A1JT8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | O02 | sing | 1.43Å | 1.40Å | |
| C03 | C04 | doub | 1.39Å | 1.33Å | Aromatic |
| C03 | C08 | sing | 1.39Å | 1.52Å | Aromatic |
| C03 | O02 | sing | 1.36Å | 1.39Å | |
| C04 | C05 | sing | 1.38Å | 1.53Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.32Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.52Å | Aromatic |
| C06 | S09 | sing | 1.76Å | 1.81Å | |
| C07 | C08 | doub | 1.38Å | 1.32Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.53Å | |
| C13 | N12 | sing | 1.47Å | 1.46Å | |
| C14 | C15 | doub | 1.35Å | 1.36Å | Aromatic |
| C14 | C18 | sing | 1.41Å | 1.41Å | Aromatic |
| C15 | N16 | sing | 1.35Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.48Å | 1.51Å | |
| C18 | N17 | doub | 1.32Å | 1.35Å | Aromatic |
| C19 | C20 | doub | 1.35Å | 1.46Å | Aromatic |
| C19 | S23 | sing | 1.76Å | 1.67Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.56Å | Aromatic |
| C21 | C22 | doub | 1.34Å | 1.43Å | Aromatic |
| C22 | S23 | sing | 1.76Å | 1.65Å | Aromatic |
| N12 | S09 | sing | 1.66Å | 1.69Å | |
| N16 | N17 | sing | 1.40Å | 1.39Å | Aromatic |
| O10 | S09 | doub | 1.42Å | 1.46Å | |
| O11 | S09 | doub | 1.42Å | 1.46Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| N12 | H121 | sing | 0.97Å | 1.00Å | |
| N16 | H161 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | O02 | C03 | 112.4° | 117.0° |
| O02 | C01 | H011 | 109.5° | 109.5° |
| O02 | C01 | H012 | 109.5° | 109.4° |
| O02 | C01 | H013 | 109.5° | 109.4° |
| C04 | C03 | C08 | 120.9° | 119.9° |
| C04 | C03 | O02 | 121.0° | 120.1° |
| C03 | C04 | C05 | 119.6° | 120.0° |
| C03 | C04 | H041 | 120.2° | 120.0° |
| C08 | C03 | O02 | 118.1° | 120.0° |
| C03 | C08 | C07 | 119.3° | 119.9° |
| C03 | C08 | H081 | 120.4° | 120.0° |
| C04 | C05 | C06 | 119.4° | 120.1° |
| C05 | C04 | H041 | 120.2° | 120.0° |
| C04 | C05 | H051 | 120.3° | 120.0° |
| C05 | C06 | C07 | 120.7° | 120.1° |
| C05 | C06 | S09 | 120.3° | 120.0° |
| C06 | C05 | H051 | 120.3° | 119.9° |
| C07 | C06 | S09 | 119.0° | 119.9° |
| C06 | C07 | C08 | 120.2° | 120.1° |
| C06 | C07 | H071 | 119.9° | 120.0° |
| C06 | S09 | N12 | 109.0° | 107.2° |
| C06 | S09 | O10 | 109.1° | 106.4° |
| C06 | S09 | O11 | 111.1° | 106.4° |
| C08 | C07 | H071 | 119.9° | 119.9° |
| C07 | C08 | H081 | 120.3° | 120.1° |
| C14 | C13 | N12 | 108.1° | 109.5° |
| C13 | C14 | C15 | 125.1° | 126.1° |
| C13 | C14 | C18 | 127.8° | 126.1° |
| C14 | C13 | H131 | 109.8° | 109.5° |
| C14 | C13 | H132 | 109.8° | 109.5° |
| C13 | N12 | S09 | 117.3° | 120.0° |
| N12 | C13 | H131 | 109.8° | 109.5° |
| N12 | C13 | H132 | 109.8° | 109.5° |
| C13 | N12 | H121 | 107.5° | 120.0° |
| C15 | C14 | C18 | 107.1° | 107.8° |
| C14 | C15 | N16 | 108.7° | 108.0° |
| C14 | C15 | H151 | 125.7° | 126.0° |
| C14 | C18 | C19 | 128.7° | 126.0° |
| C14 | C18 | N17 | 108.6° | 107.9° |
| C15 | N16 | N17 | 107.1° | 108.2° |
| N16 | C15 | H151 | 125.7° | 126.0° |
| C15 | N16 | H161 | 126.4° | 125.9° |
| C19 | C18 | N17 | 122.6° | 126.1° |
| C18 | C19 | C20 | 124.1° | 125.2° |
| C18 | C19 | S23 | 126.0° | 125.3° |
| C18 | N17 | N16 | 108.6° | 108.1° |
| C20 | C19 | S23 | 109.9° | 109.5° |
| C19 | C20 | C21 | 109.6° | 114.7° |
| C19 | C20 | H201 | 125.2° | 122.7° |
| C19 | S23 | C22 | 99.3° | 91.0° |
| C20 | C21 | C22 | 109.4° | 115.1° |
| C21 | C20 | H201 | 125.2° | 122.6° |
| C20 | C21 | H211 | 125.3° | 122.5° |
| C21 | C22 | S23 | 111.9° | 109.7° |
| C22 | C21 | H211 | 125.3° | 122.5° |
| C21 | C22 | H221 | 124.1° | 125.1° |
| S23 | C22 | H221 | 124.1° | 125.1° |
| N12 | S09 | O10 | 113.8° | 106.4° |
| N12 | S09 | O11 | 111.3° | 106.3° |
| S09 | N12 | H121 | 107.5° | 120.0° |
| N17 | N16 | H161 | 126.5° | 125.9° |
| O10 | S09 | O11 | 102.5° | 123.2° |
| H131 | C13 | H132 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | O02 | C03 | C04 | 179.2° | 179.9° |
| C01 | O02 | C03 | C08 | 1.2° | 0.3° |
| O02 | C01 | H011 | H012 | 120.0° | 120.0° |
| O02 | C01 | H011 | H013 | 120.0° | 120.0° |
| O02 | C01 | H012 | H013 | 120.0° | 119.9° |
| C04 | C03 | C08 | O02 | 179.6° | 179.6° |
| C03 | C04 | C05 | H041 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 0.3° | 0.1° |
| C04 | C03 | C08 | C07 | 0.7° | 0.0° |
| C03 | C04 | C05 | H051 | 179.7° | 180.0° |
| C04 | C03 | C08 | H081 | 179.3° | 180.0° |
| C08 | C03 | C04 | C05 | 0.6° | 0.1° |
| C03 | C08 | C07 | C06 | 0.4° | 0.0° |
| C03 | C08 | C07 | H081 | 180.0° | 180.0° |
| C08 | C03 | C04 | H041 | 179.4° | 180.0° |
| C03 | C08 | C07 | H071 | 179.6° | 180.0° |
| O02 | C03 | C04 | C05 | 179.8° | 179.7° |
| O02 | C03 | C08 | C07 | 179.7° | 179.7° |
| C03 | O02 | C01 | H011 | 180.0° | 180.0° |
| C03 | O02 | C01 | H012 | 60.0° | 59.9° |
| C03 | O02 | C01 | H013 | 60.0° | 60.0° |
| O02 | C03 | C04 | H041 | 0.2° | 0.4° |
| O02 | C03 | C08 | H081 | 0.3° | 0.3° |
| C04 | C05 | C06 | H051 | 180.0° | 179.9° |
| C04 | C05 | C06 | C07 | 0.0° | 0.0° |
| C04 | C05 | C06 | S09 | 179.3° | 180.0° |
| C05 | C06 | C07 | S09 | 179.3° | 180.0° |
| C05 | C06 | C07 | C08 | 0.1° | 0.0° |
| C05 | C06 | S09 | N12 | 92.3° | 90.0° |
| C05 | C06 | S09 | O10 | 32.5° | 156.5° |
| C05 | C06 | S09 | O11 | 144.7° | 23.5° |
| C06 | C05 | C04 | H041 | 179.7° | 180.0° |
| C05 | C06 | C07 | H071 | 179.9° | 180.0° |
| C06 | C07 | C08 | H071 | 180.0° | 180.0° |
| C07 | C06 | S09 | N12 | 87.0° | 90.1° |
| C07 | C06 | S09 | O10 | 148.2° | 23.5° |
| C07 | C06 | S09 | O11 | 36.0° | 156.5° |
| C07 | C06 | C05 | H051 | 180.0° | 180.0° |
| C06 | C07 | C08 | H081 | 179.6° | 180.0° |
| S09 | C06 | C07 | C08 | 179.2° | 180.0° |
| C06 | S09 | N12 | C13 | 60.8° | 65.0° |
| C06 | S09 | N12 | O10 | 122.0° | 113.6° |
| C06 | S09 | N12 | O11 | 122.9° | 113.5° |
| C06 | S09 | O10 | O11 | 117.9° | 123.0° |
| S09 | C06 | C05 | H051 | 0.7° | 0.0° |
| S09 | C06 | C07 | H071 | 0.8° | 0.0° |
| C06 | S09 | N12 | H121 | 178.0° | 115.0° |
| C14 | C13 | N12 | H131 | 119.8° | 120.0° |
| C14 | C13 | N12 | H132 | 119.8° | 120.0° |
| C13 | C14 | C15 | C18 | 177.7° | 179.9° |
| C13 | C14 | C15 | N16 | 179.3° | 180.0° |
| C13 | C14 | C18 | C19 | 3.7° | 0.1° |
| C13 | C14 | C18 | N17 | 179.4° | 180.0° |
| C14 | C13 | N12 | S09 | 106.5° | 165.0° |
| C13 | C14 | C15 | H151 | 0.7° | 0.1° |
| C14 | C13 | H131 | H132 | 120.6° | 120.0° |
| C14 | C13 | N12 | H121 | 14.7° | 15.0° |
| N12 | C13 | C14 | C15 | 18.4° | 100.0° |
| N12 | C13 | C14 | C18 | 158.9° | 80.0° |
| C13 | N12 | S09 | H121 | 121.1° | 180.0° |
| C13 | N12 | S09 | O10 | 61.1° | 48.6° |
| C13 | N12 | S09 | O11 | 176.3° | 178.5° |
| N12 | C13 | H131 | H132 | 120.6° | 120.0° |
| C14 | C15 | N16 | H151 | 180.0° | 179.8° |
| C15 | C14 | C18 | C19 | 178.7° | 180.0° |
| C15 | C14 | C18 | N17 | 1.8° | 0.0° |
| C14 | C15 | N16 | N17 | 0.8° | 0.0° |
| C15 | C14 | C13 | H131 | 101.4° | 19.9° |
| C15 | C14 | C13 | H132 | 138.2° | 140.0° |
| C14 | C15 | N16 | H161 | 179.2° | 179.8° |
| C18 | C14 | C15 | N16 | 1.5° | 0.0° |
| C14 | C18 | C19 | N17 | 176.5° | 180.0° |
| C14 | C18 | C19 | C20 | 152.9° | 145.1° |
| C14 | C18 | C19 | S23 | 29.7° | 35.3° |
| C14 | C18 | N17 | N16 | 1.3° | 0.0° |
| C18 | C14 | C15 | H151 | 178.4° | 179.8° |
| C18 | C14 | C13 | H131 | 81.3° | 160.0° |
| C18 | C14 | C13 | H132 | 39.1° | 40.0° |
| C15 | N16 | N17 | C18 | 0.3° | 0.0° |
| C15 | N16 | N17 | H161 | 180.0° | 179.8° |
| C18 | C19 | C20 | S23 | 177.8° | 179.7° |
| C18 | C19 | C20 | C21 | 178.1° | 180.0° |
| C18 | C19 | S23 | C22 | 178.1° | 180.0° |
| C19 | C18 | N17 | N16 | 178.4° | 180.0° |
| C18 | C19 | C20 | H201 | 1.8° | 0.1° |
| N17 | C18 | C19 | C20 | 30.6° | 35.0° |
| N17 | C18 | C19 | S23 | 146.8° | 144.7° |
| C18 | N17 | N16 | H161 | 179.7° | 179.7° |
| C19 | C20 | C21 | H201 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.1° | 0.0° |
| C20 | C19 | S23 | C22 | 0.4° | 0.3° |
| C19 | C20 | C21 | H211 | 179.8° | 179.9° |
| S23 | C19 | C20 | C21 | 0.4° | 0.3° |
| C19 | S23 | C22 | C21 | 0.3° | 0.3° |
| S23 | C19 | C20 | H201 | 179.6° | 179.8° |
| C19 | S23 | C22 | H221 | 179.7° | 179.9° |
| C20 | C21 | C22 | H211 | 180.0° | 179.9° |
| C20 | C21 | C22 | S23 | 0.2° | 0.2° |
| C20 | C21 | C22 | H221 | 179.8° | 180.0° |
| C21 | C22 | S23 | H221 | 180.0° | 179.7° |
| C22 | C21 | C20 | H201 | 179.8° | 179.9° |
| S23 | C22 | C21 | H211 | 179.9° | 179.8° |
| N12 | S09 | O10 | O11 | 120.2° | 122.9° |
| S09 | N12 | C13 | H131 | 133.8° | 45.0° |
| S09 | N12 | C13 | H132 | 13.3° | 75.0° |
| N17 | N16 | C15 | H151 | 179.2° | 179.8° |
| O10 | S09 | N12 | H121 | 60.0° | 131.4° |
| O11 | S09 | N12 | H121 | 55.2° | 1.5° |
| H151 | C15 | N16 | H161 | 0.8° | 0.0° |
| H131 | C13 | N12 | H121 | 105.1° | 135.0° |
| H132 | C13 | N12 | H121 | 134.5° | 105.0° |
| H011 | C01 | H012 | H013 | 120.0° | 120.1° |
| H041 | C04 | C05 | H051 | 0.3° | 0.1° |
| H071 | C07 | C08 | H081 | 0.4° | 0.0° |
| H201 | C20 | C21 | H211 | 0.2° | 0.0° |
| H211 | C21 | C22 | H221 | 0.1° | 0.1° |
