A1EY3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | F15 | sing | 1.35Å | 1.38Å | |
| C14 | C09 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C09 | sing | 1.39Å | 1.39Å | Aromatic |
| C09 | C06 | sing | 1.48Å | 1.40Å | |
| C06 | C07 | doub | 1.39Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.39Å | 1.39Å | Aromatic |
| C07 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C03 | C02 | sing | 1.51Å | 1.54Å | |
| N01 | C02 | sing | 1.47Å | 1.46Å | |
| C02 | C16 | sing | 1.51Å | 1.52Å | |
| C16 | S20 | sing | 1.71Å | 1.71Å | Aromatic |
| C16 | N17 | doub | 1.29Å | 1.32Å | Aromatic |
| S20 | C19 | sing | 1.76Å | 1.74Å | Aromatic |
| N17 | C18 | sing | 1.32Å | 1.33Å | Aromatic |
| C19 | C18 | doub | 1.34Å | 1.38Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C02 | H3 | sing | 1.09Å | 1.10Å | |
| C04 | H4 | sing | 1.08Å | 1.08Å | |
| C05 | H5 | sing | 1.08Å | 1.08Å | |
| C07 | H6 | sing | 1.08Å | 1.08Å | |
| C08 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| N01 | H12 | sing | 1.01Å | 1.00Å | |
| N01 | H13 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | C11 | 119.1° | 120.2° |
| C12 | C13 | C14 | 120.6° | 120.1° |
| C12 | C13 | H2 | 119.7° | 119.9° |
| C13 | C12 | H9 | 120.4° | 119.8° |
| C12 | C11 | C10 | 120.9° | 120.2° |
| C12 | C11 | H8 | 119.6° | 119.9° |
| C11 | C12 | H9 | 120.5° | 119.9° |
| C13 | C14 | F15 | 118.1° | 120.0° |
| C13 | C14 | C09 | 120.4° | 119.8° |
| C14 | C13 | H2 | 119.7° | 120.0° |
| C11 | C10 | C09 | 120.5° | 119.9° |
| C11 | C10 | H1 | 119.8° | 120.1° |
| C10 | C11 | H8 | 119.6° | 119.9° |
| F15 | C14 | C09 | 121.6° | 120.1° |
| C14 | C09 | C10 | 118.6° | 119.7° |
| C14 | C09 | C06 | 121.0° | 120.1° |
| C10 | C09 | C06 | 120.4° | 120.1° |
| C09 | C10 | H1 | 119.7° | 120.0° |
| C09 | C06 | C07 | 119.9° | 120.1° |
| C09 | C06 | C05 | 121.1° | 120.1° |
| C07 | C06 | C05 | 119.0° | 119.8° |
| C06 | C07 | C08 | 120.7° | 119.9° |
| C06 | C07 | H6 | 119.7° | 120.1° |
| C06 | C05 | C04 | 120.3° | 119.9° |
| C06 | C05 | H5 | 119.9° | 120.1° |
| C07 | C08 | C03 | 120.0° | 120.2° |
| C08 | C07 | H6 | 119.7° | 120.1° |
| C07 | C08 | H7 | 120.0° | 119.9° |
| C05 | C04 | C03 | 120.7° | 120.1° |
| C05 | C04 | H4 | 119.7° | 119.9° |
| C04 | C05 | H5 | 119.9° | 120.1° |
| C08 | C03 | C04 | 119.3° | 120.2° |
| C08 | C03 | C02 | 120.6° | 119.9° |
| C03 | C08 | H7 | 120.0° | 119.9° |
| C04 | C03 | C02 | 120.0° | 119.9° |
| C03 | C04 | H4 | 119.6° | 119.9° |
| C03 | C02 | N01 | 107.7° | 109.5° |
| C03 | C02 | C16 | 115.3° | 109.4° |
| C03 | C02 | H3 | 107.9° | 109.4° |
| N01 | C02 | C16 | 108.7° | 109.5° |
| N01 | C02 | H3 | 109.0° | 109.5° |
| C02 | N01 | H12 | 109.5° | 111.0° |
| C02 | N01 | H13 | 109.5° | 111.0° |
| C02 | C16 | S20 | 126.5° | 124.9° |
| C02 | C16 | N17 | 127.4° | 124.9° |
| C16 | C02 | H3 | 108.1° | 109.5° |
| S20 | C16 | N17 | 106.1° | 110.2° |
| C16 | S20 | C19 | 96.1° | 90.2° |
| C16 | N17 | C18 | 117.5° | 117.1° |
| S20 | C19 | C18 | 103.3° | 107.9° |
| S20 | C19 | H11 | 128.3° | 126.0° |
| N17 | C18 | C19 | 116.9° | 114.5° |
| N17 | C18 | H10 | 121.5° | 122.8° |
| C19 | C18 | H10 | 121.5° | 122.7° |
| C18 | C19 | H11 | 128.3° | 126.1° |
| H12 | N01 | H13 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | C11 | H9 | 180.0° | 179.7° |
| C12 | C13 | C14 | H2 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.5° | 0.0° |
| C12 | C13 | C14 | F15 | 179.7° | 180.0° |
| C12 | C13 | C14 | C09 | 0.1° | 0.5° |
| C13 | C12 | C11 | H8 | 179.5° | 180.0° |
| C11 | C12 | C13 | C14 | 0.2° | 0.3° |
| C12 | C11 | C10 | H8 | 180.0° | 180.0° |
| C12 | C11 | C10 | C09 | 1.6° | 0.0° |
| C12 | C11 | C10 | H1 | 178.4° | 179.7° |
| C11 | C12 | C13 | H2 | 179.7° | 179.7° |
| C13 | C14 | F15 | C09 | 179.8° | 179.5° |
| C13 | C14 | C09 | C10 | 1.1° | 0.5° |
| C13 | C14 | C09 | C06 | 178.8° | 179.4° |
| C14 | C13 | C12 | H9 | 179.8° | 179.9° |
| C11 | C10 | C09 | C14 | 1.8° | 0.2° |
| C11 | C10 | C09 | H1 | 180.0° | 179.7° |
| C11 | C10 | C09 | C06 | 179.5° | 179.7° |
| C10 | C11 | C12 | H9 | 179.5° | 179.7° |
| F15 | C14 | C09 | C10 | 178.6° | 180.0° |
| F15 | C14 | C09 | C06 | 1.0° | 0.1° |
| F15 | C14 | C13 | H2 | 0.3° | 0.0° |
| C14 | C09 | C10 | C06 | 177.7° | 179.9° |
| C14 | C09 | C06 | C07 | 131.5° | 49.9° |
| C14 | C09 | C06 | C05 | 48.2° | 130.3° |
| C14 | C09 | C10 | H1 | 178.2° | 179.9° |
| C09 | C14 | C13 | H2 | 179.9° | 179.4° |
| C10 | C09 | C06 | C07 | 46.1° | 130.0° |
| C10 | C09 | C06 | C05 | 134.2° | 49.8° |
| C09 | C10 | C11 | H8 | 178.4° | 180.0° |
| C09 | C06 | C07 | C05 | 179.7° | 179.8° |
| C09 | C06 | C07 | C08 | 178.8° | 180.0° |
| C09 | C06 | C05 | C04 | 178.5° | 179.8° |
| C06 | C09 | C10 | H1 | 0.5° | 0.0° |
| C09 | C06 | C05 | H5 | 1.5° | 0.2° |
| C09 | C06 | C07 | H6 | 1.1° | 0.2° |
| C06 | C07 | C08 | H6 | 180.0° | 179.8° |
| C07 | C06 | C05 | C04 | 1.2° | 0.0° |
| C06 | C07 | C08 | C03 | 1.2° | 0.4° |
| C07 | C06 | C05 | H5 | 178.8° | 180.0° |
| C06 | C07 | C08 | H7 | 178.8° | 180.0° |
| C05 | C06 | C07 | C08 | 0.9° | 0.2° |
| C06 | C05 | C04 | H5 | 180.0° | 180.0° |
| C06 | C05 | C04 | C03 | 1.8° | 0.0° |
| C06 | C05 | C04 | H4 | 178.2° | 179.9° |
| C05 | C06 | C07 | H6 | 179.2° | 180.0° |
| C07 | C08 | C03 | H7 | 180.0° | 179.6° |
| C07 | C08 | C03 | C04 | 1.8° | 0.5° |
| C07 | C08 | C03 | C02 | 178.4° | 179.8° |
| C05 | C04 | C03 | C08 | 2.1° | 0.3° |
| C05 | C04 | C03 | H4 | 180.0° | 179.9° |
| C05 | C04 | C03 | C02 | 178.7° | 180.0° |
| C08 | C03 | C04 | C02 | 176.6° | 179.8° |
| C08 | C03 | C02 | N01 | 45.2° | 40.3° |
| C08 | C03 | C02 | C16 | 76.3° | 79.8° |
| C08 | C03 | C02 | H3 | 162.7° | 160.3° |
| C08 | C03 | C04 | H4 | 177.9° | 179.8° |
| C03 | C08 | C07 | H6 | 178.9° | 179.8° |
| C04 | C03 | C02 | N01 | 131.4° | 140.0° |
| C04 | C03 | C02 | C16 | 107.1° | 100.0° |
| C04 | C03 | C02 | H3 | 13.9° | 20.0° |
| C03 | C04 | C05 | H5 | 178.2° | 180.0° |
| C04 | C03 | C08 | H7 | 178.3° | 180.0° |
| C03 | C02 | N01 | C16 | 125.5° | 120.0° |
| C03 | C02 | N01 | H3 | 116.9° | 120.0° |
| C03 | C02 | C16 | H3 | 120.8° | 119.9° |
| C03 | C02 | C16 | S20 | 17.6° | 105.0° |
| C03 | C02 | C16 | N17 | 162.5° | 74.8° |
| C02 | C03 | C04 | H4 | 1.3° | 0.1° |
| C02 | C03 | C08 | H7 | 1.6° | 0.2° |
| C03 | C02 | N01 | H12 | 180.0° | 60.1° |
| C03 | C02 | N01 | H13 | 60.0° | 176.0° |
| N01 | C02 | C16 | H3 | 118.2° | 120.1° |
| N01 | C02 | C16 | S20 | 138.5° | 135.0° |
| N01 | C02 | C16 | N17 | 41.5° | 45.2° |
| C02 | N01 | H12 | H13 | 120.0° | 123.9° |
| C02 | C16 | S20 | N17 | 180.0° | 179.8° |
| C02 | C16 | S20 | C19 | 179.5° | 180.0° |
| C02 | C16 | N17 | C18 | 179.8° | 180.0° |
| C16 | C02 | N01 | H12 | 54.5° | 59.9° |
| C16 | C02 | N01 | H13 | 174.5° | 64.0° |
| S20 | C16 | N17 | C18 | 0.1° | 0.2° |
| C16 | S20 | C19 | C18 | 0.6° | 0.2° |
| S20 | C16 | C02 | H3 | 103.3° | 14.9° |
| C16 | S20 | C19 | H11 | 179.4° | 179.8° |
| N17 | C16 | S20 | C19 | 0.4° | 0.2° |
| C16 | N17 | C18 | C19 | 0.4° | 0.1° |
| N17 | C16 | C02 | H3 | 76.7° | 165.3° |
| C16 | N17 | C18 | H10 | 179.6° | 179.9° |
| S20 | C19 | C18 | N17 | 0.6° | 0.1° |
| S20 | C19 | C18 | H11 | 180.0° | 180.0° |
| S20 | C19 | C18 | H10 | 179.4° | 180.0° |
| N17 | C18 | C19 | H10 | 180.0° | 179.9° |
| N17 | C18 | C19 | H11 | 179.4° | 179.9° |
| H1 | C10 | C11 | H8 | 1.6° | 0.3° |
| H2 | C13 | C12 | H9 | 0.2° | 0.0° |
| H3 | C02 | N01 | H12 | 63.1° | 180.0° |
| H3 | C02 | N01 | H13 | 56.9° | 56.1° |
| H4 | C04 | C05 | H5 | 1.9° | 0.1° |
| H6 | C07 | C08 | H7 | 1.1° | 0.2° |
| H8 | C11 | C12 | H9 | 0.5° | 0.3° |
| H10 | C18 | C19 | H11 | 0.6° | 0.1° |
