A1H6P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | C4 | sing | 1.51Å | 1.49Å | |
| C4 | C5 | doub | 1.34Å | 1.34Å | Aromatic |
| C5 | N1 | sing | 1.35Å | 1.37Å | Aromatic |
| N1 | C6 | doub | 1.30Å | 1.29Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.48Å | |
| C7 | S1 | sing | 1.81Å | 1.81Å | |
| S1 | C8 | sing | 1.76Å | 1.74Å | |
| C8 | C9 | doub | 1.34Å | 1.36Å | Aromatic |
| C9 | N2 | sing | 1.32Å | 1.38Å | Aromatic |
| N2 | C10 | doub | 1.30Å | 1.31Å | Aromatic |
| C10 | N3 | sing | 1.39Å | 1.37Å | |
| N3 | C11 | sing | 1.35Å | 1.36Å | |
| C11 | O1 | doub | 1.21Å | 1.23Å | |
| C11 | C12 | sing | 1.51Å | 1.50Å | |
| C12 | C13 | sing | 1.53Å | 1.55Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C14 | N4 | sing | 1.47Å | 1.47Å | |
| N4 | C15 | sing | 1.47Å | 1.47Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C10 | S2 | sing | 1.76Å | 1.73Å | Aromatic |
| C6 | O2 | sing | 1.34Å | 1.36Å | Aromatic |
| C4 | O2 | sing | 1.35Å | 1.36Å | Aromatic |
| C8 | S2 | sing | 1.76Å | 1.74Å | Aromatic |
| C12 | C16 | sing | 1.53Å | 1.53Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| N3 | H12 | sing | 0.97Å | 1.00Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| N4 | H18 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 110.4° | 109.5° |
| C1 | C2 | C4 | 108.8° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C2 | C1 | H1 | 109.4° | 109.5° |
| C1 | C2 | H4 | 108.2° | 109.4° |
| C3 | C2 | C4 | 112.4° | 109.5° |
| C3 | C2 | H4 | 108.2° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C2 | C3 | H7 | 109.5° | 109.4° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C2 | C4 | C5 | 134.0° | 126.4° |
| C2 | C4 | O2 | 119.1° | 126.5° |
| C4 | C2 | H4 | 108.6° | 109.5° |
| C4 | C5 | N1 | 109.3° | 107.6° |
| C5 | C4 | O2 | 106.9° | 107.1° |
| C4 | C5 | H8 | 125.4° | 126.2° |
| C5 | N1 | C6 | 106.2° | 108.7° |
| N1 | C5 | H8 | 125.4° | 126.2° |
| N1 | C6 | C7 | 130.6° | 125.6° |
| N1 | C6 | O2 | 111.4° | 108.8° |
| C6 | C7 | S1 | 116.6° | 109.5° |
| C7 | C6 | O2 | 117.8° | 125.6° |
| C6 | C7 | H9 | 107.6° | 109.5° |
| C6 | C7 | H10 | 107.7° | 109.5° |
| C7 | S1 | C8 | 106.0° | 103.0° |
| S1 | C7 | H9 | 107.7° | 109.4° |
| S1 | C7 | H10 | 107.6° | 109.5° |
| S1 | C8 | C9 | 124.7° | 125.9° |
| S1 | C8 | S2 | 121.3° | 125.9° |
| C8 | C9 | N2 | 111.3° | 115.5° |
| C9 | C8 | S2 | 114.0° | 108.2° |
| C8 | C9 | H11 | 124.3° | 122.2° |
| C9 | N2 | C10 | 110.2° | 117.1° |
| N2 | C9 | H11 | 124.4° | 122.2° |
| N2 | C10 | N3 | 119.8° | 125.4° |
| N2 | C10 | S2 | 117.3° | 109.3° |
| C10 | N3 | C11 | 125.9° | 120.0° |
| N3 | C10 | S2 | 122.9° | 125.4° |
| C10 | N3 | H12 | 117.1° | 120.0° |
| N3 | C11 | O1 | 126.0° | 120.0° |
| N3 | C11 | C12 | 107.4° | 120.0° |
| C11 | N3 | H12 | 117.1° | 120.0° |
| O1 | C11 | C12 | 124.8° | 120.0° |
| C11 | C12 | C13 | 106.6° | 109.5° |
| C11 | C12 | C16 | 127.4° | 109.5° |
| C11 | C12 | H13 | 105.0° | 109.5° |
| C12 | C13 | C14 | 109.3° | 109.3° |
| C13 | C12 | C16 | 106.4° | 109.2° |
| C13 | C12 | H13 | 104.6° | 109.5° |
| C12 | C13 | H14 | 109.5° | 109.5° |
| C12 | C13 | H15 | 109.5° | 109.5° |
| C13 | C14 | N4 | 108.2° | 109.5° |
| C14 | C13 | H14 | 109.5° | 109.5° |
| C14 | C13 | H15 | 109.5° | 109.5° |
| C13 | C14 | H16 | 109.8° | 109.5° |
| C13 | C14 | H17 | 109.8° | 109.5° |
| C14 | N4 | C15 | 109.7° | 111.2° |
| N4 | C14 | H16 | 109.8° | 109.4° |
| N4 | C14 | H17 | 109.8° | 109.4° |
| C14 | N4 | H18 | 109.4° | 111.0° |
| N4 | C15 | C16 | 108.7° | 109.5° |
| N4 | C15 | H19 | 109.7° | 109.5° |
| N4 | C15 | H20 | 109.7° | 109.5° |
| C15 | N4 | H18 | 109.4° | 111.0° |
| C15 | C16 | C12 | 106.7° | 109.3° |
| C16 | C15 | H19 | 109.7° | 109.4° |
| C16 | C15 | H20 | 109.7° | 109.5° |
| C15 | C16 | H21 | 110.1° | 109.5° |
| C15 | C16 | H22 | 110.2° | 109.5° |
| C10 | S2 | C8 | 84.2° | 89.9° |
| C6 | O2 | C4 | 106.1° | 107.7° |
| C16 | C12 | H13 | 104.7° | 109.6° |
| C12 | C16 | H21 | 110.2° | 109.5° |
| C12 | C16 | H22 | 110.1° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H19 | C15 | H20 | 109.5° | 109.5° |
| H14 | C13 | H15 | 109.5° | 109.5° |
| H16 | C14 | H17 | 109.5° | 109.5° |
| H21 | C16 | H22 | 109.5° | 109.5° |
| H6 | C3 | H7 | 109.4° | 109.4° |
| H6 | C3 | H5 | 109.5° | 109.5° |
| H7 | C3 | H5 | 109.5° | 109.5° |
| H9 | C7 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C4 | 121.8° | 120.0° |
| C1 | C2 | C3 | H4 | 118.3° | 120.0° |
| C1 | C2 | C4 | H4 | 117.6° | 120.0° |
| C1 | C2 | C4 | C5 | 90.7° | 120.0° |
| C1 | C2 | C4 | O2 | 86.1° | 59.7° |
| C2 | C1 | H2 | H3 | 120.0° | 119.9° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C2 | C1 | H3 | H1 | 119.9° | 120.0° |
| C1 | C2 | C3 | H6 | 180.0° | 60.1° |
| C1 | C2 | C3 | H7 | 60.0° | 180.0° |
| C1 | C2 | C3 | H5 | 60.0° | 60.0° |
| C3 | C2 | C4 | H4 | 119.7° | 120.1° |
| C3 | C2 | C4 | C5 | 146.6° | 120.0° |
| C3 | C2 | C4 | O2 | 36.6° | 60.3° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | H3 | 60.0° | 60.0° |
| C3 | C2 | C1 | H1 | 60.0° | 60.0° |
| C2 | C3 | H6 | H7 | 120.0° | 119.9° |
| C2 | C3 | H6 | H5 | 120.0° | 120.0° |
| C2 | C3 | H7 | H5 | 120.0° | 120.0° |
| C2 | C4 | C5 | O2 | 177.1° | 179.7° |
| C2 | C4 | C5 | N1 | 179.2° | 179.9° |
| C2 | C4 | O2 | C6 | 179.9° | 179.9° |
| C4 | C2 | C1 | H2 | 56.1° | 60.1° |
| C4 | C2 | C1 | H3 | 63.9° | 180.0° |
| C4 | C2 | C1 | H1 | 176.2° | 60.0° |
| C2 | C4 | C5 | H8 | 0.8° | 0.1° |
| C4 | C2 | C3 | H6 | 58.3° | 180.0° |
| C4 | C2 | C3 | H7 | 178.3° | 60.0° |
| C4 | C2 | C3 | H5 | 61.7° | 60.0° |
| C4 | C5 | N1 | H8 | 180.0° | 180.0° |
| C4 | C5 | N1 | C6 | 1.0° | 0.0° |
| C5 | C4 | O2 | C6 | 2.3° | 0.4° |
| C5 | C4 | C2 | H4 | 26.9° | 0.0° |
| C5 | N1 | C6 | C7 | 175.3° | 179.8° |
| C5 | N1 | C6 | O2 | 0.5° | 0.3° |
| N1 | C5 | C4 | O2 | 2.0° | 0.2° |
| N1 | C6 | C7 | O2 | 174.6° | 179.5° |
| N1 | C6 | C7 | S1 | 115.9° | 89.5° |
| N1 | C6 | O2 | C4 | 1.7° | 0.4° |
| C6 | N1 | C5 | H8 | 179.0° | 180.0° |
| N1 | C6 | C7 | H9 | 123.1° | 150.5° |
| N1 | C6 | C7 | H10 | 5.2° | 30.5° |
| C6 | C7 | S1 | H9 | 121.0° | 120.0° |
| C6 | C7 | S1 | H10 | 121.0° | 120.0° |
| C6 | C7 | S1 | C8 | 97.0° | 180.0° |
| C7 | C6 | O2 | C4 | 177.3° | 180.0° |
| C6 | C7 | H9 | H10 | 116.8° | 120.0° |
| C7 | S1 | C8 | C9 | 137.7° | 180.0° |
| S1 | C7 | C6 | O2 | 69.6° | 90.0° |
| C7 | S1 | C8 | S2 | 45.7° | 0.1° |
| S1 | C7 | H9 | H10 | 116.8° | 120.0° |
| S1 | C8 | C9 | S2 | 176.9° | 179.9° |
| S1 | C8 | C9 | N2 | 164.2° | 180.0° |
| S1 | C8 | S2 | C10 | 161.7° | 179.9° |
| C8 | S1 | C7 | H9 | 24.0° | 60.0° |
| C8 | S1 | C7 | H10 | 142.0° | 60.0° |
| S1 | C8 | C9 | H11 | 15.7° | 0.0° |
| C8 | C9 | N2 | H11 | 180.0° | 180.0° |
| C8 | C9 | N2 | C10 | 0.9° | 0.1° |
| C9 | C8 | S2 | C10 | 15.3° | 0.2° |
| C9 | N2 | C10 | N3 | 167.1° | 180.0° |
| C9 | N2 | C10 | S2 | 11.6° | 0.3° |
| N2 | C9 | C8 | S2 | 12.6° | 0.0° |
| N2 | C10 | N3 | S2 | 178.6° | 179.7° |
| N2 | C10 | N3 | C11 | 178.7° | 0.3° |
| N2 | C10 | S2 | C8 | 15.5° | 0.2° |
| N2 | C10 | N3 | H12 | 1.3° | 179.6° |
| C10 | N2 | C9 | H11 | 179.2° | 179.8° |
| C10 | N3 | C11 | H12 | 180.0° | 180.0° |
| C10 | N3 | C11 | O1 | 16.9° | 0.0° |
| C10 | N3 | C11 | C12 | 148.0° | 180.0° |
| N3 | C10 | S2 | C8 | 163.2° | 180.0° |
| N3 | C11 | O1 | C12 | 162.4° | 180.0° |
| N3 | C11 | C12 | C13 | 124.2° | 180.0° |
| C11 | N3 | C10 | S2 | 0.1° | 180.0° |
| N3 | C11 | C12 | C16 | 108.9° | 60.3° |
| N3 | C11 | C12 | H13 | 13.6° | 59.9° |
| O1 | C11 | C12 | C13 | 40.9° | 0.0° |
| O1 | C11 | C12 | C16 | 86.0° | 119.7° |
| O1 | C11 | N3 | H12 | 163.1° | 179.9° |
| O1 | C11 | C12 | H13 | 151.5° | 120.1° |
| C11 | C12 | C13 | C16 | 138.6° | 119.9° |
| C11 | C12 | C13 | H13 | 110.9° | 120.1° |
| C11 | C12 | C13 | C14 | 114.1° | 177.6° |
| C11 | C12 | C16 | C15 | 169.8° | 177.6° |
| C11 | C12 | C16 | H13 | 122.6° | 120.2° |
| C12 | C11 | N3 | H12 | 32.0° | 0.0° |
| C11 | C12 | C13 | H14 | 5.9° | 57.6° |
| C11 | C12 | C13 | H15 | 126.0° | 62.5° |
| C11 | C12 | C16 | H21 | 50.3° | 57.6° |
| C11 | C12 | C16 | H22 | 70.6° | 62.5° |
| C12 | C13 | C14 | H14 | 120.0° | 120.0° |
| C12 | C13 | C14 | H15 | 120.0° | 119.9° |
| C12 | C13 | C14 | N4 | 71.8° | 59.2° |
| C13 | C12 | C16 | C15 | 42.9° | 57.7° |
| C13 | C12 | C16 | H13 | 110.4° | 119.9° |
| C12 | C13 | H14 | H15 | 120.1° | 120.1° |
| C12 | C13 | C14 | H16 | 48.0° | 179.1° |
| C12 | C13 | C14 | H17 | 168.4° | 60.8° |
| C13 | C12 | C16 | H21 | 76.7° | 62.3° |
| C13 | C12 | C16 | H22 | 162.4° | 177.6° |
| C13 | C14 | N4 | H16 | 119.8° | 120.0° |
| C13 | C14 | N4 | H17 | 119.8° | 120.1° |
| C13 | C14 | N4 | C15 | 40.2° | 61.7° |
| C14 | C13 | C12 | C16 | 24.5° | 57.7° |
| C14 | C13 | C12 | H13 | 135.0° | 62.3° |
| C14 | C13 | H14 | H15 | 120.1° | 120.1° |
| C13 | C14 | H16 | H17 | 120.6° | 120.0° |
| C13 | C14 | N4 | H18 | 160.2° | 62.3° |
| C14 | N4 | C15 | H18 | 120.0° | 124.1° |
| C14 | N4 | C15 | C16 | 29.2° | 61.7° |
| C14 | N4 | C15 | H19 | 149.1° | 58.2° |
| C14 | N4 | C15 | H20 | 90.7° | 178.3° |
| N4 | C14 | C13 | H14 | 168.2° | 60.8° |
| N4 | C14 | C13 | H15 | 48.2° | 179.1° |
| N4 | C14 | H16 | H17 | 120.6° | 119.9° |
| N4 | C15 | C16 | H19 | 119.9° | 120.0° |
| N4 | C15 | C16 | H20 | 119.9° | 120.1° |
| N4 | C15 | C16 | C12 | 76.3° | 59.1° |
| N4 | C15 | H19 | H20 | 120.4° | 120.1° |
| C15 | N4 | C14 | H16 | 79.6° | 178.3° |
| C15 | N4 | C14 | H17 | 160.0° | 58.3° |
| N4 | C15 | C16 | H21 | 43.3° | 60.8° |
| N4 | C15 | C16 | H22 | 164.1° | 179.1° |
| C15 | C16 | C12 | H21 | 119.6° | 119.9° |
| C15 | C16 | C12 | H22 | 119.6° | 119.9° |
| C16 | C15 | H19 | H20 | 120.4° | 119.9° |
| C15 | C16 | C12 | H13 | 67.5° | 62.3° |
| C15 | C16 | H21 | H22 | 121.3° | 120.0° |
| C16 | C15 | N4 | H18 | 90.8° | 62.4° |
| S2 | C10 | N3 | H12 | 179.9° | 0.0° |
| O2 | C6 | C7 | H9 | 51.5° | 30.0° |
| O2 | C6 | C7 | H10 | 169.4° | 150.0° |
| O2 | C4 | C2 | H4 | 156.3° | 179.6° |
| O2 | C4 | C5 | H8 | 178.0° | 179.8° |
| S2 | C8 | C9 | H11 | 167.4° | 180.0° |
| C12 | C16 | C15 | H19 | 163.8° | 60.8° |
| C12 | C16 | C15 | H20 | 43.5° | 179.2° |
| C16 | C12 | C13 | H14 | 144.5° | 62.3° |
| C16 | C12 | C13 | H15 | 95.5° | 177.6° |
| C12 | C16 | H21 | H22 | 121.3° | 120.2° |
| H2 | C1 | H3 | H1 | 120.0° | 120.0° |
| H2 | C1 | C2 | H4 | 61.7° | 59.9° |
| H3 | C1 | C2 | H4 | 178.3° | 60.0° |
| H1 | C1 | C2 | H4 | 58.3° | 180.0° |
| H4 | C2 | C3 | H6 | 61.7° | 59.9° |
| H4 | C2 | C3 | H7 | 58.3° | 60.0° |
| H4 | C2 | C3 | H5 | 178.3° | 180.0° |
| H19 | C15 | C16 | H21 | 76.6° | 179.2° |
| H19 | C15 | C16 | H22 | 44.3° | 59.2° |
| H19 | C15 | N4 | H18 | 29.1° | 177.7° |
| H20 | C15 | C16 | H21 | 163.1° | 59.2° |
| H20 | C15 | C16 | H22 | 76.0° | 60.8° |
| H20 | C15 | N4 | H18 | 149.3° | 57.6° |
| H13 | C12 | C13 | H14 | 105.0° | 177.7° |
| H13 | C12 | C13 | H15 | 15.0° | 57.6° |
| H13 | C12 | C16 | H21 | 172.9° | 177.8° |
| H13 | C12 | C16 | H22 | 52.0° | 57.7° |
| H14 | C13 | C14 | H16 | 72.0° | 59.2° |
| H14 | C13 | C14 | H17 | 48.4° | 179.2° |
| H15 | C13 | C14 | H16 | 168.0° | 60.9° |
| H15 | C13 | C14 | H17 | 71.6° | 59.1° |
| H16 | C14 | N4 | H18 | 40.4° | 57.7° |
| H17 | C14 | N4 | H18 | 80.0° | 177.6° |
| H6 | C3 | H7 | H5 | 119.9° | 120.0° |
