EEI
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.51Å | 1.50Å | |
C2 | C3 | sing | 1.40Å | 1.41Å | Aromatic |
C2 | N5 | doub | 1.31Å | 1.32Å | Aromatic |
C3 | C4 | doub | 1.35Å | 1.36Å | Aromatic |
N5 | C19 | sing | 1.34Å | 1.34Å | Aromatic |
C4 | C5 | sing | 1.51Å | 1.49Å | |
C4 | N1 | sing | 1.37Å | 1.39Å | Aromatic |
C19 | N1 | sing | 1.37Å | 1.40Å | Aromatic |
C19 | N4 | doub | 1.33Å | 1.33Å | Aromatic |
N1 | C6 | sing | 1.37Å | 1.38Å | Aromatic |
N4 | C7 | sing | 1.34Å | 1.39Å | Aromatic |
C6 | C7 | doub | 1.35Å | 1.36Å | Aromatic |
C7 | C8 | sing | 1.51Å | 1.49Å | |
C8 | S1 | sing | 1.81Å | 1.81Å | |
S1 | C9 | sing | 1.76Å | 1.73Å | |
C9 | N2 | doub | 1.31Å | 1.32Å | Aromatic |
C9 | N3 | sing | 1.36Å | 1.36Å | Aromatic |
N2 | C10 | sing | 1.36Å | 1.40Å | Aromatic |
N3 | C18 | sing | 1.46Å | 1.46Å | |
N3 | C17 | sing | 1.37Å | 1.38Å | Aromatic |
C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
C10 | C17 | doub | 1.36Å | 1.36Å | Aromatic |
C10 | C11 | sing | 1.48Å | 1.46Å | |
C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
C11 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
C14 | H1 | sing | 1.08Å | 1.08Å | |
C15 | H2 | sing | 1.08Å | 1.08Å | |
C17 | H3 | sing | 1.08Å | 1.08Å | |
C18 | H4 | sing | 1.09Å | 1.10Å | |
C18 | H5 | sing | 1.09Å | 1.10Å | |
C18 | H6 | sing | 1.09Å | 1.10Å | |
C1 | H7 | sing | 1.09Å | 1.10Å | |
C1 | H8 | sing | 1.09Å | 1.10Å | |
C1 | H9 | sing | 1.09Å | 1.10Å | |
C3 | H10 | sing | 1.08Å | 1.08Å | |
C5 | H11 | sing | 1.09Å | 1.10Å | |
C5 | H12 | sing | 1.09Å | 1.10Å | |
C5 | H13 | sing | 1.09Å | 1.10Å | |
C6 | H14 | sing | 1.08Å | 1.08Å | |
C8 | H15 | sing | 1.09Å | 1.10Å | |
C8 | H16 | sing | 1.09Å | 1.10Å | |
C12 | H17 | sing | 1.08Å | 1.08Å | |
C13 | H18 | sing | 1.08Å | 1.08Å | |
C16 | H19 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C1 | C2 | C3 | 121.1° | 119.8° |
C1 | C2 | N5 | 115.9° | 119.8° |
C2 | C1 | H7 | 109.5° | 109.5° |
C2 | C1 | H8 | 109.5° | 109.5° |
C2 | C1 | H9 | 109.5° | 109.5° |
C3 | C2 | N5 | 123.1° | 120.4° |
C2 | C3 | C4 | 120.0° | 119.3° |
C2 | C3 | H10 | 120.0° | 120.3° |
C2 | N5 | C19 | 118.0° | 120.9° |
C3 | C4 | C5 | 125.3° | 120.4° |
C3 | C4 | N1 | 116.8° | 119.1° |
C4 | C3 | H10 | 120.0° | 120.4° |
N5 | C19 | N1 | 121.5° | 120.3° |
N5 | C19 | N4 | 128.5° | 131.9° |
C5 | C4 | N1 | 117.9° | 120.4° |
C4 | C5 | H11 | 109.5° | 109.5° |
C4 | C5 | H12 | 109.4° | 109.5° |
C4 | C5 | H13 | 109.4° | 109.5° |
C4 | N1 | C19 | 120.8° | 120.0° |
C4 | N1 | C6 | 132.5° | 132.8° |
N1 | C19 | N4 | 110.0° | 107.8° |
C19 | N1 | C6 | 106.7° | 107.2° |
C19 | N4 | C7 | 106.2° | 109.3° |
N1 | C6 | C7 | 106.9° | 107.1° |
N1 | C6 | H14 | 126.5° | 126.5° |
N4 | C7 | C6 | 110.1° | 108.6° |
N4 | C7 | C8 | 122.0° | 125.7° |
C6 | C7 | C8 | 127.9° | 125.7° |
C7 | C6 | H14 | 126.5° | 126.4° |
C7 | C8 | S1 | 108.2° | 109.5° |
C7 | C8 | H15 | 109.8° | 109.5° |
C7 | C8 | H16 | 109.8° | 109.5° |
C8 | S1 | C9 | 100.1° | 100.0° |
S1 | C8 | H15 | 109.8° | 109.4° |
S1 | C8 | H16 | 109.8° | 109.5° |
S1 | C9 | N2 | 127.1° | 125.6° |
S1 | C9 | N3 | 120.7° | 125.6° |
N2 | C9 | N3 | 112.1° | 108.7° |
C9 | N2 | C10 | 104.4° | 109.1° |
C9 | N3 | C18 | 127.0° | 126.3° |
C9 | N3 | C17 | 107.2° | 107.4° |
N2 | C10 | C17 | 110.6° | 107.9° |
N2 | C10 | C11 | 120.7° | 126.0° |
C18 | N3 | C17 | 125.8° | 126.3° |
N3 | C18 | H4 | 109.5° | 109.5° |
N3 | C18 | H5 | 109.5° | 109.5° |
N3 | C18 | H6 | 109.4° | 109.5° |
N3 | C17 | C10 | 105.7° | 106.9° |
N3 | C17 | H3 | 127.2° | 126.6° |
C13 | C12 | C11 | 120.6° | 119.8° |
C12 | C13 | C14 | 119.8° | 120.1° |
C13 | C12 | H17 | 119.7° | 120.1° |
C12 | C13 | H18 | 120.1° | 119.9° |
C12 | C11 | C10 | 120.5° | 120.1° |
C12 | C11 | C16 | 119.2° | 119.8° |
C11 | C12 | H17 | 119.7° | 120.1° |
C17 | C10 | C11 | 128.6° | 126.0° |
C10 | C17 | H3 | 127.2° | 126.6° |
C10 | C11 | C16 | 120.3° | 120.1° |
C13 | C14 | C15 | 120.0° | 120.3° |
C13 | C14 | H1 | 120.0° | 119.9° |
C14 | C13 | H18 | 120.1° | 120.0° |
C11 | C16 | C15 | 119.9° | 119.9° |
C11 | C16 | H19 | 120.0° | 120.1° |
C14 | C15 | C16 | 120.4° | 120.1° |
C15 | C14 | H1 | 120.0° | 119.9° |
C14 | C15 | H2 | 119.8° | 119.9° |
C16 | C15 | H2 | 119.8° | 120.0° |
C15 | C16 | H19 | 120.0° | 120.0° |
H4 | C18 | H5 | 109.5° | 109.5° |
H4 | C18 | H6 | 109.5° | 109.4° |
H5 | C18 | H6 | 109.5° | 109.5° |
H7 | C1 | H8 | 109.5° | 109.5° |
H7 | C1 | H9 | 109.4° | 109.5° |
H8 | C1 | H9 | 109.5° | 109.5° |
H11 | C5 | H12 | 109.4° | 109.5° |
H11 | C5 | H13 | 109.5° | 109.4° |
H12 | C5 | H13 | 109.5° | 109.5° |
H15 | C8 | H16 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C1 | C2 | C3 | N5 | 178.4° | 180.0° |
C1 | C2 | C3 | C4 | 179.4° | 179.7° |
C1 | C2 | N5 | C19 | 178.7° | 180.0° |
C2 | C1 | H7 | H8 | 120.0° | 120.0° |
C2 | C1 | H7 | H9 | 120.0° | 120.0° |
C2 | C1 | H8 | H9 | 120.0° | 120.0° |
C1 | C2 | C3 | H10 | 0.6° | 0.0° |
C2 | C3 | C4 | H10 | 180.0° | 179.7° |
C3 | C2 | N5 | C19 | 0.2° | 0.0° |
C2 | C3 | C4 | C5 | 179.1° | 180.0° |
C2 | C3 | C4 | N1 | 0.5° | 0.5° |
C3 | C2 | C1 | H7 | 178.5° | 90.0° |
C3 | C2 | C1 | H8 | 61.5° | 150.0° |
C3 | C2 | C1 | H9 | 58.5° | 30.0° |
N5 | C2 | C3 | C4 | 1.0° | 0.3° |
C2 | N5 | C19 | N1 | 1.1° | 0.0° |
C2 | N5 | C19 | N4 | 179.9° | 179.6° |
N5 | C2 | C1 | H7 | 0.0° | 90.1° |
N5 | C2 | C1 | H8 | 120.0° | 29.9° |
N5 | C2 | C1 | H9 | 120.0° | 150.0° |
N5 | C2 | C3 | H10 | 179.0° | 180.0° |
C3 | C4 | C5 | N1 | 179.6° | 179.4° |
C3 | C4 | N1 | C19 | 0.7° | 0.5° |
C3 | C4 | N1 | C6 | 179.8° | 179.5° |
C3 | C4 | C5 | H11 | 89.8° | 0.0° |
C3 | C4 | C5 | H12 | 150.3° | 120.0° |
C3 | C4 | C5 | H13 | 30.2° | 120.0° |
N5 | C19 | N1 | C4 | 1.6° | 0.3° |
N5 | C19 | N1 | N4 | 179.2° | 179.7° |
N5 | C19 | N1 | C6 | 179.1° | 179.7° |
N5 | C19 | N4 | C7 | 179.5° | 179.7° |
C5 | C4 | N1 | C19 | 179.7° | 180.0° |
C5 | C4 | N1 | C6 | 0.6° | 0.0° |
C5 | C4 | C3 | H10 | 0.9° | 0.3° |
C4 | C5 | H11 | H12 | 120.0° | 120.0° |
C4 | C5 | H11 | H13 | 120.0° | 120.0° |
C4 | C5 | H12 | H13 | 120.0° | 120.0° |
C4 | N1 | C19 | C6 | 179.3° | 180.0° |
C4 | N1 | C19 | N4 | 179.2° | 180.0° |
C4 | N1 | C6 | C7 | 178.6° | 180.0° |
N1 | C4 | C3 | H10 | 179.5° | 179.8° |
N1 | C4 | C5 | H11 | 89.8° | 179.5° |
N1 | C4 | C5 | H12 | 30.2° | 59.5° |
N1 | C4 | C5 | H13 | 150.2° | 60.5° |
C4 | N1 | C6 | H14 | 1.3° | 0.1° |
N1 | C19 | N4 | C7 | 0.4° | 0.0° |
C19 | N1 | C6 | C7 | 0.5° | 0.0° |
C19 | N1 | C6 | H14 | 179.5° | 179.9° |
N4 | C19 | N1 | C6 | 0.0° | 0.0° |
C19 | N4 | C7 | C6 | 0.7° | 0.0° |
C19 | N4 | C7 | C8 | 179.0° | 180.0° |
N1 | C6 | C7 | N4 | 0.8° | 0.0° |
N1 | C6 | C7 | H14 | 180.0° | 179.9° |
N1 | C6 | C7 | C8 | 179.0° | 180.0° |
N4 | C7 | C6 | C8 | 178.2° | 180.0° |
N4 | C7 | C8 | S1 | 71.9° | 90.0° |
N4 | C7 | C6 | H14 | 179.2° | 179.9° |
N4 | C7 | C8 | H15 | 47.9° | 30.0° |
N4 | C7 | C8 | H16 | 168.3° | 150.0° |
C6 | C7 | C8 | S1 | 106.1° | 90.0° |
C6 | C7 | C8 | H15 | 134.1° | 150.0° |
C6 | C7 | C8 | H16 | 13.7° | 30.0° |
C7 | C8 | S1 | H15 | 119.8° | 120.0° |
C7 | C8 | S1 | H16 | 119.8° | 120.0° |
C7 | C8 | S1 | C9 | 171.9° | 180.0° |
C8 | C7 | C6 | H14 | 1.0° | 0.1° |
C7 | C8 | H15 | H16 | 120.6° | 120.1° |
C8 | S1 | C9 | N2 | 68.0° | 0.1° |
C8 | S1 | C9 | N3 | 115.6° | 180.0° |
S1 | C8 | H15 | H16 | 120.6° | 120.0° |
S1 | C9 | N2 | N3 | 176.6° | 179.9° |
S1 | C9 | N2 | C10 | 178.4° | 180.0° |
S1 | C9 | N3 | C18 | 2.2° | 0.0° |
S1 | C9 | N3 | C17 | 177.5° | 179.8° |
C9 | S1 | C8 | H15 | 68.3° | 60.0° |
C9 | S1 | C8 | H16 | 52.1° | 60.0° |
N2 | C9 | N3 | C18 | 179.1° | 179.9° |
N2 | C9 | N3 | C17 | 0.6° | 0.1° |
C9 | N2 | C10 | C17 | 2.3° | 0.2° |
C9 | N2 | C10 | C11 | 178.7° | 179.8° |
N3 | C9 | N2 | C10 | 1.7° | 0.0° |
C9 | N3 | C18 | C17 | 179.6° | 179.8° |
C9 | N3 | C17 | C10 | 0.9° | 0.2° |
C9 | N3 | C17 | H3 | 179.1° | 180.0° |
C9 | N3 | C18 | H4 | 180.0° | 90.0° |
C9 | N3 | C18 | H5 | 60.0° | 150.0° |
C9 | N3 | C18 | H6 | 60.0° | 29.9° |
N2 | C10 | C17 | N3 | 2.0° | 0.2° |
N2 | C10 | C11 | C12 | 2.3° | 179.5° |
N2 | C10 | C17 | C11 | 178.9° | 179.9° |
N2 | C10 | C11 | C16 | 178.5° | 0.0° |
N2 | C10 | C17 | H3 | 178.0° | 180.0° |
C18 | N3 | C17 | C10 | 179.5° | 180.0° |
C18 | N3 | C17 | H3 | 0.6° | 0.2° |
N3 | C18 | H4 | H5 | 120.0° | 120.0° |
N3 | C18 | H4 | H6 | 120.0° | 120.0° |
N3 | C18 | H5 | H6 | 120.0° | 120.0° |
N3 | C17 | C10 | H3 | 180.0° | 179.8° |
N3 | C17 | C10 | C11 | 179.1° | 179.7° |
C17 | N3 | C18 | H4 | 0.4° | 90.3° |
C17 | N3 | C18 | H5 | 120.4° | 29.8° |
C17 | N3 | C18 | H6 | 119.6° | 149.8° |
C13 | C12 | C11 | H17 | 180.0° | 179.3° |
C13 | C12 | C11 | C10 | 179.6° | 179.6° |
C12 | C13 | C14 | H18 | 180.0° | 179.9° |
C13 | C12 | C11 | C16 | 1.2° | 0.9° |
C12 | C13 | C14 | C15 | 0.4° | 0.0° |
C12 | C13 | C14 | H1 | 179.6° | 179.7° |
C12 | C11 | C10 | C17 | 178.9° | 0.5° |
C12 | C11 | C10 | C16 | 179.2° | 179.5° |
C11 | C12 | C13 | C14 | 0.4° | 0.6° |
C12 | C11 | C16 | C15 | 1.2° | 0.5° |
C11 | C12 | C13 | H18 | 179.5° | 179.5° |
C12 | C11 | C16 | H19 | 178.8° | 180.0° |
C17 | C10 | C11 | C16 | 0.4° | 180.0° |
C10 | C11 | C16 | C15 | 179.6° | 180.0° |
C11 | C10 | C17 | H3 | 1.0° | 0.1° |
C10 | C11 | C12 | H17 | 0.4° | 0.3° |
C10 | C11 | C16 | H19 | 0.4° | 0.5° |
C13 | C14 | C15 | H1 | 180.0° | 179.8° |
C13 | C14 | C15 | C16 | 0.4° | 0.3° |
C13 | C14 | C15 | H2 | 179.7° | 179.7° |
C14 | C13 | C12 | H17 | 179.6° | 180.0° |
C11 | C16 | C15 | C14 | 0.4° | 0.1° |
C11 | C16 | C15 | H19 | 180.0° | 179.5° |
C11 | C16 | C15 | H2 | 179.5° | 180.0° |
C16 | C11 | C12 | H17 | 178.8° | 179.8° |
C14 | C15 | C16 | H2 | 180.0° | 180.0° |
C15 | C14 | C13 | H18 | 179.7° | 180.0° |
C14 | C15 | C16 | H19 | 179.6° | 179.4° |
C16 | C15 | C14 | H1 | 179.6° | 180.0° |
H1 | C14 | C15 | H2 | 0.3° | 0.0° |
H1 | C14 | C13 | H18 | 0.3° | 0.2° |
H2 | C15 | C16 | H19 | 0.5° | 0.6° |
H4 | C18 | H5 | H6 | 120.0° | 119.9° |
H7 | C1 | H8 | H9 | 120.0° | 120.0° |
H11 | C5 | H12 | H13 | 120.0° | 119.9° |
H17 | C12 | C13 | H18 | 0.5° | 0.1° |