BVY
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
F22 | C21 | sing | 1.35Å | 1.36Å | |
C23 | C21 | doub | 1.38Å | 1.41Å | Aromatic |
C23 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
C21 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
C16 | C17 | sing | 1.51Å | 1.55Å | |
C16 | N15 | sing | 1.47Å | 1.43Å | |
C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
C20 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
N15 | N24 | sing | 1.29Å | 1.37Å | Aromatic |
N15 | C14 | sing | 1.35Å | 1.35Å | Aromatic |
N24 | N25 | doub | 1.29Å | 1.37Å | Aromatic |
C14 | C13 | doub | 1.35Å | 1.39Å | Aromatic |
C18 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
N25 | C13 | sing | 1.34Å | 1.35Å | Aromatic |
C11 | C10 | sing | 1.53Å | 1.55Å | |
C11 | C12 | sing | 1.53Å | 1.54Å | |
C13 | C12 | sing | 1.51Å | 1.52Å | |
C10 | C09 | sing | 1.53Å | 1.54Å | |
C09 | C08 | sing | 1.53Å | 1.55Å | |
C08 | C07 | sing | 1.53Å | 1.52Å | |
C07 | C26 | sing | 1.54Å | 1.50Å | |
C07 | S06 | sing | 1.83Å | 1.77Å | |
C26 | N27 | sing | 1.47Å | 1.30Å | |
C26 | C04 | sing | 1.53Å | 1.38Å | |
N27 | C02 | sing | 1.34Å | 1.50Å | |
S06 | C05 | sing | 1.84Å | 1.81Å | |
C04 | C05 | sing | 1.54Å | 1.55Å | |
C04 | N03 | sing | 1.47Å | 1.47Å | |
C02 | N03 | sing | 1.34Å | 1.57Å | |
C02 | O01 | doub | 1.22Å | 1.23Å | |
C04 | H1 | sing | 1.09Å | 1.10Å | |
C05 | H2 | sing | 1.09Å | 1.10Å | |
C05 | H3 | sing | 1.09Å | 1.10Å | |
C07 | H4 | sing | 1.09Å | 1.10Å | |
C08 | H5 | sing | 1.09Å | 1.10Å | |
C08 | H6 | sing | 1.09Å | 1.10Å | |
C09 | H7 | sing | 1.09Å | 1.10Å | |
C09 | H8 | sing | 1.09Å | 1.10Å | |
C10 | H9 | sing | 1.09Å | 1.10Å | |
C10 | H10 | sing | 1.09Å | 1.10Å | |
C11 | H11 | sing | 1.09Å | 1.10Å | |
C11 | H12 | sing | 1.09Å | 1.10Å | |
C12 | H13 | sing | 1.09Å | 1.10Å | |
C12 | H14 | sing | 1.09Å | 1.10Å | |
C14 | H15 | sing | 1.08Å | 1.08Å | |
C16 | H16 | sing | 1.09Å | 1.10Å | |
C16 | H17 | sing | 1.09Å | 1.10Å | |
C18 | H18 | sing | 1.08Å | 1.08Å | |
C19 | H19 | sing | 1.08Å | 1.08Å | |
C20 | H20 | sing | 1.08Å | 1.08Å | |
C23 | H21 | sing | 1.08Å | 1.08Å | |
C26 | H22 | sing | 1.09Å | 1.10Å | |
N03 | H23 | sing | 0.97Å | 1.00Å | |
N27 | H24 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
F22 | C21 | C23 | 120.4° | 120.1° |
F22 | C21 | C20 | 119.5° | 120.0° |
C21 | C23 | C17 | 120.3° | 120.0° |
C23 | C21 | C20 | 120.0° | 119.9° |
C21 | C23 | H21 | 119.9° | 120.0° |
C23 | C17 | C16 | 119.7° | 120.0° |
C23 | C17 | C18 | 119.5° | 120.0° |
C17 | C23 | H21 | 119.9° | 120.0° |
C21 | C20 | C19 | 119.8° | 120.0° |
C21 | C20 | H20 | 120.1° | 120.0° |
C17 | C16 | N15 | 114.2° | 109.5° |
C16 | C17 | C18 | 120.7° | 120.0° |
C17 | C16 | H16 | 108.3° | 109.5° |
C17 | C16 | H17 | 108.3° | 109.5° |
C16 | N15 | N24 | 127.3° | 125.9° |
C16 | N15 | C14 | 124.9° | 125.9° |
N15 | C16 | H16 | 108.3° | 109.5° |
N15 | C16 | H17 | 108.3° | 109.5° |
C17 | C18 | C19 | 120.4° | 120.0° |
C17 | C18 | H18 | 119.8° | 120.0° |
C20 | C19 | C18 | 120.0° | 120.0° |
C20 | C19 | H19 | 120.0° | 120.0° |
C19 | C20 | H20 | 120.1° | 120.0° |
N24 | N15 | C14 | 107.8° | 108.2° |
N15 | N24 | N25 | 108.1° | 110.2° |
N15 | C14 | C13 | 108.2° | 106.2° |
N15 | C14 | H15 | 125.9° | 126.9° |
N24 | N25 | C13 | 108.2° | 108.9° |
C14 | C13 | N25 | 107.7° | 106.5° |
C14 | C13 | C12 | 126.4° | 126.8° |
C13 | C14 | H15 | 125.9° | 126.9° |
C19 | C18 | H18 | 119.8° | 120.0° |
C18 | C19 | H19 | 120.0° | 120.0° |
N25 | C13 | C12 | 125.9° | 126.8° |
C10 | C11 | C12 | 112.9° | 109.5° |
C11 | C10 | C09 | 107.2° | 109.4° |
C11 | C10 | H9 | 110.0° | 109.5° |
C11 | C10 | H10 | 110.0° | 109.5° |
C10 | C11 | H11 | 108.6° | 109.5° |
C10 | C11 | H12 | 108.6° | 109.5° |
C11 | C12 | C13 | 107.7° | 109.5° |
C12 | C11 | H11 | 108.6° | 109.5° |
C12 | C11 | H12 | 108.6° | 109.5° |
C11 | C12 | H13 | 109.9° | 109.5° |
C11 | C12 | H14 | 109.9° | 109.5° |
C13 | C12 | H13 | 109.9° | 109.5° |
C13 | C12 | H14 | 109.9° | 109.4° |
C10 | C09 | C08 | 110.3° | 109.4° |
C10 | C09 | H7 | 109.2° | 109.5° |
C10 | C09 | H8 | 109.3° | 109.5° |
C09 | C10 | H9 | 110.0° | 109.5° |
C09 | C10 | H10 | 110.0° | 109.5° |
C09 | C08 | C07 | 111.0° | 109.4° |
C09 | C08 | H5 | 109.1° | 109.5° |
C09 | C08 | H6 | 109.0° | 109.5° |
C08 | C09 | H7 | 109.3° | 109.5° |
C08 | C09 | H8 | 109.2° | 109.5° |
C08 | C07 | C26 | 108.4° | 110.7° |
C08 | C07 | S06 | 110.3° | 111.0° |
C08 | C07 | H4 | 111.9° | 110.8° |
C07 | C08 | H5 | 109.1° | 109.5° |
C07 | C08 | H6 | 109.1° | 109.5° |
C26 | C07 | S06 | 105.2° | 102.7° |
C07 | C26 | N27 | 117.6° | 109.2° |
C07 | C26 | C04 | 104.4° | 112.6° |
C26 | C07 | H4 | 112.2° | 110.7° |
C07 | C26 | H22 | 103.4° | 110.2° |
C07 | S06 | C05 | 81.3° | 95.1° |
S06 | C07 | H4 | 108.7° | 110.6° |
N27 | C26 | C04 | 119.5° | 104.1° |
C26 | N27 | C02 | 105.4° | 109.1° |
N27 | C26 | H22 | 105.4° | 110.1° |
C26 | N27 | H24 | 127.3° | 125.5° |
C26 | C04 | C05 | 111.5° | 112.1° |
C26 | C04 | N03 | 105.8° | 104.0° |
C26 | C04 | H1 | 110.8° | 110.9° |
C04 | C26 | H22 | 104.6° | 110.6° |
N27 | C02 | N03 | 105.0° | 113.9° |
N27 | C02 | O01 | 126.5° | 123.1° |
C02 | N27 | H24 | 127.3° | 125.4° |
S06 | C05 | C04 | 102.5° | 102.7° |
S06 | C05 | H2 | 111.2° | 110.8° |
S06 | C05 | H3 | 111.2° | 110.9° |
C05 | C04 | N03 | 111.0° | 109.2° |
C05 | C04 | H1 | 108.4° | 110.3° |
C04 | C05 | H2 | 111.2° | 110.8° |
C04 | C05 | H3 | 111.2° | 110.8° |
C04 | N03 | C02 | 104.2° | 109.0° |
N03 | C04 | H1 | 109.5° | 110.2° |
C04 | N03 | H23 | 127.9° | 125.4° |
N03 | C02 | O01 | 128.5° | 123.0° |
C02 | N03 | H23 | 127.9° | 125.5° |
H2 | C05 | H3 | 109.5° | 110.6° |
H5 | C08 | H6 | 109.5° | 109.5° |
H7 | C09 | H8 | 109.5° | 109.5° |
H9 | C10 | H10 | 109.4° | 109.5° |
H11 | C11 | H12 | 109.5° | 109.5° |
H13 | C12 | H14 | 109.5° | 109.5° |
H16 | C16 | H17 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
F22 | C21 | C23 | C20 | 179.9° | 179.8° |
F22 | C21 | C23 | C17 | 179.7° | 179.7° |
F22 | C21 | C20 | C19 | 180.0° | 180.0° |
F22 | C21 | C20 | H20 | 0.0° | 0.0° |
F22 | C21 | C23 | H21 | 0.3° | 0.2° |
C21 | C23 | C17 | H21 | 180.0° | 179.4° |
C21 | C23 | C17 | C16 | 179.5° | 179.7° |
C21 | C23 | C17 | C18 | 0.6° | 0.6° |
C23 | C21 | C20 | C19 | 0.1° | 0.3° |
C23 | C21 | C20 | H20 | 179.9° | 179.8° |
C17 | C23 | C21 | C20 | 0.2° | 0.5° |
C23 | C17 | C16 | C18 | 178.8° | 179.7° |
C23 | C17 | C16 | N15 | 137.3° | 90.3° |
C23 | C17 | C18 | C19 | 0.8° | 0.4° |
C23 | C17 | C16 | H16 | 102.0° | 29.7° |
C23 | C17 | C16 | H17 | 16.6° | 149.7° |
C23 | C17 | C18 | H18 | 179.2° | 179.7° |
C21 | C20 | C19 | H20 | 180.0° | 180.0° |
C21 | C20 | C19 | C18 | 0.1° | 0.0° |
C21 | C20 | C19 | H19 | 179.9° | 180.0° |
C20 | C21 | C23 | H21 | 179.8° | 180.0° |
C17 | C16 | N15 | H16 | 120.7° | 120.0° |
C17 | C16 | N15 | H17 | 120.7° | 120.0° |
C17 | C16 | N15 | N24 | 24.5° | 55.0° |
C17 | C16 | N15 | C14 | 155.9° | 125.0° |
C16 | C17 | C18 | C19 | 179.6° | 179.9° |
C17 | C16 | H16 | H17 | 117.9° | 120.0° |
C16 | C17 | C18 | H18 | 0.4° | 0.0° |
C16 | C17 | C23 | H21 | 0.5° | 0.3° |
N15 | C16 | C17 | C18 | 43.9° | 90.0° |
C16 | N15 | N24 | C14 | 179.7° | 180.0° |
C16 | N15 | N24 | N25 | 179.9° | 179.7° |
C16 | N15 | C14 | C13 | 180.0° | 180.0° |
C16 | N15 | C14 | H15 | 0.0° | 0.1° |
N15 | C16 | H16 | H17 | 117.8° | 120.0° |
C17 | C18 | C19 | C20 | 0.5° | 0.1° |
C17 | C18 | C19 | H18 | 180.0° | 179.9° |
C18 | C17 | C16 | H16 | 76.8° | 150.0° |
C18 | C17 | C16 | H17 | 164.6° | 30.0° |
C17 | C18 | C19 | H19 | 179.5° | 180.0° |
C18 | C17 | C23 | H21 | 179.4° | 180.0° |
C20 | C19 | C18 | H19 | 180.0° | 180.0° |
C20 | C19 | C18 | H18 | 179.5° | 180.0° |
N24 | N15 | C14 | C13 | 0.3° | 0.0° |
N15 | N24 | N25 | C13 | 0.0° | 0.4° |
N24 | N15 | C14 | H15 | 179.7° | 180.0° |
N24 | N15 | C16 | H16 | 145.2° | 175.0° |
N24 | N15 | C16 | H17 | 96.2° | 65.1° |
C14 | N15 | N24 | N25 | 0.2° | 0.3° |
N15 | C14 | C13 | H15 | 180.0° | 180.0° |
N15 | C14 | C13 | N25 | 0.4° | 0.2° |
N15 | C14 | C13 | C12 | 179.6° | 180.0° |
C14 | N15 | C16 | H16 | 35.2° | 5.0° |
C14 | N15 | C16 | H17 | 83.4° | 115.0° |
N24 | N25 | C13 | C14 | 0.2° | 0.4° |
N24 | N25 | C13 | C12 | 179.8° | 179.8° |
C14 | C13 | N25 | C12 | 180.0° | 179.8° |
C14 | C13 | C12 | C11 | 112.6° | 125.0° |
C14 | C13 | C12 | H13 | 7.2° | 5.0° |
C14 | C13 | C12 | H14 | 127.7° | 115.0° |
C18 | C19 | C20 | H20 | 179.9° | 180.0° |
N25 | C13 | C12 | C11 | 67.5° | 55.3° |
N25 | C13 | C12 | H13 | 172.8° | 175.3° |
N25 | C13 | C12 | H14 | 52.3° | 64.7° |
N25 | C13 | C14 | H15 | 179.6° | 179.8° |
C10 | C11 | C12 | H11 | 120.5° | 120.0° |
C10 | C11 | C12 | H12 | 120.5° | 120.0° |
C10 | C11 | C12 | C13 | 81.3° | 180.0° |
C11 | C10 | C09 | H9 | 119.7° | 120.0° |
C11 | C10 | C09 | H10 | 119.7° | 120.0° |
C11 | C10 | C09 | C08 | 171.3° | 180.0° |
C11 | C10 | C09 | H7 | 68.6° | 60.0° |
C11 | C10 | C09 | H8 | 51.2° | 60.0° |
C11 | C10 | H9 | H10 | 121.0° | 120.0° |
C10 | C11 | H11 | H12 | 118.4° | 120.0° |
C10 | C11 | C12 | H13 | 159.0° | 60.0° |
C10 | C11 | C12 | H14 | 38.5° | 60.0° |
C11 | C12 | C13 | H13 | 119.7° | 120.0° |
C11 | C12 | C13 | H14 | 119.7° | 120.0° |
C12 | C11 | C10 | C09 | 99.1° | 180.0° |
C12 | C11 | C10 | H9 | 141.2° | 60.0° |
C12 | C11 | C10 | H10 | 20.5° | 60.0° |
C12 | C11 | H11 | H12 | 118.5° | 120.0° |
C11 | C12 | H13 | H14 | 120.8° | 120.0° |
C13 | C12 | C11 | H11 | 39.2° | 60.0° |
C13 | C12 | C11 | H12 | 158.2° | 60.0° |
C13 | C12 | H13 | H14 | 120.8° | 120.0° |
C12 | C13 | C14 | H15 | 0.4° | 0.0° |
C10 | C09 | C08 | H7 | 120.1° | 120.0° |
C10 | C09 | C08 | H8 | 120.1° | 120.0° |
C10 | C09 | C08 | C07 | 175.5° | 180.0° |
C10 | C09 | C08 | H5 | 55.3° | 60.1° |
C10 | C09 | C08 | H6 | 64.2° | 60.0° |
C10 | C09 | H7 | H8 | 119.6° | 120.0° |
C09 | C10 | H9 | H10 | 121.0° | 120.0° |
C09 | C10 | C11 | H11 | 140.4° | 60.0° |
C09 | C10 | C11 | H12 | 21.4° | 60.0° |
C09 | C08 | C07 | H5 | 120.2° | 119.9° |
C09 | C08 | C07 | H6 | 120.2° | 120.0° |
C09 | C08 | C07 | C26 | 157.6° | 175.0° |
C09 | C08 | C07 | S06 | 43.0° | 71.6° |
C09 | C08 | C07 | H4 | 78.1° | 51.7° |
C09 | C08 | H5 | H6 | 119.2° | 120.0° |
C08 | C09 | H7 | H8 | 119.6° | 120.0° |
C08 | C09 | C10 | H9 | 51.7° | 60.0° |
C08 | C09 | C10 | H10 | 69.0° | 60.0° |
C08 | C07 | C26 | S06 | 118.0° | 118.5° |
C08 | C07 | C26 | H4 | 124.0° | 123.4° |
C08 | C07 | S06 | H4 | 123.0° | 123.4° |
C08 | C07 | C26 | N27 | 29.9° | 28.0° |
C08 | C07 | C26 | C04 | 165.0° | 143.1° |
C08 | C07 | S06 | C05 | 171.3° | 152.9° |
C07 | C08 | H5 | H6 | 119.3° | 120.0° |
C07 | C08 | C09 | H7 | 64.3° | 60.0° |
C07 | C08 | C09 | H8 | 55.4° | 60.0° |
C08 | C07 | C26 | H22 | 85.8° | 93.0° |
C26 | C07 | S06 | H4 | 120.3° | 118.2° |
C07 | C26 | N27 | C04 | 128.3° | 120.4° |
C07 | C26 | N27 | H22 | 114.5° | 121.1° |
C07 | C26 | C04 | H22 | 108.3° | 123.7° |
C07 | C26 | N27 | C02 | 125.0° | 120.2° |
C26 | C07 | S06 | C05 | 54.6° | 34.5° |
C07 | C26 | C04 | C05 | 10.4° | 0.0° |
C07 | C26 | C04 | N03 | 131.1° | 117.8° |
C07 | C26 | C04 | H1 | 110.4° | 123.8° |
C26 | C07 | C08 | H5 | 82.1° | 65.0° |
C26 | C07 | C08 | H6 | 37.4° | 55.0° |
C07 | C26 | N27 | H24 | 55.0° | 59.5° |
S06 | C07 | C26 | N27 | 88.1° | 90.5° |
S06 | C07 | C26 | C04 | 47.0° | 24.5° |
C07 | S06 | C05 | C04 | 45.4° | 34.6° |
C07 | S06 | C05 | H2 | 164.3° | 83.7° |
C07 | S06 | C05 | H3 | 73.4° | 153.0° |
S06 | C07 | C08 | H5 | 163.2° | 48.4° |
S06 | C07 | C08 | H6 | 77.2° | 168.4° |
S06 | C07 | C26 | H22 | 156.2° | 148.4° |
N27 | C26 | C04 | H22 | 117.6° | 118.1° |
C26 | N27 | C02 | H24 | 180.0° | 179.7° |
N27 | C26 | C04 | C05 | 123.7° | 118.2° |
N27 | C26 | C04 | N03 | 3.0° | 0.3° |
C26 | N27 | C02 | N03 | 2.0° | 0.1° |
C26 | N27 | C02 | O01 | 178.2° | 179.8° |
N27 | C26 | C04 | H1 | 115.5° | 118.1° |
N27 | C26 | C07 | H4 | 153.9° | 151.4° |
C04 | C26 | N27 | C02 | 3.3° | 0.3° |
C26 | C04 | C05 | S06 | 28.1° | 24.4° |
C26 | C04 | C05 | N03 | 117.6° | 114.7° |
C26 | C04 | C05 | H1 | 122.2° | 124.1° |
C26 | C04 | N03 | H1 | 119.4° | 118.9° |
C26 | C04 | N03 | C02 | 1.2° | 0.3° |
C26 | C04 | C05 | H2 | 147.0° | 93.9° |
C26 | C04 | C05 | H3 | 90.7° | 142.9° |
C04 | C26 | C07 | H4 | 70.9° | 93.6° |
C26 | C04 | N03 | H23 | 178.8° | 179.6° |
C04 | C26 | N27 | H24 | 176.8° | 179.9° |
N27 | C02 | N03 | C04 | 0.4° | 0.2° |
N27 | C02 | N03 | O01 | 179.8° | 179.8° |
C02 | N27 | C26 | H22 | 120.4° | 118.7° |
N27 | C02 | N03 | H23 | 179.6° | 179.8° |
S06 | C05 | C04 | H2 | 118.9° | 118.3° |
S06 | C05 | C04 | H3 | 118.9° | 118.5° |
S06 | C05 | C04 | N03 | 89.5° | 90.3° |
S06 | C05 | C04 | H1 | 150.3° | 148.5° |
S06 | C05 | H2 | H3 | 123.2° | 123.5° |
C05 | S06 | C07 | H4 | 65.7° | 83.7° |
C05 | C04 | N03 | H1 | 119.5° | 121.3° |
C05 | C04 | N03 | C02 | 122.3° | 120.1° |
C04 | C05 | H2 | H3 | 123.2° | 123.2° |
C05 | C04 | C26 | H22 | 118.7° | 123.7° |
C05 | C04 | N03 | H23 | 57.7° | 59.8° |
C04 | N03 | C02 | H23 | 180.0° | 179.9° |
C04 | N03 | C02 | O01 | 179.8° | 180.0° |
N03 | C04 | C05 | H2 | 29.4° | 151.4° |
N03 | C04 | C05 | H3 | 151.7° | 28.3° |
N03 | C04 | C26 | H22 | 120.6° | 118.5° |
C02 | N03 | C04 | H1 | 118.2° | 118.6° |
N03 | C02 | N27 | H24 | 178.0° | 179.7° |
O01 | C02 | N03 | H23 | 0.3° | 0.1° |
O01 | C02 | N27 | H24 | 1.8° | 0.1° |
H1 | C04 | C05 | H2 | 90.8° | 30.2° |
H1 | C04 | C05 | H3 | 31.5° | 93.0° |
H1 | C04 | C26 | H22 | 2.1° | 0.0° |
H1 | C04 | N03 | H23 | 61.8° | 61.5° |
H4 | C07 | C08 | H5 | 42.1° | 171.7° |
H4 | C07 | C08 | H6 | 161.7° | 68.3° |
H4 | C07 | C26 | H22 | 38.3° | 30.4° |
H5 | C08 | C09 | H7 | 175.4° | 180.0° |
H5 | C08 | C09 | H8 | 64.8° | 59.9° |
H6 | C08 | C09 | H7 | 55.9° | 60.0° |
H6 | C08 | C09 | H8 | 175.7° | 180.0° |
H7 | C09 | C10 | H9 | 171.8° | 180.0° |
H7 | C09 | C10 | H10 | 51.1° | 60.0° |
H8 | C09 | C10 | H9 | 68.4° | 60.0° |
H8 | C09 | C10 | H10 | 170.9° | NaN° |
H9 | C10 | C11 | H11 | 20.7° | 180.0° |
H9 | C10 | C11 | H12 | 98.3° | 60.0° |
H10 | C10 | C11 | H11 | 100.0° | 60.0° |
H10 | C10 | C11 | H12 | 141.1° | 180.0° |
H11 | C11 | C12 | H13 | 80.5° | 180.0° |
H11 | C11 | C12 | H14 | 159.0° | 60.0° |
H12 | C11 | C12 | H13 | 38.5° | 60.0° |
H12 | C11 | C12 | H14 | 82.0° | 180.0° |
H18 | C18 | C19 | H19 | 0.5° | 0.1° |
H19 | C19 | C20 | H20 | 0.1° | 0.0° |
H22 | C26 | N27 | H24 | 59.6° | 61.6° |