A1IRQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | doub | 1.21Å | 1.17Å | |
| C04 | N03 | sing | 1.47Å | 1.50Å | |
| C05 | C04 | sing | 1.51Å | 1.54Å | |
| C07 | N06 | sing | 1.47Å | 1.58Å | |
| O09 | C08 | doub | 1.21Å | 1.23Å | |
| O10 | C08 | sing | 1.34Å | 1.29Å | |
| C08 | C07 | sing | 1.51Å | 1.54Å | |
| C11 | C07 | sing | 1.55Å | 1.33Å | |
| C12 | C11 | sing | 1.55Å | 1.55Å | |
| C13 | C12 | sing | 1.54Å | 1.55Å | |
| C14 | C13 | sing | 1.51Å | 1.55Å | |
| C15 | C14 | doub | 1.38Å | 1.42Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| O17 | C16 | sing | 1.36Å | 1.46Å | |
| C18 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
| N06 | C05 | sing | 1.35Å | 1.50Å | |
| O21 | C05 | doub | 1.21Å | 1.18Å | |
| N03 | C02 | sing | 1.35Å | 1.47Å | |
| C22 | C02 | sing | 1.51Å | 1.54Å | |
| S23 | C22 | sing | 1.81Å | 1.81Å | |
| C24 | C22 | sing | 1.53Å | 1.51Å | |
| C25 | C24 | sing | 1.51Å | 1.59Å | |
| C26 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C28 | C27 | doub | 1.39Å | 1.37Å | Aromatic |
| O29 | C28 | sing | 1.36Å | 1.40Å | |
| C30 | C28 | sing | 1.39Å | 1.40Å | Aromatic |
| C31 | C30 | doub | 1.38Å | 1.38Å | Aromatic |
| N06 | C13 | sing | 1.47Å | 1.32Å | |
| C14 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | C31 | sing | 1.38Å | 1.37Å | Aromatic |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| C30 | H301 | sing | 1.08Å | 1.08Å | |
| C31 | H311 | sing | 1.08Å | 1.08Å | |
| N03 | H031 | sing | 0.97Å | 1.00Å | |
| O10 | H1 | sing | 0.97Å | 0.95Å | |
| O17 | H171 | sing | 0.97Å | 0.95Å | |
| O29 | H291 | sing | 0.97Å | 0.95Å | |
| S23 | H231 | sing | 1.34Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | N03 | 120.1° | 120.0° |
| O01 | C02 | C22 | 119.2° | 120.0° |
| N03 | C04 | C05 | 115.9° | 109.5° |
| C04 | N03 | C02 | 115.5° | 120.0° |
| N03 | C04 | H042 | 107.9° | 109.4° |
| N03 | C04 | H041 | 107.8° | 109.5° |
| C04 | N03 | H031 | 122.2° | 120.0° |
| C04 | C05 | N06 | 121.1° | 120.0° |
| C04 | C05 | O21 | 120.3° | 120.0° |
| C05 | C04 | H042 | 107.8° | 109.4° |
| C05 | C04 | H041 | 107.8° | 109.5° |
| N06 | C07 | C08 | 107.7° | 110.3° |
| N06 | C07 | C11 | 105.5° | 104.8° |
| C07 | N06 | C05 | 123.2° | 125.7° |
| C07 | N06 | C13 | 108.8° | 108.7° |
| N06 | C07 | H071 | 109.4° | 110.3° |
| O09 | C08 | O10 | 118.7° | 120.0° |
| O09 | C08 | C07 | 120.2° | 120.0° |
| O10 | C08 | C07 | 121.1° | 120.0° |
| C08 | O10 | H1 | 109.5° | 117.0° |
| C08 | C07 | C11 | 110.9° | 110.4° |
| C08 | C07 | H071 | 109.9° | 110.4° |
| C07 | C11 | C12 | 103.3° | 101.6° |
| C07 | C11 | H112 | 111.0° | 111.0° |
| C07 | C11 | H111 | 111.0° | 111.0° |
| C11 | C07 | H071 | 113.2° | 110.4° |
| C11 | C12 | C13 | 102.9° | 103.0° |
| C12 | C11 | H112 | 111.0° | 111.0° |
| C12 | C11 | H111 | 111.0° | 111.1° |
| C11 | C12 | H121 | 111.1° | 110.7° |
| C11 | C12 | H122 | 111.1° | 110.7° |
| C12 | C13 | C14 | 107.3° | 109.9° |
| C12 | C13 | N06 | 106.3° | 107.3° |
| C13 | C12 | H121 | 111.1° | 110.7° |
| C13 | C12 | H122 | 111.1° | 110.9° |
| C12 | C13 | H131 | 108.9° | 109.9° |
| C13 | C14 | C15 | 118.3° | 119.9° |
| C14 | C13 | N06 | 113.1° | 110.0° |
| C13 | C14 | C20 | 121.3° | 120.0° |
| C14 | C13 | H131 | 108.9° | 109.9° |
| C14 | C15 | C16 | 119.8° | 119.9° |
| C15 | C14 | C20 | 120.4° | 120.1° |
| C14 | C15 | H151 | 120.1° | 120.1° |
| C15 | C16 | O17 | 119.4° | 120.1° |
| C15 | C16 | C18 | 120.2° | 119.8° |
| C16 | C15 | H151 | 120.1° | 120.0° |
| O17 | C16 | C18 | 120.4° | 120.1° |
| C16 | O17 | H171 | 109.5° | 114.0° |
| C16 | C18 | C19 | 120.1° | 120.0° |
| C16 | C18 | H181 | 119.9° | 120.0° |
| C18 | C19 | C20 | 120.1° | 120.0° |
| C19 | C18 | H181 | 120.0° | 120.0° |
| C18 | C19 | H191 | 119.9° | 119.9° |
| C19 | C20 | C14 | 119.5° | 120.1° |
| C20 | C19 | H191 | 119.9° | 120.0° |
| C19 | C20 | H201 | 120.3° | 119.9° |
| N06 | C05 | O21 | 118.6° | 120.0° |
| C05 | N06 | C13 | 128.0° | 125.6° |
| N03 | C02 | C22 | 120.6° | 120.0° |
| C02 | N03 | H031 | 122.3° | 120.0° |
| C02 | C22 | S23 | 101.2° | 109.5° |
| C02 | C22 | C24 | 109.7° | 109.5° |
| C02 | C22 | H221 | 112.1° | 109.5° |
| S23 | C22 | C24 | 112.0° | 109.5° |
| S23 | C22 | H221 | 108.7° | 109.5° |
| C22 | S23 | H231 | 102.0° | 103.0° |
| C22 | C24 | C25 | 114.3° | 109.5° |
| C24 | C22 | H221 | 112.6° | 109.4° |
| C22 | C24 | H242 | 108.2° | 109.4° |
| C22 | C24 | H241 | 108.3° | 109.4° |
| C24 | C25 | C26 | 118.9° | 119.9° |
| C24 | C25 | C31 | 121.0° | 119.9° |
| C25 | C24 | H242 | 108.2° | 109.5° |
| C25 | C24 | H241 | 108.3° | 109.5° |
| C25 | C26 | C27 | 120.0° | 120.1° |
| C26 | C25 | C31 | 120.1° | 120.1° |
| C25 | C26 | H261 | 120.0° | 120.0° |
| C26 | C27 | C28 | 120.0° | 119.9° |
| C27 | C26 | H261 | 120.0° | 120.0° |
| C26 | C27 | H271 | 120.0° | 120.0° |
| C27 | C28 | O29 | 119.7° | 120.1° |
| C27 | C28 | C30 | 120.0° | 119.9° |
| C28 | C27 | H271 | 120.0° | 120.1° |
| O29 | C28 | C30 | 120.4° | 120.0° |
| C28 | O29 | H291 | 109.5° | 114.0° |
| C28 | C30 | C31 | 120.1° | 119.9° |
| C28 | C30 | H301 | 119.9° | 120.0° |
| C30 | C31 | C25 | 119.9° | 120.0° |
| C31 | C30 | H301 | 119.9° | 120.1° |
| C30 | C31 | H311 | 120.0° | 119.9° |
| N06 | C13 | H131 | 112.2° | 109.9° |
| C14 | C20 | H201 | 120.3° | 120.0° |
| C25 | C31 | H311 | 120.1° | 120.0° |
| H112 | C11 | H111 | 109.4° | 110.9° |
| H121 | C12 | H122 | 109.5° | 110.6° |
| H042 | C04 | H041 | 109.5° | 109.5° |
| H242 | C24 | H241 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | N03 | C04 | 2.4° | 0.0° |
| O01 | C02 | N03 | C22 | 176.7° | 180.0° |
| O01 | C02 | C22 | S23 | 96.8° | 85.0° |
| O01 | C02 | C22 | C24 | 21.6° | 35.0° |
| O01 | C02 | C22 | H221 | 147.4° | 154.9° |
| O01 | C02 | N03 | H031 | 177.6° | 180.0° |
| N03 | C04 | C05 | H042 | 121.0° | 119.9° |
| N03 | C04 | C05 | H041 | 120.9° | 120.0° |
| N03 | C04 | C05 | N06 | 152.6° | 180.0° |
| N03 | C04 | C05 | O21 | 28.1° | 0.0° |
| C04 | N03 | C02 | H031 | 180.0° | 179.9° |
| C04 | N03 | C02 | C22 | 179.0° | 180.0° |
| N03 | C04 | H042 | H041 | 117.1° | 120.0° |
| C04 | C05 | N06 | C07 | 177.9° | 0.1° |
| C04 | C05 | N06 | O21 | 179.3° | 180.0° |
| C05 | C04 | N03 | C02 | 61.8° | 180.0° |
| C04 | C05 | N06 | C13 | 0.9° | 180.0° |
| C05 | C04 | H042 | H041 | 117.0° | 120.0° |
| C05 | C04 | N03 | H031 | 118.2° | 0.1° |
| N06 | C07 | C08 | O09 | 152.9° | 25.9° |
| N06 | C07 | C08 | O10 | 27.9° | 154.2° |
| N06 | C07 | C08 | C11 | 115.0° | 115.4° |
| N06 | C07 | C08 | H071 | 119.2° | 122.2° |
| N06 | C07 | C11 | H071 | 119.6° | 118.9° |
| N06 | C07 | C11 | C12 | 35.0° | 37.0° |
| C07 | N06 | C13 | C12 | 0.3° | 1.1° |
| C07 | N06 | C13 | C14 | 117.8° | 118.5° |
| C07 | N06 | C05 | C13 | 178.9° | 179.9° |
| C07 | N06 | C05 | O21 | 1.4° | 179.9° |
| N06 | C07 | C11 | H112 | 84.0° | 81.1° |
| N06 | C07 | C11 | H111 | 154.0° | 155.1° |
| C07 | N06 | C13 | H131 | 118.6° | 120.5° |
| O09 | C08 | O10 | C07 | 179.2° | 180.0° |
| O09 | C08 | C07 | C11 | 92.1° | 89.5° |
| O09 | C08 | C07 | H071 | 33.7° | 148.1° |
| O09 | C08 | O10 | H1 | 0.0° | 0.0° |
| O10 | C08 | C07 | C11 | 87.1° | 90.4° |
| O10 | C08 | C07 | H071 | 147.0° | 31.9° |
| C08 | C07 | C11 | H071 | 124.0° | 122.3° |
| C08 | C07 | C11 | C12 | 151.3° | 81.8° |
| C08 | C07 | N06 | C05 | 36.6° | 85.3° |
| C08 | C07 | N06 | C13 | 142.5° | 94.7° |
| C08 | C07 | C11 | H112 | 32.3° | 160.1° |
| C08 | C07 | C11 | H111 | 89.6° | 36.3° |
| C07 | C08 | O10 | H1 | 179.3° | 180.0° |
| C07 | C11 | C12 | H112 | 119.0° | 118.0° |
| C07 | C11 | C12 | H111 | 119.0° | 118.1° |
| C07 | C11 | C12 | C13 | 35.0° | 35.5° |
| C11 | C07 | N06 | C05 | 155.0° | 155.8° |
| C11 | C07 | N06 | C13 | 24.0° | 24.1° |
| C07 | C11 | H112 | H111 | 122.9° | 123.9° |
| C07 | C11 | C12 | H121 | 153.9° | 82.9° |
| C07 | C11 | C12 | H122 | 84.0° | 154.0° |
| C11 | C12 | C13 | H121 | 118.9° | 118.3° |
| C11 | C12 | C13 | H122 | 118.9° | 118.5° |
| C11 | C12 | C13 | C14 | 101.5° | 141.8° |
| C11 | C12 | C13 | N06 | 19.8° | 22.2° |
| C12 | C11 | H112 | H111 | 122.9° | 123.9° |
| C11 | C12 | H121 | H122 | 123.1° | 123.1° |
| C11 | C12 | C13 | H131 | 140.9° | 97.2° |
| C12 | C11 | C07 | H071 | 84.7° | 155.8° |
| C12 | C13 | C14 | N06 | 116.9° | 117.9° |
| C12 | C13 | C14 | H131 | 117.7° | 121.1° |
| C12 | C13 | C14 | C15 | 76.0° | 104.7° |
| C12 | C13 | N06 | C05 | 178.7° | 178.9° |
| C12 | C13 | N06 | H131 | 118.9° | 119.4° |
| C12 | C13 | C14 | C20 | 103.3° | 75.1° |
| C13 | C12 | C11 | H112 | 84.0° | 82.6° |
| C13 | C12 | C11 | H111 | 154.0° | 153.6° |
| C13 | C12 | H121 | H122 | 123.1° | 123.3° |
| C13 | C14 | C15 | C20 | 179.3° | 179.7° |
| C13 | C14 | C15 | C16 | 179.9° | 179.7° |
| C13 | C14 | C20 | C19 | 180.0° | 179.7° |
| C14 | C13 | N06 | C05 | 61.2° | 61.6° |
| C14 | C13 | N06 | H131 | 123.6° | 121.1° |
| C14 | C13 | C12 | H121 | 17.4° | 23.4° |
| C14 | C13 | C12 | H122 | 139.6° | 99.8° |
| C13 | C14 | C15 | H151 | 0.0° | 0.0° |
| C13 | C14 | C20 | H201 | 0.0° | 0.3° |
| C14 | C15 | C16 | H151 | 180.0° | 179.8° |
| C14 | C15 | C16 | O17 | 179.9° | 180.0° |
| C14 | C15 | C16 | C18 | 0.4° | 0.1° |
| C15 | C14 | C20 | C19 | 0.7° | 0.0° |
| C15 | C14 | C13 | N06 | 167.1° | 13.2° |
| C15 | C14 | C13 | H131 | 41.7° | 134.3° |
| C15 | C14 | C20 | H201 | 179.2° | 179.9° |
| C15 | C16 | O17 | C18 | 179.6° | 179.9° |
| C15 | C16 | C18 | C19 | 0.2° | 0.1° |
| C16 | C15 | C14 | C20 | 0.6° | 0.0° |
| C15 | C16 | C18 | H181 | 179.8° | 180.0° |
| C15 | C16 | O17 | H171 | 180.0° | 90.0° |
| O17 | C16 | C18 | C19 | 179.7° | 180.0° |
| O17 | C16 | C15 | H151 | 0.1° | 0.2° |
| O17 | C16 | C18 | H181 | 0.3° | 0.1° |
| C16 | C18 | C19 | H181 | 180.0° | 180.0° |
| C16 | C18 | C19 | C20 | 0.2° | 0.0° |
| C18 | C16 | C15 | H151 | 179.6° | 179.7° |
| C16 | C18 | C19 | H191 | 179.7° | 179.9° |
| C18 | C16 | O17 | H171 | 0.4° | 89.9° |
| C18 | C19 | C20 | H191 | 180.0° | 179.9° |
| C18 | C19 | C20 | C14 | 0.5° | 0.0° |
| C18 | C19 | C20 | H201 | 179.4° | 179.9° |
| C19 | C20 | C14 | H201 | 180.0° | 180.0° |
| C20 | C19 | C18 | H181 | 179.7° | 180.0° |
| C05 | N06 | C13 | H131 | 62.4° | 59.4° |
| N06 | C05 | C04 | H042 | 31.7° | 60.1° |
| N06 | C05 | C04 | H041 | 86.5° | 60.0° |
| C05 | N06 | C07 | H071 | 82.9° | 36.9° |
| O21 | C05 | N06 | C13 | 179.7° | 0.0° |
| O21 | C05 | C04 | H042 | 149.0° | 120.0° |
| O21 | C05 | C04 | H041 | 92.8° | 120.0° |
| N03 | C02 | C22 | S23 | 79.9° | 95.0° |
| N03 | C02 | C22 | C24 | 161.7° | 145.0° |
| N03 | C02 | C22 | H221 | 35.9° | 25.0° |
| C02 | N03 | C04 | H042 | 59.2° | 60.1° |
| C02 | N03 | C04 | H041 | 177.3° | 60.0° |
| C02 | C22 | S23 | C24 | 116.7° | 120.0° |
| C02 | C22 | S23 | H221 | 118.2° | 120.1° |
| C02 | C22 | C24 | H221 | 125.6° | 120.0° |
| C02 | C22 | C24 | C25 | 144.9° | 175.0° |
| C02 | C22 | C24 | H242 | 94.4° | 65.0° |
| C02 | C22 | C24 | H241 | 24.1° | 55.0° |
| C22 | C02 | N03 | H031 | 1.0° | 0.0° |
| C02 | C22 | S23 | H231 | 180.0° | 60.0° |
| S23 | C22 | C24 | H221 | 122.9° | 120.0° |
| S23 | C22 | C24 | C25 | 103.6° | 65.0° |
| S23 | C22 | C24 | H242 | 17.1° | 55.0° |
| S23 | C22 | C24 | H241 | 135.7° | 175.0° |
| C22 | C24 | C25 | H242 | 120.7° | 120.0° |
| C22 | C24 | C25 | H241 | 120.7° | 120.0° |
| C22 | C24 | C25 | C26 | 138.5° | 89.7° |
| C22 | C24 | C25 | C31 | 42.3° | 90.0° |
| C22 | C24 | H242 | H241 | 117.8° | 120.0° |
| C24 | C22 | S23 | H231 | 63.3° | 60.0° |
| C24 | C25 | C26 | C31 | 179.2° | 179.7° |
| C24 | C25 | C26 | C27 | 179.6° | 180.0° |
| C24 | C25 | C31 | C30 | 179.8° | 179.8° |
| C25 | C24 | C22 | H221 | 19.3° | 55.0° |
| C25 | C24 | H242 | H241 | 117.8° | 120.0° |
| C24 | C25 | C26 | H261 | 0.4° | 0.1° |
| C24 | C25 | C31 | H311 | 0.2° | 0.0° |
| C25 | C26 | C27 | H261 | 180.0° | 179.9° |
| C25 | C26 | C27 | C28 | 0.1° | 0.1° |
| C26 | C25 | C31 | C30 | 0.7° | 0.6° |
| C26 | C25 | C24 | H242 | 17.8° | 150.3° |
| C26 | C25 | C24 | H241 | 100.8° | 30.3° |
| C25 | C26 | C27 | H271 | 179.8° | 180.0° |
| C26 | C25 | C31 | H311 | 179.3° | 179.7° |
| C26 | C27 | C28 | H271 | 180.0° | 179.9° |
| C26 | C27 | C28 | O29 | 179.9° | 180.0° |
| C26 | C27 | C28 | C30 | 0.1° | 0.0° |
| C27 | C26 | C25 | C31 | 0.5° | 0.3° |
| C27 | C28 | O29 | C30 | 179.9° | 180.0° |
| C27 | C28 | C30 | C31 | 0.3° | 0.3° |
| C28 | C27 | C26 | H261 | 179.9° | 180.0° |
| C27 | C28 | C30 | H301 | 179.7° | 179.9° |
| C27 | C28 | O29 | H291 | 180.0° | 89.9° |
| O29 | C28 | C30 | C31 | 179.8° | 179.8° |
| O29 | C28 | C27 | H271 | 0.0° | 0.1° |
| O29 | C28 | C30 | H301 | 0.2° | 0.0° |
| C28 | C30 | C31 | H301 | 180.0° | 179.8° |
| C28 | C30 | C31 | C25 | 0.6° | 0.5° |
| C30 | C28 | C27 | H271 | 179.9° | 180.0° |
| C28 | C30 | C31 | H311 | 179.4° | 179.8° |
| C30 | C28 | O29 | H291 | 0.1° | 90.1° |
| C30 | C31 | C25 | H311 | 180.0° | 179.7° |
| N06 | C13 | C14 | C20 | 13.6° | 167.1° |
| N06 | C13 | C12 | H121 | 138.7° | 96.2° |
| N06 | C13 | C12 | H122 | 99.1° | 140.6° |
| C13 | N06 | C07 | H071 | 98.1° | 143.0° |
| C20 | C14 | C13 | H131 | 139.0° | 46.0° |
| C20 | C14 | C15 | H151 | 179.3° | 179.7° |
| C14 | C20 | C19 | H191 | 179.5° | 180.0° |
| C31 | C25 | C24 | H242 | 163.0° | 30.0° |
| C31 | C25 | C24 | H241 | 78.4° | 150.0° |
| C31 | C25 | C26 | H261 | 179.6° | 179.8° |
| C25 | C31 | C30 | H301 | 179.4° | 179.7° |
| H112 | C11 | C12 | H121 | 34.9° | 159.0° |
| H112 | C11 | C12 | H122 | 157.0° | 36.0° |
| H112 | C11 | C07 | H071 | 156.3° | 37.8° |
| H111 | C11 | C12 | H121 | 87.1° | 35.2° |
| H111 | C11 | C12 | H122 | 35.1° | 87.8° |
| H111 | C11 | C07 | H071 | 34.4° | 86.0° |
| H121 | C12 | C13 | H131 | 100.2° | 144.4° |
| H122 | C12 | C13 | H131 | 21.9° | 21.3° |
| H181 | C18 | C19 | H191 | 0.3° | 0.0° |
| H191 | C19 | C20 | H201 | 0.6° | 0.0° |
| H221 | C22 | C24 | H242 | 140.0° | 175.0° |
| H221 | C22 | C24 | H241 | 101.4° | 65.0° |
| H221 | C22 | S23 | H231 | 61.8° | 179.9° |
| H042 | C04 | N03 | H031 | 120.8° | 120.0° |
| H041 | C04 | N03 | H031 | 2.7° | 120.0° |
| H261 | C26 | C27 | H271 | 0.1° | 0.1° |
| H301 | C30 | C31 | H311 | 0.6° | 0.0° |
