QLB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O04 | C18 | sing | 1.43Å | 1.40Å | |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| C17 | O03 | sing | 1.43Å | 1.40Å | |
| O03 | C16 | sing | 1.43Å | 1.45Å | |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| C12 | C10 | sing | 1.53Å | 1.54Å | |
| C10 | C08 | sing | 1.53Å | 1.50Å | |
| C15 | O02 | sing | 1.43Å | 1.47Å | |
| C08 | C06 | sing | 1.53Å | 1.53Å | |
| O02 | C14 | sing | 1.43Å | 1.45Å | |
| C06 | C05 | sing | 1.53Å | 1.55Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C05 | C07 | sing | 1.53Å | 1.52Å | |
| C07 | C09 | sing | 1.53Å | 1.53Å | |
| C13 | O01 | sing | 1.43Å | 1.45Å | |
| C11 | O01 | sing | 1.43Å | 1.41Å | |
| C11 | C09 | sing | 1.53Å | 1.57Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| O04 | H041 | sing | 0.97Å | 0.95Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C12 | H123 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O04 | C18 | C17 | 109.3° | 109.5° |
| C18 | O04 | H041 | 109.5° | 114.0° |
| O04 | C18 | H182 | 109.5° | 109.5° |
| O04 | C18 | H181 | 109.5° | 109.4° |
| C18 | C17 | O03 | 114.2° | 109.5° |
| C18 | C17 | H171 | 108.3° | 109.5° |
| C18 | C17 | H172 | 108.2° | 109.5° |
| C17 | C18 | H182 | 109.5° | 109.5° |
| C17 | C18 | H181 | 109.5° | 109.5° |
| C17 | O03 | C16 | 110.0° | 114.0° |
| O03 | C17 | H171 | 108.3° | 109.5° |
| O03 | C17 | H172 | 108.3° | 109.5° |
| O03 | C16 | C15 | 113.0° | 109.5° |
| O03 | C16 | H162 | 108.6° | 109.4° |
| O03 | C16 | H161 | 108.6° | 109.5° |
| C16 | C15 | O02 | 109.4° | 109.5° |
| C16 | C15 | H152 | 109.5° | 109.4° |
| C16 | C15 | H151 | 109.5° | 109.5° |
| C15 | C16 | H162 | 108.6° | 109.5° |
| C15 | C16 | H161 | 108.6° | 109.5° |
| C12 | C10 | C08 | 110.9° | 109.5° |
| C12 | C10 | H102 | 109.1° | 109.5° |
| C12 | C10 | H101 | 109.1° | 109.5° |
| C10 | C12 | H123 | 109.5° | 109.5° |
| C10 | C12 | H122 | 109.5° | 109.5° |
| C10 | C12 | H121 | 109.5° | 109.4° |
| C10 | C08 | C06 | 106.7° | 109.5° |
| C08 | C10 | H102 | 109.1° | 109.4° |
| C08 | C10 | H101 | 109.1° | 109.5° |
| C10 | C08 | H081 | 110.2° | 109.5° |
| C10 | C08 | H082 | 110.2° | 109.4° |
| C15 | O02 | C14 | 115.0° | 114.0° |
| O02 | C15 | H152 | 109.5° | 109.4° |
| O02 | C15 | H151 | 109.5° | 109.5° |
| C08 | C06 | C05 | 110.6° | 109.5° |
| C08 | C06 | H062 | 109.2° | 109.4° |
| C08 | C06 | H061 | 109.2° | 109.5° |
| C06 | C08 | H081 | 110.1° | 109.5° |
| C06 | C08 | H082 | 110.1° | 109.5° |
| O02 | C14 | C13 | 111.2° | 109.5° |
| O02 | C14 | H142 | 109.0° | 109.5° |
| O02 | C14 | H141 | 109.0° | 109.4° |
| C06 | C05 | C07 | 109.0° | 109.5° |
| C06 | C05 | H051 | 109.6° | 109.5° |
| C06 | C05 | H052 | 109.6° | 109.5° |
| C05 | C06 | H062 | 109.2° | 109.5° |
| C05 | C06 | H061 | 109.2° | 109.5° |
| C14 | C13 | O01 | 109.7° | 109.5° |
| C14 | C13 | H131 | 109.4° | 109.5° |
| C14 | C13 | H132 | 109.4° | 109.5° |
| C13 | C14 | H142 | 109.0° | 109.4° |
| C13 | C14 | H141 | 109.0° | 109.5° |
| C05 | C07 | C09 | 110.6° | 109.5° |
| C07 | C05 | H051 | 109.6° | 109.5° |
| C07 | C05 | H052 | 109.6° | 109.5° |
| C05 | C07 | H072 | 109.2° | 109.4° |
| C05 | C07 | H071 | 109.2° | 109.4° |
| C07 | C09 | C11 | 110.5° | 109.5° |
| C09 | C07 | H072 | 109.2° | 109.5° |
| C09 | C07 | H071 | 109.2° | 109.5° |
| C07 | C09 | H091 | 109.2° | 109.5° |
| C07 | C09 | H092 | 109.2° | 109.5° |
| C13 | O01 | C11 | 116.7° | 114.0° |
| O01 | C13 | H131 | 109.4° | 109.4° |
| O01 | C13 | H132 | 109.4° | 109.5° |
| O01 | C11 | C09 | 110.7° | 109.5° |
| O01 | C11 | H112 | 109.1° | 109.5° |
| O01 | C11 | H111 | 109.2° | 109.4° |
| C11 | C09 | H091 | 109.2° | 109.4° |
| C11 | C09 | H092 | 109.2° | 109.5° |
| C09 | C11 | H112 | 109.2° | 109.5° |
| C09 | C11 | H111 | 109.2° | 109.4° |
| H102 | C10 | H101 | 109.5° | 109.4° |
| H131 | C13 | H132 | 109.5° | 109.5° |
| H152 | C15 | H151 | 109.5° | 109.5° |
| H171 | C17 | H172 | 109.5° | 109.5° |
| H051 | C05 | H052 | 109.5° | 109.4° |
| H062 | C06 | H061 | 109.5° | 109.4° |
| H072 | C07 | H071 | 109.5° | 109.5° |
| H081 | C08 | H082 | 109.5° | 109.5° |
| H091 | C09 | H092 | 109.5° | 109.5° |
| H112 | C11 | H111 | 109.5° | 109.5° |
| H123 | C12 | H122 | 109.4° | 109.4° |
| H123 | C12 | H121 | 109.5° | 109.5° |
| H122 | C12 | H121 | 109.5° | 109.5° |
| H142 | C14 | H141 | 109.5° | 109.5° |
| H162 | C16 | H161 | 109.5° | 109.5° |
| H182 | C18 | H181 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O04 | C18 | C17 | H182 | 120.0° | 120.0° |
| O04 | C18 | C17 | H181 | 120.0° | 120.0° |
| O04 | C18 | C17 | O03 | 80.8° | 65.0° |
| O04 | C18 | C17 | H171 | 39.9° | 55.0° |
| O04 | C18 | C17 | H172 | 158.5° | 175.0° |
| O04 | C18 | H182 | H181 | 120.1° | 120.0° |
| C18 | C17 | O03 | H171 | 120.7° | 120.0° |
| C18 | C17 | O03 | H172 | 120.7° | 120.0° |
| C18 | C17 | O03 | C16 | 174.0° | 180.0° |
| C18 | C17 | H171 | H172 | 117.8° | 120.0° |
| C17 | C18 | O04 | H041 | 180.0° | 180.0° |
| C17 | C18 | H182 | H181 | 120.1° | 120.0° |
| C17 | O03 | C16 | C15 | 165.3° | 180.0° |
| O03 | C17 | H171 | H172 | 117.9° | 120.0° |
| C17 | O03 | C16 | H162 | 44.8° | 60.0° |
| C17 | O03 | C16 | H161 | 74.1° | 60.0° |
| O03 | C17 | C18 | H182 | 159.2° | 175.0° |
| O03 | C17 | C18 | H181 | 39.2° | 54.9° |
| O03 | C16 | C15 | H162 | 120.5° | 120.0° |
| O03 | C16 | C15 | H161 | 120.5° | 120.0° |
| O03 | C16 | C15 | O02 | 173.0° | 65.0° |
| O03 | C16 | C15 | H152 | 53.0° | 55.0° |
| O03 | C16 | C15 | H151 | 67.0° | 175.0° |
| C16 | O03 | C17 | H171 | 65.3° | 60.0° |
| C16 | O03 | C17 | H172 | 53.3° | 60.0° |
| O03 | C16 | H162 | H161 | 118.4° | 120.0° |
| C16 | C15 | O02 | H152 | 120.0° | 120.0° |
| C16 | C15 | O02 | H151 | 120.0° | 120.0° |
| C16 | C15 | O02 | C14 | 167.0° | 180.0° |
| C16 | C15 | H152 | H151 | 120.1° | 120.0° |
| C15 | C16 | H162 | H161 | 118.4° | 120.0° |
| C12 | C10 | C08 | H102 | 120.2° | 120.0° |
| C12 | C10 | C08 | H101 | 120.2° | 120.1° |
| C12 | C10 | C08 | C06 | 172.8° | 180.0° |
| C12 | C10 | H102 | H101 | 119.4° | 120.0° |
| C12 | C10 | C08 | H081 | 67.6° | 59.9° |
| C12 | C10 | C08 | H082 | 53.3° | 60.0° |
| C10 | C12 | H123 | H122 | 120.0° | 120.0° |
| C10 | C12 | H123 | H121 | 120.0° | 120.0° |
| C10 | C12 | H122 | H121 | 120.0° | 120.0° |
| C10 | C08 | C06 | H081 | 119.6° | 120.0° |
| C10 | C08 | C06 | H082 | 119.6° | 119.9° |
| C10 | C08 | C06 | C05 | 166.0° | 180.0° |
| C08 | C10 | H102 | H101 | 119.3° | 120.0° |
| C10 | C08 | C06 | H062 | 73.9° | 60.0° |
| C10 | C08 | C06 | H061 | 45.8° | 59.9° |
| C10 | C08 | H081 | H082 | 121.3° | 119.9° |
| C08 | C10 | C12 | H123 | 180.0° | 60.0° |
| C08 | C10 | C12 | H122 | 60.0° | 180.0° |
| C08 | C10 | C12 | H121 | 60.0° | 60.0° |
| C15 | O02 | C14 | C13 | 169.5° | 180.0° |
| O02 | C15 | H152 | H151 | 120.0° | 120.0° |
| C15 | O02 | C14 | H142 | 70.2° | 60.0° |
| C15 | O02 | C14 | H141 | 49.2° | 60.0° |
| O02 | C15 | C16 | H162 | 66.5° | 175.0° |
| O02 | C15 | C16 | H161 | 52.5° | 55.0° |
| C08 | C06 | C05 | H062 | 120.2° | 120.0° |
| C08 | C06 | C05 | H061 | 120.2° | 120.0° |
| C08 | C06 | C05 | C07 | 172.4° | 180.0° |
| C06 | C08 | C10 | H102 | 52.6° | 60.0° |
| C06 | C08 | C10 | H101 | 67.0° | 59.9° |
| C08 | C06 | C05 | H051 | 52.4° | 60.0° |
| C08 | C06 | C05 | H052 | 67.7° | 60.0° |
| C08 | C06 | H062 | H061 | 119.5° | 119.9° |
| C06 | C08 | H081 | H082 | 121.2° | 120.0° |
| O02 | C14 | C13 | H142 | 120.2° | 120.0° |
| O02 | C14 | C13 | H141 | 120.2° | 119.9° |
| O02 | C14 | C13 | O01 | 178.4° | 65.0° |
| O02 | C14 | C13 | H131 | 61.6° | 55.0° |
| O02 | C14 | C13 | H132 | 58.4° | 175.0° |
| C14 | O02 | C15 | H152 | 72.9° | 60.0° |
| C14 | O02 | C15 | H151 | 47.0° | 60.0° |
| O02 | C14 | H142 | H141 | 119.2° | 120.0° |
| C06 | C05 | C07 | H051 | 119.9° | 120.0° |
| C06 | C05 | C07 | H052 | 119.9° | 120.0° |
| C06 | C05 | C07 | C09 | 67.0° | 180.0° |
| C06 | C05 | H051 | H052 | 120.2° | 120.0° |
| C05 | C06 | H062 | H061 | 119.5° | 120.0° |
| C06 | C05 | C07 | H072 | 53.2° | 60.0° |
| C06 | C05 | C07 | H071 | 172.8° | 60.0° |
| C05 | C06 | C08 | H081 | 46.4° | 60.0° |
| C05 | C06 | C08 | H082 | 74.4° | 60.1° |
| C14 | C13 | O01 | H131 | 120.0° | 120.0° |
| C14 | C13 | O01 | H132 | 120.0° | 120.0° |
| C14 | C13 | O01 | C11 | 86.6° | 180.0° |
| C14 | C13 | H131 | H132 | 119.9° | 120.0° |
| C13 | C14 | H142 | H141 | 119.2° | 120.0° |
| C05 | C07 | C09 | H072 | 120.2° | 120.0° |
| C05 | C07 | C09 | H071 | 120.2° | 120.0° |
| C05 | C07 | C09 | C11 | 123.0° | 180.0° |
| C07 | C05 | H051 | H052 | 120.2° | 120.0° |
| C07 | C05 | C06 | H062 | 67.5° | 60.0° |
| C07 | C05 | C06 | H061 | 52.2° | 60.0° |
| C05 | C07 | H072 | H071 | 119.5° | 120.0° |
| C05 | C07 | C09 | H091 | 116.8° | 60.0° |
| C05 | C07 | C09 | H092 | 2.9° | 60.0° |
| C07 | C09 | C11 | O01 | 141.7° | 180.0° |
| C07 | C09 | C11 | H091 | 120.2° | 120.0° |
| C07 | C09 | C11 | H092 | 120.1° | 120.0° |
| C09 | C07 | C05 | H051 | 173.1° | 60.0° |
| C09 | C07 | C05 | H052 | 52.9° | 60.0° |
| C09 | C07 | H072 | H071 | 119.5° | 120.1° |
| C07 | C09 | H091 | H092 | 119.5° | 120.0° |
| C07 | C09 | C11 | H112 | 98.2° | 60.0° |
| C07 | C09 | C11 | H111 | 21.5° | 60.0° |
| C13 | O01 | C11 | C09 | 118.5° | 180.0° |
| O01 | C13 | H131 | H132 | 119.9° | 120.0° |
| C13 | O01 | C11 | H112 | 121.4° | 59.9° |
| C13 | O01 | C11 | H111 | 1.7° | 60.1° |
| O01 | C13 | C14 | H142 | 58.1° | 175.1° |
| O01 | C13 | C14 | H141 | 61.4° | 55.0° |
| O01 | C11 | C09 | H112 | 120.2° | 120.1° |
| O01 | C11 | C09 | H111 | 120.2° | 119.9° |
| C11 | O01 | C13 | H131 | 33.4° | 60.0° |
| C11 | O01 | C13 | H132 | 153.4° | 60.0° |
| O01 | C11 | C09 | H091 | 98.2° | 60.1° |
| O01 | C11 | C09 | H092 | 21.5° | 59.9° |
| O01 | C11 | H112 | H111 | 119.4° | 120.0° |
| C11 | C09 | C07 | H072 | 2.9° | 60.0° |
| C11 | C09 | C07 | H071 | 116.8° | 60.0° |
| C11 | C09 | H091 | H092 | 119.5° | 120.0° |
| C09 | C11 | H112 | H111 | 119.5° | 120.0° |
| H102 | C10 | C08 | H081 | 172.1° | 60.1° |
| H102 | C10 | C08 | H082 | 67.0° | 180.0° |
| H102 | C10 | C12 | H123 | 59.8° | 60.0° |
| H102 | C10 | C12 | H122 | 60.2° | 60.0° |
| H102 | C10 | C12 | H121 | 179.8° | 180.0° |
| H101 | C10 | C08 | H081 | 52.6° | NaN° |
| H101 | C10 | C08 | H082 | 173.5° | 60.0° |
| H101 | C10 | C12 | H123 | 59.8° | 180.0° |
| H101 | C10 | C12 | H122 | 179.8° | 60.0° |
| H101 | C10 | C12 | H121 | 60.2° | 60.0° |
| H131 | C13 | C14 | H142 | 178.2° | 65.0° |
| H131 | C13 | C14 | H141 | 58.7° | 174.9° |
| H132 | C13 | C14 | H142 | 61.9° | 55.1° |
| H132 | C13 | C14 | H141 | 178.6° | 65.0° |
| H152 | C15 | C16 | H162 | 173.5° | 65.0° |
| H152 | C15 | C16 | H161 | 67.5° | 175.0° |
| H151 | C15 | C16 | H162 | 53.5° | 55.0° |
| H151 | C15 | C16 | H161 | 172.5° | 65.0° |
| H171 | C17 | C18 | H182 | 80.1° | 65.0° |
| H171 | C17 | C18 | H181 | 159.9° | 175.0° |
| H172 | C17 | C18 | H182 | 38.5° | 55.0° |
| H172 | C17 | C18 | H181 | 81.5° | 65.0° |
| H041 | O04 | C18 | H182 | 60.0° | 60.0° |
| H041 | O04 | C18 | H181 | 60.0° | 60.0° |
| H051 | C05 | C06 | H062 | 172.6° | 60.0° |
| H051 | C05 | C06 | H061 | 67.7° | 180.0° |
| H051 | C05 | C07 | H072 | 66.8° | 180.0° |
| H051 | C05 | C07 | H071 | 52.9° | 60.0° |
| H052 | C05 | C06 | H062 | 52.5° | 180.0° |
| H052 | C05 | C06 | H061 | 172.1° | 60.1° |
| H052 | C05 | C07 | H072 | 173.1° | 60.0° |
| H052 | C05 | C07 | H071 | 67.3° | 180.0° |
| H062 | C06 | C08 | H081 | 166.6° | 60.0° |
| H062 | C06 | C08 | H082 | 45.7° | 179.9° |
| H061 | C06 | C08 | H081 | 73.8° | 180.0° |
| H061 | C06 | C08 | H082 | 165.4° | 60.0° |
| H072 | C07 | C09 | H091 | 123.0° | 180.0° |
| H072 | C07 | C09 | H092 | 117.3° | 60.0° |
| H071 | C07 | C09 | H091 | 3.4° | 59.9° |
| H071 | C07 | C09 | H092 | 123.0° | 180.0° |
| H091 | C09 | C11 | H112 | 22.0° | 60.0° |
| H091 | C09 | C11 | H111 | 141.7° | 180.0° |
| H092 | C09 | C11 | H112 | 141.7° | 180.0° |
| H092 | C09 | C11 | H111 | 98.6° | 60.0° |
| H123 | C12 | H122 | H121 | 120.0° | 120.0° |
