FHE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | N14 | sing | 1.48Å | 1.45Å | |
| C8 | C4 | sing | 1.51Å | 1.53Å | |
| N14 | O16 | sing | 1.22Å | 1.40Å | |
| N14 | O15 | doub | 1.22Å | 1.40Å | |
| OH | C4 | sing | 1.43Å | 1.39Å | |
| OH | CZ | sing | 1.36Å | 1.42Å | |
| CZ | CE2 | doub | 1.39Å | 1.38Å | Aromatic |
| CZ | CE1 | sing | 1.39Å | 1.41Å | Aromatic |
| CE2 | CD2 | sing | 1.37Å | 1.39Å | Aromatic |
| CE1 | CD1 | doub | 1.37Å | 1.39Å | Aromatic |
| CD2 | CG2 | doub | 1.40Å | 1.39Å | Aromatic |
| CD1 | CG2 | sing | 1.40Å | 1.38Å | Aromatic |
| CG2 | CB2 | sing | 1.47Å | 1.53Å | |
| CB2 | CA2 | doub | 1.38Å | 1.52Å | |
| CA2 | N2 | sing | 1.37Å | 1.33Å | |
| CA2 | C2 | sing | 1.47Å | 1.38Å | |
| N2 | C1 | doub | 1.30Å | 1.33Å | |
| OG1 | CB1 | doub | 1.21Å | 1.18Å | |
| C2 | O2 | doub | 1.22Å | 1.40Å | |
| C2 | N3 | sing | 1.35Å | 1.31Å | |
| C1 | N3 | sing | 1.37Å | 1.32Å | |
| C1 | CA1 | sing | 1.51Å | 1.54Å | |
| CB1 | CA1 | sing | 1.51Å | 1.52Å | |
| CB1 | CG1 | sing | 1.51Å | 1.52Å | |
| N3 | CA3 | sing | 1.47Å | 1.44Å | |
| CA1 | N1 | sing | 1.47Å | 1.44Å | |
| CA3 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | O3 | doub | 1.21Å | 1.19Å | |
| C3 | OXT | sing | 1.34Å | 1.43Å | |
| N1 | H | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| CB2 | H7 | sing | 1.08Å | 1.08Å | |
| CG1 | H9 | sing | 1.09Å | 1.10Å | |
| CG1 | H10 | sing | 1.09Å | 1.10Å | |
| CG1 | H11 | sing | 1.09Å | 1.10Å | |
| CD1 | H12 | sing | 1.08Å | 1.08Å | |
| CD2 | H13 | sing | 1.08Å | 1.08Å | |
| CE1 | H14 | sing | 1.08Å | 1.08Å | |
| CE2 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å | |
| C9 | H18 | sing | 1.08Å | 1.08Å | |
| CA1 | HA1 | sing | 1.09Å | 1.10Å | |
| CA3 | HA31 | sing | 1.09Å | 1.10Å | |
| CA3 | HA32 | sing | 1.09Å | 1.10Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | C12 | 121.7° | 120.0° |
| C11 | C10 | C9 | 118.2° | 120.0° |
| C11 | C10 | H6 | 120.9° | 120.0° |
| C10 | C11 | H16 | 119.2° | 120.0° |
| C11 | C12 | C13 | 120.1° | 120.0° |
| C12 | C11 | H16 | 119.1° | 120.0° |
| C11 | C12 | H17 | 119.9° | 119.9° |
| C10 | C9 | C8 | 121.6° | 120.0° |
| C9 | C10 | H6 | 120.9° | 120.0° |
| C10 | C9 | H18 | 119.2° | 120.0° |
| C12 | C13 | C8 | 118.9° | 120.0° |
| C12 | C13 | N14 | 113.9° | 120.0° |
| C13 | C12 | H17 | 120.0° | 120.1° |
| C9 | C8 | C13 | 119.4° | 120.0° |
| C9 | C8 | C4 | 112.7° | 120.0° |
| C8 | C9 | H18 | 119.2° | 120.0° |
| C8 | C13 | N14 | 127.1° | 120.0° |
| C13 | C8 | C4 | 127.8° | 120.0° |
| C13 | N14 | O16 | 116.4° | 120.0° |
| C13 | N14 | O15 | 123.4° | 120.0° |
| C8 | C4 | OH | 119.5° | 109.5° |
| C8 | C4 | H4 | 106.9° | 109.4° |
| C8 | C4 | H5 | 106.9° | 109.5° |
| O16 | N14 | O15 | 120.1° | 120.0° |
| C4 | OH | CZ | 106.3° | 117.0° |
| OH | C4 | H4 | 106.9° | 109.5° |
| OH | C4 | H5 | 106.9° | 109.5° |
| OH | CZ | CE2 | 120.9° | 119.9° |
| OH | CZ | CE1 | 119.4° | 119.8° |
| CE2 | CZ | CE1 | 119.7° | 120.3° |
| CZ | CE2 | CD2 | 118.7° | 120.2° |
| CZ | CE2 | H15 | 120.6° | 119.9° |
| CZ | CE1 | CD1 | 121.2° | 120.1° |
| CZ | CE1 | H14 | 119.4° | 119.9° |
| CE2 | CD2 | CG2 | 121.8° | 119.8° |
| CE2 | CD2 | H13 | 119.1° | 120.1° |
| CD2 | CE2 | H15 | 120.6° | 119.9° |
| CE1 | CD1 | CG2 | 118.7° | 119.9° |
| CE1 | CD1 | H12 | 120.7° | 120.0° |
| CD1 | CE1 | H14 | 119.4° | 120.0° |
| CD2 | CG2 | CD1 | 119.8° | 119.8° |
| CD2 | CG2 | CB2 | 117.0° | 120.1° |
| CG2 | CD2 | H13 | 119.1° | 120.1° |
| CD1 | CG2 | CB2 | 123.2° | 120.1° |
| CG2 | CD1 | H12 | 120.6° | 120.1° |
| CG2 | CB2 | CA2 | 119.0° | 120.0° |
| CG2 | CB2 | H7 | 120.5° | 120.0° |
| CB2 | CA2 | N2 | 130.9° | 127.2° |
| CB2 | CA2 | C2 | 122.5° | 127.1° |
| CA2 | CB2 | H7 | 120.5° | 120.0° |
| N2 | CA2 | C2 | 106.5° | 105.7° |
| CA2 | N2 | C1 | 108.5° | 109.4° |
| CA2 | C2 | O2 | 126.4° | 127.4° |
| CA2 | C2 | N3 | 107.3° | 105.2° |
| N2 | C1 | N3 | 108.6° | 111.3° |
| N2 | C1 | CA1 | 129.2° | 124.4° |
| OG1 | CB1 | CA1 | 121.8° | 120.0° |
| OG1 | CB1 | CG1 | 119.4° | 120.0° |
| O2 | C2 | N3 | 126.3° | 127.4° |
| C2 | N3 | C1 | 109.1° | 108.4° |
| C2 | N3 | CA3 | 125.5° | 125.8° |
| N3 | C1 | CA1 | 122.2° | 124.3° |
| C1 | N3 | CA3 | 125.5° | 125.8° |
| C1 | CA1 | CB1 | 115.0° | 109.4° |
| C1 | CA1 | N1 | 108.2° | 109.5° |
| C1 | CA1 | HA1 | 109.4° | 109.6° |
| CA1 | CB1 | CG1 | 118.8° | 119.9° |
| CB1 | CA1 | N1 | 103.8° | 109.4° |
| CB1 | CA1 | HA1 | 109.6° | 109.5° |
| CB1 | CG1 | H9 | 109.5° | 109.4° |
| CB1 | CG1 | H10 | 109.5° | 109.4° |
| CB1 | CG1 | H11 | 109.4° | 109.5° |
| N3 | CA3 | C3 | 109.2° | 109.5° |
| N3 | CA3 | HA31 | 109.5° | 109.5° |
| N3 | CA3 | HA32 | 109.5° | 109.4° |
| CA1 | N1 | H | 109.5° | 111.0° |
| CA1 | N1 | H2 | 109.4° | 111.1° |
| N1 | CA1 | HA1 | 110.7° | 109.5° |
| CA3 | C3 | O3 | 120.1° | 120.0° |
| CA3 | C3 | OXT | 106.5° | 120.0° |
| C3 | CA3 | HA31 | 109.5° | 109.5° |
| C3 | CA3 | HA32 | 109.6° | 109.5° |
| O3 | C3 | OXT | 98.3° | 120.0° |
| C3 | OXT | HXT | 109.5° | 117.0° |
| H | N1 | H2 | 109.5° | 110.9° |
| H4 | C4 | H5 | 109.5° | 109.5° |
| H9 | CG1 | H10 | 109.5° | 109.4° |
| H9 | CG1 | H11 | 109.5° | 109.5° |
| H10 | CG1 | H11 | 109.5° | 109.5° |
| HA31 | CA3 | HA32 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | C12 | H16 | 180.0° | 179.7° |
| C11 | C10 | C9 | H6 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.8° | 0.3° |
| C11 | C10 | C9 | C8 | 0.5° | 0.0° |
| C10 | C11 | C12 | H17 | 179.2° | 179.8° |
| C11 | C10 | C9 | H18 | 179.4° | 179.9° |
| C12 | C11 | C10 | C9 | 0.1° | 0.3° |
| C11 | C12 | C13 | H17 | 180.0° | 179.9° |
| C11 | C12 | C13 | C8 | 2.2° | 0.0° |
| C11 | C12 | C13 | N14 | 179.7° | 180.0° |
| C12 | C11 | C10 | H6 | 179.9° | 179.7° |
| C10 | C9 | C8 | H18 | 180.0° | 179.9° |
| C10 | C9 | C8 | C13 | 2.0° | 0.2° |
| C10 | C9 | C8 | C4 | 178.1° | 180.0° |
| C9 | C10 | C11 | H16 | 179.9° | 180.0° |
| C12 | C13 | C8 | C9 | 2.8° | 0.2° |
| C12 | C13 | C8 | N14 | 177.1° | 180.0° |
| C12 | C13 | C8 | C4 | 178.3° | 180.0° |
| C12 | C13 | N14 | O16 | 18.3° | 0.0° |
| C12 | C13 | N14 | O15 | 159.4° | 179.9° |
| C13 | C12 | C11 | H16 | 179.2° | 180.0° |
| C9 | C8 | C13 | C4 | 175.5° | 179.7° |
| C9 | C8 | C13 | N14 | 179.9° | 179.7° |
| C9 | C8 | C4 | OH | 131.3° | 0.3° |
| C9 | C8 | C4 | H4 | 107.2° | 119.7° |
| C9 | C8 | C4 | H5 | 9.9° | 120.3° |
| C8 | C9 | C10 | H6 | 179.5° | 180.0° |
| C8 | C13 | N14 | O16 | 164.4° | 180.0° |
| C8 | C13 | N14 | O15 | 17.9° | 0.0° |
| C13 | C8 | C4 | OH | 52.9° | 180.0° |
| C13 | C8 | C4 | H4 | 68.5° | 60.0° |
| C13 | C8 | C4 | H5 | 174.4° | 60.0° |
| C8 | C13 | C12 | H17 | 177.8° | 180.0° |
| C13 | C8 | C9 | H18 | 178.0° | 179.6° |
| N14 | C13 | C8 | C4 | 4.6° | 0.0° |
| C13 | N14 | O16 | O15 | 177.8° | 179.9° |
| N14 | C13 | C12 | H17 | 0.3° | 0.1° |
| C8 | C4 | OH | H4 | 121.4° | 120.0° |
| C8 | C4 | OH | H5 | 121.4° | 120.0° |
| C8 | C4 | OH | CZ | 146.5° | 180.0° |
| C8 | C4 | H4 | H5 | 115.4° | 120.0° |
| C4 | C8 | C9 | H18 | 1.9° | 0.1° |
| C4 | OH | CZ | CE2 | 146.1° | 180.0° |
| C4 | OH | CZ | CE1 | 34.5° | 0.3° |
| OH | C4 | H4 | H5 | 115.5° | 120.0° |
| OH | CZ | CE2 | CE1 | 179.4° | 179.8° |
| OH | CZ | CE2 | CD2 | 179.2° | 180.0° |
| OH | CZ | CE1 | CD1 | 179.5° | 180.0° |
| CZ | OH | C4 | H4 | 25.1° | 60.0° |
| CZ | OH | C4 | H5 | 92.0° | 60.0° |
| OH | CZ | CE1 | H14 | 0.5° | 0.0° |
| OH | CZ | CE2 | H15 | 0.8° | 0.1° |
| CZ | CE2 | CD2 | H15 | 180.0° | 180.0° |
| CE2 | CZ | CE1 | CD1 | 0.0° | 0.3° |
| CZ | CE2 | CD2 | CG2 | 0.2° | 0.0° |
| CZ | CE2 | CD2 | H13 | 179.8° | 180.0° |
| CE2 | CZ | CE1 | H14 | 180.0° | 179.8° |
| CE1 | CZ | CE2 | CD2 | 0.2° | 0.3° |
| CZ | CE1 | CD1 | H14 | 180.0° | 180.0° |
| CZ | CE1 | CD1 | CG2 | 0.3° | 0.0° |
| CZ | CE1 | CD1 | H12 | 179.6° | 180.0° |
| CE1 | CZ | CE2 | H15 | 179.8° | 179.7° |
| CE2 | CD2 | CG2 | H13 | 180.0° | 180.0° |
| CE2 | CD2 | CG2 | CD1 | 0.1° | 0.3° |
| CE2 | CD2 | CG2 | CB2 | 179.5° | 180.0° |
| CE1 | CD1 | CG2 | CD2 | 0.4° | 0.2° |
| CE1 | CD1 | CG2 | H12 | 180.0° | 180.0° |
| CE1 | CD1 | CG2 | CB2 | 179.7° | 180.0° |
| CD2 | CG2 | CD1 | CB2 | 179.3° | 179.7° |
| CD2 | CG2 | CB2 | CA2 | 168.7° | 173.9° |
| CD2 | CG2 | CB2 | H7 | 11.3° | 6.1° |
| CD2 | CG2 | CD1 | H12 | 179.6° | 179.8° |
| CG2 | CD2 | CE2 | H15 | 179.8° | 180.0° |
| CD1 | CG2 | CB2 | CA2 | 12.0° | 6.4° |
| CD1 | CG2 | CB2 | H7 | 168.0° | 173.7° |
| CD1 | CG2 | CD2 | H13 | 179.9° | 179.7° |
| CG2 | CD1 | CE1 | H14 | 179.7° | 180.0° |
| CG2 | CB2 | CA2 | H7 | 180.0° | 180.0° |
| CG2 | CB2 | CA2 | N2 | 20.8° | 5.3° |
| CG2 | CB2 | CA2 | C2 | 161.1° | 174.8° |
| CB2 | CG2 | CD1 | H12 | 0.3° | 0.0° |
| CB2 | CG2 | CD2 | H13 | 0.6° | 0.0° |
| CB2 | CA2 | N2 | C2 | 178.3° | 179.9° |
| CB2 | CA2 | N2 | C1 | 178.9° | 180.0° |
| CB2 | CA2 | C2 | O2 | 1.1° | 0.1° |
| CB2 | CA2 | C2 | N3 | 179.2° | 179.9° |
| N2 | CA2 | C2 | O2 | 179.6° | 179.8° |
| N2 | CA2 | C2 | N3 | 0.7° | 0.2° |
| CA2 | N2 | C1 | N3 | 0.2° | 0.1° |
| CA2 | N2 | C1 | CA1 | 178.0° | 179.9° |
| N2 | CA2 | CB2 | H7 | 159.2° | 174.8° |
| C2 | CA2 | N2 | C1 | 0.6° | 0.0° |
| CA2 | C2 | O2 | N3 | 179.6° | 180.0° |
| CA2 | C2 | N3 | C1 | 0.6° | 0.3° |
| CA2 | C2 | N3 | CA3 | 179.0° | 180.0° |
| C2 | CA2 | CB2 | H7 | 18.9° | 5.1° |
| N2 | C1 | N3 | C2 | 0.3° | 0.3° |
| N2 | C1 | N3 | CA1 | 178.4° | 180.0° |
| N2 | C1 | CA1 | CB1 | 17.5° | 15.4° |
| N2 | C1 | N3 | CA3 | 179.3° | 180.0° |
| N2 | C1 | CA1 | N1 | 98.1° | 104.5° |
| N2 | C1 | CA1 | HA1 | 141.3° | 135.5° |
| OG1 | CB1 | CA1 | C1 | 26.7° | 96.7° |
| OG1 | CB1 | CA1 | CG1 | 177.0° | 180.0° |
| OG1 | CB1 | CA1 | N1 | 91.3° | 23.3° |
| OG1 | CB1 | CG1 | H9 | 0.0° | 85.0° |
| OG1 | CB1 | CG1 | H10 | 120.0° | 35.0° |
| OG1 | CB1 | CG1 | H11 | 120.0° | 155.0° |
| OG1 | CB1 | CA1 | HA1 | 150.4° | 143.2° |
| O2 | C2 | N3 | C1 | 179.7° | 179.7° |
| O2 | C2 | N3 | CA3 | 0.7° | 0.0° |
| C2 | N3 | C1 | CA3 | 179.6° | 179.7° |
| C2 | N3 | C1 | CA1 | 178.6° | 179.7° |
| C2 | N3 | CA3 | C3 | 66.3° | 95.2° |
| C2 | N3 | CA3 | HA31 | 53.6° | 24.9° |
| C2 | N3 | CA3 | HA32 | 173.7° | 144.8° |
| N3 | C1 | CA1 | CB1 | 164.5° | 164.6° |
| N3 | C1 | CA1 | N1 | 79.9° | 75.5° |
| C1 | N3 | CA3 | C3 | 114.2° | 85.2° |
| N3 | C1 | CA1 | HA1 | 40.7° | 44.5° |
| C1 | N3 | CA3 | HA31 | 125.9° | 154.8° |
| C1 | N3 | CA3 | HA32 | 5.8° | 34.9° |
| C1 | CA1 | CB1 | N1 | 118.0° | 120.0° |
| C1 | CA1 | CB1 | HA1 | 123.7° | 120.1° |
| C1 | CA1 | CB1 | CG1 | 156.3° | 83.3° |
| CA1 | C1 | N3 | CA3 | 0.9° | 0.0° |
| C1 | CA1 | N1 | HA1 | 119.8° | 120.1° |
| C1 | CA1 | N1 | H | 180.0° | 64.0° |
| C1 | CA1 | N1 | H2 | 60.0° | 60.0° |
| CB1 | CA1 | N1 | HA1 | 117.6° | 120.0° |
| CB1 | CA1 | N1 | H | 57.4° | 176.1° |
| CB1 | CA1 | N1 | H2 | 177.4° | 60.0° |
| CA1 | CB1 | CG1 | H9 | 177.1° | 95.0° |
| CA1 | CB1 | CG1 | H10 | 62.9° | 145.0° |
| CA1 | CB1 | CG1 | H11 | 57.1° | 25.0° |
| CG1 | CB1 | CA1 | N1 | 85.7° | 156.7° |
| CB1 | CG1 | H9 | H10 | 120.0° | 119.9° |
| CB1 | CG1 | H9 | H11 | 120.0° | 120.0° |
| CB1 | CG1 | H10 | H11 | 120.0° | 120.0° |
| CG1 | CB1 | CA1 | HA1 | 32.6° | 36.8° |
| N3 | CA3 | C3 | HA31 | 120.0° | 120.0° |
| N3 | CA3 | C3 | HA32 | 120.0° | 120.0° |
| N3 | CA3 | C3 | O3 | 176.3° | 5.1° |
| N3 | CA3 | C3 | OXT | 66.1° | 174.9° |
| N3 | CA3 | HA31 | HA32 | 120.1° | 119.9° |
| CA1 | N1 | H | H2 | 120.0° | 124.0° |
| CA3 | C3 | O3 | OXT | 114.6° | 179.9° |
| C3 | CA3 | HA31 | HA32 | 120.1° | 120.1° |
| CA3 | C3 | OXT | HXT | 124.9° | 180.0° |
| O3 | C3 | CA3 | HA31 | 63.7° | 114.9° |
| O3 | C3 | CA3 | HA32 | 56.4° | 125.1° |
| O3 | C3 | OXT | HXT | 0.0° | 0.0° |
| OXT | C3 | CA3 | HA31 | 173.9° | 65.1° |
| OXT | C3 | CA3 | HA32 | 53.9° | 54.9° |
| H | N1 | CA1 | HA1 | 60.2° | 56.1° |
| H2 | N1 | CA1 | HA1 | 59.8° | 179.9° |
| H6 | C10 | C11 | H16 | 0.1° | 0.1° |
| H6 | C10 | C9 | H18 | 0.5° | 0.1° |
| H9 | CG1 | H10 | H11 | 120.0° | 120.0° |
| H12 | CD1 | CE1 | H14 | 0.3° | 0.0° |
| H13 | CD2 | CE2 | H15 | 0.2° | 0.0° |
| H16 | C11 | C12 | H17 | 0.8° | 0.1° |
