87I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O02 | C10 | doub | 1.21Å | 1.23Å | |
| C10 | O03 | sing | 1.34Å | 1.19Å | |
| C10 | C05 | sing | 1.51Å | 1.53Å | |
| O01 | C07 | sing | 1.43Å | 1.37Å | |
| C06 | C05 | sing | 1.55Å | 1.52Å | |
| C06 | C07 | sing | 1.55Å | 1.46Å | |
| C05 | N04 | sing | 1.48Å | 1.41Å | |
| C07 | C08 | sing | 1.54Å | 1.50Å | |
| N04 | C08 | sing | 1.47Å | 1.35Å | |
| N04 | C09 | sing | 1.47Å | 1.34Å | |
| 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 | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H093 | sing | 1.09Å | 1.10Å | |
| O01 | H011 | sing | 0.97Å | 0.95Å | |
| O03 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O02 | C10 | O03 | 124.8° | 120.0° |
| O02 | C10 | C05 | 118.5° | 120.0° |
| O03 | C10 | C05 | 116.6° | 120.0° |
| C10 | O03 | H2 | 109.5° | 117.0° |
| C10 | C05 | C06 | 108.5° | 110.4° |
| C10 | C05 | N04 | 112.0° | 110.4° |
| C10 | C05 | H051 | 109.6° | 110.3° |
| O01 | C07 | C06 | 110.9° | 110.7° |
| O01 | C07 | C08 | 113.9° | 110.8° |
| O01 | C07 | H071 | 111.6° | 110.7° |
| C07 | O01 | H011 | 109.5° | 114.0° |
| C05 | C06 | C07 | 104.4° | 101.6° |
| C06 | C05 | N04 | 105.3° | 104.8° |
| C06 | C05 | H051 | 109.8° | 110.5° |
| C05 | C06 | H062 | 110.7° | 111.0° |
| C05 | C06 | H061 | 110.7° | 111.0° |
| C06 | C07 | C08 | 100.3° | 103.0° |
| C07 | C06 | H062 | 110.7° | 111.0° |
| C07 | C06 | H061 | 110.7° | 111.0° |
| C06 | C07 | H071 | 110.1° | 110.7° |
| C05 | N04 | C08 | 101.6° | 108.5° |
| C05 | N04 | C09 | 114.8° | 111.0° |
| N04 | C05 | H051 | 111.4° | 110.4° |
| C07 | C08 | N04 | 106.2° | 107.3° |
| C08 | C07 | H071 | 109.5° | 110.8° |
| C07 | C08 | H082 | 110.3° | 109.9° |
| C07 | C08 | H081 | 110.3° | 109.9° |
| C08 | N04 | C09 | 112.7° | 111.0° |
| N04 | C08 | H082 | 110.3° | 109.9° |
| N04 | C08 | H081 | 110.3° | 110.0° |
| N04 | C09 | H092 | 109.5° | 109.5° |
| N04 | C09 | H091 | 109.5° | 109.4° |
| N04 | C09 | H093 | 109.5° | 109.5° |
| H062 | C06 | H061 | 109.5° | 110.9° |
| H082 | C08 | H081 | 109.5° | 109.9° |
| H092 | C09 | H091 | 109.5° | 109.4° |
| H092 | C09 | H093 | 109.4° | 109.5° |
| H091 | C09 | H093 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O02 | C10 | O03 | C05 | 176.7° | 179.7° |
| O02 | C10 | C05 | C06 | 40.9° | 96.5° |
| O02 | C10 | C05 | N04 | 74.9° | 18.9° |
| O02 | C10 | C05 | H051 | 160.9° | 141.1° |
| O02 | C10 | O03 | H2 | 0.0° | 0.3° |
| O03 | C10 | C05 | C06 | 142.2° | 83.2° |
| O03 | C10 | C05 | N04 | 102.0° | 161.5° |
| O03 | C10 | C05 | H051 | 22.2° | 39.2° |
| C10 | C05 | C06 | N04 | 120.1° | 118.8° |
| C10 | C05 | C06 | H051 | 119.8° | 122.2° |
| C10 | C05 | C06 | C07 | 134.0° | 155.9° |
| C10 | C05 | N04 | H051 | 123.3° | 122.2° |
| C10 | C05 | N04 | C08 | 156.0° | 142.9° |
| C10 | C05 | N04 | C09 | 82.1° | 94.8° |
| C10 | C05 | C06 | H062 | 106.8° | 86.0° |
| C10 | C05 | C06 | H061 | 14.8° | 37.8° |
| C05 | C10 | O03 | H2 | 176.7° | 179.9° |
| O01 | C07 | C06 | C05 | 107.4° | 154.1° |
| O01 | C07 | C06 | C08 | 120.6° | 118.4° |
| O01 | C07 | C06 | H071 | 124.0° | 123.1° |
| O01 | C07 | C08 | H071 | 125.7° | 123.2° |
| O01 | C07 | C08 | N04 | 79.5° | 140.7° |
| O01 | C07 | C06 | H062 | 133.4° | 87.8° |
| O01 | C07 | C06 | H061 | 11.8° | 36.0° |
| O01 | C07 | C08 | H082 | 161.0° | 99.9° |
| O01 | C07 | C08 | H081 | 40.0° | 21.1° |
| C05 | C06 | C07 | H062 | 119.2° | 118.1° |
| C05 | C06 | C07 | H061 | 119.2° | 118.1° |
| C06 | C05 | N04 | H051 | 119.0° | 119.0° |
| C05 | C06 | C07 | C08 | 13.3° | 35.6° |
| C06 | C05 | N04 | C08 | 38.3° | 24.1° |
| C06 | C05 | N04 | C09 | 160.2° | 146.4° |
| C05 | C06 | H062 | H061 | 122.4° | 123.9° |
| C05 | C06 | C07 | H071 | 128.6° | 82.8° |
| C07 | C06 | C05 | N04 | 13.9° | 37.1° |
| C06 | C07 | C08 | H071 | 115.8° | 118.4° |
| C06 | C07 | C08 | N04 | 39.0° | 22.3° |
| C07 | C06 | C05 | H051 | 106.2° | 81.9° |
| C07 | C06 | H062 | H061 | 122.3° | 123.9° |
| C06 | C07 | C08 | H082 | 80.5° | 141.7° |
| C06 | C07 | C08 | H081 | 158.4° | 97.3° |
| C06 | C07 | O01 | H011 | 180.0° | 180.0° |
| C05 | N04 | C08 | C07 | 48.7° | 1.0° |
| C05 | N04 | C08 | C09 | 123.4° | 122.3° |
| N04 | C05 | C06 | H062 | 133.1° | 155.2° |
| N04 | C05 | C06 | H061 | 105.3° | 81.0° |
| C05 | N04 | C08 | H082 | 70.8° | 118.4° |
| C05 | N04 | C08 | H081 | 168.1° | 120.5° |
| C05 | N04 | C09 | H092 | 180.0° | 60.0° |
| C05 | N04 | C09 | H091 | 60.0° | 180.0° |
| C05 | N04 | C09 | H093 | 60.0° | 60.0° |
| C07 | C08 | N04 | H082 | 119.5° | 119.4° |
| C07 | C08 | N04 | H081 | 119.5° | 119.5° |
| C07 | C08 | N04 | C09 | 172.0° | 123.3° |
| C08 | C07 | C06 | H062 | 105.9° | 153.7° |
| C08 | C07 | C06 | H061 | 132.4° | 82.4° |
| C07 | C08 | H082 | H081 | 121.5° | 121.0° |
| C08 | C07 | O01 | H011 | 67.8° | 66.4° |
| C08 | N04 | C05 | H051 | 80.7° | 94.9° |
| N04 | C08 | C07 | H071 | 154.8° | 96.1° |
| N04 | C08 | H082 | H081 | 121.5° | 121.2° |
| C08 | N04 | C09 | H092 | 64.4° | 60.8° |
| C08 | N04 | C09 | H091 | 175.6° | 59.1° |
| C08 | N04 | C09 | H093 | 55.6° | 179.1° |
| C09 | N04 | C05 | H051 | 41.1° | 27.4° |
| C09 | N04 | C08 | H082 | 52.6° | 3.9° |
| C09 | N04 | C08 | H081 | 68.5° | 117.3° |
| N04 | C09 | H092 | H091 | 120.0° | 120.0° |
| N04 | C09 | H092 | H093 | 120.0° | 120.0° |
| N04 | C09 | H091 | H093 | 120.0° | 120.0° |
| H051 | C05 | C06 | H062 | 13.0° | 36.3° |
| H051 | C05 | C06 | H061 | 134.6° | 160.0° |
| H062 | C06 | C07 | H071 | 9.4° | 35.3° |
| H061 | C06 | C07 | H071 | 112.2° | 159.1° |
| H071 | C07 | C08 | H082 | 35.3° | 23.3° |
| H071 | C07 | C08 | H081 | 85.8° | 144.4° |
| H071 | C07 | O01 | H011 | 56.9° | 56.9° |
| H092 | C09 | H091 | H093 | 120.0° | 120.1° |
