A1AW9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | O1 | sing | 1.43Å | 1.42Å | |
| C3 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C5 | sing | 1.35Å | 1.36Å | |
| C5 | S1 | doub | 1.71Å | 1.68Å | |
| C5 | N2 | sing | 1.35Å | 1.34Å | |
| N2 | C6 | sing | 1.46Å | 1.46Å | |
| C6 | C7 | sing | 1.55Å | 1.55Å | |
| C7 | C8 | sing | 1.56Å | 1.52Å | |
| C8 | C9 | sing | 1.56Å | 1.53Å | |
| C9 | C10 | sing | 1.55Å | 1.54Å | |
| C10 | C11 | sing | 1.56Å | 1.53Å | |
| C11 | C12 | sing | 1.57Å | 1.53Å | |
| C6 | C11 | sing | 1.56Å | 1.55Å | |
| C8 | C12 | sing | 1.57Å | 1.53Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| C10 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C12 | H22 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| O1 | H9 | sing | 0.97Å | 0.95Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 115.1° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C1 | C2 | H5 | 108.0° | 109.5° |
| C1 | C2 | H4 | 108.1° | 109.5° |
| C2 | C3 | C4 | 111.5° | 109.5° |
| C2 | C3 | N1 | 114.5° | 109.5° |
| C3 | C2 | H5 | 108.0° | 109.5° |
| C3 | C2 | H4 | 108.0° | 109.4° |
| C2 | C3 | H6 | 107.5° | 109.5° |
| C3 | C4 | O1 | 110.7° | 109.4° |
| C4 | C3 | N1 | 107.1° | 109.5° |
| C4 | C3 | H6 | 107.7° | 109.5° |
| C3 | C4 | H8 | 109.2° | 109.5° |
| C3 | C4 | H7 | 109.2° | 109.5° |
| O1 | C4 | H8 | 109.2° | 109.5° |
| O1 | C4 | H7 | 109.2° | 109.4° |
| C4 | O1 | H9 | 109.5° | 114.0° |
| C3 | N1 | C5 | 128.2° | 120.0° |
| N1 | C3 | H6 | 108.3° | 109.4° |
| C3 | N1 | H10 | 115.9° | 120.0° |
| N1 | C5 | S1 | 128.3° | 120.0° |
| N1 | C5 | N2 | 112.1° | 120.0° |
| C5 | N1 | H10 | 115.9° | 120.0° |
| S1 | C5 | N2 | 119.2° | 120.0° |
| C5 | N2 | C6 | 122.7° | 120.0° |
| C5 | N2 | H11 | 118.6° | 120.0° |
| N2 | C6 | C7 | 114.4° | 110.4° |
| N2 | C6 | C11 | 114.9° | 110.4° |
| N2 | C6 | H12 | 109.0° | 110.5° |
| C6 | N2 | H11 | 118.6° | 120.0° |
| C6 | C7 | C8 | 103.2° | 104.6° |
| C7 | C6 | C11 | 102.5° | 104.6° |
| C7 | C6 | H12 | 107.7° | 110.4° |
| C6 | C7 | H14 | 111.0° | 110.4° |
| C6 | C7 | H13 | 111.0° | 110.4° |
| C7 | C8 | C9 | 108.6° | 104.5° |
| C7 | C8 | C12 | 100.8° | 100.7° |
| C8 | C7 | H14 | 111.0° | 110.4° |
| C8 | C7 | H13 | 111.0° | 110.5° |
| C7 | C8 | H15 | 114.7° | 115.9° |
| C8 | C9 | C10 | 103.9° | 104.6° |
| C9 | C8 | C12 | 102.0° | 100.7° |
| C9 | C8 | H15 | 114.5° | 115.9° |
| C8 | C9 | H16 | 110.8° | 110.4° |
| C8 | C9 | H17 | 110.8° | 110.4° |
| C9 | C10 | C11 | 102.3° | 104.7° |
| C9 | C10 | H18 | 111.3° | 110.4° |
| C9 | C10 | H19 | 111.2° | 110.5° |
| C10 | C9 | H16 | 110.9° | 110.4° |
| C10 | C9 | H17 | 110.8° | 110.4° |
| C10 | C11 | C12 | 101.1° | 100.7° |
| C10 | C11 | C6 | 110.6° | 104.5° |
| C11 | C10 | H18 | 111.2° | 110.4° |
| C11 | C10 | H19 | 111.2° | 110.4° |
| C10 | C11 | H20 | 114.2° | 116.0° |
| C12 | C11 | C6 | 101.1° | 100.6° |
| C11 | C12 | C8 | 94.3° | 96.1° |
| C12 | C11 | H20 | 114.4° | 116.3° |
| C11 | C12 | H21 | 113.1° | 112.0° |
| C11 | C12 | H22 | 113.1° | 111.9° |
| C6 | C11 | H20 | 114.1° | 116.5° |
| C11 | C6 | H12 | 107.8° | 110.4° |
| C8 | C12 | H21 | 113.1° | 112.1° |
| C8 | C12 | H22 | 113.1° | 112.1° |
| C12 | C8 | H15 | 114.7° | 116.8° |
| H3 | C1 | H2 | 109.5° | 109.4° |
| H3 | C1 | H1 | 109.4° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.4° |
| H18 | C10 | H19 | 109.5° | 110.3° |
| H21 | C12 | H22 | 109.5° | 111.7° |
| H5 | C2 | H4 | 109.5° | 109.5° |
| H8 | C4 | H7 | 109.5° | 109.5° |
| H14 | C7 | H13 | 109.5° | 110.5° |
| H16 | C9 | H17 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H5 | 120.8° | 120.0° |
| C1 | C2 | C3 | H4 | 120.9° | 120.0° |
| C1 | C2 | C3 | C4 | 168.8° | 175.0° |
| C1 | C2 | C3 | N1 | 69.4° | 65.0° |
| C2 | C1 | H3 | H2 | 120.0° | 120.1° |
| C2 | C1 | H3 | H1 | 120.0° | 120.1° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C1 | C2 | H5 | H4 | 117.4° | 120.0° |
| C1 | C2 | C3 | H6 | 51.0° | 54.9° |
| C2 | C3 | C4 | N1 | 126.0° | 120.0° |
| C2 | C3 | C4 | H6 | 117.7° | 120.1° |
| C2 | C3 | C4 | O1 | 175.9° | 55.0° |
| C2 | C3 | N1 | H6 | 119.9° | 120.0° |
| C2 | C3 | N1 | C5 | 51.2° | 155.0° |
| C3 | C2 | C1 | H3 | 180.0° | 60.0° |
| C3 | C2 | C1 | H2 | 60.0° | 180.0° |
| C3 | C2 | C1 | H1 | 60.0° | 60.1° |
| C3 | C2 | H5 | H4 | 117.4° | 120.0° |
| C2 | C3 | C4 | H8 | 55.7° | 65.0° |
| C2 | C3 | C4 | H7 | 64.0° | 175.0° |
| C2 | C3 | N1 | H10 | 128.8° | 25.0° |
| C3 | C4 | O1 | H8 | 120.2° | 120.0° |
| C3 | C4 | O1 | H7 | 120.2° | 120.0° |
| C4 | C3 | N1 | H6 | 115.9° | 120.0° |
| C4 | C3 | N1 | C5 | 72.9° | 85.0° |
| C4 | C3 | C2 | H5 | 70.3° | 65.0° |
| C4 | C3 | C2 | H4 | 48.0° | 55.0° |
| C3 | C4 | H8 | H7 | 119.5° | 120.0° |
| C3 | C4 | O1 | H9 | 180.0° | 180.0° |
| C4 | C3 | N1 | H10 | 107.0° | 95.0° |
| O1 | C4 | C3 | N1 | 49.9° | 65.0° |
| O1 | C4 | C3 | H6 | 66.4° | 175.0° |
| O1 | C4 | H8 | H7 | 119.4° | 120.0° |
| C3 | N1 | C5 | H10 | 180.0° | 180.0° |
| C3 | N1 | C5 | S1 | 12.8° | 0.0° |
| C3 | N1 | C5 | N2 | 159.6° | 180.0° |
| N1 | C3 | C2 | H5 | 51.5° | 55.0° |
| N1 | C3 | C2 | H4 | 169.8° | 175.0° |
| N1 | C3 | C4 | H8 | 70.3° | 175.0° |
| N1 | C3 | C4 | H7 | 170.1° | 55.0° |
| N1 | C5 | S1 | N2 | 172.0° | 180.0° |
| N1 | C5 | N2 | C6 | 8.9° | 180.0° |
| C5 | N1 | C3 | H6 | 171.2° | 35.0° |
| N1 | C5 | N2 | H11 | 171.1° | 0.0° |
| S1 | C5 | N2 | C6 | 164.3° | 0.0° |
| S1 | C5 | N1 | H10 | 167.2° | 180.0° |
| S1 | C5 | N2 | H11 | 15.7° | 180.0° |
| C5 | N2 | C6 | H11 | 180.0° | 180.0° |
| C5 | N2 | C6 | C7 | 125.2° | 156.7° |
| C5 | N2 | C6 | C11 | 116.5° | 88.1° |
| C5 | N2 | C6 | H12 | 4.6° | 34.3° |
| N2 | C5 | N1 | H10 | 20.4° | 0.0° |
| N2 | C6 | C7 | C11 | 125.1° | 118.8° |
| N2 | C6 | C7 | H12 | 121.3° | 122.5° |
| N2 | C6 | C7 | C8 | 123.3° | 118.8° |
| N2 | C6 | C11 | C10 | 52.6° | 48.5° |
| N2 | C6 | C11 | C12 | 159.0° | 152.5° |
| N2 | C6 | C11 | H12 | 121.8° | 122.5° |
| N2 | C6 | C11 | H20 | 77.7° | 80.9° |
| N2 | C6 | C7 | H14 | 4.3° | 0.0° |
| N2 | C6 | C7 | H13 | 117.7° | 122.4° |
| C6 | C7 | C8 | H14 | 119.0° | 118.8° |
| C6 | C7 | C8 | H13 | 119.0° | 118.8° |
| C6 | C7 | C8 | C9 | 69.3° | 70.3° |
| C7 | C6 | C11 | C10 | 72.1° | 70.3° |
| C7 | C6 | C11 | C12 | 34.3° | 33.8° |
| C7 | C6 | C11 | H12 | 113.5° | 118.8° |
| C6 | C7 | C8 | C12 | 37.4° | 33.8° |
| C7 | C6 | C11 | H20 | 157.6° | 160.4° |
| C6 | C7 | H14 | H13 | 122.9° | 122.3° |
| C6 | C7 | C8 | H15 | 161.1° | 160.8° |
| C7 | C6 | N2 | H11 | 54.7° | 23.3° |
| C7 | C8 | C9 | C12 | 105.9° | 104.1° |
| C7 | C8 | C9 | H15 | 129.7° | 128.9° |
| C7 | C8 | C9 | C10 | 74.6° | 70.3° |
| C7 | C8 | C12 | C11 | 57.8° | 53.6° |
| C8 | C7 | C6 | C11 | 1.8° | 0.0° |
| C7 | C8 | C12 | H15 | 123.8° | 126.4° |
| C7 | C8 | C12 | H21 | 59.6° | 63.1° |
| C7 | C8 | C12 | H22 | 175.2° | 170.3° |
| C8 | C7 | C6 | H12 | 115.4° | 118.8° |
| C8 | C7 | H14 | H13 | 122.9° | 122.5° |
| C7 | C8 | C9 | H16 | 44.5° | 170.9° |
| C7 | C8 | C9 | H17 | 166.3° | 48.5° |
| C8 | C9 | C10 | H16 | 119.1° | 118.8° |
| C8 | C9 | C10 | H17 | 119.1° | 118.7° |
| C8 | C9 | C10 | C11 | 4.7° | 0.0° |
| C9 | C8 | C12 | C11 | 54.1° | 53.6° |
| C9 | C8 | C12 | H15 | 124.4° | 126.4° |
| C8 | C9 | C10 | H18 | 123.5° | 118.9° |
| C8 | C9 | C10 | H19 | 114.1° | 118.8° |
| C9 | C8 | C12 | H21 | 171.5° | 170.3° |
| C9 | C8 | C12 | H22 | 63.4° | 63.1° |
| C9 | C8 | C7 | H14 | 49.7° | 48.5° |
| C9 | C8 | C7 | H13 | 171.7° | 170.9° |
| C8 | C9 | H16 | H17 | 122.6° | 122.4° |
| C9 | C10 | C11 | H18 | 118.9° | 118.8° |
| C9 | C10 | C11 | H19 | 118.8° | 118.9° |
| C9 | C10 | C11 | C12 | 39.1° | 33.8° |
| C9 | C10 | C11 | C6 | 67.3° | 70.3° |
| C10 | C9 | C8 | C12 | 31.3° | 33.8° |
| C9 | C10 | H18 | H19 | 123.3° | 122.4° |
| C9 | C10 | C11 | H20 | 162.4° | 160.1° |
| C10 | C9 | C8 | H15 | 155.8° | 160.8° |
| C10 | C9 | H16 | H17 | 122.6° | 122.4° |
| C10 | C11 | C12 | C6 | 113.8° | 107.1° |
| C10 | C11 | C12 | H20 | 123.2° | 126.1° |
| C10 | C11 | C6 | H20 | 130.4° | 129.3° |
| C10 | C11 | C12 | C8 | 57.4° | 53.5° |
| C11 | C10 | H18 | H19 | 123.3° | 122.3° |
| C10 | C11 | C12 | H21 | 174.7° | 170.3° |
| C10 | C11 | C12 | H22 | 60.1° | 63.3° |
| C10 | C11 | C6 | H12 | 174.4° | 171.0° |
| C11 | C10 | C9 | H16 | 114.4° | 118.7° |
| C11 | C10 | C9 | H17 | 123.8° | 118.8° |
| C12 | C11 | C6 | H20 | 123.2° | 126.6° |
| C11 | C12 | C8 | H21 | 117.4° | 116.7° |
| C11 | C12 | C8 | H22 | 117.4° | 116.7° |
| C12 | C11 | C10 | H18 | 158.0° | 85.1° |
| C12 | C11 | C10 | H19 | 79.7° | 152.7° |
| C11 | C12 | H21 | H22 | 127.1° | 126.5° |
| C12 | C11 | C6 | H12 | 79.2° | 85.0° |
| C11 | C12 | C8 | H15 | 178.4° | 180.0° |
| C6 | C11 | C12 | C8 | 56.4° | 53.6° |
| C6 | C11 | C10 | H18 | 51.6° | 170.9° |
| C6 | C11 | C10 | H19 | 173.9° | 48.6° |
| C6 | C11 | C12 | H21 | 60.9° | 63.2° |
| C6 | C11 | C12 | H22 | 173.9° | 170.4° |
| C11 | C6 | C7 | H14 | 120.8° | 118.8° |
| C11 | C6 | C7 | H13 | 117.2° | 118.8° |
| C11 | C6 | N2 | H11 | 63.5° | 91.9° |
| C8 | C12 | C11 | H20 | 179.5° | 179.6° |
| C8 | C12 | H21 | H22 | 127.1° | 126.8° |
| C12 | C8 | C7 | H14 | 156.3° | 152.6° |
| C12 | C8 | C7 | H13 | 81.6° | 85.0° |
| C12 | C8 | C9 | H16 | 150.4° | 85.0° |
| C12 | C8 | C9 | H17 | 87.8° | 152.6° |
| H3 | C1 | H2 | H1 | 120.0° | 119.9° |
| H3 | C1 | C2 | H5 | 59.2° | 180.0° |
| H3 | C1 | C2 | H4 | 59.2° | 60.0° |
| H2 | C1 | C2 | H5 | 60.8° | 60.0° |
| H2 | C1 | C2 | H4 | 179.2° | 60.1° |
| H1 | C1 | C2 | H5 | 179.2° | 60.0° |
| H1 | C1 | C2 | H4 | 60.8° | 180.0° |
| H18 | C10 | C11 | H20 | 78.7° | 41.2° |
| H18 | C10 | C9 | H16 | 4.4° | 0.1° |
| H18 | C10 | C9 | H17 | 117.4° | 122.4° |
| H19 | C10 | C11 | H20 | 43.6° | 81.0° |
| H19 | C10 | C9 | H16 | 126.8° | 122.4° |
| H19 | C10 | C9 | H17 | 4.9° | 0.1° |
| H20 | C11 | C12 | H21 | 62.1° | 63.6° |
| H20 | C11 | C12 | H22 | 63.1° | 62.8° |
| H20 | C11 | C6 | H12 | 44.0° | 41.6° |
| H21 | C12 | C8 | H15 | 64.2° | 63.3° |
| H22 | C12 | C8 | H15 | 61.0° | 63.3° |
| H5 | C2 | C3 | H6 | 171.9° | 175.0° |
| H4 | C2 | C3 | H6 | 69.8° | 65.0° |
| H6 | C3 | C4 | H8 | 173.4° | 55.0° |
| H6 | C3 | C4 | H7 | 53.7° | 65.0° |
| H6 | C3 | N1 | H10 | 8.8° | 145.0° |
| H8 | C4 | O1 | H9 | 59.9° | 60.0° |
| H7 | C4 | O1 | H9 | 59.8° | 60.0° |
| H12 | C6 | C7 | H14 | 125.6° | 122.4° |
| H12 | C6 | C7 | H13 | 3.6° | 0.1° |
| H12 | C6 | N2 | H11 | 175.4° | 145.7° |
| H14 | C7 | C8 | H15 | 79.9° | 80.4° |
| H13 | C7 | C8 | H15 | 42.1° | 42.1° |
| H15 | C8 | C9 | H16 | 85.1° | 42.1° |
| H15 | C8 | C9 | H17 | 36.7° | 80.4° |
