A1LWL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C13 | sing | 1.53Å | 0.00Å | |
| C12 | C05 | sing | 1.53Å | 0.00Å | |
| C11 | C13 | sing | 1.53Å | 0.00Å | |
| C11 | C04 | sing | 1.53Å | 0.00Å | |
| C04 | O01 | sing | 1.43Å | 0.00Å | |
| C04 | C03 | sing | 1.53Å | 0.00Å | |
| C05 | C03 | sing | 1.53Å | 0.00Å | |
| C03 | N02 | sing | 1.47Å | 0.00Å | |
| C07 | N02 | sing | 1.47Å | 0.00Å | |
| C07 | C10 | sing | 1.53Å | 0.00Å | |
| N02 | C06 | sing | 1.47Å | 0.00Å | |
| C10 | C08 | sing | 1.53Å | 0.00Å | |
| C06 | C09 | sing | 1.53Å | 0.00Å | |
| C08 | C09 | sing | 1.53Å | 0.00Å | |
| C08 | C14 | sing | 1.51Å | 0.00Å | |
| C15 | C14 | doub | 1.38Å | 0.00Å | Aromatic |
| C15 | C17 | sing | 1.38Å | 0.00Å | Aromatic |
| C14 | C16 | sing | 1.38Å | 0.00Å | Aromatic |
| C17 | C19 | doub | 1.38Å | 0.00Å | Aromatic |
| C16 | C18 | doub | 1.38Å | 0.00Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 0.00Å | Aromatic |
| C11 | H112 | sing | 1.09Å | 0.00Å | |
| C11 | H111 | sing | 1.09Å | 0.00Å | |
| C15 | H151 | sing | 1.08Å | 0.00Å | |
| C13 | H131 | sing | 1.09Å | 0.00Å | |
| C13 | H132 | sing | 1.09Å | 0.00Å | |
| C12 | H122 | sing | 1.09Å | 0.00Å | |
| C12 | H121 | sing | 1.09Å | 0.00Å | |
| C18 | H181 | sing | 1.08Å | 0.00Å | |
| C19 | H191 | sing | 1.08Å | 0.00Å | |
| C16 | H161 | sing | 1.08Å | 0.00Å | |
| C17 | H171 | sing | 1.08Å | 0.00Å | |
| O01 | H011 | sing | 0.97Å | 0.00Å | |
| C03 | H031 | sing | 1.09Å | 0.00Å | |
| C04 | H041 | sing | 1.09Å | 0.00Å | |
| C05 | H051 | sing | 1.09Å | 0.00Å | |
| C05 | H052 | sing | 1.09Å | 0.00Å | |
| C06 | H061 | sing | 1.09Å | 0.00Å | |
| C06 | H062 | sing | 1.09Å | 0.00Å | |
| C07 | H072 | sing | 1.09Å | 0.00Å | |
| C07 | H071 | sing | 1.09Å | 0.00Å | |
| C08 | H081 | sing | 1.09Å | 0.00Å | |
| C09 | H091 | sing | 1.09Å | 0.00Å | |
| C09 | H092 | sing | 1.09Å | 0.00Å | |
| C10 | H102 | sing | 1.09Å | 0.00Å | |
| C10 | H101 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | C05 | 90.0° | 109.5° |
| C12 | C13 | C11 | 90.0° | 109.4° |
| C12 | C13 | H131 | 90.0° | 109.4° |
| C12 | C13 | H132 | 90.0° | 109.5° |
| C13 | C12 | H122 | 90.0° | 109.4° |
| C13 | C12 | H121 | 90.0° | 109.4° |
| C12 | C05 | C03 | 90.0° | 109.5° |
| C05 | C12 | H122 | 90.0° | 109.5° |
| C05 | C12 | H121 | 90.0° | 109.5° |
| C12 | C05 | H051 | 90.0° | 109.5° |
| C12 | C05 | H052 | 90.0° | 109.4° |
| C13 | C11 | C04 | 90.0° | 109.4° |
| C13 | C11 | H112 | 90.0° | 109.5° |
| C13 | C11 | H111 | 90.0° | 109.4° |
| C11 | C13 | H131 | 90.0° | 109.5° |
| C11 | C13 | H132 | 90.0° | 109.5° |
| C11 | C04 | O01 | 90.0° | 109.5° |
| C11 | C04 | C03 | 90.0° | 109.5° |
| C04 | C11 | H112 | 90.0° | 109.5° |
| C04 | C11 | H111 | 90.0° | 109.4° |
| C11 | C04 | H041 | 90.0° | 109.5° |
| O01 | C04 | C03 | 90.0° | 109.4° |
| C04 | O01 | H011 | 90.0° | 114.0° |
| O01 | C04 | H041 | 90.0° | 109.4° |
| C04 | C03 | C05 | 90.0° | 109.4° |
| C04 | C03 | N02 | 90.0° | 109.5° |
| C04 | C03 | H031 | 90.0° | 109.5° |
| C03 | C04 | H041 | 90.0° | 109.5° |
| C05 | C03 | N02 | 90.0° | 109.5° |
| C05 | C03 | H031 | 90.0° | 109.5° |
| C03 | C05 | H051 | 90.0° | 109.5° |
| C03 | C05 | H052 | 90.0° | 109.5° |
| C03 | N02 | C07 | 90.0° | 111.0° |
| C03 | N02 | C06 | 90.0° | 111.0° |
| N02 | C03 | H031 | 90.0° | 109.5° |
| N02 | C07 | C10 | 90.0° | 109.5° |
| C07 | N02 | C06 | 90.0° | 111.2° |
| N02 | C07 | H072 | 90.0° | 109.5° |
| N02 | C07 | H071 | 90.0° | 109.5° |
| C07 | C10 | C08 | 90.0° | 109.3° |
| C10 | C07 | H072 | 90.0° | 109.4° |
| C10 | C07 | H071 | 90.0° | 109.5° |
| C07 | C10 | H102 | 90.0° | 109.5° |
| C07 | C10 | H101 | 90.0° | 109.5° |
| N02 | C06 | C09 | 90.0° | 109.5° |
| N02 | C06 | H061 | 90.0° | 109.5° |
| N02 | C06 | H062 | 90.0° | 109.5° |
| C10 | C08 | C09 | 90.0° | 109.2° |
| C10 | C08 | C14 | 90.0° | 109.5° |
| C10 | C08 | H081 | 90.0° | 109.6° |
| C08 | C10 | H102 | 90.0° | 109.5° |
| C08 | C10 | H101 | 90.0° | 109.5° |
| C06 | C09 | C08 | 90.0° | 109.3° |
| C09 | C06 | H061 | 90.0° | 109.5° |
| C09 | C06 | H062 | 90.0° | 109.4° |
| C06 | C09 | H091 | 90.0° | 109.5° |
| C06 | C09 | H092 | 90.0° | 109.5° |
| C09 | C08 | C14 | 90.0° | 109.5° |
| C09 | C08 | H081 | 90.0° | 109.5° |
| C08 | C09 | H091 | 90.0° | 109.5° |
| C08 | C09 | H092 | 90.0° | 109.5° |
| C08 | C14 | C15 | 90.0° | 120.0° |
| C08 | C14 | C16 | 90.0° | 120.0° |
| C14 | C08 | H081 | 90.0° | 109.5° |
| C14 | C15 | C17 | 90.0° | 120.0° |
| C15 | C14 | C16 | 90.0° | 120.0° |
| C14 | C15 | H151 | 90.0° | 120.0° |
| C15 | C17 | C19 | 90.0° | 120.0° |
| C17 | C15 | H151 | 90.0° | 120.0° |
| C15 | C17 | H171 | 90.0° | 120.0° |
| C14 | C16 | C18 | 90.0° | 120.0° |
| C14 | C16 | H161 | 90.0° | 120.0° |
| C17 | C19 | C18 | 90.0° | 120.0° |
| C17 | C19 | H191 | 90.0° | 120.0° |
| C19 | C17 | H171 | 90.0° | 120.0° |
| C16 | C18 | C19 | 90.0° | 120.0° |
| C16 | C18 | H181 | 90.0° | 119.9° |
| C18 | C16 | H161 | 90.0° | 120.0° |
| C19 | C18 | H181 | 90.0° | 120.0° |
| C18 | C19 | H191 | 90.0° | 120.0° |
| H112 | C11 | H111 | 90.0° | 109.5° |
| H131 | C13 | H132 | 90.0° | 109.5° |
| H122 | C12 | H121 | 90.0° | 109.5° |
| H051 | C05 | H052 | 90.0° | 109.5° |
| H061 | C06 | H062 | 90.0° | 109.4° |
| H072 | C07 | H071 | 90.0° | 109.5° |
| H091 | C09 | H092 | 90.0° | 109.6° |
| H102 | C10 | H101 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | C05 | H122 | 90.0° | 120.0° |
| C13 | C12 | C05 | H121 | 90.0° | 119.9° |
| C12 | C13 | C11 | H131 | 90.0° | 120.0° |
| C12 | C13 | C11 | H132 | 90.0° | 120.0° |
| C12 | C13 | C11 | C04 | 90.0° | 60.0° |
| C13 | C12 | C05 | C03 | 90.0° | 60.0° |
| C12 | C13 | C11 | H112 | 90.0° | 60.0° |
| C12 | C13 | C11 | H111 | 90.0° | 180.0° |
| C12 | C13 | H131 | H132 | 90.0° | 120.0° |
| C13 | C12 | H122 | H121 | 90.0° | 120.0° |
| C13 | C12 | C05 | H051 | 90.0° | 60.0° |
| C13 | C12 | C05 | H052 | 90.0° | 180.0° |
| C05 | C12 | C13 | C11 | 90.0° | 60.0° |
| C12 | C05 | C03 | C04 | 90.0° | 60.0° |
| C12 | C05 | C03 | H051 | 90.0° | 120.0° |
| C12 | C05 | C03 | H052 | 90.0° | 120.0° |
| C12 | C05 | C03 | N02 | 90.0° | 180.0° |
| C05 | C12 | C13 | H131 | 90.0° | 60.0° |
| C05 | C12 | C13 | H132 | 90.0° | 180.0° |
| C05 | C12 | H122 | H121 | 90.0° | 120.1° |
| C12 | C05 | C03 | H031 | 90.0° | 60.0° |
| C12 | C05 | H051 | H052 | 90.0° | 120.0° |
| C13 | C11 | C04 | H112 | 90.0° | 120.0° |
| C13 | C11 | C04 | H111 | 90.0° | 119.9° |
| C13 | C11 | C04 | O01 | 90.0° | 180.0° |
| C13 | C11 | C04 | C03 | 90.0° | 60.1° |
| C13 | C11 | H112 | H111 | 90.0° | 120.0° |
| C11 | C13 | H131 | H132 | 90.0° | 120.0° |
| C11 | C13 | C12 | H122 | 90.0° | 180.0° |
| C11 | C13 | C12 | H121 | 90.0° | 60.0° |
| C13 | C11 | C04 | H041 | 90.0° | 60.0° |
| C11 | C04 | O01 | C03 | 90.0° | 120.0° |
| C11 | C04 | O01 | H041 | 90.0° | 120.1° |
| C11 | C04 | C03 | H041 | 90.0° | 120.1° |
| C11 | C04 | C03 | C05 | 90.0° | 60.0° |
| C11 | C04 | C03 | N02 | 90.0° | 180.0° |
| C04 | C11 | H112 | H111 | 90.0° | 120.0° |
| C04 | C11 | C13 | H131 | 90.0° | 59.9° |
| C04 | C11 | C13 | H132 | 90.0° | 180.0° |
| C11 | C04 | O01 | H011 | 90.0° | 60.0° |
| C11 | C04 | C03 | H031 | 90.0° | 59.9° |
| O01 | C04 | C03 | H041 | 90.0° | 119.9° |
| O01 | C04 | C03 | C05 | 90.0° | 180.0° |
| O01 | C04 | C03 | N02 | 90.0° | 60.0° |
| O01 | C04 | C11 | H112 | 90.0° | 60.0° |
| O01 | C04 | C11 | H111 | 90.0° | 60.1° |
| O01 | C04 | C03 | H031 | 90.0° | 60.1° |
| C04 | C03 | C05 | N02 | 90.0° | 120.0° |
| C04 | C03 | C05 | H031 | 90.0° | 120.0° |
| C04 | C03 | N02 | H031 | 90.0° | 120.0° |
| C04 | C03 | N02 | C07 | 90.0° | 65.8° |
| C04 | C03 | N02 | C06 | 90.0° | 170.0° |
| C03 | C04 | C11 | H112 | 90.0° | 60.0° |
| C03 | C04 | C11 | H111 | 90.0° | 180.0° |
| C03 | C04 | O01 | H011 | 90.0° | 180.0° |
| C04 | C03 | C05 | H051 | 90.0° | 60.0° |
| C04 | C03 | C05 | H052 | 90.0° | 180.0° |
| C05 | C03 | N02 | H031 | 90.0° | 120.0° |
| C05 | C03 | N02 | C07 | 90.0° | 54.2° |
| C05 | C03 | N02 | C06 | 90.0° | 70.0° |
| C03 | C05 | C12 | H122 | 90.0° | 179.9° |
| C03 | C05 | C12 | H121 | 90.0° | 59.9° |
| C05 | C03 | C04 | H041 | 90.0° | 60.0° |
| C03 | C05 | H051 | H052 | 90.0° | 120.0° |
| C03 | N02 | C07 | C06 | 90.0° | 124.1° |
| C03 | N02 | C07 | C10 | 90.0° | 174.2° |
| C03 | N02 | C06 | C09 | 90.0° | 174.1° |
| N02 | C03 | C04 | H041 | 90.0° | 60.0° |
| N02 | C03 | C05 | H051 | 90.0° | 60.0° |
| N02 | C03 | C05 | H052 | 90.0° | 60.0° |
| C03 | N02 | C06 | H061 | 90.0° | 65.8° |
| C03 | N02 | C06 | H062 | 90.0° | 54.1° |
| C03 | N02 | C07 | H072 | 90.0° | 54.2° |
| C03 | N02 | C07 | H071 | 90.0° | 65.8° |
| N02 | C07 | C10 | H072 | 90.0° | 120.0° |
| N02 | C07 | C10 | H071 | 90.0° | 120.0° |
| N02 | C07 | C10 | C08 | 90.0° | 59.2° |
| C07 | N02 | C06 | C09 | 90.0° | 61.8° |
| C07 | N02 | C03 | H031 | 90.0° | 174.2° |
| C07 | N02 | C06 | H061 | 90.0° | 58.3° |
| C07 | N02 | C06 | H062 | 90.0° | 178.2° |
| N02 | C07 | H072 | H071 | 90.0° | 120.0° |
| N02 | C07 | C10 | H102 | 90.0° | 60.8° |
| N02 | C07 | C10 | H101 | 90.0° | 179.1° |
| C10 | C07 | N02 | C06 | 90.0° | 61.7° |
| C07 | C10 | C08 | H102 | 90.0° | 119.9° |
| C07 | C10 | C08 | H101 | 90.0° | 119.9° |
| C07 | C10 | C08 | C09 | 90.0° | 57.7° |
| C07 | C10 | C08 | C14 | 90.0° | 177.6° |
| C10 | C07 | H072 | H071 | 90.0° | 120.0° |
| C07 | C10 | C08 | H081 | 90.0° | 62.3° |
| C07 | C10 | H102 | H101 | 90.0° | 120.1° |
| N02 | C06 | C09 | H061 | 90.0° | 120.0° |
| N02 | C06 | C09 | H062 | 90.0° | 120.1° |
| N02 | C06 | C09 | C08 | 90.0° | 59.2° |
| C06 | N02 | C03 | H031 | 90.0° | 50.0° |
| N02 | C06 | H061 | H062 | 90.0° | 120.0° |
| C06 | N02 | C07 | H072 | 90.0° | 178.3° |
| C06 | N02 | C07 | H071 | 90.0° | 58.3° |
| N02 | C06 | C09 | H091 | 90.0° | 179.1° |
| N02 | C06 | C09 | H092 | 90.0° | 60.7° |
| C10 | C08 | C09 | C06 | 90.0° | 57.7° |
| C10 | C08 | C09 | C14 | 90.0° | 119.9° |
| C10 | C08 | C09 | H081 | 90.0° | 120.0° |
| C10 | C08 | C14 | H081 | 90.0° | 120.2° |
| C10 | C08 | C14 | C15 | 90.0° | 120.3° |
| C10 | C08 | C14 | C16 | 90.0° | 59.7° |
| C08 | C10 | C07 | H072 | 90.0° | 179.2° |
| C08 | C10 | C07 | H071 | 90.0° | 60.8° |
| C10 | C08 | C09 | H091 | 90.0° | 177.6° |
| C10 | C08 | C09 | H092 | 90.0° | 62.3° |
| C08 | C10 | H102 | H101 | 90.0° | 120.1° |
| C06 | C09 | C08 | H091 | 90.0° | 119.9° |
| C06 | C09 | C08 | H092 | 90.0° | 119.9° |
| C06 | C09 | C08 | C14 | 90.0° | 177.5° |
| C09 | C06 | H061 | H062 | 90.0° | 119.9° |
| C06 | C09 | C08 | H081 | 90.0° | 62.4° |
| C06 | C09 | H091 | H092 | 90.0° | 120.2° |
| C09 | C08 | C14 | H081 | 90.0° | 120.1° |
| C09 | C08 | C14 | C15 | 90.0° | 120.0° |
| C09 | C08 | C14 | C16 | 90.0° | 60.0° |
| C08 | C09 | C06 | H061 | 90.0° | 60.8° |
| C08 | C09 | C06 | H062 | 90.0° | 179.2° |
| C08 | C09 | H091 | H092 | 90.0° | 120.1° |
| C09 | C08 | C10 | H102 | 90.0° | 62.3° |
| C09 | C08 | C10 | H101 | 90.0° | 177.6° |
| C08 | C14 | C15 | C16 | 90.0° | 180.0° |
| C08 | C14 | C15 | C17 | 90.0° | 180.0° |
| C08 | C14 | C16 | C18 | 90.0° | 180.0° |
| C08 | C14 | C15 | H151 | 90.0° | 0.3° |
| C08 | C14 | C16 | H161 | 90.0° | 0.0° |
| C14 | C08 | C09 | H091 | 90.0° | 62.5° |
| C14 | C08 | C09 | H092 | 90.0° | 57.6° |
| C14 | C08 | C10 | H102 | 90.0° | 57.6° |
| C14 | C08 | C10 | H101 | 90.0° | 62.5° |
| C14 | C15 | C17 | H151 | 90.0° | 179.7° |
| C14 | C15 | C17 | C19 | 90.0° | 0.0° |
| C15 | C14 | C16 | C18 | 90.0° | 0.0° |
| C15 | C14 | C16 | H161 | 90.0° | 180.0° |
| C14 | C15 | C17 | H171 | 90.0° | 180.0° |
| C15 | C14 | C08 | H081 | 90.0° | 0.1° |
| C17 | C15 | C14 | C16 | 90.0° | 0.0° |
| C15 | C17 | C19 | H171 | 90.0° | 180.0° |
| C15 | C17 | C19 | C18 | 90.0° | 0.0° |
| C15 | C17 | C19 | H191 | 90.0° | 180.0° |
| C14 | C16 | C18 | H161 | 90.0° | 180.0° |
| C14 | C16 | C18 | C19 | 90.0° | 0.0° |
| C16 | C14 | C15 | H151 | 90.0° | 179.7° |
| C14 | C16 | C18 | H181 | 90.0° | 180.0° |
| C16 | C14 | C08 | H081 | 90.0° | 179.9° |
| C17 | C19 | C18 | C16 | 90.0° | 0.0° |
| C17 | C19 | C18 | H191 | 90.0° | 179.9° |
| C19 | C17 | C15 | H151 | 90.0° | 179.7° |
| C17 | C19 | C18 | H181 | 90.0° | 179.9° |
| C16 | C18 | C19 | H181 | 90.0° | 179.9° |
| C16 | C18 | C19 | H191 | 90.0° | 180.0° |
| C19 | C18 | C16 | H161 | 90.0° | 180.0° |
| C18 | C19 | C17 | H171 | 90.0° | 180.0° |
| H112 | C11 | C13 | H131 | 90.0° | 179.9° |
| H112 | C11 | C13 | H132 | 90.0° | 60.0° |
| H112 | C11 | C04 | H041 | 90.0° | 180.0° |
| H111 | C11 | C13 | H131 | 90.0° | 60.0° |
| H111 | C11 | C13 | H132 | 90.0° | 60.1° |
| H111 | C11 | C04 | H041 | 90.0° | 59.9° |
| H151 | C15 | C17 | H171 | 90.0° | 0.3° |
| H131 | C13 | C12 | H122 | 90.0° | 60.0° |
| H131 | C13 | C12 | H121 | 90.0° | 180.0° |
| H132 | C13 | C12 | H122 | 90.0° | 60.0° |
| H132 | C13 | C12 | H121 | 90.0° | 60.0° |
| H122 | C12 | C05 | H051 | 90.0° | 60.0° |
| H122 | C12 | C05 | H052 | 90.0° | 60.0° |
| H121 | C12 | C05 | H051 | 90.0° | 179.9° |
| H121 | C12 | C05 | H052 | 90.0° | 60.1° |
| H181 | C18 | C19 | H191 | 90.0° | 0.0° |
| H181 | C18 | C16 | H161 | 90.0° | 0.0° |
| H191 | C19 | C17 | H171 | 90.0° | 0.1° |
| H011 | O01 | C04 | H041 | 90.0° | 60.1° |
| H031 | C03 | C04 | H041 | 90.0° | 180.0° |
| H031 | C03 | C05 | H051 | 90.0° | NaN° |
| H031 | C03 | C05 | H052 | 90.0° | 60.0° |
| H061 | C06 | C09 | H091 | 90.0° | 59.0° |
| H061 | C06 | C09 | H092 | 90.0° | 179.2° |
| H062 | C06 | C09 | H091 | 90.0° | 60.9° |
| H062 | C06 | C09 | H092 | 90.0° | 59.3° |
| H072 | C07 | C10 | H102 | 90.0° | 59.2° |
| H072 | C07 | C10 | H101 | 90.0° | 60.9° |
| H071 | C07 | C10 | H102 | 90.0° | 179.2° |
| H071 | C07 | C10 | H101 | 90.0° | 59.1° |
| H081 | C08 | C09 | H091 | 90.0° | 57.6° |
| H081 | C08 | C09 | H092 | 90.0° | 177.7° |
| H081 | C08 | C10 | H102 | 90.0° | 177.8° |
| H081 | C08 | C10 | H101 | 90.0° | 57.6° |
