LFB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N14 | C12 | doub | 1.31Å | 1.45Å | |
| O02 | C01 | sing | 1.43Å | 1.41Å | |
| O02 | C03 | sing | 1.36Å | 1.42Å | |
| S09 | C10 | sing | 1.75Å | 1.72Å | Aromatic |
| S09 | C08 | sing | 1.76Å | 1.73Å | Aromatic |
| C12 | C10 | sing | 1.47Å | 1.52Å | |
| C12 | N13 | sing | 1.38Å | 1.24Å | |
| C10 | C11 | doub | 1.33Å | 1.36Å | Aromatic |
| C03 | C08 | doub | 1.40Å | 1.34Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.40Å | Aromatic |
| C08 | C07 | sing | 1.40Å | 1.38Å | Aromatic |
| C11 | C07 | sing | 1.41Å | 1.41Å | Aromatic |
| C04 | C05 | doub | 1.39Å | 1.38Å | Aromatic |
| C07 | C06 | doub | 1.42Å | 1.40Å | Aromatic |
| C05 | C06 | sing | 1.36Å | 1.32Å | Aromatic |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| N13 | H131 | sing | 0.97Å | 1.00Å | |
| N13 | H1 | sing | 0.97Å | 1.00Å | |
| N14 | H141 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N14 | C12 | C10 | 120.2° | 120.0° |
| N14 | C12 | N13 | 123.9° | 120.0° |
| C12 | N14 | H141 | 112.0° | 120.0° |
| C01 | O02 | C03 | 121.2° | 117.0° |
| O02 | C01 | H013 | 109.5° | 109.5° |
| O02 | C01 | H011 | 109.5° | 109.4° |
| O02 | C01 | H012 | 109.5° | 109.5° |
| O02 | C03 | C08 | 118.7° | 119.9° |
| O02 | C03 | C04 | 122.3° | 120.0° |
| C10 | S09 | C08 | 96.9° | 91.6° |
| S09 | C10 | C12 | 128.2° | 124.6° |
| S09 | C10 | C11 | 107.0° | 110.7° |
| S09 | C08 | C03 | 135.3° | 130.6° |
| S09 | C08 | C07 | 105.0° | 109.6° |
| C10 | C12 | N13 | 115.9° | 120.0° |
| C12 | C10 | C11 | 124.7° | 124.7° |
| C12 | N13 | H131 | 120.0° | 120.0° |
| C12 | N13 | H1 | 120.0° | 120.0° |
| C10 | C11 | C07 | 114.6° | 115.6° |
| C10 | C11 | H111 | 122.7° | 122.2° |
| C08 | C03 | C04 | 119.0° | 120.1° |
| C03 | C08 | C07 | 119.7° | 119.8° |
| C03 | C04 | C05 | 120.8° | 120.1° |
| C03 | C04 | H041 | 119.6° | 119.9° |
| C08 | C07 | C11 | 116.5° | 112.5° |
| C08 | C07 | C06 | 121.1° | 118.6° |
| C11 | C07 | C06 | 122.5° | 128.9° |
| C07 | C11 | H111 | 122.7° | 122.2° |
| C04 | C05 | C06 | 120.0° | 120.7° |
| C05 | C04 | H041 | 119.6° | 119.9° |
| C04 | C05 | H051 | 120.0° | 119.7° |
| C07 | C06 | C05 | 119.4° | 120.6° |
| C07 | C06 | H061 | 120.3° | 119.7° |
| C06 | C05 | H051 | 120.0° | 119.6° |
| C05 | C06 | H061 | 120.3° | 119.7° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.4° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H131 | N13 | H1 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N14 | C12 | C10 | S09 | 6.3° | 179.7° |
| N14 | C12 | C10 | N13 | 179.3° | 180.0° |
| N14 | C12 | C10 | C11 | 174.2° | 0.1° |
| N14 | C12 | N13 | H131 | 179.3° | 180.0° |
| N14 | C12 | N13 | H1 | 0.7° | 0.0° |
| C01 | O02 | C03 | C08 | 171.8° | 180.0° |
| C01 | O02 | C03 | C04 | 9.0° | 0.1° |
| O02 | C01 | H013 | H011 | 120.0° | 119.9° |
| O02 | C01 | H013 | H012 | 120.0° | 120.0° |
| O02 | C01 | H011 | H012 | 120.0° | 120.0° |
| O02 | C03 | C08 | S09 | 0.8° | 0.3° |
| O02 | C03 | C08 | C04 | 179.2° | 180.0° |
| O02 | C03 | C08 | C07 | 179.7° | 180.0° |
| O02 | C03 | C04 | C05 | 179.7° | 180.0° |
| C03 | O02 | C01 | H013 | 180.0° | 180.0° |
| C03 | O02 | C01 | H011 | 60.0° | 60.0° |
| C03 | O02 | C01 | H012 | 60.0° | 60.0° |
| O02 | C03 | C04 | H041 | 0.3° | 0.0° |
| S09 | C10 | C12 | C11 | 179.6° | 179.7° |
| S09 | C10 | C12 | N13 | 174.4° | 0.3° |
| C10 | S09 | C08 | C03 | 179.8° | 179.9° |
| C10 | S09 | C08 | C07 | 0.3° | 0.3° |
| S09 | C10 | C11 | C07 | 0.4° | 0.2° |
| S09 | C10 | C11 | H111 | 179.7° | 179.7° |
| C08 | S09 | C10 | C12 | 180.0° | 180.0° |
| C08 | S09 | C10 | C11 | 0.4° | 0.3° |
| S09 | C08 | C03 | C07 | 179.5° | 179.7° |
| S09 | C08 | C03 | C04 | 179.9° | 179.7° |
| S09 | C08 | C07 | C11 | 0.2° | 0.2° |
| S09 | C08 | C07 | C06 | 179.9° | 179.8° |
| C12 | C10 | C11 | C07 | 180.0° | 179.9° |
| C12 | C10 | C11 | H111 | 0.0° | 0.0° |
| C10 | C12 | N13 | H131 | 0.0° | 0.0° |
| C10 | C12 | N13 | H1 | 180.0° | 180.0° |
| C10 | C12 | N14 | H141 | 179.2° | 180.0° |
| N13 | C12 | C10 | C11 | 5.1° | 180.0° |
| C12 | N13 | H131 | H1 | 180.0° | 180.0° |
| N13 | C12 | N14 | H141 | 0.0° | 0.0° |
| C10 | C11 | C07 | C08 | 0.2° | 0.0° |
| C10 | C11 | C07 | H111 | 180.0° | 179.9° |
| C10 | C11 | C07 | C06 | 179.8° | 179.9° |
| C03 | C08 | C07 | C11 | 179.8° | 180.0° |
| C08 | C03 | C04 | C05 | 0.5° | 0.1° |
| C03 | C08 | C07 | C06 | 0.2° | 0.0° |
| C08 | C03 | C04 | H041 | 179.5° | 180.0° |
| C04 | C03 | C08 | C07 | 0.5° | 0.0° |
| C03 | C04 | C05 | H041 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 0.3° | 0.0° |
| C03 | C04 | C05 | H051 | 179.7° | 179.9° |
| C08 | C07 | C11 | C06 | 180.0° | 179.9° |
| C08 | C07 | C06 | C05 | 0.0° | 0.1° |
| C08 | C07 | C11 | H111 | 179.9° | 180.0° |
| C08 | C07 | C06 | H061 | 180.0° | 180.0° |
| C11 | C07 | C06 | C05 | 180.0° | 180.0° |
| C11 | C07 | C06 | H061 | 0.0° | 0.1° |
| C04 | C05 | C06 | C07 | 0.0° | 0.0° |
| C04 | C05 | C06 | H051 | 180.0° | 180.0° |
| C04 | C05 | C06 | H061 | 180.0° | 180.0° |
| C07 | C06 | C05 | H061 | 180.0° | 180.0° |
| C06 | C07 | C11 | H111 | 0.1° | 0.1° |
| C07 | C06 | C05 | H051 | 179.9° | 180.0° |
| C06 | C05 | C04 | H041 | 179.7° | 180.0° |
| H013 | C01 | H011 | H012 | 120.0° | 120.1° |
| H041 | C04 | C05 | H051 | 0.3° | 0.0° |
| H051 | C05 | C06 | H061 | 0.1° | 0.0° |
