A1COA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N02 | C02 | sing | 1.39Å | 1.36Å | |
| C03 | C02 | doub | 1.39Å | 1.39Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | C04 | sing | 1.51Å | 1.51Å | |
| C02 | N01 | sing | 1.32Å | 1.34Å | Aromatic |
| C04 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
| N01 | C06 | doub | 1.32Å | 1.35Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | C08 | sing | 1.51Å | 1.51Å | |
| C08 | O09 | sing | 1.43Å | 1.42Å | |
| O09 | C21 | sing | 1.36Å | 1.37Å | |
| C37 | C36 | sing | 1.53Å | 1.52Å | |
| C21 | C26 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.38Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| F22 | C22 | sing | 1.35Å | 1.34Å | |
| C22 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C36 | N33 | sing | 1.47Å | 1.48Å | |
| C25 | C31 | sing | 1.51Å | 1.51Å | |
| C25 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C31 | C32 | sing | 1.53Å | 1.52Å | |
| C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | F23 | sing | 1.35Å | 1.34Å | |
| C32 | N33 | sing | 1.47Å | 1.47Å | |
| N33 | C34 | sing | 1.47Å | 1.48Å | |
| C34 | C35 | sing | 1.53Å | 1.52Å | |
| C03 | H1 | sing | 1.08Å | 1.08Å | |
| C05 | H2 | sing | 1.08Å | 1.08Å | |
| C07 | H3 | sing | 1.09Å | 1.10Å | |
| C07 | H4 | sing | 1.09Å | 1.10Å | |
| C07 | H5 | sing | 1.09Å | 1.10Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| C08 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.08Å | 1.08Å | |
| C26 | H9 | sing | 1.08Å | 1.08Å | |
| C31 | H10 | sing | 1.09Å | 1.10Å | |
| C31 | H11 | sing | 1.09Å | 1.10Å | |
| C32 | H12 | sing | 1.09Å | 1.10Å | |
| C32 | H13 | sing | 1.09Å | 1.10Å | |
| C34 | H14 | sing | 1.09Å | 1.10Å | |
| C34 | H15 | sing | 1.09Å | 1.10Å | |
| C35 | H16 | sing | 1.09Å | 1.10Å | |
| C35 | H17 | sing | 1.09Å | 1.10Å | |
| C35 | H18 | sing | 1.09Å | 1.10Å | |
| C36 | H19 | sing | 1.09Å | 1.10Å | |
| C36 | H20 | sing | 1.09Å | 1.10Å | |
| C37 | H21 | sing | 1.09Å | 1.10Å | |
| C37 | H22 | sing | 1.09Å | 1.10Å | |
| C37 | H23 | sing | 1.09Å | 1.10Å | |
| N02 | H24 | sing | 0.97Å | 1.00Å | |
| N02 | H25 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N02 | C02 | C03 | 120.9° | 119.7° |
| N02 | C02 | N01 | 119.2° | 119.6° |
| C02 | N02 | H24 | 109.5° | 120.0° |
| C02 | N02 | H25 | 109.5° | 120.0° |
| C02 | C03 | C04 | 119.7° | 119.1° |
| C03 | C02 | N01 | 119.8° | 120.6° |
| C02 | C03 | H1 | 120.1° | 120.5° |
| C03 | C04 | C07 | 120.5° | 120.8° |
| C03 | C04 | C05 | 119.2° | 118.5° |
| C04 | C03 | H1 | 120.2° | 120.4° |
| C07 | C04 | C05 | 120.3° | 120.7° |
| C04 | C07 | H3 | 109.5° | 109.4° |
| C04 | C07 | H4 | 109.5° | 109.4° |
| C04 | C07 | H5 | 109.5° | 109.4° |
| C02 | N01 | C06 | 121.5° | 121.6° |
| C04 | C05 | C06 | 119.2° | 119.3° |
| C04 | C05 | H2 | 120.4° | 120.3° |
| N01 | C06 | C05 | 120.5° | 120.9° |
| N01 | C06 | C08 | 119.2° | 119.5° |
| C05 | C06 | C08 | 120.3° | 119.6° |
| C06 | C05 | H2 | 120.4° | 120.4° |
| C06 | C08 | O09 | 108.6° | 109.5° |
| C06 | C08 | H6 | 109.7° | 109.4° |
| C06 | C08 | H7 | 109.7° | 109.5° |
| C08 | O09 | C21 | 121.3° | 117.0° |
| O09 | C08 | H6 | 109.7° | 109.5° |
| O09 | C08 | H7 | 109.7° | 109.4° |
| O09 | C21 | C26 | 120.8° | 120.0° |
| O09 | C21 | C22 | 119.3° | 120.0° |
| C37 | C36 | N33 | 111.6° | 109.5° |
| C37 | C36 | H19 | 108.9° | 109.5° |
| C37 | C36 | H20 | 109.0° | 109.5° |
| C36 | C37 | H21 | 109.5° | 109.5° |
| C36 | C37 | H22 | 109.5° | 109.5° |
| C36 | C37 | H23 | 109.5° | 109.5° |
| C26 | C21 | C22 | 119.9° | 119.9° |
| C21 | C26 | C25 | 119.6° | 120.0° |
| C21 | C26 | H9 | 120.2° | 120.0° |
| C21 | C22 | F22 | 119.2° | 120.1° |
| C21 | C22 | C23 | 120.4° | 119.8° |
| C26 | C25 | C31 | 121.4° | 119.9° |
| C26 | C25 | C24 | 120.3° | 120.1° |
| C25 | C26 | H9 | 120.2° | 120.0° |
| F22 | C22 | C23 | 120.3° | 120.1° |
| C22 | C23 | C24 | 119.8° | 120.0° |
| C22 | C23 | F23 | 120.5° | 120.0° |
| C36 | N33 | C32 | 110.0° | 111.0° |
| C36 | N33 | C34 | 109.8° | 111.0° |
| N33 | C36 | H19 | 109.0° | 109.4° |
| N33 | C36 | H20 | 108.9° | 109.4° |
| C31 | C25 | C24 | 118.2° | 119.9° |
| C25 | C31 | C32 | 105.9° | 109.5° |
| C25 | C31 | H10 | 110.4° | 109.4° |
| C25 | C31 | H11 | 110.4° | 109.4° |
| C25 | C24 | C23 | 119.9° | 120.1° |
| C25 | C24 | H8 | 120.1° | 119.9° |
| C31 | C32 | N33 | 112.1° | 109.4° |
| C32 | C31 | H10 | 110.4° | 109.5° |
| C32 | C31 | H11 | 110.3° | 109.5° |
| C31 | C32 | H12 | 108.8° | 109.5° |
| C31 | C32 | H13 | 108.8° | 109.5° |
| C24 | C23 | F23 | 119.7° | 120.0° |
| C23 | C24 | H8 | 120.0° | 120.0° |
| C32 | N33 | C34 | 110.1° | 111.0° |
| N33 | C32 | H12 | 108.8° | 109.5° |
| N33 | C32 | H13 | 108.8° | 109.5° |
| N33 | C34 | C35 | 113.4° | 109.5° |
| N33 | C34 | H14 | 108.5° | 109.4° |
| N33 | C34 | H15 | 108.5° | 109.4° |
| C35 | C34 | H14 | 108.5° | 109.5° |
| C35 | C34 | H15 | 108.5° | 109.5° |
| C34 | C35 | H16 | 109.5° | 109.5° |
| C34 | C35 | H17 | 109.5° | 109.5° |
| C34 | C35 | H18 | 109.4° | 109.5° |
| H3 | C07 | H4 | 109.5° | 109.5° |
| H3 | C07 | H5 | 109.5° | 109.5° |
| H4 | C07 | H5 | 109.5° | 109.5° |
| H6 | C08 | H7 | 109.4° | 109.5° |
| H10 | C31 | H11 | 109.5° | 109.5° |
| H12 | C32 | H13 | 109.5° | 109.5° |
| H14 | C34 | H15 | 109.5° | 109.5° |
| H16 | C35 | H17 | 109.5° | 109.5° |
| H16 | C35 | H18 | 109.5° | 109.4° |
| H17 | C35 | H18 | 109.5° | 109.5° |
| H19 | C36 | H20 | 109.5° | 109.5° |
| H21 | C37 | H22 | 109.5° | 109.5° |
| H21 | C37 | H23 | 109.5° | 109.5° |
| H22 | C37 | H23 | 109.4° | 109.5° |
| H24 | N02 | H25 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N02 | C02 | C03 | N01 | 179.8° | 179.7° |
| N02 | C02 | C03 | C04 | 179.8° | 179.7° |
| N02 | C02 | N01 | C06 | 179.6° | 179.7° |
| N02 | C02 | C03 | H1 | 0.2° | 0.4° |
| C02 | N02 | H24 | H25 | 120.0° | 179.9° |
| C02 | C03 | C04 | H1 | 180.0° | 179.9° |
| C02 | C03 | C04 | C07 | 179.9° | 180.0° |
| C02 | C03 | C04 | C05 | 0.1° | 0.0° |
| C03 | C02 | N01 | C06 | 0.6° | 0.0° |
| C03 | C02 | N02 | H24 | 179.8° | 179.8° |
| C03 | C02 | N02 | H25 | 59.8° | 0.3° |
| C03 | C04 | C07 | C05 | 179.8° | 180.0° |
| C04 | C03 | C02 | N01 | 0.4° | 0.0° |
| C03 | C04 | C05 | C06 | 0.0° | 0.0° |
| C03 | C04 | C05 | H2 | 180.0° | 180.0° |
| C03 | C04 | C07 | H3 | 89.9° | 90.0° |
| C03 | C04 | C07 | H4 | 150.1° | 150.1° |
| C03 | C04 | C07 | H5 | 30.1° | 30.0° |
| C07 | C04 | C05 | C06 | 179.8° | 180.0° |
| C07 | C04 | C03 | H1 | 0.1° | 0.1° |
| C07 | C04 | C05 | H2 | 0.2° | 0.0° |
| C04 | C07 | H3 | H4 | 120.0° | 119.9° |
| C04 | C07 | H3 | H5 | 120.0° | 120.0° |
| C04 | C07 | H4 | H5 | 120.0° | 120.0° |
| C02 | N01 | C06 | C05 | 0.5° | 0.1° |
| C02 | N01 | C06 | C08 | 179.8° | 180.0° |
| N01 | C02 | C03 | H1 | 179.6° | 179.9° |
| N01 | C02 | N02 | H24 | 0.0° | 0.1° |
| N01 | C02 | N02 | H25 | 120.0° | 179.9° |
| C04 | C05 | C06 | N01 | 0.2° | 0.0° |
| C04 | C05 | C06 | H2 | 180.0° | 180.0° |
| C04 | C05 | C06 | C08 | 179.9° | 180.0° |
| C05 | C04 | C03 | H1 | 179.9° | 180.0° |
| C05 | C04 | C07 | H3 | 89.9° | 90.0° |
| C05 | C04 | C07 | H4 | 30.1° | 30.0° |
| C05 | C04 | C07 | H5 | 150.1° | 150.0° |
| N01 | C06 | C05 | C08 | 179.8° | 179.9° |
| N01 | C06 | C08 | O09 | 157.8° | 180.0° |
| N01 | C06 | C05 | H2 | 179.8° | 180.0° |
| N01 | C06 | C08 | H6 | 82.3° | 60.0° |
| N01 | C06 | C08 | H7 | 37.9° | 60.0° |
| C05 | C06 | C08 | O09 | 22.4° | 0.0° |
| C05 | C06 | C08 | H6 | 97.5° | 120.0° |
| C05 | C06 | C08 | H7 | 142.3° | 119.9° |
| C06 | C08 | O09 | H6 | 119.9° | 119.9° |
| C06 | C08 | O09 | H7 | 119.9° | 120.0° |
| C06 | C08 | O09 | C21 | 175.0° | 180.0° |
| C08 | C06 | C05 | H2 | 0.0° | 0.0° |
| C06 | C08 | H6 | H7 | 120.4° | 120.1° |
| C08 | O09 | C21 | C26 | 8.6° | 0.0° |
| C08 | O09 | C21 | C22 | 171.2° | 179.7° |
| O09 | C08 | H6 | H7 | 120.4° | 120.0° |
| O09 | C21 | C26 | C22 | 179.8° | 179.7° |
| O09 | C21 | C26 | C25 | 179.6° | 179.7° |
| O09 | C21 | C22 | F22 | 0.4° | 0.3° |
| O09 | C21 | C22 | C23 | 180.0° | 179.7° |
| C21 | O09 | C08 | H6 | 55.1° | 60.0° |
| C21 | O09 | C08 | H7 | 65.1° | 60.0° |
| O09 | C21 | C26 | H9 | 0.4° | 0.2° |
| C37 | C36 | N33 | H19 | 120.3° | 120.0° |
| C37 | C36 | N33 | H20 | 120.3° | 120.0° |
| C37 | C36 | N33 | C32 | 62.2° | 75.6° |
| C37 | C36 | N33 | C34 | 59.1° | 160.4° |
| C37 | C36 | H19 | H20 | 119.0° | 120.1° |
| C36 | C37 | H21 | H22 | 120.0° | 120.0° |
| C36 | C37 | H21 | H23 | 120.0° | 120.0° |
| C36 | C37 | H22 | H23 | 120.0° | 120.0° |
| C21 | C26 | C25 | H9 | 180.0° | 179.9° |
| C26 | C21 | C22 | F22 | 179.8° | 179.9° |
| C26 | C21 | C22 | C23 | 0.2° | 0.0° |
| C21 | C26 | C25 | C31 | 179.6° | 180.0° |
| C21 | C26 | C25 | C24 | 1.0° | 0.0° |
| C22 | C21 | C26 | C25 | 0.6° | 0.0° |
| C21 | C22 | F22 | C23 | 179.5° | 180.0° |
| C21 | C22 | C23 | C24 | 0.2° | 0.0° |
| C21 | C22 | C23 | F23 | 179.7° | 179.9° |
| C22 | C21 | C26 | H9 | 179.4° | 179.9° |
| C26 | C25 | C31 | C24 | 178.7° | 180.0° |
| C26 | C25 | C31 | C32 | 144.5° | 90.0° |
| C26 | C25 | C24 | C23 | 0.9° | 0.0° |
| C26 | C25 | C24 | H8 | 179.1° | 180.0° |
| C26 | C25 | C31 | H10 | 25.1° | 30.0° |
| C26 | C25 | C31 | H11 | 96.0° | 150.0° |
| F22 | C22 | C23 | C24 | 179.7° | 179.9° |
| F22 | C22 | C23 | F23 | 0.2° | 0.0° |
| C22 | C23 | C24 | C25 | 0.5° | 0.0° |
| C22 | C23 | C24 | F23 | 179.9° | 179.9° |
| C22 | C23 | C24 | H8 | 179.5° | 180.0° |
| C36 | N33 | C32 | C31 | 60.8° | 170.0° |
| C36 | N33 | C32 | C34 | 121.1° | 124.0° |
| C36 | N33 | C34 | C35 | 142.7° | 71.9° |
| C36 | N33 | C32 | H12 | 178.8° | 70.0° |
| C36 | N33 | C32 | H13 | 59.6° | 50.0° |
| C36 | N33 | C34 | H14 | 22.1° | 48.1° |
| C36 | N33 | C34 | H15 | 96.7° | 168.1° |
| N33 | C36 | H19 | H20 | 119.0° | 120.0° |
| N33 | C36 | C37 | H21 | 180.0° | 65.2° |
| N33 | C36 | C37 | H22 | 60.0° | 54.9° |
| N33 | C36 | C37 | H23 | 60.0° | 174.9° |
| C25 | C31 | C32 | H10 | 119.4° | 119.9° |
| C25 | C31 | C32 | H11 | 119.4° | 120.0° |
| C31 | C25 | C24 | C23 | 179.6° | 180.0° |
| C25 | C31 | C32 | N33 | 176.8° | 180.0° |
| C31 | C25 | C24 | H8 | 0.4° | 0.1° |
| C31 | C25 | C26 | H9 | 0.4° | 0.0° |
| C25 | C31 | H10 | H11 | 121.7° | 120.0° |
| C25 | C31 | C32 | H12 | 56.4° | 60.0° |
| C25 | C31 | C32 | H13 | 62.8° | 60.0° |
| C24 | C25 | C31 | C32 | 34.1° | 90.0° |
| C25 | C24 | C23 | H8 | 180.0° | 180.0° |
| C25 | C24 | C23 | F23 | 179.4° | 179.9° |
| C24 | C25 | C26 | H9 | 179.1° | 179.9° |
| C24 | C25 | C31 | H10 | 153.6° | 150.0° |
| C24 | C25 | C31 | H11 | 85.3° | 30.0° |
| C31 | C32 | N33 | H12 | 120.4° | 120.0° |
| C31 | C32 | N33 | H13 | 120.4° | 120.0° |
| C31 | C32 | N33 | C34 | 178.1° | 66.1° |
| C32 | C31 | H10 | H11 | 121.6° | 120.1° |
| C31 | C32 | H12 | H13 | 118.8° | 120.0° |
| F23 | C23 | C24 | H8 | 0.6° | 0.0° |
| C32 | N33 | C34 | C35 | 21.5° | 164.1° |
| N33 | C32 | C31 | H10 | 63.7° | 60.1° |
| N33 | C32 | C31 | H11 | 57.4° | 60.0° |
| N33 | C32 | H12 | H13 | 118.8° | 120.0° |
| C32 | N33 | C34 | H14 | 99.0° | 75.8° |
| C32 | N33 | C34 | H15 | 142.1° | 44.1° |
| C32 | N33 | C36 | H19 | 177.5° | 44.4° |
| C32 | N33 | C36 | H20 | 58.2° | 164.4° |
| N33 | C34 | C35 | H14 | 120.6° | 120.0° |
| N33 | C34 | C35 | H15 | 120.6° | 120.0° |
| C34 | N33 | C32 | H12 | 57.7° | 53.9° |
| C34 | N33 | C32 | H13 | 61.4° | 174.0° |
| N33 | C34 | H14 | H15 | 118.2° | 119.9° |
| N33 | C34 | C35 | H16 | 180.0° | 174.7° |
| N33 | C34 | C35 | H17 | 60.0° | 65.3° |
| N33 | C34 | C35 | H18 | 60.0° | 54.7° |
| C34 | N33 | C36 | H19 | 61.2° | 79.6° |
| C34 | N33 | C36 | H20 | 179.4° | 40.4° |
| C35 | C34 | H14 | H15 | 118.2° | 120.0° |
| C34 | C35 | H16 | H17 | 120.0° | 120.0° |
| C34 | C35 | H16 | H18 | 120.0° | 120.0° |
| C34 | C35 | H17 | H18 | 120.0° | 120.0° |
| H3 | C07 | H4 | H5 | 120.0° | 120.1° |
| H10 | C31 | C32 | H12 | 175.9° | 179.9° |
| H10 | C31 | C32 | H13 | 56.7° | 59.9° |
| H11 | C31 | C32 | H12 | 63.0° | 59.9° |
| H11 | C31 | C32 | H13 | 177.8° | NaN° |
| H14 | C34 | C35 | H16 | 59.4° | 65.3° |
| H14 | C34 | C35 | H17 | 179.4° | 54.7° |
| H14 | C34 | C35 | H18 | 60.6° | 174.7° |
| H15 | C34 | C35 | H16 | 59.4° | 54.7° |
| H15 | C34 | C35 | H17 | 60.6° | 174.7° |
| H15 | C34 | C35 | H18 | 179.4° | 65.2° |
| H16 | C35 | H17 | H18 | 120.0° | 120.0° |
| H19 | C36 | C37 | H21 | 59.7° | 54.8° |
| H19 | C36 | C37 | H22 | 60.3° | 174.8° |
| H19 | C36 | C37 | H23 | 179.7° | 65.2° |
| H20 | C36 | C37 | H21 | 59.7° | 174.9° |
| H20 | C36 | C37 | H22 | 179.7° | 65.1° |
| H20 | C36 | C37 | H23 | 60.3° | 54.9° |
| H21 | C37 | H22 | H23 | 120.0° | 120.0° |
