FYY
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C15 | C16 | sing | 1.53Å | 1.53Å | |
C15 | O14 | sing | 1.43Å | 1.40Å | |
N17 | C16 | sing | 1.47Å | 1.45Å | |
O14 | B01 | sing | 1.42Å | 1.35Å | |
C06 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
C06 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
C07 | C02 | sing | 1.39Å | 1.39Å | Aromatic |
C05 | C04 | doub | 1.38Å | 1.38Å | Aromatic |
C02 | B01 | sing | 1.57Å | 1.57Å | |
C02 | C03 | doub | 1.39Å | 1.39Å | Aromatic |
B01 | C08 | sing | 1.57Å | 1.58Å | |
C04 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
C08 | C09 | doub | 1.39Å | 1.39Å | Aromatic |
C08 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
C09 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
C11 | BR1 | sing | 1.89Å | 1.94Å | |
C03 | H1 | sing | 1.08Å | 1.08Å | |
C04 | H2 | sing | 1.08Å | 1.08Å | |
C05 | H3 | sing | 1.08Å | 1.08Å | |
C06 | H4 | sing | 1.08Å | 1.08Å | |
C07 | H5 | sing | 1.08Å | 1.08Å | |
C09 | H6 | sing | 1.08Å | 1.08Å | |
C10 | H7 | sing | 1.08Å | 1.08Å | |
C12 | H8 | sing | 1.08Å | 1.08Å | |
C13 | H9 | sing | 1.08Å | 1.08Å | |
C15 | H10 | sing | 1.09Å | 1.10Å | |
C15 | H11 | sing | 1.09Å | 1.10Å | |
C16 | H12 | sing | 1.09Å | 1.10Å | |
C16 | H13 | sing | 1.09Å | 1.10Å | |
N17 | H14 | sing | 1.01Å | 1.00Å | |
N17 | H15 | sing | 1.01Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C16 | C15 | O14 | 107.8° | 109.5° |
C15 | C16 | N17 | 110.6° | 109.5° |
C16 | C15 | H10 | 109.9° | 109.5° |
C16 | C15 | H11 | 109.9° | 109.5° |
C15 | C16 | H12 | 109.2° | 109.4° |
C15 | C16 | H13 | 109.2° | 109.5° |
C15 | O14 | B01 | 123.5° | 114.0° |
O14 | C15 | H10 | 109.9° | 109.5° |
O14 | C15 | H11 | 109.9° | 109.4° |
N17 | C16 | H12 | 109.2° | 109.5° |
N17 | C16 | H13 | 109.2° | 109.5° |
C16 | N17 | H14 | 109.5° | 110.9° |
C16 | N17 | H15 | 109.5° | 111.0° |
O14 | B01 | C02 | 120.3° | 120.0° |
O14 | B01 | C08 | 120.6° | 120.0° |
C07 | C06 | C05 | 120.1° | 120.1° |
C06 | C07 | C02 | 120.1° | 119.9° |
C07 | C06 | H4 | 120.0° | 119.9° |
C06 | C07 | H5 | 120.0° | 120.1° |
C06 | C05 | C04 | 119.9° | 120.3° |
C06 | C05 | H3 | 120.1° | 119.9° |
C05 | C06 | H4 | 119.9° | 120.0° |
C07 | C02 | B01 | 120.4° | 120.2° |
C07 | C02 | C03 | 119.7° | 119.7° |
C02 | C07 | H5 | 120.0° | 120.0° |
C05 | C04 | C03 | 120.1° | 120.1° |
C05 | C04 | H2 | 120.0° | 119.9° |
C04 | C05 | H3 | 120.1° | 119.9° |
B01 | C02 | C03 | 119.9° | 120.1° |
C02 | B01 | C08 | 118.6° | 120.0° |
C02 | C03 | C04 | 120.1° | 119.9° |
C02 | C03 | H1 | 119.9° | 120.1° |
B01 | C08 | C09 | 120.4° | 120.1° |
B01 | C08 | C13 | 120.1° | 120.1° |
C04 | C03 | H1 | 120.0° | 120.0° |
C03 | C04 | H2 | 119.9° | 120.0° |
C09 | C08 | C13 | 119.6° | 119.7° |
C08 | C09 | C10 | 120.1° | 119.9° |
C08 | C09 | H6 | 120.0° | 120.0° |
C08 | C13 | C12 | 120.4° | 119.9° |
C08 | C13 | H9 | 119.8° | 120.0° |
C09 | C10 | C11 | 120.2° | 120.1° |
C10 | C09 | H6 | 120.0° | 120.0° |
C09 | C10 | H7 | 119.9° | 119.9° |
C13 | C12 | C11 | 119.9° | 120.1° |
C13 | C12 | H8 | 120.1° | 120.0° |
C12 | C13 | H9 | 119.8° | 120.0° |
C10 | C11 | C12 | 119.8° | 120.2° |
C10 | C11 | BR1 | 119.8° | 119.9° |
C11 | C10 | H7 | 119.9° | 120.0° |
C12 | C11 | BR1 | 120.3° | 119.9° |
C11 | C12 | H8 | 120.0° | 119.9° |
H10 | C15 | H11 | 109.5° | 109.4° |
H12 | C16 | H13 | 109.5° | 109.5° |
H14 | N17 | H15 | 109.5° | 111.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C16 | C15 | O14 | H10 | 119.7° | 120.1° |
C16 | C15 | O14 | H11 | 119.7° | 120.0° |
C15 | C16 | N17 | H12 | 120.2° | 120.0° |
C15 | C16 | N17 | H13 | 120.2° | 120.0° |
C16 | C15 | O14 | B01 | 3.5° | 172.5° |
C16 | C15 | H10 | H11 | 120.8° | 120.0° |
C15 | C16 | H12 | H13 | 119.5° | 120.0° |
C15 | C16 | N17 | H14 | 180.0° | 180.0° |
C15 | C16 | N17 | H15 | 60.0° | 56.1° |
O14 | C15 | C16 | N17 | 139.8° | 65.0° |
C15 | O14 | B01 | C02 | 86.4° | 5.2° |
C15 | O14 | B01 | C08 | 101.3° | 174.5° |
O14 | C15 | H10 | H11 | 120.7° | 120.0° |
O14 | C15 | C16 | H12 | 100.1° | 175.0° |
O14 | C15 | C16 | H13 | 19.6° | 55.0° |
N17 | C16 | C15 | H10 | 100.5° | 174.9° |
N17 | C16 | C15 | H11 | 20.0° | 55.0° |
N17 | C16 | H12 | H13 | 119.5° | 120.0° |
C16 | N17 | H14 | H15 | 120.0° | 123.9° |
O14 | B01 | C02 | C07 | 47.9° | 130.2° |
O14 | B01 | C02 | C08 | 172.5° | 179.7° |
O14 | B01 | C02 | C03 | 132.5° | 49.5° |
O14 | B01 | C08 | C09 | 82.2° | 7.4° |
O14 | B01 | C08 | C13 | 98.0° | 172.3° |
B01 | O14 | C15 | H10 | 116.2° | 67.4° |
B01 | O14 | C15 | H11 | 123.3° | 52.5° |
C07 | C06 | C05 | H4 | 180.0° | 179.4° |
C06 | C07 | C02 | H5 | 180.0° | 179.4° |
C07 | C06 | C05 | C04 | 0.0° | 0.3° |
C06 | C07 | C02 | B01 | 179.8° | 179.7° |
C06 | C07 | C02 | C03 | 0.3° | 0.6° |
C07 | C06 | C05 | H3 | 180.0° | 179.7° |
C05 | C06 | C07 | C02 | 0.2° | 0.6° |
C06 | C05 | C04 | H3 | 180.0° | 180.0° |
C06 | C05 | C04 | C03 | 0.0° | 0.0° |
C06 | C05 | C04 | H2 | 180.0° | 180.0° |
C05 | C06 | C07 | H5 | 179.8° | 180.0° |
C07 | C02 | B01 | C03 | 179.5° | 179.7° |
C07 | C02 | B01 | C08 | 124.6° | 49.5° |
C07 | C02 | C03 | C04 | 0.2° | 0.3° |
C07 | C02 | C03 | H1 | 179.8° | 179.8° |
C02 | C07 | C06 | H4 | 179.8° | 180.0° |
C05 | C04 | C03 | C02 | 0.0° | 0.0° |
C05 | C04 | C03 | H2 | 180.0° | 180.0° |
C05 | C04 | C03 | H1 | 180.0° | 179.9° |
C04 | C05 | C06 | H4 | 180.0° | 179.7° |
B01 | C02 | C03 | C04 | 179.7° | 180.0° |
C02 | B01 | C08 | C09 | 105.3° | 172.3° |
C02 | B01 | C08 | C13 | 74.4° | 8.0° |
B01 | C02 | C03 | H1 | 0.3° | 0.1° |
B01 | C02 | C07 | H5 | 0.2° | 0.3° |
C03 | C02 | B01 | C08 | 55.0° | 130.8° |
C02 | C03 | C04 | H1 | 180.0° | 179.9° |
C02 | C03 | C04 | H2 | 180.0° | 180.0° |
C03 | C02 | C07 | H5 | 179.8° | 180.0° |
B01 | C08 | C09 | C13 | 179.7° | 179.8° |
B01 | C08 | C09 | C10 | 179.8° | 179.9° |
B01 | C08 | C13 | C12 | 179.8° | 179.7° |
B01 | C08 | C09 | H6 | 0.2° | 0.0° |
B01 | C08 | C13 | H9 | 0.2° | 0.0° |
C03 | C04 | C05 | H3 | 180.0° | 180.0° |
C08 | C09 | C10 | H6 | 180.0° | 179.9° |
C09 | C08 | C13 | C12 | 0.1° | 0.5° |
C08 | C09 | C10 | C11 | 0.0° | 0.1° |
C08 | C09 | C10 | H7 | 180.0° | 180.0° |
C09 | C08 | C13 | H9 | 179.9° | 179.8° |
C13 | C08 | C09 | C10 | 0.1° | 0.2° |
C08 | C13 | C12 | H9 | 180.0° | 179.7° |
C08 | C13 | C12 | C11 | 0.0° | 0.6° |
C13 | C08 | C09 | H6 | 179.9° | 179.8° |
C08 | C13 | C12 | H8 | 180.0° | 179.7° |
C09 | C10 | C11 | H7 | 180.0° | 179.9° |
C09 | C10 | C11 | C12 | 0.1° | 0.0° |
C09 | C10 | C11 | BR1 | 180.0° | 179.9° |
C13 | C12 | C11 | C10 | 0.1° | 0.3° |
C13 | C12 | C11 | H8 | 180.0° | 179.7° |
C13 | C12 | C11 | BR1 | 180.0° | 179.7° |
C10 | C11 | C12 | BR1 | 180.0° | 179.9° |
C11 | C10 | C09 | H6 | 180.0° | 180.0° |
C10 | C11 | C12 | H8 | 180.0° | 180.0° |
C12 | C11 | C10 | H7 | 179.9° | 179.9° |
C11 | C12 | C13 | H9 | 180.0° | 179.7° |
BR1 | C11 | C10 | H7 | 0.0° | 0.0° |
BR1 | C11 | C12 | H8 | 0.0° | 0.0° |
H1 | C03 | C04 | H2 | 0.0° | 0.0° |
H2 | C04 | C05 | H3 | 0.1° | 0.0° |
H3 | C05 | C06 | H4 | 0.0° | 0.3° |
H4 | C06 | C07 | H5 | 0.2° | 0.6° |
H6 | C09 | C10 | H7 | 0.0° | 0.1° |
H8 | C12 | C13 | H9 | 0.0° | 0.0° |
H10 | C15 | C16 | H12 | 19.7° | 54.9° |
H10 | C15 | C16 | H13 | 139.3° | 65.0° |
H11 | C15 | C16 | H12 | 140.2° | 65.0° |
H11 | C15 | C16 | H13 | 100.1° | 175.0° |
H12 | C16 | N17 | H14 | 59.8° | 60.0° |
H12 | C16 | N17 | H15 | 179.8° | 176.1° |
H13 | C16 | N17 | H14 | 59.8° | 60.0° |
H13 | C16 | N17 | H15 | 60.2° | 63.9° |