XY0
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N3 | C10 | doub | 1.28Å | 1.29Å | Aromatic |
N3 | C12 | sing | 1.35Å | 1.41Å | Aromatic |
C9 | C10 | sing | 1.51Å | 1.51Å | |
C9 | N1 | sing | 1.47Å | 1.46Å | |
C16 | C12 | doub | 1.41Å | 1.39Å | Aromatic |
C16 | C15 | sing | 1.37Å | 1.36Å | Aromatic |
CL19 | C15 | sing | 1.74Å | 1.72Å | |
C10 | S1 | sing | 1.71Å | 1.76Å | Aromatic |
C12 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
N2 | N1 | sing | 1.40Å | 1.37Å | |
N2 | C4 | doub | 1.30Å | 1.31Å | |
C15 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
N1 | C1 | sing | 1.35Å | 1.38Å | |
C17 | C4 | sing | 1.51Å | 1.50Å | |
C17 | C18 | sing | 1.51Å | 1.48Å | |
O1 | C1 | doub | 1.22Å | 1.25Å | |
C4 | C3 | sing | 1.46Å | 1.45Å | |
C11 | S1 | sing | 1.76Å | 1.73Å | Aromatic |
C11 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
C1 | C2 | sing | 1.47Å | 1.45Å | |
C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
C18 | O3 | doub | 1.21Å | 1.22Å | |
C18 | O2 | sing | 1.34Å | 1.26Å | |
C3 | C2 | doub | 1.41Å | 1.40Å | Aromatic |
C3 | N8 | sing | 1.33Å | 1.37Å | Aromatic |
C2 | N5 | sing | 1.33Å | 1.37Å | Aromatic |
N8 | C7 | doub | 1.32Å | 1.33Å | Aromatic |
N5 | C6 | doub | 1.32Å | 1.31Å | Aromatic |
C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
O2 | H1 | sing | 0.97Å | 0.95Å | |
C17 | H172 | sing | 1.09Å | 1.10Å | |
C17 | H171 | sing | 1.09Å | 1.10Å | |
C6 | H6 | sing | 1.08Å | 1.08Å | |
C7 | H7 | sing | 1.08Å | 1.08Å | |
C9 | H92 | sing | 1.09Å | 1.10Å | |
C9 | H91 | sing | 1.09Å | 1.10Å | |
C16 | H16 | sing | 1.08Å | 1.08Å | |
C13 | H13 | sing | 1.08Å | 1.08Å | |
C14 | H14 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C10 | N3 | C12 | 110.7° | 117.8° |
N3 | C10 | C9 | 123.2° | 124.3° |
N3 | C10 | S1 | 115.7° | 111.5° |
N3 | C12 | C16 | 126.7° | 129.6° |
N3 | C12 | C11 | 114.1° | 111.8° |
C10 | C9 | N1 | 108.7° | 109.4° |
C9 | C10 | S1 | 121.1° | 124.2° |
C10 | C9 | H92 | 109.6° | 109.5° |
C10 | C9 | H91 | 109.6° | 109.5° |
C9 | N1 | N2 | 113.7° | 119.2° |
C9 | N1 | C1 | 120.6° | 119.1° |
N1 | C9 | H92 | 109.7° | 109.5° |
N1 | C9 | H91 | 109.7° | 109.5° |
C12 | C16 | C15 | 117.1° | 120.3° |
C16 | C12 | C11 | 119.1° | 118.6° |
C12 | C16 | H16 | 121.4° | 119.9° |
C16 | C15 | CL19 | 116.9° | 119.7° |
C16 | C15 | C14 | 124.5° | 120.6° |
C15 | C16 | H16 | 121.5° | 119.8° |
CL19 | C15 | C14 | 118.0° | 119.7° |
C10 | S1 | C11 | 89.0° | 90.9° |
C12 | C11 | S1 | 110.1° | 108.0° |
C12 | C11 | C13 | 122.1° | 120.3° |
N1 | N2 | C4 | 117.6° | 122.7° |
N2 | N1 | C1 | 125.5° | 121.7° |
N2 | C4 | C17 | 114.8° | 119.9° |
N2 | C4 | C3 | 123.1° | 120.1° |
C15 | C14 | C13 | 119.1° | 120.0° |
C15 | C14 | H14 | 120.5° | 120.0° |
N1 | C1 | O1 | 119.7° | 120.6° |
N1 | C1 | C2 | 116.8° | 118.8° |
C4 | C17 | C18 | 115.2° | 109.5° |
C17 | C4 | C3 | 122.0° | 119.9° |
C4 | C17 | H172 | 108.0° | 109.5° |
C4 | C17 | H171 | 108.0° | 109.4° |
C17 | C18 | O3 | 117.7° | 120.0° |
C17 | C18 | O2 | 118.2° | 120.0° |
C18 | C17 | H172 | 108.0° | 109.5° |
C18 | C17 | H171 | 108.0° | 109.5° |
O1 | C1 | C2 | 123.5° | 120.6° |
C4 | C3 | C2 | 118.7° | 118.6° |
C4 | C3 | N8 | 121.4° | 121.8° |
S1 | C11 | C13 | 127.8° | 131.7° |
C11 | C13 | C14 | 117.9° | 120.1° |
C11 | C13 | H13 | 121.0° | 119.9° |
C1 | C2 | C3 | 118.1° | 118.1° |
C1 | C2 | N5 | 121.0° | 121.9° |
C14 | C13 | H13 | 121.1° | 119.9° |
C13 | C14 | H14 | 120.5° | 120.0° |
O3 | C18 | O2 | 124.0° | 120.0° |
C18 | O2 | H1 | 109.5° | 117.0° |
C2 | C3 | N8 | 119.9° | 119.6° |
C3 | C2 | N5 | 120.9° | 120.0° |
C3 | N8 | C7 | 117.8° | 119.6° |
C2 | N5 | C6 | 117.4° | 119.5° |
N8 | C7 | C6 | 121.4° | 120.6° |
N8 | C7 | H7 | 119.3° | 119.7° |
N5 | C6 | C7 | 122.5° | 120.6° |
N5 | C6 | H6 | 118.7° | 119.7° |
C7 | C6 | H6 | 118.8° | 119.7° |
C6 | C7 | H7 | 119.3° | 119.7° |
H172 | C17 | H171 | 109.5° | 109.5° |
H92 | C9 | H91 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N3 | C10 | C9 | S1 | 178.0° | 179.6° |
N3 | C10 | C9 | N1 | 163.3° | 90.3° |
C10 | N3 | C12 | C16 | 177.4° | 180.0° |
C10 | N3 | C12 | C11 | 4.7° | 0.1° |
N3 | C10 | S1 | C11 | 5.9° | 0.3° |
N3 | C10 | C9 | H92 | 76.8° | 29.6° |
N3 | C10 | C9 | H91 | 43.4° | 149.7° |
C12 | N3 | C10 | C9 | 174.8° | 179.9° |
N3 | C12 | C16 | C11 | 177.8° | 180.0° |
N3 | C12 | C16 | C15 | 179.2° | 180.0° |
C12 | N3 | C10 | S1 | 7.0° | 0.3° |
N3 | C12 | C11 | S1 | 0.3° | 0.2° |
N3 | C12 | C11 | C13 | 179.9° | 179.9° |
N3 | C12 | C16 | H16 | 0.7° | 0.1° |
C10 | C9 | N1 | H92 | 119.9° | 120.0° |
C10 | C9 | N1 | H91 | 119.9° | 120.0° |
C10 | C9 | N1 | N2 | 80.6° | 90.0° |
C10 | C9 | N1 | C1 | 94.9° | 89.6° |
C9 | C10 | S1 | C11 | 175.9° | 180.0° |
C10 | C9 | H92 | H91 | 120.3° | 120.1° |
N1 | C9 | C10 | S1 | 14.7° | 90.1° |
C9 | N1 | N2 | C1 | 175.1° | 179.6° |
C9 | N1 | N2 | C4 | 173.3° | 180.0° |
C9 | N1 | C1 | O1 | 5.2° | 0.2° |
C9 | N1 | C1 | C2 | 171.8° | 179.8° |
N1 | C9 | H92 | H91 | 120.4° | 120.0° |
C12 | C16 | C15 | H16 | 180.0° | 179.9° |
C12 | C16 | C15 | CL19 | 174.7° | 180.0° |
C12 | C16 | C15 | C14 | 2.9° | 0.0° |
C16 | C12 | C11 | S1 | 178.4° | 179.8° |
C16 | C12 | C11 | C13 | 1.8° | 0.0° |
C16 | C15 | CL19 | C14 | 172.4° | 179.9° |
C15 | C16 | C12 | C11 | 1.4° | 0.1° |
C16 | C15 | C14 | C13 | 4.6° | 0.3° |
C16 | C15 | C14 | H14 | 175.5° | 179.9° |
CL19 | C15 | C14 | C13 | 176.3° | 179.8° |
CL19 | C15 | C16 | H16 | 5.3° | 0.1° |
CL19 | C15 | C14 | H14 | 3.7° | 0.2° |
C10 | S1 | C11 | C12 | 2.8° | 0.2° |
C10 | S1 | C11 | C13 | 177.0° | 180.0° |
S1 | C10 | C9 | H92 | 105.2° | 150.0° |
S1 | C10 | C9 | H91 | 134.6° | 29.9° |
C12 | C11 | S1 | C13 | 179.8° | 179.7° |
C12 | C11 | C13 | C14 | 3.4° | 0.3° |
C11 | C12 | C16 | H16 | 178.6° | 179.8° |
C12 | C11 | C13 | H13 | 176.6° | 179.7° |
N1 | N2 | C4 | C17 | 178.3° | 179.8° |
N2 | N1 | C1 | O1 | 180.0° | 179.8° |
N1 | N2 | C4 | C3 | 0.2° | 0.5° |
N2 | N1 | C1 | C2 | 3.0° | 0.2° |
N2 | N1 | C9 | H92 | 159.6° | 29.9° |
N2 | N1 | C9 | H91 | 39.3° | 150.0° |
C4 | N2 | N1 | C1 | 1.8° | 0.5° |
N2 | C4 | C17 | C3 | 178.2° | 179.8° |
N2 | C4 | C17 | C18 | 98.9° | 0.2° |
N2 | C4 | C3 | C2 | 0.0° | 0.2° |
N2 | C4 | C3 | N8 | 177.7° | 179.8° |
N2 | C4 | C17 | H172 | 140.3° | 120.3° |
N2 | C4 | C17 | H171 | 22.0° | 119.7° |
C15 | C14 | C13 | C11 | 4.5° | 0.4° |
C15 | C14 | C13 | H14 | 180.0° | 179.6° |
C14 | C15 | C16 | H16 | 177.1° | 179.9° |
C15 | C14 | C13 | H13 | 175.5° | 179.6° |
N1 | C1 | O1 | C2 | 176.8° | 180.0° |
N1 | C1 | C2 | C3 | 2.6° | 0.0° |
N1 | C1 | C2 | N5 | 179.6° | 180.0° |
C1 | N1 | C9 | H92 | 25.0° | 150.5° |
C1 | N1 | C9 | H91 | 145.3° | 30.5° |
C4 | C17 | C18 | H172 | 120.8° | 120.0° |
C4 | C17 | C18 | H171 | 120.8° | 119.9° |
C4 | C17 | C18 | O3 | 165.3° | 0.0° |
C4 | C17 | C18 | O2 | 16.2° | 180.0° |
C17 | C4 | C3 | C2 | 178.0° | 180.0° |
C17 | C4 | C3 | N8 | 4.3° | 0.0° |
C4 | C17 | H172 | H171 | 117.4° | 119.9° |
C18 | C17 | C4 | C3 | 83.0° | 180.0° |
C17 | C18 | O3 | O2 | 178.4° | 179.9° |
C17 | C18 | O2 | H1 | 178.4° | 180.0° |
C18 | C17 | H172 | H171 | 117.4° | 120.0° |
O1 | C1 | C2 | C3 | 179.4° | 180.0° |
O1 | C1 | C2 | N5 | 2.7° | 0.0° |
C4 | C3 | C2 | C1 | 1.2° | 0.0° |
C4 | C3 | C2 | N8 | 177.8° | 180.0° |
C4 | C3 | C2 | N5 | 179.1° | 180.0° |
C4 | C3 | N8 | C7 | 177.4° | 180.0° |
C3 | C4 | C17 | H172 | 37.8° | 59.9° |
C3 | C4 | C17 | H171 | 156.2° | 60.0° |
S1 | C11 | C13 | C14 | 176.9° | 180.0° |
S1 | C11 | C13 | H13 | 3.1° | 0.1° |
C11 | C13 | C14 | H13 | 180.0° | 180.0° |
C11 | C13 | C14 | H14 | 175.5° | 180.0° |
C1 | C2 | C3 | N5 | 177.9° | 180.0° |
C1 | C2 | C3 | N8 | 179.0° | 180.0° |
C1 | C2 | N5 | C6 | 179.2° | 180.0° |
O3 | C18 | O2 | H1 | 0.0° | 0.0° |
O3 | C18 | C17 | H172 | 44.5° | 120.1° |
O3 | C18 | C17 | H171 | 73.9° | 119.9° |
O2 | C18 | C17 | H172 | 137.0° | 60.0° |
O2 | C18 | C17 | H171 | 104.6° | 60.0° |
C2 | C3 | N8 | C7 | 0.3° | 0.0° |
C3 | C2 | N5 | C6 | 3.0° | 0.1° |
N8 | C3 | C2 | N5 | 3.2° | 0.0° |
C3 | N8 | C7 | C6 | 3.7° | 0.0° |
C3 | N8 | C7 | H7 | 176.3° | 180.0° |
C2 | N5 | C6 | C7 | 0.4° | 0.0° |
C2 | N5 | C6 | H6 | 179.6° | 180.0° |
N8 | C7 | C6 | N5 | 4.0° | 0.0° |
N8 | C7 | C6 | H7 | 180.0° | 180.0° |
N8 | C7 | C6 | H6 | 176.0° | 180.0° |
N5 | C6 | C7 | H6 | 180.0° | 180.0° |
N5 | C6 | C7 | H7 | 176.0° | 180.0° |
H6 | C6 | C7 | H7 | 4.0° | 0.0° |
H13 | C13 | C14 | H14 | 4.5° | 0.1° |