EFU
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N12 | N11 | sing | 1.40Å | 1.40Å | Aromatic |
N12 | C13 | doub | 1.30Å | 1.31Å | Aromatic |
N11 | C10 | sing | 1.37Å | 1.36Å | Aromatic |
C13 | C14 | sing | 1.51Å | 1.51Å | |
C13 | C9 | sing | 1.46Å | 1.46Å | Aromatic |
C10 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
C10 | C9 | sing | 1.41Å | 1.43Å | Aromatic |
C14 | C15 | sing | 1.51Å | 1.51Å | |
C27 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
C27 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
C9 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
C24 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
C20 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
C20 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
C2 | O5 | sing | 1.36Å | 1.35Å | |
C2 | C1 | doub | 1.41Å | 1.42Å | Aromatic |
C4 | C1 | sing | 1.39Å | 1.41Å | Aromatic |
C29 | C18 | sing | 1.51Å | 1.49Å | |
C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
C23 | C22 | sing | 1.51Å | 1.51Å | |
C23 | C28 | doub | 1.38Å | 1.40Å | Aromatic |
C16 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
C1 | C6 | sing | 1.47Å | 1.49Å | |
C26 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
C22 | N7 | sing | 1.46Å | 1.48Å | |
C17 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
C6 | N7 | sing | 1.35Å | 1.37Å | |
C6 | O8 | doub | 1.22Å | 1.23Å | |
N7 | C21 | sing | 1.47Å | 1.47Å | |
C3 | H1 | sing | 1.08Å | 1.08Å | |
C4 | H2 | sing | 1.08Å | 1.08Å | |
O5 | H3 | sing | 0.97Å | 0.95Å | |
N11 | H4 | sing | 0.97Å | 1.00Å | |
C14 | H5 | sing | 1.09Å | 1.10Å | |
C14 | H6 | sing | 1.09Å | 1.10Å | |
C16 | H7 | sing | 1.08Å | 1.08Å | |
C17 | H8 | sing | 1.08Å | 1.08Å | |
C19 | H9 | sing | 1.08Å | 1.08Å | |
C20 | H10 | sing | 1.08Å | 1.08Å | |
C21 | H11 | sing | 1.09Å | 1.10Å | |
C21 | H12 | sing | 1.09Å | 1.10Å | |
C21 | H13 | sing | 1.09Å | 1.10Å | |
C22 | H14 | sing | 1.09Å | 1.10Å | |
C22 | H15 | sing | 1.09Å | 1.10Å | |
C24 | H16 | sing | 1.08Å | 1.08Å | |
C25 | H17 | sing | 1.08Å | 1.08Å | |
C26 | H18 | sing | 1.08Å | 1.08Å | |
C27 | H19 | sing | 1.08Å | 1.08Å | |
C28 | H20 | sing | 1.08Å | 1.08Å | |
C29 | H21 | sing | 1.09Å | 1.10Å | |
C29 | H22 | sing | 1.09Å | 1.10Å | |
C29 | H23 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N11 | N12 | C13 | 110.7° | 110.2° |
N12 | N11 | C10 | 109.0° | 109.2° |
N12 | N11 | H4 | 125.5° | 125.4° |
N12 | C13 | C14 | 125.0° | 126.2° |
N12 | C13 | C9 | 107.4° | 107.7° |
N11 | C10 | C3 | 132.7° | 133.5° |
N11 | C10 | C9 | 106.9° | 106.7° |
C10 | N11 | H4 | 125.5° | 125.4° |
C14 | C13 | C9 | 127.0° | 126.1° |
C13 | C14 | C15 | 116.8° | 109.4° |
C13 | C14 | H5 | 107.6° | 109.5° |
C13 | C14 | H6 | 107.6° | 109.5° |
C13 | C9 | C10 | 105.8° | 106.2° |
C13 | C9 | C4 | 134.0° | 133.7° |
C3 | C10 | C9 | 120.3° | 119.8° |
C10 | C3 | C2 | 119.3° | 120.0° |
C10 | C3 | H1 | 120.4° | 120.0° |
C10 | C9 | C4 | 120.2° | 120.1° |
C14 | C15 | C20 | 119.9° | 120.0° |
C14 | C15 | C16 | 120.1° | 120.0° |
C15 | C14 | H5 | 107.6° | 109.5° |
C15 | C14 | H6 | 107.6° | 109.5° |
C24 | C27 | C25 | 119.4° | 120.0° |
C27 | C24 | C23 | 120.7° | 120.0° |
C27 | C24 | H16 | 119.6° | 120.0° |
C24 | C27 | H19 | 120.3° | 120.0° |
C27 | C25 | C26 | 119.9° | 120.0° |
C27 | C25 | H17 | 120.0° | 120.0° |
C25 | C27 | H19 | 120.3° | 120.0° |
C3 | C2 | O5 | 118.4° | 119.8° |
C3 | C2 | C1 | 121.2° | 120.4° |
C2 | C3 | H1 | 120.4° | 120.0° |
C9 | C4 | C1 | 118.9° | 119.6° |
C9 | C4 | H2 | 120.6° | 120.2° |
C24 | C23 | C22 | 117.3° | 120.0° |
C24 | C23 | C28 | 119.9° | 120.0° |
C23 | C24 | H16 | 119.6° | 120.0° |
C25 | C26 | C28 | 120.8° | 120.0° |
C26 | C25 | H17 | 120.1° | 120.0° |
C25 | C26 | H18 | 119.6° | 120.0° |
C15 | C20 | C18 | 119.2° | 120.0° |
C20 | C15 | C16 | 119.8° | 120.0° |
C15 | C20 | H10 | 120.4° | 120.0° |
C20 | C18 | C29 | 119.0° | 120.0° |
C20 | C18 | C17 | 121.6° | 120.0° |
C18 | C20 | H10 | 120.4° | 120.0° |
C15 | C16 | C19 | 120.4° | 120.0° |
C15 | C16 | H7 | 119.8° | 120.0° |
O5 | C2 | C1 | 120.2° | 119.8° |
C2 | O5 | H3 | 109.5° | 114.0° |
C2 | C1 | C4 | 120.0° | 120.1° |
C2 | C1 | C6 | 120.8° | 120.0° |
C4 | C1 | C6 | 119.2° | 120.0° |
C1 | C4 | H2 | 120.6° | 120.2° |
C29 | C18 | C17 | 119.4° | 120.0° |
C18 | C29 | H21 | 109.5° | 109.5° |
C18 | C29 | H22 | 109.5° | 109.5° |
C18 | C29 | H23 | 109.5° | 109.4° |
C18 | C17 | C19 | 118.9° | 120.0° |
C18 | C17 | H8 | 120.5° | 120.0° |
C22 | C23 | C28 | 122.8° | 120.0° |
C23 | C22 | N7 | 117.9° | 109.5° |
C23 | C22 | H14 | 107.3° | 109.4° |
C23 | C22 | H15 | 107.3° | 109.4° |
C23 | C28 | C26 | 119.2° | 120.0° |
C23 | C28 | H20 | 120.4° | 120.0° |
C16 | C19 | C17 | 120.1° | 120.0° |
C19 | C16 | H7 | 119.8° | 120.0° |
C16 | C19 | H9 | 119.9° | 120.0° |
C1 | C6 | N7 | 122.4° | 120.0° |
C1 | C6 | O8 | 117.6° | 120.0° |
C28 | C26 | H18 | 119.6° | 120.0° |
C26 | C28 | H20 | 120.4° | 120.0° |
C22 | N7 | C6 | 124.3° | 120.0° |
C22 | N7 | C21 | 115.9° | 120.1° |
N7 | C22 | H14 | 107.3° | 109.5° |
N7 | C22 | H15 | 107.3° | 109.6° |
C19 | C17 | H8 | 120.6° | 120.0° |
C17 | C19 | H9 | 120.0° | 120.0° |
N7 | C6 | O8 | 120.0° | 120.0° |
C6 | N7 | C21 | 119.7° | 120.0° |
N7 | C21 | H11 | 109.5° | 109.5° |
N7 | C21 | H12 | 109.5° | 109.4° |
N7 | C21 | H13 | 109.5° | 109.5° |
H5 | C14 | H6 | 109.5° | 109.5° |
H11 | C21 | H12 | 109.5° | 109.5° |
H11 | C21 | H13 | 109.4° | 109.6° |
H12 | C21 | H13 | 109.5° | 109.5° |
H14 | C22 | H15 | 109.5° | 109.4° |
H21 | C29 | H22 | 109.5° | 109.4° |
H21 | C29 | H23 | 109.5° | 109.5° |
H22 | C29 | H23 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N12 | N11 | C10 | H4 | 180.0° | 180.0° |
N11 | N12 | C13 | C14 | 175.5° | 180.0° |
N11 | N12 | C13 | C9 | 4.2° | 0.5° |
N12 | N11 | C10 | C3 | 177.1° | 180.0° |
N12 | N11 | C10 | C9 | 0.9° | 0.3° |
C13 | N12 | N11 | C10 | 3.3° | 0.5° |
N12 | C13 | C14 | C9 | 169.6° | 179.4° |
N12 | C13 | C9 | C10 | 3.5° | 0.3° |
N12 | C13 | C14 | C15 | 122.5° | 90.0° |
N12 | C13 | C9 | C4 | 178.7° | 179.6° |
C13 | N12 | N11 | H4 | 176.7° | 179.5° |
N12 | C13 | C14 | H5 | 116.5° | 150.0° |
N12 | C13 | C14 | H6 | 1.4° | 30.0° |
N11 | C10 | C9 | C13 | 1.5° | 0.0° |
N11 | C10 | C3 | C9 | 177.7° | 179.6° |
N11 | C10 | C3 | C2 | 175.7° | 180.0° |
N11 | C10 | C9 | C4 | 179.7° | 179.9° |
N11 | C10 | C3 | H1 | 4.3° | 0.1° |
C14 | C13 | C9 | C10 | 174.6° | 179.8° |
C13 | C14 | C15 | H5 | 121.0° | 120.0° |
C13 | C14 | C15 | H6 | 121.1° | 120.0° |
C14 | C13 | C9 | C4 | 7.5° | 0.1° |
C13 | C14 | C15 | C20 | 75.2° | 90.3° |
C13 | C14 | C15 | C16 | 110.5° | 90.1° |
C13 | C14 | H5 | H6 | 116.6° | 120.0° |
C13 | C9 | C10 | C3 | 179.8° | 179.7° |
C13 | C9 | C10 | C4 | 178.2° | 179.9° |
C9 | C13 | C14 | C15 | 67.9° | 90.6° |
C13 | C9 | C4 | C1 | 178.9° | 180.0° |
C13 | C9 | C4 | H2 | 1.1° | 0.1° |
C9 | C13 | C14 | H5 | 53.1° | 29.4° |
C9 | C13 | C14 | H6 | 171.0° | 149.4° |
C10 | C3 | C2 | H1 | 180.0° | 180.0° |
C3 | C10 | C9 | C4 | 2.0° | 0.3° |
C10 | C3 | C2 | O5 | 178.9° | 179.9° |
C10 | C3 | C2 | C1 | 4.6° | 0.0° |
C3 | C10 | N11 | H4 | 3.0° | 0.1° |
C9 | C10 | C3 | C2 | 2.0° | 0.3° |
C10 | C9 | C4 | C1 | 3.5° | 0.1° |
C9 | C10 | C3 | H1 | 178.0° | 179.7° |
C10 | C9 | C4 | H2 | 176.5° | 180.0° |
C9 | C10 | N11 | H4 | 179.1° | 179.7° |
C14 | C15 | C20 | C16 | 174.4° | 179.6° |
C14 | C15 | C20 | C18 | 175.4° | 180.0° |
C14 | C15 | C16 | C19 | 174.7° | 180.0° |
C15 | C14 | H5 | H6 | 116.7° | 120.0° |
C14 | C15 | C16 | H7 | 5.4° | 0.1° |
C14 | C15 | C20 | H10 | 4.6° | 0.0° |
C24 | C27 | C25 | H19 | 180.0° | 180.0° |
C27 | C24 | C23 | H16 | 180.0° | 179.9° |
C24 | C27 | C25 | C26 | 0.9° | 0.2° |
C27 | C24 | C23 | C22 | 179.4° | 180.0° |
C27 | C24 | C23 | C28 | 0.3° | 0.4° |
C24 | C27 | C25 | H17 | 179.1° | 180.0° |
C25 | C27 | C24 | C23 | 0.6° | 0.1° |
C27 | C25 | C26 | H17 | 180.0° | 179.8° |
C27 | C25 | C26 | C28 | 0.9° | 0.2° |
C25 | C27 | C24 | H16 | 179.4° | 180.0° |
C27 | C25 | C26 | H18 | 179.1° | 179.7° |
C3 | C2 | O5 | C1 | 174.4° | 180.0° |
C3 | C2 | C1 | C4 | 3.1° | 0.2° |
C3 | C2 | C1 | C6 | 178.2° | 180.0° |
C3 | C2 | O5 | H3 | 180.0° | 90.0° |
C9 | C4 | C1 | C2 | 1.0° | 0.2° |
C9 | C4 | C1 | H2 | 180.0° | 179.9° |
C9 | C4 | C1 | C6 | 177.7° | 180.0° |
C24 | C23 | C22 | C28 | 179.7° | 179.6° |
C24 | C23 | C28 | C26 | 0.3° | 0.3° |
C24 | C23 | C22 | N7 | 149.5° | 89.7° |
C24 | C23 | C22 | H14 | 28.3° | 150.3° |
C24 | C23 | C22 | H15 | 89.3° | 30.4° |
C23 | C24 | C27 | H19 | 179.4° | 179.9° |
C24 | C23 | C28 | H20 | 179.7° | 179.6° |
C25 | C26 | C28 | C23 | 0.6° | 0.0° |
C25 | C26 | C28 | H18 | 180.0° | 179.9° |
C26 | C25 | C27 | H19 | 179.1° | 179.8° |
C25 | C26 | C28 | H20 | 179.4° | 179.9° |
C15 | C20 | C18 | H10 | 180.0° | 180.0° |
C15 | C20 | C18 | C29 | 179.4° | 179.7° |
C15 | C20 | C18 | C17 | 0.0° | 0.0° |
C20 | C15 | C16 | C19 | 0.3° | 0.4° |
C20 | C15 | C14 | H5 | 163.8° | 149.7° |
C20 | C15 | C14 | H6 | 45.9° | 29.7° |
C20 | C15 | C16 | H7 | 179.7° | 179.7° |
C18 | C20 | C15 | C16 | 1.0° | 0.3° |
C20 | C18 | C29 | C17 | 179.5° | 179.7° |
C20 | C18 | C17 | C19 | 1.6° | 0.3° |
C20 | C18 | C17 | H8 | 178.3° | 180.0° |
C20 | C18 | C29 | H21 | 89.8° | 90.2° |
C20 | C18 | C29 | H22 | 150.2° | 29.7° |
C20 | C18 | C29 | H23 | 30.3° | 149.7° |
C15 | C16 | C19 | H7 | 180.0° | 179.9° |
C15 | C16 | C19 | C17 | 1.4° | 0.1° |
C16 | C15 | C14 | H5 | 10.6° | 29.9° |
C16 | C15 | C14 | H6 | 128.5° | 149.9° |
C15 | C16 | C19 | H9 | 178.6° | 179.9° |
C16 | C15 | C20 | H10 | 179.0° | 179.7° |
O5 | C2 | C1 | C4 | 177.3° | 179.8° |
O5 | C2 | C1 | C6 | 4.0° | 0.0° |
O5 | C2 | C3 | H1 | 1.1° | 0.0° |
C2 | C1 | C4 | C6 | 178.7° | 179.8° |
C2 | C1 | C6 | N7 | 106.8° | 130.7° |
C2 | C1 | C6 | O8 | 74.8° | 49.3° |
C1 | C2 | C3 | H1 | 175.4° | 180.0° |
C2 | C1 | C4 | H2 | 179.0° | 179.7° |
C1 | C2 | O5 | H3 | 5.6° | 90.0° |
C4 | C1 | C6 | N7 | 71.9° | 49.6° |
C4 | C1 | C6 | O8 | 106.5° | 130.5° |
C29 | C18 | C17 | C19 | 178.9° | 180.0° |
C29 | C18 | C17 | H8 | 1.1° | 0.3° |
C29 | C18 | C20 | H10 | 0.6° | 0.3° |
C18 | C29 | H21 | H22 | 120.0° | 120.0° |
C18 | C29 | H21 | H23 | 120.0° | 120.0° |
C18 | C29 | H22 | H23 | 120.0° | 120.0° |
C18 | C17 | C19 | C16 | 2.3° | 0.2° |
C18 | C17 | C19 | H8 | 180.0° | 179.8° |
C18 | C17 | C19 | H9 | 177.7° | 179.7° |
C17 | C18 | C20 | H10 | 179.9° | 180.0° |
C17 | C18 | C29 | H21 | 89.7° | 90.1° |
C17 | C18 | C29 | H22 | 30.3° | 150.0° |
C17 | C18 | C29 | H23 | 150.3° | 30.0° |
C22 | C23 | C28 | C26 | 179.4° | 180.0° |
C23 | C22 | N7 | H14 | 121.2° | 120.0° |
C23 | C22 | N7 | H15 | 121.2° | 120.0° |
C23 | C22 | N7 | C6 | 84.2° | 90.1° |
C23 | C22 | N7 | C21 | 100.3° | 90.0° |
C23 | C22 | H14 | H15 | 116.2° | 119.9° |
C22 | C23 | C24 | H16 | 0.6° | 0.1° |
C22 | C23 | C28 | H20 | 0.6° | 0.0° |
C23 | C28 | C26 | H20 | 180.0° | 180.0° |
C28 | C23 | C22 | N7 | 30.2° | 89.9° |
C28 | C23 | C22 | H14 | 151.4° | 30.0° |
C28 | C23 | C22 | H15 | 91.0° | 150.0° |
C28 | C23 | C24 | H16 | 179.7° | 179.7° |
C23 | C28 | C26 | H18 | 179.4° | 179.9° |
C16 | C19 | C17 | H9 | 180.0° | 180.0° |
C16 | C19 | C17 | H8 | 177.7° | 180.0° |
C1 | C6 | N7 | C22 | 6.1° | 175.5° |
C1 | C6 | N7 | O8 | 178.4° | 179.9° |
C1 | C6 | N7 | C21 | 178.5° | 4.6° |
C6 | C1 | C4 | H2 | 2.3° | 0.1° |
C28 | C26 | C25 | H17 | 179.1° | 180.0° |
C22 | N7 | C6 | C21 | 175.3° | 179.9° |
C22 | N7 | C6 | O8 | 175.5° | 4.4° |
C22 | N7 | C21 | H11 | 180.0° | 86.9° |
C22 | N7 | C21 | H12 | 60.0° | 33.1° |
C22 | N7 | C21 | H13 | 60.0° | 153.0° |
N7 | C22 | H14 | H15 | 116.2° | 120.1° |
C17 | C19 | C16 | H7 | 178.6° | 180.0° |
C6 | N7 | C21 | H11 | 4.3° | 93.0° |
C6 | N7 | C21 | H12 | 115.7° | 147.1° |
C6 | N7 | C21 | H13 | 124.3° | 27.1° |
C6 | N7 | C22 | H14 | 37.0° | 150.0° |
C6 | N7 | C22 | H15 | 154.6° | 29.9° |
O8 | C6 | N7 | C21 | 0.2° | 175.5° |
N7 | C21 | H11 | H12 | 120.0° | 119.9° |
N7 | C21 | H11 | H13 | 120.0° | 120.0° |
N7 | C21 | H12 | H13 | 120.0° | 120.0° |
C21 | N7 | C22 | H14 | 138.5° | 29.9° |
C21 | N7 | C22 | H15 | 20.9° | 150.0° |
H7 | C16 | C19 | H9 | 1.4° | 0.1° |
H8 | C17 | C19 | H9 | 2.3° | 0.0° |
H11 | C21 | H12 | H13 | 120.0° | 120.1° |
H16 | C24 | C27 | H19 | 0.6° | 0.0° |
H17 | C25 | C26 | H18 | 0.9° | 0.1° |
H17 | C25 | C27 | H19 | 0.9° | 0.0° |
H18 | C26 | C28 | H20 | 0.6° | 0.0° |
H21 | C29 | H22 | H23 | 120.0° | 120.1° |