MHF
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N1 | C2 | sing | 1.36Å | 1.36Å | Aromatic |
N1 | C8A | sing | 1.37Å | 1.41Å | Aromatic |
N1 | HN1 | sing | 0.97Å | 1.02Å | |
C2 | NA2 | sing | 1.37Å | 1.34Å | |
C2 | N3 | doub | 1.32Å | 1.35Å | Aromatic |
NA2 | HN21 | sing | 0.97Å | 1.02Å | |
NA2 | HN22 | sing | 0.97Å | 1.02Å | |
N3 | C4 | sing | 1.34Å | 1.45Å | Aromatic |
C4 | O4 | doub | 1.22Å | 1.25Å | |
C4 | C4A | sing | 1.40Å | 1.42Å | Aromatic |
C4A | N5 | sing | 1.40Å | 1.41Å | |
C4A | C8A | doub | 1.37Å | 1.45Å | Aromatic |
N5 | C6 | sing | 1.48Å | 1.46Å | |
N5 | C11 | sing | 1.48Å | 1.26Å | |
C6 | C7 | sing | 1.53Å | 1.45Å | |
C6 | C9 | sing | 1.54Å | 1.48Å | |
C6 | H6 | sing | 1.09Å | 1.12Å | |
C7 | N8 | sing | 1.47Å | 1.51Å | |
C7 | H71 | sing | 1.09Å | 1.12Å | |
C7 | H72 | sing | 1.09Å | 1.11Å | |
N8 | C8A | sing | 1.38Å | 1.39Å | |
N8 | H8 | sing | 0.97Å | 1.02Å | |
C9 | N10 | sing | 1.49Å | 1.43Å | |
C9 | H91 | sing | 1.09Å | 1.11Å | |
C9 | H92 | sing | 1.09Å | 1.12Å | |
N10 | C11 | sing | 1.49Å | 1.38Å | |
N10 | C15 | sing | 1.39Å | 1.38Å | |
C11 | H111 | sing | 1.09Å | 1.12Å | |
C11 | H112 | sing | 1.09Å | 1.11Å | |
C12 | C13 | doub | 1.40Å | 1.38Å | Aromatic |
C12 | C17 | sing | 1.40Å | 1.42Å | Aromatic |
C12 | C | sing | 1.47Å | 1.54Å | |
C13 | C14 | sing | 1.38Å | 1.36Å | Aromatic |
C13 | H13 | sing | 1.08Å | 1.10Å | |
C14 | C15 | doub | 1.39Å | 1.41Å | Aromatic |
C14 | H14 | sing | 1.08Å | 1.10Å | |
C15 | C16 | sing | 1.39Å | 1.44Å | Aromatic |
C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
C16 | H16 | sing | 1.08Å | 1.10Å | |
C17 | H17 | sing | 1.08Å | 1.10Å | |
C | O | doub | 1.22Å | 1.31Å | |
C | N | sing | 1.35Å | 1.32Å | |
N | CA | sing | 1.47Å | 1.49Å | |
N | HN | sing | 0.97Å | 1.02Å | |
CA | CB | sing | 1.53Å | 1.56Å | |
CA | CT | sing | 1.51Å | 1.59Å | |
CA | HA | sing | 1.09Å | 1.11Å | |
CB | CG | sing | 1.53Å | 1.53Å | |
CB | HB1 | sing | 1.09Å | 1.11Å | |
CB | HB2 | sing | 1.09Å | 1.12Å | |
CG | CD | sing | 1.51Å | 1.50Å | |
CG | HG1 | sing | 1.09Å | 1.12Å | |
CG | HG2 | sing | 1.09Å | 1.11Å | |
CD | OE1 | doub | 1.21Å | 1.30Å | |
CD | OE2 | sing | 1.34Å | 1.28Å | |
OE2 | HOE2 | sing | 0.97Å | 0.95Å | |
CT | O1 | doub | 1.21Å | 1.29Å | |
CT | O2 | sing | 1.34Å | 1.28Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | N1 | C8A | 117.0° | 120.1° |
C2 | N1 | HN1 | 109.4° | 119.9° |
N1 | C2 | NA2 | 115.3° | 119.2° |
N1 | C2 | N3 | 126.6° | 121.6° |
C8A | N1 | HN1 | 109.5° | 120.0° |
N1 | C8A | C4A | 122.4° | 118.6° |
N1 | C8A | N8 | 117.2° | 121.1° |
NA2 | C2 | N3 | 118.1° | 119.2° |
C2 | NA2 | HN21 | 115.3° | 120.0° |
C2 | NA2 | HN22 | 110.1° | 120.0° |
C2 | N3 | C4 | 116.9° | 120.9° |
HN21 | NA2 | HN22 | 110.1° | 120.0° |
N3 | C4 | O4 | 117.7° | 120.4° |
N3 | C4 | C4A | 121.3° | 119.3° |
O4 | C4 | C4A | 120.9° | 120.4° |
C4 | C4A | N5 | 125.9° | 123.1° |
C4 | C4A | C8A | 115.8° | 119.6° |
N5 | C4A | C8A | 117.8° | 117.3° |
C4A | N5 | C6 | 114.8° | 122.2° |
C4A | N5 | C11 | 135.9° | 131.6° |
C4A | C8A | N8 | 120.3° | 120.4° |
C6 | N5 | C11 | 106.2° | 106.1° |
N5 | C6 | C7 | 110.3° | 106.0° |
N5 | C6 | C9 | 105.4° | 106.0° |
N5 | C6 | H6 | 114.3° | 111.2° |
N5 | C11 | N10 | 112.4° | 104.3° |
N5 | C11 | H111 | 111.1° | 110.6° |
N5 | C11 | H112 | 111.1° | 110.1° |
C7 | C6 | C9 | 116.5° | 111.3° |
C7 | C6 | H6 | 102.8° | 111.0° |
C6 | C7 | N8 | 107.8° | 108.1° |
C6 | C7 | H71 | 112.8° | 109.7° |
C6 | C7 | H72 | 112.9° | 109.8° |
C9 | C6 | H6 | 107.9° | 111.0° |
C6 | C9 | N10 | 102.9° | 104.5° |
C6 | C9 | H91 | 114.7° | 110.5° |
C6 | C9 | H92 | 114.7° | 110.5° |
N8 | C7 | H71 | 112.8° | 109.7° |
N8 | C7 | H72 | 112.9° | 109.7° |
C7 | N8 | C8A | 118.7° | 121.2° |
C7 | N8 | H8 | 108.9° | 119.3° |
H71 | C7 | H72 | 97.6° | 109.8° |
C8A | N8 | H8 | 108.9° | 119.4° |
N10 | C9 | H91 | 114.7° | 110.4° |
N10 | C9 | H92 | 114.7° | 110.4° |
C9 | N10 | C11 | 107.2° | 103.3° |
C9 | N10 | C15 | 121.1° | 106.7° |
H91 | C9 | H92 | 95.8° | 110.5° |
C11 | N10 | C15 | 131.2° | 106.7° |
N10 | C11 | H111 | 111.1° | 110.6° |
N10 | C11 | H112 | 111.1° | 110.5° |
N10 | C15 | C14 | 118.3° | 119.9° |
N10 | C15 | C16 | 123.0° | 119.9° |
H111 | C11 | H112 | 99.3° | 110.6° |
C13 | C12 | C17 | 118.8° | 119.8° |
C13 | C12 | C | 118.7° | 120.1° |
C12 | C13 | C14 | 122.0° | 120.0° |
C12 | C13 | H13 | 119.9° | 120.0° |
C17 | C12 | C | 122.5° | 120.1° |
C12 | C17 | C16 | 120.8° | 119.9° |
C12 | C17 | H17 | 120.6° | 119.9° |
C12 | C | O | 119.4° | 120.0° |
C12 | C | N | 119.8° | 120.0° |
C14 | C13 | H13 | 118.1° | 120.0° |
C13 | C14 | C15 | 120.8° | 120.0° |
C13 | C14 | H14 | 117.7° | 120.0° |
C15 | C14 | H14 | 121.4° | 120.0° |
C14 | C15 | C16 | 118.6° | 120.2° |
C15 | C16 | C17 | 118.9° | 120.1° |
C15 | C16 | H16 | 122.2° | 120.0° |
C17 | C16 | H16 | 118.8° | 119.9° |
C16 | C17 | H17 | 118.6° | 120.1° |
O | C | N | 120.9° | 120.0° |
C | N | CA | 121.2° | 120.0° |
C | N | HN | 113.4° | 120.0° |
CA | N | HN | 125.5° | 120.0° |
N | CA | CB | 107.7° | 109.5° |
N | CA | CT | 112.7° | 109.5° |
N | CA | HA | 110.6° | 109.5° |
CB | CA | CT | 114.9° | 109.5° |
CB | CA | HA | 108.1° | 109.5° |
CA | CB | CG | 120.9° | 109.5° |
CA | CB | HB1 | 108.2° | 109.5° |
CA | CB | HB2 | 108.1° | 109.5° |
CT | CA | HA | 102.6° | 109.5° |
CA | CT | O1 | 120.8° | 120.0° |
CA | CT | O2 | 118.9° | 120.0° |
CG | CB | HB1 | 108.2° | 109.5° |
CG | CB | HB2 | 108.1° | 109.4° |
CB | CG | CD | 116.2° | 109.5° |
CB | CG | HG1 | 109.8° | 109.5° |
CB | CG | HG2 | 109.8° | 109.4° |
HB1 | CB | HB2 | 101.7° | 109.5° |
CD | CG | HG1 | 109.8° | 109.4° |
CD | CG | HG2 | 109.8° | 109.5° |
CG | CD | OE1 | 119.9° | 120.0° |
CG | CD | OE2 | 118.6° | 120.0° |
HG1 | CG | HG2 | 100.4° | 109.5° |
OE1 | CD | OE2 | 121.5° | 120.0° |
CD | OE2 | HOE2 | 118.6° | 120.0° |
O1 | CT | O2 | 120.3° | 120.0° |
CT | O2 | HO2 | 118.9° | 120.1° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | N1 | C8A | HN1 | 125.2° | 179.5° |
N1 | C2 | NA2 | N3 | 179.8° | 179.6° |
N1 | C2 | NA2 | HN21 | 179.9° | 179.7° |
N1 | C2 | NA2 | HN22 | 54.7° | 0.6° |
N1 | C2 | N3 | C4 | 0.5° | 0.2° |
C2 | N1 | C8A | C4A | 0.6° | 1.2° |
C2 | N1 | C8A | N8 | 175.5° | 178.9° |
C8A | N1 | C2 | NA2 | 178.9° | 179.6° |
C8A | N1 | C2 | N3 | 0.9° | 0.8° |
N1 | C8A | C4A | C4 | 0.0° | 1.0° |
N1 | C8A | C4A | N5 | 172.5° | 178.6° |
N1 | C8A | C4A | N8 | 176.0° | 179.9° |
N1 | C8A | N8 | C7 | 179.7° | 163.7° |
N1 | C8A | N8 | H8 | 54.4° | 16.2° |
HN1 | N1 | C2 | NA2 | 53.7° | 0.1° |
HN1 | N1 | C2 | N3 | 126.1° | 179.8° |
HN1 | N1 | C8A | C4A | 125.8° | 179.4° |
HN1 | N1 | C8A | N8 | 50.3° | 0.6° |
C2 | NA2 | HN21 | HN22 | 125.3° | 179.6° |
NA2 | C2 | N3 | C4 | 179.3° | 179.8° |
N3 | C2 | NA2 | HN21 | 0.1° | 0.1° |
N3 | C2 | NA2 | HN22 | 125.5° | 179.7° |
C2 | N3 | C4 | O4 | 176.6° | 180.0° |
C2 | N3 | C4 | C4A | 0.2° | 0.1° |
N3 | C4 | O4 | C4A | 176.4° | 179.9° |
N3 | C4 | C4A | N5 | 171.4° | 179.1° |
N3 | C4 | C4A | C8A | 0.4° | 0.5° |
O4 | C4 | C4A | N5 | 4.9° | 0.8° |
O4 | C4 | C4A | C8A | 176.7° | 179.6° |
C4 | C4A | N5 | C8A | 171.6° | 179.7° |
C4 | C4A | N5 | C6 | 149.1° | 161.5° |
C4 | C4A | N5 | C11 | 54.0° | 23.8° |
C4 | C4A | C8A | N8 | 176.0° | 179.0° |
C4A | N5 | C6 | C11 | 163.4° | 175.9° |
C4A | N5 | C6 | C7 | 56.7° | 45.6° |
C4A | N5 | C6 | C9 | 176.8° | 164.0° |
C4A | N5 | C6 | H6 | 58.5° | 75.2° |
N5 | C4A | C8A | N8 | 3.5° | 1.3° |
C4A | N5 | C11 | N10 | 176.0° | 142.9° |
C4A | N5 | C11 | H111 | 50.8° | 24.1° |
C4A | N5 | C11 | H112 | 58.8° | 98.5° |
C8A | C4A | N5 | C6 | 22.5° | 18.9° |
C8A | C4A | N5 | C11 | 134.3° | 155.9° |
C4A | C8A | N8 | C7 | 4.1° | 16.3° |
C4A | C8A | N8 | H8 | 129.4° | 163.8° |
N5 | C6 | C7 | C9 | 120.1° | 114.9° |
N5 | C6 | C7 | H6 | 122.3° | 120.9° |
N5 | C6 | C9 | H6 | 122.5° | 120.9° |
N5 | C6 | C7 | N8 | 60.9° | 53.3° |
N5 | C6 | C7 | H71 | 173.9° | 66.3° |
N5 | C6 | C7 | H72 | 64.4° | 172.9° |
N5 | C6 | C9 | N10 | 6.7° | 13.0° |
N5 | C6 | C9 | H91 | 132.0° | 131.7° |
N5 | C6 | C9 | H92 | 118.5° | 105.7° |
C6 | N5 | C11 | N10 | 25.8° | 32.5° |
C6 | N5 | C11 | H111 | 151.0° | 151.3° |
C6 | N5 | C11 | H112 | 99.4° | 86.1° |
C11 | N5 | C6 | C7 | 106.8° | 130.3° |
C11 | N5 | C6 | C9 | 19.7° | 11.9° |
C11 | N5 | C6 | H6 | 138.0° | 108.9° |
N5 | C11 | N10 | C9 | 21.8° | 40.6° |
N5 | C11 | N10 | H111 | 125.2° | 118.8° |
N5 | C11 | N10 | H112 | 125.2° | 118.3° |
N5 | C11 | N10 | C15 | 150.4° | 152.8° |
N5 | C11 | H111 | H112 | 117.0° | 122.3° |
C7 | C6 | C9 | H6 | 114.8° | 124.2° |
C6 | C7 | N8 | H71 | 125.2° | 119.6° |
C6 | C7 | N8 | H72 | 125.3° | 119.7° |
C6 | C7 | H71 | H72 | 118.8° | 120.7° |
C6 | C7 | N8 | C8A | 36.0° | 43.8° |
C6 | C7 | N8 | H8 | 161.3° | 136.3° |
C7 | C6 | C9 | N10 | 116.0° | 101.8° |
C7 | C6 | C9 | H91 | 9.3° | 16.9° |
C7 | C6 | C9 | H92 | 118.8° | 139.4° |
C9 | C6 | C7 | N8 | 179.1° | 168.2° |
C9 | C6 | C7 | H71 | 53.8° | 48.6° |
C9 | C6 | C7 | H72 | 55.6° | 72.2° |
C6 | C9 | N10 | H91 | 125.3° | 118.8° |
C6 | C9 | N10 | H92 | 125.2° | 118.8° |
C6 | C9 | H91 | H92 | 120.6° | 122.5° |
C6 | C9 | N10 | C11 | 7.2° | 32.6° |
C6 | C9 | N10 | C15 | 165.9° | 144.9° |
H6 | C6 | C7 | N8 | 61.4° | 67.6° |
H6 | C6 | C7 | H71 | 63.8° | 172.8° |
H6 | C6 | C7 | H72 | 173.3° | 52.0° |
H6 | C6 | C9 | N10 | 129.2° | 133.9° |
H6 | C6 | C9 | H91 | 105.5° | 107.4° |
H6 | C6 | C9 | H92 | 4.0° | 15.2° |
N8 | C7 | H71 | H72 | 118.8° | 120.7° |
C7 | N8 | C8A | H8 | 125.3° | 179.9° |
H71 | C7 | N8 | C8A | 161.2° | 75.8° |
H71 | C7 | N8 | H8 | 73.5° | 104.1° |
H72 | C7 | N8 | C8A | 89.2° | 163.5° |
H72 | C7 | N8 | H8 | 36.1° | 16.6° |
N10 | C9 | H91 | H92 | 120.6° | 122.4° |
C9 | N10 | C11 | C15 | 172.1° | 112.2° |
C9 | N10 | C11 | H111 | 147.0° | 159.4° |
C9 | N10 | C11 | H112 | 103.5° | 77.7° |
C9 | N10 | C15 | C14 | 39.1° | 126.3° |
C9 | N10 | C15 | C16 | 138.2° | 53.6° |
H91 | C9 | N10 | C11 | 118.1° | 151.3° |
H91 | C9 | N10 | C15 | 68.8° | 96.4° |
H92 | C9 | N10 | C11 | 132.4° | 86.2° |
H92 | C9 | N10 | C15 | 40.7° | 26.1° |
N10 | C11 | H111 | H112 | 117.0° | 122.8° |
C11 | N10 | C15 | C14 | 149.7° | 123.8° |
C11 | N10 | C15 | C16 | 33.0° | 56.3° |
C15 | N10 | C11 | H111 | 25.1° | 88.3° |
C15 | N10 | C11 | H112 | 84.4° | 34.5° |
N10 | C15 | C14 | C13 | 177.9° | 180.0° |
N10 | C15 | C14 | C16 | 177.5° | 179.9° |
N10 | C15 | C14 | H14 | 2.1° | 0.1° |
N10 | C15 | C16 | C17 | 178.0° | 179.7° |
N10 | C15 | C16 | H16 | 2.0° | 0.1° |
C13 | C12 | C17 | C | 179.5° | 179.9° |
C12 | C13 | C14 | H13 | 180.0° | 180.0° |
C12 | C13 | C14 | C15 | 0.1° | 0.0° |
C12 | C13 | C14 | H14 | 179.9° | 180.0° |
C13 | C12 | C17 | C16 | 0.2° | 0.3° |
C13 | C12 | C17 | H17 | 179.7° | 179.9° |
C13 | C12 | C | O | 0.3° | 0.0° |
C13 | C12 | C | N | 178.3° | 180.0° |
C17 | C12 | C13 | C14 | 0.4° | 0.0° |
C17 | C12 | C13 | H13 | 179.5° | 180.0° |
C12 | C17 | C16 | C15 | 0.3° | 0.5° |
C12 | C17 | C16 | H17 | 180.0° | 179.8° |
C12 | C17 | C16 | H16 | 179.6° | 179.9° |
C17 | C12 | C | O | 179.8° | 180.0° |
C17 | C12 | C | N | 1.2° | 0.0° |
C | C12 | C13 | C14 | 179.1° | 180.0° |
C | C12 | C13 | H13 | 1.0° | 0.0° |
C | C12 | C17 | C16 | 179.3° | 179.8° |
C | C12 | C17 | H17 | 0.8° | 0.0° |
C12 | C | O | N | 178.6° | 180.0° |
C12 | C | N | CA | 147.2° | 180.0° |
C12 | C | N | HN | 32.9° | 0.0° |
C13 | C14 | C15 | H14 | 180.0° | 180.0° |
C13 | C14 | C15 | C16 | 0.4° | 0.2° |
H13 | C13 | C14 | C15 | 179.8° | 180.0° |
H13 | C13 | C14 | H14 | 0.1° | 0.0° |
C14 | C15 | C16 | C17 | 0.6° | 0.4° |
C14 | C15 | C16 | H16 | 179.3° | 180.0° |
H14 | C14 | C15 | C16 | 179.5° | 179.8° |
C15 | C16 | C17 | H16 | 180.0° | 179.6° |
C15 | C16 | C17 | H17 | 179.7° | 179.7° |
H16 | C16 | C17 | H17 | 0.3° | 0.1° |
O | C | N | CA | 31.4° | 0.0° |
O | C | N | HN | 148.6° | 180.0° |
C | N | CA | HN | 180.0° | 180.0° |
C | N | CA | CB | 90.0° | 150.0° |
C | N | CA | CT | 142.1° | 90.0° |
C | N | CA | HA | 27.9° | 30.0° |
N | CA | CB | CT | 126.5° | 120.0° |
N | CA | CB | HA | 119.5° | 120.0° |
N | CA | CT | HA | 119.0° | 120.0° |
N | CA | CB | CG | 179.8° | 60.0° |
N | CA | CB | HB1 | 54.5° | 60.0° |
N | CA | CB | HB2 | 55.0° | 179.9° |
N | CA | CT | O1 | 34.6° | 150.0° |
N | CA | CT | O2 | 144.3° | 30.0° |
HN | N | CA | CB | 90.0° | 30.0° |
HN | N | CA | CT | 37.9° | 90.0° |
HN | N | CA | HA | 152.1° | 150.0° |
CB | CA | CT | HA | 117.1° | 120.0° |
CA | CB | CG | HB1 | 125.3° | 120.0° |
CA | CB | CG | HB2 | 125.3° | 120.0° |
CA | CB | HB1 | HB2 | 113.8° | 120.1° |
CA | CB | CG | CD | 160.8° | 180.0° |
CA | CB | CG | HG1 | 74.0° | 60.0° |
CA | CB | CG | HG2 | 35.5° | 60.0° |
CB | CA | CT | O1 | 89.3° | 90.0° |
CB | CA | CT | O2 | 91.8° | 90.0° |
CT | CA | CB | CG | 53.7° | 180.0° |
CT | CA | CB | HB1 | 179.0° | 60.0° |
CT | CA | CB | HB2 | 71.6° | 60.0° |
CA | CT | O1 | O2 | 178.9° | 180.0° |
CA | CT | O2 | HO2 | 180.0° | 180.0° |
HA | CA | CB | CG | 60.3° | 60.0° |
HA | CA | CB | HB1 | 65.1° | 180.0° |
HA | CA | CB | HB2 | 174.5° | 60.0° |
HA | CA | CT | O1 | 153.6° | 30.0° |
HA | CA | CT | O2 | 25.3° | 150.0° |
CG | CB | HB1 | HB2 | 113.7° | 119.9° |
CB | CG | CD | HG1 | 125.3° | 120.0° |
CB | CG | CD | HG2 | 125.3° | 120.0° |
CB | CG | HG1 | HG2 | 115.6° | 120.0° |
CB | CG | CD | OE1 | 40.8° | 0.0° |
CB | CG | CD | OE2 | 139.9° | 179.9° |
HB1 | CB | CG | CD | 35.5° | 60.0° |
HB1 | CB | CG | HG1 | 160.7° | 180.0° |
HB1 | CB | CG | HG2 | 89.8° | 60.0° |
HB2 | CB | CG | CD | 74.0° | 60.0° |
HB2 | CB | CG | HG1 | 51.3° | 60.0° |
HB2 | CB | CG | HG2 | 160.8° | 180.0° |
CD | CG | HG1 | HG2 | 115.6° | 120.0° |
CG | CD | OE1 | OE2 | 179.4° | 179.9° |
CG | CD | OE2 | HOE2 | 180.0° | 180.0° |
HG1 | CG | CD | OE1 | 84.5° | 120.0° |
HG1 | CG | CD | OE2 | 94.9° | 60.0° |
HG2 | CG | CD | OE1 | 166.1° | 120.0° |
HG2 | CG | CD | OE2 | 14.6° | 60.0° |
OE1 | CD | OE2 | HOE2 | 0.6° | 0.1° |
O1 | CT | O2 | HO2 | 1.1° | 0.0° |