VXS
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C09 | C08 | sing | 1.53Å | 1.56Å | |
C09 | C10 | sing | 1.53Å | 1.54Å | |
C08 | N07 | sing | 1.47Å | 1.45Å | |
C10 | C11 | sing | 1.51Å | 1.52Å | |
N07 | C06 | sing | 1.39Å | 1.43Å | |
C12 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
C11 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
C06 | C18 | doub | 1.40Å | 1.45Å | Aromatic |
C06 | C05 | sing | 1.39Å | 1.39Å | Aromatic |
C18 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
O22 | C04 | doub | 1.21Å | 1.19Å | |
C16 | O17 | sing | 1.36Å | 1.38Å | |
C16 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
C05 | C04 | sing | 1.47Å | 1.51Å | |
C05 | C21 | doub | 1.41Å | 1.40Å | Aromatic |
C04 | N03 | sing | 1.35Å | 1.44Å | |
C19 | C20 | doub | 1.39Å | 1.43Å | Aromatic |
C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
C21 | C02 | sing | 1.48Å | 1.53Å | |
N03 | C02 | sing | 1.35Å | 1.41Å | |
C02 | O01 | doub | 1.21Å | 1.18Å | |
C10 | H1 | sing | 1.09Å | 1.10Å | |
C10 | H2 | sing | 1.09Å | 1.10Å | |
C12 | H3 | sing | 1.08Å | 1.08Å | |
C13 | H4 | sing | 1.08Å | 1.08Å | |
C14 | H5 | sing | 1.08Å | 1.08Å | |
C15 | H6 | sing | 1.08Å | 1.08Å | |
C18 | H7 | sing | 1.08Å | 1.08Å | |
C19 | H8 | sing | 1.08Å | 1.08Å | |
C20 | H9 | sing | 1.08Å | 1.08Å | |
C08 | H10 | sing | 1.09Å | 1.10Å | |
C08 | H11 | sing | 1.09Å | 1.10Å | |
C09 | H12 | sing | 1.09Å | 1.10Å | |
C09 | H13 | sing | 1.09Å | 1.10Å | |
N03 | H14 | sing | 0.97Å | 1.00Å | |
N07 | H15 | sing | 0.97Å | 1.00Å | |
O17 | H16 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C08 | C09 | C10 | 116.1° | 109.5° |
C09 | C08 | N07 | 112.8° | 109.5° |
C09 | C08 | H10 | 108.6° | 109.5° |
C09 | C08 | H11 | 108.6° | 109.4° |
C08 | C09 | H12 | 107.8° | 109.5° |
C08 | C09 | H13 | 107.8° | 109.5° |
C09 | C10 | C11 | 117.1° | 109.5° |
C09 | C10 | H1 | 107.5° | 109.5° |
C09 | C10 | H2 | 107.5° | 109.5° |
C10 | C09 | H12 | 107.8° | 109.5° |
C10 | C09 | H13 | 107.8° | 109.4° |
C08 | N07 | C06 | 128.1° | 120.0° |
N07 | C08 | H10 | 108.6° | 109.5° |
N07 | C08 | H11 | 108.6° | 109.5° |
C08 | N07 | H15 | 104.6° | 120.0° |
C10 | C11 | C12 | 122.9° | 120.0° |
C10 | C11 | C16 | 122.5° | 120.0° |
C11 | C10 | H1 | 107.5° | 109.5° |
C11 | C10 | H2 | 107.5° | 109.5° |
N07 | C06 | C18 | 120.0° | 120.3° |
N07 | C06 | C05 | 124.7° | 120.2° |
C06 | N07 | H15 | 104.6° | 120.0° |
C11 | C12 | C13 | 123.8° | 120.0° |
C12 | C11 | C16 | 114.6° | 120.0° |
C11 | C12 | H3 | 118.1° | 120.0° |
C12 | C13 | C14 | 119.2° | 120.2° |
C13 | C12 | H3 | 118.1° | 120.0° |
C12 | C13 | H4 | 120.4° | 119.9° |
C11 | C16 | O17 | 115.6° | 120.0° |
C11 | C16 | C15 | 124.1° | 119.9° |
C13 | C14 | C15 | 119.6° | 120.0° |
C14 | C13 | H4 | 120.4° | 119.9° |
C13 | C14 | H5 | 120.2° | 120.0° |
C18 | C06 | C05 | 115.3° | 119.5° |
C06 | C18 | C19 | 122.0° | 120.4° |
C06 | C18 | H7 | 119.0° | 119.8° |
C06 | C05 | C04 | 128.7° | 134.4° |
C06 | C05 | C21 | 123.3° | 119.7° |
C18 | C19 | C20 | 120.3° | 120.6° |
C19 | C18 | H7 | 119.0° | 119.8° |
C18 | C19 | H8 | 119.8° | 119.7° |
O22 | C04 | C05 | 131.7° | 125.7° |
O22 | C04 | N03 | 122.5° | 125.7° |
O17 | C16 | C15 | 120.3° | 120.1° |
C16 | O17 | H16 | 109.5° | 114.0° |
C16 | C15 | C14 | 118.8° | 119.9° |
C16 | C15 | H6 | 120.6° | 120.0° |
C15 | C14 | H5 | 120.2° | 120.0° |
C14 | C15 | H6 | 120.6° | 120.0° |
C04 | C05 | C21 | 108.0° | 106.0° |
C05 | C04 | N03 | 105.9° | 108.7° |
C05 | C21 | C20 | 121.4° | 119.9° |
C05 | C21 | C02 | 108.8° | 105.8° |
C04 | N03 | C02 | 112.2° | 111.1° |
C04 | N03 | H14 | 123.9° | 124.5° |
C19 | C20 | C21 | 117.6° | 120.0° |
C20 | C19 | H8 | 119.8° | 119.8° |
C19 | C20 | H9 | 121.2° | 120.0° |
C20 | C21 | C02 | 129.8° | 134.3° |
C21 | C20 | H9 | 121.2° | 120.0° |
C21 | C02 | N03 | 105.2° | 108.5° |
C21 | C02 | O01 | 133.5° | 125.8° |
N03 | C02 | O01 | 121.3° | 125.7° |
C02 | N03 | H14 | 123.9° | 124.5° |
H1 | C10 | H2 | 109.4° | 109.4° |
H10 | C08 | H11 | 109.5° | 109.5° |
H12 | C09 | H13 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C08 | C09 | C10 | H12 | 121.0° | 120.1° |
C08 | C09 | C10 | H13 | 120.9° | 120.0° |
C09 | C08 | N07 | H10 | 120.5° | 120.0° |
C09 | C08 | N07 | H11 | 120.5° | 119.9° |
C08 | C09 | C10 | C11 | 144.0° | 180.0° |
C09 | C08 | N07 | C06 | 128.6° | 180.0° |
C08 | C09 | C10 | H1 | 22.9° | 59.9° |
C08 | C09 | C10 | H2 | 94.9° | 60.0° |
C09 | C08 | H10 | H11 | 118.5° | 120.0° |
C08 | C09 | H12 | H13 | 117.0° | 120.0° |
C09 | C08 | N07 | H15 | 6.2° | 0.0° |
C10 | C09 | C08 | N07 | 112.0° | 180.0° |
C09 | C10 | C11 | H1 | 121.1° | 120.1° |
C09 | C10 | C11 | H2 | 121.1° | 120.0° |
C09 | C10 | C11 | C12 | 22.6° | 94.7° |
C09 | C10 | C11 | C16 | 157.6° | 84.9° |
C09 | C10 | H1 | H2 | 116.6° | 120.0° |
C10 | C09 | C08 | H10 | 127.6° | 60.0° |
C10 | C09 | C08 | H11 | 8.5° | 60.1° |
C10 | C09 | H12 | H13 | 117.0° | 120.0° |
C08 | N07 | C06 | H15 | 122.5° | 179.9° |
C08 | N07 | C06 | C18 | 8.9° | 0.1° |
C08 | N07 | C06 | C05 | 172.4° | 179.5° |
N07 | C08 | H10 | H11 | 118.5° | 120.0° |
N07 | C08 | C09 | H12 | 127.1° | 60.0° |
N07 | C08 | C09 | H13 | 9.0° | 60.0° |
C10 | C11 | C12 | C16 | 179.8° | 179.6° |
C10 | C11 | C12 | C13 | 179.9° | 180.0° |
C10 | C11 | C16 | O17 | 0.1° | 0.1° |
C10 | C11 | C16 | C15 | 179.9° | 179.7° |
C11 | C10 | H1 | H2 | 116.5° | 119.9° |
C10 | C11 | C12 | H3 | 0.1° | 0.1° |
C11 | C10 | C09 | H12 | 95.0° | 59.9° |
C11 | C10 | C09 | H13 | 23.1° | 60.0° |
N07 | C06 | C18 | C05 | 178.9° | 179.5° |
N07 | C06 | C18 | C19 | 178.9° | 180.0° |
N07 | C06 | C05 | C04 | 0.8° | 0.4° |
N07 | C06 | C05 | C21 | 178.8° | 180.0° |
N07 | C06 | C18 | H7 | 1.1° | 0.3° |
C06 | N07 | C08 | H10 | 110.9° | 60.0° |
C06 | N07 | C08 | H11 | 8.2° | 60.0° |
C11 | C12 | C13 | H3 | 180.0° | 179.9° |
C11 | C12 | C13 | C14 | 0.2° | 0.1° |
C12 | C11 | C16 | O17 | 179.7° | 179.7° |
C12 | C11 | C16 | C15 | 0.3° | 0.7° |
C12 | C11 | C10 | H1 | 143.7° | 25.4° |
C12 | C11 | C10 | H2 | 98.5° | 145.3° |
C11 | C12 | C13 | H4 | 179.8° | 179.9° |
C13 | C12 | C11 | C16 | 0.1° | 0.4° |
C12 | C13 | C14 | H4 | 180.0° | 180.0° |
C12 | C13 | C14 | C15 | 0.3° | 0.1° |
C12 | C13 | C14 | H5 | 179.7° | 180.0° |
C11 | C16 | O17 | C15 | 180.0° | 179.6° |
C11 | C16 | C15 | C14 | 0.2° | 0.6° |
C16 | C11 | C10 | H1 | 36.5° | 155.0° |
C16 | C11 | C10 | H2 | 81.3° | 35.1° |
C16 | C11 | C12 | H3 | 179.9° | 179.7° |
C11 | C16 | C15 | H6 | 179.8° | 179.7° |
C11 | C16 | O17 | H16 | 180.0° | 90.0° |
C13 | C14 | C15 | C16 | 0.1° | 0.3° |
C13 | C14 | C15 | H5 | 180.0° | 179.9° |
C14 | C13 | C12 | H3 | 179.8° | 180.0° |
C13 | C14 | C15 | H6 | 179.9° | 180.0° |
C06 | C18 | C19 | H7 | 180.0° | 179.7° |
C18 | C06 | C05 | C04 | 179.6° | 179.9° |
C18 | C06 | C05 | C21 | 0.0° | 0.5° |
C06 | C18 | C19 | C20 | 0.6° | 0.3° |
C06 | C18 | C19 | H8 | 179.4° | 179.8° |
C18 | C06 | N07 | H15 | 131.3° | 180.0° |
C05 | C06 | C18 | C19 | 0.0° | 0.6° |
C06 | C05 | C04 | O22 | 0.8° | 0.4° |
C06 | C05 | C04 | C21 | 179.6° | 179.6° |
C06 | C05 | C04 | N03 | 179.7° | 179.7° |
C06 | C05 | C21 | C20 | 0.7° | 0.3° |
C06 | C05 | C21 | C02 | 179.9° | 179.7° |
C05 | C06 | C18 | H7 | 180.0° | 179.8° |
C05 | C06 | N07 | H15 | 49.9° | 0.6° |
C18 | C19 | C20 | H8 | 180.0° | 179.9° |
C18 | C19 | C20 | C21 | 1.2° | 0.0° |
C18 | C19 | C20 | H9 | 178.8° | 180.0° |
O22 | C04 | C05 | N03 | 178.9° | 180.0° |
O22 | C04 | C05 | C21 | 178.8° | 180.0° |
O22 | C04 | N03 | C02 | 179.1° | 180.0° |
O22 | C04 | N03 | H14 | 0.9° | 0.0° |
O17 | C16 | C15 | C14 | 179.8° | 179.8° |
O17 | C16 | C15 | H6 | 0.2° | 0.1° |
C16 | C15 | C14 | H6 | 180.0° | 179.7° |
C16 | C15 | C14 | H5 | 179.9° | 179.7° |
C15 | C16 | O17 | H16 | 0.0° | 89.6° |
C15 | C14 | C13 | H4 | 179.7° | 180.0° |
C04 | C05 | C21 | C20 | 179.7° | 180.0° |
C04 | C05 | C21 | C02 | 0.2° | 0.0° |
C05 | C04 | N03 | C02 | 0.1° | 0.0° |
C05 | C04 | N03 | H14 | 179.9° | 179.9° |
C21 | C05 | C04 | N03 | 0.1° | 0.0° |
C05 | C21 | C20 | C19 | 1.2° | 0.0° |
C05 | C21 | C20 | C02 | 179.3° | 180.0° |
C05 | C21 | C02 | N03 | 0.3° | 0.0° |
C05 | C21 | C02 | O01 | 179.8° | 180.0° |
C05 | C21 | C20 | H9 | 178.8° | 180.0° |
C04 | N03 | C02 | C21 | 0.2° | 0.0° |
C04 | N03 | C02 | H14 | 180.0° | 179.9° |
C04 | N03 | C02 | O01 | 179.9° | 180.0° |
C19 | C20 | C21 | H9 | 180.0° | 179.9° |
C19 | C20 | C21 | C02 | 179.5° | 180.0° |
C20 | C19 | C18 | H7 | 179.4° | 180.0° |
C20 | C21 | C02 | N03 | 179.7° | 180.0° |
C20 | C21 | C02 | O01 | 0.5° | 0.0° |
C21 | C20 | C19 | H8 | 178.8° | 179.9° |
C21 | C02 | N03 | O01 | 179.9° | 180.0° |
C02 | C21 | C20 | H9 | 0.5° | 0.0° |
C21 | C02 | N03 | H14 | 179.8° | 180.0° |
O01 | C02 | N03 | H14 | 0.1° | 0.0° |
H1 | C10 | C09 | H12 | 143.9° | 180.0° |
H1 | C10 | C09 | H13 | 98.0° | 60.1° |
H2 | C10 | C09 | H12 | 26.1° | 60.1° |
H2 | C10 | C09 | H13 | 144.2° | 180.0° |
H3 | C12 | C13 | H4 | 0.2° | 0.0° |
H4 | C13 | C14 | H5 | 0.3° | 0.0° |
H5 | C14 | C15 | H6 | 0.1° | 0.1° |
H7 | C18 | C19 | H8 | 0.6° | 0.1° |
H8 | C19 | C20 | H9 | 1.2° | 0.1° |
H10 | C08 | C09 | H12 | 6.6° | 180.0° |
H10 | C08 | C09 | H13 | 111.5° | 60.0° |
H10 | C08 | N07 | H15 | 126.7° | 120.1° |
H11 | C08 | C09 | H12 | 112.4° | 60.0° |
H11 | C08 | C09 | H13 | 129.5° | 180.0° |
H11 | C08 | N07 | H15 | 114.3° | 119.9° |