BDH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C4 | sing | 1.34Å | 1.20Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| O2 | C4 | doub | 1.21Å | 1.21Å | |
| O3 | C3 | doub | 1.21Å | 1.24Å | |
| O4 | C7 | doub | 1.21Å | 1.21Å | |
| O5 | C7 | sing | 1.34Å | 1.21Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| N1 | C1 | sing | 1.47Å | 1.33Å | |
| N1 | HN11 | sing | 1.01Å | 1.02Å | |
| N1 | HN12 | sing | 1.01Å | 1.02Å | |
| N2 | C3 | sing | 1.35Å | 1.36Å | |
| N2 | C5 | sing | 1.46Å | 1.34Å | |
| N2 | HN2 | sing | 0.97Å | 1.02Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C1 | C4 | sing | 1.51Å | 1.52Å | |
| C1 | H1 | sing | 1.09Å | 1.12Å | |
| C2 | C3 | sing | 1.51Å | 1.52Å | |
| C2 | H21 | sing | 1.09Å | 1.11Å | |
| C2 | H22 | sing | 1.09Å | 1.12Å | |
| C5 | C7 | sing | 1.51Å | 1.53Å | |
| C5 | CB | sing | 1.53Å | 1.58Å | |
| C5 | H5 | sing | 1.09Å | 1.11Å | |
| CB | CG | sing | 1.51Å | 1.52Å | |
| CB | HB1 | sing | 1.09Å | 1.12Å | |
| CB | HB2 | sing | 1.09Å | 1.11Å | |
| CG | ND1 | sing | 1.37Å | 1.39Å | Aromatic |
| CG | CD2 | doub | 1.35Å | 1.37Å | Aromatic |
| ND1 | CE1 | sing | 1.35Å | 1.34Å | Aromatic |
| ND1 | HD1 | sing | 0.97Å | 1.02Å | |
| CD2 | NE2 | sing | 1.34Å | 1.38Å | Aromatic |
| CD2 | HD2 | sing | 1.08Å | 1.10Å | |
| CE1 | NE2 | doub | 1.30Å | 1.33Å | Aromatic |
| CE1 | HE1 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | O1 | HO1 | 121.2° | 120.1° |
| O1 | C4 | O2 | 121.2° | 120.0° |
| O1 | C4 | C1 | 118.0° | 120.1° |
| O2 | C4 | C1 | 120.3° | 119.9° |
| O3 | C3 | N2 | 124.8° | 120.0° |
| O3 | C3 | C2 | 117.8° | 120.0° |
| O4 | C7 | O5 | 119.5° | 120.0° |
| O4 | C7 | C5 | 118.4° | 120.1° |
| C7 | O5 | HO5 | 119.5° | 120.1° |
| O5 | C7 | C5 | 122.0° | 120.0° |
| C1 | N1 | HN11 | 112.3° | 106.6° |
| C1 | N1 | HN12 | 109.3° | 106.7° |
| N1 | C1 | C2 | 109.3° | 109.5° |
| N1 | C1 | C4 | 110.7° | 109.6° |
| N1 | C1 | H1 | 107.8° | 109.5° |
| HN11 | N1 | HN12 | 112.2° | 106.7° |
| C3 | N2 | C5 | 124.2° | 120.0° |
| C3 | N2 | HN2 | 118.5° | 120.0° |
| N2 | C3 | C2 | 117.3° | 120.0° |
| C5 | N2 | HN2 | 117.3° | 120.0° |
| N2 | C5 | C7 | 105.6° | 109.5° |
| N2 | C5 | CB | 115.0° | 109.5° |
| N2 | C5 | H5 | 109.3° | 109.4° |
| C2 | C1 | C4 | 106.2° | 109.5° |
| C2 | C1 | H1 | 112.1° | 109.4° |
| C1 | C2 | C3 | 106.1° | 109.5° |
| C1 | C2 | H21 | 113.5° | 109.4° |
| C1 | C2 | H22 | 113.5° | 109.5° |
| C4 | C1 | H1 | 110.8° | 109.4° |
| C3 | C2 | H21 | 113.5° | 109.4° |
| C3 | C2 | H22 | 113.5° | 109.4° |
| H21 | C2 | H22 | 97.0° | 109.5° |
| C7 | C5 | CB | 111.9° | 109.5° |
| C7 | C5 | H5 | 112.5° | 109.5° |
| CB | C5 | H5 | 102.6° | 109.4° |
| C5 | CB | CG | 113.1° | 109.5° |
| C5 | CB | HB1 | 110.9° | 109.5° |
| C5 | CB | HB2 | 110.9° | 109.4° |
| CG | CB | HB1 | 110.9° | 109.5° |
| CG | CB | HB2 | 110.9° | 109.5° |
| CB | CG | ND1 | 122.3° | 126.6° |
| CB | CG | CD2 | 131.1° | 126.6° |
| HB1 | CB | HB2 | 99.4° | 109.4° |
| ND1 | CG | CD2 | 106.6° | 106.8° |
| CG | ND1 | CE1 | 108.0° | 107.2° |
| CG | ND1 | HD1 | 127.7° | 126.4° |
| CG | CD2 | NE2 | 107.3° | 108.0° |
| CG | CD2 | HD2 | 126.0° | 126.0° |
| CE1 | ND1 | HD1 | 124.3° | 126.4° |
| ND1 | CE1 | NE2 | 109.9° | 108.7° |
| ND1 | CE1 | HE1 | 125.2° | 125.6° |
| NE2 | CD2 | HD2 | 126.7° | 126.0° |
| CD2 | NE2 | CE1 | 108.2° | 109.2° |
| NE2 | CE1 | HE1 | 124.8° | 125.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C4 | O2 | C1 | 172.3° | 180.0° |
| O1 | C4 | C1 | N1 | 14.5° | 149.9° |
| O1 | C4 | C1 | C2 | 104.0° | 90.0° |
| O1 | C4 | C1 | H1 | 134.0° | 29.9° |
| HO1 | O1 | C4 | O2 | 180.0° | 0.1° |
| HO1 | O1 | C4 | C1 | 7.6° | 180.0° |
| O2 | C4 | C1 | N1 | 173.0° | 30.0° |
| O2 | C4 | C1 | C2 | 68.5° | 90.0° |
| O2 | C4 | C1 | H1 | 53.5° | 150.0° |
| O3 | C3 | N2 | C2 | 178.2° | 180.0° |
| O3 | C3 | N2 | C5 | 0.4° | 0.0° |
| O3 | C3 | N2 | HN2 | 179.6° | 180.0° |
| O3 | C3 | C2 | C1 | 104.0° | 0.0° |
| O3 | C3 | C2 | H21 | 130.7° | 120.0° |
| O3 | C3 | C2 | H22 | 21.3° | 120.0° |
| O4 | C7 | O5 | C5 | 177.0° | 180.0° |
| O4 | C7 | O5 | HO5 | 180.0° | 0.0° |
| O4 | C7 | C5 | N2 | 27.7° | 150.0° |
| O4 | C7 | C5 | CB | 98.2° | 89.9° |
| O4 | C7 | C5 | H5 | 146.9° | 30.0° |
| O5 | C7 | C5 | N2 | 149.4° | 30.0° |
| O5 | C7 | C5 | CB | 84.7° | 90.1° |
| O5 | C7 | C5 | H5 | 30.2° | 150.0° |
| HO5 | O5 | C7 | C5 | 3.0° | 180.0° |
| C1 | N1 | HN11 | HN12 | 123.6° | 113.8° |
| N1 | C1 | C2 | C4 | 119.4° | 120.1° |
| N1 | C1 | C2 | H1 | 119.4° | 119.9° |
| N1 | C1 | C4 | H1 | 119.5° | 120.0° |
| N1 | C1 | C2 | C3 | 40.7° | 60.0° |
| N1 | C1 | C2 | H21 | 165.9° | 179.9° |
| N1 | C1 | C2 | H22 | 84.6° | 60.0° |
| HN11 | N1 | C1 | C2 | 54.7° | 60.1° |
| HN11 | N1 | C1 | C4 | 171.3° | 60.0° |
| HN11 | N1 | C1 | H1 | 67.4° | 180.0° |
| HN12 | N1 | C1 | C2 | 180.0° | 53.7° |
| HN12 | N1 | C1 | C4 | 63.4° | 173.8° |
| HN12 | N1 | C1 | H1 | 57.9° | 66.2° |
| C3 | N2 | C5 | HN2 | 180.0° | 179.9° |
| N2 | C3 | C2 | C1 | 74.4° | 180.0° |
| N2 | C3 | C2 | H21 | 50.9° | 60.0° |
| N2 | C3 | C2 | H22 | 160.4° | 60.0° |
| C3 | N2 | C5 | C7 | 65.2° | 90.0° |
| C3 | N2 | C5 | CB | 170.9° | 149.9° |
| C3 | N2 | C5 | H5 | 56.1° | 30.0° |
| C5 | N2 | C3 | C2 | 177.9° | 180.0° |
| N2 | C5 | C7 | CB | 125.9° | 120.1° |
| N2 | C5 | C7 | H5 | 119.2° | 120.0° |
| N2 | C5 | CB | H5 | 118.6° | 119.9° |
| N2 | C5 | CB | CG | 177.5° | 60.0° |
| N2 | C5 | CB | HB1 | 52.2° | 180.0° |
| N2 | C5 | CB | HB2 | 57.2° | 60.1° |
| HN2 | N2 | C3 | C2 | 2.1° | 0.0° |
| HN2 | N2 | C5 | C7 | 114.8° | 90.1° |
| HN2 | N2 | C5 | CB | 9.2° | 30.0° |
| HN2 | N2 | C5 | H5 | 123.9° | 149.9° |
| C2 | C1 | C4 | H1 | 122.0° | 119.9° |
| C1 | C2 | C3 | H21 | 125.3° | 120.0° |
| C1 | C2 | C3 | H22 | 125.3° | 120.0° |
| C1 | C2 | H21 | H22 | 119.4° | 120.0° |
| C4 | C1 | C2 | C3 | 160.0° | 179.9° |
| C4 | C1 | C2 | H21 | 74.7° | 59.9° |
| C4 | C1 | C2 | H22 | 34.8° | 60.1° |
| H1 | C1 | C2 | C3 | 78.8° | 60.0° |
| H1 | C1 | C2 | H21 | 46.5° | 60.0° |
| H1 | C1 | C2 | H22 | 155.9° | 180.0° |
| C3 | C2 | H21 | H22 | 119.4° | 120.0° |
| C7 | C5 | CB | H5 | 120.9° | 120.0° |
| C7 | C5 | CB | CG | 56.9° | 180.0° |
| C7 | C5 | CB | HB1 | 68.3° | 59.9° |
| C7 | C5 | CB | HB2 | 177.8° | 60.0° |
| C5 | CB | CG | HB1 | 125.3° | 120.1° |
| C5 | CB | CG | HB2 | 125.3° | 120.0° |
| C5 | CB | HB1 | HB2 | 116.8° | 119.9° |
| C5 | CB | CG | ND1 | 130.0° | 90.0° |
| C5 | CB | CG | CD2 | 47.8° | 90.4° |
| H5 | C5 | CB | CG | 63.9° | 60.0° |
| H5 | C5 | CB | HB1 | 170.8° | 60.1° |
| H5 | C5 | CB | HB2 | 61.3° | 180.0° |
| CG | CB | HB1 | HB2 | 116.7° | 120.0° |
| CB | CG | ND1 | CD2 | 178.3° | 179.7° |
| CB | CG | ND1 | CE1 | 178.2° | 180.0° |
| CB | CG | ND1 | HD1 | 1.8° | 0.0° |
| CB | CG | CD2 | NE2 | 178.2° | 179.9° |
| CB | CG | CD2 | HD2 | 1.8° | 0.4° |
| HB1 | CB | CG | ND1 | 4.8° | 150.0° |
| HB1 | CB | CG | CD2 | 173.1° | 29.7° |
| HB2 | CB | CG | ND1 | 104.7° | 30.0° |
| HB2 | CB | CG | CD2 | 77.5° | 149.6° |
| CG | ND1 | CE1 | HD1 | 180.0° | 180.0° |
| ND1 | CG | CD2 | NE2 | 0.1° | 0.4° |
| ND1 | CG | CD2 | HD2 | 179.9° | 179.9° |
| CG | ND1 | CE1 | NE2 | 0.2° | 0.0° |
| CG | ND1 | CE1 | HE1 | 179.8° | 180.0° |
| CD2 | CG | ND1 | CE1 | 0.1° | 0.3° |
| CD2 | CG | ND1 | HD1 | 179.9° | 179.7° |
| CG | CD2 | NE2 | HD2 | 180.0° | 179.5° |
| CG | CD2 | NE2 | CE1 | 0.2° | 0.4° |
| ND1 | CE1 | NE2 | CD2 | 0.2° | 0.3° |
| ND1 | CE1 | NE2 | HE1 | 180.0° | 180.0° |
| HD1 | ND1 | CE1 | NE2 | 179.8° | 180.0° |
| HD1 | ND1 | CE1 | HE1 | 0.2° | 0.0° |
| CD2 | NE2 | CE1 | HE1 | 179.8° | 179.7° |
| HD2 | CD2 | NE2 | CE1 | 179.8° | 179.9° |
