A1IIR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C04 | C05 | sing | 1.53Å | 1.56Å | |
| C04 | N03 | sing | 1.47Å | 1.55Å | |
| C01 | C02 | sing | 1.53Å | 1.48Å | |
| C01 | N06 | sing | 1.47Å | 1.52Å | |
| C05 | N06 | sing | 1.47Å | 1.50Å | |
| C02 | N03 | sing | 1.47Å | 1.53Å | |
| N03 | C07 | sing | 1.35Å | 1.37Å | |
| O12 | C11 | sing | 1.34Å | 1.47Å | Aromatic |
| O12 | C08 | sing | 1.35Å | 1.45Å | Aromatic |
| C07 | C08 | sing | 1.47Å | 1.35Å | |
| C07 | O13 | doub | 1.22Å | 1.23Å | |
| C11 | C10 | doub | 1.35Å | 1.34Å | Aromatic |
| C08 | C09 | doub | 1.37Å | 1.34Å | Aromatic |
| C10 | C09 | sing | 1.40Å | 1.36Å | Aromatic |
| C02 | H1 | sing | 1.09Å | 1.10Å | |
| C02 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| N06 | H5 | sing | 1.01Å | 1.00Å | |
| C05 | H7 | sing | 1.09Å | 1.10Å | |
| C05 | H8 | sing | 1.09Å | 1.10Å | |
| C04 | H9 | sing | 1.09Å | 1.10Å | |
| C04 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C09 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C05 | C04 | N03 | 107.5° | 108.5° |
| C04 | C05 | N06 | 113.7° | 109.3° |
| C04 | C05 | H7 | 108.4° | 109.4° |
| C04 | C05 | H8 | 108.4° | 109.5° |
| C05 | C04 | H9 | 110.0° | 109.6° |
| C05 | C04 | H10 | 110.0° | 109.6° |
| C04 | N03 | C02 | 121.8° | 118.2° |
| C04 | N03 | C07 | 123.6° | 120.8° |
| N03 | C04 | H9 | 110.0° | 109.6° |
| N03 | C04 | H10 | 110.0° | 109.6° |
| C02 | C01 | N06 | 113.5° | 109.4° |
| C01 | C02 | N03 | 107.8° | 108.5° |
| C01 | C02 | H1 | 109.9° | 109.6° |
| C01 | C02 | H2 | 109.9° | 109.8° |
| C02 | C01 | H3 | 108.5° | 109.5° |
| C02 | C01 | H4 | 108.5° | 109.5° |
| C01 | N06 | C05 | 115.0° | 111.3° |
| N06 | C01 | H3 | 108.5° | 109.5° |
| N06 | C01 | H4 | 108.5° | 109.5° |
| C01 | N06 | H5 | 108.1° | 111.0° |
| C05 | N06 | H5 | 108.1° | 111.0° |
| N06 | C05 | H7 | 108.4° | 109.5° |
| N06 | C05 | H8 | 108.4° | 109.5° |
| C02 | N03 | C07 | 114.4° | 120.9° |
| N03 | C02 | H1 | 109.9° | 109.6° |
| N03 | C02 | H2 | 109.9° | 109.7° |
| N03 | C07 | C08 | 122.4° | 120.0° |
| N03 | C07 | O13 | 119.2° | 120.0° |
| C11 | O12 | C08 | 103.3° | 109.4° |
| O12 | C11 | C10 | 107.3° | 108.8° |
| O12 | C11 | H11 | 126.4° | 125.7° |
| O12 | C08 | C07 | 125.0° | 126.0° |
| O12 | C08 | C09 | 108.9° | 108.0° |
| C08 | C07 | O13 | 118.4° | 120.0° |
| C07 | C08 | C09 | 126.0° | 126.0° |
| C11 | C10 | C09 | 111.1° | 107.1° |
| C10 | C11 | H11 | 126.3° | 125.6° |
| C11 | C10 | H12 | 124.4° | 126.4° |
| C08 | C09 | C10 | 109.4° | 106.7° |
| C08 | C09 | H13 | 125.3° | 126.6° |
| C09 | C10 | H12 | 124.4° | 126.4° |
| C10 | C09 | H13 | 125.3° | 126.7° |
| H1 | C02 | H2 | 109.5° | 109.6° |
| H3 | C01 | H4 | 109.5° | 109.5° |
| H7 | C05 | H8 | 109.5° | 109.5° |
| H9 | C04 | H10 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C05 | C04 | N03 | H9 | 119.7° | 119.7° |
| C05 | C04 | N03 | H10 | 119.7° | 119.7° |
| C04 | C05 | N06 | C01 | 30.6° | 63.1° |
| C04 | C05 | N06 | H7 | 120.6° | 119.9° |
| C04 | C05 | N06 | H8 | 120.6° | 120.0° |
| C05 | C04 | N03 | C02 | 53.8° | 51.2° |
| C05 | C04 | N03 | C07 | 120.1° | 128.8° |
| C04 | C05 | N06 | H5 | 151.4° | 61.0° |
| C04 | C05 | H7 | H8 | 118.1° | 120.1° |
| C05 | C04 | H9 | H10 | 120.9° | 120.5° |
| C04 | N03 | C02 | C01 | 24.7° | 51.2° |
| N03 | C04 | C05 | N06 | 21.9° | 53.8° |
| C04 | N03 | C02 | C07 | 174.5° | 180.0° |
| C04 | N03 | C07 | C08 | 4.5° | 7.0° |
| C04 | N03 | C07 | O13 | 176.3° | 173.0° |
| C04 | N03 | C02 | H1 | 144.5° | 170.9° |
| C04 | N03 | C02 | H2 | 95.0° | 68.7° |
| N03 | C04 | C05 | H7 | 98.7° | 173.8° |
| N03 | C04 | C05 | H8 | 142.5° | 66.1° |
| N03 | C04 | H9 | H10 | 121.0° | 120.5° |
| C02 | C01 | N06 | H3 | 120.6° | 120.0° |
| C02 | C01 | N06 | H4 | 120.6° | 120.0° |
| C02 | C01 | N06 | C05 | 63.9° | 63.1° |
| C01 | C02 | N03 | H1 | 119.7° | 119.7° |
| C01 | C02 | N03 | H2 | 119.8° | 119.9° |
| C01 | C02 | N03 | C07 | 149.7° | 128.8° |
| C01 | C02 | H1 | H2 | 120.8° | 120.6° |
| C02 | C01 | H3 | H4 | 118.2° | 120.1° |
| C02 | C01 | N06 | H5 | 175.3° | 61.0° |
| C01 | N06 | C05 | H5 | 120.8° | 124.1° |
| N06 | C01 | C02 | N03 | 33.0° | 53.9° |
| N06 | C01 | C02 | H1 | 86.8° | 173.5° |
| N06 | C01 | C02 | H2 | 152.7° | 66.0° |
| N06 | C01 | H3 | H4 | 118.2° | 120.0° |
| C01 | N06 | C05 | H7 | 151.2° | 177.0° |
| C01 | N06 | C05 | H8 | 90.0° | 56.9° |
| C05 | N06 | C01 | H3 | 56.7° | 176.9° |
| C05 | N06 | C01 | H4 | 175.5° | 56.9° |
| N06 | C05 | H7 | H8 | 118.0° | 120.1° |
| N06 | C05 | C04 | H9 | 97.7° | 65.9° |
| N06 | C05 | C04 | H10 | 141.7° | 173.5° |
| C02 | N03 | C07 | C08 | 178.8° | 172.9° |
| C02 | N03 | C07 | O13 | 1.9° | 7.1° |
| N03 | C02 | H1 | H2 | 120.8° | 120.4° |
| N03 | C02 | C01 | H3 | 87.7° | 173.8° |
| N03 | C02 | C01 | H4 | 153.5° | 66.1° |
| C02 | N03 | C04 | H9 | 65.8° | 68.5° |
| C02 | N03 | C04 | H10 | 173.5° | 170.9° |
| N03 | C07 | C08 | O12 | 47.2° | 7.1° |
| N03 | C07 | C08 | O13 | 179.3° | 180.0° |
| N03 | C07 | C08 | C09 | 136.6° | 172.6° |
| C07 | N03 | C02 | H1 | 30.0° | 9.1° |
| C07 | N03 | C02 | H2 | 90.5° | 111.3° |
| C07 | N03 | C04 | H9 | 120.2° | 111.5° |
| C07 | N03 | C04 | H10 | 0.4° | 9.1° |
| C11 | O12 | C08 | C07 | 178.3° | 180.0° |
| O12 | C11 | C10 | H11 | 180.0° | 180.0° |
| C11 | O12 | C08 | C09 | 1.6° | 0.2° |
| O12 | C11 | C10 | C09 | 0.3° | 0.2° |
| O12 | C11 | C10 | H12 | 179.7° | 180.0° |
| O12 | C08 | C07 | C09 | 176.2° | 179.7° |
| O12 | C08 | C07 | O13 | 132.1° | 172.9° |
| C08 | O12 | C11 | C10 | 1.1° | 0.0° |
| O12 | C08 | C09 | C10 | 1.4° | 0.4° |
| C08 | O12 | C11 | H11 | 178.9° | 180.0° |
| O12 | C08 | C09 | H13 | 178.6° | 179.8° |
| C07 | C08 | C09 | C10 | 178.2° | 179.9° |
| C07 | C08 | C09 | H13 | 1.8° | 0.0° |
| O13 | C07 | C08 | C09 | 44.2° | 7.4° |
| C11 | C10 | C09 | C08 | 0.7° | 0.3° |
| C11 | C10 | C09 | H12 | 180.0° | 179.8° |
| C11 | C10 | C09 | H13 | 179.3° | 179.8° |
| C08 | C09 | C10 | H13 | 180.0° | 179.9° |
| C08 | C09 | C10 | H12 | 179.3° | 179.8° |
| C09 | C10 | C11 | H11 | 179.7° | 179.8° |
| H1 | C02 | C01 | H3 | 152.6° | 66.5° |
| H1 | C02 | C01 | H4 | 33.8° | 53.6° |
| H2 | C02 | C01 | H3 | 32.1° | 54.0° |
| H2 | C02 | C01 | H4 | 86.7° | 174.0° |
| H3 | C01 | N06 | H5 | 64.1° | 59.0° |
| H4 | C01 | N06 | H5 | 54.7° | 179.0° |
| H5 | N06 | C05 | H7 | 88.0° | 58.9° |
| H5 | N06 | C05 | H8 | 30.8° | 179.0° |
| H7 | C05 | C04 | H9 | 141.6° | 54.1° |
| H7 | C05 | C04 | H10 | 21.0° | 66.6° |
| H8 | C05 | C04 | H9 | 22.9° | 174.2° |
| H8 | C05 | C04 | H10 | 97.8° | 53.6° |
| H11 | C11 | C10 | H12 | 0.3° | 0.0° |
| H12 | C10 | C09 | H13 | 0.7° | 0.1° |
