XP3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.53Å | 1.54Å | |
| C03 | C02 | sing | 1.53Å | 1.55Å | |
| C04 | C03 | sing | 1.53Å | 1.55Å | |
| C05 | C04 | sing | 1.53Å | 1.55Å | |
| C06 | C05 | sing | 1.51Å | 1.55Å | |
| C07 | C06 | doub | 1.31Å | 1.34Å | |
| C08 | C07 | sing | 1.51Å | 1.55Å | |
| C09 | C08 | sing | 1.53Å | 1.55Å | |
| C10 | C09 | sing | 1.51Å | 1.55Å | |
| C11 | C10 | doub | 1.33Å | 1.53Å | |
| O13 | C12 | sing | 1.43Å | 1.41Å | |
| C12 | C11 | sing | 1.51Å | 1.54Å | |
| C14 | C11 | sing | 1.47Å | 1.53Å | |
| O15 | C14 | doub | 1.21Å | 1.19Å | |
| C16 | C14 | sing | 1.51Å | 1.53Å | |
| C17 | C16 | sing | 1.54Å | 1.54Å | |
| O18 | C17 | sing | 1.43Å | 1.41Å | |
| C19 | C17 | sing | 1.53Å | 1.54Å | |
| C10 | C19 | sing | 1.50Å | 1.54Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| O13 | H131 | sing | 0.97Å | 0.95Å | |
| O18 | H181 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 112.4° | 109.4° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.4° |
| C02 | C01 | H013 | 109.5° | 109.4° |
| C01 | C02 | H021 | 108.7° | 109.5° |
| C01 | C02 | H022 | 108.7° | 109.5° |
| C02 | C03 | C04 | 111.7° | 109.5° |
| C03 | C02 | H021 | 108.7° | 109.4° |
| C03 | C02 | H022 | 108.7° | 109.4° |
| C02 | C03 | H032 | 108.9° | 109.5° |
| C02 | C03 | H031 | 108.9° | 109.5° |
| C03 | C04 | C05 | 112.4° | 109.5° |
| C04 | C03 | H032 | 108.9° | 109.4° |
| C04 | C03 | H031 | 108.9° | 109.5° |
| C03 | C04 | H041 | 108.7° | 109.5° |
| C03 | C04 | H042 | 108.7° | 109.5° |
| C04 | C05 | C06 | 112.0° | 109.5° |
| C05 | C04 | H041 | 108.7° | 109.4° |
| C05 | C04 | H042 | 108.7° | 109.5° |
| C04 | C05 | H051 | 108.8° | 109.5° |
| C04 | C05 | H052 | 108.8° | 109.5° |
| C05 | C06 | C07 | 112.6° | 120.1° |
| C06 | C05 | H051 | 108.8° | 109.4° |
| C06 | C05 | H052 | 108.8° | 109.4° |
| C05 | C06 | H061 | 123.7° | 120.0° |
| C06 | C07 | C08 | 151.8° | 120.1° |
| C07 | C06 | H061 | 123.7° | 119.9° |
| C06 | C07 | H071 | 104.1° | 120.0° |
| C07 | C08 | C09 | 113.1° | 109.5° |
| C08 | C07 | H071 | 104.1° | 120.0° |
| C07 | C08 | H082 | 108.5° | 109.5° |
| C07 | C08 | H081 | 108.6° | 109.4° |
| C08 | C09 | C10 | 112.0° | 109.5° |
| C09 | C08 | H082 | 108.6° | 109.5° |
| C09 | C08 | H081 | 108.6° | 109.5° |
| C08 | C09 | H091 | 108.8° | 109.5° |
| C08 | C09 | H092 | 108.8° | 109.5° |
| C09 | C10 | C11 | 118.8° | 118.4° |
| C09 | C10 | C19 | 120.1° | 118.4° |
| C10 | C09 | H091 | 108.8° | 109.5° |
| C10 | C09 | H092 | 108.8° | 109.5° |
| C10 | C11 | C12 | 117.3° | 119.7° |
| C10 | C11 | C14 | 118.5° | 120.6° |
| C11 | C10 | C19 | 120.7° | 123.2° |
| O13 | C12 | C11 | 107.4° | 109.5° |
| O13 | C12 | H122 | 110.0° | 109.4° |
| O13 | C12 | H121 | 110.0° | 109.4° |
| C12 | O13 | H131 | 109.5° | 114.0° |
| C12 | C11 | C14 | 118.5° | 119.7° |
| C11 | C12 | H122 | 110.0° | 109.5° |
| C11 | C12 | H121 | 110.0° | 109.5° |
| C11 | C14 | O15 | 119.5° | 121.1° |
| C11 | C14 | C16 | 120.3° | 117.7° |
| O15 | C14 | C16 | 120.3° | 121.1° |
| C14 | C16 | C17 | 116.0° | 107.3° |
| C14 | C16 | H162 | 107.8° | 110.0° |
| C14 | C16 | H161 | 107.8° | 109.7° |
| C16 | C17 | O18 | 108.4° | 109.6° |
| C16 | C17 | C19 | 116.8° | 108.9° |
| C16 | C17 | H171 | 107.3° | 109.5° |
| C17 | C16 | H162 | 107.8° | 109.9° |
| C17 | C16 | H161 | 107.8° | 109.9° |
| O18 | C17 | C19 | 108.0° | 109.9° |
| O18 | C17 | H171 | 108.9° | 109.6° |
| C17 | O18 | H181 | 109.5° | 114.0° |
| C17 | C19 | C10 | 116.9° | 111.0° |
| C19 | C17 | H171 | 107.3° | 109.5° |
| C17 | C19 | H192 | 107.6° | 109.4° |
| C17 | C19 | H191 | 107.6° | 109.0° |
| C10 | C19 | H192 | 107.5° | 109.1° |
| C10 | C19 | H191 | 107.6° | 109.1° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.4° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.4° |
| H021 | C02 | H022 | 109.5° | 109.5° |
| H032 | C03 | H031 | 109.4° | 109.5° |
| H041 | C04 | H042 | 109.5° | 109.5° |
| H051 | C05 | H052 | 109.5° | 109.4° |
| H082 | C08 | H081 | 109.4° | 109.5° |
| H091 | C09 | H092 | 109.5° | 109.4° |
| H122 | C12 | H121 | 109.5° | 109.5° |
| H162 | C16 | H161 | 109.5° | 110.0° |
| H192 | C19 | H191 | 109.5° | 109.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | H021 | 120.4° | 120.0° |
| C01 | C02 | C03 | H022 | 120.4° | 120.0° |
| C01 | C02 | C03 | C04 | 111.2° | 180.0° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 119.9° |
| C01 | C02 | H021 | H022 | 118.7° | 120.1° |
| C01 | C02 | C03 | H032 | 128.4° | 60.0° |
| C01 | C02 | C03 | H031 | 9.1° | 60.0° |
| C02 | C03 | C04 | H032 | 120.3° | 120.0° |
| C02 | C03 | C04 | H031 | 120.3° | 120.0° |
| C02 | C03 | C04 | C05 | 124.7° | 180.0° |
| C03 | C02 | C01 | H012 | 180.0° | 60.0° |
| C03 | C02 | C01 | H011 | 60.0° | 180.0° |
| C03 | C02 | C01 | H013 | 60.0° | 60.1° |
| C03 | C02 | H021 | H022 | 118.7° | 120.0° |
| C02 | C03 | H032 | H031 | 119.0° | 120.1° |
| C02 | C03 | C04 | H041 | 114.9° | 60.0° |
| C02 | C03 | C04 | H042 | 4.3° | 60.0° |
| C03 | C04 | C05 | H041 | 120.4° | 120.0° |
| C03 | C04 | C05 | H042 | 120.4° | 120.0° |
| C03 | C04 | C05 | C06 | 146.4° | 180.0° |
| C04 | C03 | C02 | H021 | 9.2° | 60.0° |
| C04 | C03 | C02 | H022 | 128.4° | 60.0° |
| C04 | C03 | H032 | H031 | 119.0° | 120.0° |
| C03 | C04 | H041 | H042 | 118.7° | 120.0° |
| C03 | C04 | C05 | H051 | 93.2° | 60.0° |
| C03 | C04 | C05 | H052 | 26.0° | 60.0° |
| C04 | C05 | C06 | H051 | 120.4° | 120.1° |
| C04 | C05 | C06 | H052 | 120.4° | 120.0° |
| C04 | C05 | C06 | C07 | 100.1° | 125.0° |
| C05 | C04 | C03 | H032 | 4.3° | 60.0° |
| C05 | C04 | C03 | H031 | 115.0° | 60.0° |
| C05 | C04 | H041 | H042 | 118.7° | 120.0° |
| C04 | C05 | H051 | H052 | 118.8° | 120.1° |
| C04 | C05 | C06 | H061 | 79.9° | 55.0° |
| C05 | C06 | C07 | H061 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 179.9° | 180.0° |
| C06 | C05 | C04 | H041 | 26.0° | 60.0° |
| C06 | C05 | C04 | H042 | 93.1° | 60.0° |
| C06 | C05 | H051 | H052 | 118.8° | 119.9° |
| C05 | C06 | C07 | H071 | 0.1° | 0.1° |
| C06 | C07 | C08 | H071 | 180.0° | 179.9° |
| C06 | C07 | C08 | C09 | 165.3° | 125.0° |
| C07 | C06 | C05 | H051 | 20.3° | 4.9° |
| C07 | C06 | C05 | H052 | 139.6° | 115.0° |
| C06 | C07 | C08 | H082 | 44.7° | 114.9° |
| C06 | C07 | C08 | H081 | 74.2° | 5.1° |
| C07 | C08 | C09 | H082 | 120.5° | 120.0° |
| C07 | C08 | C09 | H081 | 120.6° | 119.9° |
| C07 | C08 | C09 | C10 | 141.4° | 180.0° |
| C08 | C07 | C06 | H061 | 0.1° | 0.0° |
| C07 | C08 | H082 | H081 | 118.3° | 119.9° |
| C07 | C08 | C09 | H091 | 98.2° | 60.0° |
| C07 | C08 | C09 | H092 | 21.0° | 59.9° |
| C08 | C09 | C10 | H091 | 120.4° | 120.0° |
| C08 | C09 | C10 | H092 | 120.4° | 120.0° |
| C08 | C09 | C10 | C11 | 106.8° | 92.5° |
| C08 | C09 | C10 | C19 | 80.6° | 87.7° |
| C09 | C08 | C07 | H071 | 14.7° | 55.1° |
| C09 | C08 | H082 | H081 | 118.3° | 120.0° |
| C08 | C09 | H091 | H092 | 118.9° | 120.0° |
| C09 | C10 | C11 | C19 | 172.5° | 179.8° |
| C09 | C10 | C11 | C12 | 12.5° | 0.6° |
| C09 | C10 | C11 | C14 | 165.4° | 179.5° |
| C09 | C10 | C19 | C17 | 178.5° | 157.8° |
| C10 | C09 | C08 | H082 | 20.9° | 60.0° |
| C10 | C09 | C08 | H081 | 98.0° | 60.0° |
| C10 | C09 | H091 | H092 | 118.8° | 120.0° |
| C09 | C10 | C19 | H192 | 60.5° | 81.6° |
| C09 | C10 | C19 | H191 | 57.4° | 37.6° |
| C10 | C11 | C12 | O13 | 100.2° | 125.9° |
| C10 | C11 | C12 | C14 | 153.0° | 179.9° |
| C10 | C11 | C14 | O15 | 179.9° | 168.6° |
| C10 | C11 | C14 | C16 | 0.2° | 11.4° |
| C11 | C10 | C19 | C17 | 9.1° | 22.4° |
| C11 | C10 | C09 | H091 | 132.8° | 147.5° |
| C11 | C10 | C09 | H092 | 13.6° | 27.6° |
| C10 | C11 | C12 | H122 | 140.2° | 5.9° |
| C10 | C11 | C12 | H121 | 19.5° | 114.2° |
| C11 | C10 | C19 | H192 | 112.0° | 98.2° |
| C11 | C10 | C19 | H191 | 130.2° | 142.6° |
| O13 | C12 | C11 | H122 | 119.6° | 120.0° |
| O13 | C12 | C11 | H121 | 119.7° | 120.0° |
| O13 | C12 | C11 | C14 | 52.8° | 54.2° |
| O13 | C12 | H122 | H121 | 121.0° | 119.9° |
| C12 | C11 | C14 | O15 | 27.3° | 11.5° |
| C12 | C11 | C14 | C16 | 152.8° | 168.5° |
| C12 | C11 | C10 | C19 | 160.1° | 179.2° |
| C11 | C12 | H122 | H121 | 121.0° | 120.1° |
| C11 | C12 | O13 | H131 | 180.0° | 180.0° |
| C11 | C14 | O15 | C16 | 179.9° | 180.0° |
| C11 | C14 | C16 | C17 | 22.6° | 41.9° |
| C14 | C11 | C10 | C19 | 7.1° | 0.7° |
| C14 | C11 | C12 | H122 | 66.9° | 174.2° |
| C14 | C11 | C12 | H121 | 172.4° | 65.7° |
| C11 | C14 | C16 | H162 | 98.3° | 77.6° |
| C11 | C14 | C16 | H161 | 143.6° | 161.3° |
| O15 | C14 | C16 | C17 | 157.3° | 138.0° |
| O15 | C14 | C16 | H162 | 81.8° | 102.4° |
| O15 | C14 | C16 | H161 | 36.3° | 18.7° |
| C14 | C16 | C17 | H162 | 120.9° | 119.6° |
| C14 | C16 | C17 | H161 | 121.0° | 119.2° |
| C14 | C16 | C17 | O18 | 161.1° | 58.0° |
| C14 | C16 | C17 | C19 | 38.9° | 62.2° |
| C14 | C16 | C17 | H171 | 81.5° | 178.2° |
| C14 | C16 | H162 | H161 | 117.0° | 121.0° |
| C16 | C17 | O18 | C19 | 127.4° | 119.5° |
| C16 | C17 | O18 | H171 | 116.4° | 120.2° |
| C16 | C17 | C19 | H171 | 120.4° | 119.7° |
| C16 | C17 | C19 | C10 | 32.2° | 53.1° |
| C17 | C16 | H162 | H161 | 117.0° | 121.1° |
| C16 | C17 | C19 | H192 | 88.8° | 67.3° |
| C16 | C17 | C19 | H191 | 153.3° | 173.4° |
| C16 | C17 | O18 | H181 | 180.0° | 60.0° |
| O18 | C17 | C19 | H171 | 117.2° | 120.3° |
| O18 | C17 | C19 | C10 | 154.6° | 66.8° |
| O18 | C17 | C16 | H162 | 40.2° | 177.6° |
| O18 | C17 | C16 | H161 | 77.9° | 61.3° |
| O18 | C17 | C19 | H192 | 33.6° | 172.7° |
| O18 | C17 | C19 | H191 | 84.2° | 53.4° |
| C17 | C19 | C10 | H192 | 121.1° | 120.6° |
| C17 | C19 | C10 | H191 | 121.1° | 120.2° |
| C19 | C17 | C16 | H162 | 82.0° | 57.5° |
| C19 | C17 | C16 | H161 | 159.9° | 178.6° |
| C17 | C19 | H192 | H191 | 116.6° | 119.2° |
| C19 | C17 | O18 | H181 | 52.6° | 179.5° |
| C10 | C19 | C17 | H171 | 88.2° | 172.8° |
| C19 | C10 | C09 | H091 | 39.8° | 32.3° |
| C19 | C10 | C09 | H092 | 159.0° | 152.3° |
| C10 | C19 | H192 | H191 | 116.6° | 119.1° |
| H171 | C17 | C16 | H162 | 157.6° | 62.2° |
| H171 | C17 | C16 | H161 | 39.5° | 58.9° |
| H171 | C17 | C19 | H192 | 150.8° | 52.4° |
| H171 | C17 | C19 | H191 | 33.0° | 66.9° |
| H171 | C17 | O18 | H181 | 63.6° | 60.2° |
| H012 | C01 | H011 | H013 | 120.0° | 120.1° |
| H012 | C01 | C02 | H021 | 59.6° | 180.0° |
| H012 | C01 | C02 | H022 | 59.6° | 60.0° |
| H011 | C01 | C02 | H021 | 60.4° | 60.0° |
| H011 | C01 | C02 | H022 | 179.6° | 60.1° |
| H013 | C01 | C02 | H021 | 179.6° | 59.9° |
| H013 | C01 | C02 | H022 | 60.4° | 180.0° |
| H021 | C02 | C03 | H032 | 111.1° | 180.0° |
| H021 | C02 | C03 | H031 | 129.5° | 60.0° |
| H022 | C02 | C03 | H032 | 8.0° | 60.0° |
| H022 | C02 | C03 | H031 | 111.3° | 180.0° |
| H032 | C03 | C04 | H041 | 124.8° | 180.0° |
| H032 | C03 | C04 | H042 | 116.1° | 60.0° |
| H031 | C03 | C04 | H041 | 5.4° | 60.0° |
| H031 | C03 | C04 | H042 | 124.6° | 179.9° |
| H041 | C04 | C05 | H051 | 146.4° | 180.0° |
| H041 | C04 | C05 | H052 | 94.4° | 60.0° |
| H042 | C04 | C05 | H051 | 27.2° | 60.0° |
| H042 | C04 | C05 | H052 | 146.5° | 180.0° |
| H051 | C05 | C06 | H061 | 159.7° | 175.1° |
| H052 | C05 | C06 | H061 | 40.4° | 65.0° |
| H061 | C06 | C07 | H071 | 179.9° | 180.0° |
| H071 | C07 | C08 | H082 | 135.3° | 65.0° |
| H071 | C07 | C08 | H081 | 105.8° | 175.0° |
| H082 | C08 | C09 | H091 | 141.3° | 60.0° |
| H082 | C08 | C09 | H092 | 99.5° | 180.0° |
| H081 | C08 | C09 | H091 | 22.4° | 179.9° |
| H081 | C08 | C09 | H092 | 141.6° | 60.0° |
| H122 | C12 | O13 | H131 | 60.3° | 60.0° |
| H121 | C12 | O13 | H131 | 60.3° | 60.0° |
