A1L3C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C12 | sing | 1.53Å | 1.52Å | |
| C14 | C12 | sing | 1.53Å | 1.52Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| O02 | C10 | doub | 1.21Å | 1.18Å | |
| C11 | C10 | sing | 1.51Å | 1.52Å | |
| C10 | N03 | sing | 1.35Å | 1.45Å | |
| N03 | C07 | sing | 1.40Å | 1.45Å | |
| C17 | C16 | trip | 1.17Å | 1.18Å | |
| C06 | C01 | doub | 1.40Å | 1.38Å | Aromatic |
| C06 | C05 | sing | 1.37Å | 1.41Å | Aromatic |
| C07 | C01 | sing | 1.46Å | 1.45Å | Aromatic |
| C07 | N01 | doub | 1.31Å | 1.24Å | Aromatic |
| C01 | C02 | sing | 1.41Å | 1.49Å | Aromatic |
| C05 | C04 | doub | 1.39Å | 1.41Å | Aromatic |
| N01 | N02 | sing | 1.40Å | 1.27Å | Aromatic |
| C16 | C08 | sing | 1.47Å | 1.52Å | |
| C02 | N02 | sing | 1.37Å | 1.42Å | Aromatic |
| C02 | C03 | doub | 1.40Å | 1.35Å | Aromatic |
| N02 | C08 | sing | 1.47Å | 1.45Å | |
| F01 | C09 | sing | 1.40Å | 1.36Å | |
| C04 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C03 | O01 | sing | 1.36Å | 1.39Å | |
| O01 | C09 | sing | 1.43Å | 1.39Å | |
| C09 | F02 | sing | 1.40Å | 1.36Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.05Å | 1.06Å | |
| N03 | H8 | sing | 0.97Å | 1.00Å | |
| C04 | H9 | sing | 1.08Å | 1.08Å | |
| C05 | H10 | sing | 1.08Å | 1.08Å | |
| C06 | H11 | sing | 1.08Å | 1.08Å | |
| C08 | H12 | sing | 1.09Å | 1.10Å | |
| C08 | H13 | sing | 1.09Å | 1.10Å | |
| C09 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C12 | C14 | 109.5° | 109.5° |
| C15 | C12 | C11 | 109.5° | 109.5° |
| C15 | C12 | C13 | 109.7° | 109.5° |
| C12 | C15 | H4 | 109.5° | 109.4° |
| C12 | C15 | H5 | 109.5° | 109.5° |
| C12 | C15 | H6 | 109.4° | 109.5° |
| C14 | C12 | C11 | 109.1° | 109.5° |
| C14 | C12 | C13 | 109.5° | 109.5° |
| C12 | C14 | H17 | 109.5° | 109.4° |
| C12 | C14 | H18 | 109.5° | 109.5° |
| C12 | C14 | H19 | 109.5° | 109.5° |
| C11 | C12 | C13 | 109.6° | 109.5° |
| C12 | C11 | C10 | 110.2° | 109.5° |
| C12 | C11 | H15 | 109.3° | 109.5° |
| C12 | C11 | H16 | 109.3° | 109.5° |
| C12 | C13 | H1 | 109.5° | 109.5° |
| C12 | C13 | H2 | 109.5° | 109.5° |
| C12 | C13 | H3 | 109.5° | 109.5° |
| O02 | C10 | C11 | 120.2° | 120.0° |
| O02 | C10 | N03 | 120.0° | 120.0° |
| C11 | C10 | N03 | 119.8° | 120.0° |
| C10 | C11 | H15 | 109.3° | 109.5° |
| C10 | C11 | H16 | 109.3° | 109.4° |
| C10 | N03 | C07 | 121.3° | 120.0° |
| C10 | N03 | H8 | 119.4° | 120.0° |
| N03 | C07 | C01 | 120.1° | 126.2° |
| N03 | C07 | N01 | 118.2° | 126.2° |
| C07 | N03 | H8 | 119.4° | 120.0° |
| C17 | C16 | C08 | 179.5° | 179.9° |
| C16 | C17 | H7 | 180.0° | 179.9° |
| C01 | C06 | C05 | 119.0° | 119.9° |
| C06 | C01 | C07 | 143.6° | 133.9° |
| C06 | C01 | C02 | 118.5° | 119.8° |
| C01 | C06 | H11 | 120.5° | 120.1° |
| C06 | C05 | C04 | 120.9° | 120.6° |
| C06 | C05 | H10 | 119.5° | 119.7° |
| C05 | C06 | H11 | 120.5° | 120.0° |
| C01 | C07 | N01 | 121.7° | 107.7° |
| C07 | C01 | C02 | 97.8° | 106.3° |
| C07 | N01 | N02 | 99.6° | 110.0° |
| C01 | C02 | N02 | 99.2° | 106.9° |
| C01 | C02 | C03 | 121.7° | 119.4° |
| C05 | C04 | C03 | 121.3° | 120.6° |
| C05 | C04 | H9 | 119.3° | 119.7° |
| C04 | C05 | H10 | 119.6° | 119.7° |
| N01 | N02 | C02 | 121.6° | 109.2° |
| N01 | N02 | C08 | 119.2° | 125.4° |
| C16 | C08 | N02 | 109.4° | 109.5° |
| C16 | C08 | H12 | 109.5° | 109.5° |
| C16 | C08 | H13 | 109.5° | 109.5° |
| N02 | C02 | C03 | 139.0° | 133.7° |
| C02 | N02 | C08 | 119.2° | 125.4° |
| C02 | C03 | C04 | 118.5° | 119.6° |
| C02 | C03 | O01 | 120.2° | 120.2° |
| N02 | C08 | H12 | 109.5° | 109.5° |
| N02 | C08 | H13 | 109.5° | 109.4° |
| F01 | C09 | O01 | 108.7° | 109.5° |
| F01 | C09 | F02 | 109.3° | 109.5° |
| F01 | C09 | H14 | 110.1° | 109.5° |
| C04 | C03 | O01 | 121.3° | 120.2° |
| C03 | C04 | H9 | 119.4° | 119.7° |
| C03 | O01 | C09 | 113.4° | 116.9° |
| O01 | C09 | F02 | 109.0° | 109.5° |
| O01 | C09 | H14 | 109.5° | 109.4° |
| F02 | C09 | H14 | 110.1° | 109.5° |
| H1 | C13 | H2 | 109.4° | 109.4° |
| H1 | C13 | H3 | 109.4° | 109.5° |
| H2 | C13 | H3 | 109.5° | 109.5° |
| H4 | C15 | H5 | 109.4° | 109.5° |
| H4 | C15 | H6 | 109.5° | 109.5° |
| H5 | C15 | H6 | 109.5° | 109.5° |
| H12 | C08 | H13 | 109.5° | 109.5° |
| H15 | C11 | H16 | 109.5° | 109.5° |
| H17 | C14 | H18 | 109.5° | 109.5° |
| H17 | C14 | H19 | 109.4° | 109.5° |
| H18 | C14 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C12 | C14 | C11 | 119.8° | 120.0° |
| C15 | C12 | C14 | C13 | 120.2° | 120.0° |
| C15 | C12 | C11 | C13 | 120.3° | 120.0° |
| C15 | C12 | C11 | C10 | 82.2° | 60.0° |
| C15 | C12 | C13 | H1 | 180.0° | 60.0° |
| C15 | C12 | C13 | H2 | 60.0° | 179.9° |
| C15 | C12 | C13 | H3 | 60.0° | 60.0° |
| C12 | C15 | H4 | H5 | 120.0° | 120.0° |
| C12 | C15 | H4 | H6 | 120.0° | 120.0° |
| C12 | C15 | H5 | H6 | 120.0° | 120.0° |
| C15 | C12 | C11 | H15 | 37.9° | 60.0° |
| C15 | C12 | C11 | H16 | 157.7° | 180.0° |
| C15 | C12 | C14 | H17 | 180.0° | 60.0° |
| C15 | C12 | C14 | H18 | 60.0° | 180.0° |
| C15 | C12 | C14 | H19 | 60.0° | 60.0° |
| C14 | C12 | C11 | C13 | 119.9° | 120.0° |
| C14 | C12 | C11 | C10 | 158.0° | 180.0° |
| C14 | C12 | C13 | H1 | 59.9° | 60.0° |
| C14 | C12 | C13 | H2 | 60.1° | 60.0° |
| C14 | C12 | C13 | H3 | 179.9° | 180.0° |
| C14 | C12 | C15 | H4 | 180.0° | 60.0° |
| C14 | C12 | C15 | H5 | 60.0° | 60.0° |
| C14 | C12 | C15 | H6 | 60.0° | 180.0° |
| C14 | C12 | C11 | H15 | 81.9° | 60.0° |
| C14 | C12 | C11 | H16 | 37.9° | 60.0° |
| C12 | C14 | H17 | H18 | 120.0° | 120.0° |
| C12 | C14 | H17 | H19 | 120.0° | 120.0° |
| C12 | C14 | H18 | H19 | 120.0° | 120.0° |
| C12 | C11 | C10 | O02 | 90.1° | 0.2° |
| C12 | C11 | C10 | H15 | 120.1° | 120.0° |
| C12 | C11 | C10 | H16 | 120.1° | 120.0° |
| C12 | C11 | C10 | N03 | 90.1° | 179.9° |
| C11 | C12 | C13 | H1 | 59.8° | 180.0° |
| C11 | C12 | C13 | H2 | 179.8° | 60.0° |
| C11 | C12 | C13 | H3 | 60.2° | 60.0° |
| C11 | C12 | C15 | H4 | 60.4° | 60.0° |
| C11 | C12 | C15 | H5 | 179.6° | 180.0° |
| C11 | C12 | C15 | H6 | 59.6° | 60.0° |
| C12 | C11 | H15 | H16 | 119.7° | 120.0° |
| C11 | C12 | C14 | H17 | 60.2° | 60.0° |
| C11 | C12 | C14 | H18 | 59.8° | 60.0° |
| C11 | C12 | C14 | H19 | 179.8° | 180.0° |
| C13 | C12 | C11 | C10 | 38.1° | 60.0° |
| C12 | C13 | H1 | H2 | 120.0° | 120.0° |
| C12 | C13 | H1 | H3 | 120.0° | 120.0° |
| C12 | C13 | H2 | H3 | 120.0° | 120.0° |
| C13 | C12 | C15 | H4 | 59.9° | 180.0° |
| C13 | C12 | C15 | H5 | 60.1° | 60.0° |
| C13 | C12 | C15 | H6 | 179.9° | 60.0° |
| C13 | C12 | C11 | H15 | 158.2° | 180.0° |
| C13 | C12 | C11 | H16 | 82.0° | 60.0° |
| C13 | C12 | C14 | H17 | 59.8° | 180.0° |
| C13 | C12 | C14 | H18 | 179.8° | 60.0° |
| C13 | C12 | C14 | H19 | 60.2° | 60.0° |
| O02 | C10 | C11 | N03 | 179.8° | 179.8° |
| O02 | C10 | N03 | C07 | 0.3° | 0.1° |
| O02 | C10 | N03 | H8 | 179.7° | 180.0° |
| O02 | C10 | C11 | H15 | 30.0° | 120.3° |
| O02 | C10 | C11 | H16 | 149.8° | 119.7° |
| C11 | C10 | N03 | C07 | 179.5° | 179.7° |
| C11 | C10 | N03 | H8 | 0.5° | 0.2° |
| C10 | C11 | H15 | H16 | 119.7° | 120.0° |
| C10 | N03 | C07 | H8 | 180.0° | 179.9° |
| C10 | N03 | C07 | C01 | 82.8° | 180.0° |
| C10 | N03 | C07 | N01 | 98.0° | 0.5° |
| N03 | C10 | C11 | H15 | 149.8° | 59.9° |
| N03 | C10 | C11 | H16 | 30.0° | 60.1° |
| N03 | C07 | C01 | C06 | 0.5° | 0.3° |
| N03 | C07 | C01 | N01 | 179.2° | 179.6° |
| N03 | C07 | C01 | C02 | 179.4° | 180.0° |
| N03 | C07 | N01 | N02 | 179.5° | 180.0° |
| C17 | C16 | C08 | N02 | 150.0° | 113.5° |
| C17 | C16 | C08 | H12 | 90.0° | 126.5° |
| C17 | C16 | C08 | H13 | 30.0° | 6.5° |
| C01 | C06 | C05 | H11 | 180.0° | 180.0° |
| C06 | C01 | C07 | C02 | 179.9° | 179.7° |
| C06 | C01 | C07 | N01 | 179.6° | 179.9° |
| C01 | C06 | C05 | C04 | 0.2° | 0.1° |
| C06 | C01 | C02 | N02 | 179.9° | 179.9° |
| C06 | C01 | C02 | C03 | 0.4° | 0.0° |
| C01 | C06 | C05 | H10 | 179.8° | 179.9° |
| C05 | C06 | C01 | C07 | 179.8° | 179.7° |
| C05 | C06 | C01 | C02 | 0.3° | 0.0° |
| C06 | C05 | C04 | H10 | 180.0° | 180.0° |
| C06 | C05 | C04 | C03 | 0.1° | 0.1° |
| C06 | C05 | C04 | H9 | 179.9° | 180.0° |
| C01 | C07 | N01 | N02 | 0.3° | 0.4° |
| C07 | C01 | C02 | N02 | 0.0° | 0.2° |
| C07 | C01 | C02 | C03 | 179.7° | 179.7° |
| C01 | C07 | N03 | H8 | 97.2° | 0.0° |
| C07 | C01 | C06 | H11 | 0.2° | 0.3° |
| N01 | C07 | C01 | C02 | 0.2° | 0.4° |
| C07 | N01 | N02 | C02 | 0.3° | 0.3° |
| C07 | N01 | N02 | C08 | 179.8° | 180.0° |
| N01 | C07 | N03 | H8 | 82.0° | 179.6° |
| C01 | C02 | N02 | N01 | 0.2° | 0.0° |
| C01 | C02 | N02 | C03 | 179.6° | 179.9° |
| C01 | C02 | N02 | C08 | 179.9° | 179.7° |
| C01 | C02 | C03 | C04 | 0.3° | 0.0° |
| C01 | C02 | C03 | O01 | 180.0° | 180.0° |
| C02 | C01 | C06 | H11 | 179.7° | 180.0° |
| C05 | C04 | C03 | C02 | 0.2° | 0.0° |
| C05 | C04 | C03 | H9 | 180.0° | 180.0° |
| C05 | C04 | C03 | O01 | 179.9° | 179.9° |
| C04 | C05 | C06 | H11 | 179.8° | 180.0° |
| N01 | N02 | C08 | C16 | 113.1° | 90.0° |
| N01 | N02 | C02 | C08 | 179.9° | 179.7° |
| N01 | N02 | C02 | C03 | 179.8° | 179.9° |
| N01 | N02 | C08 | H12 | 126.9° | 150.0° |
| N01 | N02 | C08 | H13 | 6.9° | 29.9° |
| C16 | C08 | N02 | C02 | 67.0° | 90.3° |
| C16 | C08 | N02 | H12 | 120.0° | 120.0° |
| C16 | C08 | N02 | H13 | 120.0° | 120.0° |
| C08 | C16 | C17 | H7 | 85.9° | 170.4° |
| C16 | C08 | H12 | H13 | 120.0° | 120.0° |
| N02 | C02 | C03 | C04 | 179.9° | 179.9° |
| N02 | C02 | C03 | O01 | 0.4° | 0.1° |
| C02 | N02 | C08 | H12 | 53.0° | 29.7° |
| C02 | N02 | C08 | H13 | 173.0° | 149.7° |
| C03 | C02 | N02 | C08 | 0.3° | 0.3° |
| C02 | C03 | C04 | O01 | 179.7° | 180.0° |
| C02 | C03 | O01 | C09 | 178.0° | 180.0° |
| C02 | C03 | C04 | H9 | 179.8° | 180.0° |
| N02 | C08 | H12 | H13 | 120.0° | 120.0° |
| F01 | C09 | O01 | C03 | 78.8° | 60.0° |
| F01 | C09 | O01 | F02 | 119.1° | 120.0° |
| F01 | C09 | O01 | H14 | 120.3° | 120.0° |
| F01 | C09 | F02 | H14 | 121.0° | 120.0° |
| C04 | C03 | O01 | C09 | 2.3° | 0.0° |
| C03 | C04 | C05 | H10 | 179.9° | 179.9° |
| C03 | O01 | C09 | F02 | 162.1° | 60.0° |
| O01 | C03 | C04 | H9 | 0.2° | 0.0° |
| C03 | O01 | C09 | H14 | 41.5° | 180.0° |
| O01 | C09 | F02 | H14 | 120.2° | 120.0° |
| H1 | C13 | H2 | H3 | 119.9° | 120.0° |
| H4 | C15 | H5 | H6 | 120.0° | 120.0° |
| H9 | C04 | C05 | H10 | 0.1° | 0.0° |
| H10 | C05 | C06 | H11 | 0.2° | 0.0° |
| H17 | C14 | H18 | H19 | 119.9° | 120.0° |
