ODW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O09 | C08 | sing | 1.43Å | 1.41Å | |
| C05 | N06 | sing | 1.49Å | 1.36Å | |
| C05 | C04 | sing | 1.55Å | 1.59Å | |
| C05 | C07 | sing | 1.54Å | 1.49Å | |
| N06 | C02 | sing | 1.49Å | 1.30Å | |
| C08 | C07 | sing | 1.53Å | 1.49Å | |
| C04 | C03 | sing | 1.54Å | 1.59Å | |
| C07 | C10 | sing | 1.53Å | 1.64Å | |
| C02 | C03 | sing | 1.55Å | 1.60Å | |
| C02 | O01 | sing | 1.43Å | 1.43Å | |
| C02 | C12 | sing | 1.54Å | 1.52Å | |
| C10 | C12 | sing | 1.53Å | 1.61Å | |
| C10 | O11 | sing | 1.43Å | 1.30Å | |
| C12 | O13 | sing | 1.43Å | 1.40Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C03 | 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 | |
| C07 | H7 | sing | 1.09Å | 1.10Å | |
| C08 | H8 | sing | 1.09Å | 1.10Å | |
| C08 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| N06 | H11 | sing | 1.01Å | 1.00Å | |
| O01 | H13 | sing | 0.97Å | 0.95Å | |
| O09 | H14 | sing | 0.97Å | 0.95Å | |
| O11 | H15 | sing | 0.97Å | 0.95Å | |
| O13 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O09 | C08 | C07 | 110.8° | 109.5° |
| O09 | C08 | H8 | 109.1° | 109.5° |
| O09 | C08 | H9 | 109.1° | 109.5° |
| C08 | O09 | H14 | 109.5° | 114.0° |
| N06 | C05 | C04 | 103.0° | 103.9° |
| N06 | C05 | C07 | 111.3° | 107.3° |
| C05 | N06 | C02 | 110.7° | 103.5° |
| N06 | C05 | H6 | 112.0° | 112.2° |
| C05 | N06 | H11 | 109.2° | 111.0° |
| C04 | C05 | C07 | 111.7° | 108.4° |
| C05 | C04 | C03 | 100.2° | 104.8° |
| C05 | C04 | H4 | 111.8° | 109.6° |
| C05 | C04 | H5 | 111.7° | 111.3° |
| C04 | C05 | H6 | 108.7° | 111.8° |
| C05 | C07 | C08 | 113.6° | 109.6° |
| C05 | C07 | C10 | 111.0° | 108.9° |
| C07 | C05 | H6 | 110.0° | 112.7° |
| C05 | C07 | H7 | 108.6° | 109.6° |
| N06 | C02 | C03 | 102.5° | 104.2° |
| N06 | C02 | O01 | 111.3° | 112.8° |
| N06 | C02 | C12 | 114.1° | 107.2° |
| C02 | N06 | H11 | 109.2° | 110.6° |
| C08 | C07 | C10 | 108.0° | 109.6° |
| C08 | C07 | H7 | 108.6° | 109.6° |
| C07 | C08 | H8 | 109.1° | 109.5° |
| C07 | C08 | H9 | 109.2° | 109.5° |
| C04 | C03 | C02 | 101.7° | 104.8° |
| C04 | C03 | H2 | 111.4° | 110.4° |
| C04 | C03 | H3 | 111.4° | 110.5° |
| C03 | C04 | H4 | 111.7° | 110.4° |
| C03 | C04 | H5 | 111.7° | 110.3° |
| C07 | C10 | C12 | 109.0° | 109.7° |
| C07 | C10 | O11 | 111.4° | 109.4° |
| C07 | C10 | H1 | 107.8° | 109.4° |
| C10 | C07 | H7 | 106.8° | 109.5° |
| C03 | C02 | O01 | 109.7° | 112.2° |
| C03 | C02 | C12 | 110.3° | 107.8° |
| C02 | C03 | H2 | 111.4° | 110.3° |
| C02 | C03 | H3 | 111.3° | 110.4° |
| O01 | C02 | C12 | 108.8° | 112.1° |
| C02 | O01 | H13 | 109.5° | 114.0° |
| C02 | C12 | C10 | 110.4° | 108.9° |
| C02 | C12 | O13 | 113.2° | 109.5° |
| C02 | C12 | H10 | 108.5° | 109.5° |
| C12 | C10 | O11 | 107.7° | 109.5° |
| C10 | C12 | O13 | 106.9° | 109.6° |
| C12 | C10 | H1 | 108.1° | 109.4° |
| C10 | C12 | H10 | 107.4° | 109.6° |
| O11 | C10 | H1 | 112.8° | 109.5° |
| C10 | O11 | H15 | 109.5° | 114.0° |
| O13 | C12 | H10 | 110.2° | 109.7° |
| C12 | O13 | H16 | 109.5° | 114.0° |
| H2 | C03 | H3 | 109.5° | 110.3° |
| H4 | C04 | H5 | 109.4° | 110.3° |
| H8 | C08 | H9 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O09 | C08 | C07 | C05 | 89.5° | 175.0° |
| O09 | C08 | C07 | H8 | 120.2° | 120.0° |
| O09 | C08 | C07 | H9 | 120.2° | 120.0° |
| O09 | C08 | C07 | C10 | 146.9° | 65.5° |
| O09 | C08 | C07 | H7 | 31.4° | 54.6° |
| O09 | C08 | H8 | H9 | 119.4° | 120.0° |
| N06 | C05 | C04 | C07 | 119.5° | 113.9° |
| N06 | C05 | C04 | H6 | 118.9° | 121.3° |
| N06 | C05 | C07 | H6 | 124.7° | 124.0° |
| C05 | N06 | C02 | H11 | 120.2° | 118.9° |
| N06 | C05 | C07 | C08 | 176.2° | 176.1° |
| N06 | C05 | C04 | C03 | 23.9° | 26.1° |
| N06 | C05 | C07 | C10 | 54.2° | 64.0° |
| C05 | N06 | C02 | C03 | 48.1° | 41.6° |
| C05 | N06 | C02 | O01 | 165.3° | 163.6° |
| C05 | N06 | C02 | C12 | 71.1° | 72.5° |
| N06 | C05 | C04 | H4 | 94.6° | 144.6° |
| N06 | C05 | C04 | H5 | 142.4° | 93.2° |
| N06 | C05 | C07 | H7 | 62.9° | 55.7° |
| C04 | C05 | C07 | H6 | 120.8° | 124.3° |
| C04 | C05 | N06 | C02 | 47.7° | 42.1° |
| C04 | C05 | C07 | C08 | 61.7° | 72.2° |
| C05 | C04 | C03 | H4 | 118.5° | 117.9° |
| C05 | C04 | C03 | H5 | 118.5° | 119.9° |
| C04 | C05 | C07 | C10 | 60.2° | 47.6° |
| C05 | C04 | C03 | C02 | 1.1° | 1.0° |
| C05 | C04 | C03 | H2 | 117.7° | 117.9° |
| C05 | C04 | C03 | H3 | 119.8° | 119.9° |
| C05 | C04 | H4 | H5 | 124.3° | 122.8° |
| C04 | C05 | C07 | H7 | 177.3° | 167.4° |
| C04 | C05 | N06 | H11 | 167.9° | 160.8° |
| C07 | C05 | N06 | C02 | 72.1° | 72.6° |
| C05 | C07 | C08 | C10 | 123.6° | 119.5° |
| C05 | C07 | C08 | H7 | 121.0° | 120.4° |
| C07 | C05 | C04 | C03 | 95.6° | 87.8° |
| C05 | C07 | C10 | H7 | 118.2° | 119.8° |
| C05 | C07 | C10 | C12 | 37.1° | 54.0° |
| C05 | C07 | C10 | O11 | 81.6° | 66.1° |
| C05 | C07 | C10 | H1 | 154.3° | 174.1° |
| C07 | C05 | C04 | H4 | 145.9° | 30.7° |
| C07 | C05 | C04 | H5 | 22.8° | 152.9° |
| C05 | C07 | C08 | H8 | 30.7° | 65.0° |
| C05 | C07 | C08 | H9 | 150.3° | 55.0° |
| C07 | C05 | N06 | H11 | 48.1° | 46.1° |
| N06 | C02 | C03 | C04 | 27.0° | 24.5° |
| N06 | C02 | C03 | O01 | 118.3° | 122.4° |
| N06 | C02 | C03 | C12 | 121.8° | 113.7° |
| N06 | C02 | O01 | C12 | 126.6° | 121.1° |
| N06 | C02 | C12 | C10 | 52.1° | 64.1° |
| N06 | C02 | C12 | O13 | 171.9° | 176.1° |
| N06 | C02 | C03 | H2 | 91.8° | 143.3° |
| N06 | C02 | C03 | H3 | 145.7° | 94.5° |
| C02 | N06 | C05 | H6 | 164.3° | 163.2° |
| N06 | C02 | C12 | H10 | 65.4° | 55.8° |
| N06 | C02 | O01 | H13 | 180.0° | 58.1° |
| C08 | C07 | C10 | H7 | 116.7° | 120.3° |
| C08 | C07 | C10 | C12 | 162.3° | 173.9° |
| C08 | C07 | C10 | O11 | 43.6° | 53.8° |
| C08 | C07 | C10 | H1 | 80.6° | 66.0° |
| C08 | C07 | C05 | H6 | 59.1° | 52.1° |
| C07 | C08 | H8 | H9 | 119.4° | 119.9° |
| C07 | C08 | O09 | H14 | 180.0° | 180.0° |
| C04 | C03 | C02 | H2 | 118.8° | 118.8° |
| C04 | C03 | C02 | H3 | 118.7° | 119.0° |
| C04 | C03 | C02 | O01 | 145.3° | 146.9° |
| C04 | C03 | C02 | C12 | 94.8° | 89.2° |
| C04 | C03 | H2 | H3 | 123.6° | 122.4° |
| C03 | C04 | H4 | H5 | 124.3° | 122.2° |
| C03 | C04 | C05 | H6 | 142.8° | 147.4° |
| C07 | C10 | C12 | C02 | 34.4° | 54.0° |
| C07 | C10 | C12 | O11 | 121.0° | 120.0° |
| C07 | C10 | C12 | H1 | 116.9° | 120.0° |
| C07 | C10 | O11 | H1 | 121.3° | 119.8° |
| C07 | C10 | C12 | O13 | 158.0° | 173.8° |
| C10 | C07 | C05 | H6 | 178.9° | 172.0° |
| C10 | C07 | C08 | H8 | 92.9° | 54.5° |
| C10 | C07 | C08 | H9 | 26.7° | 174.4° |
| C07 | C10 | C12 | H10 | 83.7° | 65.8° |
| C07 | C10 | O11 | H15 | 180.0° | 179.7° |
| C03 | C02 | O01 | C12 | 120.7° | 121.5° |
| C03 | C02 | C12 | C10 | 62.6° | 47.6° |
| C03 | C02 | C12 | O13 | 57.2° | 72.2° |
| C02 | C03 | H2 | H3 | 123.6° | 122.2° |
| C02 | C03 | C04 | H4 | 119.6° | 118.9° |
| C02 | C03 | C04 | H5 | 117.4° | 119.0° |
| C03 | C02 | C12 | H10 | 179.9° | 167.5° |
| C03 | C02 | N06 | H11 | 168.3° | 160.5° |
| C03 | C02 | O01 | H13 | 67.2° | 59.3° |
| O01 | C02 | C12 | C10 | 177.0° | 171.6° |
| O01 | C02 | C12 | O13 | 63.1° | 51.8° |
| O01 | C02 | C03 | H2 | 26.6° | 94.3° |
| O01 | C02 | C03 | H3 | 95.9° | 27.9° |
| O01 | C02 | C12 | H10 | 59.5° | 68.5° |
| O01 | C02 | N06 | H11 | 74.5° | 77.5° |
| C02 | C12 | C10 | O13 | 123.6° | 119.8° |
| C02 | C12 | C10 | H10 | 118.2° | 119.8° |
| C02 | C12 | C10 | O11 | 86.5° | 66.0° |
| C02 | C12 | O13 | H10 | 121.7° | 120.3° |
| C02 | C12 | C10 | H1 | 151.3° | 174.0° |
| C12 | C02 | C03 | H2 | 146.4° | 29.7° |
| C12 | C02 | C03 | H3 | 23.9° | 151.9° |
| C12 | C02 | N06 | H11 | 49.1° | 46.3° |
| C12 | C02 | O01 | H13 | 53.5° | 179.2° |
| C02 | C12 | O13 | H16 | 180.0° | 179.4° |
| C12 | C10 | O11 | H1 | 119.2° | 119.9° |
| C10 | C12 | O13 | H10 | 116.5° | 120.4° |
| C12 | C10 | C07 | H7 | 81.1° | 65.8° |
| C12 | C10 | O11 | H15 | 60.5° | 60.0° |
| C10 | C12 | O13 | H16 | 58.2° | 60.1° |
| O11 | C10 | C12 | O13 | 37.0° | 53.7° |
| O11 | C10 | C07 | H7 | 160.2° | 174.1° |
| O11 | C10 | C12 | H10 | 155.3° | 174.2° |
| O13 | C12 | C10 | H1 | 85.1° | 66.2° |
| H1 | C10 | C07 | H7 | 36.1° | 54.2° |
| H1 | C10 | C12 | H10 | 33.1° | 54.2° |
| H1 | C10 | O11 | H15 | 58.7° | 59.9° |
| H2 | C03 | C04 | H4 | 0.8° | 0.1° |
| H2 | C03 | C04 | H5 | 123.8° | 122.2° |
| H3 | C03 | C04 | H4 | 121.7° | 122.2° |
| H3 | C03 | C04 | H5 | 1.3° | 0.1° |
| H4 | C04 | C05 | H6 | 24.3° | 94.1° |
| H5 | C04 | C05 | H6 | 98.7° | 28.1° |
| H6 | C05 | C07 | H7 | 61.9° | 68.3° |
| H6 | C05 | N06 | H11 | 75.5° | 78.2° |
| H7 | C07 | C08 | H8 | 151.7° | 174.7° |
| H7 | C07 | C08 | H9 | 88.8° | 65.4° |
| H8 | C08 | O09 | H14 | 59.8° | 60.0° |
| H9 | C08 | O09 | H14 | 59.7° | 59.9° |
| H10 | C12 | O13 | H16 | 58.3° | 60.3° |






