VLS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O12 | C10 | doub | 1.21Å | 1.27Å | |
| O11 | C10 | sing | 1.34Å | 1.27Å | |
| O05 | C04 | sing | 1.43Å | 1.42Å | |
| C10 | C09 | sing | 1.51Å | 1.53Å | |
| C09 | N08 | sing | 1.47Å | 1.45Å | |
| C04 | C03 | sing | 1.53Å | 1.54Å | |
| N08 | C03 | sing | 1.47Å | 1.44Å | |
| C03 | C02 | sing | 1.53Å | 1.55Å | |
| C03 | C06 | sing | 1.53Å | 1.54Å | |
| C02 | O01 | sing | 1.43Å | 1.41Å | |
| C06 | O07 | sing | 1.43Å | 1.40Å | |
| C02 | H1 | sing | 1.09Å | 1.10Å | |
| C02 | H2 | sing | 1.09Å | 1.10Å | |
| C04 | H3 | sing | 1.09Å | 1.10Å | |
| C04 | H4 | sing | 1.09Å | 1.10Å | |
| C06 | H5 | sing | 1.09Å | 1.10Å | |
| C06 | H6 | sing | 1.09Å | 1.10Å | |
| C09 | H7 | sing | 1.09Å | 1.10Å | |
| C09 | H8 | sing | 1.09Å | 1.10Å | |
| N08 | H9 | sing | 1.01Å | 1.00Å | |
| O01 | H11 | sing | 0.97Å | 0.95Å | |
| O05 | H12 | sing | 0.97Å | 0.95Å | |
| O07 | H13 | sing | 0.97Å | 0.95Å | |
| O11 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O12 | C10 | O11 | 121.1° | 119.9° |
| O12 | C10 | C09 | 119.8° | 120.0° |
| O11 | C10 | C09 | 119.0° | 120.0° |
| C10 | O11 | H14 | 109.5° | 117.0° |
| O05 | C04 | C03 | 111.6° | 109.4° |
| O05 | C04 | H3 | 108.9° | 109.5° |
| O05 | C04 | H4 | 108.9° | 109.5° |
| C04 | O05 | H12 | 109.5° | 114.0° |
| C10 | C09 | N08 | 109.5° | 109.5° |
| C10 | C09 | H7 | 109.4° | 109.5° |
| C10 | C09 | H8 | 109.4° | 109.5° |
| C09 | N08 | C03 | 112.1° | 111.0° |
| N08 | C09 | H7 | 109.5° | 109.5° |
| N08 | C09 | H8 | 109.5° | 109.5° |
| C09 | N08 | H9 | 108.8° | 111.0° |
| C04 | C03 | N08 | 110.6° | 109.4° |
| C04 | C03 | C02 | 110.2° | 109.5° |
| C04 | C03 | C06 | 110.9° | 109.5° |
| C03 | C04 | H3 | 108.9° | 109.5° |
| C03 | C04 | H4 | 108.9° | 109.4° |
| N08 | C03 | C02 | 110.3° | 109.5° |
| N08 | C03 | C06 | 103.0° | 109.5° |
| C03 | N08 | H9 | 108.8° | 111.0° |
| C02 | C03 | C06 | 111.7° | 109.5° |
| C03 | C02 | O01 | 108.5° | 109.5° |
| C03 | C02 | H1 | 109.7° | 109.4° |
| C03 | C02 | H2 | 109.7° | 109.5° |
| C03 | C06 | O07 | 110.4° | 109.5° |
| C03 | C06 | H5 | 109.2° | 109.5° |
| C03 | C06 | H6 | 109.2° | 109.5° |
| O01 | C02 | H1 | 109.7° | 109.5° |
| O01 | C02 | H2 | 109.7° | 109.5° |
| C02 | O01 | H11 | 109.5° | 114.0° |
| O07 | C06 | H5 | 109.2° | 109.5° |
| O07 | C06 | H6 | 109.2° | 109.5° |
| C06 | O07 | H13 | 109.5° | 114.0° |
| H1 | C02 | H2 | 109.5° | 109.5° |
| H3 | C04 | H4 | 109.5° | 109.5° |
| H5 | C06 | H6 | 109.5° | 109.4° |
| H7 | C09 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O12 | C10 | O11 | C09 | 179.9° | 179.8° |
| O12 | C10 | C09 | N08 | 159.4° | 0.2° |
| O12 | C10 | C09 | H7 | 80.6° | 119.8° |
| O12 | C10 | C09 | H8 | 39.4° | 120.2° |
| O12 | C10 | O11 | H14 | 0.0° | 0.2° |
| O11 | C10 | C09 | N08 | 20.7° | 180.0° |
| O11 | C10 | C09 | H7 | 99.3° | 60.0° |
| O11 | C10 | C09 | H8 | 140.7° | 60.0° |
| O05 | C04 | C03 | H3 | 120.3° | 120.0° |
| O05 | C04 | C03 | H4 | 120.3° | 120.0° |
| O05 | C04 | C03 | N08 | 74.7° | 55.0° |
| O05 | C04 | C03 | C02 | 47.4° | 175.0° |
| O05 | C04 | C03 | C06 | 171.7° | 65.0° |
| O05 | C04 | H3 | H4 | 119.0° | 120.0° |
| C10 | C09 | N08 | H7 | 120.0° | 120.0° |
| C10 | C09 | N08 | H8 | 120.0° | 120.0° |
| C10 | C09 | N08 | C03 | 178.7° | 180.0° |
| C10 | C09 | H7 | H8 | 120.0° | 120.0° |
| C10 | C09 | N08 | H9 | 58.3° | 56.1° |
| C09 | C10 | O11 | H14 | 179.9° | 180.0° |
| C09 | N08 | C03 | C04 | 80.8° | 60.0° |
| C09 | N08 | C03 | H9 | 120.4° | 123.9° |
| C09 | N08 | C03 | C02 | 41.2° | 60.0° |
| C09 | N08 | C03 | C06 | 160.6° | 180.0° |
| N08 | C09 | H7 | H8 | 120.0° | 120.0° |
| C04 | C03 | N08 | C02 | 122.1° | 120.0° |
| C04 | C03 | N08 | C06 | 118.6° | 120.0° |
| C04 | C03 | C02 | C06 | 123.8° | 120.0° |
| C04 | C03 | C02 | O01 | 178.4° | 180.0° |
| C04 | C03 | C06 | O07 | 47.8° | 60.0° |
| C04 | C03 | C02 | H1 | 61.8° | 60.0° |
| C04 | C03 | C02 | H2 | 58.6° | 60.0° |
| C03 | C04 | H3 | H4 | 119.0° | 120.0° |
| C04 | C03 | C06 | H5 | 167.9° | 180.0° |
| C04 | C03 | C06 | H6 | 72.3° | 60.1° |
| C04 | C03 | N08 | H9 | 158.8° | 176.1° |
| C03 | C04 | O05 | H12 | 180.0° | 180.0° |
| N08 | C03 | C02 | C06 | 113.9° | 120.0° |
| N08 | C03 | C02 | O01 | 56.1° | 60.0° |
| N08 | C03 | C06 | O07 | 166.1° | 180.0° |
| N08 | C03 | C02 | H1 | 175.9° | 180.0° |
| N08 | C03 | C02 | H2 | 63.8° | 60.0° |
| N08 | C03 | C04 | H3 | 45.6° | 65.0° |
| N08 | C03 | C04 | H4 | 165.0° | 175.0° |
| N08 | C03 | C06 | H5 | 73.8° | 60.0° |
| N08 | C03 | C06 | H6 | 46.0° | 59.9° |
| C03 | N08 | C09 | H7 | 61.4° | 60.0° |
| C03 | N08 | C09 | H8 | 58.7° | 60.0° |
| C03 | C02 | O01 | H1 | 119.8° | 120.0° |
| C03 | C02 | O01 | H2 | 119.8° | 120.0° |
| C02 | C03 | C06 | O07 | 75.5° | 60.0° |
| C03 | C02 | H1 | H2 | 120.5° | 120.0° |
| C02 | C03 | C04 | H3 | 167.8° | 55.0° |
| C02 | C03 | C04 | H4 | 72.8° | 65.0° |
| C02 | C03 | C06 | H5 | 44.6° | 60.0° |
| C02 | C03 | C06 | H6 | 164.3° | 179.9° |
| C02 | C03 | N08 | H9 | 79.1° | 63.9° |
| C03 | C02 | O01 | H11 | 180.0° | 180.0° |
| C06 | C03 | C02 | O01 | 57.9° | 60.0° |
| C03 | C06 | O07 | H5 | 120.1° | 120.0° |
| C03 | C06 | O07 | H6 | 120.1° | 120.0° |
| C06 | C03 | C02 | H1 | 62.0° | 60.0° |
| C06 | C03 | C02 | H2 | 177.7° | 180.0° |
| C06 | C03 | C04 | H3 | 68.0° | 175.0° |
| C06 | C03 | C04 | H4 | 51.4° | 55.0° |
| C03 | C06 | H5 | H6 | 119.6° | 120.0° |
| C06 | C03 | N08 | H9 | 40.2° | 56.1° |
| C03 | C06 | O07 | H13 | 180.0° | 180.0° |
| O01 | C02 | H1 | H2 | 120.5° | 120.0° |
| O07 | C06 | H5 | H6 | 119.6° | 120.0° |
| H1 | C02 | O01 | H11 | 60.2° | 60.0° |
| H2 | C02 | O01 | H11 | 60.2° | 60.0° |
| H3 | C04 | O05 | H12 | 59.7° | 60.0° |
| H4 | C04 | O05 | H12 | 59.7° | 60.1° |
| H5 | C06 | O07 | H13 | 59.9° | 60.0° |
| H6 | C06 | O07 | H13 | 59.9° | 60.0° |
| H7 | C09 | N08 | H9 | 178.3° | 176.1° |
| H8 | C09 | N08 | H9 | 61.7° | 63.9° |
