A1IVT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | doub | 1.21Å | 1.27Å | |
| O03 | C02 | sing | 1.34Å | 1.24Å | |
| C02 | C04 | sing | 1.51Å | 1.56Å | |
| C04 | C05 | sing | 1.51Å | 1.49Å | |
| C10 | C11 | doub | 1.37Å | 1.39Å | Aromatic |
| C10 | C09 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C05 | C09 | sing | 1.46Å | 1.47Å | Aromatic |
| C05 | C06 | doub | 1.34Å | 1.40Å | Aromatic |
| C09 | C08 | doub | 1.41Å | 1.45Å | Aromatic |
| C12 | CL14 | sing | 1.74Å | 1.78Å | |
| C12 | C13 | doub | 1.38Å | 1.37Å | Aromatic |
| C06 | N07 | sing | 1.37Å | 1.42Å | Aromatic |
| C08 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C08 | N07 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C04 | H3 | sing | 1.09Å | 1.10Å | |
| C04 | H4 | sing | 1.09Å | 1.10Å | |
| C06 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| N07 | H7 | sing | 0.97Å | 1.00Å | |
| O03 | H8 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | O03 | 126.8° | 120.0° |
| O01 | C02 | C04 | 118.7° | 120.0° |
| O03 | C02 | C04 | 114.5° | 120.0° |
| C02 | O03 | H8 | 109.5° | 117.0° |
| C02 | C04 | C05 | 117.9° | 109.5° |
| C02 | C04 | H3 | 107.3° | 109.4° |
| C02 | C04 | H4 | 107.3° | 109.5° |
| C04 | C05 | C09 | 130.5° | 126.5° |
| C04 | C05 | C06 | 123.6° | 126.5° |
| C05 | C04 | H3 | 107.3° | 109.5° |
| C05 | C04 | H4 | 107.4° | 109.5° |
| C11 | C10 | C09 | 120.2° | 119.8° |
| C10 | C11 | C12 | 118.9° | 120.5° |
| C11 | C10 | H1 | 119.9° | 120.1° |
| C10 | C11 | H6 | 120.5° | 119.8° |
| C10 | C09 | C05 | 135.4° | 134.0° |
| C10 | C09 | C08 | 117.5° | 119.9° |
| C09 | C10 | H1 | 119.9° | 120.1° |
| C11 | C12 | CL14 | 118.9° | 119.7° |
| C11 | C12 | C13 | 124.8° | 120.6° |
| C12 | C11 | H6 | 120.6° | 119.7° |
| C09 | C05 | C06 | 105.9° | 107.0° |
| C05 | C09 | C08 | 107.1° | 106.0° |
| C05 | C06 | N07 | 110.8° | 109.9° |
| C05 | C06 | H5 | 124.6° | 125.1° |
| C09 | C08 | C13 | 123.9° | 119.4° |
| C09 | C08 | N07 | 108.1° | 107.2° |
| CL14 | C12 | C13 | 116.2° | 119.7° |
| C12 | C13 | C08 | 114.7° | 119.7° |
| C12 | C13 | H2 | 122.7° | 120.1° |
| C06 | N07 | C08 | 108.0° | 109.8° |
| N07 | C06 | H5 | 124.6° | 125.0° |
| C06 | N07 | H7 | 126.0° | 125.0° |
| C13 | C08 | N07 | 128.0° | 133.4° |
| C08 | C13 | H2 | 122.7° | 120.2° |
| C08 | N07 | H7 | 126.0° | 125.1° |
| H3 | C04 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | O03 | C04 | 178.3° | 180.0° |
| O01 | C02 | C04 | C05 | 64.6° | 0.0° |
| O01 | C02 | C04 | H3 | 174.2° | 120.0° |
| O01 | C02 | C04 | H4 | 56.6° | 120.0° |
| O01 | C02 | O03 | H8 | 0.0° | 0.0° |
| O03 | C02 | C04 | C05 | 117.0° | 180.0° |
| O03 | C02 | C04 | H3 | 4.2° | 60.0° |
| O03 | C02 | C04 | H4 | 121.8° | 60.0° |
| C02 | C04 | C05 | H3 | 121.2° | 120.0° |
| C02 | C04 | C05 | H4 | 121.2° | 120.0° |
| C02 | C04 | C05 | C09 | 61.6° | 85.0° |
| C02 | C04 | C05 | C06 | 120.2° | 95.0° |
| C02 | C04 | H3 | H4 | 116.2° | 120.0° |
| C04 | C02 | O03 | H8 | 178.3° | 180.0° |
| C04 | C05 | C09 | C10 | 2.3° | 0.1° |
| C04 | C05 | C09 | C06 | 178.4° | 179.9° |
| C04 | C05 | C09 | C08 | 178.5° | 180.0° |
| C04 | C05 | C06 | N07 | 178.7° | 180.0° |
| C05 | C04 | H3 | H4 | 116.2° | 120.0° |
| C04 | C05 | C06 | H5 | 1.2° | 0.1° |
| C11 | C10 | C09 | H1 | 180.0° | 179.7° |
| C10 | C11 | C12 | H6 | 180.0° | 180.0° |
| C11 | C10 | C09 | C05 | 179.7° | 180.0° |
| C11 | C10 | C09 | C08 | 0.6° | 0.0° |
| C10 | C11 | C12 | CL14 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.4° | 0.0° |
| C09 | C10 | C11 | C12 | 0.7° | 0.0° |
| C10 | C09 | C05 | C08 | 179.2° | 179.9° |
| C10 | C09 | C05 | C06 | 179.3° | 180.0° |
| C10 | C09 | C08 | C13 | 0.0° | 0.0° |
| C10 | C09 | C08 | N07 | 179.4° | 180.0° |
| C09 | C10 | C11 | H6 | 179.3° | 180.0° |
| C11 | C12 | CL14 | C13 | 179.7° | 180.0° |
| C11 | C12 | C13 | C08 | 0.2° | 0.0° |
| C12 | C11 | C10 | H1 | 179.3° | 179.7° |
| C11 | C12 | C13 | H2 | 179.8° | 180.0° |
| C09 | C05 | C06 | N07 | 0.2° | 0.1° |
| C05 | C09 | C08 | C13 | 179.3° | 179.9° |
| C05 | C09 | C08 | N07 | 0.1° | 0.0° |
| C05 | C09 | C10 | H1 | 0.3° | 0.3° |
| C09 | C05 | C04 | H3 | 177.2° | 35.0° |
| C09 | C05 | C04 | H4 | 59.6° | 155.0° |
| C09 | C05 | C06 | H5 | 179.7° | 180.0° |
| C06 | C05 | C09 | C08 | 0.2° | 0.1° |
| C05 | C06 | N07 | H5 | 180.0° | 179.9° |
| C05 | C06 | N07 | C08 | 0.2° | 0.0° |
| C06 | C05 | C04 | H3 | 0.9° | 145.1° |
| C06 | C05 | C04 | H4 | 118.5° | 25.0° |
| C05 | C06 | N07 | H7 | 179.8° | 179.9° |
| C09 | C08 | C13 | C12 | 0.4° | 0.0° |
| C09 | C08 | N07 | C06 | 0.1° | 0.0° |
| C09 | C08 | C13 | N07 | 179.3° | 180.0° |
| C08 | C09 | C10 | H1 | 179.4° | 179.7° |
| C09 | C08 | C13 | H2 | 179.6° | 180.0° |
| C09 | C08 | N07 | H7 | 179.9° | 180.0° |
| CL14 | C12 | C13 | C08 | 179.5° | 180.0° |
| CL14 | C12 | C13 | H2 | 0.5° | 0.1° |
| CL14 | C12 | C11 | H6 | 0.0° | 0.0° |
| C12 | C13 | C08 | H2 | 180.0° | 179.9° |
| C12 | C13 | C08 | N07 | 179.6° | 180.0° |
| C13 | C12 | C11 | H6 | 179.7° | 180.0° |
| C06 | N07 | C08 | C13 | 179.5° | 180.0° |
| C06 | N07 | C08 | H7 | 180.0° | 180.0° |
| C13 | C08 | N07 | H7 | 0.6° | 0.0° |
| N07 | C08 | C13 | H2 | 0.4° | 0.1° |
| C08 | N07 | C06 | H5 | 179.8° | 179.9° |
| H1 | C10 | C11 | H6 | 0.7° | 0.3° |
| H5 | C06 | N07 | H7 | 0.2° | 0.0° |
