | C22 | C23 | H22 | 180.0° | 179.9° |
C21 | C22 | C23 | CL4 | 179.9° | 180.0° |
H21 | C21 | C22 | C23 | 180.0° | 180.0° |
H21 | C21 | C22 | H22 | 0.0° | 0.1° |
H22 | C22 | C23 | CL4 | 0.1° | 0.1° |
C25 | C26 | C27 | H26 | 180.0° | 179.6° |
H25 | C25 | C26 | C27 | 179.5° | 179.7° |
H25 | C25 | C26 | H26 | 0.5° | 0.1° |
O30 | C28 | O29 | H29 | 0.6° | 0.0° |