A1I3G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C08 | C09 | doub | 1.38Å | 1.37Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.37Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.28Å | Aromatic |
| C07 | C06 | doub | 1.39Å | 1.41Å | Aromatic |
| C10 | CL11 | sing | 1.74Å | 1.76Å | |
| C10 | C05 | doub | 1.39Å | 1.41Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.32Å | Aromatic |
| C06 | C01 | sing | 1.51Å | 1.52Å | |
| C05 | C04 | sing | 1.51Å | 1.52Å | |
| C01 | C02 | sing | 1.53Å | 1.52Å | |
| C04 | N03 | sing | 1.47Å | 1.44Å | |
| N03 | C02 | sing | 1.47Å | 1.45Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C02 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| N03 | H5 | sing | 1.01Å | 1.00Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| C07 | H9 | sing | 1.08Å | 1.08Å | |
| C08 | H10 | sing | 1.08Å | 1.08Å | |
| C09 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C09 | C08 | C07 | 121.9° | 119.9° |
| C08 | C09 | C10 | 114.7° | 119.9° |
| C09 | C08 | H10 | 119.1° | 120.1° |
| C08 | C09 | H11 | 122.6° | 120.1° |
| C08 | C07 | C06 | 119.4° | 120.3° |
| C08 | C07 | H9 | 120.3° | 119.8° |
| C07 | C08 | H10 | 119.0° | 120.1° |
| C09 | C10 | CL11 | 110.5° | 119.9° |
| C09 | C10 | C05 | 128.8° | 120.3° |
| C10 | C09 | H11 | 122.7° | 120.0° |
| C07 | C06 | C05 | 119.7° | 119.9° |
| C07 | C06 | C01 | 119.9° | 118.5° |
| C06 | C07 | H9 | 120.3° | 119.9° |
| CL11 | C10 | C05 | 120.7° | 119.8° |
| C10 | C05 | C06 | 115.4° | 119.7° |
| C10 | C05 | C04 | 121.8° | 118.5° |
| C05 | C06 | C01 | 120.4° | 121.6° |
| C06 | C05 | C04 | 122.8° | 121.9° |
| C06 | C01 | C02 | 113.2° | 110.0° |
| C06 | C01 | H1 | 108.6° | 109.4° |
| C06 | C01 | H2 | 108.5° | 109.4° |
| C05 | C04 | N03 | 111.3° | 110.6° |
| C05 | C04 | H7 | 109.0° | 109.3° |
| C05 | C04 | H8 | 109.0° | 109.2° |
| C01 | C02 | N03 | 111.6° | 108.5° |
| C02 | C01 | H1 | 108.5° | 109.4° |
| C02 | C01 | H2 | 108.5° | 109.4° |
| C01 | C02 | H3 | 108.9° | 109.6° |
| C01 | C02 | H4 | 108.9° | 109.6° |
| C04 | N03 | C02 | 111.8° | 110.3° |
| C04 | N03 | H5 | 108.9° | 111.0° |
| N03 | C04 | H7 | 109.0° | 109.3° |
| N03 | C04 | H8 | 109.0° | 109.3° |
| N03 | C02 | H3 | 108.9° | 109.6° |
| N03 | C02 | H4 | 108.9° | 109.8° |
| C02 | N03 | H5 | 108.9° | 111.0° |
| H1 | C01 | H2 | 109.5° | 109.3° |
| H3 | C02 | H4 | 109.5° | 109.6° |
| H7 | C04 | H8 | 109.4° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C09 | C08 | C07 | H10 | 180.0° | 179.3° |
| C08 | C09 | C10 | H11 | 180.0° | 179.4° |
| C09 | C08 | C07 | C06 | 0.1° | 0.4° |
| C08 | C09 | C10 | CL11 | 179.0° | 179.6° |
| C08 | C09 | C10 | C05 | 0.2° | 0.6° |
| C09 | C08 | C07 | H9 | 179.9° | 179.7° |
| C07 | C08 | C09 | C10 | 0.2° | 0.7° |
| C08 | C07 | C06 | H9 | 180.0° | 179.9° |
| C08 | C07 | C06 | C05 | 0.1° | 0.0° |
| C08 | C07 | C06 | C01 | 179.4° | 179.8° |
| C07 | C08 | C09 | H11 | 179.8° | 179.9° |
| C09 | C10 | CL11 | C05 | 179.3° | 179.8° |
| C09 | C10 | C05 | C06 | 0.2° | 0.2° |
| C09 | C10 | C05 | C04 | 179.7° | 179.9° |
| C10 | C09 | C08 | H10 | 179.8° | 179.9° |
| C07 | C06 | C05 | C10 | 0.1° | 0.1° |
| C07 | C06 | C05 | C01 | 179.3° | 179.8° |
| C07 | C06 | C05 | C04 | 179.8° | 179.7° |
| C07 | C06 | C01 | C02 | 171.5° | 163.2° |
| C07 | C06 | C01 | H1 | 68.0° | 43.0° |
| C07 | C06 | C01 | H2 | 50.9° | 76.6° |
| C06 | C07 | C08 | H10 | 179.8° | 179.7° |
| CL11 | C10 | C05 | C06 | 179.0° | 179.9° |
| CL11 | C10 | C05 | C04 | 1.1° | 0.2° |
| CL11 | C10 | C09 | H11 | 0.9° | 0.2° |
| C10 | C05 | C06 | C04 | 179.9° | 179.9° |
| C10 | C05 | C06 | C01 | 179.4° | 179.7° |
| C10 | C05 | C04 | N03 | 158.3° | 162.7° |
| C10 | C05 | C04 | H7 | 81.4° | 42.3° |
| C10 | C05 | C04 | H8 | 38.0° | 77.1° |
| C05 | C10 | C09 | H11 | 179.8° | 180.0° |
| C05 | C06 | C01 | C02 | 9.2° | 17.0° |
| C06 | C05 | C04 | N03 | 21.5° | 17.5° |
| C05 | C06 | C01 | H1 | 111.3° | 137.1° |
| C05 | C06 | C01 | H2 | 129.8° | 103.2° |
| C06 | C05 | C04 | H7 | 98.7° | 137.8° |
| C06 | C05 | C04 | H8 | 141.8° | 102.8° |
| C05 | C06 | C07 | H9 | 179.9° | 179.8° |
| C01 | C06 | C05 | C04 | 0.5° | 0.5° |
| C06 | C01 | C02 | H1 | 120.6° | 120.1° |
| C06 | C01 | C02 | H2 | 120.5° | 120.2° |
| C06 | C01 | C02 | N03 | 39.2° | 50.5° |
| C06 | C01 | H1 | H2 | 118.3° | 119.8° |
| C06 | C01 | C02 | H3 | 159.5° | 170.2° |
| C06 | C01 | C02 | H4 | 81.2° | 69.5° |
| C01 | C06 | C07 | H9 | 0.6° | 0.3° |
| C05 | C04 | N03 | H7 | 120.3° | 120.3° |
| C05 | C04 | N03 | H8 | 120.3° | 120.2° |
| C05 | C04 | N03 | C02 | 52.1° | 52.4° |
| C05 | C04 | N03 | H5 | 172.5° | 175.9° |
| C05 | C04 | H7 | H8 | 119.1° | 119.4° |
| C01 | C02 | N03 | C04 | 62.5° | 71.3° |
| C01 | C02 | N03 | H3 | 120.3° | 119.7° |
| C01 | C02 | N03 | H4 | 120.3° | 119.8° |
| C02 | C01 | H1 | H2 | 118.3° | 119.8° |
| C01 | C02 | H3 | H4 | 119.0° | 120.4° |
| C01 | C02 | N03 | H5 | 177.2° | 165.3° |
| C04 | N03 | C02 | H5 | 120.4° | 123.5° |
| C04 | N03 | C02 | H3 | 177.2° | 169.1° |
| C04 | N03 | C02 | H4 | 57.9° | 48.6° |
| N03 | C04 | H7 | H8 | 119.1° | 119.5° |
| N03 | C02 | C01 | H1 | 81.4° | 170.6° |
| N03 | C02 | C01 | H2 | 159.7° | 69.7° |
| N03 | C02 | H3 | H4 | 119.0° | 120.6° |
| C02 | N03 | C04 | H7 | 68.2° | 172.8° |
| C02 | N03 | C04 | H8 | 172.4° | 67.8° |
| H1 | C01 | C02 | H3 | 38.9° | 69.7° |
| H1 | C01 | C02 | H4 | 158.3° | 50.7° |
| H2 | C01 | C02 | H3 | 80.0° | 50.0° |
| H2 | C01 | C02 | H4 | 39.4° | 170.4° |
| H3 | C02 | N03 | H5 | 56.8° | 45.6° |
| H4 | C02 | N03 | H5 | 62.5° | 74.9° |
| H5 | N03 | C04 | H7 | 52.2° | 63.7° |
| H5 | N03 | C04 | H8 | 67.2° | 55.7° |
| H9 | C07 | C08 | H10 | 0.2° | 0.4° |
| H10 | C08 | C09 | H11 | 0.2° | 0.5° |






