QNX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O03 | P02 | doub | 1.48Å | 1.46Å | |
| O04 | P02 | sing | 1.61Å | 1.47Å | |
| N21 | C22 | sing | 1.35Å | 1.40Å | Aromatic |
| N21 | C20 | sing | 1.37Å | 1.40Å | Aromatic |
| P02 | O01 | sing | 1.61Å | 1.47Å | |
| P02 | O05 | sing | 1.61Å | 1.62Å | |
| C06 | O05 | sing | 1.43Å | 1.35Å | |
| C06 | C07 | sing | 1.51Å | 1.51Å | |
| C22 | N23 | doub | 1.30Å | 1.35Å | Aromatic |
| C20 | C19 | doub | 1.35Å | 1.40Å | Aromatic |
| C08 | C07 | doub | 1.38Å | 1.43Å | Aromatic |
| C08 | N09 | sing | 1.32Å | 1.44Å | Aromatic |
| C07 | C14 | sing | 1.39Å | 1.43Å | Aromatic |
| N23 | C19 | sing | 1.34Å | 1.37Å | Aromatic |
| N09 | C10 | doub | 1.32Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.51Å | 1.53Å | |
| C14 | C15 | sing | 1.51Å | 1.52Å | |
| C14 | C12 | doub | 1.39Å | 1.51Å | Aromatic |
| C15 | N16 | sing | 1.47Å | 1.44Å | |
| C10 | C12 | sing | 1.39Å | 1.45Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| C18 | C17 | sing | 1.53Å | 1.54Å | |
| C12 | O13 | sing | 1.36Å | 1.39Å | |
| N16 | C17 | sing | 1.47Å | 1.44Å | |
| O28 | P26 | doub | 1.48Å | 1.47Å | |
| C17 | C24 | sing | 1.53Å | 1.52Å | |
| O25 | P26 | sing | 1.61Å | 1.64Å | |
| O25 | C24 | sing | 1.43Å | 1.40Å | |
| P26 | O27 | sing | 1.61Å | 1.46Å | |
| P26 | O29 | sing | 1.61Å | 1.46Å | |
| C06 | H1 | sing | 1.09Å | 1.10Å | |
| C06 | H2 | sing | 1.09Å | 1.10Å | |
| C08 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.08Å | 1.08Å | |
| C22 | H13 | sing | 1.08Å | 1.08Å | |
| C24 | H14 | sing | 1.09Å | 1.10Å | |
| C24 | H15 | sing | 1.09Å | 1.10Å | |
| N16 | H16 | sing | 1.01Å | 1.00Å | |
| N21 | H18 | sing | 0.97Å | 1.00Å | |
| O01 | H20 | sing | 0.97Å | 0.95Å | |
| O04 | H21 | sing | 0.97Å | 0.95Å | |
| O13 | H22 | sing | 0.97Å | 0.95Å | |
| O27 | H23 | sing | 0.97Å | 0.95Å | |
| O29 | H24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O03 | P02 | O04 | 109.6° | 109.5° |
| O03 | P02 | O01 | 108.5° | 109.5° |
| O03 | P02 | O05 | 115.5° | 109.5° |
| O04 | P02 | O01 | 107.5° | 109.5° |
| O04 | P02 | O05 | 110.2° | 109.5° |
| P02 | O04 | H21 | 109.5° | 114.0° |
| C22 | N21 | C20 | 107.1° | 107.2° |
| N21 | C22 | N23 | 107.6° | 108.7° |
| N21 | C22 | H13 | 126.2° | 125.7° |
| C22 | N21 | H18 | 126.5° | 126.4° |
| N21 | C20 | C19 | 107.7° | 106.8° |
| N21 | C20 | H12 | 126.1° | 126.6° |
| C20 | N21 | H18 | 126.5° | 126.4° |
| O01 | P02 | O05 | 105.2° | 109.5° |
| P02 | O01 | H20 | 109.5° | 114.0° |
| P02 | O05 | C06 | 116.6° | 123.0° |
| O05 | C06 | C07 | 107.7° | 109.5° |
| O05 | C06 | H1 | 109.9° | 109.5° |
| O05 | C06 | H2 | 109.9° | 109.4° |
| C06 | C07 | C08 | 115.2° | 120.4° |
| C06 | C07 | C14 | 124.5° | 120.4° |
| C07 | C06 | H1 | 109.9° | 109.5° |
| C07 | C06 | H2 | 109.9° | 109.4° |
| C22 | N23 | C19 | 111.1° | 109.3° |
| N23 | C22 | H13 | 126.2° | 125.7° |
| C20 | C19 | N23 | 106.5° | 108.0° |
| C20 | C19 | C18 | 126.2° | 126.0° |
| C19 | C20 | H12 | 126.2° | 126.6° |
| C07 | C08 | N09 | 119.9° | 120.9° |
| C08 | C07 | C14 | 120.3° | 119.2° |
| C07 | C08 | H3 | 120.1° | 119.6° |
| C08 | N09 | C10 | 122.8° | 121.8° |
| N09 | C08 | H3 | 120.1° | 119.6° |
| C07 | C14 | C15 | 117.9° | 120.8° |
| C07 | C14 | C12 | 118.6° | 118.3° |
| N23 | C19 | C18 | 127.2° | 126.0° |
| N09 | C10 | C12 | 119.1° | 120.7° |
| N09 | C10 | C11 | 118.3° | 119.6° |
| C19 | C18 | C17 | 115.2° | 109.5° |
| C19 | C18 | H10 | 108.0° | 109.5° |
| C19 | C18 | H11 | 108.0° | 109.5° |
| C15 | C14 | C12 | 123.5° | 120.9° |
| C14 | C15 | N16 | 109.6° | 109.5° |
| C14 | C15 | H7 | 109.4° | 109.5° |
| C14 | C15 | H8 | 109.5° | 109.5° |
| C14 | C12 | C10 | 119.3° | 119.1° |
| C14 | C12 | O13 | 123.2° | 120.4° |
| C15 | N16 | C17 | 107.3° | 111.0° |
| N16 | C15 | H7 | 109.4° | 109.5° |
| N16 | C15 | H8 | 109.5° | 109.4° |
| C15 | N16 | H16 | 110.0° | 111.0° |
| C12 | C10 | C11 | 122.6° | 119.6° |
| C10 | C12 | O13 | 117.5° | 120.5° |
| C10 | C11 | H4 | 109.5° | 109.5° |
| C10 | C11 | H5 | 109.5° | 109.4° |
| C10 | C11 | H6 | 109.5° | 109.5° |
| C18 | C17 | N16 | 113.2° | 109.4° |
| C18 | C17 | C24 | 108.0° | 109.5° |
| C18 | C17 | H9 | 109.1° | 109.5° |
| C17 | C18 | H10 | 108.0° | 109.5° |
| C17 | C18 | H11 | 108.0° | 109.4° |
| C12 | O13 | H22 | 109.5° | 114.0° |
| N16 | C17 | C24 | 106.7° | 109.5° |
| N16 | C17 | H9 | 110.4° | 109.4° |
| C17 | N16 | H16 | 110.0° | 111.0° |
| O28 | P26 | O25 | 113.3° | 109.5° |
| O28 | P26 | O27 | 105.8° | 109.4° |
| O28 | P26 | O29 | 107.6° | 109.5° |
| C17 | C24 | O25 | 106.0° | 109.5° |
| C24 | C17 | H9 | 109.3° | 109.5° |
| C17 | C24 | H14 | 110.3° | 109.5° |
| C17 | C24 | H15 | 110.3° | 109.4° |
| P26 | O25 | C24 | 114.7° | 123.0° |
| O25 | P26 | O27 | 114.1° | 109.5° |
| O25 | P26 | O29 | 111.9° | 109.5° |
| O25 | C24 | H14 | 110.3° | 109.5° |
| O25 | C24 | H15 | 110.3° | 109.5° |
| O27 | P26 | O29 | 103.4° | 109.5° |
| P26 | O27 | H23 | 109.5° | 114.0° |
| P26 | O29 | H24 | 109.5° | 114.0° |
| H1 | C06 | H2 | 109.4° | 109.5° |
| H4 | C11 | H5 | 109.5° | 109.4° |
| H4 | C11 | H6 | 109.4° | 109.5° |
| H5 | C11 | H6 | 109.5° | 109.5° |
| H7 | C15 | H8 | 109.5° | 109.4° |
| H10 | C18 | H11 | 109.5° | 109.5° |
| H14 | C24 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O03 | P02 | O04 | O01 | 117.8° | 120.0° |
| O03 | P02 | O04 | O05 | 128.1° | 120.0° |
| O03 | P02 | O01 | O05 | 124.2° | 120.0° |
| O03 | P02 | O05 | C06 | 11.3° | 55.0° |
| O03 | P02 | O01 | H20 | 0.0° | 180.0° |
| O03 | P02 | O04 | H21 | 0.0° | 59.9° |
| O04 | P02 | O01 | O05 | 117.4° | 120.0° |
| O04 | P02 | O05 | C06 | 113.5° | 175.0° |
| O04 | P02 | O01 | H20 | 118.5° | 60.0° |
| C22 | N21 | C20 | H18 | 180.0° | 179.8° |
| N21 | C22 | N23 | H13 | 180.0° | 179.7° |
| C22 | N21 | C20 | C19 | 0.6° | 0.0° |
| N21 | C22 | N23 | C19 | 0.0° | 0.4° |
| C22 | N21 | C20 | H12 | 179.4° | 180.0° |
| C20 | N21 | C22 | N23 | 0.4° | 0.2° |
| N21 | C20 | C19 | H12 | 180.0° | 180.0° |
| N21 | C20 | C19 | N23 | 0.6° | 0.3° |
| N21 | C20 | C19 | C18 | 179.5° | 180.0° |
| C20 | N21 | C22 | H13 | 179.6° | 179.9° |
| O01 | P02 | O05 | C06 | 130.9° | 65.1° |
| O01 | P02 | O04 | H21 | 117.8° | 60.0° |
| P02 | O05 | C06 | C07 | 164.2° | 180.0° |
| P02 | O05 | C06 | H1 | 76.1° | 60.0° |
| P02 | O05 | C06 | H2 | 44.5° | 60.1° |
| O05 | P02 | O01 | H20 | 124.1° | 60.0° |
| O05 | P02 | O04 | H21 | 128.1° | 180.0° |
| O05 | C06 | C07 | H1 | 119.7° | 120.0° |
| O05 | C06 | C07 | H2 | 119.7° | 119.9° |
| O05 | C06 | C07 | C08 | 112.6° | 0.2° |
| O05 | C06 | C07 | C14 | 68.6° | 180.0° |
| O05 | C06 | H1 | H2 | 120.8° | 120.0° |
| C06 | C07 | C08 | C14 | 178.9° | 179.8° |
| C06 | C07 | C08 | N09 | 177.9° | 180.0° |
| C06 | C07 | C14 | C15 | 1.9° | 0.1° |
| C06 | C07 | C14 | C12 | 178.2° | 180.0° |
| C07 | C06 | H1 | H2 | 120.8° | 120.0° |
| C06 | C07 | C08 | H3 | 2.1° | 0.0° |
| C22 | N23 | C19 | C20 | 0.4° | 0.4° |
| C22 | N23 | C19 | C18 | 179.3° | 179.8° |
| N23 | C22 | N21 | H18 | 179.6° | 180.0° |
| C20 | C19 | N23 | C18 | 178.9° | 179.7° |
| C20 | C19 | C18 | C17 | 109.2° | 125.0° |
| C20 | C19 | C18 | H10 | 11.7° | 5.0° |
| C20 | C19 | C18 | H11 | 130.0° | 115.0° |
| C19 | C20 | N21 | H18 | 179.4° | 179.8° |
| C07 | C08 | N09 | H3 | 180.0° | 180.0° |
| C07 | C08 | N09 | C10 | 0.6° | 0.1° |
| C08 | C07 | C14 | C15 | 179.3° | 179.7° |
| C08 | C07 | C14 | C12 | 0.6° | 0.2° |
| C08 | C07 | C06 | H1 | 127.7° | 120.3° |
| C08 | C07 | C06 | H2 | 7.2° | 119.7° |
| N09 | C08 | C07 | C14 | 1.1° | 0.2° |
| C08 | N09 | C10 | C12 | 0.4° | 0.3° |
| C08 | N09 | C10 | C11 | 179.8° | 180.0° |
| C07 | C14 | C15 | C12 | 179.9° | 179.9° |
| C07 | C14 | C15 | N16 | 137.0° | 90.0° |
| C07 | C14 | C12 | C10 | 0.4° | 0.0° |
| C07 | C14 | C12 | O13 | 179.3° | 180.0° |
| C14 | C07 | C06 | H1 | 51.2° | 60.0° |
| C14 | C07 | C06 | H2 | 171.7° | 60.0° |
| C14 | C07 | C08 | H3 | 178.9° | 179.7° |
| C07 | C14 | C15 | H7 | 103.0° | 150.0° |
| C07 | C14 | C15 | H8 | 17.0° | 30.0° |
| N23 | C19 | C18 | C17 | 72.2° | 55.3° |
| N23 | C19 | C18 | H10 | 167.0° | 175.3° |
| N23 | C19 | C18 | H11 | 48.6° | 64.7° |
| N23 | C19 | C20 | H12 | 179.4° | 179.7° |
| C19 | N23 | C22 | H13 | 180.0° | 179.9° |
| N09 | C10 | C12 | C14 | 0.9° | 0.3° |
| N09 | C10 | C12 | C11 | 179.3° | 179.7° |
| N09 | C10 | C12 | O13 | 179.8° | 179.7° |
| C10 | N09 | C08 | H3 | 179.4° | 180.0° |
| N09 | C10 | C11 | H4 | 0.0° | 90.3° |
| N09 | C10 | C11 | H5 | 120.0° | 29.7° |
| N09 | C10 | C11 | H6 | 120.0° | 149.7° |
| C19 | C18 | C17 | H10 | 120.8° | 120.0° |
| C19 | C18 | C17 | H11 | 120.8° | 120.0° |
| C19 | C18 | C17 | N16 | 22.0° | 65.0° |
| C19 | C18 | C17 | C24 | 95.9° | 175.0° |
| C19 | C18 | C17 | H9 | 145.4° | 55.0° |
| C19 | C18 | H10 | H11 | 117.4° | 120.0° |
| C18 | C19 | C20 | H12 | 0.5° | 0.0° |
| C14 | C15 | N16 | H7 | 120.0° | 120.1° |
| C14 | C15 | N16 | H8 | 120.0° | 120.0° |
| C15 | C14 | C12 | C10 | 179.7° | 180.0° |
| C15 | C14 | C12 | O13 | 0.8° | 0.1° |
| C14 | C15 | N16 | C17 | 162.7° | 180.0° |
| C14 | C15 | H7 | H8 | 120.0° | 120.0° |
| C14 | C15 | N16 | H16 | 77.6° | 56.0° |
| C12 | C14 | C15 | N16 | 43.1° | 90.1° |
| C14 | C12 | C10 | O13 | 179.0° | 179.9° |
| C14 | C12 | C10 | C11 | 179.8° | 180.0° |
| C12 | C14 | C15 | H7 | 76.9° | 30.0° |
| C12 | C14 | C15 | H8 | 163.1° | 150.0° |
| C14 | C12 | O13 | H22 | 180.0° | 90.0° |
| C15 | N16 | C17 | C18 | 73.1° | 155.0° |
| C15 | N16 | C17 | H16 | 119.7° | 124.0° |
| C15 | N16 | C17 | C24 | 168.2° | 85.0° |
| N16 | C15 | H7 | H8 | 120.0° | 119.9° |
| C15 | N16 | C17 | H9 | 49.6° | 35.0° |
| C12 | C10 | C11 | H4 | 179.3° | 90.1° |
| C12 | C10 | C11 | H5 | 59.3° | 150.0° |
| C12 | C10 | C11 | H6 | 60.7° | 30.0° |
| C10 | C12 | O13 | H22 | 1.1° | 90.0° |
| C11 | C10 | C12 | O13 | 0.9° | 0.1° |
| C10 | C11 | H4 | H5 | 120.0° | 119.9° |
| C10 | C11 | H4 | H6 | 120.0° | 120.0° |
| C10 | C11 | H5 | H6 | 120.0° | 120.0° |
| C18 | C17 | N16 | C24 | 118.7° | 120.0° |
| C18 | C17 | N16 | H9 | 122.6° | 120.0° |
| C18 | C17 | C24 | H9 | 118.6° | 120.1° |
| C18 | C17 | C24 | O25 | 66.2° | 55.0° |
| C17 | C18 | H10 | H11 | 117.4° | 120.0° |
| C18 | C17 | C24 | H14 | 174.3° | 175.0° |
| C18 | C17 | C24 | H15 | 53.2° | 65.0° |
| C18 | C17 | N16 | H16 | 46.6° | 31.0° |
| N16 | C17 | C24 | H9 | 119.4° | 120.0° |
| N16 | C17 | C24 | O25 | 55.8° | 65.0° |
| C17 | N16 | C15 | H7 | 42.7° | 59.9° |
| C17 | N16 | C15 | H8 | 77.2° | 60.0° |
| N16 | C17 | C18 | H10 | 98.8° | 55.0° |
| N16 | C17 | C18 | H11 | 142.9° | 175.0° |
| N16 | C17 | C24 | H14 | 63.6° | 55.1° |
| N16 | C17 | C24 | H15 | 175.3° | 175.0° |
| O28 | P26 | O25 | O27 | 121.1° | 120.0° |
| O28 | P26 | O25 | O29 | 121.9° | 120.0° |
| O28 | P26 | O25 | C24 | 172.1° | 55.0° |
| O28 | P26 | O27 | O29 | 113.0° | 120.0° |
| O28 | P26 | O27 | H23 | 0.0° | 60.0° |
| O28 | P26 | O29 | H24 | 0.0° | 180.0° |
| C17 | C24 | O25 | P26 | 161.8° | 180.0° |
| C17 | C24 | O25 | H14 | 119.5° | 120.1° |
| C17 | C24 | O25 | H15 | 119.5° | 120.0° |
| C24 | C17 | C18 | H10 | 143.3° | 65.0° |
| C24 | C17 | C18 | H11 | 24.9° | 55.0° |
| C17 | C24 | H14 | H15 | 121.6° | 120.0° |
| C24 | C17 | N16 | H16 | 72.1° | 151.0° |
| O25 | P26 | O27 | O29 | 121.8° | 120.0° |
| P26 | O25 | C24 | H14 | 42.3° | 59.9° |
| P26 | O25 | C24 | H15 | 78.8° | 60.0° |
| O25 | P26 | O27 | H23 | 125.2° | 180.0° |
| O25 | P26 | O29 | H24 | 125.1° | 60.0° |
| C24 | O25 | P26 | O27 | 66.8° | 175.0° |
| C24 | O25 | P26 | O29 | 50.2° | 65.0° |
| O25 | C24 | C17 | H9 | 175.2° | 175.0° |
| O25 | C24 | H14 | H15 | 121.6° | 120.0° |
| O27 | P26 | O29 | H24 | 111.6° | 60.0° |
| O29 | P26 | O27 | H23 | 113.0° | 60.0° |
| H4 | C11 | H5 | H6 | 120.0° | 120.0° |
| H7 | C15 | N16 | H16 | 162.4° | 176.1° |
| H8 | C15 | N16 | H16 | 42.5° | 64.0° |
| H9 | C17 | C18 | H10 | 24.6° | 175.0° |
| H9 | C17 | C18 | H11 | 93.8° | 65.0° |
| H9 | C17 | C24 | H14 | 55.8° | 64.9° |
| H9 | C17 | C24 | H15 | 65.3° | 55.1° |
| H9 | C17 | N16 | H16 | 169.2° | 89.0° |
| H12 | C20 | N21 | H18 | 0.6° | 0.2° |
| H13 | C22 | N21 | H18 | 0.4° | 0.3° |
