0TM
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N4 | C13 | trip | 1.14Å | 1.16Å | |
C13 | C12 | sing | 1.43Å | 1.47Å | |
C11 | C12 | doub | 1.36Å | 1.35Å | Aromatic |
C11 | N3 | sing | 1.36Å | 1.34Å | Aromatic |
C12 | C9 | sing | 1.47Å | 1.35Å | Aromatic |
O2 | C17 | sing | 1.43Å | 1.47Å | |
O2 | C6 | sing | 1.36Å | 1.40Å | |
C14 | O1 | sing | 1.43Å | 1.48Å | |
O1 | C5 | sing | 1.36Å | 1.38Å | |
C6 | C5 | doub | 1.39Å | 1.37Å | Aromatic |
C6 | C1 | sing | 1.39Å | 1.42Å | Aromatic |
C5 | C4 | sing | 1.38Å | 1.44Å | Aromatic |
C1 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
N3 | C10 | sing | 1.37Å | 1.35Å | Aromatic |
C4 | C3 | doub | 1.40Å | 1.42Å | Aromatic |
C9 | C10 | doub | 1.41Å | 1.42Å | Aromatic |
C9 | C7 | sing | 1.40Å | 1.43Å | Aromatic |
C2 | C3 | sing | 1.40Å | 1.42Å | Aromatic |
C2 | CL | sing | 1.74Å | 1.72Å | |
C3 | C7 | sing | 1.48Å | 1.43Å | |
C10 | N2 | sing | 1.33Å | 1.31Å | Aromatic |
C7 | N1 | doub | 1.33Å | 1.37Å | Aromatic |
N2 | C8 | doub | 1.32Å | 1.38Å | Aromatic |
N1 | C8 | sing | 1.33Å | 1.35Å | Aromatic |
C8 | S | sing | 1.76Å | 1.72Å | |
O3 | C16 | doub | 1.21Å | 1.23Å | |
C19 | N5 | sing | 1.47Å | 1.47Å | |
C16 | N5 | sing | 1.35Å | 1.36Å | |
C16 | C15 | sing | 1.51Å | 1.54Å | |
N5 | C18 | sing | 1.47Å | 1.48Å | |
S | C15 | sing | 1.81Å | 1.83Å | |
C14 | H1 | sing | 1.09Å | 1.10Å | |
C14 | H2 | sing | 1.09Å | 1.10Å | |
C14 | H3 | sing | 1.09Å | 1.10Å | |
C4 | H4 | sing | 1.08Å | 1.08Å | |
C17 | H5 | sing | 1.09Å | 1.10Å | |
C17 | H6 | sing | 1.09Å | 1.10Å | |
C17 | H7 | sing | 1.09Å | 1.10Å | |
C1 | H8 | sing | 1.08Å | 1.08Å | |
C11 | H9 | sing | 1.08Å | 1.08Å | |
N3 | H10 | sing | 0.97Å | 1.00Å | |
C15 | H11 | sing | 1.09Å | 1.10Å | |
C15 | H12 | sing | 1.09Å | 1.10Å | |
C18 | H13 | sing | 1.09Å | 1.10Å | |
C18 | H14 | sing | 1.09Å | 1.10Å | |
C18 | H15 | sing | 1.09Å | 1.10Å | |
C19 | H16 | sing | 1.09Å | 1.10Å | |
C19 | H17 | sing | 1.09Å | 1.10Å | |
C19 | H18 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N4 | C13 | C12 | 179.2° | 180.0° |
C13 | C12 | C11 | 125.6° | 126.9° |
C13 | C12 | C9 | 126.5° | 126.8° |
C12 | C11 | N3 | 113.2° | 109.7° |
C11 | C12 | C9 | 107.8° | 106.3° |
C12 | C11 | H9 | 123.4° | 125.1° |
C11 | N3 | C10 | 103.2° | 110.5° |
N3 | C11 | H9 | 123.4° | 125.2° |
C11 | N3 | H10 | 128.4° | 124.8° |
C12 | C9 | C10 | 104.1° | 106.1° |
C12 | C9 | C7 | 137.3° | 135.0° |
C17 | O2 | C6 | 114.3° | 117.0° |
O2 | C17 | H5 | 109.5° | 109.5° |
O2 | C17 | H6 | 109.4° | 109.4° |
O2 | C17 | H7 | 109.5° | 109.5° |
O2 | C6 | C5 | 115.0° | 120.0° |
O2 | C6 | C1 | 123.9° | 119.9° |
C14 | O1 | C5 | 119.2° | 117.0° |
O1 | C14 | H1 | 109.5° | 109.5° |
O1 | C14 | H2 | 109.5° | 109.5° |
O1 | C14 | H3 | 109.4° | 109.5° |
O1 | C5 | C6 | 118.5° | 119.9° |
O1 | C5 | C4 | 122.1° | 120.0° |
C5 | C6 | C1 | 121.0° | 120.1° |
C6 | C5 | C4 | 119.2° | 120.0° |
C6 | C1 | C2 | 121.0° | 120.2° |
C6 | C1 | H8 | 119.5° | 119.8° |
C5 | C4 | C3 | 119.7° | 119.9° |
C5 | C4 | H4 | 120.1° | 120.1° |
C1 | C2 | C3 | 118.1° | 120.0° |
C1 | C2 | CL | 118.6° | 120.0° |
C2 | C1 | H8 | 119.5° | 120.0° |
N3 | C10 | C9 | 111.5° | 107.4° |
N3 | C10 | N2 | 128.7° | 134.0° |
C10 | N3 | H10 | 128.4° | 124.7° |
C4 | C3 | C2 | 120.3° | 119.9° |
C4 | C3 | C7 | 119.2° | 120.1° |
C3 | C4 | H4 | 120.2° | 120.0° |
C10 | C9 | C7 | 118.5° | 118.9° |
C9 | C10 | N2 | 119.6° | 118.6° |
C9 | C7 | C3 | 126.4° | 120.8° |
C9 | C7 | N1 | 118.3° | 118.4° |
C3 | C2 | CL | 123.1° | 120.0° |
C2 | C3 | C7 | 120.2° | 120.1° |
C3 | C7 | N1 | 115.3° | 120.8° |
C10 | N2 | C8 | 122.2° | 120.8° |
C7 | N1 | C8 | 121.5° | 120.9° |
N2 | C8 | N1 | 119.6° | 122.5° |
N2 | C8 | S | 112.8° | 118.7° |
N1 | C8 | S | 127.5° | 118.8° |
C8 | S | C15 | 103.5° | 100.0° |
O3 | C16 | N5 | 123.4° | 120.0° |
O3 | C16 | C15 | 119.3° | 120.0° |
C19 | N5 | C16 | 119.1° | 120.0° |
C19 | N5 | C18 | 118.8° | 120.0° |
N5 | C19 | H16 | 109.5° | 109.5° |
N5 | C19 | H17 | 109.4° | 109.5° |
N5 | C19 | H18 | 109.5° | 109.5° |
N5 | C16 | C15 | 117.3° | 120.0° |
C16 | N5 | C18 | 122.1° | 120.0° |
C16 | C15 | S | 114.7° | 109.4° |
C16 | C15 | H11 | 108.1° | 109.5° |
C16 | C15 | H12 | 108.1° | 109.5° |
N5 | C18 | H13 | 109.5° | 109.4° |
N5 | C18 | H14 | 109.5° | 109.5° |
N5 | C18 | H15 | 109.4° | 109.5° |
S | C15 | H11 | 108.1° | 109.4° |
S | C15 | H12 | 108.2° | 109.5° |
H1 | C14 | H2 | 109.5° | 109.4° |
H1 | C14 | H3 | 109.5° | 109.5° |
H2 | C14 | H3 | 109.5° | 109.4° |
H5 | C17 | H6 | 109.5° | 109.5° |
H5 | C17 | H7 | 109.5° | 109.5° |
H6 | C17 | H7 | 109.5° | 109.5° |
H11 | C15 | H12 | 109.5° | 109.5° |
H13 | C18 | H14 | 109.4° | 109.5° |
H13 | C18 | H15 | 109.5° | 109.5° |
H14 | C18 | H15 | 109.5° | 109.5° |
H16 | C19 | H17 | 109.5° | 109.5° |
H16 | C19 | H18 | 109.5° | 109.5° |
H17 | C19 | H18 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N4 | C13 | C12 | C11 | 94.8° | 50.8° |
N4 | C13 | C12 | C9 | 88.5° | 129.2° |
C13 | C12 | C11 | C9 | 177.2° | 180.0° |
C13 | C12 | C11 | N3 | 179.1° | 180.0° |
C13 | C12 | C9 | C10 | 179.9° | 180.0° |
C13 | C12 | C9 | C7 | 4.0° | 0.0° |
C13 | C12 | C11 | H9 | 0.9° | 0.0° |
C12 | C11 | N3 | H9 | 180.0° | 180.0° |
C12 | C11 | N3 | C10 | 2.6° | 0.0° |
C11 | C12 | C9 | C10 | 3.0° | 0.0° |
C11 | C12 | C9 | C7 | 178.8° | 180.0° |
C12 | C11 | N3 | H10 | 177.3° | 179.9° |
N3 | C11 | C12 | C9 | 3.7° | 0.0° |
C11 | N3 | C10 | H10 | 180.0° | 179.9° |
C11 | N3 | C10 | C9 | 0.6° | 0.0° |
C11 | N3 | C10 | N2 | 176.5° | 180.0° |
C12 | C9 | C10 | N3 | 1.5° | 0.0° |
C12 | C9 | C10 | C7 | 176.8° | 180.0° |
C12 | C9 | C7 | C3 | 2.5° | 0.0° |
C12 | C9 | C10 | N2 | 174.8° | 180.0° |
C12 | C9 | C7 | N1 | 175.5° | 179.7° |
C9 | C12 | C11 | H9 | 176.3° | 180.0° |
C17 | O2 | C6 | C5 | 158.0° | 180.0° |
C17 | O2 | C6 | C1 | 25.3° | 0.0° |
O2 | C17 | H5 | H6 | 120.0° | 119.9° |
O2 | C17 | H5 | H7 | 120.0° | 120.0° |
O2 | C17 | H6 | H7 | 120.0° | 120.0° |
O2 | C6 | C5 | O1 | 2.2° | 0.1° |
O2 | C6 | C5 | C1 | 176.8° | 179.9° |
O2 | C6 | C5 | C4 | 177.1° | 179.8° |
O2 | C6 | C1 | C2 | 177.3° | 180.0° |
C6 | O2 | C17 | H5 | 180.0° | 60.0° |
C6 | O2 | C17 | H6 | 60.0° | 60.0° |
C6 | O2 | C17 | H7 | 60.0° | 180.0° |
O2 | C6 | C1 | H8 | 2.7° | 0.1° |
C14 | O1 | C5 | C6 | 170.4° | 179.7° |
C14 | O1 | C5 | C4 | 14.9° | 0.0° |
O1 | C14 | H1 | H2 | 120.0° | 120.0° |
O1 | C14 | H1 | H3 | 120.0° | 120.1° |
O1 | C14 | H2 | H3 | 120.0° | 120.0° |
O1 | C5 | C6 | C4 | 174.9° | 179.7° |
O1 | C5 | C6 | C1 | 179.1° | 180.0° |
O1 | C5 | C4 | C3 | 179.4° | 179.9° |
C5 | O1 | C14 | H1 | 180.0° | 180.0° |
C5 | O1 | C14 | H2 | 60.0° | 60.1° |
C5 | O1 | C14 | H3 | 60.0° | 59.9° |
O1 | C5 | C4 | H4 | 0.6° | 0.0° |
C5 | C6 | C1 | C2 | 6.2° | 0.1° |
C6 | C5 | C4 | C3 | 6.0° | 0.2° |
C6 | C5 | C4 | H4 | 174.0° | 179.7° |
C5 | C6 | C1 | H8 | 173.8° | 180.0° |
C1 | C6 | C5 | C4 | 6.1° | 0.3° |
C6 | C1 | C2 | H8 | 180.0° | 179.9° |
C6 | C1 | C2 | C3 | 5.9° | 0.2° |
C6 | C1 | C2 | CL | 179.5° | 180.0° |
C5 | C4 | C3 | H4 | 180.0° | 179.9° |
C5 | C4 | C3 | C2 | 5.9° | 0.0° |
C5 | C4 | C3 | C7 | 179.7° | 180.0° |
C1 | C2 | C3 | C4 | 5.8° | 0.2° |
C1 | C2 | C3 | CL | 174.4° | 179.8° |
C1 | C2 | C3 | C7 | 179.8° | 179.7° |
N3 | C10 | C9 | N2 | 176.2° | 179.9° |
N3 | C10 | C9 | C7 | 178.3° | 180.0° |
N3 | C10 | N2 | C8 | 178.7° | 179.7° |
C10 | N3 | C11 | H9 | 177.3° | 180.0° |
C4 | C3 | C7 | C9 | 116.4° | 55.8° |
C4 | C3 | C2 | C7 | 174.4° | 180.0° |
C4 | C3 | C2 | CL | 179.9° | 180.0° |
C4 | C3 | C7 | N1 | 61.6° | 124.6° |
C10 | C9 | C7 | C3 | 177.9° | 180.0° |
C10 | C9 | C7 | N1 | 0.1° | 0.3° |
C9 | C10 | N2 | C8 | 5.8° | 0.3° |
C9 | C10 | N3 | H10 | 179.3° | 179.9° |
C9 | C7 | C3 | C2 | 69.1° | 124.3° |
C9 | C7 | C3 | N1 | 178.1° | 179.7° |
C7 | C9 | C10 | N2 | 2.0° | 0.0° |
C9 | C7 | N1 | C8 | 1.5° | 0.3° |
C2 | C3 | C7 | N1 | 112.8° | 55.4° |
C2 | C3 | C4 | H4 | 174.1° | 180.0° |
C3 | C2 | C1 | H8 | 174.1° | 179.7° |
CL | C2 | C3 | C7 | 5.5° | 0.0° |
CL | C2 | C1 | H8 | 0.5° | 0.0° |
C3 | C7 | N1 | C8 | 179.7° | 180.0° |
C7 | C3 | C4 | H4 | 0.3° | 0.0° |
C10 | N2 | C8 | N1 | 7.3° | 0.4° |
C10 | N2 | C8 | S | 177.2° | 179.7° |
N2 | C10 | N3 | H10 | 3.5° | 0.1° |
C7 | N1 | C8 | N2 | 5.0° | 0.0° |
C7 | N1 | C8 | S | 179.8° | 180.0° |
N2 | C8 | N1 | S | 174.8° | 179.9° |
N2 | C8 | S | C15 | 163.9° | 0.0° |
N1 | C8 | S | C15 | 11.2° | 179.9° |
C8 | S | C15 | C16 | 65.6° | 179.9° |
C8 | S | C15 | H11 | 173.7° | 60.0° |
C8 | S | C15 | H12 | 55.2° | 60.0° |
O3 | C16 | N5 | C19 | 0.9° | 180.0° |
O3 | C16 | N5 | C15 | 179.5° | 179.9° |
O3 | C16 | N5 | C18 | 178.5° | 0.0° |
O3 | C16 | C15 | S | 12.1° | 0.1° |
O3 | C16 | C15 | H11 | 108.6° | 120.0° |
O3 | C16 | C15 | H12 | 132.9° | 120.0° |
C19 | N5 | C16 | C18 | 179.4° | 180.0° |
C19 | N5 | C16 | C15 | 179.5° | 0.1° |
C19 | N5 | C18 | H13 | 180.0° | 90.0° |
C19 | N5 | C18 | H14 | 60.0° | 30.0° |
C19 | N5 | C18 | H15 | 60.0° | 150.0° |
N5 | C19 | H16 | H17 | 120.0° | 120.0° |
N5 | C19 | H16 | H18 | 120.0° | 120.0° |
N5 | C19 | H17 | H18 | 120.0° | 120.0° |
N5 | C16 | C15 | S | 168.3° | 180.0° |
N5 | C16 | C15 | H11 | 70.9° | 60.1° |
N5 | C16 | C15 | H12 | 47.5° | 59.9° |
C16 | N5 | C18 | H13 | 0.6° | 90.0° |
C16 | N5 | C18 | H14 | 119.4° | 150.0° |
C16 | N5 | C18 | H15 | 120.6° | 30.0° |
C16 | N5 | C19 | H16 | 180.0° | 60.0° |
C16 | N5 | C19 | H17 | 60.0° | 180.0° |
C16 | N5 | C19 | H18 | 60.0° | 60.0° |
C15 | C16 | N5 | C18 | 1.0° | 179.9° |
C16 | C15 | S | H11 | 120.7° | 119.9° |
C16 | C15 | S | H12 | 120.8° | 120.1° |
C16 | C15 | H11 | H12 | 117.6° | 120.1° |
N5 | C18 | H13 | H14 | 120.0° | 120.0° |
N5 | C18 | H13 | H15 | 120.0° | 120.0° |
N5 | C18 | H14 | H15 | 120.0° | 120.0° |
C18 | N5 | C19 | H16 | 0.6° | 120.0° |
C18 | N5 | C19 | H17 | 119.4° | 0.0° |
C18 | N5 | C19 | H18 | 120.6° | 120.0° |
S | C15 | H11 | H12 | 117.6° | 120.0° |
H1 | C14 | H2 | H3 | 120.0° | 120.0° |
H5 | C17 | H6 | H7 | 120.0° | 120.0° |
H9 | C11 | N3 | H10 | 2.7° | 0.1° |
H13 | C18 | H14 | H15 | 120.0° | 120.0° |
H16 | C19 | H17 | H18 | 120.0° | 120.0° |