A1IV9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C05 | doub | 1.38Å | 1.40Å | Aromatic |
| C01 | N01 | sing | 1.32Å | 1.36Å | Aromatic |
| N01 | C02 | doub | 1.32Å | 1.36Å | Aromatic |
| C02 | C03 | sing | 1.39Å | 1.39Å | Aromatic |
| C02 | N02 | sing | 1.39Å | 1.48Å | |
| C03 | C04 | doub | 1.40Å | 1.36Å | Aromatic |
| C04 | C05 | sing | 1.40Å | 1.36Å | Aromatic |
| C04 | C14 | sing | 1.48Å | 1.55Å | |
| N02 | C06 | sing | 1.35Å | 1.48Å | |
| C06 | O01 | doub | 1.21Å | 1.19Å | |
| C06 | C07 | sing | 1.51Å | 1.54Å | |
| C07 | C08 | sing | 1.53Å | 1.54Å | |
| C07 | C09 | sing | 1.53Å | 1.54Å | |
| C08 | C09 | sing | 1.53Å | 1.52Å | |
| C10 | N04 | sing | 1.47Å | 1.47Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C11 | N03 | sing | 1.47Å | 1.47Å | |
| N03 | S01 | sing | 1.66Å | 1.72Å | |
| S01 | O03 | doub | 1.42Å | 1.47Å | |
| S01 | C13 | sing | 1.76Å | 1.83Å | |
| S01 | O02 | doub | 1.42Å | 1.47Å | |
| C12 | C13 | doub | 1.34Å | 1.50Å | Aromatic |
| C12 | C15 | sing | 1.38Å | 1.62Å | Aromatic |
| C13 | S02 | sing | 1.76Å | 1.66Å | Aromatic |
| S02 | C14 | sing | 1.76Å | 1.63Å | Aromatic |
| C14 | C15 | doub | 1.35Å | 1.45Å | Aromatic |
| C01 | H01 | sing | 1.08Å | 1.08Å | |
| C03 | H02 | sing | 1.08Å | 1.08Å | |
| C05 | H03 | sing | 1.08Å | 1.08Å | |
| C07 | H05 | sing | 1.09Å | 1.10Å | |
| C08 | H06 | sing | 1.09Å | 1.10Å | |
| C08 | H07 | sing | 1.09Å | 1.10Å | |
| C09 | H09 | sing | 1.09Å | 1.10Å | |
| C09 | H08 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C15 | H16 | sing | 1.08Å | 1.08Å | |
| N02 | H04 | sing | 0.97Å | 1.00Å | |
| N03 | H14 | sing | 0.97Å | 1.00Å | |
| N04 | H18 | sing | 1.01Å | 1.00Å | |
| N04 | H17 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C05 | C01 | N01 | 120.5° | 121.0° |
| C01 | C05 | C04 | 119.4° | 119.1° |
| C05 | C01 | H01 | 119.7° | 119.5° |
| C01 | C05 | H03 | 120.3° | 120.5° |
| C01 | N01 | C02 | 120.6° | 122.0° |
| N01 | C01 | H01 | 119.8° | 119.5° |
| N01 | C02 | C03 | 118.5° | 120.7° |
| N01 | C02 | N02 | 120.0° | 119.6° |
| C03 | C02 | N02 | 121.5° | 119.6° |
| C02 | C03 | C04 | 121.7° | 118.9° |
| C02 | C03 | H02 | 119.2° | 120.6° |
| C02 | N02 | C06 | 123.3° | 120.0° |
| C02 | N02 | H04 | 118.3° | 120.0° |
| C03 | C04 | C05 | 119.4° | 118.2° |
| C03 | C04 | C14 | 118.5° | 120.9° |
| C04 | C03 | H02 | 119.2° | 120.5° |
| C05 | C04 | C14 | 122.1° | 120.9° |
| C04 | C05 | H03 | 120.3° | 120.4° |
| C04 | C14 | S02 | 125.8° | 125.3° |
| C04 | C14 | C15 | 127.3° | 125.2° |
| N02 | C06 | O01 | 121.9° | 120.0° |
| N02 | C06 | C07 | 120.9° | 120.0° |
| C06 | N02 | H04 | 118.3° | 120.0° |
| O01 | C06 | C07 | 117.1° | 120.0° |
| C06 | C07 | C08 | 115.1° | 117.5° |
| C06 | C07 | C09 | 117.2° | 117.5° |
| C06 | C07 | H05 | 117.5° | 115.5° |
| C08 | C07 | C09 | 59.2° | 60.0° |
| C07 | C08 | C09 | 60.3° | 60.0° |
| C08 | C07 | H05 | 117.4° | 117.5° |
| C07 | C08 | H06 | 119.9° | 117.5° |
| C07 | C08 | H07 | 119.9° | 117.5° |
| C07 | C09 | C08 | 60.5° | 60.0° |
| C09 | C07 | H05 | 117.5° | 117.5° |
| C07 | C09 | H09 | 119.9° | 117.5° |
| C07 | C09 | H08 | 119.9° | 117.5° |
| C09 | C08 | H06 | 119.9° | 117.5° |
| C09 | C08 | H07 | 119.9° | 117.5° |
| C08 | C09 | H09 | 119.9° | 117.5° |
| C08 | C09 | H08 | 119.9° | 117.5° |
| N04 | C10 | C11 | 108.2° | 109.5° |
| N04 | C10 | H11 | 109.8° | 109.5° |
| N04 | C10 | H10 | 109.8° | 109.5° |
| C10 | N04 | H18 | 109.5° | 111.0° |
| C10 | N04 | H17 | 109.5° | 111.0° |
| C10 | C11 | N03 | 109.3° | 109.5° |
| C11 | C10 | H11 | 109.8° | 109.4° |
| C11 | C10 | H10 | 109.8° | 109.5° |
| C10 | C11 | H13 | 109.5° | 109.5° |
| C10 | C11 | H12 | 109.5° | 109.5° |
| C11 | N03 | S01 | 118.4° | 120.0° |
| N03 | C11 | H13 | 109.5° | 109.5° |
| N03 | C11 | H12 | 109.5° | 109.5° |
| C11 | N03 | H14 | 107.2° | 120.0° |
| N03 | S01 | O03 | 111.6° | 106.3° |
| N03 | S01 | C13 | 110.1° | 107.2° |
| N03 | S01 | O02 | 109.9° | 106.4° |
| S01 | N03 | H14 | 107.2° | 120.0° |
| O03 | S01 | C13 | 111.5° | 106.5° |
| O03 | S01 | O02 | 102.4° | 123.2° |
| C13 | S01 | O02 | 111.1° | 106.4° |
| S01 | C13 | C12 | 126.9° | 125.1° |
| S01 | C13 | S02 | 126.1° | 125.2° |
| C13 | C12 | C15 | 107.5° | 115.0° |
| C12 | C13 | S02 | 107.0° | 109.8° |
| C13 | C12 | H15 | 126.2° | 122.5° |
| C12 | C15 | C14 | 112.6° | 114.7° |
| C15 | C12 | H15 | 126.2° | 122.5° |
| C12 | C15 | H16 | 123.7° | 122.6° |
| C13 | S02 | C14 | 105.9° | 91.0° |
| S02 | C14 | C15 | 106.9° | 109.5° |
| C14 | C15 | H16 | 123.7° | 122.7° |
| H06 | C08 | H07 | 109.5° | 115.5° |
| H09 | C09 | H08 | 109.5° | 115.5° |
| H11 | C10 | H10 | 109.5° | 109.5° |
| H13 | C11 | H12 | 109.5° | 109.4° |
| H18 | N04 | H17 | 109.5° | 111.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C05 | C01 | N01 | H01 | 180.0° | 179.8° |
| C05 | C01 | N01 | C02 | 0.3° | 0.0° |
| C01 | C05 | C04 | C03 | 0.1° | 0.0° |
| C01 | C05 | C04 | H03 | 180.0° | 180.0° |
| C01 | C05 | C04 | C14 | 179.6° | 180.0° |
| C01 | N01 | C02 | C03 | 0.4° | 0.0° |
| C01 | N01 | C02 | N02 | 179.6° | 180.0° |
| N01 | C01 | C05 | C04 | 0.0° | 0.0° |
| N01 | C01 | C05 | H03 | 180.0° | 180.0° |
| N01 | C02 | C03 | N02 | 179.2° | 180.0° |
| N01 | C02 | C03 | C04 | 0.2° | 0.0° |
| N01 | C02 | N02 | C06 | 169.7° | 5.0° |
| C02 | N01 | C01 | H01 | 179.7° | 179.8° |
| N01 | C02 | C03 | H02 | 179.8° | 180.0° |
| N01 | C02 | N02 | H04 | 10.3° | 174.9° |
| C02 | C03 | C04 | H02 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.0° | 0.0° |
| C02 | C03 | C04 | C14 | 179.5° | 180.0° |
| C03 | C02 | N02 | C06 | 9.5° | 174.9° |
| C03 | C02 | N02 | H04 | 170.5° | 5.1° |
| N02 | C02 | C03 | C04 | 179.4° | 180.0° |
| C02 | N02 | C06 | H04 | 180.0° | 179.9° |
| C02 | N02 | C06 | O01 | 0.5° | 5.1° |
| C02 | N02 | C06 | C07 | 179.1° | 174.9° |
| N02 | C02 | C03 | H02 | 0.6° | 0.0° |
| C03 | C04 | C05 | C14 | 179.5° | 180.0° |
| C03 | C04 | C14 | S02 | 7.7° | 0.1° |
| C03 | C04 | C14 | C15 | 171.6° | 179.9° |
| C03 | C04 | C05 | H03 | 179.9° | 180.0° |
| C05 | C04 | C14 | S02 | 172.8° | 179.9° |
| C05 | C04 | C14 | C15 | 7.9° | 0.0° |
| C04 | C05 | C01 | H01 | 180.0° | 179.8° |
| C05 | C04 | C03 | H02 | 180.0° | 179.9° |
| C04 | C14 | C15 | C12 | 179.7° | 179.9° |
| C04 | C14 | S02 | C13 | 179.6° | 179.9° |
| C04 | C14 | S02 | C15 | 179.5° | 179.9° |
| C14 | C04 | C03 | H02 | 0.5° | 0.0° |
| C14 | C04 | C05 | H03 | 0.4° | 0.0° |
| C04 | C14 | C15 | H16 | 0.2° | 0.1° |
| N02 | C06 | O01 | C07 | 179.6° | 180.0° |
| N02 | C06 | C07 | C08 | 14.6° | 180.0° |
| N02 | C06 | C07 | C09 | 52.1° | 111.4° |
| N02 | C06 | C07 | H05 | 159.4° | 34.3° |
| O01 | C06 | C07 | C08 | 165.0° | 0.0° |
| O01 | C06 | C07 | C09 | 128.2° | 68.6° |
| O01 | C06 | C07 | H05 | 20.3° | 145.7° |
| O01 | C06 | N02 | H04 | 179.5° | 174.9° |
| C06 | C07 | C08 | C09 | 108.0° | 107.5° |
| C06 | C07 | C08 | H05 | 144.8° | 145.0° |
| C06 | C07 | C09 | H05 | 148.5° | 145.1° |
| C06 | C07 | C08 | H06 | 142.5° | 145.0° |
| C06 | C07 | C08 | H07 | 1.5° | 0.0° |
| C06 | C07 | C09 | H09 | 5.2° | 0.0° |
| C06 | C07 | C09 | H08 | 146.0° | 145.0° |
| C07 | C06 | N02 | H04 | 0.9° | 5.1° |
| C08 | C07 | C09 | H05 | 107.1° | 107.5° |
| C07 | C08 | C09 | H06 | 109.6° | 107.5° |
| C07 | C08 | C09 | H07 | 109.6° | 107.5° |
| C07 | C08 | H06 | H07 | 144.6° | 145.7° |
| C08 | C07 | C09 | H09 | 109.6° | 107.5° |
| C08 | C07 | C09 | H08 | 109.6° | 107.5° |
| C07 | C09 | H09 | H08 | 144.5° | 145.7° |
| C09 | C08 | H06 | H07 | 144.5° | 145.7° |
| C08 | C09 | H09 | H08 | 144.5° | 145.7° |
| N04 | C10 | C11 | H11 | 119.8° | 120.0° |
| N04 | C10 | C11 | H10 | 119.8° | 120.1° |
| N04 | C10 | C11 | N03 | 166.3° | 180.0° |
| N04 | C10 | H11 | H10 | 120.6° | 120.1° |
| N04 | C10 | C11 | H13 | 73.7° | 60.0° |
| N04 | C10 | C11 | H12 | 46.4° | 60.0° |
| C10 | N04 | H18 | H17 | 120.0° | 124.0° |
| C10 | C11 | N03 | H13 | 120.0° | 120.0° |
| C10 | C11 | N03 | H12 | 119.9° | 120.0° |
| C10 | C11 | N03 | S01 | 131.4° | 165.0° |
| C11 | C10 | H11 | H10 | 120.6° | 119.9° |
| C10 | C11 | H13 | H12 | 120.0° | 120.0° |
| C10 | C11 | N03 | H14 | 10.1° | 15.1° |
| C11 | C10 | N04 | H18 | 180.0° | 56.0° |
| C11 | C10 | N04 | H17 | 60.0° | 180.0° |
| C11 | N03 | S01 | H14 | 121.3° | 179.9° |
| C11 | N03 | S01 | O03 | 158.7° | 178.5° |
| C11 | N03 | S01 | C13 | 76.8° | 65.0° |
| C11 | N03 | S01 | O02 | 45.9° | 48.6° |
| N03 | C11 | C10 | H11 | 46.5° | 60.0° |
| N03 | C11 | C10 | H10 | 73.9° | 60.0° |
| N03 | C11 | H13 | H12 | 120.1° | 120.0° |
| N03 | S01 | O03 | C13 | 123.6° | 114.1° |
| N03 | S01 | O03 | O02 | 117.5° | 122.9° |
| N03 | S01 | C13 | O02 | 122.0° | 113.5° |
| N03 | S01 | C13 | C12 | 107.5° | 90.0° |
| N03 | S01 | C13 | S02 | 72.7° | 90.0° |
| S01 | N03 | C11 | H13 | 108.6° | 45.0° |
| S01 | N03 | C11 | H12 | 11.4° | 75.0° |
| O03 | S01 | C13 | O02 | 113.5° | 133.0° |
| O03 | S01 | C13 | C12 | 17.0° | 23.5° |
| O03 | S01 | C13 | S02 | 162.8° | 156.5° |
| O03 | S01 | N03 | H14 | 37.5° | 1.4° |
| S01 | C13 | C12 | S02 | 179.9° | 180.0° |
| S01 | C13 | C12 | C15 | 179.9° | 180.0° |
| S01 | C13 | S02 | C14 | 180.0° | 180.0° |
| S01 | C13 | C12 | H15 | 0.1° | 0.2° |
| C13 | S01 | N03 | H14 | 161.9° | 115.0° |
| O02 | S01 | C13 | C12 | 130.5° | 156.5° |
| O02 | S01 | C13 | S02 | 49.3° | 23.5° |
| O02 | S01 | N03 | H14 | 75.4° | 131.5° |
| C13 | C12 | C15 | H15 | 180.0° | 179.8° |
| C12 | C13 | S02 | C14 | 0.1° | 0.0° |
| C13 | C12 | C15 | C14 | 0.4° | 0.0° |
| C13 | C12 | C15 | H16 | 179.6° | 180.0° |
| C15 | C12 | C13 | S02 | 0.3° | 0.0° |
| C12 | C15 | C14 | S02 | 0.3° | 0.1° |
| C12 | C15 | C14 | H16 | 180.0° | 179.9° |
| C13 | S02 | C14 | C15 | 0.1° | 0.0° |
| S02 | C13 | C12 | H15 | 179.7° | 179.8° |
| S02 | C14 | C15 | H16 | 179.7° | 180.0° |
| C14 | C15 | C12 | H15 | 179.6° | 179.8° |
| H01 | C01 | C05 | H03 | 0.0° | 0.3° |
| H05 | C07 | C08 | H06 | 2.3° | 0.0° |
| H05 | C07 | C08 | H07 | 143.2° | 145.0° |
| H05 | C07 | C09 | H09 | 143.3° | 145.0° |
| H05 | C07 | C09 | H08 | 2.5° | 0.0° |
| H06 | C08 | C09 | H09 | 140.8° | 145.0° |
| H06 | C08 | C09 | H08 | 0.0° | 0.0° |
| H07 | C08 | C09 | H09 | 0.1° | 0.0° |
| H07 | C08 | C09 | H08 | 140.9° | 145.0° |
| H11 | C10 | C11 | H13 | 166.5° | 60.0° |
| H11 | C10 | C11 | H12 | 73.4° | 180.0° |
| H11 | C10 | N04 | H18 | 60.2° | 63.9° |
| H11 | C10 | N04 | H17 | 59.8° | 60.1° |
| H10 | C10 | C11 | H13 | 46.1° | 180.0° |
| H10 | C10 | C11 | H12 | 166.2° | 60.1° |
| H10 | C10 | N04 | H18 | 60.2° | 176.0° |
| H10 | C10 | N04 | H17 | 179.8° | 59.9° |
| H13 | C11 | N03 | H14 | 130.1° | 135.1° |
| H12 | C11 | N03 | H14 | 109.9° | 104.9° |
| H15 | C12 | C15 | H16 | 0.4° | 0.3° |
