A1LYL
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 | 1.42Å | Aromatic |
| C04 | C03 | sing | 1.41Å | 1.38Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.40Å | Aromatic |
| C08 | C07 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | O09 | sing | 1.43Å | 1.40Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| N12 | C11 | sing | 1.47Å | 1.45Å | |
| C13 | N12 | sing | 1.47Å | 1.45Å | |
| C14 | N12 | sing | 1.47Å | 1.45Å | |
| O09 | C08 | sing | 1.36Å | 1.41Å | |
| C15 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.39Å | 1.42Å | Aromatic |
| C16 | C05 | doub | 1.40Å | 1.38Å | Aromatic |
| N17 | C16 | sing | 1.38Å | 1.36Å | Aromatic |
| C05 | C04 | sing | 1.47Å | 1.46Å | Aromatic |
| C18 | C04 | doub | 1.40Å | 1.42Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| N20 | C19 | doub | 1.32Å | 1.33Å | Aromatic |
| C02 | N20 | sing | 1.32Å | 1.32Å | Aromatic |
| C03 | N17 | sing | 1.38Å | 1.36Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.42Å | Aromatic |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H133 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H143 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| N17 | H171 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 118.9° | 119.7° |
| C01 | C02 | N20 | 119.2° | 119.7° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.4° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C03 | C04 | 118.5° | 118.5° |
| C03 | C02 | N20 | 121.9° | 120.6° |
| C02 | C03 | N17 | 132.3° | 133.2° |
| C03 | C04 | C05 | 105.9° | 106.6° |
| C03 | C04 | C18 | 118.2° | 118.7° |
| C04 | C03 | N17 | 109.2° | 108.2° |
| C06 | C07 | C08 | 120.2° | 120.3° |
| C07 | C06 | C05 | 119.8° | 119.9° |
| C07 | C06 | H061 | 120.1° | 120.1° |
| C06 | C07 | H071 | 119.9° | 119.8° |
| C07 | C08 | O09 | 119.9° | 119.9° |
| C07 | C08 | C15 | 119.9° | 120.4° |
| C08 | C07 | H071 | 119.9° | 119.9° |
| O09 | C10 | C11 | 108.4° | 109.4° |
| C10 | O09 | C08 | 114.7° | 116.9° |
| O09 | C10 | H102 | 109.7° | 109.5° |
| O09 | C10 | H101 | 109.7° | 109.5° |
| C10 | C11 | N12 | 110.7° | 109.4° |
| C11 | C10 | H102 | 109.7° | 109.5° |
| C11 | C10 | H101 | 109.7° | 109.5° |
| C10 | C11 | H112 | 109.1° | 109.5° |
| C10 | C11 | H111 | 109.1° | 109.5° |
| C11 | N12 | C13 | 109.7° | 111.0° |
| C11 | N12 | C14 | 109.4° | 111.0° |
| N12 | C11 | H112 | 109.2° | 109.5° |
| N12 | C11 | H111 | 109.1° | 109.5° |
| C13 | N12 | C14 | 109.8° | 111.0° |
| N12 | C13 | H132 | 109.5° | 109.4° |
| N12 | C13 | H131 | 109.4° | 109.5° |
| N12 | C13 | H133 | 109.5° | 109.4° |
| N12 | C14 | H141 | 109.5° | 109.5° |
| N12 | C14 | H142 | 109.5° | 109.5° |
| N12 | C14 | H143 | 109.5° | 109.5° |
| O09 | C08 | C15 | 120.3° | 119.8° |
| C08 | C15 | C16 | 120.0° | 120.0° |
| C08 | C15 | H151 | 120.0° | 120.0° |
| C06 | C05 | C16 | 120.1° | 120.0° |
| C06 | C05 | C04 | 133.7° | 133.5° |
| C05 | C06 | H061 | 120.1° | 120.0° |
| C05 | C16 | N17 | 109.1° | 108.4° |
| C16 | C05 | C04 | 106.2° | 106.4° |
| C05 | C16 | C15 | 120.0° | 119.4° |
| C16 | N17 | C03 | 109.6° | 110.3° |
| N17 | C16 | C15 | 130.9° | 132.2° |
| C16 | N17 | H171 | 125.2° | 124.9° |
| C05 | C04 | C18 | 135.8° | 134.6° |
| C04 | C18 | C19 | 119.7° | 118.7° |
| C04 | C18 | H181 | 120.1° | 120.6° |
| C18 | C19 | N20 | 120.6° | 121.1° |
| C19 | C18 | H181 | 120.1° | 120.7° |
| C18 | C19 | H191 | 119.7° | 119.5° |
| C19 | N20 | C02 | 121.0° | 122.4° |
| N20 | C19 | H191 | 119.7° | 119.5° |
| C03 | N17 | H171 | 125.2° | 124.9° |
| C16 | C15 | H151 | 120.0° | 120.0° |
| H102 | C10 | H101 | 109.5° | 109.5° |
| H132 | C13 | H131 | 109.5° | 109.5° |
| H132 | C13 | H133 | 109.4° | 109.4° |
| H131 | C13 | H133 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.4° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.4° |
| H112 | C11 | H111 | 109.5° | 109.5° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H141 | C14 | H143 | 109.4° | 109.5° |
| H142 | C14 | H143 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | N20 | 180.0° | 179.9° |
| C01 | C02 | C03 | C04 | 179.9° | 180.0° |
| C01 | C02 | N20 | C19 | 179.9° | 180.0° |
| C01 | C02 | C03 | N17 | 0.1° | 0.1° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C03 | C04 | N17 | 180.0° | 180.0° |
| C02 | C03 | N17 | C16 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 180.0° | 180.0° |
| C02 | C03 | C04 | C18 | 0.0° | 0.1° |
| C03 | C02 | N20 | C19 | 0.1° | 0.1° |
| C03 | C02 | C01 | H013 | 180.0° | 89.9° |
| C03 | C02 | C01 | H011 | 60.0° | 30.1° |
| C03 | C02 | C01 | H012 | 60.0° | 150.1° |
| C02 | C03 | N17 | H171 | 0.0° | 0.0° |
| C03 | C04 | C05 | C06 | 179.8° | 180.0° |
| C03 | C04 | C05 | C16 | 0.1° | 0.0° |
| C04 | C03 | N17 | C16 | 0.0° | 0.0° |
| C03 | C04 | C05 | C18 | 179.9° | 179.9° |
| C03 | C04 | C18 | C19 | 0.1° | 0.0° |
| C04 | C03 | C02 | N20 | 0.1° | 0.1° |
| C03 | C04 | C18 | H181 | 179.9° | 180.0° |
| C04 | C03 | N17 | H171 | 180.0° | 179.9° |
| C06 | C07 | C08 | H071 | 180.0° | 179.9° |
| C06 | C07 | C08 | O09 | 179.8° | 180.0° |
| C06 | C07 | C08 | C15 | 0.0° | 0.1° |
| C07 | C06 | C05 | H061 | 180.0° | 179.9° |
| C07 | C06 | C05 | C16 | 0.2° | 0.0° |
| C07 | C06 | C05 | C04 | 179.9° | 180.0° |
| C07 | C08 | O09 | C10 | 179.8° | 0.0° |
| C07 | C08 | O09 | C15 | 179.8° | 179.9° |
| C08 | C07 | C06 | C05 | 0.1° | 0.0° |
| C07 | C08 | C15 | C16 | 0.1° | 0.1° |
| C07 | C08 | C15 | H151 | 179.9° | 179.7° |
| C08 | C07 | C06 | H061 | 179.9° | 180.0° |
| O09 | C10 | C11 | H102 | 119.8° | 120.0° |
| O09 | C10 | C11 | H101 | 119.8° | 120.0° |
| O09 | C10 | C11 | N12 | 100.1° | 65.0° |
| C10 | O09 | C08 | C15 | 0.5° | 180.0° |
| O09 | C10 | H102 | H101 | 120.5° | 120.0° |
| O09 | C10 | C11 | H112 | 20.1° | 175.0° |
| O09 | C10 | C11 | H111 | 139.7° | 55.0° |
| C10 | C11 | N12 | H112 | 120.2° | 120.0° |
| C10 | C11 | N12 | H111 | 120.2° | 120.0° |
| C10 | C11 | N12 | C13 | 80.5° | 170.0° |
| C10 | C11 | N12 | C14 | 159.0° | 66.1° |
| C11 | C10 | O09 | C08 | 123.7° | 180.0° |
| C11 | C10 | H102 | H101 | 120.5° | 120.0° |
| C10 | C11 | H112 | H111 | 119.4° | 120.1° |
| C11 | N12 | C13 | C14 | 120.3° | 123.9° |
| N12 | C11 | C10 | H102 | 140.0° | 175.0° |
| N12 | C11 | C10 | H101 | 19.7° | 55.0° |
| C11 | N12 | C13 | H132 | 180.0° | 60.0° |
| C11 | N12 | C13 | H131 | 60.0° | 180.0° |
| C11 | N12 | C13 | H133 | 60.0° | 60.0° |
| N12 | C11 | H112 | H111 | 119.4° | 120.0° |
| C11 | N12 | C14 | H141 | 180.0° | 60.0° |
| C11 | N12 | C14 | H142 | 60.0° | 180.0° |
| C11 | N12 | C14 | H143 | 60.0° | 60.1° |
| N12 | C13 | H132 | H131 | 120.0° | 120.0° |
| N12 | C13 | H132 | H133 | 120.0° | 119.9° |
| N12 | C13 | H131 | H133 | 120.0° | 120.0° |
| C13 | N12 | C11 | H112 | 39.7° | 70.0° |
| C13 | N12 | C11 | H111 | 159.4° | 50.0° |
| C13 | N12 | C14 | H141 | 59.6° | 63.9° |
| C13 | N12 | C14 | H142 | 60.4° | 56.1° |
| C13 | N12 | C14 | H143 | 179.5° | 176.0° |
| C14 | N12 | C13 | H132 | 59.7° | 176.1° |
| C14 | N12 | C13 | H131 | 179.7° | 56.1° |
| C14 | N12 | C13 | H133 | 60.3° | 64.0° |
| C14 | N12 | C11 | H112 | 80.8° | 53.9° |
| C14 | N12 | C11 | H111 | 38.9° | 173.9° |
| N12 | C14 | H141 | H142 | 120.0° | 120.0° |
| N12 | C14 | H141 | H143 | 120.0° | 120.0° |
| N12 | C14 | H142 | H143 | 120.0° | 119.9° |
| O09 | C08 | C15 | C16 | 179.9° | 180.0° |
| C08 | O09 | C10 | H102 | 3.9° | 60.0° |
| C08 | O09 | C10 | H101 | 116.4° | 60.0° |
| O09 | C08 | C15 | H151 | 0.1° | 0.3° |
| O09 | C08 | C07 | H071 | 0.2° | 0.1° |
| C08 | C15 | C16 | C05 | 0.1° | 0.0° |
| C08 | C15 | C16 | N17 | 180.0° | 180.0° |
| C08 | C15 | C16 | H151 | 180.0° | 179.7° |
| C15 | C08 | C07 | H071 | 180.0° | 180.0° |
| C06 | C05 | C16 | C04 | 179.9° | 180.0° |
| C06 | C05 | C16 | N17 | 179.8° | 180.0° |
| C06 | C05 | C04 | C18 | 0.1° | 0.0° |
| C06 | C05 | C16 | C15 | 0.1° | 0.0° |
| C05 | C06 | C07 | H071 | 179.9° | 180.0° |
| C05 | C16 | N17 | C15 | 179.9° | 180.0° |
| C16 | C05 | C04 | C18 | 179.9° | 180.0° |
| C05 | C16 | N17 | C03 | 0.0° | 0.0° |
| C05 | C16 | C15 | H151 | 180.0° | 179.7° |
| C16 | C05 | C06 | H061 | 179.8° | 179.9° |
| C05 | C16 | N17 | H171 | 180.0° | 180.0° |
| N17 | C16 | C05 | C04 | 0.1° | 0.0° |
| C16 | N17 | C03 | H171 | 180.0° | 179.9° |
| N17 | C16 | C15 | H151 | 0.0° | 0.3° |
| C05 | C04 | C18 | C19 | 180.0° | 180.0° |
| C05 | C04 | C03 | N17 | 0.0° | 0.0° |
| C04 | C05 | C16 | C15 | 180.0° | 180.0° |
| C04 | C05 | C06 | H061 | 0.0° | 0.0° |
| C05 | C04 | C18 | H181 | 0.1° | 0.1° |
| C04 | C18 | C19 | H181 | 180.0° | 179.9° |
| C04 | C18 | C19 | N20 | 0.1° | 0.0° |
| C18 | C04 | C03 | N17 | 179.9° | 180.0° |
| C04 | C18 | C19 | H191 | 179.9° | 180.0° |
| C18 | C19 | N20 | H191 | 180.0° | 180.0° |
| C18 | C19 | N20 | C02 | 0.1° | 0.1° |
| N20 | C19 | C18 | H181 | 179.9° | 180.0° |
| N20 | C02 | C03 | N17 | 179.9° | 180.0° |
| N20 | C02 | C01 | H013 | 0.0° | 90.0° |
| N20 | C02 | C01 | H011 | 120.0° | 150.0° |
| N20 | C02 | C01 | H012 | 120.0° | 30.0° |
| C02 | N20 | C19 | H191 | 179.9° | 180.0° |
| C03 | N17 | C16 | C15 | 180.0° | 180.0° |
| C15 | C16 | N17 | H171 | 0.0° | 0.0° |
| H102 | C10 | C11 | H112 | 99.8° | 55.0° |
| H102 | C10 | C11 | H111 | 19.8° | 65.0° |
| H101 | C10 | C11 | H112 | 139.9° | 65.0° |
| H101 | C10 | C11 | H111 | 100.5° | 175.0° |
| H132 | C13 | H131 | H133 | 120.0° | 120.0° |
| H013 | C01 | H011 | H012 | 120.0° | 120.0° |
| H061 | C06 | C07 | H071 | 0.1° | 0.1° |
| H141 | C14 | H142 | H143 | 119.9° | 120.0° |
| H181 | C18 | C19 | H191 | 0.1° | 0.1° |
