JLV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | sing | 1.53Å | 1.45Å | |
| C11 | C06 | sing | 1.53Å | 1.38Å | |
| C10 | C09 | sing | 1.53Å | 1.49Å | |
| C01 | N02 | sing | 1.46Å | 1.35Å | |
| S04 | C03 | doub | 1.71Å | 1.64Å | |
| N02 | C03 | sing | 1.35Å | 1.39Å | |
| C03 | N05 | sing | 1.35Å | 1.41Å | |
| N05 | C06 | sing | 1.46Å | 1.37Å | |
| C09 | C08 | sing | 1.53Å | 1.50Å | |
| C06 | C07 | sing | 1.53Å | 1.46Å | |
| C07 | C08 | sing | 1.53Å | 1.52Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| N02 | H021 | sing | 0.97Å | 1.00Å | |
| N05 | H051 | sing | 0.97Å | 1.00Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | 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 | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | C06 | 105.8° | 109.5° |
| C11 | C10 | C09 | 117.3° | 109.5° |
| C11 | C10 | H102 | 107.5° | 109.5° |
| C11 | C10 | H101 | 107.5° | 109.5° |
| C10 | C11 | H112 | 110.4° | 109.5° |
| C10 | C11 | H111 | 110.4° | 109.5° |
| C11 | C06 | N05 | 108.9° | 109.5° |
| C11 | C06 | C07 | 107.2° | 109.4° |
| C11 | C06 | H061 | 109.7° | 109.5° |
| C06 | C11 | H112 | 110.4° | 109.5° |
| C06 | C11 | H111 | 110.4° | 109.4° |
| C10 | C09 | C08 | 115.1° | 109.5° |
| C09 | C10 | H102 | 107.5° | 109.5° |
| C09 | C10 | H101 | 107.5° | 109.5° |
| C10 | C09 | H092 | 108.1° | 109.5° |
| C10 | C09 | H091 | 108.1° | 109.5° |
| C01 | N02 | C03 | 123.1° | 120.0° |
| N02 | C01 | H012 | 109.5° | 109.5° |
| N02 | C01 | H013 | 109.4° | 109.5° |
| N02 | C01 | H011 | 109.5° | 109.5° |
| C01 | N02 | H021 | 118.5° | 120.0° |
| S04 | C03 | N02 | 123.9° | 120.0° |
| S04 | C03 | N05 | 126.4° | 120.0° |
| N02 | C03 | N05 | 109.7° | 120.0° |
| C03 | N02 | H021 | 118.5° | 120.0° |
| C03 | N05 | C06 | 126.7° | 120.0° |
| C03 | N05 | H051 | 116.6° | 120.0° |
| N05 | C06 | C07 | 112.6° | 109.5° |
| C06 | N05 | H051 | 116.6° | 120.0° |
| N05 | C06 | H061 | 109.8° | 109.5° |
| C09 | C08 | C07 | 114.8° | 109.4° |
| C09 | C08 | H082 | 108.1° | 109.5° |
| C09 | C08 | H081 | 108.1° | 109.4° |
| C08 | C09 | H092 | 108.0° | 109.5° |
| C08 | C09 | H091 | 108.0° | 109.5° |
| C06 | C07 | C08 | 107.9° | 109.5° |
| C07 | C06 | H061 | 108.7° | 109.5° |
| C06 | C07 | H072 | 109.8° | 109.4° |
| C06 | C07 | H071 | 109.8° | 109.4° |
| C08 | C07 | H072 | 109.9° | 109.5° |
| C08 | C07 | H071 | 109.9° | 109.5° |
| C07 | C08 | H082 | 108.1° | 109.5° |
| C07 | C08 | H081 | 108.1° | 109.5° |
| H102 | C10 | H101 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.4° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.4° |
| H072 | C07 | H071 | 109.5° | 109.5° |
| H082 | C08 | H081 | 109.5° | 109.5° |
| H092 | C09 | H091 | 109.5° | 109.5° |
| H112 | C11 | H111 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | C06 | H112 | 119.4° | 120.1° |
| C10 | C11 | C06 | H111 | 119.5° | 120.0° |
| C11 | C10 | C09 | H102 | 121.1° | 120.0° |
| C11 | C10 | C09 | H101 | 121.1° | 120.0° |
| C10 | C11 | C06 | N05 | 161.6° | 180.0° |
| C11 | C10 | C09 | C08 | 22.8° | 60.0° |
| C10 | C11 | C06 | C07 | 76.4° | 60.0° |
| C11 | C10 | H102 | H101 | 116.5° | 120.0° |
| C10 | C11 | C06 | H061 | 41.4° | 59.9° |
| C11 | C10 | C09 | H092 | 143.6° | 180.0° |
| C11 | C10 | C09 | H091 | 98.1° | 60.0° |
| C10 | C11 | H112 | H111 | 121.7° | 120.0° |
| C06 | C11 | C10 | C09 | 51.1° | 60.0° |
| C11 | C06 | N05 | C03 | 81.3° | 85.0° |
| C11 | C06 | N05 | C07 | 118.7° | 120.0° |
| C11 | C06 | N05 | H061 | 120.1° | 120.0° |
| C11 | C06 | C07 | H061 | 118.4° | 120.0° |
| C11 | C06 | C07 | C08 | 72.0° | 60.0° |
| C06 | C11 | C10 | H102 | 70.0° | 180.0° |
| C06 | C11 | C10 | H101 | 172.2° | 60.0° |
| C11 | C06 | N05 | H051 | 98.8° | 94.9° |
| C11 | C06 | C07 | H072 | 47.8° | 60.0° |
| C11 | C06 | C07 | H071 | 168.3° | 180.0° |
| C06 | C11 | H112 | H111 | 121.7° | 120.0° |
| C10 | C09 | C08 | H092 | 120.8° | 120.0° |
| C10 | C09 | C08 | H091 | 120.8° | 120.0° |
| C10 | C09 | C08 | C07 | 17.6° | 60.0° |
| C09 | C10 | H102 | H101 | 116.4° | 120.0° |
| C10 | C09 | C08 | H082 | 103.1° | 180.0° |
| C10 | C09 | C08 | H081 | 138.4° | 60.0° |
| C10 | C09 | H092 | H091 | 117.5° | 120.0° |
| C09 | C10 | C11 | H112 | 68.3° | 60.0° |
| C09 | C10 | C11 | H111 | 170.5° | 180.0° |
| C01 | N02 | C03 | S04 | 0.8° | 0.0° |
| C01 | N02 | C03 | H021 | 180.0° | 180.0° |
| C01 | N02 | C03 | N05 | 179.3° | 180.0° |
| N02 | C01 | H012 | H013 | 120.0° | 120.0° |
| N02 | C01 | H012 | H011 | 120.0° | 120.0° |
| N02 | C01 | H013 | H011 | 120.0° | 120.0° |
| S04 | C03 | N02 | N05 | 180.0° | 180.0° |
| S04 | C03 | N05 | C06 | 0.3° | 0.0° |
| S04 | C03 | N02 | H021 | 179.2° | 180.0° |
| S04 | C03 | N05 | H051 | 179.7° | 179.9° |
| N02 | C03 | N05 | C06 | 179.7° | 180.0° |
| C03 | N02 | C01 | H012 | 180.0° | 180.0° |
| C03 | N02 | C01 | H013 | 60.0° | 60.0° |
| C03 | N02 | C01 | H011 | 60.0° | 60.0° |
| N02 | C03 | N05 | H051 | 0.3° | 0.0° |
| C03 | N05 | C06 | H051 | 180.0° | 179.9° |
| C03 | N05 | C06 | C07 | 37.4° | 155.0° |
| N05 | C03 | N02 | H021 | 0.7° | 0.0° |
| C03 | N05 | C06 | H061 | 158.7° | 35.0° |
| N05 | C06 | C07 | H061 | 121.9° | 120.0° |
| N05 | C06 | C07 | C08 | 168.4° | 180.0° |
| N05 | C06 | C07 | H072 | 71.9° | 60.0° |
| N05 | C06 | C07 | H071 | 48.6° | 60.0° |
| N05 | C06 | C11 | H112 | 79.0° | 59.9° |
| N05 | C06 | C11 | H111 | 42.2° | 60.0° |
| C09 | C08 | C07 | C06 | 40.3° | 60.0° |
| C09 | C08 | C07 | H082 | 120.8° | 120.0° |
| C09 | C08 | C07 | H081 | 120.8° | 120.0° |
| C08 | C09 | C10 | H102 | 98.4° | 180.0° |
| C08 | C09 | C10 | H101 | 143.9° | 60.0° |
| C09 | C08 | C07 | H072 | 79.4° | 60.0° |
| C09 | C08 | C07 | H071 | 160.0° | 180.0° |
| C09 | C08 | H082 | H081 | 117.6° | 120.0° |
| C08 | C09 | H092 | H091 | 117.4° | 120.0° |
| C06 | C07 | C08 | H072 | 119.7° | 120.0° |
| C06 | C07 | C08 | H071 | 119.7° | 120.0° |
| C07 | C06 | N05 | H051 | 142.6° | 25.0° |
| C06 | C07 | H072 | H071 | 120.7° | 120.0° |
| C06 | C07 | C08 | H082 | 80.5° | 180.0° |
| C06 | C07 | C08 | H081 | 161.1° | 60.0° |
| C07 | C06 | C11 | H112 | 43.1° | 60.1° |
| C07 | C06 | C11 | H111 | 164.2° | 180.0° |
| C08 | C07 | C06 | H061 | 46.5° | 59.9° |
| C08 | C07 | H072 | H071 | 120.8° | 120.0° |
| C07 | C08 | H082 | H081 | 117.5° | 120.0° |
| C07 | C08 | C09 | H092 | 138.5° | 180.0° |
| C07 | C08 | C09 | H091 | 103.2° | 60.0° |
| H102 | C10 | C09 | H092 | 22.5° | 60.0° |
| H102 | C10 | C09 | H091 | 140.8° | 60.0° |
| H102 | C10 | C11 | H112 | 170.6° | 60.0° |
| H102 | C10 | C11 | H111 | 49.4° | 60.0° |
| H101 | C10 | C09 | H092 | 95.3° | 60.0° |
| H101 | C10 | C09 | H091 | 23.1° | 180.0° |
| H101 | C10 | C11 | H112 | 52.8° | 179.9° |
| H101 | C10 | C11 | H111 | 68.4° | 60.0° |
| H012 | C01 | H013 | H011 | 120.0° | 120.0° |
| H012 | C01 | N02 | H021 | 0.0° | 0.0° |
| H013 | C01 | N02 | H021 | 120.0° | 120.0° |
| H011 | C01 | N02 | H021 | 120.0° | 120.0° |
| H051 | N05 | C06 | H061 | 21.3° | 145.1° |
| H061 | C06 | C07 | H072 | 166.2° | 180.0° |
| H061 | C06 | C07 | H071 | 73.3° | 60.0° |
| H061 | C06 | C11 | H112 | 160.8° | 180.0° |
| H061 | C06 | C11 | H111 | 78.0° | 60.0° |
| H072 | C07 | C08 | H082 | 159.8° | 60.0° |
| H072 | C07 | C08 | H081 | 41.3° | 179.9° |
| H071 | C07 | C08 | H082 | 39.2° | 60.0° |
| H071 | C07 | C08 | H081 | 79.2° | 60.0° |
| H082 | C08 | C09 | H092 | 17.7° | 60.0° |
| H082 | C08 | C09 | H091 | 136.0° | 60.0° |
| H081 | C08 | C09 | H092 | 100.8° | 60.0° |
| H081 | C08 | C09 | H091 | 17.6° | 180.0° |
