UHR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O08 | C07 | sing | 1.43Å | 1.47Å | |
| O08 | C03 | sing | 1.43Å | 1.46Å | |
| C07 | C06 | sing | 1.53Å | 1.53Å | |
| C02 | C03 | sing | 1.53Å | 1.52Å | |
| C02 | N01 | sing | 1.47Å | 1.45Å | |
| C03 | C04 | sing | 1.53Å | 1.51Å | |
| C06 | C05 | sing | 1.53Å | 1.46Å | |
| C04 | C05 | sing | 1.53Å | 1.46Å | |
| C02 | H1 | sing | 1.09Å | 1.10Å | |
| C02 | H2 | sing | 1.09Å | 1.10Å | |
| C03 | H3 | sing | 1.09Å | 1.10Å | |
| C04 | H4 | sing | 1.09Å | 1.10Å | |
| C04 | H5 | sing | 1.09Å | 1.10Å | |
| C05 | H6 | sing | 1.09Å | 1.10Å | |
| C05 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H8 | sing | 1.09Å | 1.10Å | |
| C06 | H9 | sing | 1.09Å | 1.10Å | |
| C07 | H10 | sing | 1.09Å | 1.10Å | |
| C07 | H11 | sing | 1.09Å | 1.10Å | |
| N01 | H12 | sing | 1.01Å | 1.00Å | |
| N01 | H13 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | O08 | C03 | 116.0° | 114.1° |
| O08 | C07 | C06 | 118.4° | 109.4° |
| O08 | C07 | H10 | 107.2° | 109.5° |
| O08 | C07 | H11 | 107.2° | 109.5° |
| O08 | C03 | C02 | 114.3° | 109.5° |
| O08 | C03 | C04 | 111.1° | 109.5° |
| O08 | C03 | H3 | 108.1° | 109.5° |
| C07 | C06 | C05 | 116.6° | 109.2° |
| C07 | C06 | H8 | 107.7° | 109.5° |
| C07 | C06 | H9 | 107.6° | 109.6° |
| C06 | C07 | H10 | 107.2° | 109.5° |
| C06 | C07 | H11 | 107.2° | 109.5° |
| C03 | C02 | N01 | 109.2° | 109.5° |
| C02 | C03 | C04 | 108.3° | 109.5° |
| C03 | C02 | H1 | 109.5° | 109.4° |
| C03 | C02 | H2 | 109.5° | 109.5° |
| C02 | C03 | H3 | 107.3° | 109.4° |
| N01 | C02 | H1 | 109.6° | 109.5° |
| N01 | C02 | H2 | 109.5° | 109.5° |
| C02 | N01 | H12 | 109.5° | 111.0° |
| C02 | N01 | H13 | 109.5° | 111.0° |
| C03 | C04 | C05 | 106.7° | 109.2° |
| C04 | C03 | H3 | 107.4° | 109.5° |
| C03 | C04 | H4 | 110.2° | 109.6° |
| C03 | C04 | H5 | 110.2° | 109.5° |
| C06 | C05 | C04 | 112.4° | 109.0° |
| C06 | C05 | H6 | 108.7° | 109.6° |
| C06 | C05 | H7 | 108.7° | 109.6° |
| C05 | C06 | H8 | 107.7° | 109.5° |
| C05 | C06 | H9 | 107.6° | 109.5° |
| C05 | C04 | H4 | 110.1° | 109.5° |
| C05 | C04 | H5 | 110.1° | 109.5° |
| C04 | C05 | H6 | 108.7° | 109.5° |
| C04 | C05 | H7 | 108.7° | 109.6° |
| H1 | C02 | H2 | 109.5° | 109.4° |
| H4 | C04 | H5 | 109.5° | 109.6° |
| H6 | C05 | H7 | 109.5° | 109.6° |
| H8 | C06 | H9 | 109.5° | 109.5° |
| H10 | C07 | H11 | 109.4° | 109.5° |
| H12 | N01 | H13 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O08 | C07 | C06 | H10 | 121.3° | 120.0° |
| O08 | C07 | C06 | H11 | 121.3° | 120.0° |
| C07 | O08 | C03 | C02 | 154.0° | 178.9° |
| C07 | O08 | C03 | C04 | 31.1° | 61.1° |
| O08 | C07 | C06 | C05 | 16.4° | 57.6° |
| C07 | O08 | C03 | H3 | 86.5° | 58.9° |
| O08 | C07 | C06 | H8 | 137.5° | 177.5° |
| O08 | C07 | C06 | H9 | 104.6° | 62.4° |
| O08 | C07 | H10 | H11 | 116.0° | 120.0° |
| C03 | O08 | C07 | C06 | 10.2° | 61.1° |
| O08 | C03 | C02 | C04 | 124.4° | 120.0° |
| O08 | C03 | C02 | H3 | 119.9° | 120.0° |
| O08 | C03 | C02 | N01 | 162.3° | 60.0° |
| O08 | C03 | C04 | H3 | 118.0° | 120.0° |
| O08 | C03 | C04 | C05 | 68.3° | 57.6° |
| O08 | C03 | C02 | H1 | 77.7° | 60.0° |
| O08 | C03 | C02 | H2 | 42.4° | 180.0° |
| O08 | C03 | C04 | H4 | 172.2° | 177.5° |
| O08 | C03 | C04 | H5 | 51.3° | 62.3° |
| C03 | O08 | C07 | H10 | 111.1° | 58.8° |
| C03 | O08 | C07 | H11 | 131.5° | 178.9° |
| C07 | C06 | C05 | H8 | 121.1° | 119.9° |
| C07 | C06 | C05 | H9 | 121.0° | 120.0° |
| C07 | C06 | C05 | C04 | 21.0° | 56.9° |
| C07 | C06 | C05 | H6 | 141.4° | 62.9° |
| C07 | C06 | C05 | H7 | 99.5° | 176.9° |
| C07 | C06 | H8 | H9 | 116.7° | 120.2° |
| C06 | C07 | H10 | H11 | 116.0° | 120.0° |
| C03 | C02 | N01 | H1 | 120.0° | 120.0° |
| C03 | C02 | N01 | H2 | 120.0° | 120.1° |
| C02 | C03 | C04 | H3 | 115.7° | 120.0° |
| C02 | C03 | C04 | C05 | 165.4° | 177.6° |
| C03 | C02 | H1 | H2 | 120.1° | 120.0° |
| C02 | C03 | C04 | H4 | 45.8° | 62.5° |
| C02 | C03 | C04 | H5 | 75.1° | 57.7° |
| C03 | C02 | N01 | H12 | 180.0° | 56.0° |
| C03 | C02 | N01 | H13 | 60.0° | 179.9° |
| N01 | C02 | C03 | C04 | 37.9° | 180.0° |
| N01 | C02 | H1 | H2 | 120.1° | 120.0° |
| N01 | C02 | C03 | H3 | 77.8° | 60.0° |
| C02 | N01 | H12 | H13 | 120.0° | 124.0° |
| C03 | C04 | C05 | C06 | 61.8° | 56.9° |
| C03 | C04 | C05 | H4 | 119.6° | 119.9° |
| C03 | C04 | C05 | H5 | 119.6° | 119.9° |
| C04 | C03 | C02 | H1 | 157.9° | 60.0° |
| C04 | C03 | C02 | H2 | 82.0° | 60.0° |
| C03 | C04 | H4 | H5 | 121.3° | 120.2° |
| C03 | C04 | C05 | H6 | 177.8° | 62.9° |
| C03 | C04 | C05 | H7 | 58.6° | 176.9° |
| C06 | C05 | C04 | H6 | 120.4° | 119.8° |
| C06 | C05 | C04 | H7 | 120.4° | 120.0° |
| C06 | C05 | C04 | H4 | 178.6° | 176.9° |
| C06 | C05 | C04 | H5 | 57.8° | 63.0° |
| C06 | C05 | H6 | H7 | 118.7° | 120.3° |
| C05 | C06 | H8 | H9 | 116.7° | 120.1° |
| C05 | C06 | C07 | H10 | 104.8° | 62.4° |
| C05 | C06 | C07 | H11 | 137.7° | 177.6° |
| C05 | C04 | C03 | H3 | 49.7° | 62.4° |
| C05 | C04 | H4 | H5 | 121.2° | 120.1° |
| C04 | C05 | H6 | H7 | 118.7° | 120.2° |
| C04 | C05 | C06 | H8 | 100.1° | 176.8° |
| C04 | C05 | C06 | H9 | 142.0° | 63.0° |
| H1 | C02 | C03 | H3 | 42.2° | 180.0° |
| H1 | C02 | N01 | H12 | 60.0° | 64.0° |
| H1 | C02 | N01 | H13 | 180.0° | 60.0° |
| H2 | C02 | C03 | H3 | 162.3° | 60.0° |
| H2 | C02 | N01 | H12 | 60.0° | 176.1° |
| H2 | C02 | N01 | H13 | 59.9° | 60.0° |
| H3 | C03 | C04 | H4 | 69.8° | 57.5° |
| H3 | C03 | C04 | H5 | 169.3° | 177.7° |
| H4 | C04 | C05 | H6 | 58.2° | 57.0° |
| H4 | C04 | C05 | H7 | 60.9° | 63.1° |
| H5 | C04 | C05 | H6 | 62.6° | 177.2° |
| H5 | C04 | C05 | H7 | 178.2° | 57.0° |
| H6 | C05 | C06 | H8 | 20.3° | 57.0° |
| H6 | C05 | C06 | H9 | 97.6° | 177.2° |
| H7 | C05 | C06 | H8 | 139.5° | 63.2° |
| H7 | C05 | C06 | H9 | 21.5° | 56.9° |
| H8 | C06 | C07 | H10 | 16.2° | 57.5° |
| H8 | C06 | C07 | H11 | 101.2° | 62.5° |
| H9 | C06 | C07 | H10 | 134.2° | 177.7° |
| H9 | C06 | C07 | H11 | 16.7° | 57.6° |
