A1JKA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N02 | C01 | sing | 1.47Å | 1.56Å | |
| C04 | C03 | sing | 1.53Å | 1.55Å | |
| C05 | C04 | sing | 1.53Å | 1.55Å | |
| C06 | C05 | sing | 1.51Å | 1.51Å | |
| C07 | C06 | doub | 1.34Å | 1.46Å | Aromatic |
| N08 | C07 | sing | 1.37Å | 1.38Å | Aromatic |
| C09 | N08 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | C09 | doub | 1.41Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.44Å | Aromatic |
| C12 | C11 | doub | 1.37Å | 1.46Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.44Å | Aromatic |
| C03 | N02 | sing | 1.47Å | 1.51Å | |
| C15 | N02 | sing | 1.47Å | 1.50Å | |
| C16 | C15 | sing | 1.53Å | 1.56Å | |
| C17 | C16 | sing | 1.51Å | 1.54Å | |
| C18 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.43Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.42Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.42Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.43Å | Aromatic |
| C06 | C10 | sing | 1.46Å | 1.45Å | Aromatic |
| C09 | C14 | sing | 1.39Å | 1.45Å | Aromatic |
| C17 | C22 | sing | 1.38Å | 1.43Å | Aromatic |
| 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 | H032 | sing | 1.09Å | 1.10Å | |
| 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 | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| N08 | H081 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N02 | C03 | 108.4° | 111.0° |
| C01 | N02 | C15 | 108.5° | 111.0° |
| N02 | C01 | H011 | 109.5° | 109.4° |
| N02 | C01 | H012 | 109.4° | 109.5° |
| N02 | C01 | H013 | 109.5° | 109.5° |
| C03 | C04 | C05 | 114.4° | 109.4° |
| C04 | C03 | N02 | 109.1° | 109.5° |
| C04 | C03 | H031 | 109.6° | 109.5° |
| C04 | C03 | H032 | 109.6° | 109.5° |
| C03 | C04 | H041 | 108.2° | 109.5° |
| C03 | C04 | H042 | 108.2° | 109.5° |
| C04 | C05 | C06 | 116.2° | 109.5° |
| C05 | C04 | H041 | 108.2° | 109.5° |
| C05 | C04 | H042 | 108.2° | 109.5° |
| C04 | C05 | H051 | 107.8° | 109.5° |
| C04 | C05 | H052 | 107.8° | 109.5° |
| C05 | C06 | C07 | 124.1° | 126.5° |
| C05 | C06 | C10 | 131.4° | 126.4° |
| C06 | C05 | H051 | 107.8° | 109.4° |
| C06 | C05 | H052 | 107.8° | 109.4° |
| C06 | C07 | N08 | 106.1° | 109.9° |
| C07 | C06 | C10 | 104.5° | 107.0° |
| C06 | C07 | H071 | 127.0° | 125.0° |
| C07 | N08 | C09 | 113.0° | 109.9° |
| N08 | C07 | H071 | 127.0° | 125.1° |
| C07 | N08 | H081 | 123.5° | 125.0° |
| N08 | C09 | C10 | 106.4° | 107.2° |
| N08 | C09 | C14 | 130.8° | 133.5° |
| C09 | N08 | H081 | 123.5° | 125.1° |
| C09 | C10 | C11 | 122.2° | 119.9° |
| C09 | C10 | C06 | 110.1° | 106.0° |
| C10 | C09 | C14 | 122.8° | 119.3° |
| C10 | C11 | C12 | 115.5° | 119.8° |
| C11 | C10 | C06 | 127.7° | 134.1° |
| C10 | C11 | H111 | 122.3° | 120.1° |
| C11 | C12 | C13 | 122.1° | 120.5° |
| C12 | C11 | H111 | 122.3° | 120.1° |
| C11 | C12 | H121 | 118.9° | 119.7° |
| C12 | C13 | C14 | 121.6° | 120.7° |
| C13 | C12 | H121 | 118.9° | 119.8° |
| C12 | C13 | H131 | 119.2° | 119.6° |
| C13 | C14 | C09 | 115.7° | 119.7° |
| C14 | C13 | H131 | 119.2° | 119.7° |
| C13 | C14 | H141 | 122.1° | 120.1° |
| C03 | N02 | C15 | 110.4° | 111.0° |
| N02 | C03 | H031 | 109.6° | 109.4° |
| N02 | C03 | H032 | 109.6° | 109.4° |
| N02 | C15 | C16 | 112.8° | 109.5° |
| N02 | C15 | H151 | 108.6° | 109.5° |
| N02 | C15 | H152 | 108.6° | 109.5° |
| C15 | C16 | C17 | 111.7° | 109.5° |
| C16 | C15 | H151 | 108.6° | 109.4° |
| C16 | C15 | H152 | 108.6° | 109.5° |
| C15 | C16 | H161 | 108.9° | 109.5° |
| C15 | C16 | H162 | 108.9° | 109.4° |
| C16 | C17 | C18 | 119.1° | 120.0° |
| C16 | C17 | C22 | 121.4° | 120.0° |
| C17 | C16 | H161 | 108.9° | 109.5° |
| C17 | C16 | H162 | 108.9° | 109.5° |
| C17 | C18 | C19 | 120.3° | 120.0° |
| C18 | C17 | C22 | 119.5° | 120.0° |
| C17 | C18 | H181 | 119.8° | 120.0° |
| C18 | C19 | C20 | 120.5° | 120.0° |
| C19 | C18 | H181 | 119.9° | 120.0° |
| C18 | C19 | H191 | 119.8° | 120.0° |
| C19 | C20 | C21 | 119.8° | 120.0° |
| C19 | C20 | H201 | 120.1° | 120.0° |
| C20 | C19 | H191 | 119.8° | 120.0° |
| C20 | C21 | C22 | 119.6° | 120.0° |
| C21 | C20 | H201 | 120.1° | 120.0° |
| C20 | C21 | H211 | 120.2° | 120.0° |
| C21 | C22 | C17 | 120.2° | 120.0° |
| C22 | C21 | H211 | 120.2° | 120.0° |
| C21 | C22 | H221 | 119.9° | 120.0° |
| C09 | C14 | H141 | 122.1° | 120.2° |
| C17 | C22 | H221 | 119.9° | 120.0° |
| H011 | C01 | H012 | 109.5° | 109.4° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.4° | 109.5° |
| H031 | C03 | H032 | 109.5° | 109.5° |
| H041 | C04 | H042 | 109.5° | 109.5° |
| H051 | C05 | H052 | 109.5° | 109.4° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H161 | C16 | H162 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N02 | C03 | C04 | 80.9° | 66.0° |
| C01 | N02 | C03 | C15 | 118.8° | 124.0° |
| C01 | N02 | C15 | C16 | 83.2° | 66.0° |
| 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 | 39.0° | 54.0° |
| C01 | N02 | C03 | H032 | 159.1° | 174.0° |
| C01 | N02 | C15 | H151 | 156.3° | 174.0° |
| C01 | N02 | C15 | H152 | 37.3° | 54.0° |
| C03 | C04 | C05 | H041 | 120.7° | 120.0° |
| C03 | C04 | C05 | H042 | 120.7° | 120.0° |
| C03 | C04 | C05 | C06 | 78.6° | 179.9° |
| C04 | C03 | N02 | H031 | 119.9° | 120.1° |
| C04 | C03 | N02 | H032 | 119.9° | 120.0° |
| C04 | C03 | N02 | C15 | 160.3° | 170.0° |
| C04 | C03 | H031 | H032 | 120.2° | 120.0° |
| C03 | C04 | H041 | H042 | 117.8° | 120.0° |
| C03 | C04 | C05 | H051 | 160.4° | 60.0° |
| C03 | C04 | C05 | H052 | 42.4° | 60.0° |
| C04 | C05 | C06 | H051 | 121.0° | 120.1° |
| C04 | C05 | C06 | H052 | 121.0° | 120.0° |
| C04 | C05 | C06 | C07 | 66.7° | 94.7° |
| C05 | C04 | C03 | N02 | 162.1° | 180.0° |
| C04 | C05 | C06 | C10 | 113.5° | 85.0° |
| C05 | C04 | C03 | H031 | 42.2° | 60.0° |
| C05 | C04 | C03 | H032 | 77.9° | 60.0° |
| C05 | C04 | H041 | H042 | 117.7° | 120.0° |
| C04 | C05 | H051 | H052 | 116.9° | 120.1° |
| C05 | C06 | C07 | C10 | 179.8° | 179.7° |
| C05 | C06 | C07 | N08 | 179.4° | 179.9° |
| C05 | C06 | C10 | C09 | 179.1° | 179.9° |
| C05 | C06 | C10 | C11 | 0.5° | 0.0° |
| C06 | C05 | C04 | H041 | 42.1° | 60.0° |
| C06 | C05 | C04 | H042 | 160.6° | 60.0° |
| C06 | C05 | H051 | H052 | 116.9° | 119.9° |
| C05 | C06 | C07 | H071 | 0.6° | 0.0° |
| C06 | C07 | N08 | H071 | 180.0° | 180.0° |
| C06 | C07 | N08 | C09 | 0.0° | 0.2° |
| C07 | C06 | C10 | C09 | 0.7° | 0.2° |
| C07 | C06 | C10 | C11 | 179.7° | 179.7° |
| C07 | C06 | C05 | H051 | 54.2° | 145.3° |
| C07 | C06 | C05 | H052 | 172.3° | 25.4° |
| C06 | C07 | N08 | H081 | 180.0° | 179.8° |
| C07 | N08 | C09 | H081 | 180.0° | 180.0° |
| C07 | N08 | C09 | C10 | 0.4° | 0.0° |
| N08 | C07 | C06 | C10 | 0.4° | 0.2° |
| C07 | N08 | C09 | C14 | 179.2° | 179.8° |
| N08 | C09 | C10 | C14 | 178.9° | 179.9° |
| N08 | C09 | C10 | C11 | 179.7° | 179.8° |
| N08 | C09 | C14 | C13 | 179.4° | 179.8° |
| N08 | C09 | C10 | C06 | 0.7° | 0.1° |
| C09 | N08 | C07 | H071 | 180.0° | 179.8° |
| N08 | C09 | C14 | H141 | 0.6° | 0.2° |
| C09 | C10 | C11 | C06 | 179.5° | 180.0° |
| C09 | C10 | C11 | C12 | 0.2° | 0.0° |
| C10 | C09 | C14 | C13 | 0.8° | 0.0° |
| C09 | C10 | C11 | H111 | 179.8° | 180.0° |
| C10 | C09 | C14 | H141 | 179.2° | 180.0° |
| C10 | C09 | N08 | H081 | 179.5° | 180.0° |
| C10 | C11 | C12 | H111 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.3° | 0.0° |
| C11 | C10 | C09 | C14 | 0.8° | 0.0° |
| C10 | C11 | C12 | H121 | 179.8° | 180.0° |
| C11 | C12 | C13 | H121 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.2° | 0.0° |
| C12 | C11 | C10 | C06 | 179.8° | 180.0° |
| C11 | C12 | C13 | H131 | 179.8° | 179.9° |
| C12 | C13 | C14 | H131 | 180.0° | 179.9° |
| C12 | C13 | C14 | C09 | 0.3° | 0.0° |
| C13 | C12 | C11 | H111 | 179.8° | 180.0° |
| C12 | C13 | C14 | H141 | 179.7° | 180.0° |
| C13 | C14 | C09 | H141 | 180.0° | 180.0° |
| C14 | C13 | C12 | H121 | 179.8° | 179.9° |
| C03 | N02 | C15 | C16 | 35.5° | 170.0° |
| C03 | N02 | C01 | H011 | 180.0° | 60.0° |
| C03 | N02 | C01 | H012 | 60.0° | 180.0° |
| C03 | N02 | C01 | H013 | 60.0° | 60.0° |
| N02 | C03 | H031 | H032 | 120.2° | 120.0° |
| N02 | C03 | C04 | H041 | 41.4° | 60.0° |
| N02 | C03 | C04 | H042 | 77.2° | 60.0° |
| C03 | N02 | C15 | H151 | 85.0° | 50.0° |
| C03 | N02 | C15 | H152 | 156.0° | 70.0° |
| N02 | C15 | C16 | H151 | 120.5° | 120.0° |
| N02 | C15 | C16 | H152 | 120.5° | 120.0° |
| N02 | C15 | C16 | C17 | 122.8° | 180.0° |
| C15 | N02 | C01 | H011 | 60.0° | 64.0° |
| C15 | N02 | C01 | H012 | 179.9° | 55.9° |
| C15 | N02 | C01 | H013 | 60.0° | 176.0° |
| C15 | N02 | C03 | H031 | 79.7° | 70.0° |
| C15 | N02 | C03 | H032 | 40.4° | 50.0° |
| N02 | C15 | H151 | H152 | 118.5° | 120.0° |
| N02 | C15 | C16 | H161 | 116.9° | 60.0° |
| N02 | C15 | C16 | H162 | 2.4° | 60.0° |
| C15 | C16 | C17 | H161 | 120.3° | 120.1° |
| C15 | C16 | C17 | H162 | 120.3° | 120.0° |
| C15 | C16 | C17 | C18 | 44.0° | 89.7° |
| C15 | C16 | C17 | C22 | 135.0° | 90.0° |
| C16 | C15 | H151 | H152 | 118.4° | 120.0° |
| C15 | C16 | H161 | H162 | 119.0° | 120.0° |
| C16 | C17 | C18 | C22 | 179.0° | 179.7° |
| C16 | C17 | C18 | C19 | 179.9° | 180.0° |
| C16 | C17 | C22 | C21 | 179.4° | 180.0° |
| C17 | C16 | C15 | H151 | 2.3° | 60.0° |
| C17 | C16 | C15 | H152 | 116.7° | 60.0° |
| C17 | C16 | H161 | H162 | 119.0° | 120.0° |
| C16 | C17 | C18 | H181 | 0.1° | 0.0° |
| C16 | C17 | C22 | H221 | 0.6° | 0.0° |
| C17 | C18 | C19 | H181 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.9° | 0.0° |
| C18 | C17 | C22 | C21 | 0.4° | 0.3° |
| C18 | C17 | C16 | H161 | 76.3° | 150.2° |
| C18 | C17 | C16 | H162 | 164.3° | 30.3° |
| C18 | C17 | C22 | H221 | 179.6° | 179.7° |
| C17 | C18 | C19 | H191 | 179.1° | 179.7° |
| C18 | C19 | C20 | H191 | 180.0° | 179.7° |
| C18 | C19 | C20 | C21 | 0.5° | 0.3° |
| C19 | C18 | C17 | C22 | 0.8° | 0.3° |
| C18 | C19 | C20 | H201 | 179.5° | 180.0° |
| C19 | C20 | C21 | H201 | 180.0° | 179.7° |
| C19 | C20 | C21 | C22 | 0.0° | 0.3° |
| C20 | C19 | C18 | H181 | 179.1° | 180.0° |
| C19 | C20 | C21 | H211 | 180.0° | 180.0° |
| C20 | C21 | C22 | H211 | 180.0° | 179.7° |
| C20 | C21 | C22 | C17 | 0.0° | 0.0° |
| C20 | C21 | C22 | H221 | 180.0° | 180.0° |
| C21 | C20 | C19 | H191 | 179.5° | 180.0° |
| C21 | C22 | C17 | H221 | 180.0° | 180.0° |
| C22 | C21 | C20 | H201 | 180.0° | 180.0° |
| C06 | C10 | C09 | C14 | 179.6° | 180.0° |
| C10 | C06 | C05 | H051 | 125.5° | 35.1° |
| C10 | C06 | C05 | H052 | 7.5° | 155.0° |
| C10 | C06 | C07 | H071 | 179.6° | 179.7° |
| C06 | C10 | C11 | H111 | 0.2° | 0.0° |
| C09 | C14 | C13 | H131 | 179.7° | 179.9° |
| C14 | C09 | N08 | H081 | 0.7° | 0.2° |
| C22 | C17 | C16 | H161 | 104.6° | 30.0° |
| C22 | C17 | C16 | H162 | 14.7° | 150.0° |
| C22 | C17 | C18 | H181 | 179.2° | 179.7° |
| C17 | C22 | C21 | H211 | 180.0° | 179.7° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H031 | C03 | C04 | H041 | 78.5° | 60.0° |
| H031 | C03 | C04 | H042 | 162.9° | 180.0° |
| H032 | C03 | C04 | H041 | 161.4° | 180.0° |
| H032 | C03 | C04 | H042 | 42.8° | 60.0° |
| H041 | C04 | C05 | H051 | 78.9° | 180.0° |
| H041 | C04 | C05 | H052 | 163.1° | 60.0° |
| H042 | C04 | C05 | H051 | 39.7° | 60.0° |
| H042 | C04 | C05 | H052 | 78.4° | 180.0° |
| H071 | C07 | N08 | H081 | 0.1° | 0.2° |
| H111 | C11 | C12 | H121 | 0.2° | 0.0° |
| H121 | C12 | C13 | H131 | 0.2° | 0.0° |
| H131 | C13 | C14 | H141 | 0.3° | 0.1° |
| H151 | C15 | C16 | H161 | 122.6° | 60.1° |
| H151 | C15 | C16 | H162 | 118.1° | 180.0° |
| H152 | C15 | C16 | H161 | 3.6° | 180.0° |
| H152 | C15 | C16 | H162 | 122.9° | 60.0° |
| H181 | C18 | C19 | H191 | 0.9° | 0.2° |
| H201 | C20 | C21 | H211 | 0.0° | 0.3° |
| H201 | C20 | C19 | H191 | 0.5° | 0.3° |
| H211 | C21 | C22 | H221 | 0.0° | 0.3° |
