1FG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C15 | doub | 1.22Å | 1.38Å | |
| N3 | C15 | sing | 1.35Å | 1.38Å | |
| N3 | C14 | doub | 1.30Å | 1.34Å | |
| C15 | C16 | sing | 1.47Å | 1.44Å | |
| C5 | C6 | sing | 1.53Å | 1.50Å | |
| C5 | C4 | sing | 1.53Å | 1.49Å | |
| C6 | C7 | sing | 1.51Å | 1.54Å | |
| C4 | N2 | sing | 1.47Å | 1.42Å | |
| C13 | C14 | sing | 1.51Å | 1.54Å | |
| C13 | N1 | sing | 1.47Å | 1.47Å | |
| C14 | N4 | sing | 1.34Å | 1.35Å | |
| C16 | C17 | doub | 1.39Å | 1.42Å | Aromatic |
| C16 | C21 | sing | 1.41Å | 1.37Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.41Å | Aromatic |
| C7 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| N2 | C12 | sing | 1.40Å | 1.46Å | |
| N2 | C3 | sing | 1.35Å | 1.48Å | |
| N4 | C21 | sing | 1.38Å | 1.41Å | |
| N1 | C1 | sing | 1.47Å | 1.45Å | |
| N1 | C2 | sing | 1.47Å | 1.48Å | |
| C21 | C20 | doub | 1.39Å | 1.42Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.42Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.51Å | 1.52Å | |
| C9 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | O1 | doub | 1.21Å | 1.22Å | |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | H1 | sing | 1.08Å | 1.08Å | |
| C19 | H2 | sing | 1.08Å | 1.08Å | |
| C18 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| N4 | H5 | sing | 0.97Å | 1.00Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C10 | H15 | sing | 1.08Å | 1.08Å | |
| C9 | H16 | sing | 1.08Å | 1.08Å | |
| C8 | H17 | sing | 1.08Å | 1.08Å | |
| C6 | H18 | sing | 1.09Å | 1.10Å | |
| C6 | H19 | sing | 1.09Å | 1.10Å | |
| C5 | H20 | sing | 1.09Å | 1.10Å | |
| C5 | H21 | sing | 1.09Å | 1.10Å | |
| C4 | H22 | sing | 1.09Å | 1.10Å | |
| C4 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C15 | N3 | 120.9° | 121.0° |
| O2 | C15 | C16 | 119.4° | 121.0° |
| C15 | N3 | C14 | 120.9° | 121.7° |
| N3 | C15 | C16 | 119.7° | 118.0° |
| N3 | C14 | C13 | 120.8° | 118.3° |
| N3 | C14 | N4 | 120.7° | 123.5° |
| C15 | C16 | C17 | 121.8° | 122.1° |
| C15 | C16 | C21 | 117.8° | 117.9° |
| C6 | C5 | C4 | 114.5° | 109.0° |
| C5 | C6 | C7 | 115.1° | 110.5° |
| C5 | C6 | H18 | 108.0° | 109.2° |
| C5 | C6 | H19 | 108.0° | 109.2° |
| C6 | C5 | H20 | 108.2° | 109.6° |
| C6 | C5 | H21 | 108.2° | 109.5° |
| C5 | C4 | N2 | 111.1° | 108.0° |
| C4 | C5 | H20 | 108.2° | 109.6° |
| C4 | C5 | H21 | 108.2° | 109.4° |
| C5 | C4 | H22 | 109.0° | 109.8° |
| C5 | C4 | H23 | 109.1° | 109.8° |
| C6 | C7 | C8 | 119.7° | 118.9° |
| C6 | C7 | C12 | 120.2° | 121.5° |
| C7 | C6 | H18 | 108.1° | 109.3° |
| C7 | C6 | H19 | 108.1° | 109.3° |
| C4 | N2 | C12 | 117.3° | 118.9° |
| C4 | N2 | C3 | 119.6° | 120.6° |
| N2 | C4 | H22 | 109.1° | 109.9° |
| N2 | C4 | H23 | 109.1° | 109.5° |
| C14 | C13 | N1 | 114.7° | 109.5° |
| C13 | C14 | N4 | 118.5° | 118.3° |
| C14 | C13 | H6 | 108.2° | 109.5° |
| C14 | C13 | H7 | 108.2° | 109.5° |
| C13 | N1 | C1 | 109.8° | 111.0° |
| C13 | N1 | C2 | 111.0° | 111.0° |
| N1 | C13 | H6 | 108.1° | 109.4° |
| N1 | C13 | H7 | 108.1° | 109.5° |
| C14 | N4 | C21 | 120.9° | 120.5° |
| C14 | N4 | H5 | 119.6° | 119.8° |
| C17 | C16 | C21 | 120.4° | 120.0° |
| C16 | C17 | C18 | 119.7° | 119.4° |
| C16 | C17 | H4 | 120.2° | 120.3° |
| C16 | C21 | N4 | 119.9° | 118.3° |
| C16 | C21 | C20 | 119.8° | 119.7° |
| C17 | C18 | C19 | 120.0° | 120.5° |
| C17 | C18 | H3 | 120.0° | 119.8° |
| C18 | C17 | H4 | 120.2° | 120.3° |
| C8 | C7 | C12 | 120.1° | 119.6° |
| C7 | C8 | C9 | 120.0° | 120.3° |
| C7 | C8 | H17 | 120.0° | 119.9° |
| C7 | C12 | N2 | 118.6° | 120.8° |
| C7 | C12 | C11 | 119.7° | 120.0° |
| C8 | C9 | C10 | 120.2° | 120.2° |
| C8 | C9 | H16 | 119.9° | 120.0° |
| C9 | C8 | H17 | 120.0° | 119.8° |
| C12 | N2 | C3 | 123.2° | 120.5° |
| N2 | C12 | C11 | 121.6° | 119.2° |
| N2 | C3 | C2 | 119.1° | 120.0° |
| N2 | C3 | O1 | 121.6° | 120.0° |
| N4 | C21 | C20 | 120.2° | 122.0° |
| C21 | N4 | H5 | 119.5° | 119.7° |
| C1 | N1 | C2 | 112.6° | 111.0° |
| N1 | C1 | H9 | 109.5° | 109.5° |
| N1 | C1 | H10 | 109.4° | 109.5° |
| N1 | C1 | H11 | 109.5° | 109.5° |
| N1 | C2 | C3 | 116.9° | 109.5° |
| N1 | C2 | H12 | 107.6° | 109.4° |
| N1 | C2 | H13 | 107.6° | 109.4° |
| C21 | C20 | C19 | 120.1° | 119.7° |
| C21 | C20 | H1 | 120.0° | 120.1° |
| C12 | C11 | C10 | 120.1° | 120.1° |
| C12 | C11 | H14 | 119.9° | 119.9° |
| C18 | C19 | C20 | 120.0° | 120.7° |
| C18 | C19 | H2 | 120.0° | 119.7° |
| C19 | C18 | H3 | 120.0° | 119.8° |
| C2 | C3 | O1 | 119.2° | 120.0° |
| C3 | C2 | H12 | 107.6° | 109.5° |
| C3 | C2 | H13 | 107.6° | 109.5° |
| C9 | C10 | C11 | 120.0° | 119.8° |
| C9 | C10 | H15 | 120.0° | 120.1° |
| C10 | C9 | H16 | 119.9° | 119.9° |
| C10 | C11 | H14 | 120.0° | 120.0° |
| C11 | C10 | H15 | 120.0° | 120.1° |
| C19 | C20 | H1 | 120.0° | 120.2° |
| C20 | C19 | H2 | 120.0° | 119.6° |
| H6 | C13 | H7 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.5° |
| H9 | C1 | H11 | 109.5° | 109.5° |
| H10 | C1 | H11 | 109.5° | 109.4° |
| H12 | C2 | H13 | 109.5° | 109.5° |
| H18 | C6 | H19 | 109.5° | 109.3° |
| H20 | C5 | H21 | 109.5° | 109.7° |
| H22 | C4 | H23 | 109.5° | 109.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C15 | N3 | C16 | 179.9° | 179.8° |
| O2 | C15 | N3 | C14 | 179.8° | 180.0° |
| O2 | C15 | C16 | C17 | 0.0° | 0.0° |
| O2 | C15 | C16 | C21 | 179.9° | 180.0° |
| C15 | N3 | C14 | C13 | 179.9° | 180.0° |
| C15 | N3 | C14 | N4 | 0.2° | 0.0° |
| N3 | C15 | C16 | C17 | 179.9° | 179.8° |
| N3 | C15 | C16 | C21 | 0.0° | 0.3° |
| C14 | N3 | C15 | C16 | 0.1° | 0.2° |
| N3 | C14 | C13 | N4 | 179.8° | 180.0° |
| N3 | C14 | C13 | N1 | 169.4° | 0.0° |
| N3 | C14 | N4 | C21 | 0.1° | 0.3° |
| N3 | C14 | N4 | H5 | 179.8° | 180.0° |
| N3 | C14 | C13 | H6 | 48.7° | 119.9° |
| N3 | C14 | C13 | H7 | 69.8° | 120.0° |
| C15 | C16 | C17 | C21 | 179.9° | 180.0° |
| C15 | C16 | C17 | C18 | 179.8° | 179.9° |
| C15 | C16 | C21 | N4 | 0.0° | 0.0° |
| C15 | C16 | C21 | C20 | 179.7° | 180.0° |
| C15 | C16 | C17 | H4 | 0.2° | 0.0° |
| C6 | C5 | C4 | H20 | 120.7° | 119.9° |
| C6 | C5 | C4 | H21 | 120.7° | 119.8° |
| C5 | C6 | C7 | H18 | 120.8° | 120.2° |
| C5 | C6 | C7 | H19 | 120.8° | 120.3° |
| C6 | C5 | C4 | N2 | 52.6° | 62.9° |
| C5 | C6 | C7 | C8 | 179.8° | 159.5° |
| C5 | C6 | C7 | C12 | 0.2° | 20.7° |
| C5 | C6 | H18 | H19 | 117.4° | 119.4° |
| C6 | C5 | H20 | H21 | 117.7° | 120.3° |
| C6 | C5 | C4 | H22 | 172.8° | 177.2° |
| C6 | C5 | C4 | H23 | 67.7° | 56.3° |
| C4 | C5 | C6 | C7 | 26.4° | 51.3° |
| C5 | C4 | N2 | H22 | 120.2° | 119.8° |
| C5 | C4 | N2 | H23 | 120.3° | 119.5° |
| C5 | C4 | N2 | C12 | 53.2° | 44.3° |
| C5 | C4 | N2 | C3 | 126.7° | 135.5° |
| C4 | C5 | C6 | H18 | 94.4° | 69.0° |
| C4 | C5 | C6 | H19 | 147.2° | 171.6° |
| C4 | C5 | H20 | H21 | 117.7° | 120.1° |
| C5 | C4 | H22 | H23 | 119.2° | 120.8° |
| C6 | C7 | C8 | C12 | 179.6° | 179.8° |
| C6 | C7 | C8 | C9 | 179.8° | 179.6° |
| C6 | C7 | C12 | N2 | 1.0° | 0.5° |
| C6 | C7 | C12 | C11 | 179.3° | 179.5° |
| C6 | C7 | C8 | H17 | 0.2° | 0.3° |
| C7 | C6 | H18 | H19 | 117.5° | 119.6° |
| C7 | C6 | C5 | H20 | 94.4° | 171.2° |
| C7 | C6 | C5 | H21 | 147.1° | 68.4° |
| C4 | N2 | C12 | C7 | 26.7° | 13.3° |
| C4 | N2 | C12 | C3 | 179.9° | 179.7° |
| C4 | N2 | C12 | C11 | 151.5° | 166.8° |
| C4 | N2 | C3 | C2 | 0.7° | 3.3° |
| C4 | N2 | C3 | O1 | 179.4° | 176.6° |
| N2 | C4 | C5 | H20 | 68.1° | 177.1° |
| N2 | C4 | C5 | H21 | 173.3° | 56.8° |
| N2 | C4 | H22 | H23 | 119.2° | 120.5° |
| C14 | C13 | N1 | H6 | 120.8° | 120.0° |
| C14 | C13 | N1 | H7 | 120.8° | 120.0° |
| C13 | C14 | N4 | C21 | 179.9° | 179.8° |
| C14 | C13 | N1 | C1 | 111.3° | 66.1° |
| C14 | C13 | N1 | C2 | 123.5° | 170.0° |
| C13 | C14 | N4 | H5 | 0.1° | 0.0° |
| C14 | C13 | H6 | H7 | 117.7° | 120.0° |
| N1 | C13 | C14 | N4 | 10.4° | 180.0° |
| C13 | N1 | C1 | C2 | 124.2° | 124.0° |
| C13 | N1 | C2 | C3 | 130.4° | 170.0° |
| N1 | C13 | H6 | H7 | 117.6° | 120.0° |
| C13 | N1 | C1 | H9 | 180.0° | 60.0° |
| C13 | N1 | C1 | H10 | 60.0° | 180.0° |
| C13 | N1 | C1 | H11 | 60.0° | 60.0° |
| C13 | N1 | C2 | H12 | 9.4° | 70.0° |
| C13 | N1 | C2 | H13 | 108.5° | 50.0° |
| C14 | N4 | C21 | C16 | 0.0° | 0.2° |
| C14 | N4 | C21 | H5 | 180.0° | 179.7° |
| C14 | N4 | C21 | C20 | 179.8° | 179.8° |
| N4 | C14 | C13 | H6 | 131.1° | 60.1° |
| N4 | C14 | C13 | H7 | 110.4° | 60.0° |
| C16 | C17 | C18 | H4 | 180.0° | 179.9° |
| C17 | C16 | C21 | N4 | 179.9° | 180.0° |
| C17 | C16 | C21 | C20 | 0.3° | 0.0° |
| C16 | C17 | C18 | C19 | 0.1° | 0.1° |
| C16 | C17 | C18 | H3 | 179.9° | 179.9° |
| C21 | C16 | C17 | C18 | 0.1° | 0.1° |
| C16 | C21 | N4 | C20 | 179.8° | 180.0° |
| C16 | C21 | C20 | C19 | 0.8° | 0.0° |
| C16 | C21 | C20 | H1 | 179.2° | 180.0° |
| C21 | C16 | C17 | H4 | 179.8° | 180.0° |
| C16 | C21 | N4 | H5 | 179.9° | 180.0° |
| C17 | C18 | C19 | H3 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.3° | 0.1° |
| C17 | C18 | C19 | H2 | 179.7° | 180.0° |
| C7 | C8 | C9 | H17 | 180.0° | 179.9° |
| C8 | C7 | C12 | N2 | 179.3° | 179.7° |
| C8 | C7 | C12 | C11 | 1.1° | 0.2° |
| C7 | C8 | C9 | C10 | 0.2° | 0.0° |
| C7 | C8 | C9 | H16 | 179.8° | 180.0° |
| C8 | C7 | C6 | H18 | 59.4° | 80.3° |
| C8 | C7 | C6 | H19 | 59.0° | 39.3° |
| C12 | C7 | C8 | C9 | 0.6° | 0.2° |
| C7 | C12 | N2 | C11 | 178.2° | 179.9° |
| C7 | C12 | N2 | C3 | 153.2° | 166.5° |
| C7 | C12 | C11 | C10 | 1.2° | 0.1° |
| C7 | C12 | C11 | H14 | 178.8° | 179.8° |
| C12 | C7 | C8 | H17 | 179.4° | 179.9° |
| C12 | C7 | C6 | H18 | 121.0° | 99.5° |
| C12 | C7 | C6 | H19 | 120.6° | 141.0° |
| C8 | C9 | C10 | H16 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.3° | 0.2° |
| C8 | C9 | C10 | H15 | 179.7° | 179.9° |
| C12 | N2 | C3 | C2 | 179.3° | 176.4° |
| C12 | N2 | C3 | O1 | 0.5° | 3.6° |
| N2 | C12 | C11 | C10 | 179.4° | 179.8° |
| N2 | C12 | C11 | H14 | 0.6° | 0.2° |
| C12 | N2 | C4 | H22 | 173.5° | 164.1° |
| C12 | N2 | C4 | H23 | 67.0° | 75.2° |
| N2 | C3 | C2 | N1 | 102.2° | 174.1° |
| C3 | N2 | C12 | C11 | 28.6° | 13.5° |
| N2 | C3 | C2 | O1 | 179.9° | 179.9° |
| N2 | C3 | C2 | H12 | 18.8° | 54.1° |
| N2 | C3 | C2 | H13 | 136.7° | 66.0° |
| C3 | N2 | C4 | H22 | 6.5° | 15.7° |
| C3 | N2 | C4 | H23 | 113.0° | 105.1° |
| N4 | C21 | C20 | C19 | 179.4° | 180.0° |
| N4 | C21 | C20 | H1 | 0.6° | 0.0° |
| C1 | N1 | C2 | C3 | 6.9° | 66.0° |
| C1 | N1 | C13 | H6 | 9.5° | 53.9° |
| C1 | N1 | C13 | H7 | 127.9° | 174.0° |
| N1 | C1 | H9 | H10 | 120.0° | 120.0° |
| N1 | C1 | H9 | H11 | 120.0° | 120.0° |
| N1 | C1 | H10 | H11 | 120.0° | 120.0° |
| C1 | N1 | C2 | H12 | 114.2° | 53.9° |
| C1 | N1 | C2 | H13 | 127.9° | 173.9° |
| N1 | C2 | C3 | H12 | 121.1° | 120.0° |
| N1 | C2 | C3 | H13 | 121.1° | 120.0° |
| N1 | C2 | C3 | O1 | 77.6° | 6.0° |
| C2 | N1 | C13 | H6 | 115.7° | 70.0° |
| C2 | N1 | C13 | H7 | 2.7° | 50.0° |
| C2 | N1 | C1 | H9 | 55.8° | 64.0° |
| C2 | N1 | C1 | H10 | 175.8° | 56.1° |
| C2 | N1 | C1 | H11 | 64.2° | 176.0° |
| N1 | C2 | H12 | H13 | 116.7° | 120.0° |
| C21 | C20 | C19 | C18 | 0.8° | 0.1° |
| C21 | C20 | C19 | H1 | 180.0° | 180.0° |
| C21 | C20 | C19 | H2 | 179.2° | 180.0° |
| C20 | C21 | N4 | H5 | 0.2° | 0.0° |
| C12 | C11 | C10 | C9 | 0.9° | 0.1° |
| C12 | C11 | C10 | H14 | 180.0° | 179.9° |
| C12 | C11 | C10 | H15 | 179.2° | 179.9° |
| C18 | C19 | C20 | H2 | 180.0° | 179.9° |
| C18 | C19 | C20 | H1 | 179.2° | 179.9° |
| C19 | C18 | C17 | H4 | 179.8° | 180.0° |
| C3 | C2 | H12 | H13 | 116.6° | 120.1° |
| C9 | C10 | C11 | H15 | 180.0° | 180.0° |
| C9 | C10 | C11 | H14 | 179.2° | 180.0° |
| C10 | C9 | C8 | H17 | 179.8° | 179.9° |
| O1 | C3 | C2 | H12 | 161.3° | 126.0° |
| O1 | C3 | C2 | H13 | 43.4° | 114.0° |
| C11 | C10 | C9 | H16 | 179.6° | 179.9° |
| C20 | C19 | C18 | H3 | 179.7° | 179.9° |
| H1 | C20 | C19 | H2 | 0.8° | 0.1° |
| H2 | C19 | C18 | H3 | 0.3° | 0.0° |
| H3 | C18 | C17 | H4 | 0.2° | 0.0° |
| H9 | C1 | H10 | H11 | 120.0° | 120.0° |
| H14 | C11 | C10 | H15 | 0.8° | 0.0° |
| H15 | C10 | C9 | H16 | 0.3° | 0.1° |
| H16 | C9 | C8 | H17 | 0.2° | 0.0° |
| H18 | C6 | C5 | H20 | 144.8° | 51.0° |
| H18 | C6 | C5 | H21 | 26.3° | 171.3° |
| H19 | C6 | C5 | H20 | 26.5° | 68.5° |
| H19 | C6 | C5 | H21 | 92.0° | 51.9° |
| H20 | C5 | C4 | H22 | 52.1° | 57.3° |
| H20 | C5 | C4 | H23 | 171.6° | 63.6° |
| H21 | C5 | C4 | H22 | 66.4° | 63.0° |
| H21 | C5 | C4 | H23 | 53.1° | 176.1° |
