6LB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | O1 | sing | 1.43Å | 1.44Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| O1 | C6 | sing | 1.43Å | 1.44Å | |
| C3 | N4 | sing | 1.47Å | 1.47Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| N4 | C5 | sing | 1.47Å | 1.48Å | |
| N4 | C7 | sing | 1.47Å | 1.50Å | |
| C8 | C7 | sing | 1.53Å | 1.54Å | |
| C8 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C6 | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C3 | 110.1° | 109.2° |
| C2 | O1 | C6 | 112.6° | 113.8° |
| O1 | C2 | H9 | 109.3° | 109.5° |
| O1 | C2 | H10 | 109.3° | 109.5° |
| C2 | C3 | N4 | 109.4° | 109.3° |
| C2 | C3 | H7 | 109.5° | 109.5° |
| C2 | C3 | H8 | 109.5° | 109.6° |
| C3 | C2 | H9 | 109.3° | 109.5° |
| C3 | C2 | H10 | 109.3° | 109.5° |
| O1 | C6 | C5 | 109.8° | 109.2° |
| O1 | C6 | H13 | 109.4° | 109.5° |
| O1 | C6 | H14 | 109.4° | 109.5° |
| C3 | N4 | C5 | 109.7° | 110.8° |
| C3 | N4 | C7 | 110.7° | 111.0° |
| N4 | C3 | H7 | 109.5° | 109.5° |
| N4 | C3 | H8 | 109.5° | 109.5° |
| C6 | C5 | N4 | 109.4° | 109.3° |
| C6 | C5 | H11 | 109.5° | 109.5° |
| C6 | C5 | H12 | 109.5° | 109.5° |
| C5 | C6 | H13 | 109.4° | 109.5° |
| C5 | C6 | H14 | 109.4° | 109.5° |
| C5 | N4 | C7 | 111.2° | 111.0° |
| N4 | C5 | H11 | 109.5° | 109.5° |
| N4 | C5 | H12 | 109.5° | 109.5° |
| N4 | C7 | C8 | 110.9° | 109.5° |
| N4 | C7 | H4 | 109.1° | 109.5° |
| N4 | C7 | H5 | 109.1° | 109.5° |
| C7 | C8 | H1 | 109.5° | 109.5° |
| C7 | C8 | H2 | 109.4° | 109.5° |
| C7 | C8 | H3 | 109.5° | 109.5° |
| C8 | C7 | H4 | 109.1° | 109.5° |
| C8 | C7 | H5 | 109.1° | 109.5° |
| H1 | C8 | H2 | 109.5° | 109.5° |
| H1 | C8 | H3 | 109.5° | 109.4° |
| H2 | C8 | H3 | 109.5° | 109.5° |
| H4 | C7 | H5 | 109.5° | 109.4° |
| H7 | C3 | H8 | 109.5° | 109.5° |
| H9 | C2 | H10 | 109.5° | 109.6° |
| H11 | C5 | H12 | 109.5° | 109.5° |
| H13 | C6 | H14 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | H9 | 120.1° | 119.9° |
| O1 | C2 | C3 | H10 | 120.1° | 119.9° |
| O1 | C2 | C3 | N4 | 56.9° | 56.8° |
| C2 | O1 | C6 | C5 | 57.9° | 58.7° |
| O1 | C2 | C3 | H7 | 63.2° | 176.8° |
| O1 | C2 | C3 | H8 | 176.8° | 63.2° |
| O1 | C2 | H9 | H10 | 119.7° | 120.1° |
| C2 | O1 | C6 | H13 | 62.1° | 178.6° |
| C2 | O1 | C6 | H14 | 178.0° | 61.2° |
| C3 | C2 | O1 | C6 | 57.0° | 58.7° |
| C2 | C3 | N4 | H7 | 120.0° | 120.0° |
| C2 | C3 | N4 | H8 | 120.0° | 120.0° |
| C2 | C3 | N4 | C5 | 59.0° | 58.6° |
| C2 | C3 | N4 | C7 | 177.9° | 177.6° |
| C2 | C3 | H7 | H8 | 120.0° | 120.1° |
| C3 | C2 | H9 | H10 | 119.7° | 120.2° |
| O1 | C6 | C5 | H13 | 120.0° | 119.9° |
| O1 | C6 | C5 | H14 | 120.1° | 119.9° |
| O1 | C6 | C5 | N4 | 58.4° | 56.8° |
| C6 | O1 | C2 | H9 | 177.1° | 61.2° |
| C6 | O1 | C2 | H10 | 63.0° | 178.6° |
| O1 | C6 | C5 | H11 | 178.4° | 63.1° |
| O1 | C6 | C5 | H12 | 61.5° | 176.8° |
| O1 | C6 | H13 | H14 | 119.9° | 120.1° |
| C3 | N4 | C5 | C6 | 60.0° | 58.6° |
| C3 | N4 | C5 | C7 | 122.8° | 123.8° |
| C3 | N4 | C7 | C8 | 76.7° | 66.3° |
| C3 | N4 | C7 | H4 | 43.5° | 53.7° |
| C3 | N4 | C7 | H5 | 163.1° | 173.6° |
| N4 | C3 | H7 | H8 | 120.0° | 120.0° |
| N4 | C3 | C2 | H9 | 176.9° | 63.1° |
| N4 | C3 | C2 | H10 | 63.3° | 176.7° |
| C3 | N4 | C5 | H11 | 180.0° | 61.3° |
| C3 | N4 | C5 | H12 | 60.0° | 178.5° |
| C6 | C5 | N4 | H11 | 120.0° | 120.0° |
| C6 | C5 | N4 | H12 | 120.0° | 119.9° |
| C6 | C5 | N4 | C7 | 177.1° | 177.6° |
| C6 | C5 | H11 | H12 | 120.1° | 120.1° |
| C5 | C6 | H13 | H14 | 119.8° | 120.1° |
| C5 | N4 | C7 | C8 | 45.5° | 170.0° |
| C5 | N4 | C7 | H4 | 165.7° | 70.0° |
| C5 | N4 | C7 | H5 | 74.7° | 50.0° |
| C5 | N4 | C3 | H7 | 61.0° | 178.6° |
| C5 | N4 | C3 | H8 | 179.0° | 61.4° |
| N4 | C5 | H11 | H12 | 120.0° | 120.1° |
| N4 | C5 | C6 | H13 | 61.6° | 176.7° |
| N4 | C5 | C6 | H14 | 178.5° | 63.1° |
| N4 | C7 | C8 | H4 | 120.2° | 120.0° |
| N4 | C7 | C8 | H5 | 120.2° | 120.0° |
| N4 | C7 | C8 | H1 | 180.0° | 60.0° |
| N4 | C7 | C8 | H2 | 60.0° | 60.0° |
| N4 | C7 | C8 | H3 | 60.0° | 180.0° |
| N4 | C7 | H4 | H5 | 119.3° | 120.0° |
| C7 | N4 | C3 | H7 | 62.1° | 57.6° |
| C7 | N4 | C3 | H8 | 57.9° | 62.4° |
| C7 | N4 | C5 | H11 | 57.2° | 62.5° |
| C7 | N4 | C5 | H12 | 62.9° | 57.7° |
| C7 | C8 | H1 | H2 | 120.0° | 120.0° |
| C7 | C8 | H1 | H3 | 120.0° | 120.0° |
| C7 | C8 | H2 | H3 | 120.0° | 120.0° |
| C8 | C7 | H4 | H5 | 119.3° | 120.0° |
| H1 | C8 | H2 | H3 | 120.0° | 119.9° |
| H1 | C8 | C7 | H4 | 59.8° | 60.0° |
| H1 | C8 | C7 | H5 | 59.8° | 180.0° |
| H2 | C8 | C7 | H4 | 179.8° | 180.0° |
| H2 | C8 | C7 | H5 | 60.2° | 60.0° |
| H3 | C8 | C7 | H4 | 60.2° | 60.0° |
| H3 | C8 | C7 | H5 | 179.8° | 60.0° |
| H7 | C3 | C2 | H9 | 56.9° | 56.9° |
| H7 | C3 | C2 | H10 | 176.7° | 63.3° |
| H8 | C3 | C2 | H9 | 63.1° | 177.0° |
| H8 | C3 | C2 | H10 | 56.7° | 56.8° |
| H11 | C5 | C6 | H13 | 58.4° | 56.8° |
| H11 | C5 | C6 | H14 | 61.5° | 177.0° |
| H12 | C5 | C6 | H13 | 178.4° | 63.3° |
| H12 | C5 | C6 | H14 | 58.5° | 56.8° |
