A1JGN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | doub | 1.21Å | 1.21Å | |
| C04 | C03 | sing | 1.53Å | 1.14Å | |
| C05 | C03 | sing | 1.50Å | 1.61Å | |
| C06 | C05 | doub | 1.38Å | 1.42Å | Aromatic |
| C07 | C06 | sing | 1.39Å | 1.42Å | Aromatic |
| C08 | C07 | doub | 1.38Å | 1.44Å | Aromatic |
| N09 | C08 | sing | 1.32Å | 1.34Å | Aromatic |
| C10 | N09 | doub | 1.32Å | 1.37Å | Aromatic |
| N11 | C10 | sing | 1.39Å | 1.40Å | |
| C12 | N11 | sing | 1.34Å | 1.35Å | |
| O13 | C12 | doub | 1.21Å | 1.21Å | |
| C03 | C02 | sing | 1.51Å | 1.56Å | |
| N14 | C02 | sing | 1.35Å | 1.48Å | |
| C15 | N14 | sing | 1.40Å | 1.46Å | |
| C16 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.53Å | 1.54Å | |
| C20 | C19 | sing | 1.53Å | 1.54Å | |
| C18 | C17 | sing | 1.51Å | 1.53Å | |
| C21 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C12 | sing | 1.50Å | 1.79Å | |
| C05 | C10 | sing | 1.39Å | 1.43Å | Aromatic |
| C15 | C23 | sing | 1.39Å | 1.42Å | Aromatic |
| C18 | C20 | sing | 1.53Å | 1.51Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| N11 | H111 | sing | 0.97Å | 1.00Å | |
| N14 | H141 | sing | 0.97Å | 1.00Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 124.2° | 120.0° |
| O01 | C02 | N14 | 120.1° | 120.0° |
| C04 | C03 | C05 | 116.0° | 109.5° |
| C04 | C03 | C02 | 113.1° | 109.5° |
| C03 | C04 | C12 | 115.8° | 109.7° |
| C04 | C03 | H031 | 111.8° | 109.5° |
| C03 | C04 | H042 | 107.9° | 109.4° |
| C03 | C04 | H041 | 107.8° | 109.4° |
| C03 | C05 | C06 | 120.6° | 120.4° |
| C05 | C03 | C02 | 104.1° | 109.6° |
| C03 | C05 | C10 | 118.1° | 120.1° |
| C05 | C03 | H031 | 105.2° | 109.4° |
| C05 | C06 | C07 | 116.1° | 118.4° |
| C06 | C05 | C10 | 121.3° | 119.4° |
| C05 | C06 | H061 | 121.9° | 120.8° |
| C06 | C07 | C08 | 120.5° | 119.2° |
| C07 | C06 | H061 | 121.9° | 120.8° |
| C06 | C07 | H071 | 119.7° | 120.4° |
| C07 | C08 | N09 | 121.2° | 121.0° |
| C08 | C07 | H071 | 119.8° | 120.4° |
| C07 | C08 | H081 | 119.4° | 119.5° |
| C08 | N09 | C10 | 120.6° | 121.7° |
| N09 | C08 | H081 | 119.4° | 119.5° |
| N09 | C10 | N11 | 120.0° | 120.1° |
| N09 | C10 | C05 | 120.2° | 120.3° |
| C10 | N11 | C12 | 123.5° | 120.6° |
| N11 | C10 | C05 | 119.5° | 119.7° |
| C10 | N11 | H111 | 118.2° | 119.7° |
| N11 | C12 | O13 | 123.2° | 119.5° |
| N11 | C12 | C04 | 112.9° | 120.9° |
| C12 | N11 | H111 | 118.3° | 119.7° |
| O13 | C12 | C04 | 123.7° | 119.6° |
| C03 | C02 | N14 | 115.8° | 120.0° |
| C02 | C03 | H031 | 105.8° | 109.5° |
| C02 | N14 | C15 | 122.8° | 120.0° |
| C02 | N14 | H141 | 118.6° | 120.0° |
| N14 | C15 | C16 | 116.4° | 120.1° |
| N14 | C15 | C23 | 123.7° | 120.0° |
| C15 | N14 | H141 | 118.6° | 120.0° |
| C15 | C16 | C17 | 119.7° | 119.9° |
| C16 | C15 | C23 | 119.9° | 119.9° |
| C15 | C16 | H161 | 120.1° | 120.0° |
| C16 | C17 | C18 | 119.9° | 120.0° |
| C16 | C17 | C21 | 121.0° | 120.1° |
| C17 | C16 | H161 | 120.1° | 120.0° |
| C18 | C19 | C20 | 58.8° | 60.0° |
| C19 | C18 | C17 | 126.9° | 117.5° |
| C19 | C18 | C20 | 60.4° | 60.0° |
| C19 | C18 | H181 | 109.7° | 117.6° |
| C18 | C19 | H192 | 120.2° | 117.5° |
| C18 | C19 | H191 | 120.2° | 117.5° |
| C19 | C20 | C18 | 60.8° | 60.0° |
| C19 | C20 | H202 | 119.9° | 117.5° |
| C19 | C20 | H201 | 119.9° | 117.5° |
| C20 | C19 | H192 | 120.2° | 117.5° |
| C20 | C19 | H191 | 120.2° | 117.5° |
| C18 | C17 | C21 | 119.1° | 120.0° |
| C17 | C18 | C20 | 131.0° | 117.5° |
| C17 | C18 | H181 | 110.0° | 115.5° |
| C17 | C21 | C22 | 118.9° | 120.1° |
| C17 | C21 | H211 | 120.5° | 119.9° |
| C21 | C22 | C23 | 121.0° | 120.1° |
| C22 | C21 | H211 | 120.5° | 119.9° |
| C21 | C22 | H221 | 119.5° | 119.9° |
| C22 | C23 | C15 | 119.4° | 119.9° |
| C23 | C22 | H221 | 119.5° | 120.0° |
| C22 | C23 | H231 | 120.3° | 120.0° |
| C12 | C04 | H042 | 107.9° | 109.5° |
| C12 | C04 | H041 | 107.9° | 109.5° |
| C15 | C23 | H231 | 120.3° | 120.1° |
| C18 | C20 | H202 | 119.9° | 117.5° |
| C18 | C20 | H201 | 119.8° | 117.5° |
| C20 | C18 | H181 | 110.1° | 117.5° |
| H202 | C20 | H201 | 109.5° | 115.5° |
| H042 | C04 | H041 | 109.5° | 109.4° |
| H192 | C19 | H191 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | C04 | 64.5° | 120.0° |
| O01 | C02 | C03 | C05 | 62.2° | 0.0° |
| O01 | C02 | C03 | N14 | 178.5° | 180.0° |
| O01 | C02 | N14 | C15 | 3.3° | 4.6° |
| O01 | C02 | C03 | H031 | 172.8° | 120.0° |
| O01 | C02 | N14 | H141 | 176.7° | 175.4° |
| C04 | C03 | C05 | C02 | 124.9° | 120.1° |
| C04 | C03 | C05 | H031 | 124.1° | 119.9° |
| C04 | C03 | C05 | C06 | 150.0° | 146.3° |
| C03 | C04 | C12 | N11 | 33.0° | 35.2° |
| C03 | C04 | C12 | O13 | 141.8° | 144.9° |
| C04 | C03 | C02 | H031 | 122.7° | 120.0° |
| C04 | C03 | C02 | N14 | 116.9° | 60.0° |
| C03 | C04 | C12 | H042 | 120.9° | 120.1° |
| C03 | C04 | C12 | H041 | 120.9° | 120.1° |
| C04 | C03 | C05 | C10 | 29.9° | 33.7° |
| C03 | C04 | H042 | H041 | 117.1° | 119.8° |
| C03 | C05 | C06 | C10 | 179.9° | 180.0° |
| C03 | C05 | C06 | C07 | 179.8° | 180.0° |
| C03 | C05 | C10 | N09 | 177.5° | 180.0° |
| C03 | C05 | C10 | N11 | 2.6° | 0.3° |
| C05 | C03 | C02 | H031 | 110.6° | 120.0° |
| C05 | C03 | C02 | N14 | 116.4° | 180.0° |
| C05 | C03 | C04 | C12 | 43.8° | 48.3° |
| C05 | C03 | C04 | H042 | 164.7° | 168.4° |
| C05 | C03 | C04 | H041 | 77.1° | 71.8° |
| C03 | C05 | C06 | H061 | 0.2° | 0.0° |
| C05 | C06 | C07 | H061 | 180.0° | 179.9° |
| C05 | C06 | C07 | C08 | 2.3° | 0.0° |
| C06 | C05 | C10 | N09 | 2.6° | 0.0° |
| C06 | C05 | C10 | N11 | 177.5° | 179.7° |
| C06 | C05 | C03 | C02 | 85.1° | 93.6° |
| C06 | C05 | C03 | H031 | 25.9° | 26.4° |
| C05 | C06 | C07 | H071 | 177.8° | 180.0° |
| C06 | C07 | C08 | H071 | 180.0° | 180.0° |
| C06 | C07 | C08 | N09 | 2.7° | 0.0° |
| C07 | C06 | C05 | C10 | 0.3° | 0.0° |
| C06 | C07 | C08 | H081 | 177.3° | 180.0° |
| C07 | C08 | N09 | H081 | 180.0° | 179.9° |
| C07 | C08 | N09 | C10 | 0.4° | 0.1° |
| C08 | C07 | C06 | H061 | 177.7° | 180.0° |
| C08 | N09 | C10 | N11 | 177.1° | 179.8° |
| C08 | N09 | C10 | C05 | 2.2° | 0.0° |
| N09 | C08 | C07 | H071 | 177.3° | 180.0° |
| N09 | C10 | N11 | C05 | 174.9° | 179.7° |
| N09 | C10 | N11 | C12 | 171.9° | 161.6° |
| C10 | N09 | C08 | H081 | 179.6° | 180.0° |
| N09 | C10 | N11 | H111 | 8.1° | 18.4° |
| C10 | N11 | C12 | H111 | 180.0° | 179.9° |
| C10 | N11 | C12 | O13 | 174.2° | 179.3° |
| C10 | N11 | C12 | C04 | 0.6° | 0.8° |
| N11 | C12 | O13 | C04 | 174.3° | 179.9° |
| C12 | N11 | C10 | C05 | 13.2° | 18.7° |
| N11 | C12 | C04 | H042 | 153.9° | 155.2° |
| N11 | C12 | C04 | H041 | 87.9° | 84.9° |
| O13 | C12 | C04 | H042 | 20.9° | 24.9° |
| O13 | C12 | C04 | H041 | 97.3° | 95.0° |
| O13 | C12 | N11 | H111 | 5.8° | 0.8° |
| C03 | C02 | N14 | C15 | 178.1° | 175.4° |
| C02 | C03 | C04 | C12 | 76.3° | 71.8° |
| C02 | C03 | C05 | C10 | 95.0° | 86.4° |
| C02 | C03 | C04 | H042 | 44.6° | 48.3° |
| C02 | C03 | C04 | H041 | 162.8° | 168.1° |
| C03 | C02 | N14 | H141 | 1.9° | 4.6° |
| C02 | N14 | C15 | H141 | 180.0° | 180.0° |
| C02 | N14 | C15 | C16 | 142.3° | 145.2° |
| C02 | N14 | C15 | C23 | 35.6° | 35.1° |
| N14 | C02 | C03 | H031 | 5.8° | 60.0° |
| N14 | C15 | C16 | C23 | 178.0° | 179.7° |
| N14 | C15 | C16 | C17 | 178.7° | 180.0° |
| N14 | C15 | C23 | C22 | 178.5° | 180.0° |
| N14 | C15 | C16 | H161 | 1.3° | 0.1° |
| N14 | C15 | C23 | H231 | 1.5° | 0.0° |
| C15 | C16 | C17 | H161 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 179.9° | 179.9° |
| C15 | C16 | C17 | C21 | 2.0° | 0.0° |
| C16 | C15 | C23 | C22 | 0.6° | 0.3° |
| C16 | C15 | N14 | H141 | 37.6° | 34.8° |
| C16 | C15 | C23 | H231 | 179.4° | 179.7° |
| C16 | C17 | C18 | C19 | 154.7° | 171.4° |
| C16 | C17 | C18 | C21 | 178.1° | 180.0° |
| C16 | C17 | C21 | C22 | 3.2° | 0.2° |
| C17 | C16 | C15 | C23 | 0.7° | 0.3° |
| C16 | C17 | C18 | C20 | 124.8° | 120.0° |
| C16 | C17 | C21 | H211 | 176.7° | 180.0° |
| C16 | C17 | C18 | H181 | 18.5° | 25.6° |
| C18 | C19 | C20 | H192 | 109.1° | 107.5° |
| C18 | C19 | C20 | H191 | 109.1° | 107.4° |
| C19 | C18 | C17 | C20 | 80.5° | 68.6° |
| C19 | C18 | C17 | H181 | 136.2° | 145.8° |
| C19 | C18 | C17 | C21 | 27.2° | 8.6° |
| C19 | C18 | C20 | H181 | 101.8° | 107.6° |
| C18 | C19 | C20 | H202 | 109.7° | 107.5° |
| C18 | C19 | C20 | H201 | 109.7° | 107.6° |
| C18 | C19 | H192 | H191 | 145.4° | 145.6° |
| C19 | C20 | H202 | H201 | 144.3° | 145.6° |
| C20 | C19 | H192 | H191 | 145.4° | 145.7° |
| C18 | C17 | C21 | C22 | 178.7° | 179.8° |
| C17 | C18 | C20 | H181 | 143.2° | 144.9° |
| C17 | C18 | C20 | H202 | 5.2° | 145.0° |
| C17 | C18 | C20 | H201 | 135.3° | 0.1° |
| C18 | C17 | C21 | H211 | 1.3° | 0.0° |
| C18 | C17 | C16 | H161 | 0.1° | 0.0° |
| C17 | C18 | C19 | H192 | 12.0° | 145.0° |
| C17 | C18 | C19 | H191 | 129.7° | 0.0° |
| C17 | C21 | C22 | H211 | 180.0° | 179.8° |
| C17 | C21 | C22 | C23 | 3.2° | 0.2° |
| C21 | C17 | C18 | C20 | 53.3° | 60.0° |
| C17 | C21 | C22 | H221 | 176.9° | 180.0° |
| C21 | C17 | C16 | H161 | 178.0° | 179.9° |
| C21 | C17 | C18 | H181 | 163.4° | 154.4° |
| C21 | C22 | C23 | H221 | 180.0° | 179.8° |
| C21 | C22 | C23 | C15 | 1.9° | 0.1° |
| C21 | C22 | C23 | H231 | 178.1° | 179.9° |
| C22 | C23 | C15 | H231 | 180.0° | 180.0° |
| C23 | C22 | C21 | H211 | 176.8° | 180.0° |
| C12 | C04 | C03 | H031 | 164.4° | 168.2° |
| C12 | C04 | H042 | H041 | 117.1° | 120.0° |
| C04 | C12 | N11 | H111 | 179.4° | 179.1° |
| C10 | C05 | C03 | H031 | 154.0° | 153.6° |
| C10 | C05 | C06 | H061 | 179.7° | 180.0° |
| C05 | C10 | N11 | H111 | 166.8° | 161.4° |
| C15 | C23 | C22 | H221 | 178.1° | 179.8° |
| C23 | C15 | N14 | H141 | 144.4° | 144.9° |
| C23 | C15 | C16 | H161 | 179.3° | 179.8° |
| C18 | C20 | H202 | H201 | 144.2° | 145.8° |
| H202 | C20 | C18 | H181 | 148.5° | 0.1° |
| H202 | C20 | C19 | H192 | 0.6° | 0.1° |
| H202 | C20 | C19 | H191 | 141.2° | 145.0° |
| H201 | C20 | C18 | H181 | 7.9° | 145.0° |
| H201 | C20 | C19 | H192 | 141.2° | 145.0° |
| H201 | C20 | C19 | H191 | 0.6° | 0.1° |
| H211 | C21 | C22 | H221 | 3.2° | 0.2° |
| H221 | C22 | C23 | H231 | 1.9° | 0.2° |
| H031 | C03 | C04 | H042 | 74.7° | 71.7° |
| H031 | C03 | C04 | H041 | 43.5° | 48.1° |
| H061 | C06 | C07 | H071 | 2.3° | 0.1° |
| H071 | C07 | C08 | H081 | 2.7° | 0.0° |
| H181 | C18 | C19 | H192 | 148.3° | 0.0° |
| H181 | C18 | C19 | H191 | 6.6° | 145.0° |
