LCW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C19 | doub | 1.33Å | 1.32Å | |
| N28 | C01 | doub | 1.30Å | 1.32Å | Aromatic |
| N28 | C27 | sing | 1.35Å | 1.36Å | Aromatic |
| C01 | N02 | sing | 1.36Å | 1.32Å | Aromatic |
| C19 | C18 | sing | 1.48Å | 1.57Å | |
| C27 | C18 | doub | 1.41Å | 1.42Å | Aromatic |
| C27 | C03 | sing | 1.41Å | 1.36Å | Aromatic |
| N02 | C03 | sing | 1.37Å | 1.36Å | Aromatic |
| C18 | N17 | sing | 1.33Å | 1.36Å | Aromatic |
| C03 | N04 | doub | 1.33Å | 1.36Å | Aromatic |
| N17 | C05 | doub | 1.32Å | 1.36Å | Aromatic |
| N04 | C05 | sing | 1.32Å | 1.33Å | Aromatic |
| C05 | N06 | sing | 1.39Å | 1.48Å | |
| N13 | C12 | sing | 1.35Å | 1.48Å | |
| C08 | C09 | doub | 1.38Å | 1.36Å | Aromatic |
| C08 | C07 | sing | 1.39Å | 1.36Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| N06 | C07 | sing | 1.40Å | 1.45Å | |
| C12 | O14 | doub | 1.21Å | 1.19Å | |
| C12 | C11 | sing | 1.51Å | 1.55Å | |
| C07 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.53Å | |
| C10 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C01 | H011 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C20 | H1 | sing | 1.08Å | 1.08Å | |
| N02 | H2 | sing | 0.97Å | 1.00Å | |
| N06 | H061 | sing | 0.97Å | 1.00Å | |
| N13 | H131 | sing | 0.97Å | 1.00Å | |
| N13 | H132 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C19 | C18 | 114.8° | 120.0° |
| C20 | C19 | H191 | 122.6° | 120.0° |
| C19 | C20 | H201 | 120.0° | 120.0° |
| C19 | C20 | H1 | 120.0° | 120.0° |
| C01 | N28 | C27 | 108.4° | 109.5° |
| N28 | C01 | N02 | 108.7° | 110.0° |
| N28 | C01 | H011 | 125.7° | 125.0° |
| N28 | C27 | C18 | 134.3° | 134.6° |
| N28 | C27 | C03 | 107.6° | 107.1° |
| C01 | N02 | C03 | 109.6° | 107.4° |
| N02 | C01 | H011 | 125.7° | 125.0° |
| C01 | N02 | H2 | 125.2° | 126.3° |
| C19 | C18 | C27 | 120.3° | 120.8° |
| C19 | C18 | N17 | 122.3° | 120.7° |
| C18 | C19 | H191 | 122.6° | 120.0° |
| C18 | C27 | C03 | 118.0° | 118.3° |
| C27 | C18 | N17 | 117.2° | 118.5° |
| C27 | C03 | N02 | 105.7° | 106.0° |
| C27 | C03 | N04 | 121.3° | 119.2° |
| N02 | C03 | N04 | 133.0° | 134.9° |
| C03 | N02 | H2 | 125.2° | 126.2° |
| C18 | N17 | C05 | 123.6° | 121.1° |
| C03 | N04 | C05 | 121.8° | 120.6° |
| N17 | C05 | N04 | 117.9° | 122.4° |
| N17 | C05 | N06 | 123.2° | 118.8° |
| N04 | C05 | N06 | 118.9° | 118.8° |
| C05 | N06 | C07 | 115.8° | 120.0° |
| C05 | N06 | H061 | 122.1° | 120.0° |
| N13 | C12 | O14 | 117.6° | 120.0° |
| N13 | C12 | C11 | 125.3° | 120.0° |
| C12 | N13 | H131 | 120.0° | 120.1° |
| C12 | N13 | H132 | 120.0° | 120.0° |
| C09 | C08 | C07 | 120.6° | 119.9° |
| C08 | C09 | C10 | 119.7° | 120.1° |
| C09 | C08 | H081 | 119.7° | 120.0° |
| C08 | C09 | H091 | 120.1° | 120.0° |
| C08 | C07 | N06 | 114.2° | 120.1° |
| C08 | C07 | C16 | 121.0° | 119.9° |
| C07 | C08 | H081 | 119.7° | 120.1° |
| C09 | C10 | C11 | 115.7° | 119.9° |
| C09 | C10 | C15 | 120.5° | 120.2° |
| C10 | C09 | H091 | 120.2° | 119.9° |
| N06 | C07 | C16 | 124.8° | 120.0° |
| C07 | N06 | H061 | 122.1° | 120.0° |
| O14 | C12 | C11 | 117.1° | 120.0° |
| C12 | C11 | C10 | 111.0° | 109.5° |
| C12 | C11 | H112 | 109.1° | 109.5° |
| C12 | C11 | H111 | 109.1° | 109.5° |
| C07 | C16 | C15 | 119.1° | 119.9° |
| C07 | C16 | H161 | 120.5° | 120.0° |
| C11 | C10 | C15 | 123.7° | 119.9° |
| C10 | C11 | H112 | 109.1° | 109.5° |
| C10 | C11 | H111 | 109.1° | 109.4° |
| C10 | C15 | C16 | 119.1° | 120.1° |
| C10 | C15 | H151 | 120.5° | 120.0° |
| C16 | C15 | H151 | 120.5° | 120.0° |
| C15 | C16 | H161 | 120.5° | 120.1° |
| H112 | C11 | H111 | 109.5° | 109.5° |
| H201 | C20 | H1 | 120.0° | 120.0° |
| H131 | N13 | H132 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C19 | C18 | H191 | 180.0° | 180.0° |
| C20 | C19 | C18 | C27 | 48.9° | 179.9° |
| C20 | C19 | C18 | N17 | 126.0° | 0.0° |
| C19 | C20 | H201 | H1 | 180.0° | 180.0° |
| N28 | C01 | N02 | H011 | 180.0° | 179.7° |
| C01 | N28 | C27 | C18 | 178.7° | 179.8° |
| C01 | N28 | C27 | C03 | 0.0° | 0.2° |
| N28 | C01 | N02 | C03 | 0.0° | 0.3° |
| N28 | C01 | N02 | H2 | 179.9° | 179.8° |
| C27 | N28 | C01 | N02 | 0.0° | 0.0° |
| N28 | C27 | C18 | C19 | 3.4° | 0.1° |
| N28 | C27 | C18 | C03 | 178.6° | 179.9° |
| N28 | C27 | C03 | N02 | 0.0° | 0.4° |
| N28 | C27 | C18 | N17 | 178.6° | 180.0° |
| N28 | C27 | C03 | N04 | 179.9° | 179.9° |
| C27 | N28 | C01 | H011 | 179.9° | 179.7° |
| C01 | N02 | C03 | C27 | 0.0° | 0.4° |
| C01 | N02 | C03 | H2 | 180.0° | 179.9° |
| C01 | N02 | C03 | N04 | 179.9° | 180.0° |
| C19 | C18 | C27 | N17 | 175.1° | 179.9° |
| C19 | C18 | C27 | C03 | 178.0° | 180.0° |
| C19 | C18 | N17 | C05 | 178.3° | 180.0° |
| C18 | C19 | C20 | H201 | 180.0° | 180.0° |
| C18 | C19 | C20 | H1 | 0.0° | 0.0° |
| C18 | C27 | C03 | N02 | 178.9° | 179.6° |
| C18 | C27 | C03 | N04 | 1.0° | 0.0° |
| C27 | C18 | N17 | C05 | 3.2° | 0.1° |
| C27 | C18 | C19 | H191 | 131.1° | 0.1° |
| C27 | C03 | N02 | N04 | 179.9° | 179.6° |
| C03 | C27 | C18 | N17 | 2.9° | 0.0° |
| C27 | C03 | N04 | C05 | 0.8° | 0.1° |
| C27 | C03 | N02 | H2 | 180.0° | 179.7° |
| N02 | C03 | N04 | C05 | 179.3° | 179.5° |
| C03 | N02 | C01 | H011 | 180.0° | 179.9° |
| C18 | N17 | C05 | N04 | 1.5° | 0.0° |
| C18 | N17 | C05 | N06 | 176.0° | 180.0° |
| N17 | C18 | C19 | H191 | 54.0° | 180.0° |
| C03 | N04 | C05 | N17 | 0.6° | 0.1° |
| C03 | N04 | C05 | N06 | 178.2° | 180.0° |
| N04 | C03 | N02 | H2 | 0.1° | 0.1° |
| N17 | C05 | N04 | N06 | 177.7° | 180.0° |
| N17 | C05 | N06 | C07 | 30.2° | 5.7° |
| N17 | C05 | N06 | H061 | 149.8° | 174.3° |
| N04 | C05 | N06 | C07 | 147.4° | 174.3° |
| N04 | C05 | N06 | H061 | 32.6° | 5.7° |
| C05 | N06 | C07 | C08 | 26.8° | 33.4° |
| C05 | N06 | C07 | H061 | 180.0° | 180.0° |
| C05 | N06 | C07 | C16 | 151.5° | 146.9° |
| N13 | C12 | O14 | C11 | 178.9° | 180.0° |
| N13 | C12 | C11 | C10 | 55.0° | 180.0° |
| N13 | C12 | C11 | H112 | 65.3° | 60.0° |
| N13 | C12 | C11 | H111 | 175.2° | 60.0° |
| C12 | N13 | H131 | H132 | 180.0° | 180.0° |
| C09 | C08 | C07 | H081 | 180.0° | 180.0° |
| C08 | C09 | C10 | H091 | 180.0° | 180.0° |
| C09 | C08 | C07 | N06 | 178.0° | 179.7° |
| C09 | C08 | C07 | C16 | 0.4° | 0.0° |
| C08 | C09 | C10 | C11 | 180.0° | 180.0° |
| C08 | C09 | C10 | C15 | 0.7° | 0.0° |
| C07 | C08 | C09 | C10 | 0.7° | 0.0° |
| C08 | C07 | N06 | C16 | 178.4° | 179.7° |
| C08 | C07 | C16 | C15 | 0.0° | 0.0° |
| C07 | C08 | C09 | H091 | 179.3° | 180.0° |
| C08 | C07 | C16 | H161 | 180.0° | 180.0° |
| C08 | C07 | N06 | H061 | 153.2° | 146.6° |
| C09 | C10 | C11 | C12 | 49.2° | 90.0° |
| C09 | C10 | C11 | C15 | 179.2° | 180.0° |
| C09 | C10 | C15 | C16 | 0.4° | 0.1° |
| C10 | C09 | C08 | H081 | 179.3° | 180.0° |
| C09 | C10 | C11 | H112 | 71.0° | 150.0° |
| C09 | C10 | C11 | H111 | 169.5° | 30.0° |
| C09 | C10 | C15 | H151 | 179.6° | 180.0° |
| N06 | C07 | C16 | C15 | 178.2° | 179.7° |
| N06 | C07 | C08 | H081 | 1.9° | 0.3° |
| N06 | C07 | C16 | H161 | 1.8° | 0.3° |
| O14 | C12 | C11 | C10 | 123.8° | 0.0° |
| O14 | C12 | C11 | H112 | 115.9° | 120.0° |
| O14 | C12 | C11 | H111 | 3.6° | 120.0° |
| O14 | C12 | N13 | H131 | 0.0° | 0.0° |
| O14 | C12 | N13 | H132 | 180.0° | 180.0° |
| C12 | C11 | C10 | H112 | 120.2° | 120.0° |
| C12 | C11 | C10 | H111 | 120.2° | 120.0° |
| C12 | C11 | C10 | C15 | 130.0° | 89.9° |
| C12 | C11 | H112 | H111 | 119.3° | 120.0° |
| C11 | C12 | N13 | H131 | 178.7° | 180.0° |
| C11 | C12 | N13 | H132 | 1.2° | 0.0° |
| C07 | C16 | C15 | C10 | 0.0° | 0.1° |
| C07 | C16 | C15 | H161 | 180.0° | 180.0° |
| C16 | C07 | C08 | H081 | 179.6° | 180.0° |
| C07 | C16 | C15 | H151 | 180.0° | 180.0° |
| C16 | C07 | N06 | H061 | 28.5° | 33.1° |
| C11 | C10 | C15 | C16 | 179.5° | 180.0° |
| C11 | C10 | C09 | H091 | 0.0° | 0.0° |
| C10 | C11 | H112 | H111 | 119.3° | 119.9° |
| C11 | C10 | C15 | H151 | 0.4° | 0.1° |
| C10 | C15 | C16 | H151 | 180.0° | 179.9° |
| C15 | C10 | C09 | H091 | 179.3° | 179.9° |
| C15 | C10 | C11 | H112 | 109.8° | 30.1° |
| C15 | C10 | C11 | H111 | 9.8° | 150.0° |
| C10 | C15 | C16 | H161 | 180.0° | 179.9° |
| H011 | C01 | N02 | H2 | 0.1° | 0.2° |
| H081 | C08 | C09 | H091 | 0.7° | 0.0° |
| H151 | C15 | C16 | H161 | 0.0° | 0.1° |
| H191 | C19 | C20 | H201 | 0.0° | 0.0° |
| H191 | C19 | C20 | H1 | 180.0° | 180.0° |
