AGY
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O1 | C10 | doub | 1.22Å | 1.24Å | |
C10 | N2 | sing | 1.35Å | 1.36Å | |
C10 | N1 | sing | 1.35Å | 1.37Å | |
C9 | C6 | doub | 1.36Å | 1.46Å | Aromatic |
C9 | C5 | sing | 1.39Å | 1.46Å | Aromatic |
C6 | C3 | sing | 1.41Å | 1.44Å | Aromatic |
C5 | C2 | doub | 1.38Å | 1.46Å | Aromatic |
N2 | N3 | sing | 1.40Å | 1.44Å | |
C3 | C7 | doub | 1.41Å | 1.43Å | Aromatic |
C3 | C1 | sing | 1.42Å | 1.49Å | Aromatic |
C7 | C11 | sing | 1.36Å | 1.45Å | Aromatic |
C2 | C1 | sing | 1.41Å | 1.46Å | Aromatic |
C2 | N1 | sing | 1.40Å | 1.39Å | |
C1 | C4 | doub | 1.40Å | 1.45Å | Aromatic |
C11 | C8 | doub | 1.39Å | 1.45Å | Aromatic |
C4 | C8 | sing | 1.36Å | 1.44Å | Aromatic |
N3 | C12 | sing | 1.35Å | 1.36Å | |
O2 | C12 | doub | 1.22Å | 1.25Å | |
C12 | C13 | sing | 1.48Å | 1.46Å | |
C13 | C14 | doub | 1.40Å | 1.41Å | Aromatic |
C13 | C15 | sing | 1.40Å | 1.43Å | Aromatic |
C14 | C16 | sing | 1.38Å | 1.43Å | Aromatic |
O4 | N4 | sing | 1.22Å | 1.39Å | |
C15 | C17 | doub | 1.38Å | 1.44Å | Aromatic |
C16 | N4 | sing | 1.48Å | 1.32Å | |
C16 | C18 | doub | 1.38Å | 1.48Å | Aromatic |
N4 | O3 | doub | 1.22Å | 1.30Å | |
C17 | C18 | sing | 1.38Å | 1.47Å | Aromatic |
C18 | C19 | sing | 1.51Å | 1.55Å | |
C19 | C21 | sing | 1.53Å | 1.58Å | |
C19 | C22 | sing | 1.53Å | 1.54Å | |
C19 | C20 | sing | 1.53Å | 1.55Å | |
N1 | HN1 | sing | 0.97Å | 1.00Å | |
N2 | HN2 | sing | 0.97Å | 1.00Å | |
N3 | HN3 | sing | 0.97Å | 1.00Å | |
C4 | H4 | sing | 1.08Å | 1.08Å | |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C6 | H6 | sing | 1.08Å | 1.08Å | |
C7 | H7 | sing | 1.08Å | 1.08Å | |
C8 | H8 | sing | 1.08Å | 1.08Å | |
C9 | H9 | sing | 1.08Å | 1.08Å | |
C11 | H11 | sing | 1.08Å | 1.08Å | |
C14 | H14 | sing | 1.08Å | 1.08Å | |
C15 | H15 | sing | 1.08Å | 1.08Å | |
C17 | H17 | sing | 1.08Å | 1.08Å | |
C20 | H120 | sing | 1.09Å | 1.10Å | |
C20 | H220 | sing | 1.09Å | 1.10Å | |
C20 | H320 | sing | 1.09Å | 1.10Å | |
C21 | H121 | sing | 1.09Å | 1.10Å | |
C21 | H221 | sing | 1.09Å | 1.10Å | |
C21 | H321 | sing | 1.09Å | 1.10Å | |
C22 | H122 | sing | 1.09Å | 1.10Å | |
C22 | H222 | sing | 1.09Å | 1.10Å | |
C22 | H322 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | C10 | N2 | 117.5° | 120.0° |
O1 | C10 | N1 | 121.6° | 120.0° |
N2 | C10 | N1 | 120.9° | 120.0° |
C10 | N2 | N3 | 123.4° | 120.0° |
C10 | N2 | HN2 | 118.3° | 120.0° |
C10 | N1 | C2 | 130.3° | 120.0° |
C10 | N1 | HN1 | 114.8° | 120.0° |
C6 | C9 | C5 | 120.3° | 121.1° |
C9 | C6 | C3 | 119.1° | 119.9° |
C9 | C6 | H6 | 120.4° | 120.0° |
C6 | C9 | H9 | 119.9° | 119.4° |
C9 | C5 | C2 | 121.7° | 120.8° |
C9 | C5 | H5 | 119.1° | 119.7° |
C5 | C9 | H9 | 119.9° | 119.5° |
C6 | C3 | C7 | 119.5° | 121.2° |
C6 | C3 | C1 | 120.6° | 119.5° |
C3 | C6 | H6 | 120.4° | 120.0° |
C5 | C2 | C1 | 118.2° | 119.4° |
C5 | C2 | N1 | 117.4° | 120.3° |
C2 | C5 | H5 | 119.2° | 119.6° |
N2 | N3 | C12 | 115.4° | 120.0° |
N3 | N2 | HN2 | 118.3° | 120.0° |
N2 | N3 | HN3 | 122.3° | 119.9° |
C7 | C3 | C1 | 119.9° | 119.3° |
C3 | C7 | C11 | 120.3° | 119.6° |
C3 | C7 | H7 | 119.8° | 120.2° |
C3 | C1 | C2 | 120.1° | 119.3° |
C3 | C1 | C4 | 118.9° | 119.4° |
C7 | C11 | C8 | 120.3° | 121.0° |
C11 | C7 | H7 | 119.8° | 120.2° |
C7 | C11 | H11 | 119.9° | 119.5° |
C1 | C2 | N1 | 124.5° | 120.3° |
C2 | C1 | C4 | 121.0° | 121.3° |
C2 | N1 | HN1 | 114.8° | 120.0° |
C1 | C4 | C8 | 120.5° | 119.7° |
C1 | C4 | H4 | 119.8° | 120.1° |
C11 | C8 | C4 | 120.2° | 120.9° |
C11 | C8 | H8 | 119.9° | 119.5° |
C8 | C11 | H11 | 119.9° | 119.5° |
C8 | C4 | H4 | 119.8° | 120.1° |
C4 | C8 | H8 | 119.9° | 119.5° |
N3 | C12 | O2 | 119.0° | 120.0° |
N3 | C12 | C13 | 120.5° | 120.0° |
C12 | N3 | HN3 | 122.3° | 120.0° |
O2 | C12 | C13 | 120.5° | 120.0° |
C12 | C13 | C14 | 119.5° | 120.1° |
C12 | C13 | C15 | 121.0° | 120.1° |
C14 | C13 | C15 | 119.5° | 119.8° |
C13 | C14 | C16 | 121.8° | 119.8° |
C13 | C14 | H14 | 119.1° | 120.1° |
C13 | C15 | C17 | 120.7° | 119.8° |
C13 | C15 | H15 | 119.6° | 120.1° |
C14 | C16 | N4 | 117.8° | 119.9° |
C14 | C16 | C18 | 120.8° | 120.1° |
C16 | C14 | H14 | 119.1° | 120.1° |
O4 | N4 | C16 | 120.2° | 120.0° |
O4 | N4 | O3 | 120.5° | 120.0° |
C15 | C17 | C18 | 120.9° | 120.2° |
C17 | C15 | H15 | 119.6° | 120.1° |
C15 | C17 | H17 | 119.6° | 119.9° |
N4 | C16 | C18 | 121.4° | 119.9° |
C16 | N4 | O3 | 119.3° | 120.0° |
C16 | C18 | C17 | 116.3° | 120.3° |
C16 | C18 | C19 | 125.0° | 119.8° |
C17 | C18 | C19 | 118.7° | 119.9° |
C18 | C17 | H17 | 119.5° | 120.0° |
C18 | C19 | C21 | 120.8° | 109.4° |
C18 | C19 | C22 | 106.7° | 109.5° |
C18 | C19 | C20 | 113.9° | 109.5° |
C21 | C19 | C22 | 104.9° | 109.5° |
C21 | C19 | C20 | 97.4° | 109.5° |
C19 | C21 | H121 | 109.5° | 109.5° |
C19 | C21 | H221 | 109.5° | 109.4° |
C19 | C21 | H321 | 109.4° | 109.5° |
C22 | C19 | C20 | 112.9° | 109.5° |
C19 | C22 | H122 | 109.5° | 109.5° |
C19 | C22 | H222 | 109.4° | 109.5° |
C19 | C22 | H322 | 109.4° | 109.5° |
C19 | C20 | H120 | 109.5° | 109.5° |
C19 | C20 | H220 | 109.4° | 109.4° |
C19 | C20 | H320 | 109.4° | 109.5° |
H120 | C20 | H220 | 109.5° | 109.5° |
H120 | C20 | H320 | 109.5° | 109.5° |
H220 | C20 | H320 | 109.5° | 109.4° |
H121 | C21 | H221 | 109.5° | 109.5° |
H121 | C21 | H321 | 109.5° | 109.5° |
H221 | C21 | H321 | 109.5° | 109.5° |
H122 | C22 | H222 | 109.5° | 109.5° |
H122 | C22 | H322 | 109.5° | 109.4° |
H222 | C22 | H322 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C10 | N2 | N1 | 179.9° | 179.9° |
O1 | C10 | N2 | N3 | 179.9° | 180.0° |
O1 | C10 | N1 | C2 | 0.4° | 4.1° |
O1 | C10 | N1 | HN1 | 179.6° | 175.8° |
O1 | C10 | N2 | HN2 | 0.1° | 0.0° |
C10 | N2 | N3 | HN2 | 180.0° | 180.0° |
N2 | C10 | N1 | C2 | 179.7° | 175.8° |
C10 | N2 | N3 | C12 | 91.2° | 180.0° |
N2 | C10 | N1 | HN1 | 0.3° | 4.2° |
C10 | N2 | N3 | HN3 | 88.8° | 0.0° |
C10 | N1 | C2 | C5 | 106.5° | 33.5° |
N1 | C10 | N2 | N3 | 0.2° | 0.0° |
C10 | N1 | C2 | C1 | 73.6° | 146.5° |
C10 | N1 | C2 | HN1 | 180.0° | 179.9° |
N1 | C10 | N2 | HN2 | 179.8° | 179.9° |
C6 | C9 | C5 | H9 | 180.0° | 179.7° |
C9 | C6 | C3 | H6 | 180.0° | 180.0° |
C6 | C9 | C5 | C2 | 0.0° | 0.3° |
C9 | C6 | C3 | C7 | 180.0° | 180.0° |
C9 | C6 | C3 | C1 | 0.0° | 0.0° |
C6 | C9 | C5 | H5 | 180.0° | 179.7° |
C5 | C9 | C6 | C3 | 0.0° | 0.3° |
C9 | C5 | C2 | H5 | 180.0° | 180.0° |
C9 | C5 | C2 | C1 | 0.1° | 0.0° |
C9 | C5 | C2 | N1 | 180.0° | 180.0° |
C5 | C9 | C6 | H6 | 180.0° | 179.7° |
C6 | C3 | C7 | C1 | 179.9° | 180.0° |
C6 | C3 | C7 | C11 | 179.9° | 180.0° |
C6 | C3 | C1 | C2 | 0.1° | 0.3° |
C6 | C3 | C1 | C4 | 179.9° | 180.0° |
C6 | C3 | C7 | H7 | 0.1° | 0.0° |
C3 | C6 | C9 | H9 | 180.0° | 180.0° |
C5 | C2 | C1 | C3 | 0.1° | 0.2° |
C5 | C2 | C1 | N1 | 180.0° | 180.0° |
C5 | C2 | C1 | C4 | 179.9° | 180.0° |
C5 | C2 | N1 | HN1 | 73.5° | 146.5° |
C2 | C5 | C9 | H9 | 180.0° | 180.0° |
N2 | N3 | C12 | HN3 | 180.0° | 180.0° |
N2 | N3 | C12 | O2 | 0.2° | 0.0° |
N2 | N3 | C12 | C13 | 179.9° | 180.0° |
C3 | C7 | C11 | H7 | 180.0° | 180.0° |
C7 | C3 | C1 | C2 | 180.0° | 179.7° |
C7 | C3 | C1 | C4 | 0.0° | 0.0° |
C3 | C7 | C11 | C8 | 0.0° | 0.3° |
C7 | C3 | C6 | H6 | 0.0° | 0.0° |
C3 | C7 | C11 | H11 | 179.9° | 180.0° |
C1 | C3 | C7 | C11 | 0.0° | 0.0° |
C3 | C1 | C2 | C4 | 180.0° | 179.8° |
C3 | C1 | C2 | N1 | 180.0° | 179.8° |
C3 | C1 | C4 | C8 | 0.0° | 0.2° |
C3 | C1 | C4 | H4 | 180.0° | 179.7° |
C1 | C3 | C6 | H6 | 180.0° | 180.0° |
C1 | C3 | C7 | H7 | 179.9° | 180.0° |
C7 | C11 | C8 | H11 | 180.0° | 179.7° |
C7 | C11 | C8 | C4 | 0.0° | 0.6° |
C7 | C11 | C8 | H8 | 180.0° | 180.0° |
C2 | C1 | C4 | C8 | 180.0° | 180.0° |
C1 | C2 | N1 | HN1 | 106.4° | 33.5° |
C2 | C1 | C4 | H4 | 0.0° | 0.1° |
C1 | C2 | C5 | H5 | 180.0° | 180.0° |
N1 | C2 | C1 | C4 | 0.1° | 0.0° |
N1 | C2 | C5 | H5 | 0.0° | 0.0° |
C1 | C4 | C8 | C11 | 0.0° | 0.6° |
C1 | C4 | C8 | H4 | 180.0° | 180.0° |
C1 | C4 | C8 | H8 | 180.0° | 180.0° |
C11 | C8 | C4 | H8 | 180.0° | 179.4° |
C11 | C8 | C4 | H4 | 180.0° | 179.4° |
C8 | C11 | C7 | H7 | 179.9° | 179.7° |
C4 | C8 | C11 | H11 | 180.0° | 179.7° |
N3 | C12 | O2 | C13 | 179.7° | 180.0° |
N3 | C12 | C13 | C14 | 35.8° | 180.0° |
N3 | C12 | C13 | C15 | 144.3° | 0.3° |
C12 | N3 | N2 | HN2 | 88.8° | 0.0° |
O2 | C12 | C13 | C14 | 143.9° | 0.0° |
O2 | C12 | C13 | C15 | 36.0° | 179.7° |
O2 | C12 | N3 | HN3 | 179.8° | 180.0° |
C12 | C13 | C14 | C15 | 179.9° | 179.7° |
C12 | C13 | C14 | C16 | 179.7° | 180.0° |
C12 | C13 | C15 | C17 | 179.8° | 180.0° |
C13 | C12 | N3 | HN3 | 0.1° | 0.0° |
C12 | C13 | C14 | H14 | 0.3° | 0.0° |
C12 | C13 | C15 | H15 | 0.2° | 0.0° |
C13 | C14 | C16 | H14 | 180.0° | 180.0° |
C14 | C13 | C15 | C17 | 0.1° | 0.3° |
C13 | C14 | C16 | N4 | 177.8° | 180.0° |
C13 | C14 | C16 | C18 | 0.3° | 0.1° |
C14 | C13 | C15 | H15 | 179.9° | 179.7° |
C15 | C13 | C14 | C16 | 0.2° | 0.3° |
C13 | C15 | C17 | H15 | 180.0° | 180.0° |
C13 | C15 | C17 | C18 | 0.1° | 0.1° |
C15 | C13 | C14 | H14 | 179.8° | 179.8° |
C13 | C15 | C17 | H17 | 179.9° | 180.0° |
C14 | C16 | N4 | O4 | 73.3° | 175.3° |
C14 | C16 | N4 | C18 | 178.1° | 179.9° |
C14 | C16 | N4 | O3 | 106.3° | 4.7° |
C14 | C16 | C18 | C17 | 0.3° | 0.4° |
C14 | C16 | C18 | C19 | 180.0° | 180.0° |
O4 | N4 | C16 | O3 | 179.6° | 180.0° |
O4 | N4 | C16 | C18 | 108.6° | 4.6° |
C15 | C17 | C18 | C16 | 0.2° | 0.4° |
C15 | C17 | C18 | H17 | 180.0° | 179.9° |
C15 | C17 | C18 | C19 | 179.9° | 180.0° |
N4 | C16 | C18 | C17 | 177.7° | 179.7° |
N4 | C16 | C18 | C19 | 1.9° | 0.1° |
N4 | C16 | C14 | H14 | 2.2° | 0.0° |
C18 | C16 | N4 | O3 | 71.8° | 175.4° |
C16 | C18 | C17 | C19 | 179.7° | 179.7° |
C16 | C18 | C19 | C21 | 21.9° | 174.2° |
C16 | C18 | C19 | C22 | 97.5° | 65.9° |
C16 | C18 | C19 | C20 | 137.3° | 54.2° |
C18 | C16 | C14 | H14 | 179.7° | 179.9° |
C16 | C18 | C17 | H17 | 179.8° | 179.7° |
C17 | C18 | C19 | C21 | 158.5° | 5.5° |
C17 | C18 | C19 | C22 | 82.2° | 114.5° |
C17 | C18 | C19 | C20 | 43.1° | 125.5° |
C18 | C17 | C15 | H15 | 179.9° | 179.9° |
C18 | C19 | C21 | C22 | 120.2° | 120.0° |
C18 | C19 | C21 | C20 | 123.6° | 120.0° |
C18 | C19 | C22 | C20 | 125.9° | 120.0° |
C19 | C18 | C17 | H17 | 0.2° | 0.1° |
C18 | C19 | C20 | H120 | 180.0° | 93.1° |
C18 | C19 | C20 | H220 | 60.0° | 147.0° |
C18 | C19 | C20 | H320 | 60.0° | 27.0° |
C18 | C19 | C21 | H121 | 180.0° | 60.0° |
C18 | C19 | C21 | H221 | 60.0° | 180.0° |
C18 | C19 | C21 | H321 | 60.0° | 60.0° |
C18 | C19 | C22 | H122 | 180.0° | 40.2° |
C18 | C19 | C22 | H222 | 60.0° | 160.3° |
C18 | C19 | C22 | H322 | 60.0° | 79.7° |
C21 | C19 | C22 | C20 | 104.9° | 120.0° |
C21 | C19 | C20 | H120 | 51.5° | 26.9° |
C21 | C19 | C20 | H220 | 171.5° | 93.1° |
C21 | C19 | C20 | H320 | 68.5° | 147.0° |
C19 | C21 | H121 | H221 | 120.0° | 120.0° |
C19 | C21 | H121 | H321 | 120.0° | 120.0° |
C19 | C21 | H221 | H321 | 120.0° | 120.0° |
C21 | C19 | C22 | H122 | 50.8° | 160.2° |
C21 | C19 | C22 | H222 | 69.2° | 79.8° |
C21 | C19 | C22 | H322 | 170.7° | 40.2° |
C22 | C19 | C20 | H120 | 58.1° | 146.9° |
C22 | C19 | C20 | H220 | 61.9° | 27.0° |
C22 | C19 | C20 | H320 | 178.1° | 93.0° |
C22 | C19 | C21 | H121 | 59.7° | 60.0° |
C22 | C19 | C21 | H221 | 179.7° | 60.0° |
C22 | C19 | C21 | H321 | 60.2° | 180.0° |
C19 | C22 | H122 | H222 | 120.0° | 120.0° |
C19 | C22 | H122 | H322 | 120.0° | 120.0° |
C19 | C22 | H222 | H322 | 120.0° | 120.0° |
C19 | C20 | H120 | H220 | 120.0° | 119.9° |
C19 | C20 | H120 | H320 | 120.0° | 120.1° |
C19 | C20 | H220 | H320 | 120.0° | 120.0° |
C20 | C19 | C21 | H121 | 56.4° | 180.0° |
C20 | C19 | C21 | H221 | 63.6° | 60.0° |
C20 | C19 | C21 | H321 | 176.4° | 59.9° |
C20 | C19 | C22 | H122 | 54.1° | 79.8° |
C20 | C19 | C22 | H222 | 174.1° | 40.3° |
C20 | C19 | C22 | H322 | 65.9° | 160.3° |
HN2 | N2 | N3 | HN3 | 91.2° | 179.9° |
H4 | C4 | C8 | H8 | 0.0° | 0.0° |
H5 | C5 | C9 | H9 | 0.0° | 0.0° |
H6 | C6 | C9 | H9 | 0.0° | 0.0° |
H7 | C7 | C11 | H11 | 0.1° | 0.0° |
H8 | C8 | C11 | H11 | 0.0° | 0.3° |
H15 | C15 | C17 | H17 | 0.1° | 0.0° |
H120 | C20 | H220 | H320 | 120.0° | 120.1° |
H121 | C21 | H221 | H321 | 120.0° | 120.0° |
H122 | C22 | H222 | H322 | 120.0° | 119.9° |