A1BDB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O03 | C02 | doub | 1.21Å | 1.26Å | |
| O01 | C02 | sing | 1.34Å | 1.26Å | |
| C02 | C04 | sing | 1.51Å | 1.56Å | |
| C04 | C05 | sing | 1.53Å | 1.49Å | |
| C04 | C09 | sing | 1.53Å | 1.54Å | |
| C05 | C06 | sing | 1.53Å | 1.50Å | |
| C09 | N08 | sing | 1.47Å | 1.49Å | |
| C06 | C07 | sing | 1.53Å | 1.53Å | |
| N08 | C07 | sing | 1.47Å | 1.49Å | |
| C04 | H1 | sing | 1.09Å | 1.10Å | |
| C05 | H2 | sing | 1.09Å | 1.10Å | |
| C05 | H3 | sing | 1.09Å | 1.10Å | |
| C06 | H4 | sing | 1.09Å | 1.10Å | |
| C06 | H5 | sing | 1.09Å | 1.10Å | |
| C07 | H6 | sing | 1.09Å | 1.10Å | |
| C07 | H7 | sing | 1.09Å | 1.10Å | |
| C09 | H8 | sing | 1.09Å | 1.10Å | |
| C09 | H9 | sing | 1.09Å | 1.10Å | |
| N08 | H10 | sing | 1.01Å | 1.00Å | |
| O01 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O03 | C02 | O01 | 120.8° | 120.0° |
| O03 | C02 | C04 | 119.7° | 120.0° |
| O01 | C02 | C04 | 119.5° | 120.0° |
| C02 | O01 | H12 | 109.5° | 117.0° |
| C02 | C04 | C05 | 107.4° | 109.5° |
| C02 | C04 | C09 | 109.7° | 109.5° |
| C02 | C04 | H1 | 108.7° | 109.5° |
| C05 | C04 | C09 | 112.5° | 109.3° |
| C04 | C05 | C06 | 113.2° | 109.2° |
| C05 | C04 | H1 | 109.6° | 109.6° |
| C04 | C05 | H2 | 108.5° | 109.5° |
| C04 | C05 | H3 | 108.5° | 109.6° |
| C04 | C09 | N08 | 112.1° | 109.5° |
| C09 | C04 | H1 | 108.9° | 109.5° |
| C04 | C09 | H8 | 108.8° | 109.4° |
| C04 | C09 | H9 | 108.8° | 109.5° |
| C05 | C06 | C07 | 112.4° | 109.3° |
| C06 | C05 | H2 | 108.5° | 109.5° |
| C06 | C05 | H3 | 108.5° | 109.5° |
| C05 | C06 | H4 | 108.7° | 109.5° |
| C05 | C06 | H5 | 108.7° | 109.5° |
| C09 | N08 | C07 | 112.8° | 111.2° |
| N08 | C09 | H8 | 108.8° | 109.5° |
| N08 | C09 | H9 | 108.8° | 109.5° |
| C09 | N08 | H10 | 108.6° | 111.0° |
| C06 | C07 | N08 | 110.9° | 109.5° |
| C07 | C06 | H4 | 108.7° | 109.5° |
| C07 | C06 | H5 | 108.7° | 109.5° |
| C06 | C07 | H6 | 109.1° | 109.5° |
| C06 | C07 | H7 | 109.1° | 109.5° |
| N08 | C07 | H6 | 109.1° | 109.5° |
| N08 | C07 | H7 | 109.1° | 109.5° |
| C07 | N08 | H10 | 108.6° | 110.9° |
| H2 | C05 | H3 | 109.5° | 109.6° |
| H4 | C06 | H5 | 109.5° | 109.5° |
| H6 | C07 | H7 | 109.5° | 109.4° |
| H8 | C09 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O03 | C02 | O01 | C04 | 179.7° | 179.7° |
| O03 | C02 | C04 | C05 | 128.1° | 0.2° |
| O03 | C02 | C04 | C09 | 109.3° | 119.5° |
| O03 | C02 | C04 | H1 | 9.7° | 120.4° |
| O03 | C02 | O01 | H12 | 0.0° | 0.3° |
| O01 | C02 | C04 | C05 | 51.6° | 180.0° |
| O01 | C02 | C04 | C09 | 71.0° | 60.2° |
| O01 | C02 | C04 | H1 | 170.0° | 59.9° |
| C02 | C04 | C05 | C09 | 120.8° | 119.9° |
| C02 | C04 | C05 | H1 | 117.9° | 120.1° |
| C02 | C04 | C09 | H1 | 118.8° | 120.1° |
| C02 | C04 | C05 | C06 | 177.7° | 177.6° |
| C02 | C04 | C09 | N08 | 157.8° | 179.1° |
| C02 | C04 | C05 | H2 | 61.7° | 62.6° |
| C02 | C04 | C05 | H3 | 57.2° | 57.7° |
| C02 | C04 | C09 | H8 | 37.4° | 59.1° |
| C02 | C04 | C09 | H9 | 81.8° | 60.8° |
| C04 | C02 | O01 | H12 | 179.7° | 180.0° |
| C05 | C04 | C09 | H1 | 121.7° | 120.0° |
| C04 | C05 | C06 | H2 | 120.6° | 119.9° |
| C04 | C05 | C06 | H3 | 120.5° | 119.9° |
| C05 | C04 | C09 | N08 | 38.3° | 59.2° |
| C04 | C05 | C06 | C07 | 15.1° | 57.7° |
| C04 | C05 | H2 | H3 | 118.3° | 120.2° |
| C04 | C05 | C06 | H4 | 105.4° | 62.3° |
| C04 | C05 | C06 | H5 | 135.5° | 177.7° |
| C05 | C04 | C09 | H8 | 82.1° | 60.8° |
| C05 | C04 | C09 | H9 | 158.7° | 179.3° |
| C09 | C04 | C05 | C06 | 56.9° | 57.7° |
| C04 | C09 | N08 | H8 | 120.4° | 120.0° |
| C04 | C09 | N08 | H9 | 120.4° | 120.1° |
| C04 | C09 | N08 | C07 | 19.6° | 61.7° |
| C09 | C04 | C05 | H2 | 177.5° | 177.5° |
| C09 | C04 | C05 | H3 | 63.7° | 62.2° |
| C04 | C09 | H8 | H9 | 118.7° | 120.0° |
| C04 | C09 | N08 | H10 | 100.9° | 174.2° |
| C05 | C06 | C07 | H4 | 120.4° | 119.9° |
| C05 | C06 | C07 | H5 | 120.4° | 120.0° |
| C05 | C06 | C07 | N08 | 42.5° | 59.1° |
| C06 | C05 | C04 | H1 | 64.4° | 62.3° |
| C06 | C05 | H2 | H3 | 118.3° | 120.1° |
| C05 | C06 | H4 | H5 | 118.7° | 120.1° |
| C05 | C06 | C07 | H6 | 77.7° | 179.2° |
| C05 | C06 | C07 | H7 | 162.7° | 60.9° |
| C09 | N08 | C07 | C06 | 61.3° | 61.7° |
| C09 | N08 | C07 | H10 | 120.5° | 124.1° |
| N08 | C09 | C04 | H1 | 83.3° | 60.8° |
| C09 | N08 | C07 | H6 | 58.9° | 178.2° |
| C09 | N08 | C07 | H7 | 178.5° | 58.3° |
| N08 | C09 | H8 | H9 | 118.8° | 120.0° |
| C06 | C07 | N08 | H6 | 120.2° | 120.1° |
| C06 | C07 | N08 | H7 | 120.2° | 120.0° |
| C07 | C06 | C05 | H2 | 135.6° | 177.5° |
| C07 | C06 | C05 | H3 | 105.5° | 62.3° |
| C07 | C06 | H4 | H5 | 118.6° | 120.2° |
| C06 | C07 | H6 | H7 | 119.3° | 120.0° |
| C06 | C07 | N08 | H10 | 59.2° | 174.2° |
| N08 | C07 | C06 | H4 | 163.0° | 60.8° |
| N08 | C07 | C06 | H5 | 77.9° | 179.1° |
| N08 | C07 | H6 | H7 | 119.3° | 119.9° |
| C07 | N08 | C09 | H8 | 140.0° | 58.2° |
| C07 | N08 | C09 | H9 | 100.8° | 178.2° |
| H1 | C04 | C05 | H2 | 56.2° | 57.6° |
| H1 | C04 | C05 | H3 | 175.1° | 177.8° |
| H1 | C04 | C09 | H8 | 156.2° | 179.2° |
| H1 | C04 | C09 | H9 | 37.1° | 59.2° |
| H2 | C05 | C06 | H4 | 15.2° | 57.6° |
| H2 | C05 | C06 | H5 | 103.9° | 62.5° |
| H3 | C05 | C06 | H4 | 134.1° | 177.8° |
| H3 | C05 | C06 | H5 | 15.0° | 57.7° |
| H4 | C06 | C07 | H6 | 42.7° | 59.3° |
| H4 | C06 | C07 | H7 | 76.8° | 179.2° |
| H5 | C06 | C07 | H6 | 161.9° | 60.8° |
| H5 | C06 | C07 | H7 | 42.3° | 59.1° |
| H6 | C07 | N08 | H10 | 179.4° | 54.1° |
| H7 | C07 | N08 | H10 | 61.1° | 65.8° |
| H8 | C09 | N08 | H10 | 19.5° | 65.8° |
| H9 | C09 | N08 | H10 | 138.7° | 54.2° |
