A1IRL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | P1 | doub | 1.48Å | 1.49Å | |
| O3 | P1 | sing | 1.61Å | 1.54Å | |
| P1 | O2 | sing | 1.61Å | 1.54Å | |
| P1 | C13 | sing | 1.82Å | 1.80Å | |
| C14 | C13 | sing | 1.53Å | 1.54Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C17 | C15 | sing | 1.53Å | 1.54Å | |
| O5 | C12 | doub | 1.21Å | 1.23Å | |
| C13 | C12 | sing | 1.51Å | 1.53Å | |
| C15 | C16 | sing | 1.53Å | 1.51Å | |
| C12 | N2 | sing | 1.35Å | 1.34Å | |
| CL2 | C4 | sing | 1.74Å | 1.73Å | |
| CL1 | C3 | sing | 1.74Å | 1.73Å | |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | N1 | sing | 1.40Å | 1.40Å | |
| N1 | C7 | sing | 1.35Å | 1.34Å | |
| N2 | C8 | sing | 1.47Å | 1.45Å | |
| C7 | O1 | doub | 1.21Å | 1.23Å | |
| C7 | C8 | sing | 1.51Å | 1.53Å | |
| C8 | C9 | sing | 1.53Å | 1.55Å | |
| C9 | C11 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H23 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å | |
| O2 | H24 | sing | 0.97Å | 0.95Å | |
| O3 | H25 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | P1 | O3 | 113.1° | 109.5° |
| O4 | P1 | O2 | 110.1° | 109.5° |
| O4 | P1 | C13 | 109.5° | 109.5° |
| O3 | P1 | O2 | 110.3° | 109.5° |
| O3 | P1 | C13 | 108.9° | 109.5° |
| P1 | O3 | H25 | 109.5° | 114.0° |
| O2 | P1 | C13 | 104.6° | 109.5° |
| P1 | O2 | H24 | 109.5° | 114.0° |
| P1 | C13 | C14 | 111.6° | 109.5° |
| P1 | C13 | C12 | 121.7° | 109.5° |
| P1 | C13 | H14 | 105.0° | 109.4° |
| C13 | C14 | C15 | 116.1° | 109.5° |
| C14 | C13 | C12 | 102.5° | 109.5° |
| C14 | C13 | H14 | 107.7° | 109.5° |
| C13 | C14 | H16 | 107.8° | 109.5° |
| C13 | C14 | H15 | 107.8° | 109.4° |
| C14 | C15 | C17 | 108.7° | 109.5° |
| C14 | C15 | C16 | 111.7° | 109.5° |
| C15 | C14 | H16 | 107.8° | 109.5° |
| C15 | C14 | H15 | 107.8° | 109.5° |
| C14 | C15 | H17 | 108.4° | 109.5° |
| C17 | C15 | C16 | 111.0° | 109.5° |
| C17 | C15 | H17 | 108.3° | 109.5° |
| C15 | C17 | H22 | 109.5° | 109.5° |
| C15 | C17 | H21 | 109.5° | 109.5° |
| C15 | C17 | H23 | 109.5° | 109.4° |
| O5 | C12 | C13 | 121.6° | 120.0° |
| O5 | C12 | N2 | 123.6° | 120.0° |
| C13 | C12 | N2 | 114.5° | 120.0° |
| C12 | C13 | H14 | 107.8° | 109.5° |
| C16 | C15 | H17 | 108.7° | 109.4° |
| C15 | C16 | H18 | 109.5° | 109.4° |
| C15 | C16 | H20 | 109.5° | 109.5° |
| C15 | C16 | H19 | 109.5° | 109.5° |
| C12 | N2 | C8 | 123.3° | 120.0° |
| C12 | N2 | H6 | 118.4° | 120.0° |
| CL2 | C4 | C3 | 121.1° | 120.0° |
| CL2 | C4 | C5 | 118.6° | 120.0° |
| CL1 | C3 | C4 | 120.8° | 119.9° |
| CL1 | C3 | C2 | 119.3° | 119.9° |
| C3 | C4 | C5 | 120.3° | 120.0° |
| C4 | C3 | C2 | 119.9° | 120.1° |
| C4 | C5 | C6 | 119.7° | 119.9° |
| C4 | C5 | H3 | 120.1° | 120.0° |
| C3 | C2 | C1 | 120.1° | 120.0° |
| C3 | C2 | H2 | 120.0° | 120.0° |
| C5 | C6 | C1 | 120.1° | 119.9° |
| C5 | C6 | N1 | 109.5° | 120.0° |
| C6 | C5 | H3 | 120.2° | 120.1° |
| C2 | C1 | C6 | 119.9° | 120.0° |
| C2 | C1 | H1 | 120.0° | 120.0° |
| C1 | C2 | H2 | 120.0° | 120.0° |
| C1 | C6 | N1 | 130.4° | 120.0° |
| C6 | C1 | H1 | 120.1° | 120.0° |
| C6 | N1 | C7 | 134.1° | 120.0° |
| C6 | N1 | H4 | 113.0° | 120.0° |
| N1 | C7 | O1 | 126.8° | 120.0° |
| N1 | C7 | C8 | 109.7° | 120.0° |
| C7 | N1 | H4 | 113.0° | 120.0° |
| N2 | C8 | C7 | 122.5° | 109.5° |
| N2 | C8 | C9 | 112.1° | 109.4° |
| N2 | C8 | H5 | 102.5° | 109.4° |
| C8 | N2 | H6 | 118.3° | 120.0° |
| O1 | C7 | C8 | 123.1° | 120.0° |
| C7 | C8 | C9 | 112.6° | 109.5° |
| C7 | C8 | H5 | 101.8° | 109.5° |
| C8 | C9 | C11 | 112.8° | 109.5° |
| C8 | C9 | C10 | 112.7° | 109.5° |
| C9 | C8 | H5 | 101.7° | 109.5° |
| C8 | C9 | H7 | 107.1° | 109.4° |
| C11 | C9 | C10 | 109.5° | 109.5° |
| C9 | C11 | H12 | 109.5° | 109.5° |
| C9 | C11 | H13 | 109.5° | 109.5° |
| C9 | C11 | H11 | 109.4° | 109.5° |
| C11 | C9 | H7 | 107.2° | 109.5° |
| C9 | C10 | H10 | 109.5° | 109.5° |
| C9 | C10 | H9 | 109.5° | 109.5° |
| C9 | C10 | H8 | 109.5° | 109.5° |
| C10 | C9 | H7 | 107.3° | 109.5° |
| H10 | C10 | H9 | 109.5° | 109.4° |
| H10 | C10 | H8 | 109.4° | 109.4° |
| H9 | C10 | H8 | 109.5° | 109.5° |
| H12 | C11 | H13 | 109.5° | 109.5° |
| H12 | C11 | H11 | 109.4° | 109.5° |
| H13 | C11 | H11 | 109.5° | 109.5° |
| H16 | C14 | H15 | 109.5° | 109.5° |
| H18 | C16 | H20 | 109.5° | 109.4° |
| H18 | C16 | H19 | 109.5° | 109.5° |
| H20 | C16 | H19 | 109.5° | 109.5° |
| H22 | C17 | H21 | 109.5° | 109.6° |
| H22 | C17 | H23 | 109.5° | 109.4° |
| H21 | C17 | H23 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | P1 | O3 | O2 | 123.8° | 120.0° |
| O4 | P1 | O3 | C13 | 122.0° | 120.0° |
| O4 | P1 | O2 | C13 | 117.6° | 120.0° |
| O4 | P1 | C13 | C14 | 67.2° | 55.1° |
| O4 | P1 | C13 | C12 | 54.0° | 64.9° |
| O4 | P1 | C13 | H14 | 176.4° | 175.1° |
| O4 | P1 | O2 | H24 | 0.0° | 60.0° |
| O4 | P1 | O3 | H25 | 0.0° | 55.0° |
| O3 | P1 | O2 | C13 | 116.9° | 120.0° |
| O3 | P1 | C13 | C14 | 56.8° | 64.8° |
| O3 | P1 | C13 | C12 | 178.1° | 175.2° |
| O3 | P1 | C13 | H14 | 59.5° | 55.2° |
| O3 | P1 | O2 | H24 | 125.5° | 180.0° |
| O2 | P1 | C13 | C14 | 174.7° | 175.2° |
| O2 | P1 | C13 | C12 | 64.1° | 55.1° |
| O2 | P1 | C13 | H14 | 58.4° | 64.8° |
| O2 | P1 | O3 | H25 | 123.8° | 175.0° |
| P1 | C13 | C14 | C12 | 131.8° | 120.0° |
| P1 | C13 | C14 | H14 | 114.7° | 120.0° |
| P1 | C13 | C14 | C15 | 174.1° | 172.1° |
| P1 | C13 | C12 | O5 | 63.1° | 30.0° |
| P1 | C13 | C12 | H14 | 121.2° | 120.0° |
| P1 | C13 | C12 | N2 | 123.2° | 150.0° |
| P1 | C13 | C14 | H16 | 65.0° | 67.8° |
| P1 | C13 | C14 | H15 | 53.1° | 52.2° |
| C13 | P1 | O2 | H24 | 117.6° | 60.0° |
| C13 | P1 | O3 | H25 | 122.0° | 65.0° |
| C13 | C14 | C15 | H16 | 121.0° | 120.1° |
| C13 | C14 | C15 | H15 | 121.0° | 120.0° |
| C13 | C14 | C15 | C17 | 175.0° | 67.4° |
| C14 | C13 | C12 | O5 | 62.4° | 90.0° |
| C14 | C13 | C12 | H14 | 113.4° | 120.0° |
| C13 | C14 | C15 | C16 | 62.3° | 172.6° |
| C14 | C13 | C12 | N2 | 111.4° | 90.0° |
| C13 | C14 | H16 | H15 | 117.0° | 120.0° |
| C13 | C14 | C15 | H17 | 57.5° | 52.6° |
| C14 | C15 | C17 | C16 | 123.2° | 120.0° |
| C14 | C15 | C17 | H17 | 117.6° | 120.0° |
| C15 | C14 | C13 | C12 | 54.1° | 67.9° |
| C14 | C15 | C16 | H17 | 119.6° | 120.0° |
| C15 | C14 | C13 | H14 | 59.4° | 52.2° |
| C15 | C14 | H16 | H15 | 117.0° | 120.0° |
| C14 | C15 | C16 | H18 | 180.0° | 60.0° |
| C14 | C15 | C16 | H20 | 60.0° | 180.0° |
| C14 | C15 | C16 | H19 | 60.0° | 60.0° |
| C14 | C15 | C17 | H22 | 180.0° | 54.3° |
| C14 | C15 | C17 | H21 | 60.0° | 65.8° |
| C14 | C15 | C17 | H23 | 60.0° | 174.2° |
| C17 | C15 | C16 | H17 | 119.0° | 120.0° |
| C17 | C15 | C14 | H16 | 54.0° | 172.5° |
| C17 | C15 | C14 | H15 | 64.1° | 52.5° |
| C17 | C15 | C16 | H18 | 58.6° | 60.0° |
| C17 | C15 | C16 | H20 | 61.4° | 60.0° |
| C17 | C15 | C16 | H19 | 178.6° | 180.0° |
| C15 | C17 | H22 | H21 | 120.0° | 120.1° |
| C15 | C17 | H22 | H23 | 120.0° | 119.9° |
| C15 | C17 | H21 | H23 | 120.0° | 120.0° |
| O5 | C12 | C13 | N2 | 173.8° | 179.9° |
| O5 | C12 | N2 | C8 | 58.4° | 0.0° |
| O5 | C12 | C13 | H14 | 175.8° | 150.0° |
| O5 | C12 | N2 | H6 | 121.6° | 180.0° |
| C13 | C12 | N2 | C8 | 128.0° | 180.0° |
| C12 | C13 | C14 | H16 | 66.8° | 52.2° |
| C12 | C13 | C14 | H15 | 175.0° | 172.2° |
| C13 | C12 | N2 | H6 | 52.0° | 0.0° |
| C16 | C15 | C14 | H16 | 176.8° | 52.5° |
| C16 | C15 | C14 | H15 | 58.7° | 67.5° |
| C15 | C16 | H18 | H20 | 120.0° | 120.0° |
| C15 | C16 | H18 | H19 | 120.0° | 120.0° |
| C15 | C16 | H20 | H19 | 120.0° | 120.0° |
| C16 | C15 | C17 | H22 | 56.8° | 65.7° |
| C16 | C15 | C17 | H21 | 176.8° | 174.2° |
| C16 | C15 | C17 | H23 | 63.2° | 54.2° |
| C12 | N2 | C8 | H6 | 180.0° | 180.0° |
| C12 | N2 | C8 | C7 | 36.1° | 155.0° |
| C12 | N2 | C8 | C9 | 174.8° | 85.0° |
| N2 | C12 | C13 | H14 | 2.0° | 30.0° |
| C12 | N2 | C8 | H5 | 76.9° | 35.0° |
| CL2 | C4 | C3 | CL1 | 4.2° | 0.0° |
| CL2 | C4 | C3 | C5 | 178.2° | 180.0° |
| CL2 | C4 | C3 | C2 | 177.1° | 180.0° |
| CL2 | C4 | C5 | C6 | 177.4° | 179.7° |
| CL2 | C4 | C5 | H3 | 2.6° | 0.0° |
| CL1 | C3 | C4 | C2 | 178.7° | 180.0° |
| CL1 | C3 | C4 | C5 | 177.7° | 180.0° |
| CL1 | C3 | C2 | C1 | 178.3° | 180.0° |
| CL1 | C3 | C2 | H2 | 1.8° | 0.0° |
| C3 | C4 | C5 | C6 | 0.7° | 0.3° |
| C4 | C3 | C2 | C1 | 0.5° | 0.0° |
| C4 | C3 | C2 | H2 | 179.5° | 180.0° |
| C3 | C4 | C5 | H3 | 179.2° | 179.9° |
| C5 | C4 | C3 | C2 | 1.1° | 0.0° |
| C4 | C5 | C6 | H3 | 180.0° | 179.8° |
| C4 | C5 | C6 | C1 | 0.1° | 0.5° |
| C4 | C5 | C6 | N1 | 178.5° | 180.0° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 0.4° | 0.3° |
| C3 | C2 | C1 | H1 | 179.6° | 180.0° |
| C5 | C6 | C1 | C2 | 0.7° | 0.5° |
| C5 | C6 | C1 | N1 | 178.2° | 179.4° |
| C5 | C6 | N1 | C7 | 177.9° | 143.8° |
| C5 | C6 | C1 | H1 | 179.3° | 179.7° |
| C5 | C6 | N1 | H4 | 2.2° | 36.3° |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C2 | C1 | C6 | N1 | 177.6° | 180.0° |
| C1 | C6 | N1 | C7 | 0.5° | 36.8° |
| C6 | C1 | C2 | H2 | 179.7° | 179.8° |
| C1 | C6 | C5 | H3 | 179.9° | 179.7° |
| C1 | C6 | N1 | H4 | 179.5° | 143.2° |
| C6 | N1 | C7 | H4 | 180.0° | 180.0° |
| C6 | N1 | C7 | O1 | 10.3° | 1.2° |
| C6 | N1 | C7 | C8 | 161.7° | 178.7° |
| N1 | C6 | C1 | H1 | 2.4° | 0.3° |
| N1 | C6 | C5 | H3 | 1.5° | 0.2° |
| N1 | C7 | C8 | N2 | 117.1° | 166.4° |
| N1 | C7 | O1 | C8 | 171.0° | 179.9° |
| N1 | C7 | C8 | C9 | 104.4° | 73.6° |
| N1 | C7 | C8 | H5 | 3.8° | 46.5° |
| N2 | C8 | C7 | O1 | 70.5° | 13.7° |
| N2 | C8 | C7 | C9 | 138.5° | 120.0° |
| N2 | C8 | C7 | H5 | 113.4° | 120.0° |
| N2 | C8 | C9 | H5 | 108.8° | 119.9° |
| N2 | C8 | C9 | C11 | 4.8° | 55.4° |
| N2 | C8 | C9 | C10 | 129.4° | 64.6° |
| N2 | C8 | C9 | H7 | 112.9° | 175.5° |
| O1 | C7 | C8 | C9 | 68.0° | 106.3° |
| O1 | C7 | C8 | H5 | 176.1° | 133.6° |
| O1 | C7 | N1 | H4 | 169.7° | 178.8° |
| C7 | C8 | C9 | H5 | 108.2° | 120.1° |
| C7 | C8 | C9 | C11 | 138.1° | 175.4° |
| C7 | C8 | C9 | C10 | 13.5° | 55.4° |
| C7 | C8 | C9 | H7 | 104.2° | 64.5° |
| C8 | C7 | N1 | H4 | 18.3° | 1.3° |
| C7 | C8 | N2 | H6 | 143.9° | 25.0° |
| C8 | C9 | C11 | C10 | 126.4° | 120.0° |
| C8 | C9 | C11 | H7 | 117.6° | 120.0° |
| C8 | C9 | C10 | H7 | 117.6° | 119.9° |
| C8 | C9 | C10 | H10 | 180.0° | 60.0° |
| C8 | C9 | C10 | H9 | 60.0° | 180.0° |
| C8 | C9 | C10 | H8 | 60.0° | 60.0° |
| C8 | C9 | C11 | H12 | 180.0° | 58.1° |
| C8 | C9 | C11 | H13 | 60.0° | 178.1° |
| C8 | C9 | C11 | H11 | 60.0° | 61.9° |
| C9 | C8 | N2 | H6 | 5.2° | 95.0° |
| C11 | C9 | C10 | H7 | 116.0° | 120.0° |
| C11 | C9 | C10 | H10 | 53.6° | 60.0° |
| C11 | C9 | C10 | H9 | 173.6° | 60.0° |
| C11 | C9 | C10 | H8 | 66.4° | 180.0° |
| C9 | C11 | H12 | H13 | 120.0° | 120.0° |
| C9 | C11 | H12 | H11 | 120.0° | 120.0° |
| C9 | C11 | H13 | H11 | 120.0° | 120.0° |
| C11 | C9 | C8 | H5 | 113.7° | 64.5° |
| C9 | C10 | H10 | H9 | 120.0° | 120.0° |
| C9 | C10 | H10 | H8 | 120.0° | 120.0° |
| C9 | C10 | H9 | H8 | 120.0° | 120.1° |
| C10 | C9 | C11 | H12 | 53.6° | 178.1° |
| C10 | C9 | C11 | H13 | 66.4° | 61.9° |
| C10 | C9 | C11 | H11 | 173.6° | 58.1° |
| C10 | C9 | C8 | H5 | 121.7° | 175.5° |
| H1 | C1 | C2 | H2 | 0.3° | 0.0° |
| H10 | C10 | H9 | H8 | 120.0° | 120.0° |
| H10 | C10 | C9 | H7 | 62.4° | 180.0° |
| H9 | C10 | C9 | H7 | 57.6° | 60.1° |
| H8 | C10 | C9 | H7 | 177.6° | 60.0° |
| H12 | C11 | H13 | H11 | 120.0° | 120.0° |
| H12 | C11 | C9 | H7 | 62.4° | 61.9° |
| H13 | C11 | C9 | H7 | 177.6° | 58.1° |
| H11 | C11 | C9 | H7 | 57.6° | 178.2° |
| H14 | C13 | C14 | H16 | 179.7° | 172.2° |
| H14 | C13 | C14 | H15 | 61.6° | 67.8° |
| H16 | C14 | C15 | H17 | 63.5° | 67.5° |
| H15 | C14 | C15 | H17 | 178.4° | 172.5° |
| H17 | C15 | C16 | H18 | 60.4° | 180.0° |
| H17 | C15 | C16 | H20 | 179.6° | 60.0° |
| H17 | C15 | C16 | H19 | 59.6° | 60.0° |
| H17 | C15 | C17 | H22 | 62.4° | 174.3° |
| H17 | C15 | C17 | H21 | 57.6° | 54.2° |
| H17 | C15 | C17 | H23 | 177.6° | 65.8° |
| H18 | C16 | H20 | H19 | 120.0° | 120.0° |
| H22 | C17 | H21 | H23 | 120.0° | 120.0° |
| H5 | C8 | C9 | H7 | 4.0° | 55.5° |
| H5 | C8 | N2 | H6 | 103.1° | 145.0° |
