U4V
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O01 | C02 | doub | 1.22Å | 1.16Å | |
C02 | N32 | sing | 1.35Å | 1.38Å | |
C02 | C03 | sing | 1.42Å | 1.46Å | |
N32 | C31 | sing | 1.35Å | 1.45Å | |
C04 | C03 | sing | 1.51Å | 1.55Å | |
C03 | C05 | doub | 1.35Å | 1.50Å | |
O33 | C31 | doub | 1.22Å | 1.14Å | |
C31 | N06 | sing | 1.35Å | 1.47Å | |
O30 | C07 | sing | 1.44Å | 1.53Å | |
O30 | C27 | sing | 1.44Å | 1.57Å | |
O29 | C28 | sing | 1.43Å | 1.43Å | |
N06 | C05 | sing | 1.37Å | 1.45Å | |
N06 | C07 | sing | 1.47Å | 1.46Å | |
C07 | C08 | sing | 1.54Å | 1.34Å | |
C28 | C27 | sing | 1.53Å | 1.60Å | |
C27 | C09 | sing | 1.55Å | 1.31Å | |
C08 | C09 | sing | 1.55Å | 1.60Å | |
C09 | N10 | sing | 1.46Å | 1.45Å | |
N10 | C26 | sing | 1.35Å | 1.34Å | Aromatic |
N10 | N11 | sing | 1.29Å | 1.40Å | Aromatic |
C26 | C13 | doub | 1.35Å | 1.41Å | Aromatic |
N11 | N12 | doub | 1.29Å | 1.33Å | Aromatic |
C13 | N12 | sing | 1.34Å | 1.37Å | Aromatic |
C13 | C14 | sing | 1.51Å | 1.61Å | |
N15 | C14 | sing | 1.46Å | 1.38Å | |
N15 | C16 | sing | 1.40Å | 1.52Å | |
C16 | C25 | doub | 1.39Å | 1.42Å | Aromatic |
C16 | C17 | sing | 1.39Å | 1.35Å | Aromatic |
C25 | C24 | sing | 1.38Å | 1.42Å | Aromatic |
C17 | C18 | doub | 1.38Å | 1.42Å | Aromatic |
C24 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
C18 | C19 | sing | 1.38Å | 1.36Å | Aromatic |
C19 | S20 | sing | 1.76Å | 1.82Å | |
N22 | S20 | sing | 1.66Å | 1.67Å | |
O21 | S20 | doub | 1.42Å | 1.46Å | |
S20 | O23 | doub | 1.42Å | 1.45Å | |
C18 | H1 | sing | 1.08Å | 1.08Å | |
C17 | H2 | sing | 1.08Å | 1.08Å | |
C14 | H3 | sing | 1.09Å | 1.10Å | |
C14 | H4 | sing | 1.09Å | 1.10Å | |
C04 | H5 | sing | 1.09Å | 1.10Å | |
C04 | H6 | sing | 1.09Å | 1.10Å | |
C04 | H7 | sing | 1.09Å | 1.10Å | |
C05 | H8 | sing | 1.08Å | 1.08Å | |
C07 | H9 | sing | 1.09Å | 1.10Å | |
C08 | H10 | sing | 1.09Å | 1.10Å | |
C08 | H11 | sing | 1.09Å | 1.10Å | |
C09 | H12 | sing | 1.09Å | 1.10Å | |
N15 | H13 | sing | 0.97Å | 1.00Å | |
N22 | H14 | sing | 0.97Å | 1.00Å | |
N22 | H15 | sing | 0.97Å | 1.00Å | |
C24 | H16 | sing | 1.08Å | 1.08Å | |
C25 | H17 | sing | 1.08Å | 1.08Å | |
C26 | H18 | sing | 1.08Å | 1.08Å | |
C27 | H19 | sing | 1.09Å | 1.10Å | |
C28 | H20 | sing | 1.09Å | 1.10Å | |
C28 | H21 | sing | 1.09Å | 1.10Å | |
O29 | H22 | sing | 0.97Å | 0.95Å | |
N32 | H23 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O01 | C02 | N32 | 119.9° | 120.4° |
O01 | C02 | C03 | 121.1° | 120.3° |
N32 | C02 | C03 | 119.0° | 119.4° |
C02 | N32 | C31 | 121.7° | 120.3° |
C02 | N32 | H23 | 119.1° | 119.8° |
C02 | C03 | C04 | 107.5° | 120.4° |
C02 | C03 | C05 | 120.4° | 119.1° |
N32 | C31 | O33 | 116.6° | 119.6° |
N32 | C31 | N06 | 122.6° | 120.9° |
C31 | N32 | H23 | 119.1° | 119.9° |
C04 | C03 | C05 | 131.9° | 120.5° |
C03 | C04 | H5 | 109.5° | 109.5° |
C03 | C04 | H6 | 109.5° | 109.5° |
C03 | C04 | H7 | 109.4° | 109.4° |
C03 | C05 | N06 | 119.9° | 119.7° |
C03 | C05 | H8 | 120.1° | 120.1° |
O33 | C31 | N06 | 120.8° | 119.6° |
C31 | N06 | C05 | 116.1° | 120.7° |
C31 | N06 | C07 | 117.8° | 119.7° |
C07 | O30 | C27 | 104.1° | 107.0° |
O30 | C07 | N06 | 104.0° | 109.9° |
O30 | C07 | C08 | 106.0° | 107.3° |
O30 | C07 | H9 | 107.0° | 110.0° |
O30 | C27 | C28 | 108.0° | 110.8° |
O30 | C27 | C09 | 104.8° | 103.5° |
O30 | C27 | H19 | 109.8° | 110.6° |
O29 | C28 | C27 | 105.4° | 109.4° |
O29 | C28 | H20 | 110.5° | 109.5° |
O29 | C28 | H21 | 110.5° | 109.5° |
C28 | O29 | H22 | 109.5° | 114.0° |
C05 | N06 | C07 | 125.2° | 119.7° |
N06 | C05 | H8 | 120.0° | 120.2° |
N06 | C07 | C08 | 121.4° | 109.9° |
N06 | C07 | H9 | 107.9° | 109.9° |
C07 | C08 | C09 | 105.0° | 104.2° |
C08 | C07 | H9 | 109.6° | 109.8° |
C07 | C08 | H10 | 110.6° | 110.5° |
C07 | C08 | H11 | 110.6° | 110.5° |
C28 | C27 | C09 | 110.8° | 110.6° |
C28 | C27 | H19 | 109.4° | 110.6° |
C27 | C28 | H20 | 110.5° | 109.5° |
C27 | C28 | H21 | 110.5° | 109.5° |
C27 | C09 | C08 | 104.1° | 102.1° |
C27 | C09 | N10 | 108.1° | 111.0° |
C27 | C09 | H12 | 112.1° | 110.9° |
C09 | C27 | H19 | 113.9° | 110.6° |
C08 | C09 | N10 | 114.6° | 110.9° |
C09 | C08 | H10 | 110.6° | 110.5° |
C09 | C08 | H11 | 110.6° | 110.5° |
C08 | C09 | H12 | 107.9° | 110.9° |
C09 | N10 | C26 | 126.3° | 125.9° |
C09 | N10 | N11 | 122.0° | 125.9° |
N10 | C09 | H12 | 110.0° | 110.8° |
C26 | N10 | N11 | 111.7° | 108.3° |
N10 | C26 | C13 | 105.2° | 106.2° |
N10 | C26 | H18 | 127.4° | 126.9° |
N10 | N11 | N12 | 105.1° | 110.2° |
C26 | C13 | N12 | 107.4° | 106.5° |
C26 | C13 | C14 | 128.2° | 126.7° |
C13 | C26 | H18 | 127.4° | 126.9° |
N11 | N12 | C13 | 110.6° | 108.9° |
N12 | C13 | C14 | 124.4° | 126.8° |
C13 | C14 | N15 | 107.9° | 109.5° |
C13 | C14 | H3 | 109.9° | 109.5° |
C13 | C14 | H4 | 109.9° | 109.5° |
C14 | N15 | C16 | 119.1° | 120.1° |
N15 | C14 | H3 | 109.9° | 109.5° |
N15 | C14 | H4 | 109.9° | 109.5° |
C14 | N15 | H13 | 107.0° | 120.0° |
N15 | C16 | C25 | 125.5° | 120.1° |
N15 | C16 | C17 | 113.3° | 120.0° |
C16 | N15 | H13 | 107.0° | 120.0° |
C25 | C16 | C17 | 121.1° | 119.8° |
C16 | C25 | C24 | 119.7° | 120.0° |
C16 | C25 | H17 | 120.1° | 120.0° |
C16 | C17 | C18 | 119.9° | 119.9° |
C16 | C17 | H2 | 120.1° | 120.0° |
C25 | C24 | C19 | 116.8° | 120.1° |
C25 | C24 | H16 | 121.6° | 120.0° |
C24 | C25 | H17 | 120.2° | 120.0° |
C17 | C18 | C19 | 118.4° | 120.0° |
C17 | C18 | H1 | 120.8° | 120.0° |
C18 | C17 | H2 | 120.0° | 120.1° |
C24 | C19 | C18 | 124.0° | 120.2° |
C24 | C19 | S20 | 120.1° | 119.9° |
C19 | C24 | H16 | 121.6° | 120.0° |
C18 | C19 | S20 | 115.9° | 119.9° |
C19 | C18 | H1 | 120.8° | 120.0° |
C19 | S20 | N22 | 106.5° | 107.2° |
C19 | S20 | O21 | 106.3° | 106.4° |
C19 | S20 | O23 | 103.6° | 106.4° |
N22 | S20 | O21 | 114.4° | 106.4° |
N22 | S20 | O23 | 112.7° | 106.5° |
S20 | N22 | H14 | 109.5° | 120.0° |
S20 | N22 | H15 | 109.5° | 120.0° |
O21 | S20 | O23 | 112.3° | 123.1° |
H3 | C14 | H4 | 109.4° | 109.4° |
H5 | C04 | H6 | 109.5° | 109.5° |
H5 | C04 | H7 | 109.5° | 109.5° |
H6 | C04 | H7 | 109.5° | 109.5° |
H10 | C08 | H11 | 109.5° | 110.6° |
H14 | N22 | H15 | 109.5° | 120.0° |
H20 | C28 | H21 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O01 | C02 | N32 | C03 | 179.8° | 179.8° |
O01 | C02 | N32 | C31 | 179.7° | 179.7° |
O01 | C02 | C03 | C04 | 3.9° | 0.1° |
O01 | C02 | C03 | C05 | 179.5° | 180.0° |
O01 | C02 | N32 | H23 | 0.4° | 0.0° |
C02 | N32 | C31 | H23 | 180.0° | 179.8° |
N32 | C02 | C03 | C04 | 176.2° | 179.7° |
N32 | C02 | C03 | C05 | 0.7° | 0.2° |
C02 | N32 | C31 | O33 | 179.3° | 179.7° |
C02 | N32 | C31 | N06 | 3.4° | 0.5° |
C03 | C02 | N32 | C31 | 0.5° | 0.5° |
C02 | C03 | C04 | C05 | 174.8° | 179.9° |
C02 | C03 | C05 | N06 | 3.8° | 0.1° |
C02 | C03 | C04 | H5 | 180.0° | 0.0° |
C02 | C03 | C04 | H6 | 60.0° | 120.0° |
C02 | C03 | C04 | H7 | 60.0° | 120.1° |
C02 | C03 | C05 | H8 | 176.2° | 180.0° |
C03 | C02 | N32 | H23 | 179.5° | 179.7° |
N32 | C31 | O33 | N06 | 176.0° | 179.7° |
N32 | C31 | N06 | C05 | 6.1° | 0.3° |
N32 | C31 | N06 | C07 | 176.0° | 179.7° |
C04 | C03 | C05 | N06 | 178.0° | 180.0° |
C03 | C04 | H5 | H6 | 120.0° | 120.0° |
C03 | C04 | H5 | H7 | 120.0° | 120.0° |
C03 | C04 | H6 | H7 | 120.0° | 119.9° |
C04 | C03 | C05 | H8 | 2.0° | 0.1° |
C03 | C05 | N06 | C31 | 6.2° | 0.0° |
C03 | C05 | N06 | H8 | 180.0° | 180.0° |
C03 | C05 | N06 | C07 | 175.2° | 180.0° |
C05 | C03 | C04 | H5 | 5.2° | 179.9° |
C05 | C03 | C04 | H6 | 114.8° | 59.9° |
C05 | C03 | C04 | H7 | 125.2° | 60.0° |
O33 | C31 | N06 | C05 | 178.1° | 180.0° |
O33 | C31 | N06 | C07 | 8.3° | 0.0° |
O33 | C31 | N32 | H23 | 0.7° | 0.0° |
C31 | N06 | C07 | O30 | 137.6° | 52.9° |
C31 | N06 | C05 | C07 | 169.0° | 180.0° |
C31 | N06 | C07 | C08 | 103.4° | 65.0° |
C31 | N06 | C05 | H8 | 173.8° | 180.0° |
C31 | N06 | C07 | H9 | 24.2° | 174.0° |
N06 | C31 | N32 | H23 | 176.6° | 179.7° |
O30 | C07 | N06 | C05 | 53.5° | 127.2° |
O30 | C07 | N06 | C08 | 119.0° | 117.9° |
O30 | C07 | N06 | H9 | 113.4° | 121.2° |
O30 | C07 | C08 | H9 | 115.2° | 119.5° |
C07 | O30 | C27 | C28 | 138.3° | 158.6° |
C07 | O30 | C27 | C09 | 20.1° | 40.0° |
O30 | C07 | C08 | C09 | 26.9° | 2.0° |
O30 | C07 | C08 | H10 | 92.4° | 120.7° |
O30 | C07 | C08 | H11 | 146.2° | 116.7° |
C07 | O30 | C27 | H19 | 102.5° | 78.4° |
O30 | C27 | C28 | O29 | 42.7° | 70.9° |
C27 | O30 | C07 | N06 | 121.9° | 145.9° |
C27 | O30 | C07 | C08 | 7.2° | 26.5° |
O30 | C27 | C28 | C09 | 114.3° | 114.2° |
O30 | C27 | C28 | H19 | 119.4° | 123.0° |
O30 | C27 | C09 | H19 | 120.0° | 118.5° |
O30 | C27 | C09 | C08 | 35.1° | 37.0° |
O30 | C27 | C09 | N10 | 157.4° | 155.2° |
C27 | O30 | C07 | H9 | 124.1° | 92.9° |
O30 | C27 | C09 | H12 | 81.3° | 81.2° |
O30 | C27 | C28 | H20 | 162.1° | 169.2° |
O30 | C27 | C28 | H21 | 76.7° | 49.1° |
O29 | C28 | C27 | H20 | 119.4° | 120.0° |
O29 | C28 | C27 | H21 | 119.4° | 120.0° |
O29 | C28 | C27 | C09 | 71.6° | 175.0° |
O29 | C28 | C27 | H19 | 162.1° | 52.2° |
O29 | C28 | H20 | H21 | 121.8° | 120.0° |
C05 | N06 | C07 | C08 | 65.5° | 115.0° |
C05 | N06 | C07 | H9 | 166.9° | 6.0° |
N06 | C07 | C08 | H9 | 126.8° | 121.0° |
N06 | C07 | C08 | C09 | 91.1° | 121.5° |
C07 | N06 | C05 | H8 | 4.8° | 0.0° |
N06 | C07 | C08 | H10 | 149.6° | 119.9° |
N06 | C07 | C08 | H11 | 28.2° | 2.8° |
C07 | C08 | C09 | C27 | 42.0° | 20.9° |
C07 | C08 | C09 | H10 | 119.3° | 118.7° |
C07 | C08 | C09 | H11 | 119.3° | 118.7° |
C07 | C08 | C09 | N10 | 159.9° | 139.1° |
C07 | C08 | H10 | H11 | 122.1° | 122.6° |
C07 | C08 | C09 | H12 | 77.2° | 97.3° |
C28 | C27 | C09 | H19 | 123.7° | 122.8° |
C28 | C27 | C09 | C08 | 151.4° | 155.7° |
C28 | C27 | C09 | N10 | 86.3° | 86.1° |
C28 | C27 | C09 | H12 | 35.0° | 37.5° |
C27 | C28 | H20 | H21 | 121.9° | 120.0° |
C27 | C28 | O29 | H22 | 180.0° | 180.0° |
C27 | C09 | C08 | N10 | 117.9° | 118.3° |
C27 | C09 | C08 | H12 | 119.3° | 118.2° |
C27 | C09 | N10 | H12 | 122.7° | 123.6° |
C27 | C09 | N10 | C26 | 81.5° | 79.2° |
C27 | C09 | N10 | N11 | 96.5° | 100.4° |
C27 | C09 | C08 | H10 | 77.3° | 97.8° |
C27 | C09 | C08 | H11 | 161.3° | 139.5° |
C09 | C27 | C28 | H20 | 47.8° | 55.0° |
C09 | C27 | C28 | H21 | 169.0° | 65.1° |
C08 | C09 | N10 | H12 | 121.7° | 123.6° |
C08 | C09 | N10 | C26 | 34.1° | 33.6° |
C08 | C09 | N10 | N11 | 147.9° | 146.8° |
C09 | C08 | C07 | H9 | 142.1° | 117.5° |
C09 | C08 | H10 | H11 | 122.1° | 122.6° |
C08 | C09 | C27 | H19 | 84.8° | 81.5° |
C09 | N10 | C26 | N11 | 178.2° | 179.7° |
C09 | N10 | C26 | C13 | 178.9° | 179.9° |
C09 | N10 | N11 | N12 | 178.5° | 179.9° |
N10 | C09 | C08 | H10 | 40.6° | 20.4° |
N10 | C09 | C08 | H11 | 80.8° | 102.2° |
C09 | N10 | C26 | H18 | 1.1° | 0.3° |
N10 | C09 | C27 | H19 | 37.4° | 36.8° |
N10 | C26 | C13 | H18 | 180.0° | 179.7° |
C26 | N10 | N11 | N12 | 0.2° | 0.5° |
N10 | C26 | C13 | N12 | 1.0° | 0.0° |
N10 | C26 | C13 | C14 | 178.5° | 179.7° |
C26 | N10 | C09 | H12 | 155.8° | 157.2° |
N11 | N10 | C26 | C13 | 0.7° | 0.3° |
N10 | N11 | N12 | C13 | 0.5° | 0.5° |
N11 | N10 | C09 | H12 | 26.2° | 23.2° |
N11 | N10 | C26 | H18 | 179.3° | 180.0° |
C26 | C13 | N12 | N11 | 0.9° | 0.3° |
C26 | C13 | N12 | C14 | 179.5° | 179.7° |
C26 | C13 | C14 | N15 | 116.2° | 94.7° |
C26 | C13 | C14 | H3 | 3.6° | 145.3° |
C26 | C13 | C14 | H4 | 124.1° | 25.4° |
N11 | N12 | C13 | C14 | 178.6° | 180.0° |
N12 | C13 | C14 | N15 | 64.5° | 84.9° |
N12 | C13 | C14 | H3 | 175.8° | 35.1° |
N12 | C13 | C14 | H4 | 55.3° | 155.0° |
N12 | C13 | C26 | H18 | 179.0° | 179.8° |
C13 | C14 | N15 | H3 | 119.8° | 120.0° |
C13 | C14 | N15 | H4 | 119.8° | 120.1° |
C13 | C14 | N15 | C16 | 83.7° | 180.0° |
C13 | C14 | H3 | H4 | 120.8° | 120.0° |
C13 | C14 | N15 | H13 | 37.7° | 0.1° |
C14 | C13 | C26 | H18 | 1.5° | 0.0° |
C14 | N15 | C16 | H13 | 121.4° | 179.9° |
C14 | N15 | C16 | C25 | 31.0° | 180.0° |
C14 | N15 | C16 | C17 | 149.1° | 0.3° |
N15 | C14 | H3 | H4 | 120.7° | 120.0° |
N15 | C16 | C25 | C17 | 179.9° | 179.7° |
N15 | C16 | C25 | C24 | 178.7° | 179.9° |
N15 | C16 | C17 | C18 | 179.4° | 179.7° |
N15 | C16 | C17 | H2 | 0.6° | 0.3° |
C16 | N15 | C14 | H3 | 156.5° | 60.0° |
C16 | N15 | C14 | H4 | 36.1° | 59.9° |
N15 | C16 | C25 | H17 | 1.3° | 0.3° |
C16 | C25 | C24 | H17 | 180.0° | 179.8° |
C25 | C16 | C17 | C18 | 0.7° | 0.0° |
C16 | C25 | C24 | C19 | 2.7° | 0.5° |
C25 | C16 | C17 | H2 | 179.3° | 180.0° |
C25 | C16 | N15 | H13 | 90.4° | 0.1° |
C16 | C25 | C24 | H16 | 177.3° | 179.7° |
C17 | C16 | C25 | C24 | 1.2° | 0.2° |
C16 | C17 | C18 | H2 | 180.0° | 180.0° |
C16 | C17 | C18 | C19 | 1.0° | 0.0° |
C16 | C17 | C18 | H1 | 179.0° | 180.0° |
C17 | C16 | N15 | H13 | 89.5° | 179.8° |
C17 | C16 | C25 | H17 | 178.8° | 180.0° |
C25 | C24 | C19 | H16 | 180.0° | 179.8° |
C25 | C24 | C19 | C18 | 2.5° | 0.5° |
C25 | C24 | C19 | S20 | 179.0° | 179.8° |
C17 | C18 | C19 | C24 | 0.6° | 0.3° |
C17 | C18 | C19 | H1 | 180.0° | 180.0° |
C17 | C18 | C19 | S20 | 179.3° | 179.9° |
C24 | C19 | C18 | S20 | 178.6° | 179.7° |
C24 | C19 | S20 | N22 | 134.6° | 89.7° |
C24 | C19 | S20 | O21 | 12.3° | 156.7° |
C24 | C19 | S20 | O23 | 106.3° | 23.9° |
C24 | C19 | C18 | H1 | 179.4° | 179.8° |
C19 | C24 | C25 | H17 | 177.3° | 179.7° |
C18 | C19 | S20 | N22 | 44.1° | 89.9° |
C18 | C19 | S20 | O21 | 166.4° | 23.6° |
C18 | C19 | S20 | O23 | 75.1° | 156.5° |
C19 | C18 | C17 | H2 | 179.0° | 180.0° |
C18 | C19 | C24 | H16 | 177.5° | 179.6° |
C19 | S20 | N22 | O21 | 117.1° | 113.5° |
C19 | S20 | N22 | O23 | 113.0° | 113.6° |
C19 | S20 | O21 | O23 | 112.7° | 122.9° |
S20 | C19 | C18 | H1 | 0.8° | 0.1° |
C19 | S20 | N22 | H14 | 180.0° | 150.0° |
C19 | S20 | N22 | H15 | 60.0° | 30.0° |
S20 | C19 | C24 | H16 | 1.0° | 0.0° |
N22 | S20 | O21 | O23 | 130.1° | 123.0° |
S20 | N22 | H14 | H15 | 120.0° | 179.9° |
O21 | S20 | N22 | H14 | 62.8° | 96.5° |
O21 | S20 | N22 | H15 | 57.2° | 83.5° |
O23 | S20 | N22 | H14 | 67.0° | 36.4° |
O23 | S20 | N22 | H15 | 173.0° | 143.5° |
H1 | C18 | C17 | H2 | 1.0° | 0.0° |
H3 | C14 | N15 | H13 | 82.1° | 120.1° |
H4 | C14 | N15 | H13 | 157.4° | 120.0° |
H5 | C04 | H6 | H7 | 120.0° | 120.0° |
H9 | C07 | C08 | H10 | 22.7° | 1.1° |
H9 | C07 | C08 | H11 | 98.7° | 123.8° |
H10 | C08 | C09 | H12 | 163.5° | 144.0° |
H11 | C08 | C09 | H12 | 42.1° | 21.3° |
H12 | C09 | C27 | H19 | 158.8° | 160.3° |
H16 | C24 | C25 | H17 | 2.7° | 0.1° |
H19 | C27 | C28 | H20 | 78.5° | 67.8° |
H19 | C27 | C28 | H21 | 42.7° | 172.1° |
H20 | C28 | O29 | H22 | 60.6° | 60.0° |
H21 | C28 | O29 | H22 | 60.6° | 60.0° |