A1L83
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | doub | 1.22Å | 1.18Å | |
| C04 | N03 | sing | 1.47Å | 1.45Å | |
| C05 | C04 | sing | 1.54Å | 1.49Å | |
| C06 | C05 | sing | 1.51Å | 1.52Å | |
| C07 | C06 | doub | 1.39Å | 1.42Å | Aromatic |
| C08 | C07 | sing | 1.40Å | 1.41Å | Aromatic |
| C09 | C08 | doub | 1.38Å | 1.40Å | Aromatic |
| CL10 | C09 | sing | 1.74Å | 1.78Å | |
| C11 | C09 | sing | 1.38Å | 1.42Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C11 | sing | 1.51Å | 1.53Å | |
| N03 | C02 | sing | 1.35Å | 1.49Å | |
| N14 | C02 | sing | 1.35Å | 1.47Å | |
| C15 | N14 | sing | 1.40Å | 1.49Å | |
| C16 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | N19 | doub | 1.32Å | 1.33Å | Aromatic |
| N19 | C18 | sing | 1.32Å | 1.32Å | Aromatic |
| O21 | C18 | sing | 1.36Å | 1.43Å | |
| C22 | O21 | sing | 1.36Å | 1.41Å | |
| C23 | C22 | doub | 1.39Å | 1.38Å | Aromatic |
| C24 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| N26 | C25 | sing | 1.32Å | 1.33Å | Aromatic |
| C27 | N26 | doub | 1.32Å | 1.32Å | Aromatic |
| C28 | C27 | sing | 1.51Å | 1.53Å | |
| N03 | C07 | sing | 1.40Å | 1.50Å | |
| C06 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | C27 | sing | 1.39Å | 1.39Å | Aromatic |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H133 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C28 | H283 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| N14 | H141 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | N03 | 117.7° | 120.0° |
| O01 | C02 | N14 | 118.9° | 120.0° |
| N03 | C04 | C05 | 106.7° | 105.2° |
| C04 | N03 | C02 | 123.1° | 125.0° |
| C04 | N03 | C07 | 108.3° | 110.1° |
| N03 | C04 | H042 | 110.2° | 110.3° |
| N03 | C04 | H041 | 110.2° | 110.3° |
| C04 | C05 | C06 | 106.0° | 104.6° |
| C05 | C04 | H042 | 110.2° | 110.3° |
| C05 | C04 | H041 | 110.2° | 110.4° |
| C04 | C05 | H052 | 110.4° | 110.4° |
| C04 | C05 | H051 | 110.4° | 110.4° |
| C05 | C06 | C07 | 108.5° | 108.6° |
| C05 | C06 | C12 | 130.9° | 130.9° |
| C06 | C05 | H052 | 110.3° | 110.5° |
| C06 | C05 | H051 | 110.3° | 110.6° |
| C06 | C07 | C08 | 119.5° | 119.1° |
| C06 | C07 | N03 | 107.8° | 111.6° |
| C07 | C06 | C12 | 120.7° | 120.5° |
| C07 | C08 | C09 | 119.7° | 120.3° |
| C08 | C07 | N03 | 132.7° | 129.3° |
| C07 | C08 | H081 | 120.1° | 119.9° |
| C08 | C09 | CL10 | 120.6° | 119.9° |
| C08 | C09 | C11 | 120.4° | 120.2° |
| C09 | C08 | H081 | 120.1° | 119.9° |
| CL10 | C09 | C11 | 119.0° | 119.9° |
| C09 | C11 | C12 | 120.1° | 119.8° |
| C09 | C11 | C13 | 119.9° | 120.1° |
| C12 | C11 | C13 | 120.0° | 120.1° |
| C11 | C12 | C06 | 119.7° | 120.2° |
| C11 | C12 | H121 | 120.2° | 119.9° |
| C11 | C13 | H132 | 109.5° | 109.5° |
| C11 | C13 | H131 | 109.5° | 109.4° |
| C11 | C13 | H133 | 109.5° | 109.5° |
| N03 | C02 | N14 | 123.4° | 120.0° |
| C02 | N03 | C07 | 128.7° | 125.0° |
| C02 | N14 | C15 | 119.1° | 120.0° |
| C02 | N14 | H141 | 120.4° | 120.0° |
| N14 | C15 | C16 | 122.1° | 120.4° |
| N14 | C15 | C20 | 119.3° | 120.4° |
| C15 | N14 | H141 | 120.4° | 120.0° |
| C15 | C16 | C17 | 118.9° | 118.4° |
| C16 | C15 | C20 | 118.5° | 119.2° |
| C15 | C16 | H161 | 120.6° | 120.8° |
| C16 | C17 | C18 | 119.2° | 119.3° |
| C17 | C16 | H161 | 120.5° | 120.8° |
| C16 | C17 | H171 | 120.4° | 120.4° |
| C17 | C18 | N19 | 119.9° | 120.7° |
| C17 | C18 | O21 | 121.9° | 119.7° |
| C18 | C17 | H171 | 120.4° | 120.4° |
| C20 | N19 | C18 | 122.6° | 121.7° |
| N19 | C20 | C15 | 120.9° | 120.7° |
| N19 | C20 | H201 | 119.6° | 119.7° |
| N19 | C18 | O21 | 118.2° | 119.6° |
| C18 | O21 | C22 | 114.0° | 118.0° |
| O21 | C22 | C23 | 120.0° | 120.5° |
| O21 | C22 | C27 | 120.0° | 120.5° |
| C22 | C23 | C24 | 117.5° | 118.4° |
| C23 | C22 | C27 | 120.0° | 119.0° |
| C22 | C23 | H231 | 121.2° | 120.7° |
| C23 | C24 | C25 | 119.7° | 119.2° |
| C24 | C23 | H231 | 121.3° | 120.8° |
| C23 | C24 | H241 | 120.2° | 120.4° |
| C24 | C25 | N26 | 121.1° | 120.9° |
| C25 | C24 | H241 | 120.2° | 120.4° |
| C24 | C25 | H251 | 119.4° | 119.5° |
| C25 | N26 | C27 | 121.0° | 121.8° |
| N26 | C25 | H251 | 119.4° | 119.6° |
| N26 | C27 | C28 | 119.6° | 119.6° |
| N26 | C27 | C22 | 120.7° | 120.7° |
| C28 | C27 | C22 | 119.7° | 119.6° |
| C27 | C28 | H283 | 109.5° | 109.5° |
| C27 | C28 | H282 | 109.5° | 109.5° |
| C27 | C28 | H281 | 109.5° | 109.4° |
| C06 | C12 | H121 | 120.1° | 119.9° |
| C15 | C20 | H201 | 119.5° | 119.6° |
| H042 | C04 | H041 | 109.5° | 110.3° |
| H052 | C05 | H051 | 109.5° | 110.3° |
| H132 | C13 | H131 | 109.5° | 109.4° |
| H132 | C13 | H133 | 109.5° | 109.5° |
| H131 | C13 | H133 | 109.5° | 109.5° |
| H283 | C28 | H282 | 109.5° | 109.5° |
| H283 | C28 | H281 | 109.5° | 109.5° |
| H282 | C28 | H281 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | N03 | C04 | 0.2° | 180.0° |
| O01 | C02 | N03 | N14 | 180.0° | 179.6° |
| O01 | C02 | N14 | C15 | 0.4° | 4.6° |
| O01 | C02 | N03 | C07 | 179.6° | 0.1° |
| O01 | C02 | N14 | H141 | 179.6° | 175.4° |
| N03 | C04 | C05 | H042 | 119.6° | 118.9° |
| N03 | C04 | C05 | H041 | 119.5° | 119.0° |
| N03 | C04 | C05 | C06 | 16.2° | 0.0° |
| C04 | N03 | C07 | C06 | 10.6° | 0.0° |
| C04 | N03 | C07 | C08 | 169.9° | 180.0° |
| C04 | N03 | C02 | C07 | 179.8° | 179.9° |
| C04 | N03 | C02 | N14 | 179.8° | 0.4° |
| N03 | C04 | H042 | H041 | 121.3° | 122.1° |
| N03 | C04 | C05 | H052 | 135.7° | 118.8° |
| N03 | C04 | C05 | H051 | 103.2° | 118.9° |
| C04 | C05 | C06 | H052 | 119.5° | 118.7° |
| C04 | C05 | C06 | H051 | 119.5° | 118.8° |
| C04 | C05 | C06 | C07 | 9.9° | 0.0° |
| C05 | C04 | N03 | C02 | 163.2° | 179.9° |
| C05 | C04 | N03 | C07 | 16.7° | 0.0° |
| C04 | C05 | C06 | C12 | 170.1° | 180.0° |
| C05 | C04 | H042 | H041 | 121.3° | 122.2° |
| C04 | C05 | H052 | H051 | 121.6° | 122.3° |
| C05 | C06 | C07 | C12 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 179.7° | 180.0° |
| C05 | C06 | C12 | C11 | 179.9° | 180.0° |
| C05 | C06 | C07 | N03 | 0.2° | 0.0° |
| C06 | C05 | C04 | H042 | 103.3° | 118.9° |
| C06 | C05 | C04 | H041 | 135.8° | 119.0° |
| C06 | C05 | H052 | H051 | 121.6° | 122.6° |
| C05 | C06 | C12 | H121 | 0.1° | 0.0° |
| C06 | C07 | C08 | N03 | 179.4° | 179.9° |
| C06 | C07 | C08 | C09 | 0.3° | 0.1° |
| C07 | C06 | C12 | C11 | 0.0° | 0.0° |
| C06 | C07 | N03 | C02 | 169.3° | 179.9° |
| C07 | C06 | C05 | H052 | 129.4° | 118.8° |
| C07 | C06 | C05 | H051 | 109.5° | 118.8° |
| C06 | C07 | C08 | H081 | 179.7° | 180.0° |
| C07 | C06 | C12 | H121 | 180.0° | 180.0° |
| C07 | C08 | C09 | H081 | 180.0° | 179.9° |
| C07 | C08 | C09 | CL10 | 179.9° | 179.9° |
| C07 | C08 | C09 | C11 | 0.1° | 0.1° |
| C08 | C07 | N03 | C02 | 10.2° | 0.1° |
| C08 | C07 | C06 | C12 | 0.2° | 0.1° |
| C08 | C09 | CL10 | C11 | 179.9° | 180.0° |
| C08 | C09 | C11 | C12 | 0.1° | 0.0° |
| C08 | C09 | C11 | C13 | 180.0° | 180.0° |
| C09 | C08 | C07 | N03 | 179.7° | 180.0° |
| CL10 | C09 | C11 | C12 | 179.9° | 180.0° |
| CL10 | C09 | C11 | C13 | 0.1° | 0.0° |
| CL10 | C09 | C08 | H081 | 0.1° | 0.0° |
| C09 | C11 | C12 | C13 | 179.9° | 180.0° |
| C09 | C11 | C12 | C06 | 0.1° | 0.0° |
| C11 | C09 | C08 | H081 | 179.9° | 180.0° |
| C09 | C11 | C12 | H121 | 179.9° | 180.0° |
| C09 | C11 | C13 | H132 | 90.0° | 90.0° |
| C09 | C11 | C13 | H131 | 150.0° | 150.1° |
| C09 | C11 | C13 | H133 | 30.0° | 30.0° |
| C11 | C12 | C06 | H121 | 180.0° | 180.0° |
| C12 | C11 | C13 | H132 | 90.0° | 90.0° |
| C12 | C11 | C13 | H131 | 30.0° | 29.9° |
| C12 | C11 | C13 | H133 | 150.0° | 149.9° |
| C13 | C11 | C12 | C06 | 179.9° | 180.0° |
| C13 | C11 | C12 | H121 | 0.1° | 0.0° |
| C11 | C13 | H132 | H131 | 120.0° | 119.9° |
| C11 | C13 | H132 | H133 | 120.0° | 120.0° |
| C11 | C13 | H131 | H133 | 120.0° | 120.0° |
| N03 | C02 | N14 | C15 | 179.6° | 175.1° |
| C02 | N03 | C04 | H042 | 77.3° | 61.0° |
| C02 | N03 | C04 | H041 | 43.6° | 61.1° |
| N03 | C02 | N14 | H141 | 0.4° | 5.0° |
| C02 | N14 | C15 | H141 | 180.0° | 179.9° |
| C02 | N14 | C15 | C16 | 53.2° | 35.1° |
| N14 | C02 | N03 | C07 | 0.4° | 179.7° |
| C02 | N14 | C15 | C20 | 126.5° | 145.1° |
| N14 | C15 | C16 | C20 | 179.6° | 179.8° |
| N14 | C15 | C16 | C17 | 179.7° | 180.0° |
| N14 | C15 | C20 | N19 | 179.8° | 179.7° |
| N14 | C15 | C16 | H161 | 0.3° | 0.0° |
| N14 | C15 | C20 | H201 | 0.2° | 0.0° |
| C15 | C16 | C17 | H161 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.0° |
| C16 | C15 | C20 | N19 | 0.2° | 0.6° |
| C15 | C16 | C17 | H171 | 179.9° | 180.0° |
| C16 | C15 | C20 | H201 | 179.9° | 179.7° |
| C16 | C15 | N14 | H141 | 126.8° | 144.8° |
| C16 | C17 | C18 | H171 | 180.0° | 180.0° |
| C16 | C17 | C18 | N19 | 0.3° | 0.0° |
| C16 | C17 | C18 | O21 | 179.4° | 180.0° |
| C17 | C16 | C15 | C20 | 0.1° | 0.3° |
| C17 | C18 | N19 | C20 | 0.4° | 0.3° |
| C17 | C18 | N19 | O21 | 179.1° | 179.9° |
| C17 | C18 | O21 | C22 | 23.5° | 175.0° |
| C18 | C17 | C16 | H161 | 179.9° | 180.0° |
| C20 | N19 | C18 | O21 | 179.5° | 179.7° |
| N19 | C20 | C15 | H201 | 180.0° | 179.7° |
| N19 | C18 | O21 | C22 | 157.4° | 4.9° |
| C18 | N19 | C20 | C15 | 0.3° | 0.6° |
| N19 | C18 | C17 | H171 | 179.7° | 180.0° |
| C18 | N19 | C20 | H201 | 179.7° | 179.7° |
| C18 | O21 | C22 | C23 | 82.7° | 94.9° |
| C18 | O21 | C22 | C27 | 98.6° | 85.4° |
| O21 | C18 | C17 | H171 | 0.6° | 0.0° |
| O21 | C22 | C23 | C27 | 178.7° | 179.7° |
| O21 | C22 | C23 | C24 | 179.3° | 180.0° |
| O21 | C22 | C27 | N26 | 179.4° | 179.7° |
| O21 | C22 | C27 | C28 | 1.0° | 0.0° |
| O21 | C22 | C23 | H231 | 0.7° | 0.1° |
| C22 | C23 | C24 | H231 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.2° | 0.0° |
| C23 | C22 | C27 | N26 | 0.8° | 0.6° |
| C23 | C22 | C27 | C28 | 179.7° | 179.7° |
| C22 | C23 | C24 | H241 | 179.8° | 180.0° |
| C23 | C24 | C25 | H241 | 180.0° | 180.0° |
| C23 | C24 | C25 | N26 | 0.2° | 0.0° |
| C24 | C23 | C22 | C27 | 0.6° | 0.3° |
| C23 | C24 | C25 | H251 | 179.8° | 180.0° |
| C24 | C25 | N26 | H251 | 180.0° | 180.0° |
| C24 | C25 | N26 | C27 | 0.1° | 0.4° |
| C25 | C24 | C23 | H231 | 179.8° | 180.0° |
| C25 | N26 | C27 | C28 | 179.9° | 179.7° |
| C25 | N26 | C27 | C22 | 0.4° | 0.7° |
| N26 | C25 | C24 | H241 | 179.8° | 180.0° |
| N26 | C27 | C28 | C22 | 179.6° | 179.6° |
| C27 | N26 | C25 | H251 | 179.9° | 179.7° |
| N26 | C27 | C28 | H283 | 0.0° | 89.6° |
| N26 | C27 | C28 | H282 | 120.0° | 30.4° |
| N26 | C27 | C28 | H281 | 120.0° | 150.3° |
| C27 | C28 | H283 | H282 | 120.0° | 120.0° |
| C27 | C28 | H283 | H281 | 120.0° | 120.0° |
| C27 | C28 | H282 | H281 | 120.0° | 120.0° |
| N03 | C07 | C06 | C12 | 179.8° | 180.0° |
| C07 | N03 | C04 | H042 | 102.9° | 118.9° |
| C07 | N03 | C04 | H041 | 136.2° | 119.0° |
| N03 | C07 | C08 | H081 | 0.3° | 0.1° |
| C12 | C06 | C05 | H052 | 50.7° | 61.3° |
| C12 | C06 | C05 | H051 | 70.4° | 61.2° |
| C20 | C15 | C16 | H161 | 179.9° | 179.7° |
| C20 | C15 | N14 | H141 | 53.6° | 35.0° |
| C27 | C22 | C23 | H231 | 179.4° | 179.8° |
| C22 | C27 | C28 | H283 | 179.6° | 90.0° |
| C22 | C27 | C28 | H282 | 59.5° | 150.0° |
| C22 | C27 | C28 | H281 | 60.4° | 30.0° |
| H042 | C04 | C05 | H052 | 16.1° | 122.3° |
| H042 | C04 | C05 | H051 | 137.2° | 0.0° |
| H041 | C04 | C05 | H052 | 104.8° | 0.1° |
| H041 | C04 | C05 | H051 | 16.3° | 122.1° |
| H132 | C13 | H131 | H133 | 120.0° | 120.0° |
| H161 | C16 | C17 | H171 | 0.2° | 0.0° |
| H231 | C23 | C24 | H241 | 0.2° | 0.1° |
| H241 | C24 | C25 | H251 | 0.2° | 0.0° |
| H283 | C28 | H282 | H281 | 120.0° | 120.0° |
