QV2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | doub | 1.21Å | 1.21Å | |
| C03 | C02 | sing | 1.50Å | 1.52Å | |
| C03 | C04 | sing | 1.53Å | 1.56Å | |
| C02 | C07 | sing | 1.40Å | 1.61Å | |
| C04 | C05 | sing | 1.53Å | 1.57Å | |
| C10 | C11 | sing | 1.54Å | 1.66Å | |
| C10 | C09 | sing | 1.54Å | 1.37Å | |
| C11 | C12 | sing | 1.54Å | 1.36Å | |
| C12 | C08 | sing | 1.54Å | 1.61Å | |
| C07 | C08 | sing | 1.50Å | 1.55Å | |
| C07 | C06 | doub | 1.35Å | 1.51Å | |
| C09 | C08 | sing | 1.55Å | 1.59Å | |
| C08 | N13 | sing | 1.45Å | 1.50Å | |
| C05 | C06 | sing | 1.51Å | 1.57Å | |
| C06 | N15 | sing | 1.37Å | 1.41Å | |
| N13 | C14 | doub | 1.30Å | 1.48Å | |
| N15 | C14 | sing | 1.38Å | 1.49Å | |
| C14 | N16 | sing | 1.38Å | 1.51Å | |
| N18 | C17 | doub | 1.31Å | 1.31Å | Aromatic |
| N18 | C19 | sing | 1.36Å | 1.39Å | Aromatic |
| N16 | C17 | sing | 1.38Å | 1.45Å | |
| C17 | O21 | sing | 1.34Å | 1.39Å | Aromatic |
| C25 | C19 | doub | 1.40Å | 1.45Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.44Å | Aromatic |
| C19 | C20 | sing | 1.40Å | 1.38Å | Aromatic |
| C24 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| O21 | C20 | sing | 1.35Å | 1.37Å | Aromatic |
| C20 | C22 | doub | 1.38Å | 1.45Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.45Å | Aromatic |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C22 | H3 | sing | 1.08Å | 1.08Å | |
| C24 | H4 | sing | 1.08Å | 1.08Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| C05 | H9 | sing | 1.09Å | 1.10Å | |
| C05 | H10 | sing | 1.09Å | 1.10Å | |
| C09 | H13 | sing | 1.09Å | 1.10Å | |
| C09 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.08Å | 1.08Å | |
| C25 | H20 | sing | 1.08Å | 1.08Å | |
| N15 | H21 | sing | 0.97Å | 1.00Å | |
| N16 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 119.6° | 119.4° |
| O01 | C02 | C07 | 121.6° | 119.5° |
| C02 | C03 | C04 | 111.9° | 109.1° |
| C03 | C02 | C07 | 118.8° | 121.1° |
| C02 | C03 | H5 | 108.8° | 109.6° |
| C02 | C03 | H6 | 108.9° | 109.6° |
| C03 | C04 | C05 | 112.5° | 108.5° |
| C04 | C03 | H5 | 108.9° | 109.5° |
| C04 | C03 | H6 | 108.9° | 109.5° |
| C03 | C04 | H7 | 108.7° | 109.7° |
| C03 | C04 | H8 | 108.7° | 109.6° |
| C02 | C07 | C08 | 120.0° | 119.1° |
| C02 | C07 | C06 | 116.5° | 121.0° |
| C04 | C05 | C06 | 113.9° | 109.7° |
| C05 | C04 | H7 | 108.7° | 109.7° |
| C05 | C04 | H8 | 108.7° | 109.6° |
| C04 | C05 | H9 | 108.3° | 109.4° |
| C04 | C05 | H10 | 108.3° | 109.4° |
| C11 | C10 | C09 | 106.1° | 106.6° |
| C10 | C11 | C12 | 105.2° | 106.6° |
| C11 | C10 | H1 | 110.3° | 110.0° |
| C11 | C10 | H2 | 110.3° | 110.1° |
| C10 | C11 | H15 | 110.5° | 110.0° |
| C10 | C11 | H16 | 110.5° | 110.0° |
| C10 | C09 | C08 | 106.1° | 104.2° |
| C09 | C10 | H1 | 110.3° | 110.0° |
| C09 | C10 | H2 | 110.3° | 110.0° |
| C10 | C09 | H13 | 110.3° | 110.5° |
| C10 | C09 | H14 | 110.3° | 110.5° |
| C11 | C12 | C08 | 105.2° | 104.2° |
| C12 | C11 | H15 | 110.5° | 110.1° |
| C12 | C11 | H16 | 110.5° | 110.1° |
| C11 | C12 | H17 | 110.5° | 110.5° |
| C11 | C12 | H18 | 110.5° | 110.5° |
| C12 | C08 | C07 | 107.0° | 109.9° |
| C12 | C08 | C09 | 105.1° | 103.3° |
| C12 | C08 | N13 | 107.7° | 110.5° |
| C08 | C12 | H17 | 110.5° | 110.5° |
| C08 | C12 | H18 | 110.5° | 110.4° |
| C08 | C07 | C06 | 119.3° | 119.9° |
| C07 | C08 | C09 | 128.4° | 109.8° |
| C07 | C08 | N13 | 115.0° | 112.5° |
| C07 | C06 | C05 | 119.4° | 121.2° |
| C07 | C06 | N15 | 120.1° | 119.6° |
| C09 | C08 | N13 | 91.8° | 110.4° |
| C08 | C09 | H13 | 110.3° | 110.5° |
| C08 | C09 | H14 | 110.3° | 110.5° |
| C08 | N13 | C14 | 121.6° | 122.3° |
| C05 | C06 | N15 | 117.8° | 119.2° |
| C06 | C05 | H9 | 108.3° | 109.5° |
| C06 | C05 | H10 | 108.4° | 109.5° |
| C06 | N15 | C14 | 120.7° | 120.3° |
| C06 | N15 | H21 | 119.7° | 119.8° |
| N13 | C14 | N15 | 120.2° | 121.0° |
| N13 | C14 | N16 | 121.1° | 119.5° |
| N15 | C14 | N16 | 118.7° | 119.5° |
| C14 | N15 | H21 | 119.7° | 119.9° |
| C14 | N16 | C17 | 122.9° | 120.0° |
| C14 | N16 | H22 | 118.6° | 120.0° |
| C17 | N18 | C19 | 109.0° | 108.7° |
| N18 | C17 | N16 | 127.0° | 124.9° |
| N18 | C17 | O21 | 108.6° | 110.1° |
| N18 | C19 | C25 | 132.3° | 133.7° |
| N18 | C19 | C20 | 107.7° | 106.6° |
| N16 | C17 | O21 | 124.4° | 125.0° |
| C17 | N16 | H22 | 118.6° | 120.0° |
| C17 | O21 | C20 | 108.3° | 108.2° |
| C19 | C25 | C24 | 119.8° | 119.8° |
| C25 | C19 | C20 | 120.0° | 119.6° |
| C19 | C25 | H20 | 120.1° | 120.1° |
| C25 | C24 | C23 | 120.1° | 120.4° |
| C25 | C24 | H4 | 120.0° | 119.8° |
| C24 | C25 | H20 | 120.1° | 120.1° |
| C19 | C20 | O21 | 106.3° | 106.4° |
| C19 | C20 | C22 | 120.5° | 119.9° |
| C24 | C23 | C22 | 120.1° | 120.5° |
| C23 | C24 | H4 | 120.0° | 119.8° |
| C24 | C23 | H19 | 120.0° | 119.7° |
| O21 | C20 | C22 | 133.2° | 133.8° |
| C20 | C22 | C23 | 119.6° | 119.9° |
| C20 | C22 | H3 | 120.2° | 120.1° |
| C23 | C22 | H3 | 120.2° | 120.1° |
| C22 | C23 | H19 | 120.0° | 119.8° |
| H1 | C10 | H2 | 109.5° | 110.1° |
| H5 | C03 | H6 | 109.5° | 109.6° |
| H7 | C04 | H8 | 109.5° | 109.8° |
| H9 | C05 | H10 | 109.5° | 109.4° |
| H13 | C09 | H14 | 109.5° | 110.5° |
| H15 | C11 | H16 | 109.5° | 110.0° |
| H17 | C12 | H18 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | C07 | 179.3° | 180.0° |
| O01 | C02 | C03 | C04 | 138.1° | 151.4° |
| O01 | C02 | C07 | C08 | 46.2° | 0.1° |
| O01 | C02 | C07 | C06 | 157.1° | 179.6° |
| O01 | C02 | C03 | H5 | 17.7° | 88.7° |
| O01 | C02 | C03 | H6 | 101.5° | 31.6° |
| C02 | C03 | C04 | H5 | 120.3° | 119.9° |
| C02 | C03 | C04 | H6 | 120.4° | 119.9° |
| C02 | C03 | C04 | C05 | 55.6° | 56.7° |
| C03 | C02 | C07 | C08 | 134.5° | 179.8° |
| C03 | C02 | C07 | C06 | 22.2° | 0.4° |
| C02 | C03 | H5 | H6 | 118.9° | 120.3° |
| C02 | C03 | C04 | H7 | 64.9° | 176.5° |
| C02 | C03 | C04 | H8 | 176.0° | 63.0° |
| C04 | C03 | C02 | C07 | 41.3° | 28.6° |
| C03 | C04 | C05 | H7 | 120.5° | 119.8° |
| C03 | C04 | C05 | H8 | 120.4° | 119.6° |
| C03 | C04 | C05 | C06 | 50.9° | 57.8° |
| C04 | C03 | H5 | H6 | 118.9° | 120.1° |
| C03 | C04 | H7 | H8 | 118.6° | 120.4° |
| C03 | C04 | C05 | H9 | 171.6° | 62.3° |
| C03 | C04 | C05 | H10 | 69.8° | 177.8° |
| C02 | C07 | C08 | C12 | 64.9° | 72.4° |
| C02 | C07 | C08 | C06 | 156.1° | 179.7° |
| C02 | C07 | C08 | C09 | 61.1° | 40.6° |
| C02 | C07 | C08 | N13 | 175.5° | 164.0° |
| C02 | C07 | C06 | C05 | 16.9° | 0.3° |
| C02 | C07 | C06 | N15 | 177.8° | 179.5° |
| C07 | C02 | C03 | H5 | 161.6° | 91.3° |
| C07 | C02 | C03 | H6 | 79.1° | 148.4° |
| C04 | C05 | C06 | C07 | 31.8° | 30.2° |
| C04 | C05 | C06 | H9 | 120.6° | 120.1° |
| C04 | C05 | C06 | H10 | 120.7° | 120.0° |
| C04 | C05 | C06 | N15 | 166.8° | 149.7° |
| C05 | C04 | C03 | H5 | 175.9° | 63.2° |
| C05 | C04 | C03 | H6 | 64.8° | 176.6° |
| C05 | C04 | H7 | H8 | 118.6° | 120.5° |
| C04 | C05 | H9 | H10 | 117.9° | 119.9° |
| C11 | C10 | C09 | H1 | 119.5° | 119.3° |
| C11 | C10 | C09 | H2 | 119.5° | 119.3° |
| C10 | C11 | C12 | H15 | 119.3° | 119.3° |
| C10 | C11 | C12 | H16 | 119.3° | 119.3° |
| C10 | C11 | C12 | C08 | 31.1° | 23.1° |
| C11 | C10 | C09 | C08 | 23.6° | 23.2° |
| C11 | C10 | H1 | H2 | 121.6° | 121.5° |
| C11 | C10 | C09 | H13 | 143.0° | 95.5° |
| C11 | C10 | C09 | H14 | 95.9° | 141.8° |
| C10 | C11 | H15 | H16 | 122.0° | 121.3° |
| C10 | C11 | C12 | H17 | 150.4° | 95.5° |
| C10 | C11 | C12 | H18 | 88.2° | 141.8° |
| C09 | C10 | C11 | C12 | 37.2° | 0.0° |
| C10 | C09 | C08 | C12 | 6.0° | 37.4° |
| C10 | C09 | C08 | C07 | 120.8° | 154.6° |
| C10 | C09 | C08 | H13 | 119.4° | 118.7° |
| C10 | C09 | C08 | H14 | 119.5° | 118.7° |
| C10 | C09 | C08 | N13 | 114.9° | 80.8° |
| C09 | C10 | H1 | H2 | 121.6° | 121.4° |
| C10 | C09 | H13 | H14 | 121.6° | 122.7° |
| C09 | C10 | C11 | H15 | 82.1° | 119.4° |
| C09 | C10 | C11 | H16 | 156.5° | 119.3° |
| C11 | C12 | C08 | H17 | 119.3° | 118.7° |
| C11 | C12 | C08 | H18 | 119.3° | 118.7° |
| C11 | C12 | C08 | C07 | 157.1° | 154.5° |
| C11 | C12 | C08 | C09 | 18.1° | 37.4° |
| C11 | C12 | C08 | N13 | 78.8° | 80.7° |
| C12 | C11 | C10 | H1 | 82.2° | 119.2° |
| C12 | C11 | C10 | H2 | 156.7° | 119.3° |
| C12 | C11 | H15 | H16 | 122.0° | 121.5° |
| C11 | C12 | H17 | H18 | 122.0° | 122.7° |
| C12 | C08 | C07 | C09 | 126.1° | 113.0° |
| C12 | C08 | C07 | N13 | 119.5° | 123.6° |
| C12 | C08 | C07 | C06 | 139.0° | 107.3° |
| C12 | C08 | C09 | N13 | 108.9° | 118.2° |
| C12 | C08 | N13 | C14 | 128.3° | 107.1° |
| C12 | C08 | C09 | H13 | 125.5° | 81.3° |
| C12 | C08 | C09 | H14 | 113.4° | 156.1° |
| C08 | C12 | C11 | H15 | 88.2° | 96.1° |
| C08 | C12 | C11 | H16 | 150.5° | 142.4° |
| C08 | C12 | H17 | H18 | 122.0° | 122.6° |
| C07 | C08 | C09 | N13 | 124.3° | 124.6° |
| C08 | C07 | C06 | C05 | 140.0° | 179.4° |
| C08 | C07 | C06 | N15 | 20.9° | 0.8° |
| C07 | C08 | N13 | C14 | 9.2° | 16.2° |
| C07 | C08 | C09 | H13 | 1.4° | 35.9° |
| C07 | C08 | C09 | H14 | 119.7° | 86.7° |
| C07 | C08 | C12 | H17 | 83.6° | 35.9° |
| C07 | C08 | C12 | H18 | 37.8° | 86.8° |
| C06 | C07 | C08 | C09 | 94.9° | 139.7° |
| C06 | C07 | C08 | N13 | 19.4° | 16.3° |
| C07 | C06 | C05 | N15 | 161.4° | 179.9° |
| C07 | C06 | N15 | C14 | 10.8° | 16.8° |
| C07 | C06 | C05 | H9 | 152.5° | 89.8° |
| C07 | C06 | C05 | H10 | 88.8° | 150.2° |
| C07 | C06 | N15 | H21 | 169.1° | 163.1° |
| C09 | C08 | N13 | C14 | 125.2° | 139.3° |
| C08 | C09 | C10 | H1 | 95.9° | 96.1° |
| C08 | C09 | C10 | H2 | 143.0° | 142.5° |
| C08 | C09 | H13 | H14 | 121.6° | 122.6° |
| C09 | C08 | C12 | H17 | 137.4° | 81.3° |
| C09 | C08 | C12 | H18 | 101.3° | 156.1° |
| C08 | N13 | C14 | N15 | 0.3° | 0.2° |
| C08 | N13 | C14 | N16 | 179.6° | 179.7° |
| N13 | C08 | C09 | H13 | 125.7° | 160.5° |
| N13 | C08 | C09 | H14 | 4.6° | 37.9° |
| N13 | C08 | C12 | H17 | 40.5° | 160.6° |
| N13 | C08 | C12 | H18 | 161.9° | 38.0° |
| C05 | C06 | N15 | C14 | 150.4° | 163.0° |
| C06 | C05 | C04 | H7 | 69.6° | 177.6° |
| C06 | C05 | C04 | H8 | 171.3° | 61.9° |
| C06 | C05 | H9 | H10 | 118.0° | 120.0° |
| C05 | C06 | N15 | H21 | 29.6° | 17.0° |
| C06 | N15 | C14 | N13 | 0.1° | 17.6° |
| C06 | N15 | C14 | H21 | 180.0° | 180.0° |
| C06 | N15 | C14 | N16 | 179.9° | 162.5° |
| N15 | C06 | C05 | H9 | 46.2° | 90.3° |
| N15 | C06 | C05 | H10 | 72.5° | 29.6° |
| N13 | C14 | N15 | N16 | 180.0° | 179.9° |
| N13 | C14 | N16 | C17 | 0.2° | 5.2° |
| N13 | C14 | N15 | H21 | 179.8° | 162.4° |
| N13 | C14 | N16 | H22 | 179.8° | 174.8° |
| N15 | C14 | N16 | C17 | 179.9° | 174.8° |
| N15 | C14 | N16 | H22 | 0.1° | 5.3° |
| C14 | N16 | C17 | N18 | 16.3° | 4.7° |
| C14 | N16 | C17 | H22 | 180.0° | 179.9° |
| C14 | N16 | C17 | O21 | 163.7° | 174.9° |
| N16 | C14 | N15 | H21 | 0.1° | 17.6° |
| N18 | C17 | N16 | O21 | 180.0° | 179.6° |
| C17 | N18 | C19 | C25 | 180.0° | 179.8° |
| C17 | N18 | C19 | C20 | 0.1° | 0.2° |
| N18 | C17 | O21 | C20 | 0.1° | 0.2° |
| N18 | C17 | N16 | H22 | 163.7° | 175.2° |
| C19 | N18 | C17 | N16 | 180.0° | 179.7° |
| C19 | N18 | C17 | O21 | 0.0° | 0.0° |
| N18 | C19 | C25 | C20 | 179.9° | 180.0° |
| N18 | C19 | C25 | C24 | 180.0° | 180.0° |
| N18 | C19 | C20 | O21 | 0.2° | 0.3° |
| N18 | C19 | C20 | C22 | 179.9° | 180.0° |
| N18 | C19 | C25 | H20 | 0.0° | 0.0° |
| N16 | C17 | O21 | C20 | 179.9° | 179.9° |
| C17 | O21 | C20 | C19 | 0.1° | 0.4° |
| C17 | O21 | C20 | C22 | 179.9° | 180.0° |
| O21 | C17 | N16 | H22 | 16.3° | 5.2° |
| C19 | C25 | C24 | H20 | 180.0° | 180.0° |
| C19 | C25 | C24 | C23 | 0.1° | 0.0° |
| C25 | C19 | C20 | O21 | 179.9° | 179.7° |
| C25 | C19 | C20 | C22 | 0.2° | 0.0° |
| C19 | C25 | C24 | H4 | 179.9° | 180.0° |
| C24 | C25 | C19 | C20 | 0.1° | 0.0° |
| C25 | C24 | C23 | H4 | 180.0° | 179.9° |
| C25 | C24 | C23 | C22 | 0.2° | 0.0° |
| C25 | C24 | C23 | H19 | 179.9° | 180.0° |
| C19 | C20 | O21 | C22 | 179.7° | 179.6° |
| C19 | C20 | C22 | C23 | 0.1° | 0.0° |
| C19 | C20 | C22 | H3 | 179.9° | 180.0° |
| C20 | C19 | C25 | H20 | 179.9° | 180.0° |
| C24 | C23 | C22 | C20 | 0.1° | 0.0° |
| C24 | C23 | C22 | H19 | 180.0° | 180.0° |
| C24 | C23 | C22 | H3 | 179.9° | 180.0° |
| C23 | C24 | C25 | H20 | 179.9° | 180.0° |
| O21 | C20 | C22 | C23 | 179.8° | 179.6° |
| O21 | C20 | C22 | H3 | 0.2° | 0.4° |
| C20 | C22 | C23 | H3 | 180.0° | 180.0° |
| C20 | C22 | C23 | H19 | 179.9° | 180.0° |
| C22 | C23 | C24 | H4 | 179.8° | 180.0° |
| H1 | C10 | C09 | H13 | 23.6° | 145.2° |
| H1 | C10 | C09 | H14 | 144.6° | 22.6° |
| H1 | C10 | C11 | H15 | 158.4° | 0.1° |
| H1 | C10 | C11 | H16 | 37.1° | 121.4° |
| H2 | C10 | C09 | H13 | 97.5° | 23.8° |
| H2 | C10 | C09 | H14 | 23.6° | 98.8° |
| H2 | C10 | C11 | H15 | 37.3° | 121.4° |
| H2 | C10 | C11 | H16 | 84.0° | 0.0° |
| H3 | C22 | C23 | H19 | 0.1° | 0.0° |
| H4 | C24 | C23 | H19 | 0.1° | 0.0° |
| H4 | C24 | C25 | H20 | 0.1° | 0.1° |
| H5 | C03 | C04 | H7 | 55.4° | 56.6° |
| H5 | C03 | C04 | H8 | 63.6° | 177.1° |
| H6 | C03 | C04 | H7 | 174.7° | 63.6° |
| H6 | C03 | C04 | H8 | 55.6° | 56.9° |
| H7 | C04 | C05 | H9 | 51.1° | 57.5° |
| H7 | C04 | C05 | H10 | 169.7° | 62.4° |
| H8 | C04 | C05 | H9 | 68.0° | 178.1° |
| H8 | C04 | C05 | H10 | 50.7° | 58.2° |
| H15 | C11 | C12 | H17 | 31.1° | 145.2° |
| H15 | C11 | C12 | H18 | 152.5° | 22.5° |
| H16 | C11 | C12 | H17 | 90.2° | 23.7° |
| H16 | C11 | C12 | H18 | 31.1° | 98.9° |
