LWH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | doub | 1.36Å | 1.39Å | Aromatic |
| C01 | C06 | sing | 1.40Å | 1.40Å | Aromatic |
| C02 | C03 | sing | 1.39Å | 1.38Å | Aromatic |
| C03 | C04 | doub | 1.36Å | 1.38Å | Aromatic |
| C04 | C05 | sing | 1.40Å | 1.39Å | Aromatic |
| C05 | C06 | doub | 1.42Å | 1.38Å | Aromatic |
| C05 | N10 | sing | 1.34Å | 1.34Å | Aromatic |
| C06 | C07 | sing | 1.42Å | 1.38Å | Aromatic |
| C07 | N09 | doub | 1.32Å | 1.35Å | Aromatic |
| C07 | N15 | sing | 1.38Å | 1.43Å | |
| C08 | N09 | sing | 1.33Å | 1.37Å | Aromatic |
| C08 | N10 | doub | 1.32Å | 1.37Å | Aromatic |
| C08 | C17 | sing | 1.48Å | 1.49Å | Aromatic |
| C11 | C12 | sing | 1.54Å | 1.50Å | |
| C11 | C14 | sing | 1.55Å | 1.49Å | |
| C11 | N15 | sing | 1.47Å | 1.45Å | |
| C12 | N16 | sing | 1.48Å | 1.48Å | |
| C13 | C14 | sing | 1.55Å | 1.49Å | |
| C13 | N16 | sing | 1.49Å | 1.46Å | |
| C17 | C18 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | C22 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | O28 | sing | 1.36Å | 1.38Å | |
| C19 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C21 | doub | 1.40Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | C23 | sing | 1.48Å | 1.50Å | Aromatic |
| C23 | C24 | doub | 1.37Å | 1.41Å | Aromatic |
| C23 | N26 | sing | 1.36Å | 1.38Å | Aromatic |
| C24 | C25 | sing | 1.40Å | 1.38Å | Aromatic |
| C25 | N27 | doub | 1.31Å | 1.40Å | Aromatic |
| N26 | N27 | sing | 1.40Å | 1.36Å | Aromatic |
| C01 | H01 | sing | 1.08Å | 1.08Å | |
| C02 | H02 | sing | 1.08Å | 1.08Å | |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| C04 | H04 | sing | 1.08Å | 1.08Å | |
| N15 | H15 | sing | 0.97Å | 1.00Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| N16 | H16 | sing | 1.01Å | 1.00Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| O28 | H28 | sing | 0.97Å | 0.95Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| N26 | H26 | sing | 0.97Å | 1.00Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | C06 | 119.9° | 119.6° |
| C01 | C02 | C03 | 120.5° | 120.9° |
| C02 | C01 | H01 | 120.0° | 120.2° |
| C01 | C02 | H02 | 119.8° | 119.5° |
| C01 | C06 | C05 | 119.5° | 119.6° |
| C01 | C06 | C07 | 120.3° | 122.1° |
| C06 | C01 | H01 | 120.1° | 120.3° |
| C02 | C03 | C04 | 119.8° | 121.0° |
| C03 | C02 | H02 | 119.8° | 119.5° |
| C02 | C03 | H03 | 120.1° | 119.6° |
| C03 | C04 | C05 | 120.2° | 119.5° |
| C04 | C03 | H03 | 120.1° | 119.4° |
| C03 | C04 | H04 | 119.9° | 120.2° |
| C04 | C05 | C06 | 120.1° | 119.3° |
| C04 | C05 | N10 | 119.5° | 121.9° |
| C05 | C04 | H04 | 119.9° | 120.2° |
| C06 | C05 | N10 | 120.4° | 118.8° |
| C05 | C06 | C07 | 120.2° | 118.3° |
| C05 | N10 | C08 | 119.2° | 120.4° |
| C06 | C07 | N09 | 119.0° | 118.4° |
| C06 | C07 | N15 | 122.9° | 120.8° |
| N09 | C07 | N15 | 118.2° | 120.8° |
| C07 | N09 | C08 | 120.4° | 121.4° |
| C07 | N15 | C11 | 122.6° | 120.0° |
| C07 | N15 | H15 | 105.3° | 120.0° |
| N09 | C08 | N10 | 120.9° | 122.7° |
| N09 | C08 | C17 | 116.1° | 118.6° |
| N10 | C08 | C17 | 122.9° | 118.6° |
| C08 | C17 | C18 | 119.7° | 120.1° |
| C08 | C17 | C22 | 118.6° | 120.2° |
| C12 | C11 | C14 | 105.9° | 105.2° |
| C12 | C11 | N15 | 118.2° | 110.3° |
| C11 | C12 | N16 | 104.5° | 107.1° |
| C12 | C11 | H11 | 109.0° | 110.3° |
| C11 | C12 | H121 | 111.2° | 110.0° |
| C11 | C12 | H122 | 112.2° | 109.9° |
| C14 | C11 | N15 | 116.9° | 110.3° |
| C11 | C14 | C13 | 99.4° | 102.9° |
| C14 | C11 | H11 | 110.7° | 110.3° |
| C11 | C14 | H141 | 113.0° | 110.7° |
| C11 | C14 | H142 | 115.0° | 110.7° |
| C11 | N15 | H15 | 105.3° | 120.0° |
| N15 | C11 | H11 | 95.6° | 110.3° |
| C12 | N16 | C13 | 104.8° | 105.8° |
| N16 | C12 | H121 | 111.1° | 109.9° |
| N16 | C12 | H122 | 112.2° | 109.9° |
| C12 | N16 | H16 | 111.1° | 111.0° |
| C14 | C13 | N16 | 102.9° | 103.2° |
| C13 | C14 | H141 | 113.0° | 110.7° |
| C13 | C14 | H142 | 115.0° | 110.7° |
| C14 | C13 | H131 | 111.7° | 110.6° |
| C14 | C13 | H132 | 113.1° | 110.6° |
| C13 | N16 | H16 | 111.1° | 111.0° |
| N16 | C13 | H131 | 111.7° | 110.7° |
| N16 | C13 | H132 | 113.1° | 110.7° |
| C18 | C17 | C22 | 120.6° | 119.7° |
| C17 | C18 | C19 | 118.7° | 120.1° |
| C17 | C18 | O28 | 119.7° | 119.9° |
| C17 | C22 | C21 | 120.5° | 119.8° |
| C17 | C22 | H22 | 119.8° | 120.1° |
| C19 | C18 | O28 | 121.4° | 120.0° |
| C18 | C19 | C20 | 120.2° | 120.2° |
| C18 | C19 | H19 | 119.9° | 119.9° |
| C18 | O28 | H28 | 109.5° | 114.0° |
| C19 | C20 | C21 | 121.2° | 120.2° |
| C20 | C19 | H19 | 119.9° | 119.9° |
| C19 | C20 | H20 | 119.4° | 119.9° |
| C20 | C21 | C22 | 118.3° | 120.0° |
| C20 | C21 | C23 | 120.7° | 120.0° |
| C21 | C20 | H20 | 119.4° | 119.9° |
| C22 | C21 | C23 | 121.0° | 120.0° |
| C21 | C22 | H22 | 119.7° | 120.1° |
| C21 | C23 | C24 | 126.4° | 126.3° |
| C21 | C23 | N26 | 127.1° | 126.3° |
| C24 | C23 | N26 | 106.5° | 107.4° |
| C23 | C24 | C25 | 108.5° | 107.8° |
| C23 | C24 | H24 | 125.7° | 126.1° |
| C23 | N26 | N27 | 109.6° | 107.7° |
| C23 | N26 | H26 | 125.2° | 126.2° |
| C24 | C25 | N27 | 107.1° | 108.6° |
| C25 | C24 | H24 | 125.7° | 126.1° |
| C24 | C25 | H25 | 126.4° | 125.7° |
| C25 | N27 | N26 | 108.2° | 108.5° |
| N27 | C25 | H25 | 126.5° | 125.7° |
| N27 | N26 | H26 | 125.2° | 126.1° |
| H121 | C12 | H122 | 105.7° | 110.0° |
| H141 | C14 | H142 | 102.0° | 110.8° |
| H131 | C13 | H132 | 104.5° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | C06 | H01 | 180.0° | 179.7° |
| C01 | C02 | C03 | H02 | 180.0° | 180.0° |
| C01 | C02 | C03 | C04 | 0.1° | 0.1° |
| C02 | C01 | C06 | C05 | 0.1° | 0.0° |
| C02 | C01 | C06 | C07 | 179.8° | 180.0° |
| C01 | C02 | C03 | H03 | 179.9° | 179.9° |
| C06 | C01 | C02 | C03 | 0.0° | 0.0° |
| C01 | C06 | C05 | C04 | 0.1° | 0.0° |
| C01 | C06 | C05 | C07 | 179.9° | 180.0° |
| C01 | C06 | C05 | N10 | 179.6° | 180.0° |
| C01 | C06 | C07 | N09 | 179.9° | 180.0° |
| C01 | C06 | C07 | N15 | 0.4° | 0.0° |
| C06 | C01 | C02 | H02 | 180.0° | 180.0° |
| C02 | C03 | C04 | H03 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.1° | 0.1° |
| C03 | C02 | C01 | H01 | 180.0° | 179.7° |
| C02 | C03 | C04 | H04 | 179.9° | 180.0° |
| C03 | C04 | C05 | H04 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 0.0° | 0.0° |
| C03 | C04 | C05 | N10 | 179.7° | 179.9° |
| C04 | C03 | C02 | H02 | 179.9° | 179.9° |
| C04 | C05 | C06 | N10 | 179.7° | 180.0° |
| C04 | C05 | C06 | C07 | 179.8° | 180.0° |
| C04 | C05 | N10 | C08 | 179.8° | 179.9° |
| C05 | C04 | C03 | H03 | 179.8° | 179.9° |
| C05 | C06 | C07 | N09 | 0.1° | 0.0° |
| C05 | C06 | C07 | N15 | 179.4° | 180.0° |
| C06 | C05 | N10 | C08 | 0.2° | 0.1° |
| C05 | C06 | C01 | H01 | 179.9° | 179.7° |
| C06 | C05 | C04 | H04 | 180.0° | 180.0° |
| N10 | C05 | C06 | C07 | 0.6° | 0.1° |
| C05 | N10 | C08 | N09 | 0.7° | 0.2° |
| C05 | N10 | C08 | C17 | 176.5° | 180.0° |
| N10 | C05 | C04 | H04 | 0.3° | 0.0° |
| C06 | C07 | N09 | N15 | 179.5° | 180.0° |
| C06 | C07 | N09 | C08 | 0.8° | 0.0° |
| C06 | C07 | N15 | C11 | 169.3° | 180.0° |
| C07 | C06 | C01 | H01 | 0.2° | 0.3° |
| C06 | C07 | N15 | H15 | 70.8° | 0.0° |
| C07 | N09 | C08 | N10 | 1.2° | 0.1° |
| C07 | N09 | C08 | C17 | 177.2° | 180.0° |
| N09 | C07 | N15 | C11 | 10.3° | 0.0° |
| N09 | C07 | N15 | H15 | 109.7° | 179.9° |
| N15 | C07 | N09 | C08 | 179.7° | 180.0° |
| C07 | N15 | C11 | C12 | 51.4° | 86.4° |
| C07 | N15 | C11 | C14 | 179.8° | 157.8° |
| C07 | N15 | C11 | H15 | 120.0° | 180.0° |
| C07 | N15 | C11 | H11 | 63.7° | 35.7° |
| N09 | C08 | N10 | C17 | 175.8° | 179.9° |
| N09 | C08 | C17 | C18 | 170.8° | 0.1° |
| N09 | C08 | C17 | C22 | 2.9° | 179.7° |
| N10 | C08 | C17 | C18 | 5.2° | 180.0° |
| N10 | C08 | C17 | C22 | 173.0° | 0.4° |
| C08 | C17 | C18 | C22 | 167.6° | 179.7° |
| C08 | C17 | C18 | C19 | 175.8° | 180.0° |
| C08 | C17 | C18 | O28 | 8.4° | 0.0° |
| C08 | C17 | C22 | C21 | 176.0° | 179.7° |
| C08 | C17 | C22 | H22 | 4.0° | 0.0° |
| C12 | C11 | C14 | N15 | 134.1° | 118.9° |
| C12 | C11 | C14 | H11 | 118.0° | 118.9° |
| C12 | C11 | N15 | H11 | 115.1° | 122.1° |
| C11 | C12 | N16 | H121 | 120.0° | 119.4° |
| C11 | C12 | N16 | H122 | 121.8° | 119.3° |
| C12 | C11 | C14 | C13 | 35.6° | 22.0° |
| C11 | C12 | N16 | C13 | 18.0° | 25.4° |
| C12 | C11 | N15 | H15 | 171.4° | 93.6° |
| C11 | C12 | H121 | H122 | 122.0° | 121.2° |
| C12 | C11 | C14 | H141 | 155.6° | 96.4° |
| C12 | C11 | C14 | H142 | 87.8° | 140.3° |
| C11 | C12 | N16 | H16 | 102.1° | 145.8° |
| C14 | C11 | N15 | H11 | 116.5° | 122.1° |
| C14 | C11 | C12 | N16 | 11.6° | 1.2° |
| C11 | C14 | C13 | H141 | 120.0° | 118.4° |
| C11 | C14 | C13 | H142 | 123.4° | 118.3° |
| C11 | C14 | C13 | N16 | 47.0° | 37.4° |
| C14 | C11 | N15 | H15 | 60.3° | 22.1° |
| C14 | C11 | C12 | H121 | 108.4° | 118.2° |
| C14 | C11 | C12 | H122 | 133.4° | 120.6° |
| C11 | C14 | H141 | H142 | 124.0° | 123.3° |
| C11 | C14 | C13 | H131 | 73.0° | 155.9° |
| C11 | C14 | C13 | H132 | 169.4° | 81.0° |
| N15 | C11 | C12 | N16 | 145.0° | 120.2° |
| N15 | C11 | C14 | C13 | 169.7° | 97.0° |
| N15 | C11 | C12 | H121 | 25.0° | 0.8° |
| N15 | C11 | C12 | H122 | 93.2° | 120.5° |
| N15 | C11 | C14 | H141 | 70.3° | 144.7° |
| N15 | C11 | C14 | H142 | 46.3° | 21.4° |
| C12 | N16 | C13 | C14 | 41.2° | 39.2° |
| C12 | N16 | C13 | H16 | 120.0° | 120.5° |
| N16 | C12 | C11 | H11 | 107.5° | 117.7° |
| N16 | C12 | H121 | H122 | 122.0° | 121.2° |
| C12 | N16 | C13 | H131 | 78.8° | 157.6° |
| C12 | N16 | C13 | H132 | 163.6° | 79.2° |
| C14 | C13 | N16 | H131 | 120.0° | 118.4° |
| C14 | C13 | N16 | H132 | 122.4° | 118.4° |
| C13 | C14 | C11 | H11 | 82.5° | 140.9° |
| C13 | C14 | H141 | H142 | 124.0° | 123.2° |
| C14 | C13 | N16 | H16 | 78.8° | 159.7° |
| C14 | C13 | H131 | H132 | 122.7° | 123.0° |
| C13 | N16 | C12 | H121 | 138.0° | 94.1° |
| C13 | N16 | C12 | H122 | 103.9° | 144.7° |
| N16 | C13 | C14 | H141 | 167.0° | 80.9° |
| N16 | C13 | C14 | H142 | 76.4° | 155.7° |
| N16 | C13 | H131 | H132 | 122.7° | 123.2° |
| C17 | C18 | C19 | O28 | 175.7° | 180.0° |
| C17 | C18 | C19 | C20 | 4.1° | 0.1° |
| C18 | C17 | C22 | C21 | 8.2° | 0.6° |
| C18 | C17 | C22 | H22 | 171.8° | 179.7° |
| C17 | C18 | C19 | H19 | 175.9° | 180.0° |
| C17 | C18 | O28 | H28 | 30.6° | 90.0° |
| C22 | C17 | C18 | C19 | 8.2° | 0.3° |
| C22 | C17 | C18 | O28 | 176.0° | 179.7° |
| C17 | C22 | C21 | C20 | 4.0° | 0.6° |
| C17 | C22 | C21 | H22 | 180.0° | 179.7° |
| C17 | C22 | C21 | C23 | 176.0° | 179.7° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.1° | 0.1° |
| C19 | C18 | O28 | H28 | 145.1° | 90.0° |
| C18 | C19 | C20 | H20 | 179.9° | 179.9° |
| O28 | C18 | C19 | C20 | 179.8° | 179.9° |
| O28 | C18 | C19 | H19 | 0.1° | 0.0° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.0° | 0.3° |
| C19 | C20 | C21 | C23 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 180.0° | 179.7° |
| C20 | C21 | C23 | C24 | 18.4° | 0.1° |
| C20 | C21 | C23 | N26 | 160.3° | 179.7° |
| C20 | C21 | C22 | H22 | 176.0° | 179.7° |
| C21 | C20 | C19 | H19 | 179.9° | 180.0° |
| C22 | C21 | C23 | C24 | 161.6° | 179.8° |
| C22 | C21 | C23 | N26 | 19.7° | 0.0° |
| C22 | C21 | C20 | H20 | 180.0° | 179.7° |
| C21 | C23 | C24 | N26 | 178.9° | 179.8° |
| C21 | C23 | C24 | C25 | 179.4° | 180.0° |
| C21 | C23 | N26 | N27 | 179.2° | 179.8° |
| C23 | C21 | C22 | H22 | 4.0° | 0.0° |
| C23 | C21 | C20 | H20 | 0.0° | 0.0° |
| C21 | C23 | C24 | H24 | 0.7° | 0.0° |
| C21 | C23 | N26 | H26 | 0.8° | 0.0° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | N27 | 0.5° | 0.1° |
| C24 | C23 | N26 | N27 | 0.3° | 0.4° |
| C24 | C23 | N26 | H26 | 179.7° | 179.8° |
| C23 | C24 | C25 | H25 | 179.5° | 180.0° |
| N26 | C23 | C24 | C25 | 0.5° | 0.2° |
| C23 | N26 | N27 | C25 | 0.0° | 0.4° |
| C23 | N26 | N27 | H26 | 180.0° | 179.9° |
| N26 | C23 | C24 | H24 | 179.5° | 179.8° |
| C24 | C25 | N27 | H25 | 180.0° | 179.9° |
| C24 | C25 | N27 | N26 | 0.3° | 0.3° |
| N27 | C25 | C24 | H24 | 179.5° | 180.0° |
| C25 | N27 | N26 | H26 | 180.0° | 179.7° |
| N26 | N27 | C25 | H25 | 179.7° | 179.8° |
| H01 | C01 | C02 | H02 | 0.0° | 0.4° |
| H02 | C02 | C03 | H03 | 0.1° | 0.0° |
| H03 | C03 | C04 | H04 | 0.1° | 0.1° |
| H15 | N15 | C11 | H11 | 56.3° | 144.3° |
| H11 | C11 | C12 | H121 | 132.5° | 122.9° |
| H11 | C11 | C12 | H122 | 14.3° | 1.6° |
| H11 | C11 | C14 | H141 | 37.6° | 22.6° |
| H11 | C11 | C14 | H142 | 154.2° | 100.8° |
| H121 | C12 | N16 | H16 | 18.0° | 26.4° |
| H122 | C12 | N16 | H16 | 136.1° | 94.8° |
| H141 | C14 | C13 | H131 | 47.0° | 37.5° |
| H141 | C14 | C13 | H132 | 70.6° | 160.6° |
| H142 | C14 | C13 | H131 | 163.6° | 85.8° |
| H142 | C14 | C13 | H132 | 46.0° | 37.3° |
| H16 | N16 | C13 | H131 | 161.2° | 81.9° |
| H16 | N16 | C13 | H132 | 43.6° | 41.3° |
| H19 | C19 | C20 | H20 | 0.1° | 0.0° |
| H24 | C24 | C25 | H25 | 0.5° | 0.0° |
