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° |
