A1L87
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | C18 | doub | 1.21Å | 1.26Å | |
| C8 | O1 | doub | 1.21Å | 1.20Å | |
| C8 | C7 | sing | 1.51Å | 1.54Å | |
| N1 | C6 | sing | 1.45Å | 1.45Å | |
| N1 | C5 | doub | 1.27Å | 1.36Å | |
| C7 | C6 | sing | 1.53Å | 1.50Å | |
| C7 | N2 | sing | 1.46Å | 1.46Å | |
| C18 | C5 | sing | 1.49Å | 1.53Å | |
| C18 | O4 | sing | 1.35Å | 1.26Å | |
| C6 | S1 | sing | 1.82Å | 1.81Å | |
| C5 | C4 | sing | 1.47Å | 1.43Å | |
| O2 | C9 | doub | 1.21Å | 1.24Å | |
| N2 | C9 | sing | 1.35Å | 1.35Å | |
| S1 | C17 | sing | 1.82Å | 1.81Å | |
| C9 | C10 | sing | 1.51Å | 1.53Å | |
| C4 | C17 | sing | 1.52Å | 1.50Å | |
| C4 | C3 | doub | 1.33Å | 1.34Å | |
| C3 | C2 | sing | 1.51Å | 1.51Å | |
| C10 | N3 | sing | 1.47Å | 1.49Å | |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C11 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | O3 | sing | 1.36Å | 1.37Å | |
| N3 | H2 | sing | 1.01Å | 1.00Å | |
| N3 | H3 | sing | 1.01Å | 1.00Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H18 | sing | 1.08Å | 1.08Å | |
| N2 | H20 | sing | 0.97Å | 1.00Å | |
| C12 | H21 | sing | 1.08Å | 1.08Å | |
| C16 | H22 | sing | 1.08Å | 1.08Å | |
| O3 | H23 | sing | 0.97Å | 0.95Å | |
| O4 | H24 | sing | 0.97Å | 0.95Å | |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | C18 | C5 | 116.7° | 120.0° |
| O5 | C18 | O4 | 126.4° | 120.0° |
| O1 | C8 | C7 | 124.5° | 120.0° |
| O1 | C8 | H1 | 117.7° | 120.0° |
| C8 | C7 | C6 | 108.4° | 109.5° |
| C8 | C7 | N2 | 117.6° | 109.5° |
| C8 | C7 | H6 | 109.2° | 109.5° |
| C7 | C8 | H1 | 117.7° | 120.0° |
| C6 | N1 | C5 | 105.8° | 127.8° |
| N1 | C6 | C7 | 119.1° | 109.3° |
| N1 | C6 | S1 | 106.5° | 110.3° |
| N1 | C6 | H5 | 103.6° | 109.3° |
| N1 | C5 | C18 | 114.2° | 116.9° |
| N1 | C5 | C4 | 123.5° | 126.3° |
| C6 | C7 | N2 | 101.1° | 109.4° |
| C7 | C6 | S1 | 120.5° | 109.3° |
| C7 | C6 | H5 | 103.1° | 109.2° |
| C6 | C7 | H6 | 109.7° | 109.5° |
| C7 | N2 | C9 | 122.1° | 120.0° |
| N2 | C7 | H6 | 110.3° | 109.5° |
| C7 | N2 | H20 | 119.0° | 120.1° |
| C5 | C18 | O4 | 116.8° | 120.0° |
| C18 | C5 | C4 | 122.3° | 116.9° |
| C18 | O4 | H24 | 109.5° | 117.0° |
| C6 | S1 | C17 | 81.4° | 101.4° |
| S1 | C6 | H5 | 100.9° | 109.4° |
| C5 | C4 | C17 | 120.4° | 119.3° |
| C5 | C4 | C3 | 118.1° | 120.3° |
| O2 | C9 | N2 | 122.3° | 120.0° |
| O2 | C9 | C10 | 117.0° | 120.0° |
| N2 | C9 | C10 | 120.7° | 120.0° |
| C9 | N2 | H20 | 118.9° | 119.9° |
| S1 | C17 | C4 | 113.2° | 106.7° |
| S1 | C17 | H11 | 108.5° | 110.0° |
| S1 | C17 | H12 | 108.5° | 110.1° |
| C9 | C10 | N3 | 111.1° | 109.5° |
| C9 | C10 | C11 | 114.6° | 109.5° |
| C9 | C10 | H8 | 105.7° | 109.5° |
| C17 | C4 | C3 | 121.5° | 120.4° |
| C4 | C17 | H11 | 108.5° | 110.0° |
| C4 | C17 | H12 | 108.5° | 110.0° |
| C4 | C3 | C2 | 136.5° | 120.0° |
| C4 | C3 | H18 | 111.8° | 120.1° |
| C3 | C2 | C1 | 117.1° | 109.4° |
| C3 | C2 | H16 | 107.5° | 109.5° |
| C2 | C3 | H18 | 111.8° | 120.0° |
| C3 | C2 | H4 | 107.5° | 109.5° |
| N3 | C10 | C11 | 112.7° | 109.5° |
| C10 | N3 | H2 | 109.5° | 111.0° |
| C10 | N3 | H3 | 109.5° | 111.0° |
| N3 | C10 | H8 | 106.1° | 109.5° |
| C10 | C11 | C16 | 117.7° | 119.9° |
| C10 | C11 | C12 | 123.5° | 119.9° |
| C11 | C10 | H8 | 105.9° | 109.5° |
| C2 | C1 | H13 | 109.5° | 109.4° |
| C2 | C1 | H14 | 109.5° | 109.4° |
| C2 | C1 | H15 | 109.5° | 109.5° |
| C1 | C2 | H16 | 107.5° | 109.5° |
| C1 | C2 | H4 | 107.5° | 109.5° |
| C16 | C11 | C12 | 118.8° | 120.2° |
| C11 | C16 | C15 | 121.8° | 120.0° |
| C11 | C16 | H22 | 119.1° | 120.0° |
| C11 | C12 | C13 | 120.2° | 120.0° |
| C11 | C12 | H21 | 119.9° | 120.0° |
| C16 | C15 | C14 | 119.0° | 120.0° |
| C16 | C15 | H10 | 120.5° | 120.1° |
| C15 | C16 | H22 | 119.1° | 120.0° |
| C12 | C13 | C14 | 120.3° | 119.9° |
| C12 | C13 | H9 | 119.9° | 120.1° |
| C13 | C12 | H21 | 119.9° | 120.0° |
| C15 | C14 | C13 | 119.9° | 119.9° |
| C15 | C14 | O3 | 119.0° | 120.1° |
| C14 | C15 | H10 | 120.5° | 120.0° |
| C13 | C14 | O3 | 121.1° | 120.0° |
| C14 | C13 | H9 | 119.8° | 120.0° |
| C14 | O3 | H23 | 109.5° | 114.0° |
| H2 | N3 | H3 | 109.5° | 111.0° |
| H11 | C17 | H12 | 109.4° | 110.0° |
| H13 | C1 | H14 | 109.5° | 109.5° |
| H13 | C1 | H15 | 109.5° | 109.5° |
| H14 | C1 | H15 | 109.5° | 109.5° |
| H16 | C2 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | C18 | C5 | N1 | 38.9° | 172.9° |
| O5 | C18 | C5 | O4 | 178.8° | 179.9° |
| O5 | C18 | C5 | C4 | 141.5° | 7.0° |
| O5 | C18 | O4 | H24 | 0.0° | 0.1° |
| O1 | C8 | C7 | H1 | 180.0° | 180.0° |
| O1 | C8 | C7 | C6 | 64.7° | 120.0° |
| O1 | C8 | C7 | N2 | 49.0° | 0.0° |
| O1 | C8 | C7 | H6 | 175.7° | 120.0° |
| C8 | C7 | C6 | N1 | 32.4° | 55.0° |
| C8 | C7 | C6 | N2 | 124.2° | 120.0° |
| C8 | C7 | C6 | H6 | 119.2° | 120.0° |
| C8 | C7 | N2 | H6 | 126.2° | 120.0° |
| C8 | C7 | C6 | S1 | 167.3° | 65.9° |
| C8 | C7 | N2 | C9 | 149.4° | 85.0° |
| C8 | C7 | C6 | H5 | 81.5° | 174.5° |
| C8 | C7 | N2 | H20 | 30.6° | 95.0° |
| N1 | C6 | C7 | S1 | 134.8° | 120.8° |
| N1 | C6 | C7 | H5 | 113.9° | 119.6° |
| N1 | C6 | C7 | N2 | 156.7° | 65.0° |
| C6 | N1 | C5 | C18 | 151.7° | 178.9° |
| N1 | C6 | S1 | H5 | 107.8° | 120.3° |
| C6 | N1 | C5 | C4 | 27.9° | 1.0° |
| N1 | C6 | S1 | C17 | 86.7° | 47.2° |
| N1 | C6 | C7 | H6 | 86.8° | 175.0° |
| C5 | N1 | C6 | C7 | 141.1° | 143.4° |
| N1 | C5 | C18 | C4 | 179.7° | 179.9° |
| N1 | C5 | C18 | O4 | 139.9° | 7.0° |
| C5 | N1 | C6 | S1 | 78.5° | 23.1° |
| N1 | C5 | C4 | C17 | 3.7° | 12.4° |
| N1 | C5 | C4 | C3 | 174.4° | 167.6° |
| C5 | N1 | C6 | H5 | 27.4° | 97.1° |
| C6 | C7 | N2 | H6 | 116.0° | 120.0° |
| C7 | C6 | S1 | H5 | 112.4° | 119.5° |
| C6 | C7 | N2 | C9 | 92.9° | 155.0° |
| C7 | C6 | S1 | C17 | 133.5° | 167.5° |
| C6 | C7 | N2 | H20 | 87.2° | 24.9° |
| C6 | C7 | C8 | H1 | 115.3° | 60.0° |
| N2 | C7 | C6 | S1 | 68.5° | 174.2° |
| C7 | N2 | C9 | O2 | 13.0° | 0.0° |
| C7 | N2 | C9 | H20 | 180.0° | 179.9° |
| C7 | N2 | C9 | C10 | 167.5° | 180.0° |
| N2 | C7 | C6 | H5 | 42.7° | 54.6° |
| N2 | C7 | C8 | H1 | 131.0° | 179.9° |
| C18 | C5 | C4 | C17 | 175.9° | 167.5° |
| C18 | C5 | C4 | C3 | 6.0° | 12.5° |
| C5 | C18 | O4 | H24 | 178.7° | 179.9° |
| O4 | C18 | C5 | C4 | 39.7° | 173.1° |
| C6 | S1 | C17 | C4 | 55.9° | 55.5° |
| S1 | C6 | C7 | H6 | 48.0° | 54.2° |
| C6 | S1 | C17 | H11 | 176.5° | 63.7° |
| C6 | S1 | C17 | H12 | 64.6° | 174.9° |
| C5 | C4 | C17 | S1 | 26.5° | 42.0° |
| C5 | C4 | C17 | C3 | 178.0° | 180.0° |
| C5 | C4 | C3 | C2 | 153.1° | 171.9° |
| C5 | C4 | C17 | H11 | 147.1° | 77.3° |
| C5 | C4 | C17 | H12 | 94.0° | 161.4° |
| C5 | C4 | C3 | H18 | 26.9° | 8.1° |
| O2 | C9 | N2 | C10 | 179.5° | 180.0° |
| O2 | C9 | C10 | N3 | 122.9° | 20.0° |
| O2 | C9 | C10 | C11 | 108.0° | 100.0° |
| O2 | C9 | C10 | H8 | 8.2° | 140.0° |
| O2 | C9 | N2 | H20 | 167.0° | 179.9° |
| N2 | C9 | C10 | N3 | 56.6° | 160.0° |
| N2 | C9 | C10 | C11 | 72.5° | 80.0° |
| C9 | N2 | C7 | H6 | 23.2° | 35.0° |
| N2 | C9 | C10 | H8 | 171.3° | 40.0° |
| S1 | C17 | C4 | H11 | 120.6° | 119.3° |
| S1 | C17 | C4 | H12 | 120.6° | 119.4° |
| S1 | C17 | C4 | C3 | 151.4° | 138.0° |
| C17 | S1 | C6 | H5 | 21.1° | 73.0° |
| S1 | C17 | H11 | H12 | 118.3° | 121.4° |
| C9 | C10 | N3 | C11 | 130.2° | 120.0° |
| C9 | C10 | N3 | H8 | 114.4° | 120.0° |
| C9 | C10 | C11 | H8 | 116.1° | 120.0° |
| C9 | C10 | C11 | C16 | 67.3° | 100.0° |
| C9 | C10 | C11 | C12 | 112.8° | 79.2° |
| C9 | C10 | N3 | H2 | 180.0° | 64.0° |
| C9 | C10 | N3 | H3 | 60.0° | 60.0° |
| C10 | C9 | N2 | H20 | 12.5° | 0.0° |
| C17 | C4 | C3 | C2 | 28.9° | 8.2° |
| C4 | C17 | H11 | H12 | 118.3° | 121.3° |
| C17 | C4 | C3 | H18 | 151.1° | 171.8° |
| C4 | C3 | C2 | H18 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 18.0° | 122.6° |
| C3 | C4 | C17 | H11 | 30.8° | 102.7° |
| C3 | C4 | C17 | H12 | 88.0° | 18.6° |
| C4 | C3 | C2 | H16 | 103.1° | 2.6° |
| C4 | C3 | C2 | H4 | 139.1° | 117.4° |
| C3 | C2 | C1 | H16 | 121.1° | 120.0° |
| C3 | C2 | C1 | H4 | 121.1° | 120.0° |
| C3 | C2 | C1 | H13 | 180.0° | 60.0° |
| C3 | C2 | C1 | H14 | 60.0° | 180.0° |
| C3 | C2 | C1 | H15 | 60.0° | 60.0° |
| C3 | C2 | H16 | H4 | 116.5° | 120.0° |
| N3 | C10 | C11 | H8 | 115.6° | 120.0° |
| N3 | C10 | C11 | C16 | 164.3° | 140.0° |
| N3 | C10 | C11 | C12 | 15.6° | 40.8° |
| C10 | N3 | H2 | H3 | 120.0° | 124.0° |
| C10 | C11 | C16 | C12 | 179.9° | 179.2° |
| C10 | C11 | C16 | C15 | 179.5° | 180.0° |
| C10 | C11 | C12 | C13 | 179.4° | 179.7° |
| C11 | C10 | N3 | H2 | 49.8° | 176.0° |
| C11 | C10 | N3 | H3 | 169.9° | 60.0° |
| C10 | C11 | C12 | H21 | 0.6° | 0.2° |
| C10 | C11 | C16 | H22 | 0.6° | 0.0° |
| C2 | C1 | H13 | H14 | 120.0° | 119.9° |
| C2 | C1 | H13 | H15 | 120.0° | 120.0° |
| C2 | C1 | H14 | H15 | 120.0° | 120.0° |
| C1 | C2 | H16 | H4 | 116.6° | 120.0° |
| C1 | C2 | C3 | H18 | 162.0° | 57.4° |
| C11 | C16 | C15 | H22 | 180.0° | 179.9° |
| C16 | C11 | C12 | C13 | 0.4° | 0.5° |
| C11 | C16 | C15 | C14 | 1.2° | 0.5° |
| C16 | C11 | C10 | H8 | 48.7° | 20.0° |
| C11 | C16 | C15 | H10 | 178.8° | 179.4° |
| C16 | C11 | C12 | H21 | 179.5° | 179.4° |
| C12 | C11 | C16 | C15 | 0.7° | 0.8° |
| C11 | C12 | C13 | H21 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 1.0° | 0.0° |
| C12 | C11 | C10 | H8 | 131.1° | 160.8° |
| C11 | C12 | C13 | H9 | 179.0° | 179.7° |
| C12 | C11 | C16 | H22 | 179.3° | 179.2° |
| C16 | C15 | C14 | H10 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 0.6° | 0.0° |
| C16 | C15 | C14 | O3 | 179.7° | 179.9° |
| C12 | C13 | C14 | C15 | 0.4° | 0.3° |
| C12 | C13 | C14 | H9 | 180.0° | 179.7° |
| C12 | C13 | C14 | O3 | 178.6° | 179.7° |
| C15 | C14 | C13 | O3 | 179.1° | 180.0° |
| C15 | C14 | C13 | H9 | 179.6° | 180.0° |
| C14 | C15 | C16 | H22 | 178.8° | 179.5° |
| C15 | C14 | O3 | H23 | 180.0° | 90.0° |
| C13 | C14 | C15 | H10 | 179.4° | 179.9° |
| C14 | C13 | C12 | H21 | 179.0° | 180.0° |
| C13 | C14 | O3 | H23 | 0.9° | 90.0° |
| O3 | C14 | C13 | H9 | 1.4° | 0.0° |
| O3 | C14 | C15 | H10 | 0.3° | 0.1° |
| H2 | N3 | C10 | H8 | 65.6° | 56.0° |
| H3 | N3 | C10 | H8 | 54.4° | 180.0° |
| H5 | C6 | C7 | H6 | 159.3° | 65.4° |
| H6 | C7 | N2 | H20 | 156.8° | 144.9° |
| H6 | C7 | C8 | H1 | 4.3° | 60.0° |
| H9 | C13 | C12 | H21 | 1.0° | 0.3° |
| H10 | C15 | C16 | H22 | 1.2° | 0.7° |
| H13 | C1 | H14 | H15 | 120.0° | 120.1° |
| H13 | C1 | C2 | H16 | 58.9° | 180.0° |
| H13 | C1 | C2 | H4 | 58.9° | 60.0° |
| H14 | C1 | C2 | H16 | 178.9° | 60.1° |
| H14 | C1 | C2 | H4 | 61.1° | 60.0° |
| H15 | C1 | C2 | H16 | 61.1° | 60.0° |
| H15 | C1 | C2 | H4 | 178.9° | 180.0° |
| H16 | C2 | C3 | H18 | 77.0° | 177.4° |
| H18 | C3 | C2 | H4 | 40.9° | 62.6° |
