FJF
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O13 | C12 | sing | 1.43Å | 1.42Å | |
C12 | C11 | sing | 1.53Å | 1.53Å | |
O10 | C11 | sing | 1.44Å | 1.61Å | |
O10 | C09 | sing | 1.44Å | 1.28Å | |
C11 | C14 | sing | 1.55Å | 1.29Å | |
C09 | C05 | sing | 1.51Å | 1.52Å | |
C09 | C16 | sing | 1.54Å | 1.57Å | |
C14 | O15 | sing | 1.43Å | 1.52Å | |
C14 | C16 | sing | 1.55Å | 1.52Å | |
C05 | C04 | doub | 1.35Å | 1.46Å | |
C05 | C06 | sing | 1.42Å | 1.47Å | |
O07 | C06 | doub | 1.22Å | 1.21Å | |
C04 | N03 | sing | 1.37Å | 1.42Å | |
C06 | N08 | sing | 1.35Å | 1.42Å | |
N03 | C02 | sing | 1.35Å | 1.46Å | |
N08 | C02 | sing | 1.35Å | 1.44Å | |
C02 | O01 | doub | 1.22Å | 1.22Å | |
C16 | O17 | sing | 1.43Å | 1.37Å | |
C04 | H1 | sing | 1.08Å | 1.08Å | |
N08 | H3 | sing | 0.97Å | 1.00Å | |
C09 | H4 | sing | 1.09Å | 1.10Å | |
C11 | H5 | sing | 1.09Å | 1.10Å | |
C12 | H6 | sing | 1.09Å | 1.10Å | |
C12 | H7 | sing | 1.09Å | 1.10Å | |
O13 | H8 | sing | 0.97Å | 0.95Å | |
C14 | H9 | sing | 1.09Å | 1.10Å | |
O15 | H10 | sing | 0.97Å | 0.95Å | |
C16 | H11 | sing | 1.09Å | 1.10Å | |
O17 | H12 | sing | 0.97Å | 0.95Å | |
N03 | H13 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O13 | C12 | C11 | 109.8° | 109.5° |
O13 | C12 | H6 | 109.4° | 109.5° |
O13 | C12 | H7 | 109.4° | 109.5° |
C12 | O13 | H8 | 109.5° | 114.0° |
C12 | C11 | O10 | 110.4° | 110.6° |
C12 | C11 | C14 | 113.4° | 110.6° |
C12 | C11 | H5 | 108.5° | 110.6° |
C11 | C12 | H6 | 109.4° | 109.5° |
C11 | C12 | H7 | 109.4° | 109.4° |
C11 | O10 | C09 | 99.0° | 107.0° |
O10 | C11 | C14 | 104.8° | 103.5° |
O10 | C11 | H5 | 107.5° | 110.7° |
O10 | C09 | C05 | 110.3° | 109.9° |
O10 | C09 | C16 | 100.6° | 107.3° |
O10 | C09 | H4 | 113.9° | 110.0° |
C11 | C14 | O15 | 111.5° | 110.9° |
C11 | C14 | C16 | 104.9° | 102.1° |
C14 | C11 | H5 | 112.1° | 110.6° |
C11 | C14 | H9 | 112.6° | 110.9° |
C05 | C09 | C16 | 112.6° | 109.9° |
C09 | C05 | C04 | 121.8° | 120.5° |
C09 | C05 | C06 | 120.1° | 120.4° |
C05 | C09 | H4 | 109.9° | 109.9° |
C09 | C16 | C14 | 102.2° | 104.2° |
C09 | C16 | O17 | 113.3° | 110.5° |
C16 | C09 | H4 | 109.2° | 109.9° |
C09 | C16 | H11 | 108.7° | 110.5° |
O15 | C14 | C16 | 109.9° | 110.9° |
O15 | C14 | H9 | 108.9° | 110.8° |
C14 | O15 | H10 | 109.5° | 114.0° |
C14 | C16 | O17 | 111.5° | 110.5° |
C16 | C14 | H9 | 108.9° | 111.0° |
C14 | C16 | H11 | 109.3° | 110.5° |
C04 | C05 | C06 | 118.1° | 119.1° |
C05 | C04 | N03 | 120.4° | 119.7° |
C05 | C04 | H1 | 119.8° | 120.1° |
C05 | C06 | O07 | 119.9° | 120.3° |
C05 | C06 | N08 | 120.9° | 119.4° |
O07 | C06 | N08 | 119.2° | 120.3° |
C04 | N03 | C02 | 121.1° | 120.6° |
N03 | C04 | H1 | 119.8° | 120.2° |
C04 | N03 | H13 | 119.5° | 119.7° |
C06 | N08 | C02 | 121.2° | 120.2° |
C06 | N08 | H3 | 119.4° | 119.9° |
N03 | C02 | N08 | 118.5° | 121.0° |
N03 | C02 | O01 | 121.7° | 119.6° |
C02 | N03 | H13 | 119.4° | 119.7° |
N08 | C02 | O01 | 119.8° | 119.5° |
C02 | N08 | H3 | 119.4° | 119.9° |
O17 | C16 | H11 | 111.5° | 110.5° |
C16 | O17 | H12 | 109.5° | 114.0° |
H6 | C12 | H7 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O13 | C12 | C11 | H6 | 120.0° | 120.0° |
O13 | C12 | C11 | H7 | 120.0° | 120.0° |
O13 | C12 | C11 | O10 | 50.9° | 66.5° |
O13 | C12 | C11 | C14 | 168.1° | 179.5° |
O13 | C12 | C11 | H5 | 66.6° | 56.5° |
O13 | C12 | H6 | H7 | 119.9° | 120.0° |
C12 | C11 | O10 | C14 | 122.4° | 118.5° |
C12 | C11 | O10 | H5 | 118.1° | 123.0° |
C12 | C11 | O10 | C09 | 174.7° | 158.6° |
C12 | C11 | C14 | H5 | 123.3° | 122.9° |
C12 | C11 | C14 | O15 | 94.9° | 86.3° |
C12 | C11 | C14 | C16 | 146.2° | 155.6° |
C11 | C12 | H6 | H7 | 119.9° | 120.0° |
C11 | C12 | O13 | H8 | 180.0° | 179.9° |
C12 | C11 | C14 | H9 | 27.9° | 37.3° |
O10 | C11 | C14 | H5 | 116.3° | 118.6° |
C11 | O10 | C09 | C05 | 168.0° | 146.0° |
C11 | O10 | C09 | C16 | 48.8° | 26.5° |
O10 | C11 | C14 | O15 | 144.7° | 155.3° |
O10 | C11 | C14 | C16 | 25.8° | 37.1° |
C11 | O10 | C09 | H4 | 67.9° | 92.9° |
O10 | C11 | C12 | H6 | 69.1° | 173.5° |
O10 | C11 | C12 | H7 | 171.0° | 53.5° |
O10 | C11 | C14 | H9 | 92.5° | 81.2° |
C09 | O10 | C11 | C14 | 52.3° | 40.1° |
O10 | C09 | C05 | C16 | 111.6° | 117.8° |
O10 | C09 | C05 | H4 | 126.4° | 121.2° |
O10 | C09 | C16 | H4 | 120.2° | 119.5° |
O10 | C09 | C16 | C14 | 36.3° | 2.0° |
O10 | C09 | C05 | C04 | 51.5° | 127.2° |
O10 | C09 | C05 | C06 | 127.6° | 52.8° |
O10 | C09 | C16 | O17 | 156.4° | 120.8° |
C09 | O10 | C11 | H5 | 67.1° | 78.4° |
O10 | C09 | C16 | H11 | 79.2° | 116.7° |
C11 | C14 | C16 | C09 | 1.9° | 20.9° |
C11 | C14 | O15 | C16 | 115.9° | 112.7° |
C11 | C14 | O15 | H9 | 124.9° | 123.7° |
C11 | C14 | C16 | H9 | 120.8° | 118.3° |
C11 | C14 | C16 | O17 | 123.2° | 97.8° |
C14 | C11 | C12 | H6 | 48.1° | 59.5° |
C14 | C11 | C12 | H7 | 71.8° | 60.5° |
C11 | C14 | O15 | H10 | 180.0° | 61.5° |
C11 | C14 | C16 | H11 | 113.2° | 139.6° |
C05 | C09 | C16 | H4 | 122.4° | 121.1° |
C05 | C09 | C16 | C14 | 153.7° | 121.4° |
C09 | C05 | C04 | C06 | 179.1° | 180.0° |
C09 | C05 | C06 | O07 | 0.5° | 0.0° |
C09 | C05 | C04 | N03 | 179.7° | 179.9° |
C09 | C05 | C06 | N08 | 179.6° | 179.8° |
C05 | C09 | C16 | O17 | 86.2° | 119.8° |
C09 | C05 | C04 | H1 | 0.3° | 0.0° |
C05 | C09 | C16 | H11 | 38.2° | 2.7° |
C09 | C16 | C14 | O15 | 118.1° | 139.1° |
C09 | C16 | C14 | O17 | 121.3° | 118.7° |
C09 | C16 | C14 | H11 | 115.0° | 118.7° |
C16 | C09 | C05 | C04 | 60.0° | 115.0° |
C16 | C09 | C05 | C06 | 120.9° | 65.0° |
C09 | C16 | O17 | H11 | 122.9° | 122.6° |
C09 | C16 | C14 | H9 | 122.6° | 97.3° |
C09 | C16 | O17 | H12 | 180.0° | 180.0° |
O15 | C14 | C16 | H9 | 119.3° | 123.6° |
O15 | C14 | C16 | O17 | 3.2° | 20.4° |
O15 | C14 | C11 | H5 | 28.3° | 36.7° |
O15 | C14 | C16 | H11 | 126.9° | 102.2° |
C14 | C16 | O17 | H11 | 122.4° | 122.6° |
C14 | C16 | C09 | H4 | 83.8° | 117.5° |
C16 | C14 | C11 | H5 | 90.5° | 81.5° |
C16 | C14 | O15 | H10 | 64.1° | 174.1° |
C14 | C16 | O17 | H12 | 65.3° | 65.2° |
C04 | C05 | C06 | O07 | 179.6° | 180.0° |
C05 | C04 | N03 | H1 | 180.0° | 179.9° |
C04 | C05 | C06 | N08 | 1.3° | 0.2° |
C05 | C04 | N03 | C02 | 0.8° | 0.1° |
C04 | C05 | C09 | H4 | 177.9° | 6.0° |
C05 | C04 | N03 | H13 | 179.3° | 180.0° |
C05 | C06 | O07 | N08 | 179.2° | 179.8° |
C06 | C05 | C04 | N03 | 1.2° | 0.1° |
C05 | C06 | N08 | C02 | 0.9° | 0.4° |
C06 | C05 | C04 | H1 | 178.8° | 180.0° |
C05 | C06 | N08 | H3 | 179.2° | 180.0° |
C06 | C05 | C09 | H4 | 1.2° | 174.0° |
O07 | C06 | N08 | C02 | 180.0° | 179.8° |
O07 | C06 | N08 | H3 | 0.0° | 0.2° |
C04 | N03 | C02 | H13 | 180.0° | 179.9° |
C04 | N03 | C02 | N08 | 0.3° | 0.2° |
C04 | N03 | C02 | O01 | 178.5° | 180.0° |
C06 | N08 | C02 | N03 | 0.4° | 0.5° |
C06 | N08 | C02 | H3 | 180.0° | 179.5° |
C06 | N08 | C02 | O01 | 178.4° | 179.8° |
N03 | C02 | N08 | O01 | 178.8° | 179.8° |
C02 | N03 | C04 | H1 | 179.2° | 180.0° |
N03 | C02 | N08 | H3 | 179.7° | 180.0° |
N08 | C02 | N03 | H13 | 179.7° | 179.7° |
O01 | C02 | N08 | H3 | 1.5° | 0.2° |
O01 | C02 | N03 | H13 | 1.5° | 0.1° |
O17 | C16 | C09 | H4 | 36.2° | 1.2° |
O17 | C16 | C14 | H9 | 116.1° | 143.9° |
H1 | C04 | N03 | H13 | 0.7° | 0.1° |
H4 | C09 | C16 | H11 | 160.7° | 123.8° |
H5 | C11 | C12 | H6 | 173.3° | 63.5° |
H5 | C11 | C12 | H7 | 53.4° | 176.5° |
H5 | C11 | C14 | H9 | 151.2° | 160.2° |
H6 | C12 | O13 | H8 | 60.0° | 60.0° |
H7 | C12 | O13 | H8 | 60.0° | 60.0° |
H9 | C14 | O15 | H10 | 55.1° | 62.2° |
H9 | C14 | C16 | H11 | 7.6° | 21.3° |
H11 | C16 | O17 | H12 | 57.1° | 57.4° |