VCU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N02 | C01 | sing | 1.47Å | 1.47Å | |
| C03 | N02 | sing | 1.47Å | 1.52Å | |
| C04 | C03 | sing | 1.53Å | 1.52Å | |
| C05 | C04 | sing | 1.53Å | 1.53Å | |
| C06 | C05 | sing | 1.53Å | 1.46Å | |
| C07 | C06 | sing | 1.53Å | 1.53Å | |
| C08 | C07 | sing | 1.53Å | 1.46Å | |
| C03 | C08 | sing | 1.53Å | 1.57Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | 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 | H052 | 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 | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| N02 | H021 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N02 | C03 | 111.0° | 111.0° |
| N02 | C01 | H011 | 109.5° | 109.5° |
| N02 | C01 | H013 | 109.5° | 109.5° |
| N02 | C01 | H012 | 109.5° | 109.4° |
| C01 | N02 | H021 | 109.1° | 111.0° |
| N02 | C03 | C04 | 109.6° | 109.5° |
| N02 | C03 | C08 | 112.0° | 109.5° |
| N02 | C03 | H031 | 108.9° | 109.5° |
| C03 | N02 | H021 | 109.1° | 111.0° |
| C03 | C04 | C05 | 112.4° | 109.5° |
| C04 | C03 | C08 | 109.0° | 109.5° |
| C04 | C03 | H031 | 108.8° | 109.5° |
| C03 | C04 | H042 | 108.7° | 109.5° |
| C03 | C04 | H041 | 108.7° | 109.5° |
| C04 | C05 | C06 | 112.7° | 109.5° |
| C05 | C04 | H042 | 108.7° | 109.5° |
| C05 | C04 | H041 | 108.7° | 109.5° |
| C04 | C05 | H052 | 108.7° | 109.4° |
| C04 | C05 | H051 | 108.6° | 109.5° |
| C05 | C06 | C07 | 114.1° | 109.5° |
| C06 | C05 | H052 | 108.6° | 109.5° |
| C06 | C05 | H051 | 108.6° | 109.5° |
| C05 | C06 | H062 | 108.3° | 109.5° |
| C05 | C06 | H061 | 108.3° | 109.4° |
| C06 | C07 | C08 | 111.3° | 109.5° |
| C07 | C06 | H062 | 108.3° | 109.5° |
| C07 | C06 | H061 | 108.3° | 109.5° |
| C06 | C07 | H071 | 109.0° | 109.5° |
| C06 | C07 | H072 | 109.0° | 109.5° |
| C07 | C08 | C03 | 114.5° | 109.5° |
| C08 | C07 | H071 | 109.0° | 109.5° |
| C08 | C07 | H072 | 109.0° | 109.4° |
| C07 | C08 | H082 | 108.2° | 109.5° |
| C07 | C08 | H081 | 108.2° | 109.4° |
| C08 | C03 | H031 | 108.3° | 109.5° |
| C03 | C08 | H082 | 108.2° | 109.5° |
| C03 | C08 | H081 | 108.2° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.4° | 109.4° |
| H042 | C04 | H041 | 109.5° | 109.5° |
| H052 | C05 | H051 | 109.5° | 109.5° |
| H062 | C06 | H061 | 109.5° | 109.5° |
| H071 | C07 | H072 | 109.5° | 109.5° |
| H082 | C08 | H081 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N02 | C03 | H021 | 120.2° | 124.0° |
| C01 | N02 | C03 | C04 | 48.2° | 85.0° |
| C01 | N02 | C03 | C08 | 169.4° | 155.0° |
| N02 | C01 | H011 | H013 | 120.0° | 120.0° |
| N02 | C01 | H011 | H012 | 120.0° | 120.0° |
| N02 | C01 | H013 | H012 | 120.0° | 119.9° |
| C01 | N02 | C03 | H031 | 70.8° | 35.0° |
| N02 | C03 | C04 | C08 | 122.9° | 120.0° |
| N02 | C03 | C04 | H031 | 119.1° | 120.0° |
| N02 | C03 | C04 | C05 | 174.3° | 180.0° |
| N02 | C03 | C08 | C07 | 174.7° | 180.0° |
| N02 | C03 | C08 | H031 | 120.2° | 120.0° |
| C03 | N02 | C01 | H011 | 180.0° | 60.0° |
| C03 | N02 | C01 | H013 | 60.0° | 180.0° |
| C03 | N02 | C01 | H012 | 60.0° | 60.0° |
| N02 | C03 | C04 | H042 | 53.8° | 60.0° |
| N02 | C03 | C04 | H041 | 65.3° | 60.0° |
| N02 | C03 | C08 | H082 | 54.0° | 60.0° |
| N02 | C03 | C08 | H081 | 64.5° | 60.0° |
| C03 | C04 | C05 | H042 | 120.4° | 120.0° |
| C03 | C04 | C05 | H041 | 120.4° | 120.0° |
| C03 | C04 | C05 | C06 | 52.9° | 60.0° |
| C04 | C03 | C08 | C07 | 53.2° | 60.0° |
| C04 | C03 | C08 | H031 | 118.3° | 120.0° |
| C03 | C04 | H042 | H041 | 118.7° | 120.0° |
| C03 | C04 | C05 | H052 | 173.4° | 180.0° |
| C03 | C04 | C05 | H051 | 67.6° | 60.0° |
| C04 | C03 | C08 | H082 | 67.5° | 180.0° |
| C04 | C03 | C08 | H081 | 174.0° | 60.0° |
| C04 | C03 | N02 | H021 | 168.5° | 151.1° |
| C04 | C05 | C06 | H052 | 120.5° | 119.9° |
| C04 | C05 | C06 | H051 | 120.5° | 120.0° |
| C04 | C05 | C06 | C07 | 51.7° | 60.0° |
| C05 | C04 | C03 | C08 | 51.3° | 60.0° |
| C05 | C04 | C03 | H031 | 66.6° | 60.0° |
| C05 | C04 | H042 | H041 | 118.7° | 120.0° |
| C04 | C05 | H052 | H051 | 118.5° | 120.0° |
| C04 | C05 | C06 | H062 | 69.0° | 60.0° |
| C04 | C05 | C06 | H061 | 172.4° | 180.0° |
| C05 | C06 | C07 | H062 | 120.7° | 120.1° |
| C05 | C06 | C07 | H061 | 120.7° | 119.9° |
| C05 | C06 | C07 | C08 | 51.6° | 60.0° |
| C06 | C05 | C04 | H042 | 67.5° | 59.9° |
| C06 | C05 | C04 | H041 | 173.3° | 180.0° |
| C06 | C05 | H052 | H051 | 118.5° | 120.1° |
| C05 | C06 | H062 | H061 | 117.9° | 120.0° |
| C05 | C06 | C07 | H071 | 171.8° | 180.0° |
| C05 | C06 | C07 | H072 | 68.7° | 59.9° |
| C06 | C07 | C08 | H071 | 120.2° | 120.0° |
| C06 | C07 | C08 | H072 | 120.3° | 120.0° |
| C06 | C07 | C08 | C03 | 52.2° | 60.0° |
| C07 | C06 | C05 | H052 | 172.2° | 180.0° |
| C07 | C06 | C05 | H051 | 68.8° | 60.0° |
| C07 | C06 | H062 | H061 | 117.9° | 120.0° |
| C06 | C07 | H071 | H072 | 119.2° | 120.0° |
| C06 | C07 | C08 | H082 | 68.5° | 180.0° |
| C06 | C07 | C08 | H081 | 173.0° | 60.0° |
| C07 | C08 | C03 | H082 | 120.7° | 120.0° |
| C07 | C08 | C03 | H081 | 120.8° | 120.0° |
| C07 | C08 | C03 | H031 | 65.1° | 60.0° |
| C08 | C07 | C06 | H062 | 69.1° | 60.1° |
| C08 | C07 | C06 | H061 | 172.3° | 179.9° |
| C08 | C07 | H071 | H072 | 119.2° | 120.0° |
| C07 | C08 | H082 | H081 | 117.7° | 119.9° |
| C08 | C03 | C04 | H042 | 69.1° | 60.0° |
| C08 | C03 | C04 | H041 | 171.8° | 180.0° |
| C03 | C08 | C07 | H071 | 172.5° | 180.0° |
| C03 | C08 | C07 | H072 | 68.0° | 60.0° |
| C03 | C08 | H082 | H081 | 117.7° | 120.0° |
| C08 | C03 | N02 | H021 | 70.4° | 31.1° |
| H011 | C01 | H013 | H012 | 120.0° | 120.0° |
| H011 | C01 | N02 | H021 | 59.7° | 176.1° |
| H013 | C01 | N02 | H021 | 60.3° | 56.0° |
| H012 | C01 | N02 | H021 | 179.8° | 63.9° |
| H031 | C03 | C04 | H042 | 172.9° | 180.0° |
| H031 | C03 | C04 | H041 | 53.8° | 60.0° |
| H031 | C03 | C08 | H082 | 174.2° | 60.0° |
| H031 | C03 | C08 | H081 | 55.7° | 180.0° |
| H031 | C03 | N02 | H021 | 49.4° | 89.0° |
| H042 | C04 | C05 | H052 | 52.9° | 60.0° |
| H042 | C04 | C05 | H051 | 172.0° | 180.0° |
| H041 | C04 | C05 | H052 | 66.2° | 60.0° |
| H041 | C04 | C05 | H051 | 52.8° | 60.0° |
| H052 | C05 | C06 | H062 | 51.5° | 60.0° |
| H052 | C05 | C06 | H061 | 67.1° | 60.1° |
| H051 | C05 | C06 | H062 | 170.5° | 180.0° |
| H051 | C05 | C06 | H061 | 51.9° | 60.0° |
| H062 | C06 | C07 | H071 | 51.1° | 60.0° |
| H062 | C06 | C07 | H072 | 170.6° | 180.0° |
| H061 | C06 | C07 | H071 | 67.5° | 60.0° |
| H061 | C06 | C07 | H072 | 52.0° | 60.0° |
| H071 | C07 | C08 | H082 | 51.7° | 59.9° |
| H071 | C07 | C08 | H081 | 66.8° | 60.0° |
| H072 | C07 | C08 | H082 | 171.2° | 60.1° |
| H072 | C07 | C08 | H081 | 52.7° | 180.0° |
