56P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C19 | C18 | sing | 1.53Å | 1.52Å | |
| O9 | S7 | doub | 1.42Å | 1.44Å | |
| C28 | C1 | sing | 1.53Å | 1.53Å | |
| O8 | S7 | doub | 1.42Å | 1.45Å | |
| S7 | N6 | sing | 1.66Å | 1.57Å | |
| S7 | C10 | sing | 1.76Å | 1.61Å | |
| N6 | C1 | sing | 1.46Å | 1.49Å | |
| N6 | C18 | sing | 1.47Å | 1.47Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C10 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | N4 | sing | 1.35Å | 1.33Å | |
| C2 | O3 | doub | 1.21Å | 1.22Å | |
| N4 | O5 | sing | 1.42Å | 1.39Å | |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C17 | sing | 1.51Å | 1.51Å | |
| C13 | F16 | sing | 1.35Å | 1.35Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C20 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| O5 | H5 | sing | 0.97Å | 0.95Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C28 | H13 | sing | 1.09Å | 1.10Å | |
| C28 | H14 | sing | 1.09Å | 1.10Å | |
| C28 | H15 | sing | 1.09Å | 1.10Å | |
| N4 | H16 | sing | 0.97Å | 1.00Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | C21 | sing | 1.53Å | 31.36Å | |
| C21 | C22 | sing | 1.53Å | 0.00Å | |
| C22 | C23 | sing | 1.53Å | 0.00Å | |
| C23 | N24 | sing | 1.47Å | 0.00Å | |
| C21 | H4 | sing | 1.09Å | 0.00Å | |
| C21 | H20 | sing | 1.09Å | 0.00Å | |
| C22 | H21 | sing | 1.09Å | 0.00Å | |
| C22 | H22 | sing | 1.09Å | 0.00Å | |
| C23 | H23 | sing | 1.09Å | 0.00Å | |
| C23 | H24 | sing | 1.09Å | 0.00Å | |
| N24 | H25 | sing | 1.01Å | 0.00Å | |
| N24 | H26 | sing | 1.01Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C19 | C18 | 109.5° | 109.5° |
| C19 | C20 | H2 | 108.0° | 109.4° |
| C19 | C20 | H3 | 108.0° | 109.5° |
| C20 | C19 | H9 | 109.5° | 109.5° |
| C20 | C19 | H10 | 109.4° | 109.4° |
| C19 | C20 | C21 | 115.3° | 109.5° |
| C19 | C18 | N6 | 113.6° | 109.4° |
| C18 | C19 | H9 | 109.5° | 109.5° |
| C18 | C19 | H10 | 109.5° | 109.4° |
| C19 | C18 | H11 | 108.4° | 109.4° |
| C19 | C18 | H12 | 108.4° | 109.5° |
| O9 | S7 | O8 | 107.3° | 123.1° |
| O9 | S7 | N6 | 110.5° | 106.4° |
| O9 | S7 | C10 | 106.5° | 106.4° |
| C28 | C1 | N6 | 111.8° | 109.5° |
| C28 | C1 | C2 | 104.6° | 109.5° |
| C28 | C1 | H1 | 107.0° | 109.5° |
| C1 | C28 | H13 | 109.5° | 109.5° |
| C1 | C28 | H14 | 109.5° | 109.5° |
| C1 | C28 | H15 | 109.5° | 109.5° |
| O8 | S7 | N6 | 115.4° | 106.4° |
| O8 | S7 | C10 | 108.7° | 106.4° |
| N6 | S7 | C10 | 108.0° | 107.2° |
| S7 | N6 | C1 | 123.8° | 120.1° |
| S7 | N6 | C18 | 124.8° | 120.0° |
| S7 | C10 | C15 | 119.3° | 120.0° |
| S7 | C10 | C11 | 120.9° | 120.0° |
| C1 | N6 | C18 | 111.3° | 120.0° |
| N6 | C1 | C2 | 118.3° | 109.5° |
| N6 | C1 | H1 | 107.5° | 109.4° |
| N6 | C18 | H11 | 108.4° | 109.5° |
| N6 | C18 | H12 | 108.4° | 109.5° |
| C1 | C2 | N4 | 116.3° | 120.0° |
| C1 | C2 | O3 | 123.3° | 120.0° |
| C2 | C1 | H1 | 107.1° | 109.5° |
| C15 | C10 | C11 | 119.8° | 120.1° |
| C10 | C15 | C14 | 120.2° | 120.0° |
| C10 | C15 | H8 | 119.9° | 120.0° |
| C10 | C11 | C12 | 119.7° | 120.0° |
| C10 | C11 | H6 | 120.2° | 120.0° |
| N4 | C2 | O3 | 120.3° | 120.0° |
| C2 | N4 | O5 | 118.5° | 120.0° |
| C2 | N4 | H16 | 120.7° | 120.0° |
| N4 | O5 | H5 | 109.5° | 114.0° |
| O5 | N4 | H16 | 120.8° | 120.0° |
| C15 | C14 | C13 | 119.6° | 119.9° |
| C15 | C14 | H7 | 120.2° | 120.1° |
| C14 | C15 | H8 | 119.9° | 119.9° |
| C11 | C12 | C13 | 120.3° | 120.0° |
| C11 | C12 | C17 | 120.0° | 120.0° |
| C12 | C11 | H6 | 120.2° | 120.0° |
| C14 | C13 | C12 | 120.5° | 120.0° |
| C14 | C13 | F16 | 119.9° | 120.0° |
| C13 | C14 | H7 | 120.2° | 120.0° |
| C13 | C12 | C17 | 119.7° | 120.0° |
| C12 | C13 | F16 | 119.6° | 120.0° |
| C12 | C17 | H17 | 109.5° | 109.5° |
| C12 | C17 | H18 | 109.5° | 109.4° |
| C12 | C17 | H19 | 109.5° | 109.5° |
| H2 | C20 | H3 | 109.5° | 109.4° |
| H2 | C20 | C21 | 108.0° | 109.5° |
| H3 | C20 | C21 | 108.0° | 109.5° |
| H9 | C19 | H10 | 109.5° | 109.5° |
| H11 | C18 | H12 | 109.5° | 109.5° |
| H13 | C28 | H14 | 109.4° | 109.4° |
| H13 | C28 | H15 | 109.5° | 109.4° |
| H14 | C28 | H15 | 109.5° | 109.5° |
| H17 | C17 | H18 | 109.5° | 109.5° |
| H17 | C17 | H19 | 109.4° | 109.5° |
| H18 | C17 | H19 | 109.5° | 109.5° |
| C20 | C21 | C22 | 90.0° | 109.5° |
| C20 | C21 | H4 | 90.0° | 109.5° |
| C20 | C21 | H20 | 90.0° | 109.5° |
| C21 | C22 | C23 | 90.0° | 109.5° |
| C22 | C21 | H4 | 90.0° | 109.4° |
| C22 | C21 | H20 | 90.0° | 109.5° |
| C21 | C22 | H21 | 90.0° | 109.5° |
| C21 | C22 | H22 | 90.0° | 109.5° |
| C22 | C23 | N24 | 90.0° | 109.5° |
| C23 | C22 | H21 | 90.0° | 109.5° |
| C23 | C22 | H22 | 90.0° | 109.4° |
| C22 | C23 | H23 | 90.0° | 109.5° |
| C22 | C23 | H24 | 90.0° | 109.4° |
| N24 | C23 | H23 | 90.0° | 109.5° |
| N24 | C23 | H24 | 90.0° | 109.4° |
| C23 | N24 | H25 | 90.0° | 111.1° |
| C23 | N24 | H26 | 90.0° | 111.0° |
| H4 | C21 | H20 | 90.0° | 109.4° |
| H21 | C22 | H22 | 90.0° | 109.5° |
| H23 | C23 | H24 | 90.0° | 109.5° |
| H25 | N24 | H26 | 90.0° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C19 | C18 | H9 | 120.0° | 120.0° |
| C20 | C19 | C18 | H10 | 120.0° | 119.9° |
| C20 | C19 | C18 | N6 | 171.9° | 175.0° |
| C19 | C20 | H2 | H3 | 117.3° | 119.9° |
| C19 | C20 | H2 | C21 | 125.3° | 120.0° |
| C19 | C20 | H3 | C21 | 125.3° | 120.1° |
| C20 | C19 | H9 | H10 | 120.0° | 120.0° |
| C20 | C19 | C18 | H11 | 67.5° | 55.0° |
| C20 | C19 | C18 | H12 | 51.3° | 65.0° |
| C19 | C20 | C21 | C22 | 90.0° | 180.0° |
| C19 | C20 | C21 | H4 | 90.0° | 60.0° |
| C19 | C20 | C21 | H20 | 90.0° | 60.0° |
| C19 | C18 | N6 | S7 | 70.8° | 96.3° |
| C19 | C18 | N6 | C1 | 111.8° | 83.8° |
| C19 | C18 | N6 | H11 | 120.6° | 119.9° |
| C19 | C18 | N6 | H12 | 120.6° | 120.0° |
| C18 | C19 | C20 | H2 | 50.6° | 60.0° |
| C18 | C19 | C20 | H3 | 67.7° | 59.9° |
| C18 | C19 | H9 | H10 | 120.0° | 120.0° |
| C19 | C18 | H11 | H12 | 118.1° | 120.0° |
| C18 | C19 | C20 | C21 | 171.4° | 180.0° |
| O9 | S7 | O8 | N6 | 123.7° | 122.9° |
| O9 | S7 | O8 | C10 | 114.8° | 122.9° |
| O9 | S7 | N6 | C10 | 116.1° | 113.5° |
| O9 | S7 | N6 | C1 | 32.2° | 23.6° |
| O9 | S7 | N6 | C18 | 150.8° | 156.5° |
| O9 | S7 | C10 | C15 | 27.9° | 156.5° |
| O9 | S7 | C10 | C11 | 153.0° | 23.8° |
| C28 | C1 | N6 | S7 | 143.2° | 163.5° |
| C28 | C1 | N6 | C2 | 121.6° | 120.0° |
| C28 | C1 | N6 | H1 | 117.1° | 120.0° |
| C28 | C1 | N6 | C18 | 39.4° | 16.4° |
| C28 | C1 | C2 | H1 | 113.3° | 120.0° |
| C28 | C1 | C2 | N4 | 94.8° | 76.6° |
| C28 | C1 | C2 | O3 | 80.5° | 103.5° |
| C1 | C28 | H13 | H14 | 120.0° | 120.0° |
| C1 | C28 | H13 | H15 | 120.0° | 120.0° |
| C1 | C28 | H14 | H15 | 120.0° | 120.0° |
| O8 | S7 | N6 | C10 | 121.9° | 113.6° |
| O8 | S7 | N6 | C1 | 154.1° | 156.5° |
| O8 | S7 | N6 | C18 | 28.9° | 23.6° |
| O8 | S7 | C10 | C15 | 143.2° | 23.6° |
| O8 | S7 | C10 | C11 | 37.7° | 156.7° |
| S7 | N6 | C1 | C18 | 177.4° | 179.9° |
| S7 | N6 | C1 | C2 | 95.2° | 76.5° |
| N6 | S7 | C10 | C15 | 90.9° | 90.0° |
| N6 | S7 | C10 | C11 | 88.3° | 89.7° |
| S7 | N6 | C1 | H1 | 26.1° | 43.5° |
| S7 | N6 | C18 | H11 | 49.8° | 23.7° |
| S7 | N6 | C18 | H12 | 168.6° | 143.7° |
| C10 | S7 | N6 | C1 | 84.0° | 90.0° |
| C10 | S7 | N6 | C18 | 93.0° | 90.0° |
| S7 | C10 | C15 | C11 | 179.1° | 179.7° |
| S7 | C10 | C15 | C14 | 179.7° | 179.7° |
| S7 | C10 | C11 | C12 | 179.3° | 179.7° |
| S7 | C10 | C11 | H6 | 0.7° | 0.2° |
| S7 | C10 | C15 | H8 | 0.4° | 0.2° |
| N6 | C1 | C2 | H1 | 121.5° | 119.9° |
| N6 | C1 | C2 | N4 | 140.0° | 163.4° |
| N6 | C1 | C2 | O3 | 44.7° | 16.5° |
| C1 | N6 | C18 | H11 | 127.6° | 156.3° |
| C1 | N6 | C18 | H12 | 8.8° | 36.2° |
| N6 | C1 | C28 | H13 | 180.0° | 60.0° |
| N6 | C1 | C28 | H14 | 60.0° | 60.0° |
| N6 | C1 | C28 | H15 | 60.0° | 180.0° |
| C18 | N6 | C1 | C2 | 82.2° | 103.6° |
| C18 | N6 | C1 | H1 | 156.5° | 136.4° |
| N6 | C18 | C19 | H9 | 51.9° | 55.0° |
| N6 | C18 | C19 | H10 | 68.1° | 65.1° |
| N6 | C18 | H11 | H12 | 118.1° | 120.1° |
| C1 | C2 | N4 | O3 | 175.5° | 179.9° |
| C1 | C2 | N4 | O5 | 173.2° | 180.0° |
| C2 | C1 | C28 | H13 | 50.8° | 60.0° |
| C2 | C1 | C28 | H14 | 69.1° | 180.0° |
| C2 | C1 | C28 | H15 | 170.9° | 59.9° |
| C1 | C2 | N4 | H16 | 6.8° | 0.1° |
| C10 | C15 | C14 | H8 | 180.0° | 180.0° |
| C15 | C10 | C11 | C12 | 0.2° | 0.0° |
| C10 | C15 | C14 | C13 | 0.7° | 0.0° |
| C15 | C10 | C11 | H6 | 179.8° | 180.0° |
| C10 | C15 | C14 | H7 | 179.3° | 180.0° |
| C11 | C10 | C15 | C14 | 0.6° | 0.0° |
| C10 | C11 | C12 | H6 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C10 | C11 | C12 | C17 | 180.0° | 180.0° |
| C11 | C10 | C15 | H8 | 179.5° | 180.0° |
| C2 | N4 | O5 | H16 | 180.0° | 179.9° |
| N4 | C2 | C1 | H1 | 18.5° | 43.4° |
| C2 | N4 | O5 | H5 | 1.0° | 180.0° |
| O3 | C2 | N4 | O5 | 2.2° | 0.1° |
| O3 | C2 | C1 | H1 | 166.2° | 136.5° |
| O3 | C2 | N4 | H16 | 177.8° | 180.0° |
| C15 | C14 | C13 | H7 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.6° | 0.0° |
| C15 | C14 | C13 | F16 | 179.7° | 180.0° |
| C11 | C12 | C13 | C14 | 0.2° | 0.0° |
| C11 | C12 | C13 | C17 | 180.0° | 180.0° |
| C11 | C12 | C13 | F16 | 180.0° | 180.0° |
| C11 | C12 | C17 | H17 | 90.0° | 90.0° |
| C11 | C12 | C17 | H18 | 150.0° | 150.0° |
| C11 | C12 | C17 | H19 | 30.0° | 30.0° |
| C14 | C13 | C12 | F16 | 179.7° | 180.0° |
| C14 | C13 | C12 | C17 | 179.8° | 180.0° |
| C13 | C14 | C15 | H8 | 179.3° | 180.0° |
| C13 | C12 | C11 | H6 | 180.0° | 180.0° |
| C12 | C13 | C14 | H7 | 179.4° | 180.0° |
| C13 | C12 | C17 | H17 | 90.0° | 90.0° |
| C13 | C12 | C17 | H18 | 30.0° | 30.0° |
| C13 | C12 | C17 | H19 | 150.0° | 150.0° |
| C17 | C12 | C13 | F16 | 0.1° | 0.0° |
| C17 | C12 | C11 | H6 | 0.0° | 0.0° |
| C12 | C17 | H17 | H18 | 120.0° | 120.0° |
| C12 | C17 | H17 | H19 | 120.0° | 120.0° |
| C12 | C17 | H18 | H19 | 120.0° | 120.0° |
| F16 | C13 | C14 | H7 | 0.3° | 0.0° |
| H1 | C1 | C28 | H13 | 62.6° | 179.9° |
| H1 | C1 | C28 | H14 | 177.4° | 60.0° |
| H1 | C1 | C28 | H15 | 57.4° | 60.1° |
| H2 | C20 | H3 | C21 | 117.3° | 120.0° |
| H2 | C20 | C19 | H9 | 69.4° | 60.0° |
| H2 | C20 | C19 | H10 | 170.6° | 179.9° |
| H2 | C20 | C21 | C22 | 90.0° | 60.0° |
| H2 | C20 | C21 | H4 | 90.0° | 180.0° |
| H2 | C20 | C21 | H20 | 90.0° | 60.1° |
| H3 | C20 | C19 | H9 | 172.3° | 179.9° |
| H3 | C20 | C19 | H10 | 52.3° | 60.0° |
| H3 | C20 | C21 | C22 | 90.0° | 60.0° |
| H3 | C20 | C21 | H4 | 90.0° | 60.0° |
| H3 | C20 | C21 | H20 | 90.0° | 180.0° |
| H5 | O5 | N4 | H16 | 179.0° | 0.1° |
| H7 | C14 | C15 | H8 | 0.7° | 0.0° |
| H9 | C19 | C18 | H11 | 172.5° | 65.0° |
| H9 | C19 | C18 | H12 | 68.7° | 175.0° |
| H9 | C19 | C20 | C21 | 51.4° | 60.0° |
| H10 | C19 | C18 | H11 | 52.5° | 174.9° |
| H10 | C19 | C18 | H12 | 171.3° | 54.9° |
| H10 | C19 | C20 | C21 | 68.6° | 60.0° |
| H13 | C28 | H14 | H15 | 120.0° | 120.0° |
| H17 | C17 | H18 | H19 | 120.0° | 120.0° |
| C20 | C21 | C22 | H4 | 90.0° | 120.0° |
| C20 | C21 | C22 | H20 | 90.0° | 120.0° |
| C20 | C21 | C22 | C23 | 90.0° | 180.0° |
| C20 | C21 | H4 | H20 | 90.0° | 120.0° |
| C20 | C21 | C22 | H21 | 90.0° | 60.0° |
| C20 | C21 | C22 | H22 | 90.0° | 60.0° |
| C21 | C22 | C23 | H21 | 90.0° | 120.0° |
| C21 | C22 | C23 | H22 | 90.0° | 120.0° |
| C21 | C22 | C23 | N24 | 90.0° | 180.0° |
| C22 | C21 | H4 | H20 | 90.0° | 120.0° |
| C21 | C22 | H21 | H22 | 90.0° | 120.0° |
| C21 | C22 | C23 | H23 | 90.0° | 60.0° |
| C21 | C22 | C23 | H24 | 90.0° | 60.0° |
| C22 | C23 | N24 | H23 | 90.0° | 120.0° |
| C22 | C23 | N24 | H24 | 90.0° | 119.9° |
| C23 | C22 | C21 | H4 | 90.0° | 59.9° |
| C23 | C22 | C21 | H20 | 90.0° | 60.0° |
| C23 | C22 | H21 | H22 | 90.0° | 120.0° |
| C22 | C23 | H23 | H24 | 90.0° | 120.0° |
| C22 | C23 | N24 | H25 | 90.0° | 180.0° |
| C22 | C23 | N24 | H26 | 90.0° | 56.0° |
| N24 | C23 | C22 | H21 | 90.0° | 60.0° |
| N24 | C23 | C22 | H22 | 90.0° | 60.1° |
| N24 | C23 | H23 | H24 | 90.0° | 120.0° |
| C23 | N24 | H25 | H26 | 90.0° | 124.0° |
| H4 | C21 | C22 | H21 | 90.0° | 180.0° |
| H4 | C21 | C22 | H22 | 90.0° | 60.0° |
| H20 | C21 | C22 | H21 | 90.0° | 60.0° |
| H20 | C21 | C22 | H22 | 90.0° | 180.0° |
| H21 | C22 | C23 | H23 | 90.0° | 180.0° |
| H21 | C22 | C23 | H24 | 90.0° | 60.0° |
| H22 | C22 | C23 | H23 | 90.0° | 60.0° |
| H22 | C22 | C23 | H24 | 90.0° | 180.0° |
| H23 | C23 | N24 | H25 | 90.0° | 60.0° |
| H23 | C23 | N24 | H26 | 90.0° | 176.1° |
| H24 | C23 | N24 | H25 | 90.0° | 60.0° |
| H24 | C23 | N24 | H26 | 90.0° | 63.9° |
