A1L9M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | O3 | doub | 1.21Å | 1.20Å | |
| C9 | C7 | sing | 1.51Å | 1.54Å | |
| O6 | C17 | doub | 1.21Å | 1.25Å | |
| N5 | C8 | sing | 1.46Å | 1.47Å | |
| N5 | C10 | doub | 1.24Å | 1.29Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| C7 | N4 | sing | 1.46Å | 1.45Å | |
| C8 | S2 | sing | 1.82Å | 1.81Å | |
| C17 | C10 | sing | 1.48Å | 1.33Å | |
| C17 | O5 | sing | 1.35Å | 1.28Å | |
| N4 | C6 | sing | 1.35Å | 1.34Å | |
| C10 | C11 | sing | 1.49Å | 1.52Å | |
| O2 | C6 | doub | 1.22Å | 1.23Å | |
| C6 | C2 | sing | 1.48Å | 1.56Å | |
| N3 | C5 | sing | 1.39Å | 1.32Å | |
| S2 | C12 | sing | 1.82Å | 1.82Å | |
| N2 | C5 | doub | 1.30Å | 1.35Å | Aromatic |
| N2 | C3 | sing | 1.33Å | 1.43Å | Aromatic |
| C16 | O4 | sing | 1.43Å | 1.42Å | |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| C13 | C11 | sing | 1.53Å | 1.55Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C5 | S1 | sing | 1.76Å | 1.73Å | Aromatic |
| C2 | C3 | sing | 1.48Å | 1.44Å | |
| C2 | N1 | doub | 1.30Å | 1.31Å | |
| C3 | C4 | doub | 1.35Å | 1.34Å | Aromatic |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| O1 | N1 | sing | 1.42Å | 1.40Å | |
| O1 | C1 | sing | 1.43Å | 1.44Å | |
| C4 | S1 | sing | 1.76Å | 1.74Å | Aromatic |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| N4 | H15 | sing | 0.97Å | 1.00Å | |
| C9 | H18 | sing | 1.08Å | 1.08Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| C16 | H23 | sing | 1.09Å | 1.10Å | |
| C16 | H24 | sing | 1.09Å | 1.10Å | |
| O4 | H25 | sing | 0.97Å | 0.95Å | |
| O5 | H26 | sing | 0.97Å | 0.95Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| N3 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C9 | C7 | 117.4° | 120.0° |
| O3 | C9 | H18 | 121.3° | 120.0° |
| C9 | C7 | C8 | 111.8° | 109.5° |
| C9 | C7 | N4 | 113.8° | 109.5° |
| C9 | C7 | H4 | 106.2° | 109.5° |
| C7 | C9 | H18 | 121.3° | 120.0° |
| O6 | C17 | C10 | 114.5° | 120.0° |
| O6 | C17 | O5 | 126.1° | 120.0° |
| C8 | N5 | C10 | 126.8° | 128.3° |
| N5 | C8 | C7 | 106.0° | 109.5° |
| N5 | C8 | S2 | 114.4° | 109.3° |
| N5 | C8 | H5 | 111.3° | 109.5° |
| N5 | C10 | C17 | 109.7° | 114.8° |
| N5 | C10 | C11 | 128.9° | 130.5° |
| C8 | C7 | N4 | 111.2° | 109.5° |
| C7 | C8 | S2 | 107.6° | 109.5° |
| C8 | C7 | H4 | 106.2° | 109.5° |
| C7 | C8 | H5 | 110.4° | 109.5° |
| C7 | N4 | C6 | 136.4° | 120.0° |
| N4 | C7 | H4 | 107.2° | 109.4° |
| C7 | N4 | H15 | 111.8° | 120.0° |
| C8 | S2 | C12 | 105.2° | 101.1° |
| S2 | C8 | H5 | 107.1° | 109.5° |
| C10 | C17 | O5 | 119.3° | 120.0° |
| C17 | C10 | C11 | 121.4° | 114.7° |
| C17 | O5 | H26 | 109.5° | 117.0° |
| N4 | C6 | O2 | 108.6° | 120.0° |
| N4 | C6 | C2 | 137.6° | 120.0° |
| C6 | N4 | H15 | 111.8° | 120.0° |
| C10 | C11 | C13 | 110.6° | 109.0° |
| C10 | C11 | C12 | 112.1° | 111.7° |
| C10 | C11 | H19 | 107.7° | 109.0° |
| O2 | C6 | C2 | 113.8° | 120.0° |
| C6 | C2 | C3 | 114.7° | 120.0° |
| C6 | C2 | N1 | 133.5° | 120.0° |
| N3 | C5 | N2 | 123.9° | 125.2° |
| N3 | C5 | S1 | 124.0° | 125.3° |
| C5 | N3 | H1 | 109.5° | 119.9° |
| C5 | N3 | H13 | 109.4° | 120.0° |
| S2 | C12 | C11 | 113.8° | 107.8° |
| S2 | C12 | H20 | 108.4° | 109.8° |
| S2 | C12 | H21 | 108.4° | 109.8° |
| C5 | N2 | C3 | 112.0° | 116.8° |
| N2 | C5 | S1 | 112.1° | 109.5° |
| N2 | C3 | C2 | 122.2° | 122.4° |
| N2 | C3 | C4 | 112.0° | 115.2° |
| O4 | C16 | C15 | 114.5° | 109.5° |
| O4 | C16 | H23 | 108.2° | 109.5° |
| O4 | C16 | H24 | 108.2° | 109.5° |
| C16 | O4 | H25 | 109.5° | 114.0° |
| C16 | C15 | C14 | 118.5° | 109.5° |
| C16 | C15 | H9 | 107.2° | 109.5° |
| C15 | C16 | H23 | 108.2° | 109.4° |
| C15 | C16 | H24 | 108.2° | 109.5° |
| C16 | C15 | H3 | 107.2° | 109.5° |
| C11 | C13 | C14 | 116.8° | 109.4° |
| C13 | C11 | C12 | 111.2° | 109.0° |
| C11 | C13 | H7 | 107.6° | 109.4° |
| C11 | C13 | H8 | 107.6° | 109.5° |
| C13 | C11 | H19 | 107.4° | 109.1° |
| C13 | C14 | C15 | 115.6° | 109.4° |
| C14 | C13 | H7 | 107.6° | 109.5° |
| C14 | C13 | H8 | 107.6° | 109.5° |
| C13 | C14 | H22 | 108.0° | 109.5° |
| C13 | C14 | H6 | 107.9° | 109.5° |
| C12 | C11 | H19 | 107.6° | 109.0° |
| C11 | C12 | H20 | 108.4° | 109.8° |
| C11 | C12 | H21 | 108.4° | 109.8° |
| C5 | S1 | C4 | 90.2° | 90.2° |
| C3 | C2 | N1 | 111.6° | 120.0° |
| C2 | C3 | C4 | 125.8° | 122.4° |
| C2 | N1 | O1 | 115.2° | 120.0° |
| C3 | C4 | S1 | 112.0° | 108.2° |
| C3 | C4 | H2 | 124.0° | 125.9° |
| C14 | C15 | H9 | 107.2° | 109.5° |
| C15 | C14 | H22 | 107.9° | 109.5° |
| C14 | C15 | H3 | 107.2° | 109.4° |
| C15 | C14 | H6 | 107.9° | 109.4° |
| N1 | O1 | C1 | 108.1° | 114.0° |
| O1 | C1 | H10 | 109.5° | 109.4° |
| O1 | C1 | H11 | 109.5° | 109.5° |
| O1 | C1 | H12 | 109.5° | 109.5° |
| S1 | C4 | H2 | 124.0° | 125.9° |
| H1 | N3 | H13 | 109.4° | 120.1° |
| H7 | C13 | H8 | 109.5° | 109.5° |
| H9 | C15 | H3 | 109.5° | 109.5° |
| H10 | C1 | H11 | 109.5° | 109.4° |
| H10 | C1 | H12 | 109.4° | 109.4° |
| H11 | C1 | H12 | 109.4° | 109.5° |
| H20 | C12 | H21 | 109.5° | 109.8° |
| H22 | C14 | H6 | 109.5° | 109.5° |
| H23 | C16 | H24 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C9 | C7 | H18 | 180.0° | 179.9° |
| O3 | C9 | C7 | C8 | 115.8° | 120.0° |
| O3 | C9 | C7 | N4 | 117.3° | 0.0° |
| O3 | C9 | C7 | H4 | 0.4° | 120.0° |
| C9 | C7 | C8 | N5 | 54.2° | 59.8° |
| C9 | C7 | C8 | N4 | 128.3° | 120.0° |
| C9 | C7 | C8 | H4 | 115.4° | 120.1° |
| C9 | C7 | N4 | H4 | 117.1° | 120.1° |
| C9 | C7 | C8 | S2 | 177.0° | 60.0° |
| C9 | C7 | N4 | C6 | 118.4° | 85.0° |
| C9 | C7 | C8 | H5 | 66.4° | 179.9° |
| C9 | C7 | N4 | H15 | 61.6° | 95.0° |
| O6 | C17 | C10 | N5 | 51.6° | 172.9° |
| O6 | C17 | C10 | O5 | 178.6° | 180.0° |
| O6 | C17 | C10 | C11 | 128.8° | 7.1° |
| O6 | C17 | O5 | H26 | 0.0° | 0.0° |
| N5 | C8 | C7 | S2 | 122.8° | 119.8° |
| N5 | C8 | C7 | H5 | 120.6° | 120.1° |
| N5 | C8 | C7 | N4 | 177.5° | 60.2° |
| N5 | C8 | S2 | H5 | 123.9° | 120.0° |
| C8 | N5 | C10 | C17 | 162.1° | 178.5° |
| C8 | N5 | C10 | C11 | 18.4° | 1.5° |
| N5 | C8 | S2 | C12 | 13.9° | 44.1° |
| N5 | C8 | C7 | H4 | 61.2° | 179.9° |
| C10 | N5 | C8 | C7 | 133.8° | 138.5° |
| C10 | N5 | C8 | S2 | 15.4° | 18.6° |
| N5 | C10 | C17 | C11 | 179.6° | 180.0° |
| N5 | C10 | C17 | O5 | 127.0° | 7.1° |
| N5 | C10 | C11 | C13 | 109.0° | 139.2° |
| N5 | C10 | C11 | C12 | 15.7° | 18.6° |
| C10 | N5 | C8 | H5 | 106.2° | 101.4° |
| N5 | C10 | C11 | H19 | 133.9° | 101.8° |
| C8 | C7 | N4 | H4 | 115.7° | 120.0° |
| C7 | C8 | S2 | H5 | 118.7° | 120.1° |
| C8 | C7 | N4 | C6 | 114.4° | 155.0° |
| C7 | C8 | S2 | C12 | 103.5° | 164.0° |
| C8 | C7 | N4 | H15 | 65.6° | 25.0° |
| C8 | C7 | C9 | H18 | 64.2° | 60.0° |
| N4 | C7 | C8 | S2 | 54.7° | 180.0° |
| C7 | N4 | C6 | H15 | 180.0° | 180.0° |
| C7 | N4 | C6 | O2 | 168.5° | 4.7° |
| C7 | N4 | C6 | C2 | 8.7° | 175.3° |
| N4 | C7 | C8 | H5 | 61.9° | 59.9° |
| N4 | C7 | C9 | H18 | 62.7° | 180.0° |
| C8 | S2 | C12 | C11 | 43.0° | 60.3° |
| S2 | C8 | C7 | H4 | 61.6° | 60.0° |
| C8 | S2 | C12 | H20 | 163.7° | 179.9° |
| C8 | S2 | C12 | H21 | 77.6° | 59.3° |
| C17 | C10 | C11 | C13 | 71.5° | 40.8° |
| C17 | C10 | C11 | C12 | 163.8° | 161.4° |
| C17 | C10 | C11 | H19 | 45.6° | 78.2° |
| C10 | C17 | O5 | H26 | 178.5° | 180.0° |
| O5 | C17 | C10 | C11 | 52.6° | 172.9° |
| N4 | C6 | O2 | C2 | 177.9° | 180.0° |
| N4 | C6 | C2 | C3 | 157.0° | 6.6° |
| N4 | C6 | C2 | N1 | 17.7° | 173.3° |
| C6 | N4 | C7 | H4 | 1.4° | 35.0° |
| C10 | C11 | C12 | S2 | 45.1° | 48.6° |
| C10 | C11 | C13 | C12 | 125.2° | 122.2° |
| C10 | C11 | C13 | H19 | 117.3° | 118.9° |
| C10 | C11 | C13 | C14 | 153.8° | 53.5° |
| C10 | C11 | C12 | H19 | 118.2° | 120.5° |
| C10 | C11 | C13 | H7 | 32.8° | 173.5° |
| C10 | C11 | C13 | H8 | 85.1° | 66.5° |
| C10 | C11 | C12 | H20 | 165.7° | 168.2° |
| C10 | C11 | C12 | H21 | 75.6° | 71.0° |
| O2 | C6 | C2 | C3 | 26.0° | 173.4° |
| O2 | C6 | C2 | N1 | 159.4° | 6.6° |
| O2 | C6 | N4 | H15 | 11.5° | 175.2° |
| C6 | C2 | C3 | N2 | 39.0° | 8.6° |
| C6 | C2 | C3 | N1 | 175.8° | 180.0° |
| C6 | C2 | C3 | C4 | 142.8° | 171.4° |
| C6 | C2 | N1 | O1 | 18.7° | 5.9° |
| C2 | C6 | N4 | H15 | 171.3° | 4.8° |
| N3 | C5 | N2 | S1 | 179.5° | 179.6° |
| N3 | C5 | N2 | C3 | 168.7° | 179.9° |
| N3 | C5 | S1 | C4 | 176.1° | 180.0° |
| C5 | N3 | H1 | H13 | 120.0° | 179.9° |
| S2 | C12 | C11 | C13 | 79.3° | 169.2° |
| S2 | C12 | C11 | H20 | 120.7° | 119.6° |
| S2 | C12 | C11 | H21 | 120.6° | 119.6° |
| C12 | S2 | C8 | H5 | 137.8° | 75.9° |
| S2 | C12 | C11 | H19 | 163.3° | 71.8° |
| S2 | C12 | H20 | H21 | 118.0° | 120.9° |
| C5 | N2 | C3 | C2 | 163.5° | 179.7° |
| C5 | N2 | C3 | C4 | 14.9° | 0.3° |
| N2 | C5 | S1 | C4 | 3.4° | 0.4° |
| N2 | C5 | N3 | H1 | 0.0° | 179.6° |
| N2 | C5 | N3 | H13 | 120.0° | 0.4° |
| C3 | N2 | C5 | S1 | 10.7° | 0.5° |
| N2 | C3 | C2 | C4 | 178.2° | 180.0° |
| N2 | C3 | C2 | N1 | 136.8° | 171.4° |
| N2 | C3 | C4 | S1 | 12.2° | 0.0° |
| N2 | C3 | C4 | H2 | 167.8° | 179.8° |
| O4 | C16 | C15 | H23 | 120.7° | 120.0° |
| O4 | C16 | C15 | H24 | 120.7° | 120.0° |
| O4 | C16 | C15 | C14 | 166.0° | 180.0° |
| O4 | C16 | C15 | H9 | 72.7° | 60.0° |
| O4 | C16 | H23 | H24 | 117.7° | 120.0° |
| O4 | C16 | C15 | H3 | 44.7° | 60.0° |
| C16 | C15 | C14 | C13 | 12.3° | 180.0° |
| C16 | C15 | C14 | H9 | 121.3° | 120.0° |
| C16 | C15 | C14 | H3 | 121.3° | 120.0° |
| C16 | C15 | H9 | H3 | 115.9° | 120.0° |
| C16 | C15 | C14 | H22 | 133.2° | 60.0° |
| C15 | C16 | H23 | H24 | 117.7° | 120.0° |
| C15 | C16 | O4 | H25 | 180.0° | 180.0° |
| C16 | C15 | C14 | H6 | 108.6° | 60.0° |
| C11 | C13 | C14 | H7 | 121.1° | 120.0° |
| C11 | C13 | C14 | H8 | 121.1° | 120.0° |
| C13 | C11 | C12 | H19 | 117.4° | 118.9° |
| C11 | C13 | C14 | C15 | 158.3° | 175.0° |
| C11 | C13 | H7 | H8 | 116.7° | 120.0° |
| C13 | C11 | C12 | H20 | 41.3° | 71.2° |
| C13 | C11 | C12 | H21 | 160.0° | 49.6° |
| C11 | C13 | C14 | H22 | 37.4° | 55.0° |
| C11 | C13 | C14 | H6 | 80.9° | 65.0° |
| C14 | C13 | C11 | C12 | 80.9° | 68.7° |
| C13 | C14 | C15 | H22 | 120.9° | 120.0° |
| C13 | C14 | C15 | H6 | 120.9° | 120.0° |
| C14 | C13 | H7 | H8 | 116.6° | 120.0° |
| C13 | C14 | C15 | H9 | 133.6° | 60.0° |
| C14 | C13 | C11 | H19 | 36.6° | 172.4° |
| C13 | C14 | H22 | H6 | 117.3° | 120.0° |
| C13 | C14 | C15 | H3 | 109.0° | 60.0° |
| C12 | C11 | C13 | H7 | 158.0° | 51.3° |
| C12 | C11 | C13 | H8 | 40.1° | 171.3° |
| C11 | C12 | H20 | H21 | 118.0° | 120.8° |
| C5 | S1 | C4 | C3 | 5.3° | 0.2° |
| S1 | C5 | N3 | H1 | 179.4° | 0.0° |
| C5 | S1 | C4 | H2 | 174.7° | 180.0° |
| S1 | C5 | N3 | H13 | 59.4° | 179.9° |
| C3 | C2 | N1 | O1 | 166.6° | 174.1° |
| C2 | C3 | C4 | S1 | 166.2° | 180.0° |
| C2 | C3 | C4 | H2 | 13.8° | 0.2° |
| N1 | C2 | C3 | C4 | 41.4° | 8.6° |
| C2 | N1 | O1 | C1 | 170.6° | 180.0° |
| C3 | C4 | S1 | H2 | 180.0° | 179.8° |
| C15 | C14 | C13 | H7 | 80.7° | 65.0° |
| C15 | C14 | C13 | H8 | 37.2° | 55.0° |
| C14 | C15 | H9 | H3 | 115.9° | 120.0° |
| C15 | C14 | H22 | H6 | 117.2° | 120.0° |
| C14 | C15 | C16 | H23 | 45.2° | 60.0° |
| C14 | C15 | C16 | H24 | 73.3° | 60.0° |
| N1 | O1 | C1 | H10 | 180.0° | 60.0° |
| N1 | O1 | C1 | H11 | 60.0° | 180.0° |
| N1 | O1 | C1 | H12 | 60.0° | 60.0° |
| O1 | C1 | H10 | H11 | 120.0° | 120.0° |
| O1 | C1 | H10 | H12 | 120.0° | 120.0° |
| O1 | C1 | H11 | H12 | 120.0° | 120.1° |
| H4 | C7 | C8 | H5 | 178.2° | 60.0° |
| H4 | C7 | N4 | H15 | 178.6° | 144.9° |
| H4 | C7 | C9 | H18 | 179.6° | 60.0° |
| H7 | C13 | C11 | H19 | 84.5° | 67.6° |
| H7 | C13 | C14 | H22 | 158.5° | 175.0° |
| H7 | C13 | C14 | H6 | 40.2° | 54.9° |
| H8 | C13 | C11 | H19 | 157.6° | 52.4° |
| H8 | C13 | C14 | H22 | 83.7° | 65.0° |
| H8 | C13 | C14 | H6 | 158.1° | 175.0° |
| H9 | C15 | C14 | H22 | 105.5° | 180.0° |
| H9 | C15 | C16 | H23 | 166.5° | 180.0° |
| H9 | C15 | C16 | H24 | 48.0° | 60.0° |
| H9 | C15 | C14 | H6 | 12.7° | 60.0° |
| H10 | C1 | H11 | H12 | 119.9° | 119.9° |
| H19 | C11 | C12 | H20 | 76.1° | 47.7° |
| H19 | C11 | C12 | H21 | 42.6° | 168.5° |
| H22 | C14 | C15 | H3 | 11.9° | 60.0° |
| H23 | C16 | O4 | H25 | 59.3° | 60.0° |
| H23 | C16 | C15 | H3 | 76.0° | 60.0° |
| H24 | C16 | O4 | H25 | 59.2° | 60.0° |
| H24 | C16 | C15 | H3 | 165.4° | 179.9° |
| H3 | C15 | C14 | H6 | 130.1° | 180.0° |
