ISA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| I | CZ | sing | 2.10Å | 1.99Å | |
| CZ | CE1 | doub | 1.38Å | 1.41Å | Aromatic |
| CZ | CE2 | sing | 1.38Å | 1.35Å | Aromatic |
| CE1 | CD1 | sing | 1.38Å | 1.36Å | Aromatic |
| CE1 | HE1 | sing | 1.08Å | 1.10Å | |
| CD1 | CG | doub | 1.38Å | 1.40Å | Aromatic |
| CD1 | HD1 | sing | 1.08Å | 1.10Å | |
| CE2 | CD2 | doub | 1.38Å | 1.40Å | Aromatic |
| CE2 | HE2 | sing | 1.08Å | 1.10Å | |
| CD2 | CG | sing | 1.38Å | 1.42Å | Aromatic |
| CD2 | HD2 | sing | 1.08Å | 1.10Å | |
| CG | C4 | sing | 1.51Å | 1.48Å | |
| C4 | C3 | sing | 1.53Å | 1.61Å | |
| C4 | H41 | sing | 1.09Å | 1.12Å | |
| C4 | H42 | sing | 1.09Å | 1.12Å | |
| C3 | S3 | sing | 1.81Å | 1.79Å | |
| C3 | C2 | sing | 1.51Å | 1.46Å | |
| C3 | H3 | sing | 1.09Å | 1.11Å | |
| S3 | HS3 | sing | 1.34Å | 0.95Å | |
| C2 | O3 | doub | 1.21Å | 1.26Å | |
| C2 | 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) |
| I | CZ | CE1 | 118.9° | 120.0° |
| I | CZ | CE2 | 119.9° | 120.0° |
| CE1 | CZ | CE2 | 121.0° | 120.0° |
| CZ | CE1 | CD1 | 120.9° | 120.0° |
| CZ | CE1 | HE1 | 121.2° | 119.9° |
| CZ | CE2 | CD2 | 118.7° | 119.9° |
| CZ | CE2 | HE2 | 118.7° | 120.0° |
| CD1 | CE1 | HE1 | 118.0° | 120.0° |
| CE1 | CD1 | CG | 120.2° | 120.0° |
| CE1 | CD1 | HD1 | 118.5° | 120.0° |
| CG | CD1 | HD1 | 121.3° | 119.9° |
| CD1 | CG | CD2 | 117.5° | 120.0° |
| CD1 | CG | C4 | 120.8° | 120.0° |
| CD2 | CE2 | HE2 | 122.6° | 120.1° |
| CE2 | CD2 | CG | 121.7° | 120.0° |
| CE2 | CD2 | HD2 | 118.5° | 119.9° |
| CG | CD2 | HD2 | 119.9° | 120.0° |
| CD2 | CG | C4 | 121.7° | 120.0° |
| CG | C4 | C3 | 117.4° | 109.5° |
| CG | C4 | H41 | 109.3° | 109.4° |
| CG | C4 | H42 | 109.3° | 109.4° |
| C3 | C4 | H41 | 109.3° | 109.5° |
| C3 | C4 | H42 | 109.4° | 109.6° |
| C4 | C3 | S3 | 113.0° | 109.5° |
| C4 | C3 | C2 | 114.2° | 109.4° |
| C4 | C3 | H3 | 105.0° | 109.5° |
| H41 | C4 | H42 | 100.8° | 109.5° |
| S3 | C3 | C2 | 113.7° | 109.5° |
| S3 | C3 | H3 | 105.6° | 109.5° |
| C3 | S3 | HS3 | 113.1° | 100.0° |
| C2 | C3 | H3 | 104.1° | 109.4° |
| C3 | C2 | O3 | 117.1° | 120.0° |
| C3 | C2 | O2 | 118.2° | 120.0° |
| O3 | C2 | O2 | 124.6° | 120.0° |
| C2 | O2 | HO2 | 118.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| I | CZ | CE1 | CE2 | 175.6° | 179.9° |
| I | CZ | CE1 | CD1 | 175.2° | 179.9° |
| I | CZ | CE1 | HE1 | 4.9° | 0.1° |
| I | CZ | CE2 | CD2 | 174.7° | 179.7° |
| I | CZ | CE2 | HE2 | 5.3° | 0.1° |
| CZ | CE1 | CD1 | HE1 | 180.0° | 180.0° |
| CZ | CE1 | CD1 | CG | 0.2° | 0.0° |
| CZ | CE1 | CD1 | HD1 | 179.7° | 180.0° |
| CE1 | CZ | CE2 | CD2 | 0.8° | 0.2° |
| CE1 | CZ | CE2 | HE2 | 179.1° | 180.0° |
| CE2 | CZ | CE1 | CD1 | 0.4° | 0.0° |
| CE2 | CZ | CE1 | HE1 | 179.5° | 180.0° |
| CZ | CE2 | CD2 | HE2 | 180.0° | 179.8° |
| CZ | CE2 | CD2 | CG | 0.6° | 0.5° |
| CZ | CE2 | CD2 | HD2 | 179.4° | 180.0° |
| CE1 | CD1 | CG | HD1 | 180.0° | 180.0° |
| CE1 | CD1 | CG | CD2 | 0.4° | 0.3° |
| CE1 | CD1 | CG | C4 | 178.6° | 179.9° |
| HE1 | CE1 | CD1 | CG | 179.8° | 180.0° |
| HE1 | CE1 | CD1 | HD1 | 0.2° | 0.0° |
| CD1 | CG | CD2 | CE2 | 0.0° | 0.5° |
| CD1 | CG | CD2 | C4 | 178.2° | 179.7° |
| CD1 | CG | CD2 | HD2 | 180.0° | 180.0° |
| CD1 | CG | C4 | C3 | 84.1° | 90.0° |
| CD1 | CG | C4 | H41 | 41.2° | 30.0° |
| CD1 | CG | C4 | H42 | 150.6° | 150.0° |
| HD1 | CD1 | CG | CD2 | 179.5° | 179.7° |
| HD1 | CD1 | CG | C4 | 1.4° | 0.0° |
| CE2 | CD2 | CG | HD2 | 180.0° | 179.5° |
| CE2 | CD2 | CG | C4 | 178.2° | 179.7° |
| HE2 | CE2 | CD2 | CG | 179.4° | 179.7° |
| HE2 | CE2 | CD2 | HD2 | 0.6° | 0.2° |
| CD2 | CG | C4 | C3 | 97.8° | 90.3° |
| CD2 | CG | C4 | H41 | 136.9° | 149.7° |
| CD2 | CG | C4 | H42 | 27.5° | 29.8° |
| HD2 | CD2 | CG | C4 | 1.8° | 0.2° |
| CG | C4 | C3 | H41 | 125.3° | 120.0° |
| CG | C4 | C3 | H42 | 125.3° | 120.0° |
| CG | C4 | H41 | H42 | 115.0° | 119.9° |
| CG | C4 | C3 | S3 | 121.8° | 60.0° |
| CG | C4 | C3 | C2 | 10.2° | 180.0° |
| CG | C4 | C3 | H3 | 123.6° | 60.0° |
| C3 | C4 | H41 | H42 | 115.1° | 120.1° |
| C4 | C3 | S3 | C2 | 132.3° | 120.0° |
| C4 | C3 | S3 | H3 | 114.2° | 120.0° |
| C4 | C3 | C2 | H3 | 113.9° | 120.0° |
| C4 | C3 | S3 | HS3 | 180.0° | 60.0° |
| C4 | C3 | C2 | O3 | 114.7° | 30.1° |
| C4 | C3 | C2 | O2 | 68.7° | 150.0° |
| H41 | C4 | C3 | S3 | 3.5° | 60.0° |
| H41 | C4 | C3 | C2 | 135.5° | 60.1° |
| H41 | C4 | C3 | H3 | 111.1° | NaN° |
| H42 | C4 | C3 | S3 | 112.9° | 180.0° |
| H42 | C4 | C3 | C2 | 115.0° | 60.0° |
| H42 | C4 | C3 | H3 | 1.6° | 60.0° |
| S3 | C3 | C2 | H3 | 114.4° | 120.0° |
| S3 | C3 | C2 | O3 | 17.0° | 89.9° |
| S3 | C3 | C2 | O2 | 159.6° | 90.0° |
| C2 | C3 | S3 | HS3 | 47.7° | 60.0° |
| C3 | C2 | O3 | O2 | 176.4° | 179.9° |
| C3 | C2 | O2 | HO2 | 180.0° | 180.0° |
| H3 | C3 | S3 | HS3 | 65.8° | 180.0° |
| H3 | C3 | C2 | O3 | 131.4° | 150.0° |
| H3 | C3 | C2 | O2 | 45.2° | 30.0° |
| O3 | C2 | O2 | HO2 | 3.7° | 0.1° |
