XAI
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C01 | C02 | sing | 1.53Å | 1.52Å | |
C02 | C03 | sing | 1.53Å | 1.52Å | |
C02 | C04 | sing | 1.53Å | 1.53Å | |
C02 | O09 | sing | 1.43Å | 1.40Å | |
C04 | C05 | sing | 1.51Å | 1.53Å | |
C04 | O08 | sing | 1.43Å | 1.40Å | |
C05 | O06 | doub | 1.21Å | 1.26Å | |
C05 | O07 | sing | 1.34Å | 1.26Å | |
C01 | H013 | sing | 1.09Å | 1.10Å | |
C01 | H011 | sing | 1.09Å | 1.10Å | |
C01 | H012 | sing | 1.09Å | 1.10Å | |
C03 | H032 | sing | 1.09Å | 1.10Å | |
C03 | H031 | sing | 1.09Å | 1.10Å | |
C03 | H033 | sing | 1.09Å | 1.10Å | |
C04 | H041 | sing | 1.09Å | 1.10Å | |
O07 | H1 | sing | 0.97Å | 0.95Å | |
O08 | H081 | sing | 0.97Å | 0.95Å | |
O09 | H091 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C01 | C02 | C03 | 108.5° | 109.5° |
C01 | C02 | C04 | 109.9° | 109.5° |
C01 | C02 | O09 | 109.5° | 109.5° |
C02 | C01 | H013 | 109.5° | 109.5° |
C02 | C01 | H011 | 109.4° | 109.5° |
C02 | C01 | H012 | 109.5° | 109.5° |
C03 | C02 | C04 | 111.3° | 109.5° |
C03 | C02 | O09 | 109.5° | 109.5° |
C02 | C03 | H032 | 109.5° | 109.4° |
C02 | C03 | H031 | 109.5° | 109.5° |
C02 | C03 | H033 | 109.4° | 109.4° |
C04 | C02 | O09 | 108.1° | 109.5° |
C02 | C04 | C05 | 110.5° | 109.5° |
C02 | C04 | O08 | 109.0° | 109.4° |
C02 | C04 | H041 | 108.5° | 109.5° |
C02 | O09 | H091 | 109.5° | 114.0° |
C05 | C04 | O08 | 110.0° | 109.5° |
C04 | C05 | O06 | 120.1° | 120.0° |
C04 | C05 | O07 | 120.0° | 120.0° |
C05 | C04 | H041 | 108.5° | 109.5° |
O08 | C04 | H041 | 110.3° | 109.5° |
C04 | O08 | H081 | 109.5° | 114.1° |
O06 | C05 | O07 | 119.8° | 120.0° |
C05 | O07 | H1 | 109.5° | 117.0° |
H013 | C01 | H011 | 109.5° | 109.4° |
H013 | C01 | H012 | 109.5° | 109.4° |
H011 | C01 | H012 | 109.5° | 109.5° |
H032 | C03 | H031 | 109.4° | 109.5° |
H032 | C03 | H033 | 109.5° | 109.5° |
H031 | C03 | H033 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C01 | C02 | C03 | C04 | 121.1° | 120.0° |
C01 | C02 | C03 | O09 | 119.5° | 120.0° |
C01 | C02 | C04 | O09 | 119.5° | 120.0° |
C01 | C02 | C04 | C05 | 78.5° | 60.0° |
C01 | C02 | C04 | O08 | 160.5° | 60.0° |
C02 | C01 | H013 | H011 | 120.0° | 120.0° |
C02 | C01 | H013 | H012 | 120.0° | 120.0° |
C02 | C01 | H011 | H012 | 120.0° | 120.0° |
C01 | C02 | C03 | H032 | 180.0° | 60.0° |
C01 | C02 | C03 | H031 | 60.0° | 180.0° |
C01 | C02 | C03 | H033 | 60.0° | 60.0° |
C01 | C02 | C04 | H041 | 40.4° | 180.0° |
C01 | C02 | O09 | H091 | 180.0° | 60.0° |
C03 | C02 | C04 | O09 | 120.2° | 120.0° |
C03 | C02 | C04 | C05 | 41.8° | 180.0° |
C03 | C02 | C04 | O08 | 79.2° | 60.0° |
C03 | C02 | C01 | H013 | 180.0° | 60.0° |
C03 | C02 | C01 | H011 | 60.0° | 180.0° |
C03 | C02 | C01 | H012 | 60.0° | 60.0° |
C02 | C03 | H032 | H031 | 120.0° | 120.0° |
C02 | C03 | H032 | H033 | 120.0° | 119.9° |
C02 | C03 | H031 | H033 | 120.0° | 119.9° |
C03 | C02 | C04 | H041 | 160.7° | 59.9° |
C03 | C02 | O09 | H091 | 61.1° | 60.1° |
C02 | C04 | C05 | O08 | 120.4° | 119.9° |
C02 | C04 | C05 | H041 | 118.9° | 120.0° |
C02 | C04 | O08 | H041 | 119.0° | 120.0° |
C02 | C04 | C05 | O06 | 129.5° | 115.0° |
C02 | C04 | C05 | O07 | 50.8° | 65.0° |
C04 | C02 | C01 | H013 | 58.1° | 180.0° |
C04 | C02 | C01 | H011 | 61.9° | 60.0° |
C04 | C02 | C01 | H012 | 178.1° | 60.1° |
C04 | C02 | C03 | H032 | 59.0° | 60.0° |
C04 | C02 | C03 | H031 | 178.9° | 60.0° |
C04 | C02 | C03 | H033 | 61.1° | 180.0° |
C02 | C04 | O08 | H081 | 125.4° | 60.0° |
C04 | C02 | O09 | H091 | 60.2° | 180.0° |
O09 | C02 | C04 | C05 | 162.0° | 60.0° |
O09 | C02 | C04 | O08 | 41.0° | 180.0° |
O09 | C02 | C01 | H013 | 60.5° | 60.0° |
O09 | C02 | C01 | H011 | 179.5° | 60.0° |
O09 | C02 | C01 | H012 | 59.5° | 180.0° |
O09 | C02 | C03 | H032 | 60.4° | 180.0° |
O09 | C02 | C03 | H031 | 59.5° | 60.0° |
O09 | C02 | C03 | H033 | 179.5° | 60.0° |
O09 | C02 | C04 | H041 | 79.1° | 60.0° |
C05 | C04 | O08 | H041 | 119.7° | 120.1° |
C04 | C05 | O06 | O07 | 179.7° | 180.0° |
C04 | C05 | O07 | H1 | 179.7° | 180.0° |
C05 | C04 | O08 | H081 | 4.1° | 59.9° |
O08 | C04 | C05 | O06 | 9.1° | 5.0° |
O08 | C04 | C05 | O07 | 171.2° | 175.0° |
O06 | C05 | C04 | H041 | 111.6° | 125.0° |
O06 | C05 | O07 | H1 | 0.0° | 0.0° |
O07 | C05 | C04 | H041 | 68.1° | 55.0° |
H013 | C01 | H011 | H012 | 120.0° | 120.0° |
H032 | C03 | H031 | H033 | 120.0° | 120.1° |
H041 | C04 | O08 | H081 | 115.6° | 180.0° |