XIR
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C19 | N7 | sing | 1.47Å | 1.46Å | |
N7 | C20 | sing | 1.47Å | 1.44Å | |
N7 | C18 | sing | 1.47Å | 1.45Å | |
C20 | C21 | sing | 1.53Å | 1.50Å | |
C21 | N6 | sing | 1.47Å | 1.46Å | |
C18 | C17 | sing | 1.53Å | 1.51Å | |
N6 | C17 | sing | 1.47Å | 1.48Å | |
N6 | C16 | sing | 1.40Å | 1.41Å | |
F1 | C22 | sing | 1.35Å | 1.35Å | |
C16 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
C16 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
C22 | C23 | sing | 1.38Å | 1.37Å | Aromatic |
C15 | C14 | doub | 1.38Å | 1.36Å | Aromatic |
C23 | C13 | doub | 1.39Å | 1.37Å | Aromatic |
C14 | C13 | sing | 1.39Å | 1.37Å | Aromatic |
C13 | N5 | sing | 1.40Å | 1.42Å | |
C1 | C2 | sing | 1.51Å | 1.48Å | |
N5 | C2 | sing | 1.36Å | 1.38Å | Aromatic |
N5 | C12 | sing | 1.38Å | 1.37Å | Aromatic |
C2 | N1 | doub | 1.30Å | 1.33Å | Aromatic |
C12 | N4 | doub | 1.32Å | 1.34Å | Aromatic |
C12 | C3 | sing | 1.41Å | 1.38Å | Aromatic |
N1 | C3 | sing | 1.36Å | 1.39Å | Aromatic |
N4 | C6 | sing | 1.33Å | 1.33Å | Aromatic |
C3 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
C8 | C7 | sing | 1.40Å | 1.38Å | Aromatic |
C9 | N2 | sing | 1.32Å | 1.33Å | Aromatic |
C6 | C7 | sing | 1.48Å | 1.47Å | |
C6 | C5 | doub | 1.40Å | 1.41Å | Aromatic |
C7 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
C4 | C5 | sing | 1.37Å | 1.37Å | Aromatic |
N2 | C10 | doub | 1.32Å | 1.34Å | Aromatic |
C11 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
C10 | N3 | sing | 1.39Å | 1.35Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C1 | H2 | sing | 1.09Å | 1.10Å | |
C1 | H3 | sing | 1.09Å | 1.10Å | |
C4 | H4 | sing | 1.08Å | 1.08Å | |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C8 | H6 | sing | 1.08Å | 1.08Å | |
C9 | H7 | sing | 1.08Å | 1.08Å | |
N3 | H8 | sing | 0.97Å | 1.00Å | |
N3 | H9 | sing | 0.97Å | 1.00Å | |
C11 | H10 | sing | 1.08Å | 1.08Å | |
C14 | H11 | sing | 1.08Å | 1.08Å | |
C15 | H12 | sing | 1.08Å | 1.08Å | |
C17 | H13 | sing | 1.09Å | 1.10Å | |
C17 | H14 | sing | 1.09Å | 1.10Å | |
C18 | H15 | sing | 1.09Å | 1.10Å | |
C18 | H16 | sing | 1.09Å | 1.10Å | |
C19 | H18 | sing | 1.09Å | 1.10Å | |
C19 | H19 | sing | 1.09Å | 1.10Å | |
C19 | H20 | sing | 1.09Å | 1.10Å | |
C20 | H21 | sing | 1.09Å | 1.10Å | |
C20 | H22 | sing | 1.09Å | 1.10Å | |
C21 | H23 | sing | 1.09Å | 1.10Å | |
C21 | H24 | sing | 1.09Å | 1.10Å | |
C23 | H25 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C19 | N7 | C20 | 111.0° | 111.0° |
C19 | N7 | C18 | 111.8° | 111.0° |
N7 | C19 | H18 | 109.5° | 109.4° |
N7 | C19 | H19 | 109.5° | 109.5° |
N7 | C19 | H20 | 109.5° | 109.5° |
C20 | N7 | C18 | 110.6° | 110.9° |
N7 | C20 | C21 | 110.1° | 109.4° |
N7 | C20 | H21 | 109.3° | 109.5° |
N7 | C20 | H22 | 109.3° | 109.5° |
N7 | C18 | C17 | 112.7° | 109.4° |
N7 | C18 | H15 | 108.6° | 109.5° |
N7 | C18 | H16 | 108.6° | 109.5° |
C20 | C21 | N6 | 113.8° | 109.3° |
C21 | C20 | H21 | 109.3° | 109.5° |
C21 | C20 | H22 | 109.3° | 109.4° |
C20 | C21 | H23 | 108.4° | 109.5° |
C20 | C21 | H24 | 108.4° | 109.5° |
C21 | N6 | C17 | 122.5° | 110.9° |
C21 | N6 | C16 | 118.9° | 111.0° |
N6 | C21 | H23 | 108.4° | 109.5° |
N6 | C21 | H24 | 108.4° | 109.5° |
C18 | C17 | N6 | 114.6° | 109.4° |
C18 | C17 | H13 | 108.2° | 109.4° |
C18 | C17 | H14 | 108.2° | 109.5° |
C17 | C18 | H15 | 108.7° | 109.5° |
C17 | C18 | H16 | 108.7° | 109.5° |
C17 | N6 | C16 | 118.5° | 111.0° |
N6 | C17 | H13 | 108.2° | 109.5° |
N6 | C17 | H14 | 108.2° | 109.5° |
N6 | C16 | C22 | 122.6° | 120.1° |
N6 | C16 | C15 | 121.1° | 120.0° |
F1 | C22 | C16 | 119.7° | 120.0° |
F1 | C22 | C23 | 117.5° | 120.1° |
C22 | C16 | C15 | 116.3° | 120.0° |
C16 | C22 | C23 | 122.9° | 120.0° |
C16 | C15 | C14 | 121.7° | 120.0° |
C16 | C15 | H12 | 119.1° | 120.0° |
C22 | C23 | C13 | 118.3° | 120.0° |
C22 | C23 | H25 | 120.8° | 120.0° |
C15 | C14 | C13 | 119.8° | 120.1° |
C15 | C14 | H11 | 120.1° | 119.9° |
C14 | C15 | H12 | 119.2° | 120.0° |
C23 | C13 | C14 | 120.9° | 120.0° |
C23 | C13 | N5 | 120.0° | 120.0° |
C13 | C23 | H25 | 120.9° | 120.0° |
C14 | C13 | N5 | 119.1° | 120.0° |
C13 | C14 | H11 | 120.1° | 120.0° |
C13 | N5 | C2 | 129.1° | 126.3° |
C13 | N5 | C12 | 124.9° | 126.3° |
C1 | C2 | N5 | 121.8° | 124.9° |
C1 | C2 | N1 | 125.2° | 124.9° |
C2 | C1 | H1 | 109.5° | 109.5° |
C2 | C1 | H2 | 109.5° | 109.5° |
C2 | C1 | H3 | 109.5° | 109.5° |
C2 | N5 | C12 | 106.0° | 107.4° |
N5 | C2 | N1 | 112.8° | 110.1° |
N5 | C12 | N4 | 126.8° | 133.8° |
N5 | C12 | C3 | 106.5° | 105.9° |
C2 | N1 | C3 | 104.1° | 109.6° |
N4 | C12 | C3 | 126.7° | 120.3° |
C12 | N4 | C6 | 115.1° | 121.4° |
C12 | C3 | N1 | 110.4° | 107.1° |
C12 | C3 | C4 | 117.6° | 119.2° |
N1 | C3 | C4 | 131.9° | 133.8° |
N4 | C6 | C7 | 115.6° | 119.4° |
N4 | C6 | C5 | 122.6° | 121.1° |
C3 | C4 | C5 | 117.2° | 118.4° |
C3 | C4 | H4 | 121.4° | 120.8° |
C9 | C8 | C7 | 118.5° | 119.2° |
C8 | C9 | N2 | 123.0° | 121.0° |
C9 | C8 | H6 | 120.7° | 120.4° |
C8 | C9 | H7 | 118.5° | 119.5° |
C8 | C7 | C6 | 120.8° | 120.9° |
C8 | C7 | C11 | 119.0° | 118.2° |
C7 | C8 | H6 | 120.8° | 120.4° |
C9 | N2 | C10 | 119.0° | 121.9° |
N2 | C9 | H7 | 118.5° | 119.5° |
C7 | C6 | C5 | 121.8° | 119.5° |
C6 | C7 | C11 | 120.2° | 120.9° |
C6 | C5 | C4 | 120.8° | 119.7° |
C6 | C5 | H5 | 119.6° | 120.1° |
C7 | C11 | C10 | 118.9° | 119.0° |
C7 | C11 | H10 | 120.6° | 120.5° |
C5 | C4 | H4 | 121.4° | 120.8° |
C4 | C5 | H5 | 119.6° | 120.2° |
N2 | C10 | C11 | 121.6° | 120.7° |
N2 | C10 | N3 | 117.3° | 119.7° |
C11 | C10 | N3 | 120.9° | 119.7° |
C10 | C11 | H10 | 120.6° | 120.5° |
C10 | N3 | H8 | 109.5° | 120.0° |
C10 | N3 | H9 | 109.5° | 120.0° |
H1 | C1 | H2 | 109.5° | 109.5° |
H1 | C1 | H3 | 109.4° | 109.5° |
H2 | C1 | H3 | 109.5° | 109.5° |
H8 | N3 | H9 | 109.4° | 120.0° |
H13 | C17 | H14 | 109.5° | 109.5° |
H15 | C18 | H16 | 109.5° | 109.5° |
H18 | C19 | H19 | 109.5° | 109.5° |
H18 | C19 | H20 | 109.4° | 109.4° |
H19 | C19 | H20 | 109.5° | 109.5° |
H21 | C20 | H22 | 109.5° | 109.5° |
H23 | C21 | H24 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C19 | N7 | C20 | C18 | 124.7° | 123.9° |
C19 | N7 | C20 | C21 | 168.0° | 64.6° |
C19 | N7 | C18 | C17 | 175.9° | 64.6° |
C19 | N7 | C18 | H15 | 55.4° | 55.4° |
C19 | N7 | C18 | H16 | 63.6° | 175.5° |
N7 | C19 | H18 | H19 | 120.0° | 120.0° |
N7 | C19 | H18 | H20 | 120.0° | 120.0° |
N7 | C19 | H19 | H20 | 120.0° | 120.0° |
C19 | N7 | C20 | H21 | 71.9° | 55.4° |
C19 | N7 | C20 | H22 | 47.9° | 175.5° |
N7 | C20 | C21 | H21 | 120.1° | 120.0° |
N7 | C20 | C21 | H22 | 120.1° | 120.0° |
N7 | C20 | C21 | N6 | 43.4° | 58.4° |
C20 | N7 | C18 | C17 | 59.8° | 59.3° |
C20 | N7 | C18 | H15 | 179.7° | 179.3° |
C20 | N7 | C18 | H16 | 60.7° | 60.6° |
C20 | N7 | C19 | H18 | 180.0° | 60.0° |
C20 | N7 | C19 | H19 | 60.0° | 180.0° |
C20 | N7 | C19 | H20 | 60.0° | 60.0° |
N7 | C20 | H21 | H22 | 119.7° | 120.1° |
N7 | C20 | C21 | H23 | 164.1° | 178.4° |
N7 | C20 | C21 | H24 | 77.2° | 61.6° |
C18 | N7 | C20 | C21 | 67.3° | 59.3° |
N7 | C18 | C17 | H15 | 120.5° | 120.0° |
N7 | C18 | C17 | H16 | 120.5° | 119.9° |
N7 | C18 | C17 | N6 | 29.1° | 58.3° |
N7 | C18 | C17 | H13 | 91.6° | 61.6° |
N7 | C18 | C17 | H14 | 149.9° | 178.4° |
N7 | C18 | H15 | H16 | 118.5° | 120.1° |
C18 | N7 | C19 | H18 | 56.0° | 63.8° |
C18 | N7 | C19 | H19 | 176.0° | 56.2° |
C18 | N7 | C19 | H20 | 64.0° | 176.2° |
C18 | N7 | C20 | H21 | 52.8° | 179.3° |
C18 | N7 | C20 | H22 | 172.6° | 60.6° |
C20 | C21 | N6 | H23 | 120.6° | 120.0° |
C20 | C21 | N6 | H24 | 120.6° | 119.9° |
C20 | C21 | N6 | C17 | 15.2° | 59.3° |
C20 | C21 | N6 | C16 | 161.5° | 176.8° |
C21 | C20 | H21 | H22 | 119.7° | 120.0° |
C20 | C21 | H23 | H24 | 118.0° | 120.0° |
C21 | N6 | C17 | C18 | 8.0° | 59.3° |
C21 | N6 | C17 | C16 | 176.8° | 123.9° |
C21 | N6 | C16 | C22 | 135.4° | 116.2° |
C21 | N6 | C16 | C15 | 46.3° | 63.6° |
C21 | N6 | C17 | H13 | 112.8° | 60.6° |
C21 | N6 | C17 | H14 | 128.7° | 179.3° |
N6 | C21 | C20 | H21 | 76.7° | 178.4° |
N6 | C21 | C20 | H22 | 163.5° | 61.6° |
N6 | C21 | H23 | H24 | 118.0° | 120.1° |
C18 | C17 | N6 | H13 | 120.8° | 119.9° |
C18 | C17 | N6 | H14 | 120.7° | 120.1° |
C18 | C17 | N6 | C16 | 168.8° | 176.8° |
C18 | C17 | H13 | H14 | 117.7° | 120.1° |
C17 | C18 | H15 | H16 | 118.6° | 120.0° |
C17 | N6 | C16 | C22 | 47.7° | 120.0° |
C17 | N6 | C16 | C15 | 130.6° | 60.3° |
N6 | C17 | H13 | H14 | 117.7° | 120.1° |
N6 | C17 | C18 | H15 | 149.6° | 178.3° |
N6 | C17 | C18 | H16 | 91.4° | 61.6° |
C17 | N6 | C21 | H23 | 135.9° | 179.3° |
C17 | N6 | C21 | H24 | 105.4° | 60.6° |
N6 | C16 | C22 | F1 | 2.5° | 0.3° |
N6 | C16 | C22 | C15 | 178.4° | 179.7° |
N6 | C16 | C22 | C23 | 176.8° | 180.0° |
N6 | C16 | C15 | C14 | 174.1° | 179.7° |
N6 | C16 | C15 | H12 | 5.9° | 0.2° |
C16 | N6 | C17 | H13 | 70.4° | 63.3° |
C16 | N6 | C17 | H14 | 48.1° | 56.8° |
C16 | N6 | C21 | H23 | 40.9° | 56.8° |
C16 | N6 | C21 | H24 | 77.8° | 63.3° |
F1 | C22 | C16 | C23 | 179.3° | 179.7° |
F1 | C22 | C16 | C15 | 179.1° | 180.0° |
F1 | C22 | C23 | C13 | 178.4° | 179.8° |
F1 | C22 | C23 | H25 | 1.6° | 0.3° |
C22 | C16 | C15 | C14 | 4.4° | 0.0° |
C16 | C22 | C23 | C13 | 0.9° | 0.5° |
C22 | C16 | C15 | H12 | 175.6° | 180.0° |
C16 | C22 | C23 | H25 | 179.1° | 180.0° |
C15 | C16 | C22 | C23 | 1.6° | 0.3° |
C16 | C15 | C14 | H12 | 180.0° | 179.9° |
C16 | C15 | C14 | C13 | 4.5° | 0.0° |
C16 | C15 | C14 | H11 | 175.5° | 180.0° |
C22 | C23 | C13 | H25 | 180.0° | 179.5° |
C22 | C23 | C13 | C14 | 0.9° | 0.5° |
C22 | C23 | C13 | N5 | 179.2° | 179.7° |
C15 | C14 | C13 | C23 | 1.7° | 0.2° |
C15 | C14 | C13 | H11 | 180.0° | 180.0° |
C15 | C14 | C13 | N5 | 176.6° | 180.0° |
C23 | C13 | C14 | N5 | 178.3° | 179.8° |
C23 | C13 | N5 | C2 | 121.1° | 115.2° |
C23 | C13 | N5 | C12 | 57.8° | 65.0° |
C23 | C13 | C14 | H11 | 178.3° | 179.8° |
C14 | C13 | N5 | C2 | 57.3° | 65.0° |
C14 | C13 | N5 | C12 | 123.8° | 114.8° |
C13 | C14 | C15 | H12 | 175.5° | 180.0° |
C14 | C13 | C23 | H25 | 179.1° | 180.0° |
C13 | N5 | C2 | C1 | 4.0° | 0.0° |
C13 | N5 | C2 | C12 | 179.1° | 179.8° |
C13 | N5 | C2 | N1 | 178.2° | 179.8° |
C13 | N5 | C12 | N4 | 0.2° | 0.1° |
C13 | N5 | C12 | C3 | 179.4° | 179.8° |
N5 | C13 | C14 | H11 | 3.4° | 0.0° |
N5 | C13 | C23 | H25 | 0.8° | 0.2° |
C1 | C2 | N5 | N1 | 174.2° | 179.8° |
C1 | C2 | N5 | C12 | 176.9° | 179.8° |
C1 | C2 | N1 | C3 | 177.9° | 180.0° |
C2 | C1 | H1 | H2 | 120.0° | 120.0° |
C2 | C1 | H1 | H3 | 120.0° | 120.0° |
C2 | C1 | H2 | H3 | 120.0° | 120.0° |
C2 | N5 | C12 | N4 | 178.9° | 179.9° |
C2 | N5 | C12 | C3 | 0.2° | 0.4° |
N5 | C2 | N1 | C3 | 3.9° | 0.2° |
N5 | C2 | C1 | H1 | 173.5° | 90.3° |
N5 | C2 | C1 | H2 | 53.5° | 29.7° |
N5 | C2 | C1 | H3 | 66.6° | 149.7° |
C12 | N5 | C2 | N1 | 2.7° | 0.4° |
N5 | C12 | N4 | C3 | 178.9° | 179.6° |
N5 | C12 | C3 | N1 | 2.2° | 0.3° |
N5 | C12 | N4 | C6 | 179.7° | 179.7° |
N5 | C12 | C3 | C4 | 179.4° | 179.7° |
C2 | N1 | C3 | C12 | 3.7° | 0.0° |
C2 | N1 | C3 | C4 | 179.6° | 180.0° |
N1 | C2 | C1 | H1 | 0.0° | 90.0° |
N1 | C2 | C1 | H2 | 120.0° | 150.0° |
N1 | C2 | C1 | H3 | 120.0° | 30.0° |
N4 | C12 | C3 | N1 | 178.7° | 180.0° |
N4 | C12 | C3 | C4 | 1.5° | 0.0° |
C12 | N4 | C6 | C7 | 177.4° | 180.0° |
C12 | N4 | C6 | C5 | 0.1° | 0.1° |
C12 | C3 | N1 | C4 | 176.7° | 180.0° |
C3 | C12 | N4 | C6 | 0.8° | 0.1° |
C12 | C3 | C4 | C5 | 1.5° | 0.0° |
C12 | C3 | C4 | H4 | 178.5° | 180.0° |
N1 | C3 | C4 | C5 | 178.0° | 180.0° |
N1 | C3 | C4 | H4 | 2.0° | 0.0° |
N4 | C6 | C7 | C8 | 12.0° | 179.7° |
N4 | C6 | C7 | C5 | 177.6° | 179.9° |
N4 | C6 | C7 | C11 | 167.4° | 0.1° |
N4 | C6 | C5 | C4 | 0.2° | 0.0° |
N4 | C6 | C5 | H5 | 179.7° | 180.0° |
C3 | C4 | C5 | C6 | 0.9° | 0.0° |
C3 | C4 | C5 | H4 | 180.0° | 180.0° |
C3 | C4 | C5 | H5 | 179.1° | 180.0° |
C9 | C8 | C7 | H6 | 180.0° | 180.0° |
C8 | C9 | N2 | H7 | 180.0° | 180.0° |
C9 | C8 | C7 | C6 | 177.2° | 180.0° |
C9 | C8 | C7 | C11 | 2.2° | 0.3° |
C8 | C9 | N2 | C10 | 0.0° | 0.0° |
C7 | C8 | C9 | N2 | 1.9° | 0.0° |
C8 | C7 | C6 | C11 | 179.4° | 179.8° |
C8 | C7 | C6 | C5 | 170.4° | 0.2° |
C8 | C7 | C11 | C10 | 0.7° | 0.6° |
C7 | C8 | C9 | H7 | 178.1° | 180.0° |
C8 | C7 | C11 | H10 | 179.3° | 179.7° |
C9 | N2 | C10 | C11 | 1.6° | 0.4° |
C9 | N2 | C10 | N3 | 176.5° | 180.0° |
N2 | C9 | C8 | H6 | 178.1° | 180.0° |
C7 | C6 | C5 | C4 | 177.2° | 179.9° |
C6 | C7 | C11 | C10 | 178.7° | 179.7° |
C7 | C6 | C5 | H5 | 2.8° | 0.1° |
C6 | C7 | C8 | H6 | 2.8° | 0.0° |
C6 | C7 | C11 | H10 | 1.3° | 0.0° |
C5 | C6 | C7 | C11 | 10.2° | 180.0° |
C6 | C5 | C4 | H5 | 180.0° | 180.0° |
C6 | C5 | C4 | H4 | 179.1° | 180.0° |
C7 | C11 | C10 | N2 | 1.2° | 0.6° |
C7 | C11 | C10 | H10 | 180.0° | 179.7° |
C7 | C11 | C10 | N3 | 176.0° | 179.7° |
C11 | C7 | C8 | H6 | 177.8° | 179.8° |
N2 | C10 | C11 | N3 | 174.8° | 179.7° |
C10 | N2 | C9 | H7 | 180.0° | 179.9° |
N2 | C10 | N3 | H8 | 0.0° | 0.0° |
N2 | C10 | N3 | H9 | 120.0° | 179.9° |
N2 | C10 | C11 | H10 | 178.8° | 179.7° |
C11 | C10 | N3 | H8 | 175.0° | 179.7° |
C11 | C10 | N3 | H9 | 55.0° | 0.3° |
C10 | N3 | H8 | H9 | 120.0° | 180.0° |
N3 | C10 | C11 | H10 | 4.0° | 0.0° |
H1 | C1 | H2 | H3 | 120.0° | 120.0° |
H4 | C4 | C5 | H5 | 0.9° | 0.0° |
H6 | C8 | C9 | H7 | 1.9° | 0.0° |
H11 | C14 | C15 | H12 | 4.5° | 0.0° |
H13 | C17 | C18 | H15 | 28.8° | 58.4° |
H13 | C17 | C18 | H16 | 147.9° | 178.5° |
H14 | C17 | C18 | H15 | 89.7° | 61.6° |
H14 | C17 | C18 | H16 | 29.4° | 58.4° |
H18 | C19 | H19 | H20 | 120.0° | 120.0° |
H21 | C20 | C21 | H23 | 43.9° | 61.6° |
H21 | C20 | C21 | H24 | 162.7° | 58.5° |
H22 | C20 | C21 | H23 | 75.8° | 58.4° |
H22 | C20 | C21 | H24 | 42.9° | 178.5° |