MEF
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
OE2 | CD | doub | 1.21Å | 1.23Å | |
CG | CD | sing | 1.51Å | 1.53Å | |
CD | OE1 | sing | 1.34Å | 1.33Å | |
OE1 | HOE1 | sing | 0.97Å | 0.95Å | |
CB | CG | sing | 1.53Å | 1.54Å | |
CG | HG | sing | 1.09Å | 1.10Å | |
CG | HGA | sing | 1.09Å | 1.10Å | |
CA | CB | sing | 1.53Å | 1.55Å | |
CB | HB | sing | 1.09Å | 1.10Å | |
CB | HBA | sing | 1.09Å | 1.10Å | |
CA | N | sing | 1.47Å | 1.45Å | |
CA | CT | sing | 1.51Å | 1.51Å | |
CA | HA | sing | 1.09Å | 1.10Å | |
O2 | CT | doub | 1.21Å | 1.22Å | |
CT | O1 | sing | 1.34Å | 1.35Å | |
O1 | HO1 | sing | 0.97Å | 0.95Å | |
C | N | sing | 1.35Å | 1.33Å | |
N | HN | sing | 0.97Å | 1.00Å | |
O | C | doub | 1.22Å | 1.22Å | |
C | C11 | sing | 1.48Å | 1.50Å | |
CM | N10 | sing | 1.49Å | 1.48Å | |
C9 | N10 | sing | 1.49Å | 1.50Å | |
C14 | N10 | sing | 1.39Å | 1.51Å | |
N5 | CM | sing | 1.46Å | 1.50Å | |
CM | HM | sing | 1.09Å | 1.10Å | |
CM | HMA | sing | 1.09Å | 1.10Å | |
C4A | N5 | sing | 1.40Å | 1.36Å | |
N5 | C6 | sing | 1.48Å | 1.50Å | |
C6 | C9 | sing | 1.54Å | 1.52Å | |
C9 | H9 | sing | 1.09Å | 1.10Å | |
C9 | H9A | sing | 1.09Å | 1.10Å | |
C7 | C6 | sing | 1.53Å | 1.48Å | |
C6 | H6 | sing | 1.09Å | 1.10Å | |
N8 | C7 | sing | 1.47Å | 1.49Å | |
C7 | H7 | sing | 1.09Å | 1.10Å | |
C7 | H7A | sing | 1.09Å | 1.10Å | |
C8A | N8 | sing | 1.38Å | 1.35Å | |
N8 | HN8 | sing | 0.97Å | 1.00Å | |
N1 | C8A | sing | 1.34Å | 1.35Å | |
C8A | C4A | doub | 1.40Å | 1.39Å | |
C4 | C4A | sing | 1.39Å | 1.41Å | |
C2 | N1 | doub | 1.32Å | 1.35Å | |
NA2 | C2 | sing | 1.37Å | 1.33Å | |
C2 | N3 | sing | 1.36Å | 1.35Å | |
NA2 | HNA2 | sing | 0.97Å | 1.00Å | |
NA2 | HNAA | sing | 0.97Å | 1.00Å | |
N3 | C4 | sing | 1.35Å | 1.35Å | |
N3 | HN3 | sing | 0.97Å | 1.00Å | |
C4 | O4 | doub | 1.22Å | 1.25Å | |
C16 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
C11 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
C12 | H12 | sing | 1.08Å | 1.08Å | |
C14 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
C13 | H13 | sing | 1.08Å | 1.08Å | |
C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
C16 | H16 | sing | 1.08Å | 1.08Å | |
C15 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
C15 | H15 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
OE2 | CD | CG | 123.1° | 120.0° |
OE2 | CD | OE1 | 116.2° | 120.0° |
CG | CD | OE1 | 120.8° | 120.0° |
CD | CG | CB | 113.0° | 109.5° |
CD | CG | HG | 108.3° | 109.5° |
CD | CG | HGA | 107.5° | 109.4° |
CD | OE1 | HOE1 | 109.5° | 117.0° |
CB | CG | HG | 108.3° | 109.5° |
CB | CG | HGA | 107.5° | 109.4° |
CG | CB | CA | 114.0° | 109.5° |
CG | CB | HB | 108.0° | 109.5° |
CG | CB | HBA | 107.0° | 109.4° |
HG | CG | HGA | 112.3° | 109.5° |
CA | CB | HB | 108.0° | 109.5° |
CA | CB | HBA | 107.0° | 109.5° |
CB | CA | N | 110.0° | 109.5° |
CB | CA | CT | 114.6° | 109.5° |
CB | CA | HA | 105.6° | 109.5° |
HB | CB | HBA | 113.0° | 109.5° |
N | CA | CT | 110.0° | 109.5° |
N | CA | HA | 110.6° | 109.4° |
CA | N | C | 120.1° | 120.0° |
CA | N | HN | 120.0° | 120.0° |
CT | CA | HA | 105.7° | 109.5° |
CA | CT | O2 | 114.9° | 120.0° |
CA | CT | O1 | 124.4° | 120.0° |
O2 | CT | O1 | 120.7° | 120.0° |
CT | O1 | HO1 | 109.5° | 117.0° |
C | N | HN | 120.0° | 120.0° |
N | C | O | 122.9° | 120.0° |
N | C | C11 | 118.0° | 120.0° |
O | C | C11 | 119.2° | 119.9° |
C | C11 | C16 | 118.6° | 120.1° |
C | C11 | C12 | 120.8° | 120.1° |
CM | N10 | C9 | 106.4° | 103.4° |
CM | N10 | C14 | 106.1° | 111.0° |
N10 | CM | N5 | 100.4° | 106.6° |
N10 | CM | HM | 112.6° | 110.1° |
N10 | CM | HMA | 114.5° | 110.0° |
C9 | N10 | C14 | 114.6° | 111.0° |
N10 | C9 | C6 | 104.5° | 102.3° |
N10 | C9 | H9 | 111.2° | 110.8° |
N10 | C9 | H9A | 112.3° | 110.8° |
N10 | C14 | C13 | 116.7° | 120.0° |
N10 | C14 | C15 | 123.3° | 119.9° |
N5 | CM | HM | 112.6° | 110.0° |
N5 | CM | HMA | 114.5° | 110.2° |
CM | N5 | C4A | 129.8° | 130.4° |
CM | N5 | C6 | 103.7° | 107.9° |
HM | CM | HMA | 102.7° | 110.0° |
C4A | N5 | C6 | 126.4° | 121.6° |
N5 | C4A | C8A | 116.7° | 117.3° |
N5 | C4A | C4 | 126.0° | 123.2° |
N5 | C6 | C9 | 105.0° | 104.5° |
N5 | C6 | C7 | 107.6° | 106.1° |
N5 | C6 | H6 | 115.4° | 111.3° |
C6 | C9 | H9 | 111.2° | 110.8° |
C6 | C9 | H9A | 112.3° | 111.0° |
C9 | C6 | C7 | 114.7° | 111.4° |
C9 | C6 | H6 | 108.5° | 111.2° |
H9 | C9 | H9A | 105.7° | 110.8° |
C7 | C6 | H6 | 106.0° | 111.9° |
C6 | C7 | N8 | 106.9° | 108.2° |
C6 | C7 | H7 | 110.3° | 109.7° |
C6 | C7 | H7A | 110.9° | 109.7° |
N8 | C7 | H7 | 110.4° | 109.7° |
N8 | C7 | H7A | 110.9° | 109.7° |
C7 | N8 | C8A | 120.1° | 121.1° |
C7 | N8 | HN8 | 106.1° | 119.5° |
H7 | C7 | H7A | 107.5° | 109.8° |
C8A | N8 | HN8 | 106.0° | 119.4° |
N8 | C8A | N1 | 120.3° | 121.0° |
N8 | C8A | C4A | 118.2° | 120.0° |
N1 | C8A | C4A | 121.5° | 119.1° |
C8A | N1 | C2 | 119.3° | 121.1° |
C8A | C4A | C4 | 117.3° | 119.6° |
C4A | C4 | N3 | 119.5° | 118.4° |
C4A | C4 | O4 | 121.5° | 120.8° |
N1 | C2 | NA2 | 118.5° | 119.0° |
N1 | C2 | N3 | 121.6° | 121.9° |
NA2 | C2 | N3 | 120.0° | 119.1° |
C2 | NA2 | HNA2 | 110.1° | 120.0° |
C2 | NA2 | HNAA | 124.9° | 120.0° |
C2 | N3 | C4 | 120.9° | 120.0° |
C2 | N3 | HN3 | 119.5° | 120.0° |
HNA2 | NA2 | HNAA | 125.0° | 120.0° |
C4 | N3 | HN3 | 119.5° | 120.0° |
N3 | C4 | O4 | 119.0° | 120.8° |
C16 | C11 | C12 | 120.6° | 119.9° |
C11 | C16 | C15 | 119.3° | 119.9° |
C11 | C16 | H16 | 120.3° | 120.0° |
C11 | C12 | C13 | 119.9° | 119.9° |
C11 | C12 | H12 | 120.1° | 120.1° |
C13 | C12 | H12 | 120.0° | 120.0° |
C12 | C13 | C14 | 119.9° | 120.1° |
C12 | C13 | H13 | 120.1° | 120.0° |
C14 | C13 | H13 | 120.1° | 119.9° |
C13 | C14 | C15 | 120.0° | 120.1° |
C15 | C16 | H16 | 120.4° | 120.1° |
C16 | C15 | C14 | 120.3° | 120.1° |
C16 | C15 | H15 | 119.9° | 119.9° |
C14 | C15 | H15 | 119.8° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
OE2 | CD | CG | OE1 | 179.2° | 179.8° |
OE2 | CD | OE1 | HOE1 | 0.0° | 0.0° |
OE2 | CD | CG | CB | 1.6° | 0.1° |
OE2 | CD | CG | HG | 118.4° | 120.0° |
OE2 | CD | CG | HGA | 120.0° | 120.0° |
CG | CD | OE1 | HOE1 | 179.3° | 179.8° |
CD | CG | CB | HG | 120.0° | 120.0° |
CD | CG | CB | HGA | 118.5° | 119.9° |
CD | CG | HG | HGA | 118.6° | 120.0° |
CD | CG | CB | CA | 147.1° | 180.0° |
CD | CG | CB | HB | 27.1° | 60.0° |
CD | CG | CB | HBA | 94.9° | 60.0° |
OE1 | CD | CG | CB | 177.7° | 179.7° |
OE1 | CD | CG | HG | 62.3° | 60.3° |
OE1 | CD | CG | HGA | 59.2° | 59.8° |
CB | CG | HG | HGA | 118.5° | 120.0° |
CG | CB | CA | HB | 120.0° | 120.0° |
CG | CB | CA | HBA | 118.0° | 120.0° |
CG | CB | HB | HBA | 118.2° | 119.9° |
CG | CB | CA | N | 61.1° | 64.9° |
CG | CB | CA | CT | 63.5° | 175.0° |
CG | CB | CA | HA | 179.4° | 55.0° |
HG | CG | CB | CA | 92.9° | 60.0° |
HG | CG | CB | HB | 147.1° | NaN° |
HG | CG | CB | HBA | 25.1° | 60.0° |
HGA | CG | CB | CA | 28.7° | 60.0° |
HGA | CG | CB | HB | 91.3° | 60.0° |
HGA | CG | CB | HBA | 146.7° | 179.9° |
CA | CB | HB | HBA | 118.1° | 120.0° |
CB | CA | N | CT | 127.2° | 120.0° |
CB | CA | N | HA | 116.4° | 120.0° |
CB | CA | CT | HA | 115.9° | 120.1° |
CB | CA | CT | O2 | 69.3° | 120.0° |
CB | CA | CT | O1 | 111.0° | 60.0° |
CB | CA | N | C | 86.6° | 155.0° |
CB | CA | N | HN | 93.3° | 25.1° |
HB | CB | CA | N | 58.9° | 175.1° |
HB | CB | CA | CT | 176.5° | 55.0° |
HB | CB | CA | HA | 60.5° | 65.0° |
HBA | CB | CA | N | 179.1° | 55.0° |
HBA | CB | CA | CT | 54.5° | 65.0° |
HBA | CB | CA | HA | 61.4° | 174.9° |
N | CA | CT | HA | 119.5° | 119.9° |
N | CA | CT | O2 | 166.0° | 0.0° |
N | CA | CT | O1 | 13.6° | 180.0° |
CA | N | C | HN | 180.0° | 179.9° |
CA | N | C | O | 3.5° | 0.1° |
CA | N | C | C11 | 175.8° | 180.0° |
CA | CT | O2 | O1 | 179.7° | 180.0° |
CA | CT | O1 | HO1 | 179.6° | 180.0° |
CT | CA | N | C | 146.2° | 84.9° |
CT | CA | N | HN | 33.9° | 94.9° |
HA | CA | CT | O2 | 46.6° | 119.9° |
HA | CA | CT | O1 | 133.1° | 60.1° |
HA | CA | N | C | 29.7° | 35.0° |
HA | CA | N | HN | 150.3° | 145.1° |
O2 | CT | O1 | HO1 | 0.0° | 0.0° |
N | C | O | C11 | 179.2° | 180.0° |
N | C | C11 | C16 | 157.9° | 0.3° |
N | C | C11 | C12 | 22.1° | 180.0° |
HN | N | C | O | 176.5° | 180.0° |
HN | N | C | C11 | 4.3° | 0.1° |
O | C | C11 | C16 | 22.9° | 179.7° |
O | C | C11 | C12 | 157.1° | 0.0° |
C | C11 | C16 | C12 | 180.0° | 179.7° |
C | C11 | C12 | C13 | 178.9° | 180.0° |
C | C11 | C12 | H12 | 1.1° | 0.0° |
C | C11 | C16 | C15 | 179.0° | 180.0° |
C | C11 | C16 | H16 | 1.0° | 0.0° |
CM | N10 | C9 | C14 | 116.9° | 119.1° |
N10 | CM | N5 | HM | 120.0° | 119.3° |
N10 | CM | N5 | HMA | 123.1° | 119.3° |
N10 | CM | HM | HMA | 123.7° | 121.4° |
N10 | CM | N5 | C4A | 138.8° | 171.3° |
N10 | CM | N5 | C6 | 44.4° | 12.9° |
CM | N10 | C9 | C6 | 19.4° | 39.1° |
CM | N10 | C9 | H9 | 100.6° | 157.3° |
CM | N10 | C9 | H9A | 141.2° | 79.2° |
CM | N10 | C14 | C13 | 74.2° | 119.9° |
CM | N10 | C14 | C15 | 104.1° | 59.9° |
C9 | N10 | CM | N5 | 39.3° | 32.9° |
C9 | N10 | CM | HM | 159.3° | 86.3° |
C9 | N10 | CM | HMA | 83.8° | 152.3° |
N10 | C9 | C6 | N5 | 8.6° | 31.4° |
N10 | C9 | C6 | H9 | 120.0° | 118.2° |
N10 | C9 | C6 | H9A | 121.9° | 118.3° |
N10 | C9 | H9 | H9A | 122.0° | 123.4° |
N10 | C9 | C6 | C7 | 126.5° | 145.5° |
N10 | C9 | C6 | H6 | 115.3° | 88.8° |
C9 | N10 | C14 | C13 | 168.6° | 5.5° |
C9 | N10 | C14 | C15 | 13.0° | 174.3° |
C14 | N10 | CM | N5 | 83.2° | 152.0° |
C14 | N10 | CM | HM | 36.8° | 32.7° |
C14 | N10 | CM | HMA | 153.7° | 88.6° |
C14 | N10 | C9 | C6 | 97.6° | 158.2° |
C14 | N10 | C9 | H9 | 142.4° | 83.6° |
C14 | N10 | C9 | H9A | 24.3° | 39.9° |
N10 | C14 | C13 | C12 | 179.8° | 180.0° |
N10 | C14 | C13 | C15 | 178.4° | 179.8° |
N10 | C14 | C13 | H13 | 0.3° | 0.0° |
N10 | C14 | C15 | C16 | 179.8° | 180.0° |
N10 | C14 | C15 | H15 | 0.2° | 0.0° |
N5 | CM | HM | HMA | 123.7° | 121.5° |
CM | N5 | C4A | C6 | 176.1° | 175.4° |
CM | N5 | C6 | C9 | 33.2° | 11.7° |
CM | N5 | C6 | C7 | 155.8° | 129.5° |
CM | N5 | C6 | H6 | 86.2° | 108.5° |
CM | N5 | C4A | C8A | 176.8° | 156.1° |
CM | N5 | C4A | C4 | 3.6° | 23.7° |
HM | CM | N5 | C4A | 18.8° | 69.4° |
HM | CM | N5 | C6 | 164.4° | 106.4° |
HMA | CM | N5 | C4A | 98.0° | 52.0° |
HMA | CM | N5 | C6 | 78.7° | 132.2° |
C4A | N5 | C6 | C9 | 149.9° | 164.6° |
C4A | N5 | C6 | C7 | 27.3° | 46.8° |
C4A | N5 | C6 | H6 | 90.7° | 75.2° |
N5 | C4A | C8A | N8 | 0.3° | 0.8° |
N5 | C4A | C8A | N1 | 179.1° | 179.2° |
N5 | C4A | C8A | C4 | 179.7° | 179.8° |
N5 | C4A | C4 | N3 | 179.2° | 179.6° |
N5 | C4A | C4 | O4 | 0.7° | 0.4° |
N5 | C6 | C9 | C7 | 117.9° | 114.1° |
N5 | C6 | C9 | H6 | 123.9° | 120.2° |
N5 | C6 | C9 | H9 | 128.7° | 149.6° |
N5 | C6 | C9 | H9A | 113.2° | 86.9° |
N5 | C6 | C7 | H6 | 124.0° | 121.6° |
N5 | C6 | C7 | N8 | 48.4° | 54.6° |
N5 | C6 | C7 | H7 | 168.4° | 174.3° |
N5 | C6 | C7 | H7A | 72.6° | 65.1° |
C6 | N5 | C4A | C8A | 0.7° | 19.3° |
C6 | N5 | C4A | C4 | 179.7° | 160.9° |
C6 | C9 | H9 | H9A | 122.0° | 123.6° |
C9 | C6 | C7 | H6 | 119.6° | 125.3° |
C9 | C6 | C7 | N8 | 164.8° | 167.7° |
C9 | C6 | C7 | H7 | 75.2° | 72.6° |
C9 | C6 | C7 | H7A | 43.8° | 48.0° |
H9 | C9 | C6 | C7 | 113.5° | 96.3° |
H9 | C9 | C6 | H6 | 4.7° | 29.4° |
H9A | C9 | C6 | C7 | 4.6° | 27.3° |
H9A | C9 | C6 | H6 | 122.8° | 152.9° |
C6 | C7 | N8 | H7 | 120.0° | 119.7° |
C6 | C7 | N8 | H7A | 121.0° | 119.7° |
C6 | C7 | H7 | H7A | 121.0° | 120.6° |
C6 | C7 | N8 | C8A | 55.4° | 43.9° |
C6 | C7 | N8 | HN8 | 64.6° | 136.0° |
H6 | C6 | C7 | N8 | 75.6° | 67.0° |
H6 | C6 | C7 | H7 | 44.4° | 52.6° |
H6 | C6 | C7 | H7A | 163.4° | 173.3° |
N8 | C7 | H7 | H7A | 121.0° | 120.6° |
C7 | N8 | C8A | HN8 | 120.0° | 179.9° |
C7 | N8 | C8A | N1 | 150.0° | 164.6° |
C7 | N8 | C8A | C4A | 29.4° | 15.5° |
H7 | C7 | N8 | C8A | 175.4° | 163.5° |
H7 | C7 | N8 | HN8 | 55.4° | 16.4° |
H7A | C7 | N8 | C8A | 65.6° | 75.8° |
H7A | C7 | N8 | HN8 | 174.4° | 104.3° |
N8 | C8A | N1 | C4A | 179.4° | 179.9° |
N8 | C8A | C4A | C4 | 180.0° | 179.3° |
N8 | C8A | N1 | C2 | 179.8° | 179.4° |
HN8 | N8 | C8A | N1 | 90.0° | 15.5° |
HN8 | N8 | C8A | C4A | 90.6° | 164.4° |
N1 | C8A | C4A | C4 | 0.6° | 0.6° |
C8A | N1 | C2 | NA2 | 179.3° | 179.9° |
C8A | N1 | C2 | N3 | 0.8° | 0.1° |
C4A | C8A | N1 | C2 | 0.8° | 0.5° |
C8A | C4A | C4 | N3 | 0.4° | 0.2° |
C8A | C4A | C4 | O4 | 179.6° | 179.8° |
C4A | C4 | N3 | C2 | 0.5° | 0.2° |
C4A | C4 | N3 | O4 | 179.9° | 179.9° |
C4A | C4 | N3 | HN3 | 179.5° | 179.8° |
N1 | C2 | NA2 | N3 | 179.9° | 180.0° |
N1 | C2 | NA2 | HNA2 | 180.0° | 0.0° |
N1 | C2 | NA2 | HNAA | 0.0° | 180.0° |
N1 | C2 | N3 | C4 | 0.7° | 0.2° |
N1 | C2 | N3 | HN3 | 179.3° | 179.7° |
C2 | NA2 | HNA2 | HNAA | 180.0° | 180.0° |
NA2 | C2 | N3 | C4 | 179.4° | 179.7° |
NA2 | C2 | N3 | HN3 | 0.6° | 0.4° |
N3 | C2 | NA2 | HNA2 | 0.1° | 180.0° |
N3 | C2 | NA2 | HNAA | 179.9° | 0.0° |
C2 | N3 | C4 | HN3 | 180.0° | 179.9° |
C2 | N3 | C4 | O4 | 179.6° | 179.8° |
HN3 | N3 | C4 | O4 | 0.4° | 0.3° |
C16 | C11 | C12 | C13 | 1.1° | 0.3° |
C16 | C11 | C12 | H12 | 178.9° | 179.8° |
C11 | C16 | C15 | H16 | 180.0° | 180.0° |
C11 | C16 | C15 | C14 | 0.3° | 0.0° |
C11 | C16 | C15 | H15 | 179.7° | 180.0° |
C11 | C12 | C13 | H12 | 180.0° | 180.0° |
C11 | C12 | C13 | C14 | 0.1° | 0.0° |
C11 | C12 | C13 | H13 | 180.0° | 180.0° |
C12 | C11 | C16 | C15 | 1.0° | 0.3° |
C12 | C11 | C16 | H16 | 179.0° | 179.8° |
C12 | C13 | C14 | H13 | 180.0° | 180.0° |
C12 | C13 | C14 | C15 | 1.3° | 0.2° |
H12 | C12 | C13 | C14 | 179.9° | 180.0° |
H12 | C12 | C13 | H13 | 0.0° | 0.0° |
C13 | C14 | C15 | C16 | 1.5° | 0.2° |
C13 | C14 | C15 | H15 | 178.5° | 179.8° |
H13 | C13 | C14 | C15 | 178.7° | 179.8° |
C16 | C15 | C14 | H15 | 180.0° | 180.0° |
H16 | C16 | C15 | C14 | 179.7° | 180.0° |
H16 | C16 | C15 | H15 | 0.3° | 0.0° |