7IB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OZ1 | CE | doub | 1.21Å | 1.26Å | |
| CE | OZ2 | sing | 1.34Å | 1.26Å | |
| CE | CD | sing | 1.51Å | 1.53Å | |
| CD | CG | sing | 1.53Å | 1.53Å | |
| CG | CB | sing | 1.53Å | 1.53Å | |
| CB | C5 | sing | 1.51Å | 1.43Å | |
| C5 | C4 | doub | 1.36Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | C6 | doub | 1.41Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.36Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.42Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C10 | doub | 1.40Å | 1.40Å | Aromatic |
| C7 | C2 | sing | 1.42Å | 1.39Å | Aromatic |
| C7 | N11 | doub | 1.33Å | 1.35Å | Aromatic |
| C2 | N | sing | 1.39Å | 1.34Å | |
| C10 | N11 | sing | 1.32Å | 1.35Å | Aromatic |
| C10 | C | sing | 1.48Å | 1.41Å | |
| C | O | doub | 1.22Å | 1.26Å | |
| C | O1 | sing | 1.35Å | 1.25Å | |
| OZ2 | H1 | sing | 0.97Å | 0.95Å | |
| CD | H2 | sing | 1.09Å | 1.10Å | |
| CD | H3 | sing | 1.09Å | 1.10Å | |
| CG | H4 | sing | 1.09Å | 1.10Å | |
| CG | H5 | sing | 1.09Å | 1.10Å | |
| CB | H6 | sing | 1.09Å | 1.10Å | |
| CB | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| O1 | H10 | sing | 0.97Å | 0.95Å | |
| N | H11 | sing | 0.97Å | 1.00Å | |
| N | H12 | sing | 0.97Å | 1.00Å | |
| C3 | H13 | sing | 1.08Å | 1.08Å | |
| C4 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OZ1 | CE | OZ2 | 126.0° | 120.0° |
| OZ1 | CE | CD | 118.2° | 120.0° |
| OZ2 | CE | CD | 115.7° | 120.0° |
| CE | OZ2 | H1 | 109.5° | 117.0° |
| CE | CD | CG | 109.6° | 109.5° |
| CE | CD | H2 | 109.4° | 109.5° |
| CE | CD | H3 | 109.4° | 109.5° |
| CD | CG | CB | 107.4° | 109.5° |
| CG | CD | H2 | 109.5° | 109.5° |
| CG | CD | H3 | 109.4° | 109.5° |
| CD | CG | H4 | 110.0° | 109.5° |
| CD | CG | H5 | 110.0° | 109.5° |
| CG | CB | C5 | 110.4° | 109.5° |
| CB | CG | H4 | 110.0° | 109.5° |
| CB | CG | H5 | 110.0° | 109.5° |
| CG | CB | H6 | 109.3° | 109.5° |
| CG | CB | H7 | 109.2° | 109.4° |
| CB | C5 | C4 | 118.9° | 120.0° |
| CB | C5 | C6 | 122.2° | 120.0° |
| C5 | CB | H6 | 109.2° | 109.5° |
| C5 | CB | H7 | 109.2° | 109.5° |
| C4 | C5 | C6 | 118.9° | 120.0° |
| C5 | C4 | C3 | 120.9° | 121.0° |
| C5 | C4 | H14 | 119.6° | 119.5° |
| C5 | C6 | C8 | 122.2° | 121.2° |
| C5 | C6 | C7 | 120.1° | 119.7° |
| C4 | C3 | C2 | 119.6° | 120.9° |
| C4 | C3 | H13 | 120.2° | 119.5° |
| C3 | C4 | H14 | 119.6° | 119.5° |
| C6 | C8 | C9 | 120.3° | 118.2° |
| C8 | C6 | C7 | 117.7° | 119.1° |
| C6 | C8 | H8 | 119.9° | 120.9° |
| C8 | C9 | C10 | 119.7° | 119.8° |
| C9 | C8 | H8 | 119.8° | 120.9° |
| C8 | C9 | H9 | 120.1° | 120.1° |
| C6 | C7 | C2 | 120.3° | 119.0° |
| C6 | C7 | N11 | 120.8° | 120.0° |
| C3 | C2 | C7 | 120.2° | 119.4° |
| C3 | C2 | N | 126.3° | 120.3° |
| C2 | C3 | H13 | 120.2° | 119.6° |
| C9 | C10 | N11 | 119.2° | 121.5° |
| C9 | C10 | C | 120.3° | 119.3° |
| C10 | C9 | H9 | 120.1° | 120.1° |
| C2 | C7 | N11 | 118.9° | 121.0° |
| C7 | C2 | N | 113.4° | 120.3° |
| C7 | N11 | C10 | 122.3° | 121.3° |
| C2 | N | H11 | 109.5° | 120.0° |
| C2 | N | H12 | 109.5° | 120.0° |
| N11 | C10 | C | 120.5° | 119.3° |
| C10 | C | O | 121.0° | 120.0° |
| C10 | C | O1 | 120.1° | 120.0° |
| O | C | O1 | 118.9° | 120.0° |
| C | O1 | H10 | 109.5° | 117.0° |
| H2 | CD | H3 | 109.5° | 109.5° |
| H4 | CG | H5 | 109.4° | 109.5° |
| H6 | CB | H7 | 109.5° | 109.5° |
| H11 | N | H12 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OZ1 | CE | OZ2 | CD | 176.7° | 179.6° |
| OZ1 | CE | CD | CG | 74.5° | 0.1° |
| OZ1 | CE | OZ2 | H1 | 0.0° | 0.1° |
| OZ1 | CE | CD | H2 | 45.6° | 120.0° |
| OZ1 | CE | CD | H3 | 165.5° | 120.0° |
| OZ2 | CE | CD | CG | 108.6° | 179.7° |
| OZ2 | CE | CD | H2 | 131.4° | 60.3° |
| OZ2 | CE | CD | H3 | 11.4° | 59.7° |
| CE | CD | CG | H2 | 120.0° | 120.0° |
| CE | CD | CG | H3 | 120.0° | 120.1° |
| CE | CD | CG | CB | 135.2° | 180.0° |
| CD | CE | OZ2 | H1 | 176.7° | 179.7° |
| CE | CD | H2 | H3 | 119.9° | 120.0° |
| CE | CD | CG | H4 | 15.5° | 60.0° |
| CE | CD | CG | H5 | 105.0° | 60.0° |
| CD | CG | CB | H4 | 119.7° | 120.0° |
| CD | CG | CB | H5 | 119.7° | 120.0° |
| CD | CG | CB | C5 | 171.9° | 180.0° |
| CG | CD | H2 | H3 | 119.9° | 120.0° |
| CD | CG | H4 | H5 | 120.9° | 120.0° |
| CD | CG | CB | H6 | 68.0° | 60.0° |
| CD | CG | CB | H7 | 51.7° | 60.0° |
| CG | CB | C5 | H6 | 120.2° | 120.0° |
| CG | CB | C5 | H7 | 120.1° | 120.0° |
| CG | CB | C5 | C4 | 69.2° | 95.0° |
| CG | CB | C5 | C6 | 113.9° | 85.2° |
| CB | CG | CD | H2 | 104.7° | 60.0° |
| CB | CG | CD | H3 | 15.2° | 60.0° |
| CB | CG | H4 | H5 | 121.0° | 120.0° |
| CG | CB | H6 | H7 | 119.6° | 120.0° |
| CB | C5 | C4 | C6 | 177.0° | 179.8° |
| CB | C5 | C4 | C3 | 178.4° | 179.8° |
| CB | C5 | C6 | C8 | 2.2° | 0.1° |
| CB | C5 | C6 | C7 | 178.4° | 180.0° |
| C5 | CB | CG | H4 | 52.2° | 60.0° |
| C5 | CB | CG | H5 | 68.4° | 60.0° |
| C5 | CB | H6 | H7 | 119.6° | 120.0° |
| CB | C5 | C4 | H14 | 1.6° | 0.0° |
| C5 | C4 | C3 | H14 | 180.0° | 179.8° |
| C4 | C5 | C6 | C8 | 179.1° | 179.7° |
| C4 | C5 | C6 | C7 | 1.5° | 0.2° |
| C5 | C4 | C3 | C2 | 0.2° | 0.5° |
| C4 | C5 | CB | H6 | 51.0° | 145.0° |
| C4 | C5 | CB | H7 | 170.7° | 25.0° |
| C5 | C4 | C3 | H13 | 179.8° | 179.7° |
| C6 | C5 | C4 | C3 | 1.4° | 0.5° |
| C5 | C6 | C8 | C7 | 179.4° | 179.9° |
| C5 | C6 | C8 | C9 | 179.3° | 180.0° |
| C5 | C6 | C7 | C2 | 0.1° | 0.0° |
| C5 | C6 | C7 | N11 | 178.9° | 179.9° |
| C6 | C5 | CB | H6 | 125.9° | 34.7° |
| C6 | C5 | CB | H7 | 6.2° | 154.8° |
| C5 | C6 | C8 | H8 | 0.7° | 0.2° |
| C6 | C5 | C4 | H14 | 178.7° | 179.7° |
| C4 | C3 | C2 | H13 | 180.0° | 179.8° |
| C4 | C3 | C2 | C7 | 1.7° | 0.2° |
| C4 | C3 | C2 | N | 178.7° | 179.7° |
| C6 | C8 | C9 | H8 | 180.0° | 179.9° |
| C6 | C8 | C9 | C10 | 0.6° | 0.0° |
| C8 | C6 | C7 | C2 | 179.5° | 180.0° |
| C8 | C6 | C7 | N11 | 0.5° | 0.0° |
| C6 | C8 | C9 | H9 | 179.4° | 179.9° |
| C9 | C8 | C6 | C7 | 0.1° | 0.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | N11 | 0.8° | 0.1° |
| C8 | C9 | C10 | C | 179.3° | 180.0° |
| C6 | C7 | C2 | C3 | 1.6° | 0.0° |
| C6 | C7 | C2 | N11 | 179.0° | 179.9° |
| C6 | C7 | C2 | N | 178.9° | 180.0° |
| C6 | C7 | N11 | C10 | 0.3° | 0.1° |
| C7 | C6 | C8 | H8 | 179.9° | 179.9° |
| C3 | C2 | C7 | N | 177.3° | 179.9° |
| C3 | C2 | C7 | N11 | 179.5° | 179.9° |
| C3 | C2 | N | H11 | 180.0° | 179.9° |
| C3 | C2 | N | H12 | 60.0° | 0.0° |
| C2 | C3 | C4 | H14 | 179.7° | 179.7° |
| C9 | C10 | N11 | C7 | 0.4° | 0.2° |
| C9 | C10 | N11 | C | 179.9° | 179.9° |
| C9 | C10 | C | O | 20.2° | 0.1° |
| C9 | C10 | C | O1 | 160.1° | 180.0° |
| C10 | C9 | C8 | H8 | 179.4° | 179.9° |
| C2 | C7 | N11 | C10 | 179.2° | 180.0° |
| C7 | C2 | N | H11 | 2.8° | 0.0° |
| C7 | C2 | N | H12 | 122.8° | 180.0° |
| C7 | C2 | C3 | H13 | 178.3° | 180.0° |
| N11 | C7 | C2 | N | 2.1° | 0.0° |
| C7 | N11 | C10 | C | 179.7° | 180.0° |
| C2 | N | H11 | H12 | 120.0° | 179.9° |
| N | C2 | C3 | H13 | 1.3° | 0.1° |
| N11 | C10 | C | O | 159.7° | 180.0° |
| N11 | C10 | C | O1 | 20.1° | 0.1° |
| N11 | C10 | C9 | H9 | 179.2° | 180.0° |
| C10 | C | O | O1 | 179.8° | 180.0° |
| C | C10 | C9 | H9 | 0.7° | 0.1° |
| C10 | C | O1 | H10 | 179.8° | 180.0° |
| O | C | O1 | H10 | 0.0° | 0.0° |
| H2 | CD | CG | H4 | 135.6° | 180.0° |
| H2 | CD | CG | H5 | 15.0° | 60.0° |
| H3 | CD | CG | H4 | 104.5° | 60.0° |
| H3 | CD | CG | H5 | 135.0° | 180.0° |
| H4 | CG | CB | H6 | 172.3° | 180.0° |
| H4 | CG | CB | H7 | 68.0° | 60.0° |
| H5 | CG | CB | H6 | 51.7° | 60.0° |
| H5 | CG | CB | H7 | 171.4° | 180.0° |
| H8 | C8 | C9 | H9 | 0.6° | 0.0° |
| H13 | C3 | C4 | H14 | 0.3° | 0.1° |
