A1DAW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N05 | C04 | doub | 1.30Å | 1.49Å | |
| N05 | C06 | sing | 1.34Å | 1.45Å | |
| C04 | N03 | sing | 1.35Å | 1.49Å | |
| C06 | C07 | doub | 1.37Å | 1.47Å | |
| N03 | C02 | sing | 1.47Å | 1.47Å | |
| N03 | C29 | sing | 1.35Å | 1.44Å | |
| C02 | C01 | sing | 1.53Å | 1.52Å | |
| C07 | C29 | sing | 1.42Å | 1.48Å | |
| C07 | N08 | sing | 1.40Å | 1.43Å | |
| C29 | O30 | doub | 1.22Å | 1.20Å | |
| O10 | C09 | doub | 1.22Å | 1.17Å | |
| N08 | C09 | sing | 1.35Å | 1.41Å | |
| C09 | C11 | sing | 1.48Å | 1.53Å | |
| C12 | C11 | doub | 1.40Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| O19 | C18 | doub | 1.22Å | 1.20Å | |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | N17 | sing | 1.40Å | 1.46Å | |
| C18 | N17 | sing | 1.35Å | 1.42Å | |
| C18 | C20 | sing | 1.47Å | 1.56Å | |
| N17 | C27 | sing | 1.36Å | 1.46Å | |
| C21 | C20 | sing | 1.39Å | 1.41Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C25 | doub | 1.41Å | 1.40Å | Aromatic |
| C22 | C23 | sing | 1.39Å | 1.41Å | Aromatic |
| C27 | C28 | sing | 1.51Å | 1.53Å | |
| C27 | N26 | doub | 1.30Å | 1.45Å | |
| C25 | N26 | sing | 1.36Å | 1.50Å | |
| C25 | C24 | sing | 1.40Å | 1.39Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H283 | sing | 1.09Å | 1.10Å | |
| N08 | H081 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C04 | N05 | C06 | 120.4° | 121.6° |
| N05 | C04 | N03 | 120.6° | 121.6° |
| N05 | C04 | H041 | 119.7° | 119.2° |
| N05 | C06 | C07 | 118.1° | 119.9° |
| N05 | C06 | H061 | 121.0° | 120.1° |
| C04 | N03 | C02 | 123.2° | 120.0° |
| C04 | N03 | C29 | 118.1° | 119.9° |
| N03 | C04 | H041 | 119.7° | 119.2° |
| C06 | C07 | C29 | 121.4° | 118.5° |
| C06 | C07 | N08 | 125.0° | 120.7° |
| C07 | C06 | H061 | 120.9° | 120.1° |
| C02 | N03 | C29 | 118.6° | 120.1° |
| N03 | C02 | C01 | 111.6° | 109.5° |
| N03 | C02 | H022 | 109.0° | 109.5° |
| N03 | C02 | H021 | 108.9° | 109.4° |
| N03 | C29 | C07 | 121.2° | 118.5° |
| N03 | C29 | O30 | 119.3° | 120.7° |
| C02 | C01 | H013 | 109.5° | 109.4° |
| C02 | C01 | H011 | 109.4° | 109.5° |
| C02 | C01 | H012 | 109.4° | 109.5° |
| C01 | C02 | H022 | 108.9° | 109.5° |
| C01 | C02 | H021 | 108.9° | 109.5° |
| C29 | C07 | N08 | 113.5° | 120.8° |
| C07 | C29 | O30 | 119.5° | 120.8° |
| C07 | N08 | C09 | 128.1° | 120.0° |
| C07 | N08 | H081 | 116.0° | 120.1° |
| O10 | C09 | N08 | 121.6° | 120.0° |
| O10 | C09 | C11 | 124.8° | 120.0° |
| N08 | C09 | C11 | 113.5° | 120.0° |
| C09 | N08 | H081 | 116.0° | 119.9° |
| C09 | C11 | C12 | 119.5° | 120.1° |
| C09 | C11 | C16 | 121.6° | 120.1° |
| C11 | C12 | C13 | 120.2° | 119.9° |
| C12 | C11 | C16 | 118.8° | 119.9° |
| C11 | C12 | H121 | 119.9° | 120.0° |
| C12 | C13 | C14 | 120.3° | 120.1° |
| C13 | C12 | H121 | 119.9° | 120.1° |
| C12 | C13 | H131 | 119.9° | 119.9° |
| C11 | C16 | C15 | 121.8° | 119.9° |
| C11 | C16 | H161 | 119.1° | 120.0° |
| C13 | C14 | C15 | 119.9° | 120.1° |
| C13 | C14 | N17 | 116.7° | 119.9° |
| C14 | C13 | H131 | 119.8° | 120.0° |
| O19 | C18 | N17 | 119.3° | 121.3° |
| O19 | C18 | C20 | 122.1° | 121.3° |
| C16 | C15 | C14 | 118.9° | 120.1° |
| C16 | C15 | H151 | 120.6° | 120.0° |
| C15 | C16 | H161 | 119.1° | 120.1° |
| C15 | C14 | N17 | 123.3° | 120.0° |
| C14 | C15 | H151 | 120.6° | 119.9° |
| C14 | N17 | C18 | 119.9° | 119.7° |
| C14 | N17 | C27 | 119.0° | 119.8° |
| N17 | C18 | C20 | 118.6° | 117.4° |
| C18 | N17 | C27 | 121.0° | 120.6° |
| C18 | C20 | C21 | 120.4° | 121.9° |
| C18 | C20 | C25 | 119.9° | 118.0° |
| N17 | C27 | C28 | 121.0° | 118.3° |
| N17 | C27 | N26 | 120.5° | 123.3° |
| C20 | C21 | C22 | 118.9° | 119.5° |
| C21 | C20 | C25 | 119.7° | 120.0° |
| C20 | C21 | H211 | 120.5° | 120.2° |
| C21 | C22 | C23 | 120.7° | 120.6° |
| C22 | C21 | H211 | 120.6° | 120.3° |
| C21 | C22 | H221 | 119.7° | 119.6° |
| C20 | C25 | N26 | 120.3° | 119.0° |
| C20 | C25 | C24 | 121.9° | 119.4° |
| C22 | C23 | C24 | 120.6° | 120.8° |
| C23 | C22 | H221 | 119.6° | 119.7° |
| C22 | C23 | H231 | 119.7° | 119.6° |
| C28 | C27 | N26 | 118.5° | 118.3° |
| C27 | C28 | H282 | 109.5° | 109.5° |
| C27 | C28 | H281 | 109.5° | 109.5° |
| C27 | C28 | H283 | 109.5° | 109.5° |
| C27 | N26 | C25 | 119.6° | 121.7° |
| N26 | C25 | C24 | 117.7° | 121.6° |
| C25 | C24 | C23 | 118.3° | 119.7° |
| C25 | C24 | H241 | 120.9° | 120.1° |
| C23 | C24 | H241 | 120.9° | 120.2° |
| C24 | C23 | H231 | 119.7° | 119.6° |
| H013 | C01 | H011 | 109.4° | 109.4° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H022 | C02 | H021 | 109.4° | 109.5° |
| H282 | C28 | H281 | 109.5° | 109.5° |
| H282 | C28 | H283 | 109.5° | 109.4° |
| H281 | C28 | H283 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N05 | C04 | N03 | H041 | 180.0° | 179.7° |
| C04 | N05 | C06 | C07 | 2.3° | 0.1° |
| N05 | C04 | N03 | C02 | 179.7° | 179.8° |
| N05 | C04 | N03 | C29 | 1.4° | 0.3° |
| C04 | N05 | C06 | H061 | 177.7° | 179.7° |
| C06 | N05 | C04 | N03 | 1.4° | 0.0° |
| N05 | C06 | C07 | H061 | 180.0° | 179.8° |
| N05 | C06 | C07 | C29 | 3.3° | 0.2° |
| N05 | C06 | C07 | N08 | 178.8° | 179.8° |
| C06 | N05 | C04 | H041 | 178.6° | 179.6° |
| C04 | N03 | C02 | C29 | 178.9° | 179.9° |
| C04 | N03 | C02 | C01 | 134.0° | 90.0° |
| C04 | N03 | C29 | C07 | 2.3° | 0.6° |
| C04 | N03 | C29 | O30 | 179.4° | 180.0° |
| C04 | N03 | C02 | H022 | 105.6° | 30.0° |
| C04 | N03 | C02 | H021 | 13.7° | 150.0° |
| C06 | C07 | C29 | N03 | 3.4° | 0.5° |
| C06 | C07 | C29 | N08 | 176.0° | 180.0° |
| C06 | C07 | C29 | O30 | 178.3° | 179.9° |
| C06 | C07 | N08 | C09 | 19.9° | 121.9° |
| C06 | C07 | N08 | H081 | 160.0° | 58.1° |
| N03 | C02 | C01 | H022 | 120.3° | 120.0° |
| N03 | C02 | C01 | H021 | 120.3° | 119.9° |
| C02 | N03 | C29 | C07 | 178.7° | 179.5° |
| C02 | N03 | C29 | O30 | 0.4° | 0.1° |
| N03 | C02 | C01 | H013 | 180.0° | 180.0° |
| N03 | C02 | C01 | H011 | 60.0° | 60.1° |
| N03 | C02 | C01 | H012 | 60.0° | 60.0° |
| N03 | C02 | H022 | H021 | 119.0° | 120.0° |
| C02 | N03 | C04 | H041 | 0.3° | 0.1° |
| C29 | N03 | C02 | C01 | 47.0° | 90.0° |
| N03 | C29 | C07 | O30 | 178.3° | 179.4° |
| N03 | C29 | C07 | N08 | 179.4° | 179.4° |
| C29 | N03 | C02 | H022 | 73.3° | 149.9° |
| C29 | N03 | C02 | H021 | 167.4° | 30.0° |
| C29 | N03 | C04 | H041 | 178.6° | 180.0° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C01 | C02 | H022 | H021 | 119.0° | 120.0° |
| C29 | C07 | N08 | C09 | 164.3° | 58.1° |
| C29 | C07 | C06 | H061 | 176.7° | 180.0° |
| C29 | C07 | N08 | H081 | 15.8° | 121.8° |
| N08 | C07 | C29 | O30 | 2.4° | 0.0° |
| C07 | N08 | C09 | O10 | 0.7° | 4.8° |
| C07 | N08 | C09 | H081 | 180.0° | 180.0° |
| C07 | N08 | C09 | C11 | 178.3° | 175.2° |
| N08 | C07 | C06 | H061 | 1.2° | 0.0° |
| O10 | C09 | N08 | C11 | 177.6° | 180.0° |
| O10 | C09 | C11 | C12 | 34.4° | 0.0° |
| O10 | C09 | C11 | C16 | 149.0° | 180.0° |
| O10 | C09 | N08 | H081 | 179.3° | 175.2° |
| N08 | C09 | C11 | C12 | 143.1° | 180.0° |
| N08 | C09 | C11 | C16 | 33.5° | 0.0° |
| C09 | C11 | C12 | C16 | 176.7° | 180.0° |
| C09 | C11 | C12 | C13 | 178.1° | 180.0° |
| C09 | C11 | C16 | C15 | 179.4° | 180.0° |
| C09 | C11 | C12 | H121 | 1.9° | 0.2° |
| C09 | C11 | C16 | H161 | 0.6° | 0.0° |
| C11 | C09 | N08 | H081 | 1.7° | 4.8° |
| C11 | C12 | C13 | H121 | 180.0° | 179.7° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C12 | C11 | C16 | C15 | 2.7° | 0.0° |
| C12 | C11 | C16 | H161 | 177.3° | 180.0° |
| C11 | C12 | C13 | H131 | 179.9° | 180.0° |
| C13 | C12 | C11 | C16 | 1.4° | 0.0° |
| C12 | C13 | C14 | H131 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.4° | 0.0° |
| C12 | C13 | C14 | N17 | 179.8° | 180.0° |
| C11 | C16 | C15 | H161 | 180.0° | 180.0° |
| C11 | C16 | C15 | C14 | 2.4° | 0.0° |
| C16 | C11 | C12 | H121 | 178.6° | 179.7° |
| C11 | C16 | C15 | H151 | 177.6° | 180.0° |
| C13 | C14 | C15 | C16 | 0.8° | 0.1° |
| C13 | C14 | C15 | N17 | 179.3° | 180.0° |
| C13 | C14 | N17 | C18 | 68.7° | 92.8° |
| C13 | C14 | N17 | C27 | 108.2° | 87.3° |
| C14 | C13 | C12 | H121 | 179.9° | 179.7° |
| C13 | C14 | C15 | H151 | 179.2° | 179.9° |
| O19 | C18 | N17 | C14 | 0.5° | 0.1° |
| O19 | C18 | N17 | C20 | 178.3° | 179.9° |
| O19 | C18 | N17 | C27 | 177.4° | 180.0° |
| O19 | C18 | C20 | C21 | 2.2° | 0.1° |
| O19 | C18 | C20 | C25 | 178.4° | 180.0° |
| C16 | C15 | C14 | H151 | 180.0° | 180.0° |
| C16 | C15 | C14 | N17 | 178.5° | 179.9° |
| C15 | C14 | N17 | C18 | 110.6° | 87.2° |
| C15 | C14 | N17 | C27 | 72.5° | 92.7° |
| C14 | C15 | C16 | H161 | 177.6° | 180.0° |
| C15 | C14 | C13 | H131 | 179.6° | 180.0° |
| C14 | N17 | C18 | C27 | 176.8° | 180.0° |
| C14 | N17 | C18 | C20 | 177.7° | 180.0° |
| C14 | N17 | C27 | C28 | 3.0° | 0.1° |
| C14 | N17 | C27 | N26 | 178.4° | 180.0° |
| N17 | C14 | C15 | H151 | 1.5° | 0.1° |
| N17 | C14 | C13 | H131 | 0.2° | 0.0° |
| N17 | C18 | C20 | C21 | 179.6° | 180.0° |
| N17 | C18 | C20 | C25 | 0.2° | 0.0° |
| C18 | N17 | C27 | C28 | 179.8° | 180.0° |
| C18 | N17 | C27 | N26 | 1.6° | 0.0° |
| C20 | C18 | N17 | C27 | 0.9° | 0.0° |
| C18 | C20 | C21 | C25 | 179.4° | 180.0° |
| C18 | C20 | C21 | C22 | 179.2° | 180.0° |
| C18 | C20 | C25 | N26 | 0.7° | 0.0° |
| C18 | C20 | C25 | C24 | 178.6° | 180.0° |
| C18 | C20 | C21 | H211 | 0.7° | 0.3° |
| N17 | C27 | C28 | N26 | 178.6° | 180.0° |
| N17 | C27 | N26 | C25 | 1.1° | 0.0° |
| N17 | C27 | C28 | H282 | 178.6° | 179.4° |
| N17 | C27 | C28 | H281 | 58.6° | 60.6° |
| N17 | C27 | C28 | H283 | 61.3° | 59.4° |
| C20 | C21 | C22 | H211 | 180.0° | 179.7° |
| C20 | C21 | C22 | C23 | 0.6° | 0.0° |
| C21 | C20 | C25 | N26 | 179.9° | 180.0° |
| C21 | C20 | C25 | C24 | 0.8° | 0.0° |
| C20 | C21 | C22 | H221 | 179.4° | 180.0° |
| C22 | C21 | C20 | C25 | 0.2° | 0.0° |
| C21 | C22 | C23 | H221 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.8° | 0.0° |
| C21 | C22 | C23 | H231 | 179.2° | 179.9° |
| C20 | C25 | N26 | C27 | 0.0° | 0.0° |
| C20 | C25 | N26 | C24 | 179.3° | 180.0° |
| C20 | C25 | C24 | C23 | 0.7° | 0.0° |
| C25 | C20 | C21 | H211 | 179.9° | 179.7° |
| C20 | C25 | C24 | H241 | 179.3° | 180.0° |
| C22 | C23 | C24 | C25 | 0.2° | 0.0° |
| C22 | C23 | C24 | H231 | 180.0° | 180.0° |
| C23 | C22 | C21 | H211 | 179.3° | 179.7° |
| C22 | C23 | C24 | H241 | 179.9° | 180.0° |
| C28 | C27 | N26 | C25 | 179.7° | 180.0° |
| C27 | C28 | H282 | H281 | 120.0° | 120.0° |
| C27 | C28 | H282 | H283 | 120.0° | 120.0° |
| C27 | C28 | H281 | H283 | 120.0° | 120.0° |
| C27 | N26 | C25 | C24 | 179.2° | 180.0° |
| N26 | C27 | C28 | H282 | 0.0° | 0.6° |
| N26 | C27 | C28 | H281 | 120.0° | 119.4° |
| N26 | C27 | C28 | H283 | 120.0° | 120.6° |
| N26 | C25 | C24 | C23 | 179.9° | 180.0° |
| N26 | C25 | C24 | H241 | 0.1° | 0.0° |
| C25 | C24 | C23 | H241 | 180.0° | 180.0° |
| C25 | C24 | C23 | H231 | 179.8° | 180.0° |
| C24 | C23 | C22 | H221 | 179.2° | 180.0° |
| H211 | C21 | C22 | H221 | 0.7° | 0.3° |
| H221 | C22 | C23 | H231 | 0.8° | 0.0° |
| H241 | C24 | C23 | H231 | 0.1° | 0.0° |
| H121 | C12 | C13 | H131 | 0.1° | 0.3° |
| H151 | C15 | C16 | H161 | 2.4° | 0.0° |
| H013 | C01 | H011 | H012 | 120.0° | 120.0° |
| H013 | C01 | C02 | H022 | 59.7° | 60.0° |
| H013 | C01 | C02 | H021 | 59.7° | 60.1° |
| H011 | C01 | C02 | H022 | 179.6° | 60.0° |
| H011 | C01 | C02 | H021 | 60.3° | 180.0° |
| H012 | C01 | C02 | H022 | 60.3° | 180.0° |
| H012 | C01 | C02 | H021 | 179.7° | 59.9° |
| H282 | C28 | H281 | H283 | 120.0° | 120.0° |
