QWM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C43 | sing | 1.53Å | 1.53Å | |
| C14 | C40 | sing | 1.53Å | 1.53Å | |
| C14 | C12 | sing | 1.53Å | 1.53Å | |
| C43 | C40 | sing | 1.53Å | 1.53Å | |
| C22 | C24 | doub | 1.38Å | 1.36Å | Aromatic |
| C22 | C20 | sing | 1.39Å | 1.36Å | Aromatic |
| C36 | C12 | sing | 1.53Å | 1.53Å | |
| N07 | C12 | sing | 1.47Å | 1.46Å | |
| N07 | C04 | sing | 1.38Å | 1.48Å | |
| C24 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| N05 | C04 | doub | 1.33Å | 1.34Å | Aromatic |
| N05 | C06 | sing | 1.33Å | 1.33Å | Aromatic |
| C04 | N03 | sing | 1.33Å | 1.33Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C06 | sing | 1.48Å | 1.40Å | |
| C11 | N18 | doub | 1.33Å | 1.36Å | Aromatic |
| C06 | N01 | doub | 1.33Å | 1.33Å | Aromatic |
| N03 | C02 | doub | 1.33Å | 1.33Å | Aromatic |
| C19 | N18 | sing | 1.32Å | 1.36Å | Aromatic |
| C19 | C26 | sing | 1.51Å | 1.53Å | |
| N01 | C02 | sing | 1.33Å | 1.33Å | Aromatic |
| C02 | N09 | sing | 1.38Å | 1.47Å | |
| F29 | C26 | sing | 1.40Å | 1.36Å | |
| N09 | C16 | sing | 1.47Å | 1.45Å | |
| C26 | F28 | sing | 1.40Å | 1.37Å | |
| C26 | F27 | sing | 1.40Å | 1.37Å | |
| C16 | C30 | sing | 1.53Å | 1.53Å | |
| C16 | C34 | sing | 1.53Å | 1.53Å | |
| C46 | C34 | sing | 1.53Å | 1.53Å | |
| C46 | C49 | sing | 1.53Å | 1.53Å | |
| C34 | C49 | sing | 1.53Å | 1.53Å | |
| C14 | H1 | sing | 1.09Å | 1.10Å | |
| C20 | H2 | sing | 1.08Å | 1.08Å | |
| C22 | H3 | sing | 1.08Å | 1.08Å | |
| C24 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C30 | H7 | sing | 1.09Å | 1.10Å | |
| C30 | H8 | sing | 1.09Å | 1.10Å | |
| C30 | H9 | sing | 1.09Å | 1.10Å | |
| C34 | H10 | sing | 1.09Å | 1.10Å | |
| C36 | H11 | sing | 1.09Å | 1.10Å | |
| C36 | H12 | sing | 1.09Å | 1.10Å | |
| C36 | H13 | sing | 1.09Å | 1.10Å | |
| C40 | H14 | sing | 1.09Å | 1.10Å | |
| C40 | H15 | sing | 1.09Å | 1.10Å | |
| C43 | H16 | sing | 1.09Å | 1.10Å | |
| C43 | H17 | sing | 1.09Å | 1.10Å | |
| C46 | H18 | sing | 1.09Å | 1.10Å | |
| C46 | H19 | sing | 1.09Å | 1.10Å | |
| C49 | H20 | sing | 1.09Å | 1.10Å | |
| C49 | H21 | sing | 1.09Å | 1.10Å | |
| N07 | H22 | sing | 0.97Å | 1.00Å | |
| N09 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C43 | C14 | C40 | 60.0° | 60.0° |
| C43 | C14 | C12 | 115.4° | 117.5° |
| C14 | C43 | C40 | 60.0° | 60.0° |
| C43 | C14 | H1 | 117.8° | 117.5° |
| C14 | C43 | H16 | 120.0° | 117.5° |
| C14 | C43 | H17 | 120.0° | 117.5° |
| C40 | C14 | C12 | 115.2° | 117.5° |
| C14 | C40 | C43 | 60.1° | 60.0° |
| C40 | C14 | H1 | 117.8° | 117.4° |
| C14 | C40 | H14 | 120.0° | 117.5° |
| C14 | C40 | H15 | 120.0° | 117.5° |
| C14 | C12 | C36 | 109.3° | 109.4° |
| C14 | C12 | N07 | 110.0° | 109.5° |
| C12 | C14 | H1 | 117.8° | 115.6° |
| C14 | C12 | H5 | 108.9° | 109.5° |
| C43 | C40 | H14 | 120.0° | 117.5° |
| C43 | C40 | H15 | 120.0° | 117.5° |
| C40 | C43 | H16 | 120.0° | 117.5° |
| C40 | C43 | H17 | 120.0° | 117.5° |
| C24 | C22 | C20 | 119.8° | 118.5° |
| C22 | C24 | C11 | 120.5° | 119.1° |
| C24 | C22 | H3 | 120.1° | 120.8° |
| C22 | C24 | H4 | 119.8° | 120.5° |
| C22 | C20 | C19 | 119.6° | 119.3° |
| C22 | C20 | H2 | 120.2° | 120.4° |
| C20 | C22 | H3 | 120.1° | 120.7° |
| C36 | C12 | N07 | 109.8° | 109.4° |
| C36 | C12 | H5 | 108.9° | 109.5° |
| C12 | C36 | H11 | 109.5° | 109.5° |
| C12 | C36 | H12 | 109.5° | 109.5° |
| C12 | C36 | H13 | 109.5° | 109.4° |
| C12 | N07 | C04 | 120.1° | 120.0° |
| N07 | C12 | H5 | 109.9° | 109.5° |
| C12 | N07 | H22 | 106.8° | 120.0° |
| N07 | C04 | N05 | 120.0° | 120.0° |
| N07 | C04 | N03 | 120.0° | 120.0° |
| C04 | N07 | H22 | 106.7° | 120.0° |
| C24 | C11 | C06 | 120.9° | 119.7° |
| C24 | C11 | N18 | 119.6° | 120.6° |
| C11 | C24 | H4 | 119.8° | 120.5° |
| C04 | N05 | C06 | 120.1° | 120.0° |
| N05 | C04 | N03 | 120.0° | 120.0° |
| N05 | C06 | C11 | 120.6° | 120.0° |
| N05 | C06 | N01 | 119.8° | 120.0° |
| C04 | N03 | C02 | 119.8° | 120.0° |
| C20 | C19 | N18 | 120.6° | 120.9° |
| C20 | C19 | C26 | 119.8° | 119.6° |
| C19 | C20 | H2 | 120.2° | 120.3° |
| C06 | C11 | N18 | 119.5° | 119.7° |
| C11 | C06 | N01 | 119.6° | 120.0° |
| C11 | N18 | C19 | 119.9° | 121.6° |
| C06 | N01 | C02 | 120.3° | 120.0° |
| N03 | C02 | N01 | 120.1° | 120.0° |
| N03 | C02 | N09 | 120.4° | 120.0° |
| N18 | C19 | C26 | 119.5° | 119.5° |
| C19 | C26 | F29 | 109.0° | 109.5° |
| C19 | C26 | F28 | 108.5° | 109.5° |
| C19 | C26 | F27 | 109.8° | 109.5° |
| N01 | C02 | N09 | 119.6° | 120.0° |
| C02 | N09 | C16 | 120.2° | 120.0° |
| C02 | N09 | H23 | 106.7° | 120.0° |
| F29 | C26 | F28 | 110.0° | 109.5° |
| F29 | C26 | F27 | 110.1° | 109.5° |
| N09 | C16 | C30 | 110.0° | 109.5° |
| N09 | C16 | C34 | 108.3° | 109.5° |
| N09 | C16 | H6 | 110.4° | 109.4° |
| C16 | N09 | H23 | 106.7° | 120.0° |
| F28 | C26 | F27 | 109.4° | 109.5° |
| C30 | C16 | C34 | 109.5° | 109.5° |
| C30 | C16 | H6 | 109.3° | 109.5° |
| C16 | C30 | H7 | 109.5° | 109.5° |
| C16 | C30 | H8 | 109.5° | 109.5° |
| C16 | C30 | H9 | 109.4° | 109.5° |
| C16 | C34 | C46 | 114.6° | 117.5° |
| C16 | C34 | C49 | 116.0° | 117.5° |
| C34 | C16 | H6 | 109.3° | 109.5° |
| C16 | C34 | H10 | 117.8° | 115.5° |
| C34 | C46 | C49 | 59.9° | 60.0° |
| C46 | C34 | C49 | 60.1° | 60.0° |
| C46 | C34 | H10 | 117.8° | 117.6° |
| C34 | C46 | H18 | 120.0° | 117.5° |
| C34 | C46 | H19 | 120.0° | 117.5° |
| C46 | C49 | C34 | 60.0° | 60.0° |
| C49 | C46 | H18 | 120.0° | 117.5° |
| C49 | C46 | H19 | 120.0° | 117.4° |
| C46 | C49 | H20 | 120.0° | 117.6° |
| C46 | C49 | H21 | 120.0° | 117.5° |
| C49 | C34 | H10 | 117.8° | 117.5° |
| C34 | C49 | H20 | 120.0° | 117.6° |
| C34 | C49 | H21 | 120.0° | 117.5° |
| H7 | C30 | H8 | 109.5° | 109.5° |
| H7 | C30 | H9 | 109.5° | 109.4° |
| H8 | C30 | H9 | 109.5° | 109.5° |
| H11 | C36 | H12 | 109.5° | 109.4° |
| H11 | C36 | H13 | 109.5° | 109.5° |
| H12 | C36 | H13 | 109.4° | 109.4° |
| H14 | C40 | H15 | 109.5° | 115.6° |
| H16 | C43 | H17 | 109.4° | 115.6° |
| H18 | C46 | H19 | 109.5° | 115.6° |
| H20 | C49 | H21 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C43 | C14 | C40 | C12 | 106.0° | 107.5° |
| C43 | C14 | C40 | H1 | 107.7° | 107.5° |
| C43 | C14 | C12 | H1 | 146.6° | 145.8° |
| C14 | C43 | C40 | H16 | 109.5° | 107.5° |
| C14 | C43 | C40 | H17 | 109.5° | 107.5° |
| C43 | C14 | C12 | C36 | 70.1° | 60.1° |
| C43 | C14 | C12 | N07 | 169.3° | 180.0° |
| C43 | C14 | C12 | H5 | 48.9° | 60.0° |
| C43 | C14 | C40 | H14 | 109.5° | 107.5° |
| C43 | C14 | C40 | H15 | 109.5° | 107.5° |
| C14 | C43 | H16 | H17 | 144.7° | 145.7° |
| C40 | C14 | C12 | H1 | 146.3° | 145.6° |
| C40 | C14 | C12 | C36 | 137.2° | 128.7° |
| C40 | C14 | C12 | N07 | 102.2° | 111.4° |
| C40 | C14 | C12 | H5 | 18.3° | 8.6° |
| C14 | C40 | H14 | H15 | 144.7° | 145.6° |
| C14 | C12 | C36 | N07 | 120.7° | 120.0° |
| C14 | C12 | C36 | H5 | 118.9° | 120.0° |
| C14 | C12 | N07 | H5 | 119.9° | 120.1° |
| C14 | C12 | N07 | C04 | 90.4° | 155.0° |
| C14 | C12 | C36 | H11 | 180.0° | 60.0° |
| C14 | C12 | C36 | H12 | 60.0° | 180.0° |
| C14 | C12 | C36 | H13 | 60.0° | 60.0° |
| C12 | C14 | C40 | H14 | 3.5° | 0.0° |
| C12 | C14 | C40 | H15 | 144.5° | 145.0° |
| C12 | C14 | C43 | H16 | 144.8° | 145.1° |
| C12 | C14 | C43 | H17 | 3.8° | 0.0° |
| C14 | C12 | N07 | H22 | 148.1° | 25.0° |
| C43 | C40 | H14 | H15 | 144.7° | 145.8° |
| C40 | C43 | H16 | H17 | 144.7° | 145.7° |
| C24 | C22 | C20 | H3 | 180.0° | 180.0° |
| C22 | C24 | C11 | H4 | 180.0° | 179.9° |
| C24 | C22 | C20 | C19 | 0.0° | 0.3° |
| C22 | C24 | C11 | C06 | 179.8° | 180.0° |
| C22 | C24 | C11 | N18 | 0.1° | 0.3° |
| C24 | C22 | C20 | H2 | 180.0° | 180.0° |
| C20 | C22 | C24 | C11 | 0.0° | 0.0° |
| C22 | C20 | C19 | H2 | 180.0° | 179.7° |
| C22 | C20 | C19 | N18 | 0.0° | 0.3° |
| C22 | C20 | C19 | C26 | 179.9° | 179.7° |
| C20 | C22 | C24 | H4 | 180.0° | 180.0° |
| C36 | C12 | N07 | H5 | 119.8° | 120.0° |
| C36 | C12 | N07 | C04 | 149.3° | 85.0° |
| C36 | C12 | C14 | H1 | 76.5° | 85.7° |
| C12 | C36 | H11 | H12 | 120.0° | 120.0° |
| C12 | C36 | H11 | H13 | 120.0° | 120.0° |
| C12 | C36 | H12 | H13 | 120.0° | 120.0° |
| C36 | C12 | N07 | H22 | 27.8° | 95.0° |
| C12 | N07 | C04 | H22 | 121.5° | 180.0° |
| C12 | N07 | C04 | N05 | 179.2° | 0.0° |
| C12 | N07 | C04 | N03 | 1.3° | 180.0° |
| N07 | C12 | C14 | H1 | 44.1° | 34.2° |
| N07 | C12 | C36 | H11 | 59.3° | 60.0° |
| N07 | C12 | C36 | H12 | 179.3° | 60.0° |
| N07 | C12 | C36 | H13 | 60.7° | 180.0° |
| N07 | C04 | N05 | N03 | 179.6° | 180.0° |
| N07 | C04 | N05 | C06 | 180.0° | 179.7° |
| N07 | C04 | N03 | C02 | 179.9° | 180.0° |
| C04 | N07 | C12 | H5 | 29.5° | 35.0° |
| C24 | C11 | C06 | N05 | 29.1° | 0.3° |
| C24 | C11 | C06 | N18 | 179.8° | 179.7° |
| C24 | C11 | C06 | N01 | 151.0° | 179.7° |
| C24 | C11 | N18 | C19 | 0.1° | 0.3° |
| C11 | C24 | C22 | H3 | 180.0° | 180.0° |
| C04 | N05 | C06 | C11 | 179.9° | 179.7° |
| C04 | N05 | C06 | N01 | 0.2° | 0.3° |
| N05 | C04 | N03 | C02 | 0.3° | 0.0° |
| N05 | C04 | N07 | H22 | 59.3° | 179.9° |
| C06 | N05 | C04 | N03 | 0.4° | 0.3° |
| N05 | C06 | C11 | N01 | 179.8° | 180.0° |
| N05 | C06 | C11 | N18 | 150.6° | 180.0° |
| N05 | C06 | N01 | C02 | 0.0° | 0.0° |
| C04 | N03 | C02 | N01 | 0.1° | 0.3° |
| C04 | N03 | C02 | N09 | 179.7° | 180.0° |
| N03 | C04 | N07 | H22 | 120.3° | 0.0° |
| C20 | C19 | N18 | C11 | 0.1° | 0.1° |
| C20 | C19 | N18 | C26 | 179.9° | 179.9° |
| C20 | C19 | C26 | F29 | 35.8° | 55.0° |
| C20 | C19 | C26 | F28 | 84.0° | 175.0° |
| C20 | C19 | C26 | F27 | 156.5° | 65.0° |
| C19 | C20 | C22 | H3 | 180.0° | 179.7° |
| C06 | C11 | N18 | C19 | 179.9° | 180.0° |
| C11 | C06 | N01 | C02 | 179.8° | 180.0° |
| C06 | C11 | C24 | H4 | 0.1° | 0.0° |
| N18 | C11 | C06 | N01 | 29.2° | 0.0° |
| C11 | N18 | C19 | C26 | 180.0° | 180.0° |
| N18 | C11 | C24 | H4 | 179.9° | 179.8° |
| C06 | N01 | C02 | N03 | 0.1° | 0.3° |
| C06 | N01 | C02 | N09 | 179.9° | 180.0° |
| N03 | C02 | N01 | N09 | 179.7° | 179.7° |
| N03 | C02 | N09 | C16 | 3.5° | 179.7° |
| N03 | C02 | N09 | H23 | 125.0° | 0.2° |
| N18 | C19 | C26 | F29 | 144.2° | 125.0° |
| N18 | C19 | C26 | F28 | 95.9° | 5.0° |
| N18 | C19 | C26 | F27 | 23.6° | 115.0° |
| N18 | C19 | C20 | H2 | 180.0° | 179.9° |
| C19 | C26 | F29 | F28 | 118.9° | 120.0° |
| C19 | C26 | F29 | F27 | 120.5° | 120.0° |
| C19 | C26 | F28 | F27 | 119.7° | 120.0° |
| C26 | C19 | C20 | H2 | 0.1° | 0.0° |
| N01 | C02 | N09 | C16 | 176.8° | 0.0° |
| N01 | C02 | N09 | H23 | 55.3° | 180.0° |
| C02 | N09 | C16 | H23 | 121.5° | 180.0° |
| C02 | N09 | C16 | C30 | 144.5° | 85.0° |
| C02 | N09 | C16 | C34 | 95.9° | 155.0° |
| C02 | N09 | C16 | H6 | 23.7° | 35.0° |
| F29 | C26 | F28 | F27 | 121.0° | 120.0° |
| N09 | C16 | C30 | C34 | 118.9° | 120.0° |
| N09 | C16 | C30 | H6 | 121.4° | 120.0° |
| N09 | C16 | C34 | H6 | 120.4° | 120.0° |
| N09 | C16 | C34 | C46 | 124.3° | 111.4° |
| N09 | C16 | C34 | C49 | 168.5° | 180.0° |
| N09 | C16 | C30 | H7 | 180.0° | 60.0° |
| N09 | C16 | C30 | H8 | 60.0° | 60.0° |
| N09 | C16 | C30 | H9 | 60.0° | 180.0° |
| N09 | C16 | C34 | H10 | 20.9° | 34.4° |
| C30 | C16 | C34 | H6 | 119.7° | 120.0° |
| C30 | C16 | C34 | C46 | 115.8° | 128.6° |
| C30 | C16 | C34 | C49 | 48.6° | 60.0° |
| C16 | C30 | H7 | H8 | 120.0° | 120.0° |
| C16 | C30 | H7 | H9 | 120.0° | 120.0° |
| C16 | C30 | H8 | H9 | 120.0° | 120.0° |
| C30 | C16 | C34 | H10 | 99.0° | 85.6° |
| C30 | C16 | N09 | H23 | 94.0° | 95.0° |
| C16 | C34 | C46 | C49 | 107.0° | 107.5° |
| C16 | C34 | C46 | H10 | 145.2° | 145.1° |
| C16 | C34 | C49 | H10 | 147.6° | 144.9° |
| C34 | C16 | C30 | H7 | 61.2° | 60.0° |
| C34 | C16 | C30 | H8 | 58.9° | 180.0° |
| C34 | C16 | C30 | H9 | 178.8° | 60.0° |
| C16 | C34 | C46 | H18 | 2.4° | 0.0° |
| C16 | C34 | C46 | H19 | 143.5° | 145.1° |
| C16 | C34 | C49 | H20 | 4.8° | 145.0° |
| C16 | C34 | C49 | H21 | 145.8° | 0.0° |
| C34 | C16 | N09 | H23 | 25.6° | 25.0° |
| C34 | C46 | C49 | H18 | 109.4° | 107.5° |
| C34 | C46 | C49 | H19 | 109.5° | 107.5° |
| C46 | C34 | C49 | H10 | 107.7° | 107.6° |
| C46 | C34 | C16 | H6 | 3.9° | 8.6° |
| C34 | C46 | H18 | H19 | 144.8° | 145.7° |
| C34 | C46 | C49 | H20 | 109.4° | 107.5° |
| C34 | C46 | C49 | H21 | 109.5° | 107.5° |
| C49 | C46 | H18 | H19 | 144.8° | 145.7° |
| C46 | C49 | H20 | H21 | 144.8° | 145.7° |
| C49 | C34 | C16 | H6 | 71.2° | 60.1° |
| C34 | C49 | H20 | H21 | 144.7° | 145.7° |
| H1 | C14 | C12 | H5 | 164.5° | 154.3° |
| H1 | C14 | C40 | H14 | 142.8° | 145.0° |
| H1 | C14 | C40 | H15 | 1.8° | 0.0° |
| H1 | C14 | C43 | H16 | 1.8° | 0.1° |
| H1 | C14 | C43 | H17 | 142.8° | 145.1° |
| H2 | C20 | C22 | H3 | 0.0° | 0.0° |
| H3 | C22 | C24 | H4 | 0.0° | 0.1° |
| H5 | C12 | C36 | H11 | 61.1° | 180.0° |
| H5 | C12 | C36 | H12 | 58.9° | 59.9° |
| H5 | C12 | C36 | H13 | 178.9° | 60.0° |
| H5 | C12 | N07 | H22 | 92.0° | 145.1° |
| H6 | C16 | C30 | H7 | 58.6° | 180.0° |
| H6 | C16 | C30 | H8 | 178.6° | 60.0° |
| H6 | C16 | C30 | H9 | 61.4° | 60.1° |
| H6 | C16 | C34 | H10 | 141.2° | 154.3° |
| H6 | C16 | N09 | H23 | 145.2° | 145.0° |
| H7 | C30 | H8 | H9 | 120.0° | 120.0° |
| H10 | C34 | C46 | H18 | 142.7° | 145.1° |
| H10 | C34 | C46 | H19 | 1.7° | 0.0° |
| H10 | C34 | C49 | H20 | 142.8° | 0.0° |
| H10 | C34 | C49 | H21 | 1.8° | 145.0° |
| H11 | C36 | H12 | H13 | 120.0° | 120.0° |
| H14 | C40 | C43 | H16 | 141.1° | 145.0° |
| H14 | C40 | C43 | H17 | 0.0° | 0.0° |
| H15 | C40 | C43 | H16 | 0.0° | 0.1° |
| H15 | C40 | C43 | H17 | 141.0° | 145.1° |
| H18 | C46 | C49 | H20 | 0.0° | 145.0° |
| H18 | C46 | C49 | H21 | 141.1° | 0.0° |
| H19 | C46 | C49 | H20 | 141.1° | 0.1° |
| H19 | C46 | C49 | H21 | 0.0° | 145.1° |
