UN5
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O8 | C9 | doub | 1.21Å | 1.23Å | |
C9 | N4 | sing | 1.35Å | 1.33Å | |
C9 | C8 | sing | 1.51Å | 1.51Å | |
N4 | C20 | sing | 1.46Å | 1.45Å | |
N4 | HN4 | sing | 0.97Å | 1.02Å | |
C20 | H201 | sing | 1.09Å | 1.11Å | |
C20 | H202 | sing | 1.09Å | 1.12Å | |
C20 | H203 | sing | 1.09Å | 1.12Å | |
C8 | N2 | sing | 1.47Å | 1.47Å | |
C8 | C7 | sing | 1.53Å | 1.53Å | |
C8 | H8 | sing | 1.09Å | 1.12Å | |
N2 | C11 | sing | 1.47Å | 1.47Å | |
N2 | C10 | sing | 1.35Å | 1.33Å | |
C11 | C6 | sing | 1.51Å | 1.52Å | |
C11 | H111 | sing | 1.09Å | 1.12Å | |
C11 | H112 | sing | 1.09Å | 1.12Å | |
C6 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
C6 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
C2 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
C2 | H2 | sing | 1.08Å | 1.10Å | |
C5 | N1 | sing | 1.40Å | 1.36Å | |
C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
N1 | S1 | sing | 1.66Å | 1.62Å | |
N1 | HN1 | sing | 0.97Å | 1.02Å | |
S1 | O3 | sing | 1.52Å | 1.47Å | |
S1 | O2 | doub | 1.42Å | 1.45Å | |
S1 | O1 | doub | 1.42Å | 1.48Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
C4 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
C4 | H4 | sing | 1.08Å | 1.10Å | |
C3 | C7 | sing | 1.51Å | 1.51Å | |
C3 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
C7 | H71 | sing | 1.09Å | 1.12Å | |
C7 | H72 | sing | 1.09Å | 1.12Å | |
C1 | H1 | sing | 1.08Å | 1.10Å | |
C10 | O4 | doub | 1.21Å | 1.23Å | |
C10 | C12 | sing | 1.51Å | 1.51Å | |
C12 | C13 | sing | 1.53Å | 1.53Å | |
C12 | H121 | sing | 1.09Å | 1.12Å | |
C12 | H122 | sing | 1.09Å | 1.12Å | |
C13 | C14 | sing | 1.51Å | 1.52Å | |
C13 | H131 | sing | 1.09Å | 1.11Å | |
C13 | H132 | sing | 1.09Å | 1.11Å | |
C14 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
C14 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
C16 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
C16 | H16 | sing | 1.08Å | 1.10Å | |
C19 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
C19 | H19 | sing | 1.08Å | 1.10Å | |
C15 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
C15 | H15 | sing | 1.08Å | 1.10Å | |
C18 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
C18 | N3 | sing | 1.40Å | 1.35Å | |
C17 | H17 | sing | 1.08Å | 1.10Å | |
N3 | S2 | sing | 1.66Å | 1.61Å | |
N3 | HN3 | sing | 0.97Å | 1.02Å | |
S2 | O5 | sing | 1.52Å | 1.48Å | |
S2 | O6 | doub | 1.42Å | 1.49Å | |
S2 | O7 | doub | 1.42Å | 1.49Å | |
O5 | HO5 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O8 | C9 | N4 | 117.4° | 120.0° |
O8 | C9 | C8 | 122.2° | 120.0° |
N4 | C9 | C8 | 120.3° | 120.0° |
C9 | N4 | C20 | 117.0° | 120.0° |
C9 | N4 | HN4 | 117.3° | 120.0° |
C9 | C8 | N2 | 109.4° | 109.8° |
C9 | C8 | C7 | 112.9° | 109.8° |
C9 | C8 | H8 | 106.8° | 109.8° |
C20 | N4 | HN4 | 125.7° | 120.0° |
N4 | C20 | H201 | 109.5° | 109.5° |
N4 | C20 | H202 | 117.0° | 109.4° |
N4 | C20 | H203 | 109.5° | 109.5° |
H201 | C20 | H202 | 109.5° | 109.4° |
H201 | C20 | H203 | 100.7° | 109.5° |
H202 | C20 | H203 | 109.5° | 109.4° |
N2 | C8 | C7 | 108.4° | 108.0° |
N2 | C8 | H8 | 111.5° | 109.8° |
C8 | N2 | C11 | 122.3° | 117.3° |
C8 | N2 | C10 | 117.3° | 121.4° |
C7 | C8 | H8 | 107.8° | 109.8° |
C8 | C7 | C3 | 110.2° | 110.9° |
C8 | C7 | H71 | 111.9° | 109.2° |
C8 | C7 | H72 | 111.9° | 109.2° |
C11 | N2 | C10 | 120.5° | 121.3° |
N2 | C11 | C6 | 112.9° | 109.7° |
N2 | C11 | H111 | 111.0° | 109.4° |
N2 | C11 | H112 | 111.0° | 109.4° |
N2 | C10 | O4 | 121.7° | 120.0° |
N2 | C10 | C12 | 116.9° | 120.0° |
C6 | C11 | H111 | 111.0° | 109.4° |
C6 | C11 | H112 | 110.9° | 109.4° |
C11 | C6 | C2 | 117.6° | 117.7° |
C11 | C6 | C3 | 122.1° | 122.3° |
H111 | C11 | H112 | 99.3° | 109.4° |
C2 | C6 | C3 | 120.2° | 120.0° |
C6 | C2 | C5 | 120.9° | 120.4° |
C6 | C2 | H2 | 119.4° | 119.8° |
C6 | C3 | C7 | 118.7° | 122.8° |
C6 | C3 | C1 | 120.1° | 119.6° |
C5 | C2 | H2 | 119.8° | 119.8° |
C2 | C5 | N1 | 120.4° | 120.2° |
C2 | C5 | C4 | 117.4° | 119.6° |
N1 | C5 | C4 | 122.1° | 120.2° |
C5 | N1 | S1 | 121.5° | 120.0° |
C5 | N1 | HN1 | 107.9° | 120.0° |
C5 | C4 | C1 | 122.3° | 119.7° |
C5 | C4 | H4 | 118.8° | 120.2° |
S1 | N1 | HN1 | 107.9° | 120.0° |
N1 | S1 | O3 | 104.8° | 107.4° |
N1 | S1 | O2 | 107.8° | 105.7° |
N1 | S1 | O1 | 105.0° | 105.8° |
O3 | S1 | O2 | 115.9° | 105.8° |
O3 | S1 | O1 | 113.9° | 105.8° |
S1 | O3 | HO3 | 104.7° | 106.8° |
O2 | S1 | O1 | 108.7° | 125.4° |
C1 | C4 | H4 | 118.8° | 120.1° |
C4 | C1 | C3 | 119.0° | 120.7° |
C4 | C1 | H1 | 120.5° | 119.7° |
C7 | C3 | C1 | 121.2° | 117.6° |
C3 | C7 | H71 | 111.9° | 109.2° |
C3 | C7 | H72 | 111.9° | 109.2° |
C3 | C1 | H1 | 120.5° | 119.7° |
H71 | C7 | H72 | 98.5° | 109.2° |
O4 | C10 | C12 | 121.4° | 120.0° |
C10 | C12 | C13 | 112.9° | 109.5° |
C10 | C12 | H121 | 111.0° | 109.5° |
C10 | C12 | H122 | 111.0° | 109.4° |
C13 | C12 | H121 | 111.0° | 109.5° |
C13 | C12 | H122 | 111.0° | 109.5° |
C12 | C13 | C14 | 108.1° | 109.4° |
C12 | C13 | H131 | 112.7° | 109.4° |
C12 | C13 | H132 | 112.7° | 109.5° |
H121 | C12 | H122 | 99.3° | 109.4° |
C14 | C13 | H131 | 112.7° | 109.5° |
C14 | C13 | H132 | 112.8° | 109.5° |
C13 | C14 | C16 | 119.7° | 120.0° |
C13 | C14 | C17 | 120.6° | 119.9° |
H131 | C13 | H132 | 97.7° | 109.5° |
C16 | C14 | C17 | 119.6° | 120.1° |
C14 | C16 | C19 | 120.3° | 120.1° |
C14 | C16 | H16 | 119.7° | 119.9° |
C14 | C17 | C18 | 120.3° | 119.9° |
C14 | C17 | H17 | 119.8° | 120.0° |
C19 | C16 | H16 | 120.0° | 120.0° |
C16 | C19 | C15 | 119.8° | 120.1° |
C16 | C19 | H19 | 120.2° | 119.9° |
C15 | C19 | H19 | 119.9° | 120.0° |
C19 | C15 | C18 | 119.7° | 119.9° |
C19 | C15 | H15 | 120.0° | 120.1° |
C18 | C15 | H15 | 120.2° | 120.0° |
C15 | C18 | C17 | 120.2° | 119.9° |
C15 | C18 | N3 | 123.1° | 120.1° |
C17 | C18 | N3 | 116.7° | 120.1° |
C18 | C17 | H17 | 119.9° | 120.0° |
C18 | N3 | S2 | 126.7° | 120.0° |
C18 | N3 | HN3 | 106.2° | 120.0° |
S2 | N3 | HN3 | 106.1° | 120.0° |
N3 | S2 | O5 | 108.7° | 107.4° |
N3 | S2 | O6 | 111.7° | 105.8° |
N3 | S2 | O7 | 107.2° | 105.7° |
O5 | S2 | O6 | 109.0° | 105.8° |
O5 | S2 | O7 | 113.4° | 105.8° |
S2 | O5 | HO5 | 108.6° | 106.8° |
O6 | S2 | O7 | 106.9° | 125.3° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O8 | C9 | N4 | C8 | 176.4° | 180.0° |
O8 | C9 | N4 | C20 | 6.4° | 0.1° |
O8 | C9 | N4 | HN4 | 173.6° | 180.0° |
O8 | C9 | C8 | N2 | 160.5° | 93.6° |
O8 | C9 | C8 | C7 | 39.7° | 24.9° |
O8 | C9 | C8 | H8 | 78.7° | 145.6° |
C9 | N4 | C20 | HN4 | 180.0° | 179.9° |
C9 | N4 | C20 | H201 | 54.7° | 180.0° |
C9 | N4 | C20 | H202 | 180.0° | 60.1° |
C9 | N4 | C20 | H203 | 54.7° | 59.9° |
N4 | C9 | C8 | N2 | 15.7° | 86.4° |
N4 | C9 | C8 | C7 | 136.5° | 155.1° |
N4 | C9 | C8 | H8 | 105.1° | 34.4° |
C8 | C9 | N4 | C20 | 177.2° | 180.0° |
C8 | C9 | N4 | HN4 | 2.8° | 0.1° |
C9 | C8 | N2 | C7 | 123.5° | 119.6° |
C9 | C8 | N2 | H8 | 117.9° | 120.7° |
C9 | C8 | C7 | H8 | 117.8° | 120.7° |
C9 | C8 | N2 | C11 | 79.8° | 176.2° |
C9 | C8 | N2 | C10 | 99.6° | 3.9° |
C9 | C8 | C7 | C3 | 64.7° | 167.2° |
C9 | C8 | C7 | H71 | 170.0° | 46.8° |
C9 | C8 | C7 | H72 | 60.6° | 72.5° |
N4 | C20 | H201 | H202 | 129.5° | 120.0° |
N4 | C20 | H201 | H203 | 115.2° | 120.1° |
N4 | C20 | H202 | H203 | 125.2° | 120.1° |
HN4 | N4 | C20 | H201 | 125.3° | 0.1° |
HN4 | N4 | C20 | H202 | 0.0° | 120.0° |
HN4 | N4 | C20 | H203 | 125.3° | 120.0° |
H201 | C20 | H202 | H203 | 109.5° | 119.9° |
N2 | C8 | C7 | H8 | 120.8° | 119.7° |
C8 | N2 | C11 | C10 | 179.4° | 179.9° |
C8 | N2 | C11 | C6 | 8.4° | 44.3° |
C8 | N2 | C11 | H111 | 116.9° | 164.4° |
C8 | N2 | C11 | H112 | 133.6° | 75.7° |
N2 | C8 | C7 | C3 | 56.7° | 47.5° |
N2 | C8 | C7 | H71 | 68.5° | 72.8° |
N2 | C8 | C7 | H72 | 178.0° | 167.9° |
C8 | N2 | C10 | O4 | 1.3° | 5.7° |
C8 | N2 | C10 | C12 | 178.4° | 174.3° |
C7 | C8 | N2 | C11 | 43.8° | 64.2° |
C7 | C8 | N2 | C10 | 136.9° | 115.8° |
C8 | C7 | C3 | C6 | 38.5° | 20.2° |
C8 | C7 | C3 | H71 | 125.3° | 120.4° |
C8 | C7 | C3 | H72 | 125.3° | 120.4° |
C8 | C7 | C3 | C1 | 141.5° | 160.0° |
C8 | C7 | H71 | H72 | 117.9° | 119.4° |
H8 | C8 | N2 | C11 | 162.3° | 55.5° |
H8 | C8 | N2 | C10 | 18.3° | 124.6° |
H8 | C8 | C7 | C3 | 177.5° | 72.1° |
H8 | C8 | C7 | H71 | 52.3° | 167.5° |
H8 | C8 | C7 | H72 | 57.2° | 48.2° |
N2 | C11 | C6 | H111 | 125.3° | 120.1° |
N2 | C11 | C6 | H112 | 125.3° | 120.0° |
N2 | C11 | H111 | H112 | 116.9° | 119.9° |
N2 | C11 | C6 | C2 | 162.8° | 169.2° |
N2 | C11 | C6 | C3 | 14.7° | 11.5° |
C11 | N2 | C10 | O4 | 179.3° | 174.2° |
C11 | N2 | C10 | C12 | 0.9° | 5.8° |
C10 | N2 | C11 | C6 | 172.3° | 135.6° |
C10 | N2 | C11 | H111 | 62.4° | 15.5° |
C10 | N2 | C11 | H112 | 47.0° | 104.3° |
N2 | C10 | O4 | C12 | 179.8° | 180.0° |
N2 | C10 | C12 | C13 | 178.8° | 180.0° |
N2 | C10 | C12 | H121 | 55.9° | 60.0° |
N2 | C10 | C12 | H122 | 53.6° | 60.0° |
C6 | C11 | H111 | H112 | 116.8° | 119.9° |
C11 | C6 | C2 | C3 | 177.6° | 179.3° |
C11 | C6 | C2 | C5 | 179.0° | 178.9° |
C11 | C6 | C2 | H2 | 0.9° | 1.2° |
C11 | C6 | C3 | C7 | 1.7° | 1.5° |
C11 | C6 | C3 | C1 | 178.3° | 178.7° |
H111 | C11 | C6 | C2 | 37.5° | 49.1° |
H111 | C11 | C6 | C3 | 140.0° | 131.6° |
H112 | C11 | C6 | C2 | 71.9° | 70.8° |
H112 | C11 | C6 | C3 | 110.6° | 108.5° |
C6 | C2 | C5 | H2 | 180.0° | 180.0° |
C6 | C2 | C5 | N1 | 178.7° | 179.9° |
C6 | C2 | C5 | C4 | 2.1° | 0.0° |
C2 | C6 | C3 | C7 | 179.2° | 179.2° |
C2 | C6 | C3 | C1 | 0.8° | 0.6° |
C3 | C6 | C2 | C5 | 1.4° | 0.4° |
C3 | C6 | C2 | H2 | 178.5° | 179.5° |
C6 | C3 | C1 | C4 | 0.9° | 0.3° |
C6 | C3 | C7 | C1 | 180.0° | 179.8° |
C6 | C3 | C7 | H71 | 86.8° | 100.1° |
C6 | C3 | C7 | H72 | 163.8° | 140.6° |
C6 | C3 | C1 | H1 | 179.1° | 179.6° |
C2 | C5 | N1 | C4 | 176.5° | 179.9° |
C2 | C5 | N1 | S1 | 97.8° | 135.0° |
C2 | C5 | N1 | HN1 | 136.9° | 45.0° |
C2 | C5 | C4 | C1 | 2.2° | 0.3° |
C2 | C5 | C4 | H4 | 177.8° | 179.8° |
H2 | C2 | C5 | N1 | 1.2° | 0.1° |
H2 | C2 | C5 | C4 | 177.8° | 180.0° |
C5 | N1 | S1 | HN1 | 125.2° | 180.0° |
C5 | N1 | S1 | O3 | 174.2° | 65.0° |
C5 | N1 | S1 | O2 | 61.9° | 177.6° |
C5 | N1 | S1 | O1 | 53.9° | 47.6° |
N1 | C5 | C4 | C1 | 178.8° | 179.8° |
N1 | C5 | C4 | H4 | 1.2° | 0.1° |
C4 | C5 | N1 | S1 | 85.7° | 45.0° |
C4 | C5 | N1 | HN1 | 39.5° | 135.0° |
C5 | C4 | C1 | H4 | 180.0° | 179.9° |
C5 | C4 | C1 | C3 | 1.7° | 0.1° |
C5 | C4 | C1 | H1 | 178.3° | 179.9° |
N1 | S1 | O3 | O2 | 118.6° | 112.6° |
N1 | S1 | O3 | O1 | 114.2° | 112.6° |
N1 | S1 | O2 | O1 | 113.3° | 123.1° |
N1 | S1 | O3 | HO3 | 180.0° | 180.0° |
HN1 | N1 | S1 | O3 | 60.6° | 115.0° |
HN1 | N1 | S1 | O2 | 63.4° | 2.4° |
HN1 | N1 | S1 | O1 | 179.2° | 132.4° |
O3 | S1 | O2 | O1 | 129.8° | 123.2° |
O2 | S1 | O3 | HO3 | 61.4° | 67.4° |
O1 | S1 | O3 | HO3 | 65.8° | 67.4° |
C4 | C1 | C3 | C7 | 179.1° | 179.5° |
C4 | C1 | C3 | H1 | 180.0° | 179.9° |
H4 | C4 | C1 | C3 | 178.4° | 180.0° |
H4 | C4 | C1 | H1 | 1.7° | 0.0° |
C3 | C7 | H71 | H72 | 117.8° | 119.3° |
C7 | C3 | C1 | H1 | 0.9° | 0.5° |
C1 | C3 | C7 | H71 | 93.2° | 79.7° |
C1 | C3 | C7 | H72 | 16.3° | 39.6° |
O4 | C10 | C12 | C13 | 1.0° | 0.0° |
O4 | C10 | C12 | H121 | 124.3° | 120.1° |
O4 | C10 | C12 | H122 | 126.2° | 120.0° |
C10 | C12 | C13 | H121 | 125.3° | 120.0° |
C10 | C12 | C13 | H122 | 125.3° | 120.0° |
C10 | C12 | H121 | H122 | 116.8° | 119.9° |
C10 | C12 | C13 | C14 | 171.2° | 180.0° |
C10 | C12 | C13 | H131 | 45.9° | 60.0° |
C10 | C12 | C13 | H132 | 63.5° | 60.0° |
C13 | C12 | H121 | H122 | 116.8° | 120.0° |
C12 | C13 | C14 | H131 | 125.3° | 119.9° |
C12 | C13 | C14 | H132 | 125.3° | 120.0° |
C12 | C13 | H131 | H132 | 118.6° | 120.0° |
C12 | C13 | C14 | C16 | 94.7° | 90.0° |
C12 | C13 | C14 | C17 | 83.5° | 90.3° |
H121 | C12 | C13 | C14 | 63.5° | 60.0° |
H121 | C12 | C13 | H131 | 171.2° | 180.0° |
H121 | C12 | C13 | H132 | 61.8° | 60.0° |
H122 | C12 | C13 | C14 | 46.0° | 60.0° |
H122 | C12 | C13 | H131 | 79.3° | 60.0° |
H122 | C12 | C13 | H132 | 171.3° | 180.0° |
C14 | C13 | H131 | H132 | 118.7° | 120.1° |
C13 | C14 | C16 | C17 | 178.2° | 179.7° |
C13 | C14 | C16 | C19 | 179.9° | 180.0° |
C13 | C14 | C16 | H16 | 0.1° | 0.1° |
C13 | C14 | C17 | C18 | 179.9° | 179.8° |
C13 | C14 | C17 | H17 | 0.1° | 0.2° |
H131 | C13 | C14 | C16 | 140.0° | 29.9° |
H131 | C13 | C14 | C17 | 41.8° | 149.8° |
H132 | C13 | C14 | C16 | 30.6° | 150.0° |
H132 | C13 | C14 | C17 | 151.2° | 29.7° |
C14 | C16 | C19 | H16 | 180.0° | 180.0° |
C14 | C16 | C19 | C15 | 0.8° | 0.0° |
C14 | C16 | C19 | H19 | 179.2° | 180.0° |
C16 | C14 | C17 | C18 | 1.9° | 0.5° |
C16 | C14 | C17 | H17 | 178.1° | 179.9° |
C17 | C14 | C16 | C19 | 1.7° | 0.3° |
C17 | C14 | C16 | H16 | 178.3° | 179.7° |
C14 | C17 | C18 | C15 | 1.2° | 0.5° |
C14 | C17 | C18 | H17 | 180.0° | 179.5° |
C14 | C17 | C18 | N3 | 179.6° | 179.8° |
C16 | C19 | C15 | H19 | 180.0° | 180.0° |
C16 | C19 | C15 | C18 | 0.2° | 0.0° |
C16 | C19 | C15 | H15 | 179.9° | 180.0° |
H16 | C16 | C19 | C15 | 179.1° | 180.0° |
H16 | C16 | C19 | H19 | 0.9° | 0.0° |
C19 | C15 | C18 | H15 | 180.0° | 179.9° |
C19 | C15 | C18 | C17 | 0.3° | 0.3° |
C19 | C15 | C18 | N3 | 179.5° | 180.0° |
H19 | C19 | C15 | C18 | 179.9° | 180.0° |
H19 | C19 | C15 | H15 | 0.1° | 0.1° |
C15 | C18 | C17 | N3 | 179.2° | 179.7° |
C15 | C18 | C17 | H17 | 178.8° | 180.0° |
C15 | C18 | N3 | S2 | 39.3° | 44.9° |
C15 | C18 | N3 | HN3 | 164.5° | 135.0° |
H15 | C15 | C18 | C17 | 179.7° | 179.8° |
H15 | C15 | C18 | N3 | 0.6° | 0.1° |
C17 | C18 | N3 | S2 | 139.9° | 134.7° |
C17 | C18 | N3 | HN3 | 14.6° | 45.3° |
N3 | C18 | C17 | H17 | 0.4° | 0.3° |
C18 | N3 | S2 | HN3 | 125.3° | 180.0° |
C18 | N3 | S2 | O5 | 80.3° | 65.0° |
C18 | N3 | S2 | O6 | 40.0° | 177.7° |
C18 | N3 | S2 | O7 | 156.8° | 47.6° |
N3 | S2 | O5 | O6 | 122.0° | 112.6° |
N3 | S2 | O5 | O7 | 119.1° | 112.6° |
N3 | S2 | O6 | O7 | 117.0° | 123.1° |
N3 | S2 | O5 | HO5 | 180.0° | 180.0° |
HN3 | N3 | S2 | O5 | 154.4° | 115.0° |
HN3 | N3 | S2 | O6 | 85.2° | 2.4° |
HN3 | N3 | S2 | O7 | 31.5° | 132.4° |
O5 | S2 | O6 | O7 | 122.9° | 123.2° |
O6 | S2 | O5 | HO5 | 58.0° | 67.4° |
O7 | S2 | O5 | HO5 | 60.9° | 67.4° |