HDO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C03 | sing | 1.53Å | 1.52Å | |
| C02 | O01 | sing | 1.43Å | 1.42Å | |
| C03 | C04 | sing | 1.53Å | 1.50Å | |
| C04 | C05 | sing | 1.51Å | 1.45Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| O02 | C05 | doub | 1.21Å | 1.19Å | |
| C05 | C07 | sing | 1.51Å | 1.52Å | |
| C13 | C12 | sing | 1.53Å | 1.54Å | |
| C07 | C08 | sing | 1.53Å | 1.48Å | |
| C12 | C11 | sing | 1.53Å | 1.54Å | |
| C11 | C10 | sing | 1.53Å | 1.54Å | |
| C08 | C09 | sing | 1.53Å | 1.52Å | |
| C09 | C10 | sing | 1.53Å | 1.55Å | |
| 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 | |
| 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 | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| O01 | H011 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C03 | C02 | O01 | 108.8° | 109.5° |
| C02 | C03 | C04 | 103.3° | 109.5° |
| C03 | C02 | H021 | 109.7° | 109.5° |
| C03 | C02 | H022 | 109.6° | 109.5° |
| C02 | C03 | H031 | 111.0° | 109.5° |
| C02 | C03 | H032 | 111.0° | 109.5° |
| O01 | C02 | H021 | 109.6° | 109.5° |
| O01 | C02 | H022 | 109.7° | 109.5° |
| C02 | O01 | H011 | 109.5° | 114.0° |
| C03 | C04 | C05 | 115.0° | 109.4° |
| C04 | C03 | H031 | 111.0° | 109.5° |
| C04 | C03 | H032 | 111.0° | 109.5° |
| C03 | C04 | H042 | 108.1° | 109.5° |
| C03 | C04 | H041 | 108.1° | 109.5° |
| C04 | C05 | O02 | 123.1° | 120.0° |
| C04 | C05 | C07 | 109.3° | 120.0° |
| C05 | C04 | H042 | 108.1° | 109.5° |
| C05 | C04 | H041 | 108.1° | 109.5° |
| C14 | C13 | C12 | 114.8° | 109.5° |
| C14 | C13 | H131 | 108.1° | 109.5° |
| C14 | C13 | H132 | 108.2° | 109.5° |
| C13 | C14 | H142 | 109.5° | 109.5° |
| C13 | C14 | H14 | 109.5° | 109.5° |
| C13 | C14 | H141 | 109.4° | 109.5° |
| O02 | C05 | C07 | 127.4° | 120.0° |
| C05 | C07 | C08 | 107.9° | 109.5° |
| C05 | C07 | H071 | 109.8° | 109.5° |
| C05 | C07 | H072 | 109.9° | 109.5° |
| C13 | C12 | C11 | 113.2° | 109.5° |
| C13 | C12 | H121 | 108.5° | 109.5° |
| C13 | C12 | H122 | 108.6° | 109.5° |
| C12 | C13 | H131 | 108.1° | 109.5° |
| C12 | C13 | H132 | 108.1° | 109.5° |
| C07 | C08 | C09 | 112.0° | 109.5° |
| C08 | C07 | H071 | 109.8° | 109.5° |
| C08 | C07 | H072 | 109.8° | 109.5° |
| C07 | C08 | H082 | 108.9° | 109.4° |
| C07 | C08 | H081 | 108.9° | 109.4° |
| C12 | C11 | C10 | 122.2° | 109.5° |
| C12 | C11 | H111 | 106.2° | 109.5° |
| C12 | C11 | H112 | 106.2° | 109.5° |
| C11 | C12 | H121 | 108.5° | 109.4° |
| C11 | C12 | H122 | 108.5° | 109.4° |
| C11 | C10 | C09 | 111.2° | 109.5° |
| C11 | C10 | H102 | 109.0° | 109.5° |
| C11 | C10 | H101 | 109.0° | 109.5° |
| C10 | C11 | H111 | 106.2° | 109.5° |
| C10 | C11 | H112 | 106.2° | 109.5° |
| C08 | C09 | C10 | 109.7° | 109.5° |
| C09 | C08 | H082 | 108.9° | 109.5° |
| C09 | C08 | H081 | 108.9° | 109.5° |
| C08 | C09 | H092 | 109.4° | 109.5° |
| C08 | C09 | H091 | 109.4° | 109.5° |
| C10 | C09 | H092 | 109.4° | 109.5° |
| C10 | C09 | H091 | 109.4° | 109.5° |
| C09 | C10 | H102 | 109.1° | 109.4° |
| C09 | C10 | H101 | 109.1° | 109.4° |
| H021 | C02 | H022 | 109.5° | 109.4° |
| H031 | C03 | H032 | 109.5° | 109.4° |
| H042 | C04 | H041 | 109.5° | 109.5° |
| H071 | C07 | H072 | 109.5° | 109.5° |
| H082 | C08 | H081 | 109.4° | 109.5° |
| H092 | C09 | H091 | 109.5° | 109.5° |
| H102 | C10 | H101 | 109.4° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H121 | C12 | H122 | 109.5° | 109.5° |
| H131 | C13 | H132 | 109.5° | 109.5° |
| H142 | C14 | H14 | 109.4° | 109.4° |
| H142 | C14 | H141 | 109.5° | 109.5° |
| H14 | C14 | H141 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C03 | C02 | O01 | H021 | 119.9° | 120.0° |
| C03 | C02 | O01 | H022 | 119.9° | 120.0° |
| C02 | C03 | C04 | H031 | 119.0° | 120.0° |
| C02 | C03 | C04 | H032 | 119.0° | 120.0° |
| C02 | C03 | C04 | C05 | 174.6° | 180.0° |
| C03 | C02 | H021 | H022 | 120.3° | 120.0° |
| C02 | C03 | H031 | H032 | 122.8° | 120.0° |
| C02 | C03 | C04 | H042 | 64.6° | 60.0° |
| C02 | C03 | C04 | H041 | 53.8° | 60.0° |
| C03 | C02 | O01 | H011 | 180.0° | 180.0° |
| O01 | C02 | C03 | C04 | 66.6° | 180.0° |
| O01 | C02 | H021 | H022 | 120.3° | 120.0° |
| O01 | C02 | C03 | H031 | 174.4° | 60.0° |
| O01 | C02 | C03 | H032 | 52.4° | 60.0° |
| C03 | C04 | C05 | H042 | 120.8° | 120.0° |
| C03 | C04 | C05 | H041 | 120.8° | 120.0° |
| C03 | C04 | C05 | O02 | 8.8° | 0.0° |
| C03 | C04 | C05 | C07 | 175.8° | 180.0° |
| C04 | C03 | C02 | H021 | 173.5° | 60.0° |
| C04 | C03 | C02 | H022 | 53.3° | 60.0° |
| C04 | C03 | H031 | H032 | 122.8° | 120.0° |
| C03 | C04 | H042 | H041 | 117.5° | 120.0° |
| C04 | C05 | O02 | C07 | 174.5° | 180.0° |
| C04 | C05 | C07 | C08 | 160.7° | 180.0° |
| C05 | C04 | C03 | H031 | 55.6° | 60.0° |
| C05 | C04 | C03 | H032 | 66.4° | 60.0° |
| C05 | C04 | H042 | H041 | 117.5° | 120.0° |
| C04 | C05 | C07 | H071 | 79.5° | 60.0° |
| C04 | C05 | C07 | H072 | 41.0° | 60.0° |
| C14 | C13 | C12 | H131 | 120.8° | 120.0° |
| C14 | C13 | C12 | H132 | 120.8° | 120.0° |
| C14 | C13 | C12 | C11 | 112.1° | 180.0° |
| C14 | C13 | C12 | H121 | 127.4° | 60.0° |
| C14 | C13 | C12 | H122 | 8.4° | 60.0° |
| C14 | C13 | H131 | H132 | 117.6° | 120.0° |
| C13 | C14 | H142 | H14 | 120.0° | 120.0° |
| C13 | C14 | H142 | H141 | 120.0° | 120.0° |
| C13 | C14 | H14 | H141 | 120.0° | 120.0° |
| O02 | C05 | C07 | C08 | 24.2° | 0.0° |
| O02 | C05 | C04 | H042 | 112.0° | 120.0° |
| O02 | C05 | C04 | H041 | 129.6° | 120.0° |
| O02 | C05 | C07 | H071 | 95.6° | 120.0° |
| O02 | C05 | C07 | H072 | 143.9° | 120.0° |
| C05 | C07 | C08 | H071 | 119.7° | 120.0° |
| C05 | C07 | C08 | H072 | 119.8° | 120.0° |
| C05 | C07 | C08 | C09 | 178.8° | 180.0° |
| C07 | C05 | C04 | H042 | 63.4° | 60.0° |
| C07 | C05 | C04 | H041 | 55.0° | 60.0° |
| C05 | C07 | H071 | H072 | 120.7° | 120.0° |
| C05 | C07 | C08 | H082 | 60.8° | 60.0° |
| C05 | C07 | C08 | H081 | 58.4° | 60.0° |
| C13 | C12 | C11 | H121 | 120.5° | 120.0° |
| C13 | C12 | C11 | H122 | 120.6° | 120.0° |
| C13 | C12 | C11 | C10 | 113.8° | 180.0° |
| C13 | C12 | C11 | H111 | 124.4° | 60.0° |
| C13 | C12 | C11 | H112 | 8.0° | 60.0° |
| C13 | C12 | H121 | H122 | 118.3° | 120.1° |
| C12 | C13 | H131 | H132 | 117.6° | 120.0° |
| C12 | C13 | C14 | H142 | 180.0° | 60.0° |
| C12 | C13 | C14 | H14 | 60.0° | 60.0° |
| C12 | C13 | C14 | H141 | 60.0° | 180.0° |
| C07 | C08 | C09 | H082 | 120.4° | 120.0° |
| C07 | C08 | C09 | H081 | 120.4° | 120.0° |
| C07 | C08 | C09 | C10 | 160.0° | 180.0° |
| C08 | C07 | H071 | H072 | 120.7° | 120.0° |
| C07 | C08 | H082 | H081 | 118.9° | 119.9° |
| C07 | C08 | C09 | H092 | 79.9° | 60.0° |
| C07 | C08 | C09 | H091 | 40.0° | 60.0° |
| C12 | C11 | C10 | H111 | 121.8° | 120.0° |
| C12 | C11 | C10 | H112 | 121.8° | 120.0° |
| C12 | C11 | C10 | C09 | 167.1° | 180.0° |
| C12 | C11 | C10 | H102 | 46.9° | 60.0° |
| C12 | C11 | C10 | H101 | 72.6° | 60.0° |
| C12 | C11 | H111 | H112 | 114.3° | 120.0° |
| C11 | C12 | H121 | H122 | 118.3° | 119.9° |
| C11 | C12 | C13 | H131 | 8.6° | 60.0° |
| C11 | C12 | C13 | H132 | 127.1° | 60.0° |
| C11 | C10 | C09 | C08 | 48.7° | 180.0° |
| C11 | C10 | C09 | H102 | 120.3° | 120.0° |
| C11 | C10 | C09 | H101 | 120.3° | 120.0° |
| C11 | C10 | C09 | H092 | 168.7° | 60.0° |
| C11 | C10 | C09 | H091 | 71.4° | 60.0° |
| C11 | C10 | H102 | H101 | 119.2° | 120.1° |
| C10 | C11 | H111 | H112 | 114.2° | 120.0° |
| C10 | C11 | C12 | H121 | 6.7° | 60.0° |
| C10 | C11 | C12 | H122 | 125.6° | 60.0° |
| C08 | C09 | C10 | H092 | 120.0° | 120.0° |
| C08 | C09 | C10 | H091 | 120.1° | 120.0° |
| C09 | C08 | C07 | H071 | 59.1° | 60.0° |
| C09 | C08 | C07 | H072 | 61.4° | 60.0° |
| C09 | C08 | H082 | H081 | 118.9° | 120.1° |
| C08 | C09 | H092 | H091 | 119.9° | 120.0° |
| C08 | C09 | C10 | H102 | 168.9° | 60.0° |
| C08 | C09 | C10 | H101 | 71.6° | 60.0° |
| C10 | C09 | C08 | H082 | 39.6° | 60.0° |
| C10 | C09 | C08 | H081 | 79.6° | 60.0° |
| C10 | C09 | H092 | H091 | 119.9° | 120.0° |
| C09 | C10 | H102 | H101 | 119.2° | 119.9° |
| C09 | C10 | C11 | H111 | 71.1° | 60.0° |
| C09 | C10 | C11 | H112 | 45.4° | 60.0° |
| H021 | C02 | C03 | H031 | 54.5° | 60.1° |
| H021 | C02 | C03 | H032 | 67.5° | 180.0° |
| H021 | C02 | O01 | H011 | 60.1° | 60.0° |
| H022 | C02 | C03 | H031 | 65.7° | 180.0° |
| H022 | C02 | C03 | H032 | 172.3° | 60.1° |
| H022 | C02 | O01 | H011 | 60.1° | 60.0° |
| H031 | C03 | C04 | H042 | 176.4° | 180.0° |
| H031 | C03 | C04 | H041 | 65.2° | 60.0° |
| H032 | C03 | C04 | H042 | 54.4° | 60.0° |
| H032 | C03 | C04 | H041 | 172.8° | 180.0° |
| H071 | C07 | C08 | H082 | 179.4° | 180.0° |
| H071 | C07 | C08 | H081 | 61.3° | 60.0° |
| H072 | C07 | C08 | H082 | 59.0° | 60.0° |
| H072 | C07 | C08 | H081 | 178.2° | 180.0° |
| H082 | C08 | C09 | H092 | 159.7° | 180.0° |
| H082 | C08 | C09 | H091 | 80.4° | 60.0° |
| H081 | C08 | C09 | H092 | 40.4° | 60.0° |
| H081 | C08 | C09 | H091 | 160.4° | 180.0° |
| H092 | C09 | C10 | H102 | 71.0° | 180.0° |
| H092 | C09 | C10 | H101 | 48.4° | 60.0° |
| H091 | C09 | C10 | H102 | 48.9° | 60.0° |
| H091 | C09 | C10 | H101 | 168.4° | 180.0° |
| H102 | C10 | C11 | H111 | 168.6° | 180.0° |
| H102 | C10 | C11 | H112 | 74.9° | 60.0° |
| H101 | C10 | C11 | H111 | 49.2° | 60.0° |
| H101 | C10 | C11 | H112 | 165.6° | 180.0° |
| H111 | C11 | C12 | H121 | 115.0° | 180.0° |
| H111 | C11 | C12 | H122 | 3.8° | 60.0° |
| H112 | C11 | C12 | H121 | 128.5° | 60.0° |
| H112 | C11 | C12 | H122 | 112.6° | 180.0° |
| H121 | C12 | C13 | H131 | 111.9° | 180.0° |
| H121 | C12 | C13 | H132 | 6.6° | 60.0° |
| H122 | C12 | C13 | H131 | 129.2° | 60.0° |
| H122 | C12 | C13 | H132 | 112.3° | 180.0° |
| H131 | C13 | C14 | H142 | 59.2° | 180.0° |
| H131 | C13 | C14 | H14 | 60.8° | 60.0° |
| H131 | C13 | C14 | H141 | 179.2° | 60.0° |
| H132 | C13 | C14 | H142 | 59.3° | 60.0° |
| H132 | C13 | C14 | H14 | 179.2° | 180.0° |
| H132 | C13 | C14 | H141 | 60.8° | 60.0° |
| H142 | C14 | H14 | H141 | 120.0° | 120.0° |
