XQY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.53Å | 1.53Å | |
| C02 | C03 | sing | 1.53Å | 1.55Å | |
| C03 | C04 | sing | 1.53Å | 1.56Å | |
| C04 | N05 | sing | 1.47Å | 1.50Å | |
| N05 | C06 | sing | 1.47Å | 1.50Å | |
| N05 | C10 | sing | 1.47Å | 1.47Å | |
| C06 | C07 | sing | 1.53Å | 1.58Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C07 | C08 | sing | 1.53Å | 1.57Å | |
| C08 | C09 | sing | 1.53Å | 1.55Å | |
| C12 | P13 | sing | 1.82Å | 1.85Å | |
| O16 | P13 | doub | 1.48Å | 1.52Å | |
| P13 | O14 | sing | 1.61Å | 1.50Å | |
| P13 | O15 | sing | 1.61Å | 1.52Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | 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 | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | 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 | H093 | 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 | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| O14 | H2 | sing | 0.97Å | 0.95Å | |
| O15 | H3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 116.0° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C01 | C02 | H021 | 107.8° | 109.5° |
| C01 | C02 | H022 | 107.8° | 109.5° |
| C02 | C03 | C04 | 116.9° | 109.4° |
| C03 | C02 | H021 | 107.8° | 109.5° |
| C03 | C02 | H022 | 107.8° | 109.5° |
| C02 | C03 | H031 | 107.6° | 109.5° |
| C02 | C03 | H032 | 107.6° | 109.5° |
| C03 | C04 | N05 | 117.1° | 109.4° |
| C04 | C03 | H031 | 107.6° | 109.4° |
| C04 | C03 | H032 | 107.6° | 109.4° |
| C03 | C04 | H042 | 107.6° | 109.4° |
| C03 | C04 | H041 | 107.6° | 109.5° |
| C04 | N05 | C06 | 119.5° | 111.0° |
| C04 | N05 | C10 | 111.9° | 111.0° |
| N05 | C04 | H042 | 107.5° | 109.5° |
| N05 | C04 | H041 | 107.5° | 109.5° |
| C06 | N05 | C10 | 110.4° | 111.0° |
| N05 | C06 | C07 | 115.1° | 109.5° |
| N05 | C06 | H061 | 108.0° | 109.5° |
| N05 | C06 | H062 | 108.1° | 109.5° |
| N05 | C10 | C11 | 108.5° | 109.5° |
| N05 | C10 | H101 | 109.7° | 109.5° |
| N05 | C10 | H102 | 109.7° | 109.5° |
| C06 | C07 | C08 | 118.0° | 109.5° |
| C07 | C06 | H061 | 108.1° | 109.5° |
| C07 | C06 | H062 | 108.1° | 109.5° |
| C06 | C07 | H072 | 107.3° | 109.4° |
| C06 | C07 | H071 | 107.3° | 109.5° |
| C10 | C11 | C12 | 112.8° | 109.5° |
| C11 | C10 | H101 | 109.7° | 109.5° |
| C11 | C10 | H102 | 109.7° | 109.5° |
| C10 | C11 | H112 | 108.6° | 109.5° |
| C10 | C11 | H111 | 108.6° | 109.5° |
| C11 | C12 | P13 | 110.0° | 109.5° |
| C12 | C11 | H112 | 108.6° | 109.5° |
| C12 | C11 | H111 | 108.6° | 109.4° |
| C11 | C12 | H121 | 109.3° | 109.5° |
| C11 | C12 | H122 | 109.3° | 109.5° |
| C07 | C08 | C09 | 116.1° | 109.5° |
| C08 | C07 | H072 | 107.3° | 109.5° |
| C08 | C07 | H071 | 107.3° | 109.5° |
| C07 | C08 | H082 | 107.8° | 109.5° |
| C07 | C08 | H081 | 107.8° | 109.4° |
| C09 | C08 | H082 | 107.8° | 109.5° |
| C09 | C08 | H081 | 107.8° | 109.5° |
| C08 | C09 | H093 | 109.5° | 109.4° |
| C08 | C09 | H092 | 109.4° | 109.5° |
| C08 | C09 | H091 | 109.4° | 109.5° |
| C12 | P13 | O16 | 110.1° | 109.4° |
| C12 | P13 | O14 | 107.5° | 109.5° |
| C12 | P13 | O15 | 108.9° | 109.5° |
| P13 | C12 | H121 | 109.4° | 109.5° |
| P13 | C12 | H122 | 109.3° | 109.4° |
| O16 | P13 | O14 | 103.6° | 109.5° |
| O16 | P13 | O15 | 115.6° | 109.5° |
| O14 | P13 | O15 | 110.8° | 109.5° |
| P13 | O14 | H2 | 109.5° | 114.0° |
| P13 | O15 | H3 | 109.5° | 114.0° |
| H101 | C10 | H102 | 109.5° | 109.4° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.4° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.4° |
| H021 | C02 | H022 | 109.4° | 109.4° |
| H031 | C03 | H032 | 109.5° | 109.5° |
| H042 | C04 | H041 | 109.5° | 109.5° |
| H061 | C06 | H062 | 109.5° | 109.5° |
| H072 | C07 | H071 | 109.5° | 109.5° |
| H082 | C08 | H081 | 109.5° | 109.5° |
| H093 | C09 | H092 | 109.5° | 109.4° |
| H093 | C09 | H091 | 109.5° | 109.5° |
| H092 | C09 | H091 | 109.5° | 109.5° |
| H112 | C11 | H111 | 109.5° | 109.4° |
| H121 | C12 | H122 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | H021 | 121.0° | 120.0° |
| C01 | C02 | C03 | H022 | 121.0° | 120.0° |
| C01 | C02 | C03 | C04 | 143.5° | 180.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.1° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C01 | C02 | H021 | H022 | 117.0° | 120.0° |
| C01 | C02 | C03 | H031 | 95.4° | 60.1° |
| C01 | C02 | C03 | H032 | 22.5° | 60.0° |
| C02 | C03 | C04 | H031 | 121.1° | 120.0° |
| C02 | C03 | C04 | H032 | 121.1° | 120.0° |
| C02 | C03 | C04 | N05 | 126.5° | 174.6° |
| C03 | C02 | C01 | H012 | 180.0° | 180.0° |
| C03 | C02 | C01 | H013 | 60.0° | 59.9° |
| C03 | C02 | C01 | H011 | 60.0° | 60.0° |
| C03 | C02 | H021 | H022 | 117.0° | 120.0° |
| C02 | C03 | H031 | H032 | 116.6° | 120.1° |
| C02 | C03 | C04 | H042 | 5.4° | 54.6° |
| C02 | C03 | C04 | H041 | 112.4° | 65.4° |
| C03 | C04 | N05 | H042 | 121.1° | 119.9° |
| C03 | C04 | N05 | H041 | 121.1° | 120.0° |
| C03 | C04 | N05 | C06 | 122.1° | 163.6° |
| C03 | C04 | N05 | C10 | 106.7° | 72.5° |
| C04 | C03 | C02 | H021 | 22.6° | 60.0° |
| C04 | C03 | C02 | H022 | 95.5° | 60.0° |
| C04 | C03 | H031 | H032 | 116.6° | 120.0° |
| C03 | C04 | H042 | H041 | 116.6° | 120.0° |
| C04 | N05 | C06 | C10 | 131.9° | 124.0° |
| C04 | N05 | C06 | C07 | 164.5° | 66.0° |
| C04 | N05 | C10 | C11 | 105.9° | 163.6° |
| C04 | N05 | C10 | H101 | 14.0° | 43.6° |
| C04 | N05 | C10 | H102 | 134.3° | 76.4° |
| N05 | C04 | C03 | H031 | 112.4° | 65.4° |
| N05 | C04 | C03 | H032 | 5.5° | 54.6° |
| N05 | C04 | H042 | H041 | 116.5° | 120.0° |
| C04 | N05 | C06 | H061 | 74.7° | 174.0° |
| C04 | N05 | C06 | H062 | 43.7° | 54.0° |
| N05 | C06 | C07 | H061 | 120.8° | 120.0° |
| N05 | C06 | C07 | H062 | 120.8° | 120.0° |
| C06 | N05 | C10 | C11 | 118.5° | 72.5° |
| N05 | C06 | C07 | C08 | 143.5° | 180.0° |
| C06 | N05 | C10 | H101 | 121.7° | 167.5° |
| C06 | N05 | C10 | H102 | 1.4° | 47.6° |
| C06 | N05 | C04 | H042 | 116.8° | 43.7° |
| C06 | N05 | C04 | H041 | 1.0° | 76.4° |
| N05 | C06 | H061 | H062 | 117.4° | 120.0° |
| N05 | C06 | C07 | H072 | 22.2° | 60.0° |
| N05 | C06 | C07 | H071 | 95.3° | 60.0° |
| C10 | N05 | C06 | C07 | 63.6° | 170.0° |
| N05 | C10 | C11 | H101 | 119.8° | 120.0° |
| N05 | C10 | C11 | H102 | 119.8° | 120.0° |
| N05 | C10 | C11 | C12 | 149.2° | 179.6° |
| N05 | C10 | H101 | H102 | 120.4° | 120.0° |
| C10 | N05 | C04 | H042 | 14.4° | 167.6° |
| C10 | N05 | C04 | H041 | 132.2° | 47.5° |
| C10 | N05 | C06 | H061 | 57.2° | 50.0° |
| C10 | N05 | C06 | H062 | 175.6° | 70.0° |
| N05 | C10 | C11 | H112 | 28.7° | 60.4° |
| N05 | C10 | C11 | H111 | 90.3° | 59.6° |
| C06 | C07 | C08 | H072 | 121.2° | 119.9° |
| C06 | C07 | C08 | H071 | 121.2° | 120.0° |
| C06 | C07 | C08 | C09 | 177.8° | 180.0° |
| C07 | C06 | H061 | H062 | 117.5° | 120.0° |
| C06 | C07 | H072 | H071 | 116.1° | 120.0° |
| C06 | C07 | C08 | H082 | 56.9° | 60.0° |
| C06 | C07 | C08 | H081 | 61.2° | 60.0° |
| C10 | C11 | C12 | H112 | 120.5° | 120.1° |
| C10 | C11 | C12 | H111 | 120.5° | 120.0° |
| C10 | C11 | C12 | P13 | 123.9° | 180.0° |
| C11 | C10 | H101 | H102 | 120.5° | 120.0° |
| C10 | C11 | H112 | H111 | 118.5° | 120.0° |
| C10 | C11 | C12 | H121 | 116.0° | 59.9° |
| C10 | C11 | C12 | H122 | 3.9° | 60.0° |
| C11 | C12 | P13 | H121 | 120.1° | 120.1° |
| C11 | C12 | P13 | H122 | 120.1° | 120.0° |
| C11 | C12 | P13 | O16 | 18.9° | 55.0° |
| C11 | C12 | P13 | O14 | 93.3° | 175.0° |
| C11 | C12 | P13 | O15 | 146.6° | 65.0° |
| C12 | C11 | C10 | H101 | 90.9° | 60.4° |
| C12 | C11 | C10 | H102 | 29.4° | 59.5° |
| C12 | C11 | H112 | H111 | 118.5° | 120.0° |
| C11 | C12 | H121 | H122 | 119.8° | 120.0° |
| C07 | C08 | C09 | H082 | 120.9° | 120.0° |
| C07 | C08 | C09 | H081 | 120.9° | 119.9° |
| C08 | C07 | C06 | H061 | 95.7° | 60.0° |
| C08 | C07 | C06 | H062 | 22.6° | 60.0° |
| C08 | C07 | H072 | H071 | 116.1° | 120.1° |
| C07 | C08 | H082 | H081 | 117.0° | 120.0° |
| C07 | C08 | C09 | H093 | 180.0° | 180.0° |
| C07 | C08 | C09 | H092 | 60.0° | 60.0° |
| C07 | C08 | C09 | H091 | 60.0° | 60.0° |
| C09 | C08 | C07 | H072 | 61.0° | 60.0° |
| C09 | C08 | C07 | H071 | 56.6° | 60.0° |
| C09 | C08 | H082 | H081 | 117.0° | 120.0° |
| C08 | C09 | H093 | H092 | 120.0° | 120.0° |
| C08 | C09 | H093 | H091 | 120.0° | 120.0° |
| C08 | C09 | H092 | H091 | 119.9° | 120.0° |
| C12 | P13 | O16 | O14 | 114.7° | 120.0° |
| C12 | P13 | O16 | O15 | 123.9° | 120.0° |
| C12 | P13 | O14 | O15 | 118.9° | 120.0° |
| P13 | C12 | C11 | H112 | 3.4° | 59.9° |
| P13 | C12 | C11 | H111 | 115.6° | 60.0° |
| P13 | C12 | H121 | H122 | 119.8° | 119.9° |
| C12 | P13 | O14 | H2 | 116.5° | 180.0° |
| C12 | P13 | O15 | H3 | 124.5° | 60.0° |
| O16 | P13 | O14 | O15 | 124.6° | 120.0° |
| O16 | P13 | C12 | H121 | 101.1° | 65.1° |
| O16 | P13 | C12 | H122 | 139.0° | 175.0° |
| O16 | P13 | O14 | H2 | 0.0° | 60.0° |
| O16 | P13 | O15 | H3 | 0.0° | 179.9° |
| O14 | P13 | C12 | H121 | 146.7° | 55.0° |
| O14 | P13 | C12 | H122 | 26.8° | 65.0° |
| O14 | P13 | O15 | H3 | 117.5° | 60.0° |
| O15 | P13 | C12 | H121 | 26.6° | 175.0° |
| O15 | P13 | C12 | H122 | 93.3° | 55.1° |
| O15 | P13 | O14 | H2 | 124.6° | 60.0° |
| H101 | C10 | C11 | H112 | 148.6° | 59.6° |
| H101 | C10 | C11 | H111 | 29.6° | 179.6° |
| H102 | C10 | C11 | H112 | 91.1° | 179.6° |
| H102 | C10 | C11 | H111 | 149.9° | 60.4° |
| H012 | C01 | H013 | H011 | 119.9° | 120.0° |
| H012 | C01 | C02 | H021 | 59.0° | 60.0° |
| H012 | C01 | C02 | H022 | 59.0° | 60.0° |
| H013 | C01 | C02 | H021 | 61.0° | 60.1° |
| H013 | C01 | C02 | H022 | 179.0° | 180.0° |
| H011 | C01 | C02 | H021 | 179.0° | 180.0° |
| H011 | C01 | C02 | H022 | 61.0° | 60.1° |
| H021 | C02 | C03 | H031 | 143.6° | 179.9° |
| H021 | C02 | C03 | H032 | 98.5° | 60.0° |
| H022 | C02 | C03 | H031 | 25.6° | 60.0° |
| H022 | C02 | C03 | H032 | 143.4° | 179.9° |
| H031 | C03 | C04 | H042 | 126.5° | 174.6° |
| H031 | C03 | C04 | H041 | 8.7° | 54.5° |
| H032 | C03 | C04 | H042 | 115.6° | 65.4° |
| H032 | C03 | C04 | H041 | 126.6° | 174.6° |
| H061 | C06 | C07 | H072 | 143.0° | 60.0° |
| H061 | C06 | C07 | H071 | 25.5° | 180.0° |
| H062 | C06 | C07 | H072 | 98.6° | 180.0° |
| H062 | C06 | C07 | H071 | 143.9° | 60.0° |
| H072 | C07 | C08 | H082 | 178.1° | 179.9° |
| H072 | C07 | C08 | H081 | 60.0° | 59.9° |
| H071 | C07 | C08 | H082 | 64.3° | 60.0° |
| H071 | C07 | C08 | H081 | 177.6° | 180.0° |
| H082 | C08 | C09 | H093 | 59.0° | 60.0° |
| H082 | C08 | C09 | H092 | 179.1° | NaN° |
| H082 | C08 | C09 | H091 | 61.0° | 60.0° |
| H081 | C08 | C09 | H093 | 59.1° | 60.0° |
| H081 | C08 | C09 | H092 | 61.0° | 59.9° |
| H081 | C08 | C09 | H091 | 179.1° | 180.0° |
| H093 | C09 | H092 | H091 | 120.0° | 120.0° |
| H112 | C11 | C12 | H121 | 123.5° | 180.0° |
| H112 | C11 | C12 | H122 | 116.6° | 60.0° |
| H111 | C11 | C12 | H121 | 4.5° | 60.0° |
| H111 | C11 | C12 | H122 | 124.4° | 180.0° |
