A1IAO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N02 | C01 | sing | 1.46Å | 1.53Å | |
| C03 | N02 | sing | 1.39Å | 1.36Å | |
| C04 | C03 | doub | 1.32Å | 1.43Å | |
| C05 | C04 | sing | 1.50Å | 1.42Å | |
| C07 | C06 | sing | 1.53Å | 1.57Å | |
| C08 | C07 | sing | 1.51Å | 1.44Å | |
| C09 | C08 | sing | 1.41Å | 1.46Å | Aromatic |
| C10 | C09 | sing | 1.40Å | 1.38Å | Aromatic |
| C11 | C10 | doub | 1.36Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C12 | doub | 1.36Å | 1.41Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.44Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.35Å | Aromatic |
| C16 | C15 | doub | 1.36Å | 1.43Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.36Å | Aromatic |
| C06 | C05 | sing | 1.53Å | 1.50Å | |
| C18 | C05 | sing | 1.50Å | 1.42Å | |
| C19 | C18 | doub | 1.32Å | 1.42Å | |
| N02 | C19 | sing | 1.39Å | 1.40Å | |
| C08 | C17 | doub | 1.36Å | 1.39Å | Aromatic |
| C09 | C14 | doub | 1.42Å | 1.35Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | 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 | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C05 | H1 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N02 | C03 | 117.9° | 120.1° |
| C01 | N02 | C19 | 119.1° | 120.1° |
| N02 | C01 | H011 | 109.5° | 109.5° |
| N02 | C01 | H012 | 109.5° | 109.5° |
| N02 | C01 | H013 | 109.5° | 109.5° |
| N02 | C03 | C04 | 119.5° | 120.5° |
| C03 | N02 | C19 | 122.9° | 119.8° |
| N02 | C03 | H031 | 120.3° | 119.7° |
| C03 | C04 | C05 | 120.1° | 121.8° |
| C04 | C03 | H031 | 120.2° | 119.8° |
| C03 | C04 | H041 | 120.0° | 119.1° |
| C04 | C05 | C06 | 120.7° | 109.1° |
| C04 | C05 | C18 | 118.1° | 111.1° |
| C05 | C04 | H041 | 119.9° | 119.1° |
| C04 | C05 | H1 | 90.0° | 109.2° |
| C06 | C07 | C08 | 114.9° | 109.5° |
| C07 | C06 | C05 | 115.0° | 109.5° |
| C07 | C06 | H061 | 108.1° | 109.4° |
| C07 | C06 | H062 | 108.1° | 109.5° |
| C06 | C07 | H071 | 108.1° | 109.4° |
| C06 | C07 | H072 | 108.1° | 109.5° |
| C07 | C08 | C09 | 125.8° | 120.1° |
| C07 | C08 | C17 | 116.9° | 120.2° |
| C08 | C07 | H071 | 108.1° | 109.5° |
| C08 | C07 | H072 | 108.1° | 109.4° |
| C08 | C09 | C10 | 119.3° | 121.3° |
| C09 | C08 | C17 | 117.3° | 119.6° |
| C08 | C09 | C14 | 122.2° | 119.3° |
| C09 | C10 | C11 | 118.2° | 119.7° |
| C10 | C09 | C14 | 118.5° | 119.4° |
| C09 | C10 | H101 | 120.9° | 120.2° |
| C10 | C11 | C12 | 123.0° | 121.0° |
| C11 | C10 | H101 | 120.9° | 120.2° |
| C10 | C11 | H111 | 118.5° | 119.5° |
| C11 | C12 | C13 | 119.4° | 121.0° |
| C12 | C11 | H111 | 118.5° | 119.5° |
| C11 | C12 | H121 | 120.3° | 119.5° |
| C12 | C13 | C14 | 114.3° | 119.7° |
| C13 | C12 | H121 | 120.3° | 119.6° |
| C12 | C13 | H131 | 122.9° | 120.1° |
| C13 | C14 | C15 | 114.6° | 121.3° |
| C13 | C14 | C09 | 126.6° | 119.3° |
| C14 | C13 | H131 | 122.8° | 120.2° |
| C14 | C15 | C16 | 121.4° | 119.7° |
| C15 | C14 | C09 | 118.8° | 119.4° |
| C14 | C15 | H151 | 119.3° | 120.2° |
| C15 | C16 | C17 | 120.1° | 121.0° |
| C15 | C16 | H161 | 120.0° | 119.5° |
| C16 | C15 | H151 | 119.3° | 120.1° |
| C16 | C17 | C08 | 120.2° | 121.0° |
| C17 | C16 | H161 | 119.9° | 119.5° |
| C16 | C17 | H171 | 119.9° | 119.5° |
| C06 | C05 | C18 | 121.2° | 109.1° |
| C05 | C06 | H061 | 108.1° | 109.5° |
| C05 | C06 | H062 | 108.1° | 109.5° |
| C06 | C05 | H1 | 90.0° | 109.2° |
| C05 | C18 | C19 | 121.2° | 121.8° |
| C05 | C18 | H181 | 119.4° | 119.1° |
| C18 | C05 | H1 | 90.0° | 109.2° |
| C18 | C19 | N02 | 118.1° | 120.6° |
| C19 | C18 | H181 | 119.4° | 119.1° |
| C18 | C19 | H191 | 121.0° | 119.8° |
| N02 | C19 | H191 | 120.9° | 119.7° |
| C08 | C17 | H171 | 119.9° | 119.4° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.4° |
| H012 | C01 | H013 | 109.4° | 109.5° |
| H061 | C06 | H062 | 109.5° | 109.5° |
| H071 | C07 | H072 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N02 | C03 | C19 | 179.4° | 179.7° |
| C01 | N02 | C03 | C04 | 178.9° | 162.7° |
| C01 | N02 | C19 | C18 | 178.8° | 162.7° |
| N02 | C01 | H011 | H012 | 120.0° | 120.0° |
| N02 | C01 | H011 | H013 | 120.0° | 120.0° |
| N02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C01 | N02 | C03 | H031 | 1.1° | 17.6° |
| C01 | N02 | C19 | H191 | 1.3° | 17.3° |
| N02 | C03 | C04 | H031 | 180.0° | 179.7° |
| N02 | C03 | C04 | C05 | 0.4° | 0.3° |
| C03 | N02 | C19 | C18 | 1.8° | 17.6° |
| C03 | N02 | C01 | H011 | 180.0° | 90.0° |
| C03 | N02 | C01 | H012 | 60.0° | 150.0° |
| C03 | N02 | C01 | H013 | 60.0° | 30.0° |
| N02 | C03 | C04 | H041 | 179.6° | 179.7° |
| C03 | N02 | C19 | H191 | 178.2° | 162.4° |
| C03 | C04 | C05 | H041 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 179.4° | 104.2° |
| C03 | C04 | C05 | C18 | 0.5° | 16.1° |
| C04 | C03 | N02 | C19 | 1.7° | 17.6° |
| C03 | C04 | C05 | H1 | 90.6° | 136.6° |
| C04 | C05 | C06 | C07 | 11.2° | 175.0° |
| C04 | C05 | C06 | C18 | 179.9° | 121.5° |
| C04 | C05 | C06 | H1 | 90.0° | 119.2° |
| C04 | C05 | C18 | H1 | 90.1° | 120.4° |
| C04 | C05 | C18 | C19 | 0.4° | 16.2° |
| C05 | C04 | C03 | H031 | 179.6° | 180.0° |
| C04 | C05 | C06 | H061 | 132.0° | 65.0° |
| C04 | C05 | C06 | H062 | 109.6° | 55.1° |
| C04 | C05 | C18 | H181 | 179.6° | 163.9° |
| C06 | C07 | C08 | H071 | 120.8° | 120.0° |
| C06 | C07 | C08 | H072 | 120.8° | 120.0° |
| C06 | C07 | C08 | C09 | 178.5° | 85.0° |
| C07 | C06 | C05 | H061 | 120.8° | 120.0° |
| C07 | C06 | C05 | H062 | 120.8° | 120.0° |
| C07 | C06 | C05 | C18 | 168.8° | 63.4° |
| C06 | C07 | C08 | C17 | 0.9° | 95.0° |
| C07 | C06 | H061 | H062 | 117.5° | 120.0° |
| C06 | C07 | H071 | H072 | 117.5° | 120.0° |
| C07 | C06 | C05 | H1 | 101.2° | 55.8° |
| C07 | C08 | C09 | C17 | 177.6° | 180.0° |
| C07 | C08 | C09 | C10 | 2.8° | 0.1° |
| C07 | C08 | C17 | C16 | 178.4° | 179.5° |
| C08 | C07 | C06 | C05 | 84.5° | 180.0° |
| C07 | C08 | C09 | C14 | 179.4° | 180.0° |
| C07 | C08 | C17 | H171 | 1.6° | 0.5° |
| C08 | C07 | C06 | H061 | 154.6° | 60.0° |
| C08 | C07 | C06 | H062 | 36.3° | 60.0° |
| C08 | C07 | H071 | H072 | 117.6° | 120.0° |
| C08 | C09 | C10 | C14 | 177.9° | 179.9° |
| C08 | C09 | C10 | C11 | 179.3° | 179.7° |
| C08 | C09 | C14 | C13 | 179.3° | 179.5° |
| C08 | C09 | C14 | C15 | 2.2° | 0.0° |
| C09 | C08 | C17 | C16 | 0.5° | 0.4° |
| C08 | C09 | C10 | H101 | 0.7° | 0.1° |
| C09 | C08 | C17 | H171 | 179.5° | 179.5° |
| C09 | C08 | C07 | H071 | 57.7° | 35.0° |
| C09 | C08 | C07 | H072 | 60.7° | 155.0° |
| C09 | C10 | C11 | H101 | 180.0° | 179.8° |
| C09 | C10 | C11 | C12 | 1.2° | 0.0° |
| C10 | C09 | C14 | C13 | 1.5° | 0.4° |
| C10 | C09 | C14 | C15 | 180.0° | 180.0° |
| C10 | C09 | C08 | C17 | 179.6° | 180.0° |
| C09 | C10 | C11 | H111 | 178.8° | 179.9° |
| C10 | C11 | C12 | H111 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.9° | 0.0° |
| C11 | C10 | C09 | C14 | 1.4° | 0.2° |
| C10 | C11 | C12 | H121 | 179.1° | 180.0° |
| C11 | C12 | C13 | H121 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.8° | 0.3° |
| C12 | C11 | C10 | H101 | 178.8° | 179.8° |
| C11 | C12 | C13 | H131 | 179.2° | 179.8° |
| C12 | C13 | C14 | H131 | 180.0° | 179.5° |
| C12 | C13 | C14 | C15 | 179.7° | 180.0° |
| C12 | C13 | C14 | C09 | 1.1° | 0.4° |
| C13 | C12 | C11 | H111 | 179.1° | 180.0° |
| C13 | C14 | C15 | C09 | 178.7° | 179.5° |
| C13 | C14 | C15 | C16 | 180.0° | 180.0° |
| C14 | C13 | C12 | H121 | 179.2° | 179.8° |
| C13 | C14 | C15 | H151 | 0.0° | 1.0° |
| C14 | C15 | C16 | H151 | 180.0° | 179.0° |
| C14 | C15 | C16 | C17 | 0.1° | 1.0° |
| C14 | C15 | C16 | H161 | 179.9° | 180.0° |
| C15 | C14 | C13 | H131 | 0.2° | 0.5° |
| C15 | C16 | C17 | H161 | 180.0° | 179.0° |
| C15 | C16 | C17 | C08 | 0.3° | 1.0° |
| C16 | C15 | C14 | C09 | 1.3° | 0.5° |
| C15 | C16 | C17 | H171 | 179.8° | 179.9° |
| C16 | C17 | C08 | H171 | 180.0° | 179.1° |
| C17 | C16 | C15 | H151 | 179.9° | 180.0° |
| C06 | C05 | C18 | H1 | 90.0° | 119.2° |
| C06 | C05 | C18 | C19 | 179.6° | 104.2° |
| C06 | C05 | C04 | H041 | 0.6° | 75.8° |
| C05 | C06 | H061 | H062 | 117.5° | 120.0° |
| C05 | C06 | C07 | H071 | 154.7° | 60.0° |
| C05 | C06 | C07 | H072 | 36.3° | 60.0° |
| C06 | C05 | C18 | H181 | 0.4° | 75.8° |
| C05 | C18 | C19 | H181 | 180.0° | 180.0° |
| C05 | C18 | C19 | N02 | 0.8° | 0.4° |
| C18 | C05 | C04 | H041 | 179.4° | 163.8° |
| C18 | C05 | C06 | H061 | 48.0° | 56.6° |
| C18 | C05 | C06 | H062 | 70.4° | 176.6° |
| C05 | C18 | C19 | H191 | 179.2° | 179.7° |
| C18 | C19 | N02 | H191 | 180.0° | 180.0° |
| C19 | C18 | C05 | H1 | 90.4° | 136.6° |
| C19 | N02 | C01 | H011 | 0.5° | 90.3° |
| C19 | N02 | C01 | H012 | 119.5° | 29.7° |
| C19 | N02 | C01 | H013 | 120.6° | 149.7° |
| C19 | N02 | C03 | H031 | 178.3° | 162.1° |
| N02 | C19 | C18 | H181 | 179.2° | 179.7° |
| C17 | C08 | C09 | C14 | 1.8° | 0.1° |
| C08 | C17 | C16 | H161 | 179.8° | 180.0° |
| C17 | C08 | C07 | H071 | 119.9° | 145.0° |
| C17 | C08 | C07 | H072 | 121.7° | 25.0° |
| C14 | C09 | C10 | H101 | 178.6° | 180.0° |
| C09 | C14 | C13 | H131 | 178.8° | 180.0° |
| C09 | C14 | C15 | H151 | 178.7° | 179.5° |
| H101 | C10 | C11 | H111 | 1.2° | 0.3° |
| H111 | C11 | C12 | H121 | 0.9° | 0.1° |
| H121 | C12 | C13 | H131 | 0.8° | 0.3° |
| H161 | C16 | C17 | H171 | 0.2° | 1.0° |
| H161 | C16 | C15 | H151 | 0.1° | 1.0° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H031 | C03 | C04 | H041 | 0.4° | 0.0° |
| H041 | C04 | C05 | H1 | 89.4° | 43.4° |
| H061 | C06 | C07 | H071 | 33.8° | 180.0° |
| H061 | C06 | C07 | H072 | 84.6° | 60.0° |
| H061 | C06 | C05 | H1 | 138.0° | 175.8° |
| H062 | C06 | C07 | H071 | 84.5° | 60.0° |
| H062 | C06 | C07 | H072 | 157.1° | 180.0° |
| H062 | C06 | C05 | H1 | 19.6° | 64.2° |
| H181 | C18 | C19 | H191 | 0.8° | 0.3° |
| H181 | C18 | C05 | H1 | 89.6° | 43.4° |
