H4V
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C13 | O12 | sing | 1.45Å | 1.43Å | |
O14 | C11 | doub | 1.22Å | 1.23Å | |
O12 | C11 | sing | 1.35Å | 1.41Å | |
C11 | C10 | sing | 1.48Å | 1.50Å | |
I01 | C02 | sing | 2.10Å | 2.12Å | |
C15 | C10 | doub | 1.40Å | 1.38Å | Aromatic |
C15 | C16 | sing | 1.38Å | 1.42Å | Aromatic |
C10 | C09 | sing | 1.40Å | 1.42Å | Aromatic |
N03 | C02 | doub | 1.32Å | 1.34Å | Aromatic |
N03 | C04 | sing | 1.32Å | 1.29Å | Aromatic |
C02 | C26 | sing | 1.38Å | 1.43Å | Aromatic |
C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
N05 | C04 | sing | 1.39Å | 1.39Å | |
N05 | C06 | sing | 1.35Å | 1.42Å | |
C04 | N22 | doub | 1.32Å | 1.32Å | Aromatic |
C26 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
O19 | S08 | doub | 1.42Å | 1.40Å | |
N07 | C06 | sing | 1.35Å | 1.39Å | |
N07 | S08 | sing | 1.66Å | 1.59Å | |
C09 | S08 | sing | 1.76Å | 1.80Å | |
C09 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
C06 | O21 | doub | 1.22Å | 1.25Å | |
N22 | C23 | sing | 1.33Å | 1.37Å | Aromatic |
S08 | O20 | doub | 1.42Å | 1.39Å | |
C23 | O24 | sing | 1.36Å | 1.41Å | |
C17 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
C25 | O24 | sing | 1.43Å | 1.41Å | |
N05 | H1 | sing | 0.97Å | 1.00Å | |
N07 | H2 | sing | 0.97Å | 1.00Å | |
C13 | H3 | sing | 1.09Å | 1.10Å | |
C13 | H4 | sing | 1.09Å | 1.10Å | |
C13 | H5 | sing | 1.09Å | 1.10Å | |
C15 | H6 | sing | 1.08Å | 1.08Å | |
C16 | H7 | sing | 1.08Å | 1.08Å | |
C17 | H8 | sing | 1.08Å | 1.08Å | |
C18 | H9 | sing | 1.08Å | 1.08Å | |
C25 | H10 | sing | 1.09Å | 1.10Å | |
C25 | H11 | sing | 1.09Å | 1.10Å | |
C25 | H12 | sing | 1.09Å | 1.10Å | |
C26 | H13 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C13 | O12 | C11 | 112.5° | 117.0° |
O12 | C13 | H3 | 109.5° | 109.5° |
O12 | C13 | H4 | 109.5° | 109.5° |
O12 | C13 | H5 | 109.5° | 109.4° |
O14 | C11 | O12 | 119.4° | 119.9° |
O14 | C11 | C10 | 122.0° | 120.0° |
O12 | C11 | C10 | 118.6° | 120.0° |
C11 | C10 | C15 | 116.0° | 120.1° |
C11 | C10 | C09 | 122.7° | 120.1° |
I01 | C02 | N03 | 115.5° | 120.3° |
I01 | C02 | C26 | 124.6° | 120.4° |
C10 | C15 | C16 | 118.8° | 119.9° |
C15 | C10 | C09 | 121.2° | 119.7° |
C10 | C15 | H6 | 120.6° | 120.1° |
C15 | C16 | C17 | 120.5° | 120.1° |
C16 | C15 | H6 | 120.6° | 120.1° |
C15 | C16 | H7 | 119.7° | 119.9° |
C10 | C09 | S08 | 124.2° | 120.1° |
C10 | C09 | C18 | 119.5° | 119.8° |
C02 | N03 | C04 | 122.2° | 120.9° |
N03 | C02 | C26 | 119.9° | 119.3° |
N03 | C04 | N05 | 115.5° | 119.2° |
N03 | C04 | N22 | 122.5° | 121.7° |
C02 | C26 | C23 | 114.5° | 118.5° |
C02 | C26 | H13 | 122.8° | 120.7° |
C16 | C17 | C18 | 121.0° | 120.3° |
C17 | C16 | H7 | 119.8° | 120.0° |
C16 | C17 | H8 | 119.5° | 119.8° |
C04 | N05 | C06 | 125.7° | 120.0° |
N05 | C04 | N22 | 122.1° | 119.1° |
C04 | N05 | H1 | 117.1° | 120.0° |
N05 | C06 | N07 | 107.2° | 120.0° |
N05 | C06 | O21 | 129.2° | 120.0° |
C06 | N05 | H1 | 117.1° | 120.0° |
C04 | N22 | C23 | 119.0° | 120.6° |
C26 | C23 | N22 | 121.9° | 119.1° |
C26 | C23 | O24 | 121.5° | 120.4° |
C23 | C26 | H13 | 122.7° | 120.8° |
O19 | S08 | N07 | 105.9° | 106.4° |
O19 | S08 | C09 | 110.3° | 106.4° |
O19 | S08 | O20 | 106.5° | 123.2° |
C06 | N07 | S08 | 117.6° | 120.0° |
N07 | C06 | O21 | 123.6° | 120.0° |
C06 | N07 | H2 | 121.2° | 120.0° |
N07 | S08 | C09 | 113.7° | 107.2° |
N07 | S08 | O20 | 111.3° | 106.4° |
S08 | N07 | H2 | 121.2° | 120.0° |
S08 | C09 | C18 | 116.3° | 120.1° |
C09 | S08 | O20 | 108.7° | 106.4° |
C09 | C18 | C17 | 119.0° | 120.1° |
C09 | C18 | H9 | 120.5° | 119.9° |
N22 | C23 | O24 | 116.6° | 120.4° |
C23 | O24 | C25 | 114.2° | 117.0° |
C18 | C17 | H8 | 119.5° | 119.8° |
C17 | C18 | H9 | 120.5° | 120.0° |
O24 | C25 | H10 | 109.5° | 109.4° |
O24 | C25 | H11 | 109.5° | 109.5° |
O24 | C25 | H12 | 109.4° | 109.4° |
H3 | C13 | H4 | 109.5° | 109.5° |
H3 | C13 | H5 | 109.4° | 109.5° |
H4 | C13 | H5 | 109.5° | 109.5° |
H10 | C25 | H11 | 109.5° | 109.5° |
H10 | C25 | H12 | 109.5° | 109.5° |
H11 | C25 | H12 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C13 | O12 | C11 | O14 | 2.3° | 5.1° |
C13 | O12 | C11 | C10 | 176.4° | 174.9° |
O12 | C13 | H3 | H4 | 120.0° | 120.0° |
O12 | C13 | H3 | H5 | 120.0° | 119.9° |
O12 | C13 | H4 | H5 | 120.0° | 120.0° |
O14 | C11 | O12 | C10 | 178.7° | 180.0° |
O14 | C11 | C10 | C15 | 112.3° | 173.8° |
O14 | C11 | C10 | C09 | 71.1° | 6.2° |
O12 | C11 | C10 | C15 | 66.4° | 6.2° |
O12 | C11 | C10 | C09 | 110.2° | 173.8° |
C11 | O12 | C13 | H3 | 180.0° | 55.1° |
C11 | O12 | C13 | H4 | 60.0° | 65.0° |
C11 | O12 | C13 | H5 | 60.0° | 175.1° |
C11 | C10 | C15 | C09 | 176.6° | 180.0° |
C11 | C10 | C15 | C16 | 179.8° | 179.9° |
C11 | C10 | C09 | S08 | 1.7° | 0.0° |
C11 | C10 | C09 | C18 | 179.1° | 179.7° |
C11 | C10 | C15 | H6 | 0.2° | 0.0° |
I01 | C02 | N03 | C26 | 179.3° | 179.7° |
I01 | C02 | N03 | C04 | 179.2° | 180.0° |
I01 | C02 | C26 | C23 | 178.9° | 179.8° |
I01 | C02 | C26 | H13 | 1.1° | 0.0° |
C10 | C15 | C16 | H6 | 180.0° | 179.9° |
C10 | C15 | C16 | C17 | 1.8° | 0.1° |
C15 | C10 | C09 | S08 | 178.1° | 180.0° |
C15 | C10 | C09 | C18 | 2.7° | 0.3° |
C10 | C15 | C16 | H7 | 178.2° | 180.0° |
C16 | C15 | C10 | C09 | 3.2° | 0.1° |
C15 | C16 | C17 | H7 | 180.0° | 179.9° |
C15 | C16 | C17 | C18 | 0.1° | 0.3° |
C15 | C16 | C17 | H8 | 179.9° | 179.9° |
C10 | C09 | S08 | O19 | 87.5° | 175.7° |
C10 | C09 | S08 | N07 | 31.4° | 62.2° |
C10 | C09 | S08 | C18 | 179.3° | 179.7° |
C10 | C09 | S08 | O20 | 156.0° | 51.3° |
C10 | C09 | C18 | C17 | 0.6° | 0.5° |
C09 | C10 | C15 | H6 | 176.8° | 180.0° |
C10 | C09 | C18 | H9 | 179.3° | 179.7° |
C02 | N03 | C04 | N05 | 179.5° | 180.0° |
C02 | N03 | C04 | N22 | 0.7° | 0.0° |
N03 | C02 | C26 | C23 | 0.4° | 0.6° |
N03 | C02 | C26 | H13 | 179.7° | 179.7° |
C04 | N03 | C02 | C26 | 0.1° | 0.3° |
N03 | C04 | N05 | N22 | 178.8° | 180.0° |
N03 | C04 | N05 | C06 | 178.3° | 5.2° |
N03 | C04 | N22 | C23 | 1.2° | 0.0° |
N03 | C04 | N05 | H1 | 1.7° | 174.8° |
C02 | C26 | C23 | H13 | 180.0° | 179.7° |
C02 | C26 | C23 | N22 | 0.2° | 0.5° |
C02 | C26 | C23 | O24 | 179.5° | 179.7° |
C16 | C17 | C18 | C09 | 0.7° | 0.6° |
C16 | C17 | C18 | H8 | 180.0° | 179.7° |
C17 | C16 | C15 | H6 | 178.2° | 180.0° |
C16 | C17 | C18 | H9 | 179.3° | 179.6° |
C04 | N05 | C06 | H1 | 180.0° | 180.0° |
C04 | N05 | C06 | N07 | 179.7° | 175.0° |
C04 | N05 | C06 | O21 | 1.8° | 5.1° |
N05 | C04 | N22 | C23 | 179.9° | 180.0° |
C06 | N05 | C04 | N22 | 2.9° | 174.8° |
N05 | C06 | N07 | O21 | 178.5° | 180.0° |
N05 | C06 | N07 | S08 | 179.8° | 175.0° |
N05 | C06 | N07 | H2 | 0.2° | 5.0° |
C04 | N22 | C23 | C26 | 0.9° | 0.2° |
C04 | N22 | C23 | O24 | 178.7° | 180.0° |
N22 | C04 | N05 | H1 | 177.1° | 5.2° |
C26 | C23 | N22 | O24 | 179.7° | 179.8° |
C26 | C23 | O24 | C25 | 14.3° | 179.7° |
O19 | S08 | N07 | C06 | 177.1° | 48.7° |
O19 | S08 | N07 | C09 | 121.3° | 113.5° |
O19 | S08 | N07 | O20 | 115.4° | 132.9° |
O19 | S08 | C09 | O20 | 116.5° | 133.0° |
O19 | S08 | C09 | C18 | 91.8° | 4.0° |
O19 | S08 | N07 | H2 | 2.9° | 131.3° |
C06 | N07 | S08 | H2 | 180.0° | 180.0° |
C06 | N07 | S08 | C09 | 55.8° | 64.9° |
C06 | N07 | S08 | O20 | 67.5° | 178.4° |
N07 | C06 | N05 | H1 | 0.3° | 5.0° |
N07 | S08 | C09 | O20 | 124.7° | 113.5° |
N07 | S08 | C09 | C18 | 149.4° | 117.5° |
S08 | N07 | C06 | O21 | 1.2° | 5.0° |
S08 | C09 | C18 | C17 | 180.0° | 179.7° |
C09 | S08 | N07 | H2 | 124.2° | 115.2° |
S08 | C09 | C18 | H9 | 0.0° | 0.1° |
C18 | C09 | S08 | O20 | 24.7° | 128.9° |
C09 | C18 | C17 | H9 | 180.0° | 179.8° |
C09 | C18 | C17 | H8 | 179.3° | 179.7° |
O21 | C06 | N05 | H1 | 178.2° | 174.9° |
O21 | C06 | N07 | H2 | 178.8° | 175.0° |
N22 | C23 | O24 | C25 | 166.1° | 0.1° |
N22 | C23 | C26 | H13 | 179.8° | 179.7° |
O20 | S08 | N07 | H2 | 112.5° | 1.6° |
C23 | O24 | C25 | H10 | 180.0° | 60.0° |
C23 | O24 | C25 | H11 | 60.0° | 60.0° |
C23 | O24 | C25 | H12 | 60.0° | 180.0° |
O24 | C23 | C26 | H13 | 0.5° | 0.0° |
C18 | C17 | C16 | H7 | 179.9° | 179.8° |
O24 | C25 | H10 | H11 | 120.0° | 120.0° |
O24 | C25 | H10 | H12 | 120.0° | 119.9° |
O24 | C25 | H11 | H12 | 120.0° | 120.0° |
H3 | C13 | H4 | H5 | 119.9° | 120.0° |
H6 | C15 | C16 | H7 | 1.8° | 0.1° |
H7 | C16 | C17 | H8 | 0.1° | 0.0° |
H8 | C17 | C18 | H9 | 0.7° | 0.1° |
H10 | C25 | H11 | H12 | 120.0° | 120.0° |