A1L9H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.53Å | 1.53Å | |
| C03 | C02 | sing | 1.53Å | 1.53Å | |
| C04 | C02 | sing | 1.53Å | 1.55Å | |
| C05 | C04 | sing | 1.53Å | 1.54Å | |
| C06 | C05 | sing | 1.53Å | 1.52Å | |
| C07 | C06 | sing | 1.53Å | 1.53Å | |
| C09 | C08 | sing | 1.53Å | 1.52Å | |
| C08 | C07 | sing | 1.53Å | 1.53Å | |
| C10 | C07 | sing | 1.51Å | 1.55Å | |
| O11 | C10 | doub | 1.21Å | 1.23Å | |
| N12 | C10 | sing | 1.35Å | 1.40Å | |
| C13 | N12 | sing | 1.46Å | 1.50Å | |
| C15 | C14 | sing | 1.51Å | 1.52Å | |
| C16 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.53Å | 1.56Å | |
| C21 | C13 | sing | 1.51Å | 1.58Å | |
| O22 | C21 | sing | 1.34Å | 1.26Å | |
| O23 | C21 | doub | 1.21Å | 1.24Å | |
| C04 | C09 | sing | 1.53Å | 1.53Å | |
| C15 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| N12 | H121 | sing | 0.97Å | 1.00Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | 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 | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H033 | 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 | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| O22 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 110.8° | 109.5° |
| C01 | C02 | C04 | 111.8° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.4° | 109.5° |
| C01 | C02 | H021 | 107.1° | 109.5° |
| C03 | C02 | C04 | 112.8° | 109.4° |
| C03 | C02 | H021 | 107.1° | 109.4° |
| C02 | C03 | H033 | 109.5° | 109.5° |
| C02 | C03 | H031 | 109.5° | 109.4° |
| C02 | C03 | H032 | 109.4° | 109.5° |
| C02 | C04 | C05 | 113.4° | 109.4° |
| C02 | C04 | C09 | 112.4° | 109.5° |
| C04 | C02 | H021 | 106.9° | 109.5° |
| C02 | C04 | H041 | 107.2° | 109.5° |
| C04 | C05 | C06 | 114.9° | 109.4° |
| C05 | C04 | C09 | 108.8° | 109.5° |
| C05 | C04 | H041 | 107.3° | 109.5° |
| C04 | C05 | H052 | 108.1° | 109.5° |
| C04 | C05 | H051 | 108.1° | 109.5° |
| C05 | C06 | C07 | 114.7° | 109.5° |
| C06 | C05 | H052 | 108.1° | 109.5° |
| C06 | C05 | H051 | 108.1° | 109.5° |
| C05 | C06 | H062 | 108.2° | 109.5° |
| C05 | C06 | H061 | 108.2° | 109.5° |
| C06 | C07 | C08 | 107.4° | 109.4° |
| C06 | C07 | C10 | 114.6° | 109.5° |
| C07 | C06 | H062 | 108.1° | 109.5° |
| C07 | C06 | H061 | 108.2° | 109.4° |
| C06 | C07 | H071 | 108.4° | 109.5° |
| C09 | C08 | C07 | 114.3° | 109.5° |
| C08 | C09 | C04 | 113.6° | 109.5° |
| C09 | C08 | H081 | 108.3° | 109.5° |
| C09 | C08 | H082 | 108.3° | 109.5° |
| C08 | C09 | H092 | 108.4° | 109.5° |
| C08 | C09 | H091 | 108.4° | 109.5° |
| C08 | C07 | C10 | 109.8° | 109.5° |
| C08 | C07 | H071 | 108.4° | 109.5° |
| C07 | C08 | H081 | 108.3° | 109.5° |
| C07 | C08 | H082 | 108.2° | 109.4° |
| C07 | C10 | O11 | 117.2° | 120.0° |
| C07 | C10 | N12 | 121.7° | 120.0° |
| C10 | C07 | H071 | 108.2° | 109.5° |
| O11 | C10 | N12 | 121.1° | 120.1° |
| C10 | N12 | C13 | 121.6° | 120.0° |
| C10 | N12 | H121 | 119.2° | 120.0° |
| N12 | C13 | C14 | 110.7° | 109.5° |
| N12 | C13 | C21 | 113.6° | 109.5° |
| C13 | N12 | H121 | 119.2° | 120.0° |
| N12 | C13 | H131 | 109.2° | 109.5° |
| C14 | C15 | C16 | 121.1° | 120.0° |
| C15 | C14 | C13 | 115.6° | 109.5° |
| C14 | C15 | C20 | 122.3° | 120.0° |
| C15 | C14 | H142 | 107.9° | 109.5° |
| C15 | C14 | H141 | 107.9° | 109.4° |
| C15 | C16 | C17 | 122.0° | 120.0° |
| C16 | C15 | C20 | 116.7° | 120.0° |
| C15 | C16 | H161 | 119.0° | 120.0° |
| C16 | C17 | C18 | 120.6° | 120.0° |
| C16 | C17 | H171 | 119.7° | 120.1° |
| C17 | C16 | H161 | 119.0° | 120.0° |
| C17 | C18 | C19 | 118.5° | 120.0° |
| C18 | C17 | H171 | 119.7° | 119.9° |
| C17 | C18 | H181 | 120.7° | 120.0° |
| C18 | C19 | C20 | 120.6° | 120.0° |
| C19 | C18 | H181 | 120.7° | 120.0° |
| C18 | C19 | H191 | 119.6° | 120.0° |
| C19 | C20 | C15 | 121.7° | 120.0° |
| C19 | C20 | H201 | 119.2° | 120.0° |
| C20 | C19 | H191 | 119.7° | 120.0° |
| C14 | C13 | C21 | 106.7° | 109.5° |
| C14 | C13 | H131 | 108.4° | 109.4° |
| C13 | C14 | H142 | 107.9° | 109.5° |
| C13 | C14 | H141 | 107.9° | 109.4° |
| C13 | C21 | O22 | 116.9° | 120.0° |
| C13 | C21 | O23 | 116.4° | 120.0° |
| C21 | C13 | H131 | 108.1° | 109.5° |
| O22 | C21 | O23 | 126.8° | 120.0° |
| C21 | O22 | H1 | 109.5° | 117.0° |
| C09 | C04 | H041 | 107.4° | 109.5° |
| C04 | C09 | H092 | 108.4° | 109.5° |
| C04 | C09 | H091 | 108.4° | 109.5° |
| C15 | C20 | H201 | 119.2° | 120.0° |
| H011 | C01 | H012 | 109.5° | 109.4° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.4° |
| H033 | C03 | H031 | 109.5° | 109.5° |
| H033 | C03 | H032 | 109.5° | 109.5° |
| H031 | C03 | H032 | 109.5° | 109.5° |
| H052 | C05 | H051 | 109.5° | 109.5° |
| H062 | C06 | H061 | 109.4° | 109.5° |
| H081 | C08 | H082 | 109.5° | 109.4° |
| H092 | C09 | H091 | 109.5° | 109.4° |
| H142 | C14 | H141 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | C04 | 126.3° | 120.0° |
| C01 | C02 | C03 | H021 | 116.4° | 120.0° |
| C01 | C02 | C04 | H021 | 116.9° | 120.0° |
| C01 | C02 | C04 | C05 | 30.9° | 60.0° |
| C01 | C02 | C04 | C09 | 93.0° | 180.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C01 | C02 | C03 | H033 | 180.0° | 60.0° |
| C01 | C02 | C03 | H031 | 60.0° | 60.0° |
| C01 | C02 | C03 | H032 | 60.0° | 180.0° |
| C01 | C02 | C04 | H041 | 149.2° | 60.0° |
| C03 | C02 | C04 | H021 | 117.4° | 119.9° |
| C03 | C02 | C04 | C05 | 156.7° | 180.0° |
| C03 | C02 | C04 | C09 | 32.7° | 60.0° |
| C03 | C02 | C01 | H011 | 180.0° | 60.0° |
| C03 | C02 | C01 | H012 | 60.0° | 180.0° |
| C03 | C02 | C01 | H013 | 60.0° | 60.0° |
| C02 | C03 | H033 | H031 | 120.0° | 119.9° |
| C02 | C03 | H033 | H032 | 120.0° | 120.0° |
| C02 | C03 | H031 | H032 | 120.0° | 120.1° |
| C03 | C02 | C04 | H041 | 85.1° | 60.0° |
| C02 | C04 | C05 | C09 | 125.9° | 120.0° |
| C02 | C04 | C05 | H041 | 118.2° | 120.0° |
| C02 | C04 | C05 | C06 | 174.5° | 180.0° |
| C02 | C04 | C09 | C08 | 177.1° | 180.0° |
| C02 | C04 | C09 | H041 | 117.7° | 120.0° |
| C04 | C02 | C01 | H011 | 53.2° | 180.0° |
| C04 | C02 | C01 | H012 | 173.3° | 60.0° |
| C04 | C02 | C01 | H013 | 66.8° | 60.0° |
| C04 | C02 | C03 | H033 | 53.8° | 180.0° |
| C04 | C02 | C03 | H031 | 66.3° | 60.0° |
| C04 | C02 | C03 | H032 | 173.8° | 60.0° |
| C02 | C04 | C05 | H052 | 64.7° | 60.0° |
| C02 | C04 | C05 | H051 | 53.7° | 60.0° |
| C02 | C04 | C09 | H092 | 62.3° | 60.0° |
| C02 | C04 | C09 | H091 | 56.5° | 60.0° |
| C04 | C05 | C06 | H052 | 120.8° | 120.0° |
| C04 | C05 | C06 | H051 | 120.8° | 120.0° |
| C04 | C05 | C06 | C07 | 52.1° | 60.0° |
| C05 | C04 | C09 | C08 | 50.6° | 60.1° |
| C05 | C04 | C09 | H041 | 115.8° | 120.1° |
| C05 | C04 | C02 | H021 | 85.9° | 60.0° |
| C04 | C05 | H052 | H051 | 117.5° | 120.0° |
| C04 | C05 | C06 | H062 | 68.7° | 60.0° |
| C04 | C05 | C06 | H061 | 172.9° | 180.0° |
| C05 | C04 | C09 | H092 | 171.2° | 60.0° |
| C05 | C04 | C09 | H091 | 70.0° | 180.0° |
| C05 | C06 | C07 | H062 | 120.8° | 120.1° |
| C05 | C06 | C07 | H061 | 120.8° | 120.0° |
| C05 | C06 | C07 | C08 | 51.6° | 60.0° |
| C05 | C06 | C07 | C10 | 173.9° | 180.0° |
| C06 | C05 | C04 | C09 | 48.6° | 60.0° |
| C06 | C05 | C04 | H041 | 67.3° | 60.0° |
| C06 | C05 | H052 | H051 | 117.5° | 120.0° |
| C05 | C06 | H062 | H061 | 117.6° | 120.0° |
| C05 | C06 | C07 | H071 | 65.2° | 60.0° |
| C06 | C07 | C08 | C09 | 54.3° | 60.0° |
| C06 | C07 | C08 | C10 | 125.2° | 120.0° |
| C06 | C07 | C08 | H071 | 116.9° | 120.0° |
| C06 | C07 | C10 | H071 | 121.0° | 120.0° |
| C06 | C07 | C10 | O11 | 115.0° | 0.3° |
| C06 | C07 | C10 | N12 | 65.2° | 180.0° |
| C07 | C06 | C05 | H052 | 172.9° | 180.0° |
| C07 | C06 | C05 | H051 | 68.7° | 60.0° |
| C07 | C06 | H062 | H061 | 117.6° | 119.9° |
| C06 | C07 | C08 | H081 | 175.0° | 60.0° |
| C06 | C07 | C08 | H082 | 66.4° | 180.0° |
| C09 | C08 | C07 | H081 | 120.7° | 120.1° |
| C09 | C08 | C07 | H082 | 120.7° | 120.0° |
| C09 | C08 | C07 | C10 | 179.4° | 180.0° |
| C08 | C09 | C04 | H092 | 120.6° | 120.0° |
| C08 | C09 | C04 | H091 | 120.6° | 120.0° |
| C08 | C09 | C04 | H041 | 65.2° | 60.0° |
| C09 | C08 | C07 | H071 | 62.6° | 60.0° |
| C09 | C08 | H081 | H082 | 117.8° | 120.0° |
| C08 | C09 | H092 | H091 | 118.1° | 120.0° |
| C08 | C07 | C10 | H071 | 118.1° | 120.0° |
| C08 | C07 | C10 | O11 | 124.1° | 120.3° |
| C08 | C07 | C10 | N12 | 55.7° | 60.1° |
| C07 | C08 | C09 | C04 | 57.0° | 60.0° |
| C08 | C07 | C06 | H062 | 69.2° | 60.0° |
| C08 | C07 | C06 | H061 | 172.4° | 180.0° |
| C07 | C08 | H081 | H082 | 117.8° | 119.9° |
| C07 | C08 | C09 | H092 | 177.6° | 60.0° |
| C07 | C08 | C09 | H091 | 63.6° | 180.0° |
| C07 | C10 | O11 | N12 | 179.8° | 179.6° |
| C07 | C10 | N12 | C13 | 179.6° | 180.0° |
| C07 | C10 | N12 | H121 | 0.4° | 0.1° |
| C10 | C07 | C06 | H062 | 53.1° | 59.9° |
| C10 | C07 | C06 | H061 | 65.3° | 60.0° |
| C10 | C07 | C08 | H081 | 59.8° | 59.9° |
| C10 | C07 | C08 | H082 | 58.7° | 60.0° |
| O11 | C10 | N12 | C13 | 0.2° | 0.3° |
| O11 | C10 | N12 | H121 | 179.8° | 179.7° |
| O11 | C10 | C07 | H071 | 6.0° | 119.7° |
| C10 | N12 | C13 | H121 | 180.0° | 180.0° |
| C10 | N12 | C13 | C14 | 158.9° | 155.0° |
| C10 | N12 | C13 | C21 | 81.0° | 85.0° |
| C10 | N12 | C13 | H131 | 39.7° | 35.0° |
| N12 | C10 | C07 | H071 | 173.8° | 60.0° |
| N12 | C13 | C14 | C15 | 127.3° | 65.0° |
| N12 | C13 | C14 | C21 | 124.1° | 120.0° |
| N12 | C13 | C14 | H131 | 119.7° | 120.0° |
| N12 | C13 | C21 | H131 | 121.3° | 120.1° |
| N12 | C13 | C21 | O22 | 86.5° | 180.0° |
| N12 | C13 | C21 | O23 | 93.2° | 0.0° |
| N12 | C13 | C14 | H142 | 6.4° | 175.0° |
| N12 | C13 | C14 | H141 | 111.8° | 55.0° |
| C14 | C15 | C16 | C20 | 180.0° | 179.7° |
| C14 | C15 | C16 | C17 | 179.9° | 180.0° |
| C14 | C15 | C20 | C19 | 179.8° | 179.9° |
| C15 | C14 | C13 | H142 | 120.9° | 120.0° |
| C15 | C14 | C13 | H141 | 120.9° | 120.0° |
| C15 | C14 | C13 | C21 | 108.6° | 175.0° |
| C15 | C14 | C13 | H131 | 7.7° | 55.0° |
| C14 | C15 | C20 | H201 | 0.2° | 0.0° |
| C15 | C14 | H142 | H141 | 117.2° | 120.0° |
| C14 | C15 | C16 | H161 | 0.0° | 0.0° |
| C15 | C16 | C17 | H161 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.0° | 0.0° |
| C16 | C15 | C20 | C19 | 0.2° | 0.2° |
| C16 | C15 | C14 | C13 | 69.1° | 89.7° |
| C15 | C16 | C17 | H171 | 179.9° | 180.0° |
| C16 | C15 | C20 | H201 | 179.8° | 179.7° |
| C16 | C15 | C14 | H142 | 170.0° | 150.2° |
| C16 | C15 | C14 | H141 | 51.8° | 30.3° |
| C16 | C17 | C18 | H171 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.1° | 0.3° |
| C17 | C16 | C15 | C20 | 0.1° | 0.3° |
| C16 | C17 | C18 | H181 | 180.0° | 180.0° |
| C17 | C18 | C19 | H181 | 180.0° | 179.7° |
| C17 | C18 | C19 | C20 | 0.2° | 0.4° |
| C18 | C17 | C16 | H161 | 180.0° | 180.0° |
| C17 | C18 | C19 | H191 | 179.8° | 179.7° |
| C18 | C19 | C20 | H191 | 180.0° | 179.9° |
| C18 | C19 | C20 | C15 | 0.3° | 0.1° |
| C19 | C18 | C17 | H171 | 179.9° | 179.7° |
| C18 | C19 | C20 | H201 | 179.7° | 180.0° |
| C19 | C20 | C15 | H201 | 180.0° | 179.9° |
| C20 | C19 | C18 | H181 | 179.8° | 179.9° |
| C14 | C13 | C21 | H131 | 116.4° | 119.9° |
| C14 | C13 | C21 | O22 | 151.3° | 60.0° |
| C14 | C13 | C21 | O23 | 29.1° | 120.1° |
| C13 | C14 | C15 | C20 | 110.9° | 90.0° |
| C14 | C13 | N12 | H121 | 21.1° | 25.0° |
| C13 | C14 | H142 | H141 | 117.2° | 120.0° |
| C13 | C21 | O22 | O23 | 179.6° | 180.0° |
| C21 | C13 | N12 | H121 | 99.0° | 95.0° |
| C21 | C13 | C14 | H142 | 130.5° | 55.0° |
| C21 | C13 | C14 | H141 | 12.3° | 65.0° |
| C13 | C21 | O22 | H1 | 179.7° | 179.9° |
| O22 | C21 | C13 | H131 | 34.9° | 59.9° |
| O23 | C21 | C13 | H131 | 145.5° | 120.0° |
| O23 | C21 | O22 | H1 | 0.0° | 0.0° |
| C09 | C04 | C02 | H021 | 150.1° | 60.0° |
| C09 | C04 | C05 | H052 | 169.4° | 180.0° |
| C09 | C04 | C05 | H051 | 72.2° | 59.9° |
| C04 | C09 | C08 | H081 | 177.7° | 60.0° |
| C04 | C09 | C08 | H082 | 63.7° | 180.0° |
| C04 | C09 | H092 | H091 | 118.2° | 120.0° |
| C20 | C15 | C14 | H142 | 10.0° | 30.1° |
| C20 | C15 | C14 | H141 | 128.3° | 150.0° |
| C20 | C15 | C16 | H161 | 179.9° | 179.7° |
| C15 | C20 | C19 | H191 | 179.7° | 180.0° |
| H121 | N12 | C13 | H131 | 140.3° | 144.9° |
| H131 | C13 | C14 | H142 | 113.2° | 65.0° |
| H131 | C13 | C14 | H141 | 128.6° | 175.0° |
| H171 | C17 | C16 | H161 | 0.0° | 0.0° |
| H171 | C17 | C18 | H181 | 0.1° | 0.0° |
| H201 | C20 | C19 | H191 | 0.3° | 0.1° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H011 | C01 | C02 | H021 | 63.5° | 60.0° |
| H012 | C01 | C02 | H021 | 56.5° | 60.0° |
| H013 | C01 | C02 | H021 | 176.5° | 180.0° |
| H021 | C02 | C03 | H033 | 63.5° | 60.0° |
| H021 | C02 | C03 | H031 | 176.4° | 180.0° |
| H021 | C02 | C03 | H032 | 56.5° | 60.0° |
| H021 | C02 | C04 | H041 | 32.3° | 180.0° |
| H033 | C03 | H031 | H032 | 120.0° | 120.0° |
| H041 | C04 | C05 | H052 | 53.5° | 60.0° |
| H041 | C04 | C05 | H051 | 171.9° | 180.0° |
| H041 | C04 | C09 | H092 | 55.4° | 180.0° |
| H041 | C04 | C09 | H091 | 174.2° | 60.0° |
| H052 | C05 | C06 | H062 | 52.1° | 60.0° |
| H052 | C05 | C06 | H061 | 66.3° | 60.0° |
| H051 | C05 | C06 | H062 | 170.5° | 180.0° |
| H051 | C05 | C06 | H061 | 52.1° | 60.0° |
| H062 | C06 | C07 | H071 | 174.0° | 179.9° |
| H061 | C06 | C07 | H071 | 55.6° | 60.0° |
| H071 | C07 | C08 | H081 | 58.1° | 180.0° |
| H071 | C07 | C08 | H082 | 176.7° | 60.0° |
| H081 | C08 | C09 | H092 | 61.7° | 180.0° |
| H081 | C08 | C09 | H091 | 57.1° | 60.0° |
| H082 | C08 | C09 | H092 | 56.9° | 60.0° |
| H082 | C08 | C09 | H091 | 175.7° | 60.0° |
| H181 | C18 | C19 | H191 | 0.2° | 0.0° |
