A1LU2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | sing | 1.36Å | 1.40Å | |
| C04 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
| C03 | C02 | sing | 1.39Å | 1.38Å | Aromatic |
| C05 | C02 | doub | 1.39Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C07 | sing | 1.51Å | 1.53Å | |
| C09 | C08 | sing | 1.53Å | 1.53Å | |
| N10 | C09 | sing | 1.47Å | 1.46Å | |
| C11 | N10 | sing | 1.47Å | 1.46Å | |
| C12 | C11 | sing | 1.51Å | 1.53Å | |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| O15 | C14 | sing | 1.36Å | 1.40Å | |
| C16 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| O17 | C16 | sing | 1.36Å | 1.40Å | |
| C18 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C04 | C07 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | 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 | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| N10 | H1 | sing | 1.01Å | 1.00Å | |
| O01 | H011 | sing | 0.97Å | 0.95Å | |
| O15 | H151 | sing | 0.97Å | 0.95Å | |
| O17 | H171 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 119.6° | 120.1° |
| O01 | C02 | C05 | 120.5° | 120.0° |
| C02 | O01 | H011 | 109.5° | 114.0° |
| C04 | C03 | C02 | 120.0° | 120.0° |
| C03 | C04 | C07 | 120.4° | 120.1° |
| C04 | C03 | H031 | 120.0° | 120.0° |
| C03 | C04 | H041 | 119.8° | 120.0° |
| C03 | C02 | C05 | 119.9° | 119.9° |
| C02 | C03 | H031 | 120.0° | 120.0° |
| C02 | C05 | C06 | 119.9° | 119.9° |
| C02 | C05 | H051 | 120.0° | 120.0° |
| C05 | C06 | C07 | 120.2° | 120.1° |
| C06 | C05 | H051 | 120.0° | 120.0° |
| C05 | C06 | H061 | 119.9° | 120.0° |
| C06 | C07 | C08 | 120.6° | 119.9° |
| C06 | C07 | C04 | 119.5° | 120.1° |
| C07 | C06 | H061 | 119.9° | 120.0° |
| C07 | C08 | C09 | 111.4° | 109.5° |
| C08 | C07 | C04 | 119.9° | 120.0° |
| C07 | C08 | H082 | 109.0° | 109.5° |
| C07 | C08 | H081 | 109.0° | 109.4° |
| C08 | C09 | N10 | 112.1° | 109.4° |
| C09 | C08 | H082 | 108.9° | 109.5° |
| C09 | C08 | H081 | 109.0° | 109.5° |
| C08 | C09 | H091 | 108.8° | 109.5° |
| C08 | C09 | H092 | 108.8° | 109.5° |
| C09 | N10 | C11 | 111.5° | 111.0° |
| N10 | C09 | H091 | 108.8° | 109.5° |
| N10 | C09 | H092 | 108.8° | 109.5° |
| C09 | N10 | H1 | 109.0° | 110.9° |
| N10 | C11 | C12 | 113.0° | 109.5° |
| N10 | C11 | H112 | 108.6° | 109.5° |
| N10 | C11 | H111 | 108.6° | 109.5° |
| C11 | N10 | H1 | 109.0° | 111.0° |
| C11 | C12 | C13 | 120.9° | 119.9° |
| C11 | C12 | C19 | 119.5° | 120.0° |
| C12 | C11 | H112 | 108.5° | 109.4° |
| C12 | C11 | H111 | 108.6° | 109.5° |
| C12 | C13 | C14 | 119.7° | 120.0° |
| C13 | C12 | C19 | 119.6° | 120.2° |
| C12 | C13 | H131 | 120.1° | 120.1° |
| C13 | C14 | O15 | 120.8° | 120.1° |
| C13 | C14 | C16 | 120.4° | 119.9° |
| C14 | C13 | H131 | 120.1° | 119.9° |
| O15 | C14 | C16 | 118.8° | 120.0° |
| C14 | O15 | H151 | 109.5° | 114.0° |
| C14 | C16 | O17 | 119.6° | 120.1° |
| C14 | C16 | C18 | 120.0° | 119.8° |
| O17 | C16 | C18 | 120.4° | 120.1° |
| C16 | O17 | H171 | 109.5° | 114.0° |
| C16 | C18 | C19 | 119.8° | 120.0° |
| C16 | C18 | H181 | 120.0° | 120.0° |
| C18 | C19 | C12 | 120.4° | 120.1° |
| C19 | C18 | H181 | 120.1° | 119.9° |
| C18 | C19 | H191 | 119.8° | 119.9° |
| C07 | C04 | H041 | 119.8° | 120.0° |
| C12 | C19 | H191 | 119.8° | 119.9° |
| H082 | C08 | H081 | 109.5° | 109.4° |
| H091 | C09 | H092 | 109.5° | 109.5° |
| H112 | C11 | H111 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | C04 | 179.8° | 180.0° |
| O01 | C02 | C03 | C05 | 179.9° | 179.8° |
| O01 | C02 | C05 | C06 | 180.0° | 180.0° |
| O01 | C02 | C03 | H031 | 0.2° | 0.0° |
| O01 | C02 | C05 | H051 | 0.0° | 0.1° |
| C04 | C03 | C02 | H031 | 180.0° | 179.9° |
| C04 | C03 | C02 | C05 | 0.1° | 0.2° |
| C03 | C04 | C07 | C06 | 0.0° | 0.3° |
| C03 | C04 | C07 | C08 | 179.8° | 180.0° |
| C03 | C04 | C07 | H041 | 180.0° | 179.9° |
| C03 | C02 | C05 | C06 | 0.1° | 0.2° |
| C02 | C03 | C04 | C07 | 0.2° | 0.0° |
| C02 | C03 | C04 | H041 | 179.8° | 180.0° |
| C03 | C02 | C05 | H051 | 179.9° | 179.7° |
| C03 | C02 | O01 | H011 | 180.0° | 89.9° |
| C02 | C05 | C06 | H051 | 180.0° | 179.9° |
| C02 | C05 | C06 | C07 | 0.3° | 0.0° |
| C05 | C02 | C03 | H031 | 179.9° | 179.8° |
| C02 | C05 | C06 | H061 | 179.7° | 179.9° |
| C05 | C02 | O01 | H011 | 0.1° | 90.3° |
| C05 | C06 | C07 | H061 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 179.9° | 180.0° |
| C05 | C06 | C07 | C04 | 0.3° | 0.3° |
| C06 | C07 | C08 | C04 | 179.8° | 179.7° |
| C06 | C07 | C08 | C09 | 75.7° | 89.7° |
| C06 | C07 | C04 | H041 | 180.0° | 179.8° |
| C07 | C06 | C05 | H051 | 179.7° | 180.0° |
| C06 | C07 | C08 | H082 | 44.6° | 30.3° |
| C06 | C07 | C08 | H081 | 164.0° | 150.3° |
| C07 | C08 | C09 | H082 | 120.3° | 120.0° |
| C07 | C08 | C09 | H081 | 120.3° | 120.0° |
| C07 | C08 | C09 | N10 | 168.4° | 180.0° |
| C08 | C07 | C04 | H041 | 0.2° | 0.1° |
| C08 | C07 | C06 | H061 | 0.1° | 0.0° |
| C07 | C08 | H082 | H081 | 119.1° | 119.9° |
| C07 | C08 | C09 | H091 | 71.2° | 60.0° |
| C07 | C08 | C09 | H092 | 48.0° | 60.1° |
| C08 | C09 | N10 | H091 | 120.4° | 120.0° |
| C08 | C09 | N10 | H092 | 120.4° | 120.0° |
| C08 | C09 | N10 | C11 | 69.2° | 180.0° |
| C09 | C08 | C07 | C04 | 104.1° | 89.9° |
| C09 | C08 | H082 | H081 | 119.1° | 120.1° |
| C08 | C09 | H091 | H092 | 118.8° | 120.0° |
| C08 | C09 | N10 | H1 | 51.1° | 56.1° |
| C09 | N10 | C11 | H1 | 120.3° | 123.9° |
| C09 | N10 | C11 | C12 | 50.1° | 180.0° |
| N10 | C09 | C08 | H082 | 48.1° | 60.0° |
| N10 | C09 | C08 | H081 | 71.3° | 60.0° |
| N10 | C09 | H091 | H092 | 118.8° | 120.0° |
| C09 | N10 | C11 | H112 | 70.4° | 60.0° |
| C09 | N10 | C11 | H111 | 170.7° | 60.0° |
| N10 | C11 | C12 | H112 | 120.5° | 120.0° |
| N10 | C11 | C12 | H111 | 120.5° | 120.1° |
| N10 | C11 | C12 | C13 | 72.9° | 90.0° |
| N10 | C11 | C12 | C19 | 107.6° | 90.0° |
| C11 | N10 | C09 | H091 | 170.4° | 60.0° |
| C11 | N10 | C09 | H092 | 51.2° | 60.0° |
| N10 | C11 | H112 | H111 | 118.4° | 120.0° |
| C11 | C12 | C13 | C19 | 179.5° | 180.0° |
| C11 | C12 | C13 | C14 | 179.7° | 179.7° |
| C11 | C12 | C19 | C18 | 180.0° | 179.4° |
| C11 | C12 | C13 | H131 | 0.2° | 0.0° |
| C12 | C11 | H112 | H111 | 118.3° | 120.0° |
| C11 | C12 | C19 | H191 | 0.0° | 0.0° |
| C12 | C11 | N10 | H1 | 170.4° | 56.1° |
| C12 | C13 | C14 | H131 | 180.0° | 179.7° |
| C12 | C13 | C14 | O15 | 180.0° | 180.0° |
| C12 | C13 | C14 | C16 | 0.1° | 0.0° |
| C13 | C12 | C19 | C18 | 0.5° | 0.5° |
| C13 | C12 | C11 | H112 | 166.6° | 150.0° |
| C13 | C12 | C11 | H111 | 47.7° | 30.1° |
| C13 | C12 | C19 | H191 | 179.5° | 180.0° |
| C13 | C14 | O15 | C16 | 179.9° | 180.0° |
| C13 | C14 | C16 | O17 | 179.9° | 180.0° |
| C13 | C14 | C16 | C18 | 0.2° | 0.0° |
| C14 | C13 | C12 | C19 | 0.2° | 0.3° |
| C13 | C14 | O15 | H151 | 180.0° | 90.0° |
| O15 | C14 | C16 | O17 | 0.2° | 0.0° |
| O15 | C14 | C16 | C18 | 179.8° | 180.0° |
| O15 | C14 | C13 | H131 | 0.0° | 0.3° |
| C14 | C16 | O17 | C18 | 179.6° | 180.0° |
| C14 | C16 | C18 | C19 | 0.0° | 0.3° |
| C16 | C14 | C13 | H131 | 179.9° | 179.7° |
| C14 | C16 | C18 | H181 | 180.0° | 180.0° |
| C16 | C14 | O15 | H151 | 0.1° | 90.0° |
| C14 | C16 | O17 | H171 | 180.0° | 90.0° |
| O17 | C16 | C18 | C19 | 179.6° | 179.7° |
| O17 | C16 | C18 | H181 | 0.4° | 0.0° |
| C16 | C18 | C19 | H181 | 180.0° | 179.7° |
| C16 | C18 | C19 | C12 | 0.4° | 0.6° |
| C16 | C18 | C19 | H191 | 179.6° | 180.0° |
| C18 | C16 | O17 | H171 | 0.4° | 90.0° |
| C18 | C19 | C12 | H191 | 180.0° | 179.4° |
| C07 | C04 | C03 | H031 | 179.9° | 179.9° |
| C04 | C07 | C06 | H061 | 179.7° | 179.7° |
| C04 | C07 | C08 | H082 | 135.6° | 150.0° |
| C04 | C07 | C08 | H081 | 16.2° | 30.1° |
| C19 | C12 | C13 | H131 | 179.7° | 180.0° |
| C19 | C12 | C11 | H112 | 12.9° | 30.0° |
| C19 | C12 | C11 | H111 | 131.8° | 150.0° |
| C12 | C19 | C18 | H181 | 179.6° | 179.7° |
| H031 | C03 | C04 | H041 | 0.1° | 0.0° |
| H051 | C05 | C06 | H061 | 0.3° | 0.0° |
| H082 | C08 | C09 | H091 | 168.5° | 180.0° |
| H082 | C08 | C09 | H092 | 72.3° | 60.0° |
| H081 | C08 | C09 | H091 | 49.1° | 60.0° |
| H081 | C08 | C09 | H092 | 168.3° | 180.0° |
| H091 | C09 | N10 | H1 | 69.3° | 176.1° |
| H092 | C09 | N10 | H1 | 171.5° | 63.9° |
| H112 | C11 | N10 | H1 | 49.9° | 63.9° |
| H111 | C11 | N10 | H1 | 69.1° | 176.1° |
| H181 | C18 | C19 | H191 | 0.4° | 0.3° |
