4IC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C04 | C02 | sing | 1.51Å | 1.48Å | |
| C04 | C06 | sing | 1.51Å | 1.48Å | |
| C02 | O03 | doub | 1.21Å | 1.25Å | |
| C02 | O01 | sing | 1.34Å | 1.25Å | |
| C06 | C07 | doub | 1.33Å | 1.36Å | |
| C07 | C08 | sing | 1.48Å | 1.48Å | |
| N12 | C08 | sing | 1.35Å | 1.35Å | Aromatic |
| N12 | C11 | doub | 1.30Å | 1.36Å | Aromatic |
| C08 | C09 | doub | 1.36Å | 1.40Å | Aromatic |
| C11 | N10 | sing | 1.35Å | 1.34Å | Aromatic |
| C09 | N10 | sing | 1.37Å | 1.35Å | Aromatic |
| O01 | H1 | sing | 0.97Å | 0.95Å | |
| C04 | H2 | sing | 1.09Å | 1.10Å | |
| C04 | H3 | sing | 1.09Å | 1.10Å | |
| C06 | H4 | sing | 1.08Å | 1.08Å | |
| C07 | H5 | sing | 1.08Å | 1.08Å | |
| C09 | H6 | sing | 1.08Å | 1.08Å | |
| N10 | H7 | sing | 0.97Å | 1.00Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C04 | C06 | 123.0° | 109.4° |
| C04 | C02 | O03 | 121.2° | 120.0° |
| C04 | C02 | O01 | 118.5° | 120.0° |
| C02 | C04 | H2 | 106.0° | 109.5° |
| C02 | C04 | H3 | 106.0° | 109.5° |
| C04 | C06 | C07 | 117.7° | 120.0° |
| C06 | C04 | H2 | 106.0° | 109.5° |
| C06 | C04 | H3 | 106.0° | 109.4° |
| C04 | C06 | H4 | 121.2° | 120.0° |
| O03 | C02 | O01 | 120.4° | 120.0° |
| C02 | O01 | H1 | 109.5° | 116.9° |
| C06 | C07 | C08 | 115.7° | 120.0° |
| C07 | C06 | H4 | 121.2° | 120.0° |
| C06 | C07 | H5 | 122.2° | 120.1° |
| C07 | C08 | N12 | 125.9° | 126.2° |
| C07 | C08 | C09 | 126.6° | 126.2° |
| C08 | C07 | H5 | 122.2° | 120.0° |
| C08 | N12 | C11 | 108.5° | 109.2° |
| N12 | C08 | C09 | 107.5° | 107.7° |
| N12 | C11 | N10 | 108.1° | 109.0° |
| N12 | C11 | H8 | 125.9° | 125.5° |
| C08 | C09 | N10 | 106.3° | 106.6° |
| C08 | C09 | H6 | 126.9° | 126.7° |
| C11 | N10 | C09 | 109.6° | 107.5° |
| C11 | N10 | H7 | 125.2° | 126.3° |
| N10 | C11 | H8 | 126.0° | 125.4° |
| N10 | C09 | H6 | 126.9° | 126.7° |
| C09 | N10 | H7 | 125.2° | 126.2° |
| H2 | C04 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C04 | C06 | H2 | 121.8° | 120.0° |
| C02 | C04 | C06 | H3 | 121.9° | 120.0° |
| C04 | C02 | O03 | O01 | 179.8° | 179.9° |
| C02 | C04 | C06 | C07 | 10.2° | 125.0° |
| C04 | C02 | O01 | H1 | 179.8° | 180.0° |
| C02 | C04 | H2 | H3 | 113.9° | 120.1° |
| C02 | C04 | C06 | H4 | 169.8° | 55.0° |
| C06 | C04 | C02 | O03 | 94.5° | 0.0° |
| C06 | C04 | C02 | O01 | 85.7° | 180.0° |
| C04 | C06 | C07 | H4 | 180.0° | 180.0° |
| C04 | C06 | C07 | C08 | 178.0° | 180.0° |
| C06 | C04 | H2 | H3 | 113.9° | 120.0° |
| C04 | C06 | C07 | H5 | 2.0° | 0.0° |
| O03 | C02 | O01 | H1 | 0.0° | 0.0° |
| O03 | C02 | C04 | H2 | 143.6° | 120.0° |
| O03 | C02 | C04 | H3 | 27.3° | 119.9° |
| O01 | C02 | C04 | H2 | 36.2° | 60.1° |
| O01 | C02 | C04 | H3 | 152.5° | 60.0° |
| C06 | C07 | C08 | H5 | 180.0° | 179.9° |
| C06 | C07 | C08 | N12 | 20.0° | 0.3° |
| C06 | C07 | C08 | C09 | 160.1° | 180.0° |
| C07 | C06 | C04 | H2 | 132.1° | 5.0° |
| C07 | C06 | C04 | H3 | 111.6° | 115.1° |
| C07 | C08 | N12 | C09 | 179.9° | 179.7° |
| C07 | C08 | N12 | C11 | 179.8° | 179.8° |
| C07 | C08 | C09 | N10 | 179.6° | 180.0° |
| C08 | C07 | C06 | H4 | 2.0° | 0.0° |
| C07 | C08 | C09 | H6 | 0.4° | 0.0° |
| C08 | N12 | C11 | N10 | 0.1° | 0.4° |
| N12 | C08 | C09 | N10 | 0.6° | 0.3° |
| N12 | C08 | C07 | H5 | 160.0° | 179.7° |
| N12 | C08 | C09 | H6 | 179.4° | 179.7° |
| C08 | N12 | C11 | H8 | 179.9° | 179.7° |
| C11 | N12 | C08 | C09 | 0.3° | 0.5° |
| N12 | C11 | N10 | H8 | 180.0° | 179.8° |
| N12 | C11 | N10 | C09 | 0.5° | 0.2° |
| N12 | C11 | N10 | H7 | 179.5° | 179.7° |
| C08 | C09 | N10 | C11 | 0.7° | 0.0° |
| C08 | C09 | N10 | H6 | 180.0° | 180.0° |
| C09 | C08 | C07 | H5 | 19.9° | 0.0° |
| C08 | C09 | N10 | H7 | 179.4° | 180.0° |
| C11 | N10 | C09 | H7 | 180.0° | 180.0° |
| C11 | N10 | C09 | H6 | 179.4° | 180.0° |
| C09 | N10 | C11 | H8 | 179.5° | 179.9° |
| H2 | C04 | C06 | H4 | 47.9° | 175.0° |
| H3 | C04 | C06 | H4 | 68.4° | 65.0° |
| H4 | C06 | C07 | H5 | 178.0° | 180.0° |
| H6 | C09 | N10 | H7 | 0.6° | 0.0° |
| H7 | N10 | C11 | H8 | 0.4° | 0.1° |
