A1A2R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | sing | 1.51Å | 1.48Å | |
| C14 | C15 | sing | 1.53Å | 1.47Å | |
| C14 | C16 | sing | 1.53Å | 1.50Å | |
| C12 | C13 | doub | 1.33Å | 1.35Å | Aromatic |
| C12 | N6 | sing | 1.32Å | 1.38Å | Aromatic |
| C13 | S1 | sing | 1.76Å | 1.68Å | Aromatic |
| N6 | C11 | doub | 1.30Å | 1.31Å | Aromatic |
| C15 | C16 | sing | 1.53Å | 1.47Å | |
| C11 | S1 | sing | 1.71Å | 1.74Å | Aromatic |
| C11 | N5 | sing | 1.39Å | 1.36Å | |
| N5 | C10 | sing | 1.39Å | 1.37Å | |
| C10 | N7 | doub | 1.33Å | 1.34Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C6 | sing | 1.55Å | 1.56Å | |
| C18 | C4 | sing | 1.55Å | 1.56Å | |
| N7 | C7 | sing | 1.33Å | 1.34Å | Aromatic |
| C9 | N4 | doub | 1.32Å | 1.34Å | Aromatic |
| C7 | N3 | sing | 1.39Å | 1.35Å | |
| C7 | C8 | doub | 1.39Å | 1.42Å | Aromatic |
| N4 | C8 | sing | 1.32Å | 1.34Å | Aromatic |
| O1 | C3 | doub | 1.21Å | 1.24Å | |
| N1 | C1 | trip | 1.14Å | 1.16Å | |
| N3 | C6 | sing | 1.47Å | 1.47Å | |
| C1 | C2 | sing | 1.47Å | 1.45Å | |
| C6 | C5 | sing | 1.54Å | 1.56Å | |
| C6 | C17 | sing | 1.55Å | 1.57Å | |
| C3 | C2 | sing | 1.51Å | 1.51Å | |
| C3 | N2 | sing | 1.35Å | 1.33Å | |
| C4 | N2 | sing | 1.47Å | 1.44Å | |
| C4 | C5 | sing | 1.54Å | 1.57Å | |
| C4 | C17 | sing | 1.55Å | 1.56Å | |
| N5 | H1 | sing | 0.97Å | 1.00Å | |
| C9 | H2 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| C5 | H12 | sing | 1.09Å | 1.10Å | |
| C5 | H13 | sing | 1.09Å | 1.10Å | |
| N3 | H14 | sing | 0.97Å | 1.00Å | |
| C8 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C14 | C15 | 127.9° | 117.5° |
| C13 | C14 | C16 | 109.0° | 117.5° |
| C14 | C13 | C12 | 122.3° | 126.0° |
| C14 | C13 | S1 | 126.8° | 126.0° |
| C13 | C14 | H6 | 115.1° | 115.6° |
| C15 | C14 | C16 | 59.1° | 60.0° |
| C14 | C15 | C16 | 61.3° | 60.0° |
| C15 | C14 | H6 | 115.3° | 117.5° |
| C14 | C15 | H9 | 119.8° | 117.5° |
| C14 | C15 | H10 | 119.8° | 117.4° |
| C14 | C16 | C15 | 59.6° | 60.0° |
| C16 | C14 | H6 | 114.8° | 117.5° |
| C14 | C16 | H7 | 120.1° | 117.5° |
| C14 | C16 | H8 | 120.1° | 117.5° |
| C13 | C12 | N6 | 115.5° | 114.5° |
| C12 | C13 | S1 | 110.9° | 108.1° |
| C13 | C12 | H5 | 122.3° | 122.7° |
| C12 | N6 | C11 | 110.1° | 117.0° |
| N6 | C12 | H5 | 122.3° | 122.8° |
| C13 | S1 | C11 | 89.5° | 90.4° |
| N6 | C11 | S1 | 114.0° | 110.0° |
| N6 | C11 | N5 | 118.3° | 125.0° |
| C15 | C16 | H7 | 120.1° | 117.5° |
| C15 | C16 | H8 | 120.1° | 117.5° |
| C16 | C15 | H9 | 119.8° | 117.6° |
| C16 | C15 | H10 | 119.8° | 117.5° |
| S1 | C11 | N5 | 127.5° | 124.9° |
| C11 | N5 | C10 | 130.1° | 120.0° |
| C11 | N5 | H1 | 114.9° | 120.0° |
| N5 | C10 | N7 | 119.8° | 120.1° |
| N5 | C10 | C9 | 118.8° | 120.0° |
| C10 | N5 | H1 | 114.9° | 120.0° |
| N7 | C10 | C9 | 121.4° | 119.9° |
| C10 | N7 | C7 | 117.4° | 119.9° |
| C10 | C9 | N4 | 121.3° | 120.1° |
| C10 | C9 | H2 | 119.4° | 120.0° |
| C6 | C18 | C4 | 73.4° | 78.6° |
| C18 | C6 | N3 | 129.1° | 129.9° |
| C18 | C6 | C5 | 88.6° | 84.5° |
| C18 | C6 | C17 | 87.3° | 83.2° |
| C6 | C18 | H18 | 117.6° | 115.0° |
| C6 | C18 | H19 | 117.6° | 115.0° |
| C18 | C4 | N2 | 128.5° | 129.1° |
| C18 | C4 | C5 | 88.6° | 84.5° |
| C18 | C4 | C17 | 87.8° | 83.2° |
| C4 | C18 | H18 | 117.6° | 114.9° |
| C4 | C18 | H19 | 117.6° | 115.0° |
| N7 | C7 | N3 | 119.7° | 120.1° |
| N7 | C7 | C8 | 121.0° | 119.9° |
| C9 | N4 | C8 | 117.9° | 120.2° |
| N4 | C9 | H2 | 119.3° | 120.0° |
| N3 | C7 | C8 | 119.2° | 120.0° |
| C7 | N3 | C6 | 124.2° | 120.0° |
| C7 | N3 | H14 | 105.7° | 120.0° |
| C7 | C8 | N4 | 121.0° | 120.1° |
| C7 | C8 | H15 | 119.5° | 119.9° |
| N4 | C8 | H15 | 119.5° | 120.0° |
| O1 | C3 | C2 | 123.9° | 120.0° |
| O1 | C3 | N2 | 123.6° | 120.0° |
| N1 | C1 | C2 | 178.6° | 180.0° |
| N3 | C6 | C5 | 124.6° | 129.1° |
| N3 | C6 | C17 | 126.4° | 129.1° |
| C6 | N3 | H14 | 105.7° | 119.9° |
| C1 | C2 | C3 | 110.9° | 109.5° |
| C1 | C2 | H3 | 109.1° | 109.5° |
| C1 | C2 | H4 | 109.1° | 109.5° |
| C5 | C6 | C17 | 88.0° | 84.5° |
| C6 | C5 | C4 | 73.3° | 78.9° |
| C6 | C5 | H12 | 117.6° | 114.9° |
| C6 | C5 | H13 | 117.6° | 114.9° |
| C6 | C17 | C4 | 73.1° | 78.6° |
| C6 | C17 | H16 | 117.6° | 115.0° |
| C6 | C17 | H17 | 117.7° | 115.0° |
| C2 | C3 | N2 | 112.5° | 120.0° |
| C3 | C2 | H3 | 109.1° | 109.5° |
| C3 | C2 | H4 | 109.1° | 109.5° |
| C3 | N2 | C4 | 121.0° | 120.0° |
| C3 | N2 | H11 | 119.5° | 120.0° |
| N2 | C4 | C5 | 117.0° | 129.0° |
| N2 | C4 | C17 | 133.4° | 129.9° |
| C4 | N2 | H11 | 119.5° | 120.0° |
| C5 | C4 | C17 | 88.0° | 84.5° |
| C4 | C5 | H12 | 117.6° | 115.0° |
| C4 | C5 | H13 | 117.6° | 115.0° |
| C4 | C17 | H16 | 117.6° | 115.0° |
| C4 | C17 | H17 | 117.6° | 115.0° |
| H3 | C2 | H4 | 109.5° | 109.5° |
| H7 | C16 | H8 | 109.4° | 115.6° |
| H9 | C15 | H10 | 109.5° | 115.5° |
| H12 | C5 | H13 | 109.5° | 113.8° |
| H16 | C17 | H17 | 109.5° | 113.8° |
| H18 | C18 | H19 | 109.5° | 113.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C14 | C15 | C16 | 90.8° | 107.5° |
| C13 | C14 | C15 | H6 | 164.3° | 145.1° |
| C13 | C14 | C16 | H6 | 130.8° | 145.1° |
| C14 | C13 | C12 | S1 | 179.1° | 179.5° |
| C14 | C13 | C12 | N6 | 178.8° | 180.0° |
| C14 | C13 | S1 | C11 | 179.5° | 179.9° |
| C14 | C13 | C12 | H5 | 1.3° | 0.5° |
| C13 | C14 | C16 | H7 | 14.1° | 0.0° |
| C13 | C14 | C16 | H8 | 127.1° | 145.0° |
| C13 | C14 | C15 | H9 | 159.4° | 145.0° |
| C13 | C14 | C15 | H10 | 19.0° | 0.0° |
| C15 | C14 | C16 | H6 | 105.8° | 107.4° |
| C15 | C14 | C13 | C12 | 165.3° | 120.1° |
| C15 | C14 | C13 | S1 | 15.8° | 59.4° |
| C14 | C15 | C16 | H9 | 109.8° | 107.5° |
| C14 | C15 | C16 | H10 | 109.8° | 107.4° |
| C15 | C14 | C16 | H7 | 109.4° | 107.5° |
| C15 | C14 | C16 | H8 | 109.4° | 107.5° |
| C14 | C15 | H9 | H10 | 144.0° | 145.6° |
| C16 | C14 | C13 | C12 | 100.1° | 171.4° |
| C16 | C14 | C13 | S1 | 80.9° | 9.2° |
| C14 | C16 | H7 | H8 | 145.0° | 145.7° |
| C13 | C12 | N6 | H5 | 180.0° | 179.5° |
| C13 | C12 | N6 | C11 | 1.8° | 0.3° |
| C12 | C13 | S1 | C11 | 1.4° | 0.4° |
| C12 | C13 | C14 | H6 | 30.4° | 25.6° |
| N6 | C12 | C13 | S1 | 2.1° | 0.5° |
| C12 | N6 | C11 | S1 | 0.6° | 0.0° |
| C12 | N6 | C11 | N5 | 174.8° | 179.8° |
| C13 | S1 | C11 | N6 | 0.5° | 0.2° |
| C13 | S1 | C11 | N5 | 175.4° | 180.0° |
| S1 | C13 | C12 | H5 | 177.8° | 180.0° |
| S1 | C13 | C14 | H6 | 148.5° | 154.9° |
| N6 | C11 | S1 | N5 | 174.9° | 179.8° |
| N6 | C11 | N5 | C10 | 174.2° | 4.9° |
| N6 | C11 | N5 | H1 | 5.8° | 175.2° |
| C11 | N6 | C12 | H5 | 178.2° | 179.9° |
| C15 | C16 | H7 | H8 | 145.0° | 145.7° |
| C16 | C15 | H9 | H10 | 144.0° | 145.8° |
| S1 | C11 | N5 | C10 | 0.6° | 174.9° |
| S1 | C11 | N5 | H1 | 179.4° | 5.1° |
| C11 | N5 | C10 | H1 | 180.0° | 180.0° |
| C11 | N5 | C10 | N7 | 1.3° | 5.2° |
| C11 | N5 | C10 | C9 | 179.2° | 174.7° |
| N5 | C10 | N7 | C9 | 177.8° | 179.9° |
| N5 | C10 | N7 | C7 | 175.1° | 180.0° |
| N5 | C10 | C9 | N4 | 177.8° | 179.7° |
| N5 | C10 | C9 | H2 | 2.3° | 0.1° |
| N7 | C10 | C9 | N4 | 0.1° | 0.3° |
| C10 | N7 | C7 | N3 | 179.2° | 179.9° |
| C10 | N7 | C7 | C8 | 3.4° | 0.2° |
| N7 | C10 | N5 | H1 | 178.7° | 174.8° |
| N7 | C10 | C9 | H2 | 179.9° | 180.0° |
| C9 | C10 | N7 | C7 | 2.7° | 0.1° |
| C10 | C9 | N4 | H2 | 180.0° | 179.7° |
| C10 | C9 | N4 | C8 | 1.7° | 0.3° |
| C9 | C10 | N5 | H1 | 0.8° | 5.3° |
| C6 | C18 | C4 | H18 | 112.9° | 112.4° |
| C6 | C18 | C4 | H19 | 112.9° | 112.5° |
| C18 | C6 | N3 | C7 | 85.9° | 58.8° |
| C18 | C6 | N3 | C5 | 121.4° | 121.2° |
| C18 | C6 | N3 | C17 | 121.6° | 118.8° |
| C18 | C6 | C5 | C17 | 87.4° | 83.7° |
| C6 | C18 | C4 | N2 | 167.3° | 179.2° |
| C6 | C18 | C4 | C5 | 43.3° | 41.7° |
| C6 | C18 | C4 | C17 | 44.8° | 43.4° |
| C18 | C6 | C5 | H12 | 156.1° | 154.4° |
| C18 | C6 | C5 | H13 | 69.6° | 70.7° |
| C18 | C6 | N3 | H14 | 36.1° | 121.2° |
| C18 | C6 | C17 | H16 | 68.4° | 69.1° |
| C18 | C6 | C17 | H17 | 157.3° | 155.8° |
| C6 | C18 | H18 | H19 | 137.6° | 135.8° |
| C4 | C18 | C6 | N3 | 178.8° | 179.9° |
| C18 | C4 | N2 | C3 | 70.6° | 60.0° |
| C18 | C4 | N2 | C5 | 111.6° | 120.0° |
| C18 | C4 | N2 | C17 | 133.0° | 118.9° |
| C18 | C4 | C5 | C17 | 87.8° | 83.7° |
| C18 | C4 | N2 | H11 | 109.4° | 119.9° |
| C18 | C4 | C5 | H12 | 156.4° | 154.3° |
| C18 | C4 | C5 | H13 | 69.4° | 70.6° |
| C18 | C4 | C17 | H16 | 68.2° | 69.1° |
| C18 | C4 | C17 | H17 | 157.5° | 155.8° |
| C4 | C18 | H18 | H19 | 137.6° | 135.6° |
| N7 | C7 | N3 | C8 | 175.9° | 179.7° |
| N7 | C7 | C8 | N4 | 1.7° | 0.3° |
| N7 | C7 | N3 | C6 | 23.7° | 179.7° |
| N7 | C7 | N3 | H14 | 98.3° | 0.3° |
| N7 | C7 | C8 | H15 | 178.2° | 179.8° |
| C9 | N4 | C8 | C7 | 0.9° | 0.0° |
| C9 | N4 | C8 | H15 | 179.1° | 179.9° |
| N3 | C7 | C8 | N4 | 177.6° | 180.0° |
| C7 | N3 | C6 | H14 | 122.0° | 180.0° |
| C7 | N3 | C6 | C5 | 35.5° | 180.0° |
| C7 | N3 | C6 | C17 | 152.5° | 60.0° |
| N3 | C7 | C8 | H15 | 2.4° | 0.1° |
| C7 | C8 | N4 | H15 | 180.0° | 179.9° |
| C8 | C7 | N3 | C6 | 160.4° | 0.0° |
| C8 | C7 | N3 | H14 | 77.6° | 180.0° |
| C8 | N4 | C9 | H2 | 178.3° | 180.0° |
| O1 | C3 | C2 | C1 | 5.4° | 0.0° |
| O1 | C3 | C2 | N2 | 178.2° | 180.0° |
| O1 | C3 | N2 | C4 | 2.0° | 0.0° |
| O1 | C3 | C2 | H3 | 114.8° | 120.0° |
| O1 | C3 | C2 | H4 | 125.6° | 120.0° |
| O1 | C3 | N2 | H11 | 178.0° | 180.0° |
| N1 | C1 | C2 | C3 | 153.1° | 80.3° |
| N1 | C1 | C2 | H3 | 86.7° | 159.7° |
| N1 | C1 | C2 | H4 | 32.9° | 39.7° |
| N3 | C6 | C5 | C17 | 134.2° | 137.5° |
| N3 | C6 | C5 | C4 | 178.2° | 179.4° |
| N3 | C6 | C17 | C4 | 177.0° | 179.2° |
| N3 | C6 | C5 | H12 | 65.4° | 66.8° |
| N3 | C6 | C5 | H13 | 68.9° | 68.1° |
| N3 | C6 | C17 | H16 | 70.2° | 68.3° |
| N3 | C6 | C17 | H17 | 64.2° | 66.8° |
| N3 | C6 | C18 | H18 | 65.9° | 67.5° |
| N3 | C6 | C18 | H19 | 68.3° | 67.7° |
| C1 | C2 | C3 | H3 | 120.2° | 120.0° |
| C1 | C2 | C3 | H4 | 120.2° | 120.0° |
| C1 | C2 | C3 | N2 | 176.4° | 180.0° |
| C1 | C2 | H3 | H4 | 119.4° | 120.0° |
| C6 | C5 | C4 | N2 | 176.8° | 179.4° |
| C6 | C5 | C4 | H12 | 112.9° | 112.5° |
| C6 | C5 | C4 | H13 | 112.9° | 112.4° |
| C5 | C6 | C17 | C4 | 44.2° | 41.7° |
| C6 | C5 | H12 | H13 | 137.6° | 135.4° |
| C5 | C6 | N3 | H14 | 157.5° | 0.0° |
| C5 | C6 | C17 | H16 | 157.1° | 154.2° |
| C5 | C6 | C17 | H17 | 68.6° | 70.7° |
| C5 | C6 | C18 | H18 | 69.4° | 70.6° |
| C5 | C6 | C18 | H19 | 156.4° | 154.1° |
| C6 | C17 | C4 | N2 | 170.3° | 179.8° |
| C6 | C17 | C4 | H16 | 112.8° | 112.4° |
| C6 | C17 | C4 | H17 | 112.9° | 112.4° |
| C17 | C6 | C5 | H12 | 68.8° | 70.7° |
| C17 | C6 | C5 | H13 | 157.0° | 154.4° |
| C17 | C6 | N3 | H14 | 85.5° | 120.0° |
| C6 | C17 | H16 | H17 | 137.8° | 135.7° |
| C17 | C6 | C18 | H18 | 157.5° | 155.7° |
| C17 | C6 | C18 | H19 | 68.4° | 69.0° |
| C2 | C3 | N2 | C4 | 176.3° | 180.0° |
| C3 | C2 | H3 | H4 | 119.4° | 120.0° |
| C2 | C3 | N2 | H11 | 3.7° | 0.0° |
| C3 | N2 | C4 | H11 | 180.0° | 179.9° |
| C3 | N2 | C4 | C5 | 177.8° | 180.0° |
| C3 | N2 | C4 | C17 | 62.5° | 58.9° |
| N2 | C3 | C2 | H3 | 63.4° | 60.0° |
| N2 | C3 | C2 | H4 | 56.2° | 60.0° |
| N2 | C4 | C5 | C17 | 138.9° | 138.7° |
| N2 | C4 | C5 | H12 | 70.4° | 68.1° |
| N2 | C4 | C5 | H13 | 63.9° | 67.0° |
| N2 | C4 | C17 | H16 | 76.9° | 67.7° |
| N2 | C4 | C17 | H17 | 57.4° | 67.4° |
| N2 | C4 | C18 | H18 | 54.4° | 66.8° |
| N2 | C4 | C18 | H19 | 79.8° | 68.3° |
| C5 | C4 | N2 | H11 | 2.2° | 0.1° |
| C4 | C5 | H12 | H13 | 137.7° | 135.6° |
| C5 | C4 | C17 | H16 | 156.8° | 154.2° |
| C5 | C4 | C17 | H17 | 68.8° | 70.6° |
| C5 | C4 | C18 | H18 | 69.6° | 70.7° |
| C5 | C4 | C18 | H19 | 156.2° | 154.2° |
| C17 | C4 | N2 | H11 | 117.5° | 121.2° |
| C17 | C4 | C5 | H12 | 68.6° | 70.6° |
| C17 | C4 | C5 | H13 | 157.2° | 154.3° |
| C4 | C17 | H16 | H17 | 137.8° | 135.7° |
| C17 | C4 | C18 | H18 | 157.7° | 155.8° |
| C17 | C4 | C18 | H19 | 68.1° | 69.1° |
| H6 | C14 | C16 | H7 | 144.9° | 145.0° |
| H6 | C14 | C16 | H8 | 3.6° | 0.0° |
| H6 | C14 | C15 | H9 | 4.9° | 0.1° |
| H6 | C14 | C15 | H10 | 145.2° | 145.0° |
| H7 | C16 | C15 | H9 | 140.8° | 145.0° |
| H7 | C16 | C15 | H10 | 0.5° | 0.1° |
| H8 | C16 | C15 | H9 | 0.5° | 0.0° |
| H8 | C16 | C15 | H10 | 140.8° | 145.1° |
