A1L5O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.51Å | 1.53Å | |
| C03 | C02 | doub | 1.39Å | 1.40Å | Aromatic |
| C04 | C03 | sing | 1.36Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.51Å | 1.53Å | |
| C06 | C04 | doub | 1.40Å | 1.42Å | Aromatic |
| C07 | C06 | sing | 1.42Å | 1.42Å | Aromatic |
| C08 | C07 | doub | 1.36Å | 1.39Å | Aromatic |
| O10 | C09 | doub | 1.22Å | 1.18Å | |
| N11 | C09 | sing | 1.35Å | 1.45Å | |
| C12 | N11 | sing | 1.46Å | 1.45Å | |
| C13 | C12 | sing | 1.46Å | 1.53Å | |
| C14 | C13 | sing | 1.54Å | 1.53Å | |
| C15 | C14 | sing | 1.50Å | 1.53Å | |
| C16 | C15 | sing | 1.54Å | 1.53Å | |
| C17 | C16 | sing | 1.54Å | 1.53Å | |
| C18 | C17 | sing | 1.50Å | 1.53Å | |
| C09 | C08 | sing | 1.47Å | 1.53Å | |
| N19 | C08 | sing | 1.38Å | 1.32Å | Aromatic |
| C20 | N19 | sing | 1.37Å | 1.36Å | Aromatic |
| C21 | C20 | doub | 1.39Å | 1.42Å | Aromatic |
| C02 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | C20 | sing | 1.41Å | 1.37Å | Aromatic |
| C12 | C18 | sing | 1.54Å | 1.53Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H053 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| N11 | H111 | sing | 0.97Å | 1.00Å | |
| N19 | H191 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 120.0° | 119.7° |
| C01 | C02 | C21 | 120.0° | 119.7° |
| C02 | C01 | H012 | 109.5° | 109.4° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C03 | C04 | 119.9° | 120.6° |
| C03 | C02 | C21 | 120.0° | 120.6° |
| C02 | C03 | H031 | 120.0° | 119.7° |
| C03 | C04 | C05 | 120.1° | 120.1° |
| C03 | C04 | C06 | 120.1° | 119.9° |
| C04 | C03 | H031 | 120.1° | 119.7° |
| C05 | C04 | C06 | 119.8° | 120.1° |
| C04 | C05 | H052 | 109.5° | 109.4° |
| C04 | C05 | H051 | 109.5° | 109.5° |
| C04 | C05 | H053 | 109.4° | 109.4° |
| C04 | C06 | C07 | 133.9° | 133.4° |
| C04 | C06 | C20 | 120.0° | 119.6° |
| C06 | C07 | C08 | 106.4° | 107.7° |
| C07 | C06 | C20 | 106.1° | 107.0° |
| C06 | C07 | H071 | 126.8° | 126.2° |
| C07 | C08 | C09 | 124.9° | 125.5° |
| C07 | C08 | N19 | 109.0° | 109.1° |
| C08 | C07 | H071 | 126.8° | 126.1° |
| O10 | C09 | N11 | 119.7° | 120.0° |
| O10 | C09 | C08 | 119.9° | 119.9° |
| C09 | N11 | C12 | 118.9° | 120.0° |
| N11 | C09 | C08 | 120.4° | 120.0° |
| C09 | N11 | H111 | 120.6° | 120.0° |
| N11 | C12 | C13 | 109.3° | 108.9° |
| N11 | C12 | C18 | 107.7° | 108.9° |
| N11 | C12 | H121 | 109.1° | 108.9° |
| C12 | N11 | H111 | 120.5° | 120.0° |
| C12 | C13 | C14 | 113.2° | 112.4° |
| C13 | C12 | C18 | 114.3° | 112.4° |
| C12 | C13 | H132 | 108.5° | 108.9° |
| C12 | C13 | H131 | 108.5° | 108.9° |
| C13 | C12 | H121 | 108.1° | 108.9° |
| C13 | C14 | C15 | 112.9° | 108.6° |
| C14 | C13 | H132 | 108.5° | 109.0° |
| C14 | C13 | H131 | 108.5° | 108.8° |
| C13 | C14 | H141 | 108.6° | 109.7° |
| C13 | C14 | H142 | 108.6° | 109.6° |
| C14 | C15 | C16 | 112.8° | 112.5° |
| C14 | C15 | H151 | 108.6° | 108.9° |
| C14 | C15 | H152 | 108.6° | 108.9° |
| C15 | C14 | H141 | 108.6° | 109.6° |
| C15 | C14 | H142 | 108.6° | 109.7° |
| C15 | C16 | C17 | 112.9° | 112.8° |
| C16 | C15 | H151 | 108.6° | 108.9° |
| C16 | C15 | H152 | 108.6° | 108.8° |
| C15 | C16 | H161 | 108.6° | 108.9° |
| C15 | C16 | H162 | 108.6° | 108.8° |
| C16 | C17 | C18 | 112.5° | 112.5° |
| C16 | C17 | H171 | 108.7° | 108.9° |
| C16 | C17 | H172 | 108.7° | 108.9° |
| C17 | C16 | H161 | 108.6° | 108.8° |
| C17 | C16 | H162 | 108.6° | 108.8° |
| C17 | C18 | C12 | 114.2° | 108.5° |
| C18 | C17 | H171 | 108.7° | 108.9° |
| C18 | C17 | H172 | 108.7° | 108.7° |
| C17 | C18 | H181 | 108.3° | 109.7° |
| C17 | C18 | H182 | 108.3° | 109.6° |
| C09 | C08 | N19 | 126.1° | 125.4° |
| C08 | N19 | C20 | 109.5° | 108.8° |
| C08 | N19 | H191 | 125.3° | 125.6° |
| N19 | C20 | C21 | 131.1° | 133.2° |
| N19 | C20 | C06 | 109.0° | 107.4° |
| C20 | N19 | H191 | 125.2° | 125.6° |
| C20 | C21 | C02 | 120.0° | 119.9° |
| C21 | C20 | C06 | 119.9° | 119.4° |
| C20 | C21 | H211 | 120.0° | 120.1° |
| C02 | C21 | H211 | 120.0° | 120.1° |
| C18 | C12 | H121 | 108.1° | 108.8° |
| C12 | C18 | H181 | 108.3° | 109.6° |
| C12 | C18 | H182 | 108.3° | 109.6° |
| H132 | C13 | H131 | 109.5° | 108.9° |
| H151 | C15 | H152 | 109.5° | 108.8° |
| H171 | C17 | H172 | 109.5° | 108.8° |
| H012 | C01 | H013 | 109.5° | 109.4° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H052 | C05 | H051 | 109.5° | 109.5° |
| H052 | C05 | H053 | 109.5° | 109.5° |
| H051 | C05 | H053 | 109.5° | 109.5° |
| H141 | C14 | H142 | 109.5° | 109.7° |
| H161 | C16 | H162 | 109.5° | 108.7° |
| H181 | C18 | H182 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | C21 | 179.9° | 180.0° |
| C01 | C02 | C03 | C04 | 180.0° | 179.9° |
| C01 | C02 | C21 | C20 | 179.9° | 180.0° |
| C01 | C02 | C21 | H211 | 0.1° | 0.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C02 | C01 | H013 | H011 | 120.0° | 120.1° |
| C01 | C02 | C03 | H031 | 0.0° | 0.0° |
| C02 | C03 | C04 | H031 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 180.0° | 180.0° |
| C02 | C03 | C04 | C06 | 0.2° | 0.2° |
| C03 | C02 | C21 | C20 | 0.2° | 0.0° |
| C03 | C02 | C21 | H211 | 179.8° | 180.0° |
| C03 | C02 | C01 | H012 | 90.1° | 90.0° |
| C03 | C02 | C01 | H013 | 150.0° | 30.0° |
| C03 | C02 | C01 | H011 | 30.0° | 150.0° |
| C03 | C04 | C05 | C06 | 179.8° | 179.8° |
| C03 | C04 | C06 | C07 | 180.0° | 180.0° |
| C04 | C03 | C02 | C21 | 0.1° | 0.0° |
| C03 | C04 | C06 | C20 | 0.3° | 0.5° |
| C03 | C04 | C05 | H052 | 89.9° | 90.0° |
| C03 | C04 | C05 | H051 | 150.1° | 150.0° |
| C03 | C04 | C05 | H053 | 30.1° | 30.0° |
| C05 | C04 | C06 | C07 | 0.2° | 0.3° |
| C05 | C04 | C06 | C20 | 179.9° | 179.7° |
| C05 | C04 | C03 | H031 | 0.0° | 0.1° |
| C04 | C05 | H052 | H051 | 120.0° | 120.0° |
| C04 | C05 | H052 | H053 | 120.0° | 120.0° |
| C04 | C05 | H051 | H053 | 120.0° | 120.0° |
| C04 | C06 | C07 | C20 | 179.7° | 179.5° |
| C04 | C06 | C07 | C08 | 179.8° | 180.0° |
| C04 | C06 | C20 | N19 | 179.8° | 179.7° |
| C04 | C06 | C20 | C21 | 0.3° | 0.6° |
| C06 | C04 | C03 | H031 | 179.8° | 179.7° |
| C06 | C04 | C05 | H052 | 89.9° | 90.3° |
| C06 | C04 | C05 | H051 | 30.1° | 29.8° |
| C06 | C04 | C05 | H053 | 150.1° | 149.7° |
| C04 | C06 | C07 | H071 | 0.2° | 0.0° |
| C06 | C07 | C08 | H071 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 179.8° | 179.9° |
| C06 | C07 | C08 | N19 | 0.1° | 0.8° |
| C07 | C06 | C20 | N19 | 0.1° | 0.1° |
| C07 | C06 | C20 | C21 | 179.9° | 179.9° |
| C07 | C08 | C09 | O10 | 10.9° | 0.1° |
| C07 | C08 | C09 | N11 | 168.6° | 180.0° |
| C07 | C08 | C09 | N19 | 179.7° | 179.1° |
| C07 | C08 | N19 | C20 | 0.0° | 0.7° |
| C08 | C07 | C06 | C20 | 0.1° | 0.5° |
| C07 | C08 | N19 | H191 | 180.0° | 179.9° |
| O10 | C09 | N11 | C08 | 179.5° | 179.9° |
| O10 | C09 | N11 | C12 | 0.0° | 0.0° |
| O10 | C09 | C08 | N19 | 169.4° | 179.1° |
| O10 | C09 | N11 | H111 | 180.0° | 180.0° |
| C09 | N11 | C12 | H111 | 180.0° | 180.0° |
| C09 | N11 | C12 | C13 | 118.9° | 155.0° |
| N11 | C09 | C08 | N19 | 11.1° | 1.0° |
| C09 | N11 | C12 | C18 | 116.3° | 82.1° |
| C09 | N11 | C12 | H121 | 0.9° | 36.4° |
| N11 | C12 | C13 | C18 | 120.8° | 120.8° |
| N11 | C12 | C13 | H121 | 118.7° | 118.7° |
| N11 | C12 | C13 | C14 | 62.6° | 177.3° |
| N11 | C12 | C18 | C17 | 141.3° | 159.3° |
| C12 | N11 | C09 | C08 | 179.5° | 180.0° |
| N11 | C12 | C18 | H121 | 117.8° | 118.6° |
| N11 | C12 | C13 | H132 | 176.9° | 56.5° |
| N11 | C12 | C13 | H131 | 58.0° | 62.0° |
| N11 | C12 | C18 | H181 | 98.0° | 39.5° |
| N11 | C12 | C18 | H182 | 20.6° | 81.0° |
| C12 | C13 | C14 | H132 | 120.6° | 120.8° |
| C12 | C13 | C14 | H131 | 120.6° | 120.7° |
| C12 | C13 | C14 | C15 | 93.4° | 80.0° |
| C13 | C12 | C18 | C17 | 19.6° | 79.9° |
| C13 | C12 | C18 | H121 | 120.5° | 120.7° |
| C12 | C13 | H132 | H131 | 118.3° | 118.6° |
| C12 | C13 | C14 | H141 | 146.1° | 39.7° |
| C12 | C13 | C14 | H142 | 27.1° | 160.3° |
| C13 | C12 | C18 | H181 | 140.2° | 160.3° |
| C13 | C12 | C18 | H182 | 101.1° | 39.8° |
| C13 | C12 | N11 | H111 | 61.0° | 25.0° |
| C13 | C14 | C15 | H141 | 120.5° | 119.8° |
| C13 | C14 | C15 | H142 | 120.5° | 119.7° |
| C13 | C14 | C15 | C16 | 67.4° | 94.2° |
| C14 | C13 | C12 | C18 | 58.3° | 61.9° |
| C14 | C13 | H132 | H131 | 118.3° | 118.5° |
| C13 | C14 | C15 | H151 | 53.1° | 145.0° |
| C13 | C14 | C15 | H152 | 172.2° | 26.5° |
| C14 | C13 | C12 | H121 | 178.7° | 58.7° |
| C13 | C14 | H141 | H142 | 118.5° | 120.4° |
| C14 | C15 | C16 | H151 | 120.5° | 120.8° |
| C14 | C15 | C16 | H152 | 120.5° | 120.7° |
| C14 | C15 | C16 | C17 | 57.3° | 41.7° |
| C15 | C14 | C13 | H132 | 27.2° | 159.2° |
| C15 | C14 | C13 | H131 | 146.0° | 40.7° |
| C14 | C15 | H151 | H152 | 118.5° | 118.5° |
| C15 | C14 | H141 | H142 | 118.4° | 120.5° |
| C14 | C15 | C16 | H161 | 177.8° | 79.2° |
| C14 | C15 | C16 | H162 | 63.3° | 162.5° |
| C15 | C16 | C17 | H161 | 120.5° | 120.9° |
| C15 | C16 | C17 | H162 | 120.5° | 120.9° |
| C15 | C16 | C17 | C18 | 84.1° | 41.7° |
| C16 | C15 | H151 | H152 | 118.5° | 118.5° |
| C15 | C16 | C17 | H171 | 36.4° | 79.1° |
| C15 | C16 | C17 | H172 | 155.5° | 162.4° |
| C16 | C15 | C14 | H141 | 172.1° | 25.6° |
| C16 | C15 | C14 | H142 | 53.2° | 146.1° |
| C15 | C16 | H161 | H162 | 118.4° | 118.4° |
| C16 | C17 | C18 | H171 | 120.5° | 120.9° |
| C16 | C17 | C18 | H172 | 120.4° | 120.7° |
| C16 | C17 | C18 | C12 | 85.1° | 94.2° |
| C17 | C16 | C15 | H151 | 63.2° | 162.5° |
| C17 | C16 | C15 | H152 | 177.8° | 79.0° |
| C16 | C17 | H171 | H172 | 118.6° | 118.6° |
| C17 | C16 | H161 | H162 | 118.4° | 118.3° |
| C16 | C17 | C18 | H181 | 154.2° | 146.1° |
| C16 | C17 | C18 | H182 | 35.6° | 25.5° |
| C17 | C18 | C12 | H181 | 120.7° | 119.8° |
| C17 | C18 | C12 | H182 | 120.7° | 119.7° |
| C18 | C17 | H171 | H172 | 118.6° | 118.4° |
| C17 | C18 | C12 | H121 | 100.9° | 40.7° |
| C18 | C17 | C16 | H161 | 155.4° | 162.6° |
| C18 | C17 | C16 | H162 | 36.4° | 79.1° |
| C17 | C18 | H181 | H182 | 117.8° | 120.5° |
| C09 | C08 | N19 | C20 | 179.8° | 179.9° |
| C09 | C08 | C07 | H071 | 0.1° | 0.1° |
| C08 | C09 | N11 | H111 | 0.5° | 0.0° |
| C09 | C08 | N19 | H191 | 0.2° | 0.7° |
| C08 | N19 | C20 | H191 | 180.0° | 179.4° |
| C08 | N19 | C20 | C21 | 179.9° | 179.4° |
| C08 | N19 | C20 | C06 | 0.0° | 0.3° |
| N19 | C08 | C07 | H071 | 179.9° | 179.2° |
| N19 | C20 | C21 | C06 | 179.8° | 179.7° |
| N19 | C20 | C21 | C02 | 179.9° | 180.0° |
| N19 | C20 | C21 | H211 | 0.1° | 0.0° |
| C20 | C21 | C02 | H211 | 180.0° | 180.0° |
| C21 | C20 | N19 | H191 | 0.1° | 0.1° |
| C02 | C21 | C20 | C06 | 0.3° | 0.3° |
| C21 | C02 | C01 | H012 | 90.0° | 90.1° |
| C21 | C02 | C01 | H013 | 29.9° | 150.0° |
| C21 | C02 | C01 | H011 | 150.0° | 30.0° |
| C21 | C02 | C03 | H031 | 179.9° | 179.9° |
| C06 | C20 | C21 | H211 | 179.7° | 179.7° |
| C20 | C06 | C07 | H071 | 179.9° | 179.5° |
| C06 | C20 | N19 | H191 | 179.9° | 179.8° |
| C18 | C12 | C13 | H132 | 62.3° | 177.3° |
| C18 | C12 | C13 | H131 | 178.8° | 58.7° |
| C12 | C18 | C17 | H171 | 35.4° | 26.7° |
| C12 | C18 | C17 | H172 | 154.5° | 145.1° |
| C12 | C18 | H181 | H182 | 117.9° | 120.4° |
| C18 | C12 | N11 | H111 | 63.7° | 97.9° |
| H132 | C13 | C12 | H121 | 58.1° | 62.1° |
| H132 | C13 | C14 | H141 | 93.4° | 81.0° |
| H132 | C13 | C14 | H142 | 147.7° | 39.5° |
| H131 | C13 | C12 | H121 | 60.7° | 179.3° |
| H131 | C13 | C14 | H141 | 25.5° | 160.4° |
| H131 | C13 | C14 | H142 | 93.5° | 79.1° |
| H151 | C15 | C14 | H141 | 67.4° | 95.2° |
| H151 | C15 | C14 | H142 | 173.7° | 25.3° |
| H151 | C15 | C16 | H161 | 57.3° | 41.6° |
| H151 | C15 | C16 | H162 | 176.3° | 76.7° |
| H152 | C15 | C14 | H141 | 51.6° | 146.3° |
| H152 | C15 | C14 | H142 | 67.3° | 93.2° |
| H152 | C15 | C16 | H161 | 61.7° | 160.1° |
| H152 | C15 | C16 | H162 | 57.2° | 41.8° |
| H171 | C17 | C16 | H161 | 84.1° | 41.8° |
| H171 | C17 | C16 | H162 | 156.9° | 160.0° |
| H171 | C17 | C18 | H181 | 85.3° | 93.0° |
| H171 | C17 | C18 | H182 | 156.1° | 146.4° |
| H172 | C17 | C16 | H161 | 34.9° | 76.7° |
| H172 | C17 | C16 | H162 | 84.0° | 41.5° |
| H172 | C17 | C18 | H181 | 33.8° | 25.4° |
| H172 | C17 | C18 | H182 | 84.8° | 95.2° |
| H012 | C01 | H013 | H011 | 120.0° | 120.0° |
| H052 | C05 | H051 | H053 | 120.0° | 120.1° |
| H121 | C12 | C18 | H181 | 19.8° | 79.1° |
| H121 | C12 | C18 | H182 | 138.4° | 160.4° |
| H121 | C12 | N11 | H111 | 179.1° | 143.6° |
