JOD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O13 | C12 | doub | 1.21Å | 1.20Å | |
| O11 | C12 | sing | 1.35Å | 1.36Å | |
| O11 | C10 | sing | 1.47Å | 1.42Å | |
| C06 | C07 | sing | 1.55Å | 1.56Å | |
| C06 | C05 | sing | 1.55Å | 1.49Å | |
| C12 | N08 | sing | 1.32Å | 1.41Å | |
| C07 | C02 | sing | 1.54Å | 1.57Å | |
| C10 | C09 | sing | 1.54Å | 1.55Å | |
| C05 | N08 | sing | 1.47Å | 1.48Å | |
| C05 | C04 | sing | 1.55Å | 1.52Å | |
| N08 | C09 | sing | 1.50Å | 1.41Å | |
| C09 | C02 | sing | 1.54Å | 1.51Å | |
| C02 | O01 | sing | 1.43Å | 1.31Å | |
| C02 | C03 | sing | 1.54Å | 1.51Å | |
| C04 | C03 | sing | 1.53Å | 1.52Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| O01 | H011 | sing | 0.97Å | 0.95Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O13 | C12 | O11 | 119.6° | 123.8° |
| O13 | C12 | N08 | 131.8° | 123.9° |
| C12 | O11 | C10 | 107.6° | 108.4° |
| O11 | C12 | N08 | 108.4° | 112.3° |
| O11 | C10 | C09 | 107.5° | 102.0° |
| O11 | C10 | H102 | 110.0° | 110.9° |
| O11 | C10 | H101 | 110.0° | 111.0° |
| C07 | C06 | C05 | 108.5° | 107.6° |
| C06 | C07 | C02 | 111.9° | 108.8° |
| C07 | C06 | H062 | 109.7° | 109.9° |
| C07 | C06 | H061 | 109.7° | 109.9° |
| C06 | C07 | H071 | 108.9° | 109.4° |
| C06 | C07 | H072 | 108.8° | 109.5° |
| C06 | C05 | N08 | 103.9° | 104.3° |
| C06 | C05 | C04 | 104.8° | 105.2° |
| C06 | C05 | H051 | 112.5° | 114.2° |
| C05 | C06 | H062 | 109.7° | 109.6° |
| C05 | C06 | H061 | 109.7° | 110.0° |
| C12 | N08 | C05 | 129.4° | 134.3° |
| C12 | N08 | C09 | 109.6° | 107.6° |
| C07 | C02 | C09 | 106.7° | 107.3° |
| C07 | C02 | O01 | 112.1° | 111.6° |
| C07 | C02 | C03 | 107.8° | 107.6° |
| C02 | C07 | H071 | 108.8° | 109.6° |
| C02 | C07 | H072 | 108.9° | 110.0° |
| C10 | C09 | N08 | 99.3° | 99.9° |
| C10 | C09 | C02 | 115.8° | 111.4° |
| C09 | C10 | H102 | 110.0° | 110.9° |
| C09 | C10 | H101 | 110.0° | 110.9° |
| C10 | C09 | H091 | 110.4° | 113.6° |
| N08 | C05 | C04 | 110.3° | 105.7° |
| C05 | N08 | C09 | 119.3° | 117.9° |
| N08 | C05 | H051 | 112.7° | 113.3° |
| C05 | C04 | C03 | 111.5° | 108.8° |
| C05 | C04 | H042 | 109.0° | 109.6° |
| C05 | C04 | H041 | 108.9° | 109.7° |
| C04 | C05 | H051 | 112.1° | 113.3° |
| N08 | C09 | C02 | 107.4° | 102.1° |
| N08 | C09 | H091 | 112.5° | 114.1° |
| C09 | C02 | O01 | 113.4° | 111.6° |
| C09 | C02 | C03 | 105.6° | 106.8° |
| C02 | C09 | H091 | 111.0° | 114.3° |
| O01 | C02 | C03 | 110.9° | 111.7° |
| C02 | O01 | H011 | 109.5° | 114.0° |
| C02 | C03 | C04 | 111.3° | 109.9° |
| C02 | C03 | H032 | 109.0° | 109.4° |
| C02 | C03 | H031 | 109.0° | 109.4° |
| C04 | C03 | H032 | 109.0° | 109.4° |
| C04 | C03 | H031 | 109.0° | 109.3° |
| C03 | C04 | H042 | 108.9° | 109.6° |
| C03 | C04 | H041 | 109.0° | 109.5° |
| H102 | C10 | H101 | 109.5° | 110.8° |
| H032 | C03 | H031 | 109.5° | 109.4° |
| H042 | C04 | H041 | 109.5° | 109.5° |
| H062 | C06 | H061 | 109.5° | 109.9° |
| H071 | C07 | H072 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O13 | C12 | O11 | N08 | 176.5° | 180.0° |
| O13 | C12 | O11 | C10 | 169.4° | 179.4° |
| O13 | C12 | N08 | C05 | 39.0° | 23.8° |
| O13 | C12 | N08 | C09 | 156.3° | 160.5° |
| C12 | O11 | C10 | C09 | 2.8° | 19.4° |
| O11 | C12 | N08 | C05 | 136.8° | 156.2° |
| O11 | C12 | N08 | C09 | 27.8° | 19.5° |
| C12 | O11 | C10 | H102 | 122.5° | 98.8° |
| C12 | O11 | C10 | H101 | 116.8° | 137.6° |
| C10 | O11 | C12 | N08 | 14.2° | 0.6° |
| O11 | C10 | C09 | H102 | 119.7° | 118.2° |
| O11 | C10 | C09 | H101 | 119.7° | 118.2° |
| O11 | C10 | C09 | N08 | 18.0° | 28.4° |
| O11 | C10 | C09 | C02 | 132.5° | 135.7° |
| O11 | C10 | H102 | H101 | 120.9° | 123.7° |
| O11 | C10 | C09 | H091 | 100.3° | 93.6° |
| C07 | C06 | C05 | H062 | 119.8° | 119.4° |
| C07 | C06 | C05 | H061 | 119.9° | 119.7° |
| C06 | C07 | C02 | H071 | 120.4° | 119.6° |
| C06 | C07 | C02 | H072 | 120.4° | 120.0° |
| C07 | C06 | C05 | N08 | 48.9° | 34.5° |
| C07 | C06 | C05 | C04 | 66.8° | 76.5° |
| C06 | C07 | C02 | C09 | 62.4° | 76.8° |
| C06 | C07 | C02 | O01 | 172.8° | 160.7° |
| C06 | C07 | C02 | C03 | 50.6° | 37.8° |
| C07 | C06 | C05 | H051 | 171.1° | 158.7° |
| C07 | C06 | H062 | H061 | 120.5° | 121.0° |
| C06 | C07 | H071 | H072 | 118.9° | 120.0° |
| C06 | C05 | N08 | C12 | 90.9° | 99.6° |
| C05 | C06 | C07 | C02 | 10.3° | 31.4° |
| C06 | C05 | N08 | C04 | 111.8° | 110.7° |
| C06 | C05 | N08 | H051 | 122.1° | 124.7° |
| C06 | C05 | C04 | H051 | 122.3° | 125.4° |
| C06 | C05 | N08 | C09 | 72.4° | 75.8° |
| C06 | C05 | C04 | C03 | 64.1° | 43.4° |
| C06 | C05 | C04 | H042 | 56.2° | 163.2° |
| C06 | C05 | C04 | H041 | 175.6° | 76.5° |
| C05 | C06 | H062 | H061 | 120.4° | 120.9° |
| C05 | C06 | C07 | H071 | 110.1° | 151.2° |
| C05 | C06 | C07 | H072 | 130.6° | 88.9° |
| C12 | N08 | C09 | C10 | 26.9° | 29.8° |
| C12 | N08 | C05 | C09 | 163.4° | 175.4° |
| C12 | N08 | C05 | C04 | 157.2° | 149.7° |
| C12 | N08 | C09 | C02 | 147.7° | 144.4° |
| C12 | N08 | C05 | H051 | 31.2° | 25.1° |
| C12 | N08 | C09 | H091 | 89.9° | 91.8° |
| C07 | C02 | C09 | C10 | 63.9° | 64.8° |
| C07 | C02 | C09 | N08 | 45.8° | 41.0° |
| C07 | C02 | C09 | O01 | 123.9° | 122.5° |
| C07 | C02 | C09 | C03 | 114.5° | 115.2° |
| C07 | C02 | O01 | C03 | 120.5° | 120.5° |
| C07 | C02 | C03 | C04 | 54.6° | 71.3° |
| C07 | C02 | O01 | H011 | 180.0° | 60.6° |
| C07 | C02 | C03 | H032 | 174.9° | 168.6° |
| C07 | C02 | C03 | H031 | 65.7° | 48.8° |
| C02 | C07 | C06 | H062 | 109.6° | 150.7° |
| C02 | C07 | C06 | H061 | 130.1° | 88.3° |
| C02 | C07 | H071 | H072 | 118.9° | 120.8° |
| C07 | C02 | C09 | H091 | 169.2° | 164.8° |
| C10 | C09 | N08 | C05 | 139.5° | 146.8° |
| C10 | C09 | N08 | C02 | 120.8° | 114.6° |
| C10 | C09 | N08 | H091 | 116.7° | 121.6° |
| C10 | C09 | C02 | H091 | 126.8° | 130.4° |
| C10 | C09 | C02 | O01 | 60.0° | 57.8° |
| C10 | C09 | C02 | C03 | 178.4° | 179.9° |
| C09 | C10 | H102 | H101 | 120.9° | 123.7° |
| N08 | C05 | C04 | H051 | 126.4° | 124.6° |
| C05 | N08 | C09 | C02 | 18.7° | 32.2° |
| N08 | C05 | C04 | C03 | 47.1° | 66.6° |
| N08 | C05 | C04 | H042 | 167.4° | 53.2° |
| N08 | C05 | C04 | H041 | 73.2° | 173.5° |
| N08 | C05 | C06 | H062 | 168.8° | 84.9° |
| N08 | C05 | C06 | H061 | 70.9° | 154.2° |
| C05 | N08 | C09 | H091 | 103.7° | 91.7° |
| C04 | C05 | N08 | C09 | 39.4° | 34.9° |
| C05 | C04 | C03 | C02 | 1.3° | 25.9° |
| C05 | C04 | C03 | H042 | 120.3° | 119.9° |
| C05 | C04 | C03 | H041 | 120.3° | 120.0° |
| C05 | C04 | C03 | H032 | 119.0° | 146.0° |
| C05 | C04 | C03 | H031 | 121.5° | 94.2° |
| C05 | C04 | H042 | H041 | 119.0° | 120.4° |
| C04 | C05 | C06 | H062 | 53.0° | 164.0° |
| C04 | C05 | C06 | H061 | 173.3° | 43.1° |
| N08 | C09 | C02 | H091 | 123.4° | 123.8° |
| N08 | C09 | C02 | O01 | 169.8° | 163.6° |
| N08 | C09 | C02 | C03 | 68.6° | 74.1° |
| N08 | C09 | C10 | H102 | 137.7° | 89.8° |
| N08 | C09 | C10 | H101 | 101.6° | 146.6° |
| C09 | N08 | C05 | H051 | 165.5° | 159.5° |
| C09 | C02 | O01 | C03 | 118.6° | 119.4° |
| C09 | C02 | C03 | C04 | 59.2° | 43.6° |
| C02 | C09 | C10 | H102 | 107.8° | 17.5° |
| C02 | C09 | C10 | H101 | 12.8° | 106.1° |
| C09 | C02 | O01 | H011 | 59.0° | 179.4° |
| C09 | C02 | C03 | H032 | 61.1° | 76.5° |
| C09 | C02 | C03 | H031 | 179.4° | 163.7° |
| C09 | C02 | C07 | H071 | 57.9° | 163.6° |
| C09 | C02 | C07 | H072 | 177.2° | 43.2° |
| O01 | C02 | C03 | C04 | 177.6° | 165.9° |
| O01 | C02 | C03 | H032 | 62.1° | 45.7° |
| O01 | C02 | C03 | H031 | 57.3° | 74.0° |
| O01 | C02 | C07 | H071 | 66.8° | 41.0° |
| O01 | C02 | C07 | H072 | 52.5° | 79.4° |
| O01 | C02 | C09 | H091 | 66.9° | 72.7° |
| C02 | C03 | C04 | H032 | 120.3° | 120.1° |
| C02 | C03 | C04 | H031 | 120.3° | 120.1° |
| C03 | C02 | O01 | H011 | 59.5° | 60.0° |
| C02 | C03 | H032 | H031 | 119.1° | 119.8° |
| C02 | C03 | C04 | H042 | 119.1° | 94.0° |
| C02 | C03 | C04 | H041 | 121.6° | 145.8° |
| C03 | C02 | C07 | H071 | 170.9° | 81.8° |
| C03 | C02 | C07 | H072 | 69.8° | 157.7° |
| C03 | C02 | C09 | H091 | 54.8° | 49.6° |
| C04 | C03 | H032 | H031 | 119.2° | 119.7° |
| C03 | C04 | H042 | H041 | 119.1° | 120.2° |
| C03 | C04 | C05 | H051 | 173.6° | 168.8° |
| H102 | C10 | C09 | H091 | 19.4° | 148.2° |
| H101 | C10 | C09 | H091 | 140.0° | 24.6° |
| H032 | C03 | C04 | H042 | 120.7° | 26.1° |
| H032 | C03 | C04 | H041 | 1.3° | 94.0° |
| H031 | C03 | C04 | H042 | 1.2° | 145.9° |
| H031 | C03 | C04 | H041 | 118.2° | 25.7° |
| H042 | C04 | C05 | H051 | 66.1° | 71.4° |
| H041 | C04 | C05 | H051 | 53.3° | 48.9° |
| H051 | C05 | C06 | H062 | 69.0° | 39.2° |
| H051 | C05 | C06 | H061 | 51.3° | 81.7° |
| H062 | C06 | C07 | H071 | 130.1° | 89.6° |
| H062 | C06 | C07 | H072 | 10.8° | 30.4° |
| H061 | C06 | C07 | H071 | 9.7° | 31.4° |
| H061 | C06 | C07 | H072 | 109.5° | 151.4° |
