JL1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C02 | sing | 1.38Å | 1.36Å | Aromatic |
| C16 | C05 | sing | 1.39Å | 1.37Å | Aromatic |
| O14 | C13 | doub | 1.21Å | 1.24Å | |
| O15 | C13 | sing | 1.35Å | 1.25Å | |
| C13 | C12 | sing | 1.47Å | 1.54Å | |
| C12 | C11 | doub | 1.40Å | 1.42Å | Aromatic |
| C12 | C07 | sing | 1.41Å | 1.40Å | Aromatic |
| C02 | C01 | sing | 1.51Å | 1.54Å | |
| C02 | C03 | doub | 1.38Å | 1.38Å | Aromatic |
| S06 | C05 | sing | 1.76Å | 1.74Å | |
| S06 | C07 | sing | 1.76Å | 1.75Å | |
| C05 | C04 | doub | 1.39Å | 1.36Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| C07 | N08 | doub | 1.33Å | 1.36Å | Aromatic |
| C10 | C09 | doub | 1.38Å | 1.38Å | Aromatic |
| N08 | C09 | sing | 1.32Å | 1.34Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| O15 | H1 | sing | 0.97Å | 0.95Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C17 | C02 | 120.9° | 120.1° |
| C17 | C16 | C05 | 121.9° | 119.9° |
| C16 | C17 | H171 | 119.6° | 119.9° |
| C17 | C16 | H161 | 119.1° | 120.1° |
| C17 | C02 | C01 | 121.5° | 119.9° |
| C17 | C02 | C03 | 117.0° | 120.1° |
| C02 | C17 | H171 | 119.5° | 120.0° |
| C16 | C05 | S06 | 122.1° | 120.1° |
| C16 | C05 | C04 | 117.4° | 119.8° |
| C05 | C16 | H161 | 119.0° | 120.0° |
| O14 | C13 | O15 | 126.4° | 120.0° |
| O14 | C13 | C12 | 115.4° | 120.0° |
| O15 | C13 | C12 | 118.1° | 120.0° |
| C13 | O15 | H1 | 109.5° | 117.0° |
| C13 | C12 | C11 | 117.0° | 120.6° |
| C13 | C12 | C07 | 126.3° | 120.6° |
| C11 | C12 | C07 | 116.6° | 118.8° |
| C12 | C11 | C10 | 120.7° | 118.3° |
| C12 | C11 | H111 | 119.6° | 120.9° |
| C12 | C07 | S06 | 121.8° | 119.9° |
| C12 | C07 | N08 | 122.7° | 120.4° |
| C01 | C02 | C03 | 121.5° | 119.9° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.4° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.4° |
| C02 | C03 | C04 | 121.8° | 120.1° |
| C02 | C03 | H031 | 119.1° | 119.9° |
| C05 | S06 | C07 | 116.4° | 100.0° |
| S06 | C05 | C04 | 120.4° | 120.1° |
| S06 | C07 | N08 | 115.5° | 119.8° |
| C05 | C04 | C03 | 121.0° | 119.9° |
| C05 | C04 | H041 | 119.5° | 120.0° |
| C11 | C10 | C09 | 118.4° | 119.5° |
| C11 | C10 | H101 | 120.8° | 120.2° |
| C10 | C11 | H111 | 119.7° | 120.8° |
| C07 | N08 | C09 | 118.0° | 121.7° |
| C10 | C09 | N08 | 123.6° | 121.3° |
| C09 | C10 | H101 | 120.8° | 120.2° |
| C10 | C09 | H091 | 118.2° | 119.4° |
| N08 | C09 | H091 | 118.2° | 119.4° |
| C04 | C03 | H031 | 119.1° | 120.0° |
| C03 | C04 | H041 | 119.5° | 120.0° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.4° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C17 | C02 | H171 | 180.0° | 179.7° |
| C17 | C16 | C05 | H161 | 180.0° | 179.9° |
| C16 | C17 | C02 | C01 | 179.3° | 180.0° |
| C16 | C17 | C02 | C03 | 1.1° | 0.0° |
| C17 | C16 | C05 | S06 | 178.3° | 180.0° |
| C17 | C16 | C05 | C04 | 1.9° | 0.1° |
| C02 | C17 | C16 | C05 | 0.3° | 0.0° |
| C17 | C02 | C01 | C03 | 179.6° | 179.9° |
| C17 | C02 | C03 | C04 | 1.0° | 0.1° |
| C17 | C02 | C01 | H011 | 90.2° | 89.9° |
| C17 | C02 | C01 | H012 | 149.8° | 150.0° |
| C17 | C02 | C01 | H013 | 29.8° | 30.1° |
| C17 | C02 | C03 | H031 | 179.0° | 179.9° |
| C02 | C17 | C16 | H161 | 179.7° | 180.0° |
| C16 | C05 | S06 | C04 | 176.3° | 179.9° |
| C16 | C05 | S06 | C07 | 71.8° | 94.4° |
| C16 | C05 | C04 | C03 | 2.0° | 0.0° |
| C05 | C16 | C17 | H171 | 179.7° | 179.7° |
| C16 | C05 | C04 | H041 | 178.0° | 180.0° |
| O14 | C13 | O15 | C12 | 175.8° | 180.0° |
| O14 | C13 | C12 | C11 | 171.7° | 179.9° |
| O14 | C13 | C12 | C07 | 5.4° | 0.0° |
| O14 | C13 | O15 | H1 | 0.0° | 0.0° |
| O15 | C13 | C12 | C11 | 4.6° | 0.0° |
| O15 | C13 | C12 | C07 | 178.3° | 180.0° |
| C13 | C12 | C11 | C07 | 177.4° | 180.0° |
| C13 | C12 | C07 | S06 | 2.3° | 0.3° |
| C13 | C12 | C11 | C10 | 178.8° | 180.0° |
| C13 | C12 | C07 | N08 | 178.5° | 179.7° |
| C13 | C12 | C11 | H111 | 1.3° | 0.0° |
| C12 | C13 | O15 | H1 | 175.8° | 180.0° |
| C11 | C12 | C07 | S06 | 179.5° | 179.7° |
| C12 | C11 | C10 | H111 | 180.0° | 179.9° |
| C11 | C12 | C07 | N08 | 1.4° | 0.3° |
| C12 | C11 | C10 | C09 | 0.4° | 0.0° |
| C12 | C11 | C10 | H101 | 179.6° | 179.8° |
| C12 | C07 | S06 | C05 | 170.0° | 174.8° |
| C12 | C07 | S06 | N08 | 179.2° | 179.5° |
| C07 | C12 | C11 | C10 | 1.4° | 0.1° |
| C12 | C07 | N08 | C09 | 0.4° | 0.5° |
| C07 | C12 | C11 | H111 | 178.7° | 180.0° |
| C01 | C02 | C03 | C04 | 179.5° | 180.0° |
| C01 | C02 | C17 | H171 | 0.7° | 0.2° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 119.9° |
| C01 | C02 | C03 | H031 | 0.5° | 0.0° |
| C02 | C03 | C04 | C05 | 0.6° | 0.0° |
| C02 | C03 | C04 | H031 | 180.0° | 180.0° |
| C03 | C02 | C17 | H171 | 178.9° | 179.7° |
| C03 | C02 | C01 | H011 | 90.2° | 90.0° |
| C03 | C02 | C01 | H012 | 29.8° | 30.0° |
| C03 | C02 | C01 | H013 | 149.8° | 150.0° |
| C02 | C03 | C04 | H041 | 179.4° | 179.9° |
| C05 | S06 | C07 | N08 | 10.8° | 5.7° |
| S06 | C05 | C04 | C03 | 178.5° | 180.0° |
| S06 | C05 | C04 | H041 | 1.5° | 0.1° |
| S06 | C05 | C16 | H161 | 1.7° | 0.1° |
| C07 | S06 | C05 | C04 | 111.9° | 85.5° |
| S06 | C07 | N08 | C09 | 179.6° | 179.9° |
| C05 | C04 | C03 | H041 | 180.0° | 180.0° |
| C05 | C04 | C03 | H031 | 179.4° | 180.0° |
| C04 | C05 | C16 | H161 | 178.1° | 180.0° |
| C11 | C10 | C09 | H101 | 180.0° | 179.7° |
| C11 | C10 | C09 | N08 | 0.7° | 0.2° |
| C11 | C10 | C09 | H091 | 179.3° | 179.7° |
| C07 | N08 | C09 | C10 | 0.6° | 0.4° |
| C07 | N08 | C09 | H091 | 179.3° | 179.5° |
| C10 | C09 | N08 | H091 | 180.0° | 180.0° |
| C09 | C10 | C11 | H111 | 179.6° | 180.0° |
| N08 | C09 | C10 | H101 | 179.4° | 179.9° |
| H101 | C10 | C09 | H091 | 0.6° | 0.0° |
| H101 | C10 | C11 | H111 | 0.4° | 0.3° |
| H171 | C17 | C16 | H161 | 0.3° | 0.3° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H031 | C03 | C04 | H041 | 0.6° | 0.1° |
