A1AZC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O19 | S18 | doub | 1.42Å | 1.46Å | |
| O20 | S18 | doub | 1.42Å | 1.46Å | |
| S18 | C21 | sing | 1.76Å | 1.82Å | |
| S18 | C17 | sing | 1.76Å | 1.82Å | |
| C22 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C26 | sing | 1.39Å | 1.38Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | doub | 1.36Å | 1.39Å | Aromatic |
| C17 | C13 | sing | 1.41Å | 1.41Å | Aromatic |
| C26 | F27 | sing | 1.35Å | 1.36Å | |
| C26 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| N28 | C16 | sing | 1.39Å | 1.45Å | |
| C24 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | N15 | sing | 1.37Å | 1.34Å | Aromatic |
| N12 | C13 | doub | 1.34Å | 1.36Å | Aromatic |
| N12 | C11 | sing | 1.31Å | 1.32Å | Aromatic |
| C13 | C14 | sing | 1.41Å | 1.37Å | Aromatic |
| C29 | C11 | sing | 1.51Å | 1.53Å | |
| C11 | N10 | doub | 1.32Å | 1.33Å | Aromatic |
| N15 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C14 | C09 | doub | 1.40Å | 1.42Å | Aromatic |
| N10 | C09 | sing | 1.33Å | 1.32Å | Aromatic |
| C09 | N04 | sing | 1.39Å | 1.45Å | |
| N04 | C05 | sing | 1.47Å | 1.47Å | |
| N04 | C03 | sing | 1.47Å | 1.47Å | |
| C05 | C06 | sing | 1.53Å | 1.54Å | |
| C08 | C06 | sing | 1.53Å | 1.54Å | |
| C03 | C02 | sing | 1.53Å | 1.54Å | |
| O07 | C06 | sing | 1.41Å | 1.39Å | |
| O07 | C02 | sing | 1.41Å | 1.39Å | |
| C01 | C02 | sing | 1.53Å | 1.54Å | |
| C22 | H1 | sing | 1.08Å | 1.08Å | |
| C25 | H2 | sing | 1.08Å | 1.08Å | |
| N15 | H3 | sing | 0.97Å | 1.00Å | |
| C29 | H4 | sing | 1.09Å | 1.10Å | |
| C29 | H5 | sing | 1.09Å | 1.10Å | |
| C29 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C02 | H10 | sing | 1.11Å | 1.10Å | |
| C03 | H11 | sing | 1.09Å | 1.10Å | |
| C03 | H12 | sing | 1.09Å | 1.10Å | |
| C05 | H13 | sing | 1.09Å | 1.10Å | |
| C05 | H14 | sing | 1.09Å | 1.10Å | |
| C06 | H15 | sing | 1.11Å | 1.10Å | |
| C08 | H16 | sing | 1.09Å | 1.10Å | |
| C08 | H17 | sing | 1.09Å | 1.10Å | |
| C08 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.08Å | 1.08Å | |
| C24 | H20 | sing | 1.08Å | 1.08Å | |
| N28 | H21 | sing | 0.97Å | 1.00Å | |
| N28 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O19 | S18 | O20 | 101.4° | 123.1° |
| O19 | S18 | C21 | 111.1° | 106.4° |
| O19 | S18 | C17 | 111.3° | 106.4° |
| O20 | S18 | C21 | 111.2° | 106.4° |
| O20 | S18 | C17 | 110.7° | 106.4° |
| C21 | S18 | C17 | 110.8° | 107.3° |
| S18 | C21 | C22 | 120.2° | 120.0° |
| S18 | C21 | C26 | 119.9° | 120.0° |
| S18 | C17 | C16 | 126.3° | 126.0° |
| S18 | C17 | C13 | 125.9° | 126.0° |
| C21 | C22 | C23 | 119.9° | 120.0° |
| C22 | C21 | C26 | 119.9° | 120.0° |
| C21 | C22 | H1 | 120.0° | 120.0° |
| C22 | C23 | C24 | 120.1° | 120.0° |
| C23 | C22 | H1 | 120.0° | 120.0° |
| C22 | C23 | H19 | 120.0° | 120.0° |
| C21 | C26 | F27 | 119.7° | 120.0° |
| C21 | C26 | C25 | 120.2° | 119.9° |
| C23 | C24 | C25 | 119.9° | 120.0° |
| C24 | C23 | H19 | 119.9° | 120.0° |
| C23 | C24 | H20 | 120.0° | 120.0° |
| C16 | C17 | C13 | 107.8° | 107.9° |
| C17 | C16 | N28 | 126.2° | 125.3° |
| C17 | C16 | N15 | 107.8° | 109.4° |
| C17 | C13 | N12 | 134.4° | 134.4° |
| C17 | C13 | C14 | 106.1° | 106.7° |
| F27 | C26 | C25 | 120.1° | 120.1° |
| C26 | C25 | C24 | 119.9° | 120.0° |
| C26 | C25 | H2 | 120.0° | 120.0° |
| N28 | C16 | N15 | 126.0° | 125.3° |
| C16 | N28 | H21 | 109.5° | 120.0° |
| C16 | N28 | H22 | 109.5° | 120.0° |
| C24 | C25 | H2 | 120.1° | 120.0° |
| C25 | C24 | H20 | 120.0° | 120.0° |
| C16 | N15 | C14 | 109.5° | 108.7° |
| C16 | N15 | H3 | 125.3° | 125.7° |
| C13 | N12 | C11 | 120.5° | 120.5° |
| N12 | C13 | C14 | 119.5° | 118.9° |
| N12 | C11 | C29 | 119.5° | 118.8° |
| N12 | C11 | N10 | 121.0° | 122.4° |
| C13 | C14 | N15 | 108.8° | 107.3° |
| C13 | C14 | C09 | 119.0° | 118.3° |
| C29 | C11 | N10 | 119.6° | 118.8° |
| C11 | C29 | H4 | 109.5° | 109.5° |
| C11 | C29 | H5 | 109.5° | 109.5° |
| C11 | C29 | H6 | 109.5° | 109.4° |
| C11 | N10 | C09 | 122.8° | 121.3° |
| N15 | C14 | C09 | 132.2° | 134.4° |
| C14 | N15 | H3 | 125.3° | 125.7° |
| C14 | C09 | N10 | 117.3° | 118.6° |
| C14 | C09 | N04 | 121.8° | 120.7° |
| N10 | C09 | N04 | 120.9° | 120.7° |
| C09 | N04 | C05 | 118.2° | 111.0° |
| C09 | N04 | C03 | 119.3° | 111.0° |
| C05 | N04 | C03 | 107.2° | 109.4° |
| N04 | C05 | C06 | 112.6° | 109.4° |
| N04 | C05 | H13 | 108.7° | 109.4° |
| N04 | C05 | H14 | 108.7° | 109.4° |
| N04 | C03 | C02 | 112.7° | 109.5° |
| N04 | C03 | H11 | 108.7° | 109.4° |
| N04 | C03 | H12 | 108.7° | 109.4° |
| C05 | C06 | C08 | 108.5° | 109.7° |
| C05 | C06 | O07 | 112.1° | 112.5° |
| C06 | C05 | H13 | 108.7° | 109.6° |
| C06 | C05 | H14 | 108.7° | 109.6° |
| C05 | C06 | H15 | 108.5° | 107.6° |
| C08 | C06 | O07 | 108.7° | 111.4° |
| C08 | C06 | H15 | 108.4° | 107.3° |
| C06 | C08 | H16 | 109.5° | 109.5° |
| C06 | C08 | H17 | 109.5° | 109.5° |
| C06 | C08 | H18 | 109.5° | 109.4° |
| C03 | C02 | O07 | 112.0° | 112.6° |
| C03 | C02 | C01 | 109.2° | 109.7° |
| C03 | C02 | H10 | 108.3° | 107.5° |
| C02 | C03 | H11 | 108.6° | 109.6° |
| C02 | C03 | H12 | 108.6° | 109.7° |
| C06 | O07 | C02 | 112.6° | 122.0° |
| O07 | C06 | H15 | 110.6° | 108.3° |
| O07 | C02 | C01 | 108.6° | 111.3° |
| O07 | C02 | H10 | 110.4° | 108.3° |
| C02 | C01 | H7 | 109.5° | 109.5° |
| C02 | C01 | H8 | 109.5° | 109.5° |
| C02 | C01 | H9 | 109.4° | 109.5° |
| C01 | C02 | H10 | 108.3° | 107.2° |
| H4 | C29 | H5 | 109.5° | 109.5° |
| H4 | C29 | H6 | 109.5° | 109.5° |
| H5 | C29 | H6 | 109.4° | 109.4° |
| H7 | C01 | H8 | 109.5° | 109.5° |
| H7 | C01 | H9 | 109.5° | 109.4° |
| H8 | C01 | H9 | 109.5° | 109.4° |
| H11 | C03 | H12 | 109.5° | 109.3° |
| H13 | C05 | H14 | 109.5° | 109.4° |
| H16 | C08 | H17 | 109.4° | 109.6° |
| H16 | C08 | H18 | 109.5° | 109.5° |
| H17 | C08 | H18 | 109.4° | 109.4° |
| H21 | N28 | H22 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O19 | S18 | O20 | C21 | 118.1° | 122.9° |
| O19 | S18 | O20 | C17 | 118.2° | 122.9° |
| O19 | S18 | C21 | C17 | 124.3° | 113.6° |
| O19 | S18 | C21 | C22 | 21.0° | 1.4° |
| O19 | S18 | C21 | C26 | 158.9° | 178.6° |
| O19 | S18 | C17 | C16 | 121.3° | 156.4° |
| O19 | S18 | C17 | C13 | 58.6° | 23.3° |
| O20 | S18 | C21 | C17 | 123.6° | 113.5° |
| O20 | S18 | C21 | C22 | 133.1° | 131.5° |
| O20 | S18 | C21 | C26 | 46.8° | 48.5° |
| O20 | S18 | C17 | C16 | 9.4° | 23.5° |
| O20 | S18 | C17 | C13 | 170.5° | 156.2° |
| S18 | C21 | C22 | C26 | 180.0° | 180.0° |
| S18 | C21 | C22 | C23 | 179.9° | 180.0° |
| C21 | S18 | C17 | C16 | 114.5° | 90.0° |
| C21 | S18 | C17 | C13 | 65.6° | 90.3° |
| S18 | C21 | C26 | F27 | 0.0° | 0.0° |
| S18 | C21 | C26 | C25 | 180.0° | 180.0° |
| S18 | C21 | C22 | H1 | 0.1° | 0.3° |
| C17 | S18 | C21 | C22 | 103.3° | 115.0° |
| C17 | S18 | C21 | C26 | 76.8° | 65.0° |
| S18 | C17 | C16 | C13 | 179.9° | 179.8° |
| S18 | C17 | C16 | N28 | 0.0° | 0.3° |
| S18 | C17 | C16 | N15 | 180.0° | 179.8° |
| S18 | C17 | C13 | N12 | 0.1° | 0.3° |
| S18 | C17 | C13 | C14 | 180.0° | 179.8° |
| C21 | C22 | C23 | H1 | 180.0° | 179.7° |
| C21 | C22 | C23 | C24 | 0.1° | 0.0° |
| C22 | C21 | C26 | F27 | 180.0° | 180.0° |
| C22 | C21 | C26 | C25 | 0.0° | 0.1° |
| C21 | C22 | C23 | H19 | 179.9° | 180.0° |
| C23 | C22 | C21 | C26 | 0.0° | 0.0° |
| C22 | C23 | C24 | H19 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.1° | 0.0° |
| C22 | C23 | C24 | H20 | 179.9° | 180.0° |
| C21 | C26 | F27 | C25 | 180.0° | 179.9° |
| C21 | C26 | C25 | C24 | 0.0° | 0.1° |
| C26 | C21 | C22 | H1 | 180.0° | 179.7° |
| C21 | C26 | C25 | H2 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.0° | 0.1° |
| C23 | C24 | C25 | H20 | 180.0° | 179.9° |
| C24 | C23 | C22 | H1 | 179.9° | 179.7° |
| C23 | C24 | C25 | H2 | 180.0° | 180.0° |
| C17 | C16 | N28 | N15 | 180.0° | 179.9° |
| C16 | C17 | C13 | N12 | 180.0° | 179.9° |
| C16 | C17 | C13 | C14 | 0.1° | 0.0° |
| C17 | C16 | N15 | C14 | 0.0° | 0.0° |
| C17 | C16 | N15 | H3 | 180.0° | 180.0° |
| C17 | C16 | N28 | H21 | 180.0° | 0.0° |
| C17 | C16 | N28 | H22 | 60.0° | 180.0° |
| C13 | C17 | C16 | N28 | 179.9° | 179.9° |
| C13 | C17 | C16 | N15 | 0.0° | 0.0° |
| C17 | C13 | N12 | C14 | 179.9° | 179.9° |
| C17 | C13 | N12 | C11 | 179.9° | 180.0° |
| C17 | C13 | C14 | N15 | 0.1° | 0.0° |
| C17 | C13 | C14 | C09 | 180.0° | 180.0° |
| F27 | C26 | C25 | C24 | 180.0° | 180.0° |
| F27 | C26 | C25 | H2 | 0.0° | 0.1° |
| C26 | C25 | C24 | H2 | 180.0° | 179.9° |
| C26 | C25 | C24 | H20 | 180.0° | 180.0° |
| N28 | C16 | N15 | C14 | 180.0° | 179.9° |
| N28 | C16 | N15 | H3 | 0.0° | 0.0° |
| C16 | N28 | H21 | H22 | 120.0° | 180.0° |
| C25 | C24 | C23 | H19 | 179.9° | 179.9° |
| C16 | N15 | C14 | C13 | 0.1° | 0.0° |
| C16 | N15 | C14 | H3 | 180.0° | 179.9° |
| C16 | N15 | C14 | C09 | 179.9° | 180.0° |
| N15 | C16 | N28 | H21 | 0.0° | 180.0° |
| N15 | C16 | N28 | H22 | 120.0° | 0.0° |
| C13 | N12 | C11 | C29 | 180.0° | 179.9° |
| C13 | N12 | C11 | N10 | 0.0° | 0.1° |
| N12 | C13 | C14 | N15 | 180.0° | 180.0° |
| N12 | C13 | C14 | C09 | 0.1° | 0.1° |
| C11 | N12 | C13 | C14 | 0.0° | 0.1° |
| N12 | C11 | C29 | N10 | 180.0° | 180.0° |
| N12 | C11 | N10 | C09 | 0.1° | 0.0° |
| N12 | C11 | C29 | H4 | 0.0° | 90.1° |
| N12 | C11 | C29 | H5 | 120.0° | 30.0° |
| N12 | C11 | C29 | H6 | 120.0° | 150.0° |
| C13 | C14 | N15 | C09 | 179.9° | 179.9° |
| C13 | C14 | C09 | N10 | 0.2° | 0.0° |
| C13 | C14 | C09 | N04 | 179.9° | 180.0° |
| C13 | C14 | N15 | H3 | 179.9° | 180.0° |
| C29 | C11 | N10 | C09 | 179.9° | 180.0° |
| C11 | C29 | H4 | H5 | 120.0° | 120.0° |
| C11 | C29 | H4 | H6 | 120.0° | 120.0° |
| C11 | C29 | H5 | H6 | 120.0° | 119.9° |
| C11 | N10 | C09 | C14 | 0.2° | 0.0° |
| C11 | N10 | C09 | N04 | 179.9° | 180.0° |
| N10 | C11 | C29 | H4 | 180.0° | 90.0° |
| N10 | C11 | C29 | H5 | 60.0° | 150.0° |
| N10 | C11 | C29 | H6 | 60.0° | 30.0° |
| N15 | C14 | C09 | N10 | 179.9° | 180.0° |
| N15 | C14 | C09 | N04 | 0.2° | 0.0° |
| C14 | C09 | N10 | N04 | 179.7° | 180.0° |
| C14 | C09 | N04 | C05 | 170.6° | 180.0° |
| C14 | C09 | N04 | C03 | 56.1° | 58.1° |
| C09 | C14 | N15 | H3 | 0.0° | 0.1° |
| N10 | C09 | N04 | C05 | 9.8° | 0.0° |
| N10 | C09 | N04 | C03 | 123.6° | 121.9° |
| C09 | N04 | C05 | C03 | 138.4° | 122.8° |
| C09 | N04 | C05 | C06 | 167.2° | 174.3° |
| C09 | N04 | C03 | C02 | 170.6° | 174.5° |
| C09 | N04 | C03 | H11 | 68.9° | 54.4° |
| C09 | N04 | C03 | H12 | 50.2° | 65.3° |
| C09 | N04 | C05 | H13 | 46.7° | 65.6° |
| C09 | N04 | C05 | H14 | 72.4° | 54.2° |
| N04 | C05 | C06 | H13 | 120.5° | 120.0° |
| N04 | C05 | C06 | H14 | 120.5° | 120.0° |
| N04 | C05 | C06 | C08 | 116.0° | 76.4° |
| C05 | N04 | C03 | C02 | 51.5° | 62.7° |
| N04 | C05 | C06 | O07 | 3.9° | 48.1° |
| C05 | N04 | C03 | H11 | 69.0° | 177.2° |
| C05 | N04 | C03 | H12 | 172.0° | 57.5° |
| N04 | C05 | H13 | H14 | 118.6° | 119.8° |
| N04 | C05 | C06 | H15 | 126.3° | 167.3° |
| C03 | N04 | C05 | C06 | 54.5° | 62.9° |
| N04 | C03 | C02 | H11 | 120.5° | 120.0° |
| N04 | C03 | C02 | H12 | 120.5° | 120.0° |
| N04 | C03 | C02 | O07 | 1.6° | 47.7° |
| N04 | C03 | C02 | C01 | 121.9° | 76.9° |
| N04 | C03 | C02 | H10 | 120.4° | 166.9° |
| N04 | C03 | H11 | H12 | 118.6° | 119.8° |
| C03 | N04 | C05 | H13 | 174.9° | 57.2° |
| C03 | N04 | C05 | H14 | 66.0° | 177.0° |
| C05 | C06 | C08 | O07 | 122.0° | 125.2° |
| C05 | C06 | C08 | H15 | 117.7° | 116.5° |
| C05 | C06 | O07 | H15 | 121.2° | 118.7° |
| C05 | C06 | O07 | C02 | 53.7° | 37.1° |
| C06 | C05 | H13 | H14 | 118.6° | 120.2° |
| C05 | C06 | C08 | H16 | 180.0° | 60.0° |
| C05 | C06 | C08 | H17 | 60.0° | 179.9° |
| C05 | C06 | C08 | H18 | 60.0° | 60.0° |
| C08 | C06 | O07 | H15 | 118.9° | 117.7° |
| C08 | C06 | O07 | C02 | 173.6° | 86.5° |
| C08 | C06 | C05 | H13 | 4.4° | 163.6° |
| C08 | C06 | C05 | H14 | 123.5° | 43.6° |
| C06 | C08 | H16 | H17 | 120.0° | 120.0° |
| C06 | C08 | H16 | H18 | 120.0° | 120.0° |
| C06 | C08 | H17 | H18 | 120.0° | 119.9° |
| C03 | C02 | O07 | C06 | 56.7° | 36.9° |
| C03 | C02 | O07 | C01 | 120.6° | 123.7° |
| C03 | C02 | O07 | H10 | 120.8° | 118.7° |
| C03 | C02 | C01 | H10 | 117.8° | 116.4° |
| C03 | C02 | C01 | H7 | 180.0° | 63.5° |
| C03 | C02 | C01 | H8 | 60.0° | 176.4° |
| C03 | C02 | C01 | H9 | 60.0° | 56.4° |
| C02 | C03 | H11 | H12 | 118.5° | 120.2° |
| C06 | O07 | C02 | C01 | 177.3° | 86.7° |
| C06 | O07 | C02 | H10 | 64.1° | 155.6° |
| O07 | C06 | C05 | H13 | 124.4° | 71.9° |
| O07 | C06 | C05 | H14 | 116.5° | 168.1° |
| O07 | C06 | C08 | H16 | 57.9° | 174.9° |
| O07 | C06 | C08 | H17 | 62.1° | 54.7° |
| O07 | C06 | C08 | H18 | 178.0° | 65.2° |
| O07 | C02 | C01 | H10 | 119.9° | 118.3° |
| O07 | C02 | C01 | H7 | 57.7° | 61.8° |
| O07 | C02 | C01 | H8 | 177.7° | 58.3° |
| O07 | C02 | C01 | H9 | 62.3° | 178.2° |
| O07 | C02 | C03 | H11 | 122.0° | 167.7° |
| O07 | C02 | C03 | H12 | 119.0° | 72.3° |
| C02 | O07 | C06 | H15 | 67.5° | 155.9° |
| C02 | C01 | H7 | H8 | 120.0° | 120.1° |
| C02 | C01 | H7 | H9 | 120.0° | 120.0° |
| C02 | C01 | H8 | H9 | 120.0° | 120.0° |
| C01 | C02 | C03 | H11 | 117.6° | 43.1° |
| C01 | C02 | C03 | H12 | 1.4° | 163.1° |
| H1 | C22 | C23 | H19 | 0.1° | 0.3° |
| H2 | C25 | C24 | H20 | 0.0° | 0.1° |
| H4 | C29 | H5 | H6 | 120.0° | 120.0° |
| H7 | C01 | H8 | H9 | 120.0° | 119.9° |
| H7 | C01 | C02 | H10 | 62.2° | 180.0° |
| H8 | C01 | C02 | H10 | 57.8° | 60.0° |
| H9 | C01 | C02 | H10 | 177.8° | 60.0° |
| H10 | C02 | C03 | H11 | 0.1° | 73.2° |
| H10 | C02 | C03 | H12 | 119.1° | 46.8° |
| H13 | C05 | C06 | H15 | 113.2° | 47.3° |
| H14 | C05 | C06 | H15 | 5.9° | 72.7° |
| H15 | C06 | C08 | H16 | 62.3° | 56.6° |
| H15 | C06 | C08 | H17 | 177.6° | 63.6° |
| H15 | C06 | C08 | H18 | 57.7° | 176.6° |
| H16 | C08 | H17 | H18 | 120.0° | 120.1° |
| H19 | C23 | C24 | H20 | 0.1° | 0.0° |
