A1IKC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N02 | C01 | sing | 1.47Å | 1.53Å | |
| C03 | N02 | sing | 1.47Å | 1.45Å | |
| C04 | N02 | sing | 1.47Å | 1.51Å | |
| C05 | C04 | sing | 1.53Å | 1.53Å | |
| N06 | C05 | sing | 1.46Å | 1.45Å | |
| C07 | N06 | sing | 1.39Å | 1.42Å | |
| N08 | C07 | doub | 1.33Å | 1.39Å | Aromatic |
| N09 | N08 | sing | 1.28Å | 1.25Å | Aromatic |
| C10 | N09 | doub | 1.33Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.41Å | 1.42Å | Aromatic |
| C13 | C12 | doub | 1.36Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.41Å | 1.44Å | Aromatic |
| C15 | C14 | sing | 1.41Å | 1.41Å | Aromatic |
| C16 | C15 | doub | 1.36Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.42Å | Aromatic |
| C18 | C17 | doub | 1.36Å | 1.36Å | Aromatic |
| C19 | C18 | sing | 1.41Å | 1.46Å | Aromatic |
| C20 | C19 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.48Å | 1.48Å | |
| C21 | C10 | sing | 1.41Å | 1.43Å | Aromatic |
| C22 | C21 | doub | 1.39Å | 1.41Å | Aromatic |
| C23 | C21 | sing | 1.48Å | 1.45Å | |
| C24 | C23 | doub | 1.40Å | 1.40Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.41Å | Aromatic |
| N26 | C25 | doub | 1.32Å | 1.35Å | Aromatic |
| C27 | N26 | sing | 1.32Å | 1.34Å | Aromatic |
| C28 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
| C07 | C22 | sing | 1.39Å | 1.41Å | Aromatic |
| C11 | C20 | doub | 1.38Å | 1.37Å | Aromatic |
| C14 | C19 | doub | 1.42Å | 1.38Å | Aromatic |
| C23 | C28 | sing | 1.40Å | 1.41Å | Aromatic |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H033 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| C28 | H281 | sing | 1.08Å | 1.08Å | |
| N06 | H061 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N02 | C03 | 111.0° | 111.0° |
| C01 | N02 | C04 | 115.2° | 111.0° |
| N02 | C01 | H011 | 109.5° | 109.5° |
| N02 | C01 | H012 | 109.5° | 109.5° |
| N02 | C01 | H013 | 109.5° | 109.5° |
| C03 | N02 | C04 | 108.0° | 111.0° |
| N02 | C03 | H031 | 109.5° | 109.5° |
| N02 | C03 | H033 | 109.5° | 109.5° |
| N02 | C03 | H032 | 109.4° | 109.5° |
| N02 | C04 | C05 | 110.6° | 109.5° |
| N02 | C04 | H041 | 109.2° | 109.5° |
| N02 | C04 | H042 | 109.2° | 109.5° |
| C04 | C05 | N06 | 112.5° | 109.5° |
| C05 | C04 | H041 | 109.2° | 109.4° |
| C05 | C04 | H042 | 109.2° | 109.5° |
| C04 | C05 | H051 | 108.7° | 109.5° |
| C04 | C05 | H052 | 108.7° | 109.5° |
| C05 | N06 | C07 | 125.2° | 120.0° |
| N06 | C05 | H051 | 108.7° | 109.5° |
| N06 | C05 | H052 | 108.7° | 109.4° |
| C05 | N06 | H061 | 105.4° | 120.0° |
| N06 | C07 | N08 | 121.5° | 120.0° |
| N06 | C07 | C22 | 123.4° | 120.0° |
| C07 | N06 | H061 | 105.4° | 120.0° |
| C07 | N08 | N09 | 122.8° | 122.5° |
| N08 | C07 | C22 | 115.1° | 120.0° |
| N08 | N09 | C10 | 127.2° | 122.3° |
| N09 | C10 | C11 | 114.4° | 120.2° |
| N09 | C10 | C21 | 114.8° | 119.6° |
| C11 | C12 | C13 | 121.1° | 120.9° |
| C12 | C11 | C10 | 128.0° | 119.7° |
| C12 | C11 | C20 | 115.8° | 120.5° |
| C11 | C12 | H121 | 119.5° | 119.5° |
| C12 | C13 | C14 | 120.7° | 120.0° |
| C13 | C12 | H121 | 119.4° | 119.5° |
| C12 | C13 | H131 | 119.7° | 120.1° |
| C13 | C14 | C15 | 123.8° | 121.1° |
| C13 | C14 | C19 | 117.9° | 119.6° |
| C14 | C13 | H131 | 119.7° | 119.9° |
| C14 | C15 | C16 | 119.4° | 119.7° |
| C15 | C14 | C19 | 118.4° | 119.3° |
| C14 | C15 | H151 | 120.3° | 120.1° |
| C15 | C16 | C17 | 123.0° | 121.0° |
| C16 | C15 | H151 | 120.3° | 120.2° |
| C15 | C16 | H161 | 118.5° | 119.5° |
| C16 | C17 | C18 | 117.3° | 120.9° |
| C16 | C17 | H171 | 121.4° | 119.5° |
| C17 | C16 | H161 | 118.5° | 119.5° |
| C17 | C18 | C19 | 120.6° | 119.7° |
| C18 | C17 | H171 | 121.3° | 119.6° |
| C17 | C18 | H181 | 119.7° | 120.2° |
| C18 | C19 | C20 | 119.1° | 121.2° |
| C18 | C19 | C14 | 121.3° | 119.4° |
| C19 | C18 | H181 | 119.7° | 120.1° |
| C19 | C20 | C11 | 124.9° | 119.5° |
| C20 | C19 | C14 | 119.6° | 119.5° |
| C19 | C20 | H201 | 117.5° | 120.2° |
| C11 | C10 | C21 | 130.5° | 120.2° |
| C10 | C11 | C20 | 116.1° | 119.8° |
| C10 | C21 | C22 | 118.1° | 117.7° |
| C10 | C21 | C23 | 123.7° | 121.1° |
| C22 | C21 | C23 | 118.2° | 121.2° |
| C21 | C22 | C07 | 122.0° | 117.9° |
| C21 | C22 | H221 | 119.0° | 121.1° |
| C21 | C23 | C24 | 122.1° | 120.9° |
| C21 | C23 | C28 | 120.8° | 120.9° |
| C23 | C24 | C25 | 119.1° | 119.1° |
| C24 | C23 | C28 | 117.1° | 118.2° |
| C23 | C24 | H241 | 120.5° | 120.5° |
| C24 | C25 | N26 | 123.5° | 120.8° |
| C25 | C24 | H241 | 120.4° | 120.5° |
| C24 | C25 | H251 | 118.2° | 119.6° |
| C25 | N26 | C27 | 117.5° | 122.0° |
| N26 | C25 | H251 | 118.2° | 119.6° |
| N26 | C27 | C28 | 122.7° | 120.9° |
| N26 | C27 | H271 | 118.7° | 119.6° |
| C27 | C28 | C23 | 120.1° | 119.0° |
| C28 | C27 | H271 | 118.7° | 119.5° |
| C27 | C28 | H281 | 119.9° | 120.5° |
| C07 | C22 | H221 | 119.0° | 121.0° |
| C11 | C20 | H201 | 117.6° | 120.3° |
| C23 | C28 | H281 | 119.9° | 120.5° |
| H041 | C04 | H042 | 109.5° | 109.5° |
| H051 | C05 | H052 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.4° |
| H012 | C01 | H013 | 109.4° | 109.5° |
| H031 | C03 | H033 | 109.4° | 109.4° |
| H031 | C03 | H032 | 109.5° | 109.5° |
| H033 | C03 | H032 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N02 | C03 | C04 | 127.2° | 124.0° |
| C01 | N02 | C04 | C05 | 19.1° | 66.0° |
| C01 | N02 | C04 | H041 | 101.0° | 54.0° |
| C01 | N02 | C04 | H042 | 139.3° | 174.0° |
| N02 | C01 | H011 | H012 | 120.0° | 120.0° |
| N02 | C01 | H011 | H013 | 120.0° | 120.0° |
| N02 | C01 | H012 | H013 | 120.0° | 120.1° |
| C01 | N02 | C03 | H031 | 180.0° | 176.0° |
| C01 | N02 | C03 | H033 | 60.0° | 56.0° |
| C01 | N02 | C03 | H032 | 60.0° | 64.0° |
| C03 | N02 | C04 | C05 | 143.8° | 170.0° |
| C03 | N02 | C04 | H041 | 23.7° | 70.0° |
| C03 | N02 | C04 | H042 | 96.0° | 50.0° |
| C03 | N02 | C01 | H011 | 180.0° | 64.0° |
| C03 | N02 | C01 | H012 | 60.0° | 56.0° |
| C03 | N02 | C01 | H013 | 60.0° | 176.0° |
| N02 | C03 | H031 | H033 | 120.0° | 120.0° |
| N02 | C03 | H031 | H032 | 120.0° | 120.0° |
| N02 | C03 | H033 | H032 | 120.0° | 120.0° |
| N02 | C04 | C05 | H041 | 120.2° | 120.0° |
| N02 | C04 | C05 | H042 | 120.2° | 120.0° |
| N02 | C04 | C05 | N06 | 124.9° | 180.0° |
| N02 | C04 | H041 | H042 | 119.5° | 120.0° |
| N02 | C04 | C05 | H051 | 114.7° | 60.0° |
| N02 | C04 | C05 | H052 | 4.5° | 60.0° |
| C04 | N02 | C01 | H011 | 56.9° | 60.0° |
| C04 | N02 | C01 | H012 | 176.9° | 180.0° |
| C04 | N02 | C01 | H013 | 63.1° | 59.9° |
| C04 | N02 | C03 | H031 | 52.8° | 60.0° |
| C04 | N02 | C03 | H033 | 67.1° | 180.0° |
| C04 | N02 | C03 | H032 | 172.9° | 60.0° |
| C04 | C05 | N06 | H051 | 120.5° | 120.0° |
| C04 | C05 | N06 | H052 | 120.4° | 120.0° |
| C04 | C05 | N06 | C07 | 60.6° | 180.0° |
| C05 | C04 | H041 | H042 | 119.5° | 120.0° |
| C04 | C05 | H051 | H052 | 118.6° | 120.0° |
| C04 | C05 | N06 | H061 | 61.5° | 0.0° |
| C05 | N06 | C07 | H061 | 122.1° | 180.0° |
| C05 | N06 | C07 | N08 | 19.0° | 179.7° |
| C05 | N06 | C07 | C22 | 161.7° | 0.0° |
| N06 | C05 | C04 | H041 | 4.7° | 60.0° |
| N06 | C05 | C04 | H042 | 114.9° | 60.0° |
| N06 | C05 | H051 | H052 | 118.6° | 120.0° |
| N06 | C07 | N08 | C22 | 179.4° | 179.7° |
| N06 | C07 | N08 | N09 | 179.2° | 180.0° |
| N06 | C07 | C22 | C21 | 179.7° | 180.0° |
| C07 | N06 | C05 | H051 | 178.9° | 60.0° |
| C07 | N06 | C05 | H052 | 59.8° | 60.0° |
| N06 | C07 | C22 | H221 | 0.3° | 0.1° |
| C07 | N08 | N09 | C10 | 2.4° | 0.0° |
| N08 | C07 | C22 | C21 | 0.4° | 0.3° |
| N08 | C07 | C22 | H221 | 179.6° | 179.7° |
| N08 | C07 | N06 | H061 | 103.1° | 0.3° |
| N08 | N09 | C10 | C11 | 178.2° | 180.0° |
| N08 | N09 | C10 | C21 | 3.8° | 0.2° |
| N09 | N08 | C07 | C22 | 0.1° | 0.3° |
| N09 | C10 | C11 | C12 | 137.8° | 145.3° |
| N09 | C10 | C11 | C21 | 173.3° | 179.8° |
| N09 | C10 | C21 | C22 | 2.9° | 0.2° |
| N09 | C10 | C21 | C23 | 177.4° | 180.0° |
| N09 | C10 | C11 | C20 | 41.8° | 35.0° |
| C11 | C12 | C13 | H121 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.3° | 0.0° |
| C12 | C11 | C20 | C19 | 0.7° | 0.6° |
| C12 | C11 | C10 | C20 | 179.6° | 179.7° |
| C12 | C11 | C10 | C21 | 48.9° | 34.5° |
| C11 | C12 | C13 | H131 | 179.7° | 179.9° |
| C12 | C11 | C20 | H201 | 179.3° | 179.8° |
| C12 | C13 | C14 | H131 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 179.6° | 180.0° |
| C13 | C12 | C11 | C10 | 180.0° | 179.9° |
| C13 | C12 | C11 | C20 | 0.4° | 0.3° |
| C12 | C13 | C14 | C19 | 0.8° | 0.1° |
| C13 | C14 | C15 | C19 | 179.6° | 180.0° |
| C13 | C14 | C15 | C16 | 179.4° | 180.0° |
| C13 | C14 | C19 | C18 | 179.4° | 180.0° |
| C13 | C14 | C19 | C20 | 0.6° | 0.3° |
| C14 | C13 | C12 | H121 | 179.7° | 180.0° |
| C13 | C14 | C15 | H151 | 0.6° | 0.0° |
| C14 | C15 | C16 | H151 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.1° | 0.0° |
| C15 | C14 | C19 | C18 | 0.2° | 0.0° |
| C15 | C14 | C19 | C20 | 179.9° | 179.7° |
| C15 | C14 | C13 | H131 | 0.3° | 0.0° |
| C14 | C15 | C16 | H161 | 179.9° | 180.0° |
| C15 | C16 | C17 | H161 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.2° | 0.0° |
| C16 | C15 | C14 | C19 | 0.1° | 0.0° |
| C15 | C16 | C17 | H171 | 179.8° | 180.0° |
| C16 | C17 | C18 | H171 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.1° | 0.0° |
| C17 | C16 | C15 | H151 | 179.9° | 180.0° |
| C16 | C17 | C18 | H181 | 179.9° | 180.0° |
| C17 | C18 | C19 | H181 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 180.0° | 179.7° |
| C17 | C18 | C19 | C14 | 0.1° | 0.0° |
| C18 | C17 | C16 | H161 | 179.8° | 180.0° |
| C18 | C19 | C20 | C14 | 179.9° | 179.6° |
| C18 | C19 | C20 | C11 | 179.9° | 179.8° |
| C19 | C18 | C17 | H171 | 179.9° | 180.0° |
| C18 | C19 | C20 | H201 | 0.2° | 0.1° |
| C19 | C20 | C11 | C10 | 179.6° | 179.7° |
| C19 | C20 | C11 | H201 | 180.0° | 179.6° |
| C20 | C19 | C18 | H181 | 0.0° | 0.3° |
| C11 | C10 | C21 | C22 | 176.2° | 180.0° |
| C11 | C10 | C21 | C23 | 4.2° | 0.2° |
| C10 | C11 | C12 | H121 | 0.0° | 0.0° |
| C10 | C11 | C20 | H201 | 0.4° | 0.0° |
| C10 | C21 | C22 | C23 | 179.6° | 179.8° |
| C10 | C21 | C23 | C24 | 50.1° | 49.7° |
| C10 | C21 | C22 | C07 | 1.1° | 0.1° |
| C21 | C10 | C11 | C20 | 131.5° | 145.2° |
| C10 | C21 | C23 | C28 | 133.9° | 130.0° |
| C10 | C21 | C22 | H221 | 178.8° | 179.9° |
| C22 | C21 | C23 | C24 | 130.3° | 130.1° |
| C21 | C22 | C07 | H221 | 180.0° | 180.0° |
| C22 | C21 | C23 | C28 | 45.8° | 50.2° |
| C21 | C23 | C24 | C28 | 176.2° | 179.7° |
| C21 | C23 | C24 | C25 | 178.1° | 180.0° |
| C21 | C23 | C28 | C27 | 178.5° | 180.0° |
| C23 | C21 | C22 | C07 | 179.2° | 179.7° |
| C23 | C21 | C22 | H221 | 0.8° | 0.3° |
| C21 | C23 | C24 | H241 | 1.9° | 0.1° |
| C21 | C23 | C28 | H281 | 1.6° | 0.1° |
| C23 | C24 | C25 | H241 | 180.0° | 179.9° |
| C23 | C24 | C25 | N26 | 1.0° | 0.0° |
| C24 | C23 | C28 | C27 | 2.2° | 0.3° |
| C23 | C24 | C25 | H251 | 179.0° | 179.9° |
| C24 | C23 | C28 | H281 | 177.9° | 179.6° |
| C24 | C25 | N26 | H251 | 180.0° | 180.0° |
| C24 | C25 | N26 | C27 | 0.4° | 0.4° |
| C25 | C24 | C23 | C28 | 1.9° | 0.3° |
| C25 | N26 | C27 | C28 | 0.7° | 0.4° |
| N26 | C25 | C24 | H241 | 179.0° | 179.9° |
| C25 | N26 | C27 | H271 | 179.2° | 180.0° |
| N26 | C27 | C28 | H271 | 180.0° | 179.6° |
| N26 | C27 | C28 | C23 | 1.7° | 0.1° |
| C27 | N26 | C25 | H251 | 179.6° | 179.7° |
| N26 | C27 | C28 | H281 | 178.4° | 180.0° |
| C27 | C28 | C23 | H281 | 180.0° | 179.9° |
| C22 | C07 | N06 | H061 | 76.2° | 180.0° |
| C11 | C20 | C19 | C14 | 0.2° | 0.6° |
| C20 | C11 | C12 | H121 | 179.6° | 179.7° |
| C19 | C14 | C13 | H131 | 179.2° | 179.9° |
| C19 | C14 | C15 | H151 | 179.9° | 180.0° |
| C14 | C19 | C18 | H181 | 179.9° | 180.0° |
| C14 | C19 | C20 | H201 | 179.8° | 179.8° |
| C28 | C23 | C24 | H241 | 178.1° | 179.8° |
| C23 | C28 | C27 | H271 | 178.3° | 179.7° |
| H041 | C04 | C05 | H051 | 125.2° | 60.0° |
| H041 | C04 | C05 | H052 | 115.7° | 180.0° |
| H042 | C04 | C05 | H051 | 5.5° | 180.0° |
| H042 | C04 | C05 | H052 | 124.6° | 60.0° |
| H051 | C05 | N06 | H061 | 59.0° | 120.0° |
| H052 | C05 | N06 | H061 | 178.1° | 120.0° |
| H121 | C12 | C13 | H131 | 0.3° | 0.0° |
| H151 | C15 | C16 | H161 | 0.1° | 0.0° |
| H171 | C17 | C18 | H181 | 0.1° | 0.0° |
| H171 | C17 | C16 | H161 | 0.2° | 0.0° |
| H241 | C24 | C25 | H251 | 1.0° | 0.1° |
| H011 | C01 | H012 | H013 | 120.0° | 119.9° |
| H031 | C03 | H033 | H032 | 120.0° | 120.0° |
| H271 | C27 | C28 | H281 | 1.7° | 0.4° |
