A1JFQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.51Å | 1.53Å | |
| C03 | C02 | doub | 1.37Å | 1.39Å | Aromatic |
| C05 | C04 | doub | 1.40Å | 1.38Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.38Å | Aromatic |
| C09 | C08 | doub | 1.38Å | 1.38Å | Aromatic |
| C04 | C03 | sing | 1.48Å | 1.52Å | |
| N10 | C03 | sing | 1.36Å | 1.31Å | Aromatic |
| C11 | N10 | sing | 1.38Å | 1.31Å | Aromatic |
| O13 | C12 | sing | 1.35Å | 1.27Å | |
| O14 | C12 | doub | 1.22Å | 1.25Å | |
| C12 | C11 | sing | 1.42Å | 1.51Å | |
| C15 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.48Å | 1.52Å | |
| C17 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| S21 | C20 | sing | 1.81Å | 1.83Å | |
| C23 | N22 | sing | 1.47Å | 1.45Å | |
| C24 | N22 | sing | 1.47Å | 1.45Å | |
| N22 | S21 | sing | 1.66Å | 1.69Å | |
| O25 | S21 | doub | 1.42Å | 1.47Å | |
| O26 | S21 | doub | 1.42Å | 1.47Å | |
| C20 | C19 | sing | 1.51Å | 1.52Å | |
| C27 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C28 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C02 | C15 | sing | 1.40Å | 1.40Å | Aromatic |
| C04 | C09 | sing | 1.40Å | 1.37Å | Aromatic |
| C16 | C28 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C24 | H243 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.08Å | 1.08Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H233 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| N10 | H101 | sing | 0.97Å | 1.00Å | |
| O13 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 127.0° | 126.1° |
| C01 | C02 | C15 | 127.8° | 126.1° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.4° | 109.5° |
| C02 | C03 | C04 | 129.2° | 125.5° |
| C02 | C03 | N10 | 109.3° | 108.9° |
| C03 | C02 | C15 | 105.1° | 107.7° |
| C04 | C05 | C06 | 119.9° | 119.9° |
| C05 | C04 | C03 | 121.5° | 120.2° |
| C05 | C04 | C09 | 119.8° | 119.7° |
| C04 | C05 | H051 | 120.1° | 120.1° |
| C05 | C06 | C07 | 120.4° | 120.1° |
| C06 | C05 | H051 | 120.0° | 120.0° |
| C05 | C06 | H061 | 119.8° | 119.9° |
| C06 | C07 | C08 | 119.1° | 120.3° |
| C07 | C06 | H061 | 119.8° | 120.0° |
| C06 | C07 | H071 | 120.5° | 119.8° |
| C07 | C08 | C09 | 120.5° | 120.1° |
| C08 | C07 | H071 | 120.4° | 119.8° |
| C07 | C08 | H081 | 119.8° | 119.9° |
| C08 | C09 | C04 | 120.4° | 119.8° |
| C09 | C08 | H081 | 119.8° | 119.9° |
| C08 | C09 | H091 | 119.8° | 120.1° |
| C04 | C03 | N10 | 121.5° | 125.6° |
| C03 | C04 | C09 | 118.7° | 120.1° |
| C03 | N10 | C11 | 110.3° | 108.8° |
| C03 | N10 | H101 | 124.9° | 125.6° |
| N10 | C11 | C12 | 121.9° | 126.2° |
| N10 | C11 | C15 | 109.0° | 107.6° |
| C11 | N10 | H101 | 124.9° | 125.6° |
| O13 | C12 | O14 | 121.6° | 120.0° |
| O13 | C12 | C11 | 119.1° | 120.0° |
| C12 | O13 | H1 | 109.5° | 114.0° |
| O14 | C12 | C11 | 118.7° | 120.0° |
| C12 | C11 | C15 | 128.8° | 126.2° |
| C11 | C15 | C16 | 127.7° | 126.5° |
| C11 | C15 | C02 | 106.2° | 107.0° |
| C15 | C16 | C17 | 123.0° | 120.1° |
| C16 | C15 | C02 | 125.7° | 126.5° |
| C15 | C16 | C28 | 116.9° | 120.1° |
| C16 | C17 | C18 | 120.3° | 119.9° |
| C17 | C16 | C28 | 119.8° | 119.7° |
| C16 | C17 | H171 | 119.8° | 120.1° |
| C17 | C18 | C19 | 119.6° | 120.1° |
| C18 | C17 | H171 | 119.9° | 120.0° |
| C17 | C18 | H181 | 120.2° | 119.9° |
| C18 | C19 | C20 | 119.7° | 119.8° |
| C18 | C19 | C27 | 120.6° | 120.3° |
| C19 | C18 | H181 | 120.2° | 120.0° |
| C20 | S21 | N22 | 105.2° | 104.4° |
| C20 | S21 | O25 | 112.4° | 110.5° |
| C20 | S21 | O26 | 112.5° | 110.6° |
| S21 | C20 | C19 | 109.6° | 109.5° |
| S21 | C20 | H201 | 109.4° | 109.5° |
| S21 | C20 | H202 | 109.5° | 109.5° |
| C23 | N22 | C24 | 117.9° | 120.0° |
| C23 | N22 | S21 | 117.1° | 120.0° |
| N22 | C23 | H231 | 109.5° | 109.5° |
| N22 | C23 | H233 | 109.5° | 109.5° |
| N22 | C23 | H232 | 109.5° | 109.4° |
| C24 | N22 | S21 | 116.7° | 120.0° |
| N22 | C24 | H243 | 109.5° | 109.4° |
| N22 | C24 | H241 | 109.5° | 109.4° |
| N22 | C24 | H242 | 109.5° | 109.5° |
| N22 | S21 | O25 | 108.7° | 104.3° |
| N22 | S21 | O26 | 109.3° | 104.3° |
| O25 | S21 | O26 | 108.7° | 121.0° |
| C20 | C19 | C27 | 119.7° | 119.9° |
| C19 | C20 | H201 | 109.4° | 109.5° |
| C19 | C20 | H202 | 109.4° | 109.5° |
| C19 | C27 | C28 | 119.7° | 120.1° |
| C19 | C27 | H271 | 120.1° | 119.9° |
| C27 | C28 | C16 | 120.0° | 119.8° |
| C27 | C28 | H281 | 120.0° | 120.1° |
| C28 | C27 | H271 | 120.2° | 119.9° |
| C04 | C09 | H091 | 119.8° | 120.1° |
| C16 | C28 | H281 | 120.0° | 120.1° |
| H201 | C20 | H202 | 109.5° | 109.4° |
| H243 | C24 | H241 | 109.4° | 109.5° |
| H243 | C24 | H242 | 109.5° | 109.5° |
| H241 | C24 | H242 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.4° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H231 | C23 | H233 | 109.4° | 109.5° |
| H231 | C23 | H232 | 109.5° | 109.5° |
| H233 | C23 | H232 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | C15 | 179.7° | 180.0° |
| C01 | C02 | C03 | C04 | 0.9° | 0.0° |
| C01 | C02 | C03 | N10 | 178.3° | 180.0° |
| C01 | C02 | C15 | C11 | 177.6° | 180.0° |
| C01 | C02 | C15 | C16 | 4.2° | 0.2° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C03 | C04 | C05 | 41.8° | 44.7° |
| C02 | C03 | C04 | N10 | 179.1° | 180.0° |
| C02 | C03 | N10 | C11 | 0.1° | 0.0° |
| C03 | C02 | C15 | C11 | 2.0° | 0.0° |
| C03 | C02 | C15 | C16 | 175.4° | 179.7° |
| C02 | C03 | C04 | C09 | 138.6° | 135.0° |
| C03 | C02 | C01 | H012 | 90.2° | 90.0° |
| C03 | C02 | C01 | H011 | 149.8° | 30.0° |
| C03 | C02 | C01 | H013 | 29.8° | 150.0° |
| C02 | C03 | N10 | H101 | 180.0° | 180.0° |
| C04 | C05 | C06 | H051 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 0.3° | 0.1° |
| C05 | C04 | C09 | C08 | 0.1° | 0.6° |
| C05 | C04 | C03 | C09 | 179.7° | 179.7° |
| C05 | C04 | C03 | N10 | 139.1° | 135.3° |
| C04 | C05 | C06 | H061 | 179.8° | 180.0° |
| C05 | C04 | C09 | H091 | 179.9° | 179.8° |
| C05 | C06 | C07 | H061 | 180.0° | 179.9° |
| C05 | C06 | C07 | C08 | 0.2° | 0.1° |
| C06 | C05 | C04 | C03 | 179.9° | 180.0° |
| C06 | C05 | C04 | C09 | 0.4° | 0.3° |
| C05 | C06 | C07 | H071 | 179.8° | 179.9° |
| C06 | C07 | C08 | H071 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 0.5° | 0.3° |
| C07 | C06 | C05 | H051 | 179.7° | 180.0° |
| C06 | C07 | C08 | H081 | 179.5° | 180.0° |
| C07 | C08 | C09 | H081 | 180.0° | 179.7° |
| C07 | C08 | C09 | C04 | 0.4° | 0.6° |
| C08 | C07 | C06 | H061 | 179.8° | 180.0° |
| C07 | C08 | C09 | H091 | 179.6° | 179.7° |
| C08 | C09 | C04 | C03 | 179.8° | 179.7° |
| C08 | C09 | C04 | H091 | 180.0° | 179.6° |
| C09 | C08 | C07 | H071 | 179.5° | 179.7° |
| C04 | C03 | N10 | C11 | 179.3° | 180.0° |
| C04 | C03 | C02 | C15 | 179.5° | 180.0° |
| C03 | C04 | C05 | H051 | 0.1° | 0.0° |
| C03 | C04 | C09 | H091 | 0.2° | 0.1° |
| C04 | C03 | N10 | H101 | 0.7° | 0.0° |
| C03 | N10 | C11 | H101 | 180.0° | 180.0° |
| C03 | N10 | C11 | C12 | 176.1° | 180.0° |
| C03 | N10 | C11 | C15 | 1.3° | 0.0° |
| N10 | C03 | C02 | C15 | 1.3° | 0.0° |
| N10 | C03 | C04 | C09 | 40.6° | 45.0° |
| N10 | C11 | C12 | O13 | 141.7° | 0.0° |
| N10 | C11 | C12 | O14 | 29.8° | 180.0° |
| N10 | C11 | C12 | C15 | 173.7° | 180.0° |
| N10 | C11 | C15 | C16 | 175.3° | 179.7° |
| N10 | C11 | C15 | C02 | 2.1° | 0.0° |
| O13 | C12 | O14 | C11 | 171.3° | 180.0° |
| O13 | C12 | C11 | C15 | 32.0° | 180.0° |
| O14 | C12 | C11 | C15 | 156.5° | 0.1° |
| O14 | C12 | O13 | H1 | 0.0° | 0.0° |
| C12 | C11 | C15 | C16 | 10.3° | 0.2° |
| C12 | C11 | C15 | C02 | 176.4° | 180.0° |
| C12 | C11 | N10 | H101 | 3.9° | 0.0° |
| C11 | C12 | O13 | H1 | 171.2° | 180.0° |
| C11 | C15 | C16 | C02 | 172.0° | 179.7° |
| C11 | C15 | C16 | C17 | 137.6° | 65.0° |
| C11 | C15 | C16 | C28 | 47.9° | 115.0° |
| C15 | C11 | N10 | H101 | 178.7° | 180.0° |
| C15 | C16 | C17 | C28 | 174.4° | 180.0° |
| C15 | C16 | C17 | C18 | 177.3° | 179.7° |
| C15 | C16 | C28 | C27 | 177.1° | 179.5° |
| C15 | C16 | C17 | H171 | 2.7° | 0.0° |
| C15 | C16 | C28 | H281 | 2.9° | 0.0° |
| C16 | C17 | C18 | H171 | 180.0° | 179.7° |
| C16 | C17 | C18 | C19 | 1.9° | 0.1° |
| C17 | C16 | C28 | C27 | 2.4° | 0.5° |
| C17 | C16 | C15 | C02 | 50.4° | 114.7° |
| C17 | C16 | C28 | H281 | 177.6° | 180.0° |
| C16 | C17 | C18 | H181 | 178.1° | 180.0° |
| C17 | C18 | C19 | H181 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 178.8° | 180.0° |
| C17 | C18 | C19 | C27 | 0.3° | 0.1° |
| C18 | C17 | C16 | C28 | 2.9° | 0.3° |
| C18 | C19 | C20 | S21 | 83.5° | 90.1° |
| C18 | C19 | C20 | C27 | 179.2° | 180.0° |
| C18 | C19 | C27 | C28 | 0.2° | 0.3° |
| C19 | C18 | C17 | H171 | 178.1° | 179.7° |
| C18 | C19 | C20 | H201 | 156.4° | 150.0° |
| C18 | C19 | C20 | H202 | 36.5° | 30.0° |
| C18 | C19 | C27 | H271 | 179.8° | 179.8° |
| C20 | S21 | N22 | C23 | 77.9° | 90.0° |
| C20 | S21 | N22 | C24 | 69.8° | 90.0° |
| C20 | S21 | N22 | O25 | 120.5° | 116.0° |
| C20 | S21 | N22 | O26 | 121.0° | 116.1° |
| C20 | S21 | O25 | O26 | 125.1° | 131.5° |
| S21 | C20 | C19 | H201 | 120.0° | 120.0° |
| S21 | C20 | C19 | H202 | 120.0° | 120.0° |
| S21 | C20 | C19 | C27 | 95.6° | 90.0° |
| S21 | C20 | H201 | H202 | 120.0° | 120.0° |
| C23 | N22 | C24 | S21 | 147.5° | 180.0° |
| C23 | N22 | S21 | O25 | 42.6° | 153.9° |
| C23 | N22 | S21 | O26 | 161.1° | 26.0° |
| C23 | N22 | C24 | H243 | 180.0° | 90.0° |
| C23 | N22 | C24 | H241 | 60.0° | 150.0° |
| C23 | N22 | C24 | H242 | 60.0° | 30.0° |
| N22 | C23 | H231 | H233 | 120.0° | 120.0° |
| N22 | C23 | H231 | H232 | 120.0° | 120.0° |
| N22 | C23 | H233 | H232 | 120.0° | 120.0° |
| C24 | N22 | S21 | O25 | 169.7° | 26.0° |
| C24 | N22 | S21 | O26 | 51.2° | 153.9° |
| N22 | C24 | H243 | H241 | 120.0° | 119.9° |
| N22 | C24 | H243 | H242 | 120.0° | 120.0° |
| N22 | C24 | H241 | H242 | 120.0° | 120.0° |
| C24 | N22 | C23 | H231 | 180.0° | 0.0° |
| C24 | N22 | C23 | H233 | 60.0° | 120.0° |
| C24 | N22 | C23 | H232 | 60.0° | 120.0° |
| N22 | S21 | O25 | O26 | 118.9° | 116.8° |
| N22 | S21 | C20 | C19 | 174.6° | 180.0° |
| N22 | S21 | C20 | H201 | 54.6° | 60.0° |
| N22 | S21 | C20 | H202 | 65.4° | 60.0° |
| S21 | N22 | C24 | H243 | 32.5° | 90.0° |
| S21 | N22 | C24 | H241 | 87.5° | 30.0° |
| S21 | N22 | C24 | H242 | 152.5° | 150.0° |
| S21 | N22 | C23 | H231 | 32.7° | 180.0° |
| S21 | N22 | C23 | H233 | 152.7° | 60.0° |
| S21 | N22 | C23 | H232 | 87.3° | 60.0° |
| O25 | S21 | C20 | C19 | 56.5° | 68.4° |
| O25 | S21 | C20 | H201 | 63.5° | 171.6° |
| O25 | S21 | C20 | H202 | 176.6° | 51.6° |
| O26 | S21 | C20 | C19 | 66.5° | 68.3° |
| O26 | S21 | C20 | H201 | 173.5° | 51.6° |
| O26 | S21 | C20 | H202 | 53.5° | 171.6° |
| C20 | C19 | C27 | C28 | 179.3° | 179.7° |
| C19 | C20 | H201 | H202 | 119.9° | 120.0° |
| C20 | C19 | C18 | H181 | 1.2° | 0.0° |
| C20 | C19 | C27 | H271 | 0.6° | 0.3° |
| C19 | C27 | C28 | H271 | 180.0° | 179.5° |
| C19 | C27 | C28 | C16 | 0.9° | 0.5° |
| C27 | C19 | C20 | H201 | 24.4° | 30.0° |
| C27 | C19 | C20 | H202 | 144.3° | 150.0° |
| C19 | C27 | C28 | H281 | 179.1° | 180.0° |
| C27 | C19 | C18 | H181 | 179.7° | 180.0° |
| C27 | C28 | C16 | H281 | 180.0° | 179.5° |
| C02 | C15 | C16 | C28 | 124.1° | 65.3° |
| C15 | C02 | C01 | H012 | 90.2° | 90.0° |
| C15 | C02 | C01 | H011 | 29.8° | 150.0° |
| C15 | C02 | C01 | H013 | 149.8° | 30.0° |
| C09 | C04 | C05 | H051 | 179.6° | 179.7° |
| C04 | C09 | C08 | H081 | 179.7° | 179.7° |
| C28 | C16 | C17 | H171 | 177.1° | 180.0° |
| C16 | C28 | C27 | H271 | 179.2° | 180.0° |
| H171 | C17 | C18 | H181 | 1.9° | 0.3° |
| H243 | C24 | H241 | H242 | 120.0° | 120.1° |
| H281 | C28 | C27 | H271 | 0.8° | 0.6° |
| H012 | C01 | H011 | H013 | 120.0° | 120.0° |
| H051 | C05 | C06 | H061 | 0.2° | 0.0° |
| H061 | C06 | C07 | H071 | 0.2° | 0.0° |
| H071 | C07 | C08 | H081 | 0.5° | 0.0° |
| H081 | C08 | C09 | H091 | 0.4° | 0.0° |
| H231 | C23 | H233 | H232 | 120.0° | 120.0° |
