LFQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C09 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C09 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C09 | C03 | sing | 1.48Å | 1.41Å | |
| N08 | C06 | sing | 1.38Å | 1.41Å | |
| C04 | C03 | sing | 1.39Å | 1.40Å | Aromatic |
| C04 | C05 | doub | 1.35Å | 1.39Å | Aromatic |
| C03 | C02 | doub | 1.35Å | 1.40Å | Aromatic |
| C06 | C05 | sing | 1.47Å | 1.51Å | |
| C06 | N07 | doub | 1.31Å | 1.25Å | |
| C05 | S01 | sing | 1.76Å | 1.72Å | Aromatic |
| C02 | S01 | sing | 1.71Å | 1.74Å | Aromatic |
| C02 | C15 | sing | 1.51Å | 1.52Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H013 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| N07 | H071 | sing | 0.97Å | 1.00Å | |
| N08 | H081 | sing | 0.97Å | 1.00Å | |
| N08 | H082 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C13 | C14 | 118.8° | 120.1° |
| C13 | C12 | C11 | 119.5° | 120.2° |
| C12 | C13 | H131 | 120.6° | 119.9° |
| C13 | C12 | H121 | 120.2° | 119.9° |
| C13 | C14 | C09 | 121.9° | 119.9° |
| C14 | C13 | H131 | 120.6° | 119.9° |
| C13 | C14 | H141 | 119.1° | 120.0° |
| C12 | C11 | C10 | 121.1° | 120.1° |
| C12 | C11 | H111 | 119.4° | 119.9° |
| C11 | C12 | H121 | 120.3° | 119.9° |
| C14 | C09 | C10 | 118.1° | 119.7° |
| C14 | C09 | C03 | 121.9° | 120.1° |
| C09 | C14 | H141 | 119.1° | 120.1° |
| C11 | C10 | C09 | 120.6° | 119.9° |
| C11 | C10 | H101 | 119.7° | 120.1° |
| C10 | C11 | H111 | 119.4° | 120.0° |
| C10 | C09 | C03 | 120.0° | 120.1° |
| C09 | C10 | H101 | 119.7° | 120.0° |
| C09 | C03 | C04 | 123.6° | 122.7° |
| C09 | C03 | C02 | 124.7° | 122.8° |
| N08 | C06 | C05 | 118.6° | 120.0° |
| N08 | C06 | N07 | 119.2° | 120.0° |
| C06 | N08 | H081 | 120.0° | 120.0° |
| C06 | N08 | H082 | 120.0° | 120.0° |
| C03 | C04 | C05 | 116.3° | 113.6° |
| C04 | C03 | C02 | 111.6° | 114.5° |
| C03 | C04 | H041 | 121.9° | 123.2° |
| C04 | C05 | C06 | 129.3° | 125.3° |
| C04 | C05 | S01 | 108.2° | 109.5° |
| C05 | C04 | H041 | 121.8° | 123.2° |
| C03 | C02 | S01 | 109.7° | 110.7° |
| C03 | C02 | C15 | 129.2° | 124.6° |
| C05 | C06 | N07 | 122.2° | 120.0° |
| C06 | C05 | S01 | 122.5° | 125.2° |
| C06 | N07 | H071 | 112.0° | 120.0° |
| C05 | S01 | C02 | 94.1° | 91.7° |
| S01 | C02 | C15 | 121.0° | 124.6° |
| C02 | C15 | H151 | 109.5° | 109.5° |
| C02 | C15 | H013 | 109.5° | 109.5° |
| C02 | C15 | H152 | 109.5° | 109.4° |
| H151 | C15 | H013 | 109.4° | 109.5° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H013 | C15 | H152 | 109.5° | 109.5° |
| H081 | N08 | H082 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C13 | C14 | H131 | 180.0° | 179.7° |
| C13 | C12 | C11 | H121 | 180.0° | 179.7° |
| C12 | C13 | C14 | C09 | 0.9° | 0.3° |
| C13 | C12 | C11 | C10 | 0.7° | 0.1° |
| C13 | C12 | C11 | H111 | 179.3° | 180.0° |
| C12 | C13 | C14 | H141 | 179.1° | 180.0° |
| C14 | C13 | C12 | C11 | 0.9° | 0.3° |
| C13 | C14 | C09 | H141 | 180.0° | 179.7° |
| C13 | C14 | C09 | C10 | 0.6° | 0.0° |
| C13 | C14 | C09 | C03 | 179.6° | 179.9° |
| C14 | C13 | C12 | H121 | 179.1° | 180.0° |
| C12 | C11 | C10 | H111 | 180.0° | 179.9° |
| C12 | C11 | C10 | C09 | 0.4° | 0.2° |
| C12 | C11 | C10 | H101 | 179.6° | 180.0° |
| C11 | C12 | C13 | H131 | 179.1° | 179.9° |
| C14 | C09 | C10 | C11 | 0.3° | 0.2° |
| C14 | C09 | C10 | C03 | 179.8° | 179.9° |
| C14 | C09 | C03 | C04 | 36.6° | 130.0° |
| C14 | C09 | C03 | C02 | 141.4° | 49.9° |
| C14 | C09 | C10 | H101 | 179.6° | 180.0° |
| C09 | C14 | C13 | H131 | 179.1° | 180.0° |
| C11 | C10 | C09 | H101 | 180.0° | 179.8° |
| C11 | C10 | C09 | C03 | 179.9° | 179.7° |
| C10 | C11 | C12 | H121 | 179.3° | 179.7° |
| C10 | C09 | C03 | C04 | 143.2° | 50.0° |
| C10 | C09 | C03 | C02 | 38.8° | 130.0° |
| C09 | C10 | C11 | H111 | 179.6° | 179.7° |
| C10 | C09 | C14 | H141 | 179.4° | 179.7° |
| C09 | C03 | C04 | C02 | 178.2° | 180.0° |
| C09 | C03 | C04 | C05 | 178.7° | 180.0° |
| C09 | C03 | C02 | S01 | 179.3° | 180.0° |
| C09 | C03 | C02 | C15 | 1.9° | 0.3° |
| C03 | C09 | C10 | H101 | 0.2° | 0.1° |
| C09 | C03 | C04 | H041 | 1.3° | 0.0° |
| C03 | C09 | C14 | H141 | 0.4° | 0.3° |
| N08 | C06 | C05 | C04 | 2.6° | 179.9° |
| N08 | C06 | C05 | N07 | 176.3° | 179.9° |
| N08 | C06 | C05 | S01 | 177.4° | 0.0° |
| N08 | C06 | N07 | H071 | 176.3° | 179.9° |
| C06 | N08 | H081 | H082 | 180.0° | 179.9° |
| C03 | C04 | C05 | H041 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 179.5° | 180.0° |
| C03 | C04 | C05 | S01 | 0.4° | 0.0° |
| C04 | C03 | C02 | S01 | 1.1° | 0.0° |
| C04 | C03 | C02 | C15 | 179.9° | 179.7° |
| C05 | C04 | C03 | C02 | 0.4° | 0.0° |
| C04 | C05 | C06 | S01 | 180.0° | 180.0° |
| C04 | C05 | C06 | N07 | 173.7° | 0.0° |
| C04 | C05 | S01 | C02 | 0.9° | 0.0° |
| C03 | C02 | S01 | C05 | 1.2° | 0.0° |
| C03 | C02 | S01 | C15 | 178.9° | 179.7° |
| C03 | C02 | C15 | H151 | 178.7° | 179.7° |
| C03 | C02 | C15 | H013 | 58.7° | 59.7° |
| C03 | C02 | C15 | H152 | 61.3° | 60.3° |
| C02 | C03 | C04 | H041 | 179.6° | 180.0° |
| C06 | C05 | S01 | C02 | 179.0° | 180.0° |
| C06 | C05 | C04 | H041 | 0.5° | 0.1° |
| C05 | C06 | N07 | H071 | 0.0° | 0.0° |
| C05 | C06 | N08 | H081 | 176.4° | 0.1° |
| C05 | C06 | N08 | H082 | 3.6° | 180.0° |
| N07 | C06 | C05 | S01 | 6.3° | 180.0° |
| N07 | C06 | N08 | H081 | 0.0° | 180.0° |
| N07 | C06 | N08 | H082 | 180.0° | 0.0° |
| C05 | S01 | C02 | C15 | 179.9° | 179.7° |
| S01 | C05 | C04 | H041 | 179.5° | 180.0° |
| S01 | C02 | C15 | H151 | 0.0° | 0.1° |
| S01 | C02 | C15 | H013 | 120.0° | 120.0° |
| S01 | C02 | C15 | H152 | 120.0° | 120.1° |
| C02 | C15 | H151 | H013 | 120.0° | 120.0° |
| C02 | C15 | H151 | H152 | 120.0° | 120.0° |
| C02 | C15 | H013 | H152 | 120.0° | 119.9° |
| H101 | C10 | C11 | H111 | 0.4° | 0.1° |
| H131 | C13 | C12 | H121 | 0.9° | 0.3° |
| H131 | C13 | C14 | H141 | 0.9° | 0.3° |
| H151 | C15 | H013 | H152 | 120.0° | 120.0° |
| H111 | C11 | C12 | H121 | 0.7° | 0.4° |
