A1JNY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C08 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C03 | sing | 1.39Å | 1.38Å | Aromatic |
| C07 | C06 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | O09 | sing | 1.43Å | 1.40Å | |
| O02 | C03 | sing | 1.36Å | 1.40Å | |
| O02 | C01 | sing | 1.43Å | 1.40Å | |
| C03 | C04 | doub | 1.39Å | 1.39Å | Aromatic |
| C06 | O09 | sing | 1.36Å | 1.40Å | |
| C06 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | S11 | sing | 1.76Å | 1.82Å | |
| C18 | C19 | doub | 1.36Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.41Å | 1.43Å | Aromatic |
| C16 | C17 | doub | 1.41Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.36Å | Aromatic |
| N14 | S11 | sing | 1.66Å | 1.71Å | |
| N14 | C15 | sing | 1.40Å | 1.45Å | |
| S11 | O13 | doub | 1.42Å | 1.46Å | |
| S11 | O12 | doub | 1.42Å | 1.46Å | |
| C19 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | C22 | sing | 1.42Å | 1.36Å | Aromatic |
| C15 | C24 | doub | 1.40Å | 1.40Å | Aromatic |
| C20 | C21 | doub | 1.36Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.41Å | 1.43Å | Aromatic |
| C22 | N23 | doub | 1.34Å | 1.39Å | Aromatic |
| C24 | N23 | sing | 1.31Å | 1.36Å | Aromatic |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | 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 | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| N14 | H141 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C08 | C03 | 120.0° | 120.0° |
| C08 | C07 | C06 | 120.1° | 120.0° |
| C08 | C07 | H071 | 120.0° | 120.0° |
| C07 | C08 | H081 | 120.0° | 120.0° |
| C08 | C03 | O02 | 120.1° | 120.0° |
| C08 | C03 | C04 | 120.0° | 120.0° |
| C03 | C08 | H081 | 120.0° | 120.0° |
| C07 | C06 | O09 | 119.7° | 120.0° |
| C07 | C06 | C05 | 119.9° | 120.0° |
| C06 | C07 | H071 | 120.0° | 120.0° |
| C10 | O09 | C06 | 114.3° | 117.0° |
| O09 | C10 | H103 | 109.5° | 109.4° |
| O09 | C10 | H102 | 109.5° | 109.5° |
| O09 | C10 | H101 | 109.5° | 109.5° |
| C03 | O02 | C01 | 113.9° | 117.0° |
| O02 | C03 | C04 | 119.9° | 120.0° |
| O02 | C01 | H012 | 109.5° | 109.5° |
| O02 | C01 | H011 | 109.5° | 109.5° |
| O02 | C01 | H013 | 109.5° | 109.4° |
| C03 | C04 | C05 | 120.1° | 120.0° |
| C03 | C04 | H041 | 119.9° | 120.0° |
| O09 | C06 | C05 | 120.4° | 120.0° |
| C06 | C05 | C04 | 119.9° | 120.0° |
| C06 | C05 | S11 | 120.9° | 120.0° |
| C04 | C05 | S11 | 119.2° | 120.0° |
| C05 | C04 | H041 | 120.0° | 119.9° |
| C05 | S11 | N14 | 110.7° | 107.2° |
| C05 | S11 | O13 | 110.8° | 106.4° |
| C05 | S11 | O12 | 111.0° | 106.4° |
| C19 | C18 | C17 | 119.9° | 119.6° |
| C18 | C19 | C20 | 120.1° | 120.8° |
| C19 | C18 | H181 | 120.1° | 120.2° |
| C18 | C19 | H191 | 119.9° | 119.6° |
| C18 | C17 | C16 | 120.6° | 121.3° |
| C18 | C17 | C22 | 120.0° | 119.6° |
| C17 | C18 | H181 | 120.0° | 120.1° |
| C17 | C16 | C15 | 120.0° | 118.1° |
| C16 | C17 | C22 | 119.4° | 119.1° |
| C17 | C16 | H161 | 120.0° | 121.0° |
| C16 | C15 | N14 | 119.6° | 120.2° |
| C16 | C15 | C24 | 119.9° | 119.6° |
| C15 | C16 | H161 | 120.0° | 121.0° |
| S11 | N14 | C15 | 120.8° | 120.0° |
| N14 | S11 | O13 | 112.1° | 106.4° |
| N14 | S11 | O12 | 111.0° | 106.4° |
| S11 | N14 | H141 | 106.5° | 120.0° |
| N14 | C15 | C24 | 120.5° | 120.2° |
| C15 | N14 | H141 | 106.6° | 120.0° |
| O13 | S11 | O12 | 100.9° | 123.1° |
| C19 | C20 | C21 | 119.9° | 121.1° |
| C19 | C20 | H201 | 120.0° | 119.4° |
| C20 | C19 | H191 | 119.9° | 119.6° |
| C17 | C22 | C21 | 120.0° | 119.0° |
| C17 | C22 | N23 | 120.6° | 120.0° |
| C15 | C24 | N23 | 120.1° | 121.6° |
| C15 | C24 | H241 | 119.9° | 119.2° |
| C20 | C21 | C22 | 120.1° | 119.8° |
| C21 | C20 | H201 | 120.1° | 119.5° |
| C20 | C21 | H211 | 119.9° | 120.2° |
| C21 | C22 | N23 | 119.4° | 121.0° |
| C22 | C21 | H211 | 120.0° | 120.1° |
| C22 | N23 | C24 | 120.0° | 121.6° |
| N23 | C24 | H241 | 120.0° | 119.2° |
| H103 | C10 | H102 | 109.4° | 109.5° |
| H103 | C10 | H101 | 109.5° | 109.4° |
| H102 | C10 | H101 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C08 | C03 | H081 | 180.0° | 180.0° |
| C08 | C07 | C06 | H071 | 180.0° | 180.0° |
| C07 | C08 | C03 | O02 | 179.9° | 179.7° |
| C07 | C08 | C03 | C04 | 0.0° | 0.0° |
| C08 | C07 | C06 | O09 | 180.0° | 180.0° |
| C08 | C07 | C06 | C05 | 0.1° | 0.0° |
| C03 | C08 | C07 | C06 | 0.1° | 0.0° |
| C08 | C03 | O02 | C04 | 179.8° | 179.7° |
| C08 | C03 | O02 | C01 | 124.8° | 0.3° |
| C08 | C03 | C04 | C05 | 0.1° | 0.0° |
| C08 | C03 | C04 | H041 | 179.9° | 180.0° |
| C03 | C08 | C07 | H071 | 180.0° | 180.0° |
| C07 | C06 | O09 | C10 | 69.7° | 0.0° |
| C07 | C06 | O09 | C05 | 179.9° | 180.0° |
| C07 | C06 | C05 | C04 | 0.0° | 0.0° |
| C07 | C06 | C05 | S11 | 179.8° | 180.0° |
| C06 | C07 | C08 | H081 | 179.9° | 180.0° |
| C10 | O09 | C06 | C05 | 110.3° | 180.0° |
| O09 | C10 | H103 | H102 | 120.0° | 120.1° |
| O09 | C10 | H103 | H101 | 120.0° | 120.0° |
| O09 | C10 | H102 | H101 | 120.0° | 120.1° |
| O02 | C03 | C04 | C05 | 180.0° | 179.7° |
| C03 | O02 | C01 | H012 | 180.0° | 180.0° |
| C03 | O02 | C01 | H011 | 60.0° | 59.9° |
| C03 | O02 | C01 | H013 | 60.0° | 60.0° |
| O02 | C03 | C04 | H041 | 0.0° | 0.3° |
| O02 | C03 | C08 | H081 | 0.1° | 0.3° |
| C01 | O02 | C03 | C04 | 55.4° | 180.0° |
| O02 | C01 | H012 | H011 | 120.0° | 120.0° |
| O02 | C01 | H012 | H013 | 120.0° | 120.0° |
| O02 | C01 | H011 | H013 | 120.0° | 119.9° |
| C03 | C04 | C05 | C06 | 0.1° | 0.0° |
| C03 | C04 | C05 | H041 | 180.0° | 180.0° |
| C03 | C04 | C05 | S11 | 179.9° | 180.0° |
| C04 | C03 | C08 | H081 | 180.0° | 180.0° |
| O09 | C06 | C05 | C04 | 179.9° | 180.0° |
| O09 | C06 | C05 | S11 | 0.1° | 0.0° |
| C06 | O09 | C10 | H103 | 180.0° | 60.1° |
| C06 | O09 | C10 | H102 | 60.0° | 59.9° |
| C06 | O09 | C10 | H101 | 60.0° | 180.0° |
| O09 | C06 | C07 | H071 | 0.0° | 0.0° |
| C06 | C05 | C04 | S11 | 179.8° | 180.0° |
| C06 | C05 | S11 | N14 | 18.7° | 65.1° |
| C06 | C05 | S11 | O13 | 106.3° | 178.6° |
| C06 | C05 | S11 | O12 | 142.4° | 48.5° |
| C06 | C05 | C04 | H041 | 179.9° | 179.9° |
| C05 | C06 | C07 | H071 | 179.9° | 180.0° |
| C04 | C05 | S11 | N14 | 161.5° | 115.0° |
| C04 | C05 | S11 | O13 | 73.5° | 1.4° |
| C04 | C05 | S11 | O12 | 37.8° | 131.5° |
| C05 | S11 | N14 | O13 | 124.3° | 113.6° |
| C05 | S11 | N14 | O12 | 123.8° | 113.5° |
| C05 | S11 | N14 | C15 | 133.5° | 65.0° |
| C05 | S11 | O13 | O12 | 117.7° | 123.0° |
| S11 | C05 | C04 | H041 | 0.1° | 0.0° |
| C05 | S11 | N14 | H141 | 104.9° | 115.0° |
| C19 | C18 | C17 | H181 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 180.0° | 179.9° |
| C18 | C19 | C20 | H191 | 180.0° | 179.9° |
| C19 | C18 | C17 | C22 | 0.0° | 0.0° |
| C18 | C19 | C20 | C21 | 0.0° | 0.2° |
| C18 | C19 | C20 | H201 | 180.0° | 179.9° |
| C18 | C17 | C16 | C22 | 179.9° | 179.9° |
| C18 | C17 | C16 | C15 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.0° | 0.1° |
| C18 | C17 | C22 | C21 | 0.1° | 0.1° |
| C18 | C17 | C22 | N23 | 180.0° | 179.9° |
| C18 | C17 | C16 | H161 | 0.0° | 0.1° |
| C17 | C18 | C19 | H191 | 180.0° | 180.0° |
| C17 | C16 | C15 | H161 | 180.0° | 180.0° |
| C17 | C16 | C15 | N14 | 179.9° | 179.7° |
| C17 | C16 | C15 | C24 | 0.1° | 0.1° |
| C16 | C17 | C22 | C21 | 180.0° | 180.0° |
| C16 | C17 | C22 | N23 | 0.1° | 0.0° |
| C16 | C17 | C18 | H181 | 0.0° | 0.1° |
| C16 | C15 | N14 | S11 | 147.5° | 135.3° |
| C16 | C15 | N14 | C24 | 179.8° | 179.8° |
| C15 | C16 | C17 | C22 | 0.0° | 0.0° |
| C16 | C15 | C24 | N23 | 0.1° | 0.1° |
| C16 | C15 | C24 | H241 | 179.9° | 180.0° |
| C16 | C15 | N14 | H141 | 90.9° | 44.8° |
| S11 | N14 | C15 | H141 | 121.6° | 180.0° |
| N14 | S11 | O13 | O12 | 118.1° | 122.9° |
| S11 | N14 | C15 | C24 | 32.6° | 45.0° |
| C15 | N14 | S11 | O13 | 9.2° | 178.6° |
| C15 | N14 | S11 | O12 | 102.7° | 48.5° |
| N14 | C15 | C24 | N23 | 180.0° | 179.7° |
| N14 | C15 | C24 | H241 | 0.0° | 0.2° |
| N14 | C15 | C16 | H161 | 0.1° | 0.2° |
| O13 | S11 | N14 | H141 | 130.8° | 1.5° |
| O12 | S11 | N14 | H141 | 18.8° | 131.4° |
| C19 | C20 | C21 | H201 | 180.0° | 179.8° |
| C19 | C20 | C21 | C22 | 0.1° | 0.2° |
| C19 | C20 | C21 | H211 | 179.9° | 179.7° |
| C20 | C19 | C18 | H181 | 180.0° | 180.0° |
| C17 | C22 | C21 | C20 | 0.1° | 0.2° |
| C17 | C22 | C21 | N23 | 179.9° | 180.0° |
| C17 | C22 | N23 | C24 | 0.0° | 0.0° |
| C17 | C22 | C21 | H211 | 179.9° | 179.8° |
| C22 | C17 | C16 | H161 | 180.0° | 180.0° |
| C22 | C17 | C18 | H181 | 180.0° | 180.0° |
| C15 | C24 | N23 | C22 | 0.1° | 0.1° |
| C15 | C24 | N23 | H241 | 180.0° | 179.9° |
| C24 | C15 | C16 | H161 | 179.9° | 180.0° |
| C24 | C15 | N14 | H141 | 88.9° | 135.0° |
| C20 | C21 | C22 | H211 | 180.0° | 180.0° |
| C20 | C21 | C22 | N23 | 180.0° | 179.8° |
| C21 | C20 | C19 | H191 | 180.0° | 179.9° |
| C21 | C22 | N23 | C24 | 179.9° | 180.0° |
| C22 | C21 | C20 | H201 | 179.9° | 180.0° |
| N23 | C22 | C21 | H211 | 0.0° | 0.2° |
| C22 | N23 | C24 | H241 | 179.9° | 180.0° |
| H103 | C10 | H102 | H101 | 120.0° | 119.9° |
| H201 | C20 | C21 | H211 | 0.0° | 0.0° |
| H201 | C20 | C19 | H191 | 0.0° | 0.1° |
| H012 | C01 | H011 | H013 | 120.0° | 120.0° |
| H071 | C07 | C08 | H081 | 0.1° | 0.0° |
| H181 | C18 | C19 | H191 | 0.0° | 0.0° |
