OGF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N5 | N4 | doub | 1.29Å | 1.30Å | Aromatic |
| N5 | C15 | sing | 1.35Å | 1.38Å | Aromatic |
| C16 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.36Å | 1.39Å | Aromatic |
| N4 | N3 | sing | 1.40Å | 1.36Å | Aromatic |
| C15 | C20 | sing | 1.41Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| N3 | C20 | sing | 1.38Å | 1.36Å | Aromatic |
| N3 | C14 | sing | 1.46Å | 1.44Å | |
| C20 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.51Å | 1.53Å | |
| O1 | C13 | doub | 1.21Å | 1.23Å | |
| C13 | N2 | sing | 1.35Å | 1.37Å | |
| C12 | S | sing | 1.76Å | 1.70Å | Aromatic |
| C12 | C9 | doub | 1.33Å | 1.36Å | Aromatic |
| N2 | C8 | sing | 1.46Å | 1.46Å | |
| N2 | C5 | sing | 1.40Å | 1.43Å | |
| S | C11 | sing | 1.76Å | 1.72Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.50Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.43Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | doub | 1.33Å | 1.38Å | Aromatic |
| C2 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | N1 | sing | 1.40Å | 1.41Å | |
| N1 | C1 | sing | 1.35Å | 1.37Å | |
| O | C1 | doub | 1.22Å | 1.23Å | |
| C1 | N | sing | 1.35Å | 1.34Å | |
| N | C | sing | 1.46Å | 1.45Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| C3 | H16 | sing | 1.08Å | 1.08Å | |
| N | H17 | sing | 0.97Å | 1.00Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C | H19 | sing | 1.09Å | 1.10Å | |
| C | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N4 | N5 | C15 | 108.1° | 110.3° |
| N5 | N4 | N3 | 108.9° | 109.4° |
| N5 | C15 | C16 | 131.4° | 133.1° |
| N5 | C15 | C20 | 108.6° | 107.7° |
| C15 | C16 | C17 | 118.5° | 119.9° |
| C16 | C15 | C20 | 119.9° | 119.3° |
| C15 | C16 | H13 | 120.8° | 120.0° |
| C16 | C17 | C18 | 120.9° | 120.8° |
| C16 | C17 | H8 | 119.5° | 119.6° |
| C17 | C16 | H13 | 120.7° | 120.1° |
| N4 | N3 | C20 | 110.2° | 106.5° |
| N4 | N3 | C14 | 120.3° | 126.8° |
| C15 | C20 | N3 | 104.2° | 106.1° |
| C15 | C20 | C19 | 122.1° | 119.9° |
| C17 | C18 | C19 | 120.9° | 120.5° |
| C18 | C17 | H8 | 119.6° | 119.7° |
| C17 | C18 | H12 | 119.5° | 119.8° |
| C20 | N3 | C14 | 129.5° | 126.7° |
| N3 | C20 | C19 | 133.7° | 134.0° |
| N3 | C14 | C13 | 111.5° | 109.4° |
| N3 | C14 | H9 | 109.0° | 109.5° |
| N3 | C14 | H10 | 109.0° | 109.5° |
| C20 | C19 | C18 | 117.6° | 119.7° |
| C20 | C19 | H11 | 121.2° | 120.1° |
| C18 | C19 | H11 | 121.2° | 120.2° |
| C19 | C18 | H12 | 119.5° | 119.8° |
| C14 | C13 | O1 | 121.0° | 120.0° |
| C14 | C13 | N2 | 116.5° | 120.0° |
| C13 | C14 | H9 | 109.0° | 109.4° |
| C13 | C14 | H10 | 109.0° | 109.5° |
| O1 | C13 | N2 | 122.6° | 120.0° |
| C13 | N2 | C8 | 118.2° | 120.0° |
| C13 | N2 | C5 | 123.8° | 120.0° |
| S | C12 | C9 | 112.0° | 109.5° |
| C12 | S | C11 | 93.0° | 91.0° |
| S | C12 | H14 | 124.0° | 125.2° |
| C12 | C9 | C8 | 121.1° | 122.5° |
| C12 | C9 | C10 | 111.8° | 115.0° |
| C9 | C12 | H14 | 124.0° | 125.3° |
| C8 | N2 | C5 | 118.0° | 120.0° |
| N2 | C8 | C9 | 112.1° | 109.5° |
| N2 | C8 | H5 | 108.8° | 109.5° |
| N2 | C8 | H6 | 108.8° | 109.5° |
| N2 | C5 | C4 | 120.4° | 120.0° |
| N2 | C5 | C6 | 120.0° | 120.0° |
| S | C11 | C10 | 109.6° | 109.6° |
| S | C11 | H15 | 125.2° | 125.2° |
| C8 | C9 | C10 | 126.8° | 122.5° |
| C9 | C8 | H5 | 108.8° | 109.5° |
| C9 | C8 | H6 | 108.8° | 109.4° |
| C5 | C4 | C3 | 120.2° | 120.0° |
| C4 | C5 | C6 | 119.4° | 120.0° |
| C5 | C4 | H2 | 119.9° | 120.0° |
| C4 | C3 | C2 | 120.4° | 120.0° |
| C3 | C4 | H2 | 119.9° | 119.9° |
| C4 | C3 | H16 | 119.8° | 120.0° |
| C9 | C10 | C11 | 113.5° | 114.9° |
| C9 | C10 | H7 | 123.2° | 122.6° |
| C5 | C6 | C7 | 120.3° | 120.1° |
| C5 | C6 | H3 | 119.9° | 119.9° |
| C3 | C2 | C7 | 119.4° | 120.0° |
| C3 | C2 | N1 | 118.6° | 120.0° |
| C2 | C3 | H16 | 119.8° | 120.0° |
| C6 | C7 | C2 | 120.3° | 120.0° |
| C7 | C6 | H3 | 119.8° | 120.0° |
| C6 | C7 | H4 | 119.9° | 120.0° |
| C11 | C10 | H7 | 123.3° | 122.6° |
| C10 | C11 | H15 | 125.2° | 125.2° |
| C7 | C2 | N1 | 121.6° | 120.0° |
| C2 | C7 | H4 | 119.8° | 120.0° |
| C2 | N1 | C1 | 128.0° | 120.0° |
| C2 | N1 | H1 | 116.0° | 120.0° |
| N1 | C1 | O | 124.0° | 120.0° |
| N1 | C1 | N | 113.8° | 120.0° |
| C1 | N1 | H1 | 116.0° | 120.0° |
| O | C1 | N | 122.2° | 120.0° |
| C1 | N | C | 122.2° | 120.0° |
| C1 | N | H17 | 118.9° | 120.0° |
| C | N | H17 | 118.9° | 120.0° |
| N | C | H18 | 109.5° | 109.4° |
| N | C | H19 | 109.5° | 109.5° |
| N | C | H20 | 109.5° | 109.5° |
| H5 | C8 | H6 | 109.4° | 109.5° |
| H9 | C14 | H10 | 109.5° | 109.5° |
| H18 | C | H19 | 109.5° | 109.5° |
| H18 | C | H20 | 109.5° | 109.5° |
| H19 | C | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | N5 | C15 | C16 | 177.0° | 179.9° |
| N4 | N5 | C15 | C20 | 0.5° | 0.3° |
| N5 | N4 | N3 | C20 | 0.7° | 0.0° |
| N5 | N4 | N3 | C14 | 177.4° | 179.8° |
| N5 | C15 | C16 | C20 | 177.3° | 179.5° |
| N5 | C15 | C16 | C17 | 177.2° | 179.5° |
| C15 | N5 | N4 | N3 | 0.7° | 0.2° |
| N5 | C15 | C20 | N3 | 0.1° | 0.3° |
| N5 | C15 | C20 | C19 | 178.1° | 179.6° |
| N5 | C15 | C16 | H13 | 2.8° | 0.5° |
| C15 | C16 | C17 | H13 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.0° | 0.1° |
| C16 | C15 | C20 | N3 | 177.7° | 180.0° |
| C16 | C15 | C20 | C19 | 0.3° | 0.1° |
| C15 | C16 | C17 | H8 | 180.0° | 180.0° |
| C17 | C16 | C15 | C20 | 0.0° | 0.0° |
| C16 | C17 | C18 | H8 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.3° | 0.1° |
| C16 | C17 | C18 | H12 | 179.7° | 180.0° |
| N4 | N3 | C20 | C15 | 0.3° | 0.2° |
| N4 | N3 | C20 | C14 | 177.8° | 179.8° |
| N4 | N3 | C20 | C19 | 177.4° | 179.7° |
| N4 | N3 | C14 | C13 | 94.5° | 89.7° |
| N4 | N3 | C14 | H9 | 145.2° | 30.3° |
| N4 | N3 | C14 | H10 | 25.8° | 150.3° |
| C15 | C20 | N3 | C19 | 177.7° | 179.9° |
| C15 | C20 | N3 | C14 | 177.5° | 180.0° |
| C15 | C20 | C19 | C18 | 0.6° | 0.1° |
| C15 | C20 | C19 | H11 | 179.4° | 179.9° |
| C20 | C15 | C16 | H13 | 179.9° | 179.9° |
| C17 | C18 | C19 | C20 | 0.7° | 0.0° |
| C17 | C18 | C19 | H12 | 180.0° | 180.0° |
| C17 | C18 | C19 | H11 | 179.3° | 180.0° |
| C18 | C17 | C16 | H13 | 180.0° | 180.0° |
| N3 | C20 | C19 | C18 | 176.7° | 179.9° |
| C20 | N3 | C14 | C13 | 87.8° | 90.1° |
| C20 | N3 | C14 | H9 | 32.5° | 150.0° |
| C20 | N3 | C14 | H10 | 151.9° | 29.9° |
| N3 | C20 | C19 | H11 | 3.3° | 0.1° |
| C14 | N3 | C20 | C19 | 4.8° | 0.1° |
| N3 | C14 | C13 | H9 | 120.3° | 120.0° |
| N3 | C14 | C13 | H10 | 120.3° | 120.0° |
| N3 | C14 | C13 | O1 | 20.9° | 4.2° |
| N3 | C14 | C13 | N2 | 159.0° | 175.8° |
| N3 | C14 | H9 | H10 | 119.1° | 120.1° |
| C20 | C19 | C18 | H11 | 180.0° | 180.0° |
| C20 | C19 | C18 | H12 | 179.4° | 180.0° |
| C19 | C18 | C17 | H8 | 179.7° | 180.0° |
| C14 | C13 | O1 | N2 | 179.9° | 180.0° |
| C14 | C13 | N2 | C8 | 174.2° | 6.0° |
| C14 | C13 | N2 | C5 | 4.2° | 173.9° |
| C13 | C14 | H9 | H10 | 119.1° | 120.0° |
| O1 | C13 | N2 | C8 | 6.0° | 174.0° |
| O1 | C13 | N2 | C5 | 175.7° | 6.1° |
| O1 | C13 | C14 | H9 | 141.2° | 115.8° |
| O1 | C13 | C14 | H10 | 99.4° | 124.2° |
| C13 | N2 | C8 | C5 | 178.5° | 179.9° |
| C13 | N2 | C8 | C9 | 115.1° | 87.9° |
| C13 | N2 | C5 | C4 | 91.1° | 7.2° |
| C13 | N2 | C5 | C6 | 94.0° | 172.7° |
| C13 | N2 | C8 | H5 | 5.4° | 152.1° |
| C13 | N2 | C8 | H6 | 124.5° | 32.0° |
| N2 | C13 | C14 | H9 | 38.7° | 64.2° |
| N2 | C13 | C14 | H10 | 80.7° | 55.8° |
| S | C12 | C9 | H14 | 180.0° | 179.8° |
| S | C12 | C9 | C8 | 173.0° | 180.0° |
| S | C12 | C9 | C10 | 0.8° | 0.0° |
| C12 | S | C11 | C10 | 0.2° | 0.3° |
| C12 | S | C11 | H15 | 179.8° | 180.0° |
| C12 | C9 | C8 | N2 | 66.0° | 94.9° |
| C9 | C12 | S | C11 | 0.4° | 0.2° |
| C12 | C9 | C8 | C10 | 172.8° | 180.0° |
| C12 | C9 | C10 | C11 | 0.9° | 0.3° |
| C12 | C9 | C8 | H5 | 54.4° | 145.1° |
| C12 | C9 | C8 | H6 | 173.6° | 25.1° |
| C12 | C9 | C10 | H7 | 179.0° | 180.0° |
| N2 | C8 | C9 | H5 | 120.4° | 120.0° |
| N2 | C8 | C9 | H6 | 120.4° | 120.0° |
| C8 | N2 | C5 | C4 | 87.3° | 172.7° |
| N2 | C8 | C9 | C10 | 106.8° | 85.1° |
| C8 | N2 | C5 | C6 | 87.6° | 7.3° |
| N2 | C8 | H5 | H6 | 118.8° | 120.0° |
| C5 | N2 | C8 | C9 | 63.4° | 92.1° |
| N2 | C5 | C4 | C6 | 175.0° | 179.9° |
| N2 | C5 | C4 | C3 | 172.9° | 180.0° |
| N2 | C5 | C6 | C7 | 173.2° | 180.0° |
| N2 | C5 | C4 | H2 | 7.1° | 0.2° |
| N2 | C5 | C6 | H3 | 6.8° | 0.1° |
| C5 | N2 | C8 | H5 | 176.2° | 27.9° |
| C5 | N2 | C8 | H6 | 57.0° | 147.9° |
| S | C11 | C10 | C9 | 0.7° | 0.4° |
| S | C11 | C10 | H15 | 180.0° | 179.7° |
| S | C11 | C10 | H7 | 179.3° | 179.9° |
| C11 | S | C12 | H14 | 179.6° | 180.0° |
| C8 | C9 | C10 | C11 | 172.4° | 179.8° |
| C9 | C8 | H5 | H6 | 118.8° | 120.0° |
| C8 | C9 | C10 | H7 | 7.6° | 0.0° |
| C8 | C9 | C12 | H14 | 7.0° | 0.2° |
| C5 | C4 | C3 | H2 | 180.0° | 179.8° |
| C5 | C4 | C3 | C2 | 0.3° | 0.0° |
| C4 | C5 | C6 | C7 | 1.9° | 0.1° |
| C4 | C5 | C6 | H3 | 178.1° | 180.0° |
| C5 | C4 | C3 | H16 | 179.7° | 180.0° |
| C3 | C4 | C5 | C6 | 2.1° | 0.1° |
| C4 | C3 | C2 | H16 | 180.0° | 180.0° |
| C4 | C3 | C2 | C7 | 1.7° | 0.0° |
| C4 | C3 | C2 | N1 | 171.1° | 179.9° |
| C9 | C10 | C11 | H7 | 180.0° | 179.7° |
| C10 | C9 | C8 | H5 | 132.8° | 34.9° |
| C10 | C9 | C8 | H6 | 13.6° | 154.9° |
| C10 | C9 | C12 | H14 | 179.2° | 179.8° |
| C9 | C10 | C11 | H15 | 179.3° | 179.9° |
| C5 | C6 | C7 | H3 | 180.0° | 179.9° |
| C5 | C6 | C7 | C2 | 0.1° | 0.1° |
| C6 | C5 | C4 | H2 | 177.9° | 179.8° |
| C5 | C6 | C7 | H4 | 179.9° | 179.9° |
| C3 | C2 | C7 | C6 | 1.9° | 0.0° |
| C3 | C2 | C7 | N1 | 172.6° | 179.9° |
| C3 | C2 | N1 | C1 | 161.4° | 148.2° |
| C3 | C2 | N1 | H1 | 18.7° | 32.2° |
| C2 | C3 | C4 | H2 | 179.7° | 179.8° |
| C3 | C2 | C7 | H4 | 178.1° | 180.0° |
| C6 | C7 | C2 | H4 | 180.0° | 180.0° |
| C6 | C7 | C2 | N1 | 170.7° | 180.0° |
| C7 | C2 | N1 | C1 | 26.0° | 31.8° |
| C7 | C2 | N1 | H1 | 154.0° | 147.9° |
| C2 | C7 | C6 | H3 | 179.9° | 180.0° |
| C7 | C2 | C3 | H16 | 178.3° | 180.0° |
| C2 | N1 | C1 | H1 | 180.0° | 179.6° |
| C2 | N1 | C1 | O | 17.6° | 6.2° |
| C2 | N1 | C1 | N | 162.6° | 173.9° |
| N1 | C2 | C7 | H4 | 9.3° | 0.0° |
| N1 | C2 | C3 | H16 | 8.9° | 0.1° |
| N1 | C1 | O | N | 179.7° | 179.9° |
| N1 | C1 | N | C | 179.2° | 180.0° |
| N1 | C1 | N | H17 | 0.8° | 0.1° |
| O | C1 | N | C | 1.1° | 0.1° |
| O | C1 | N1 | H1 | 162.4° | 174.2° |
| O | C1 | N | H17 | 178.9° | 180.0° |
| C1 | N | C | H17 | 180.0° | 180.0° |
| N | C1 | N1 | H1 | 17.3° | 5.7° |
| C1 | N | C | H18 | 180.0° | 60.0° |
| C1 | N | C | H19 | 60.0° | 59.9° |
| C1 | N | C | H20 | 60.0° | 180.0° |
| N | C | H18 | H19 | 120.0° | 120.0° |
| N | C | H18 | H20 | 120.0° | 120.0° |
| N | C | H19 | H20 | 120.0° | 120.0° |
| H2 | C4 | C3 | H16 | 0.2° | 0.2° |
| H3 | C6 | C7 | H4 | 0.1° | 0.0° |
| H7 | C10 | C11 | H15 | 0.7° | 0.2° |
| H8 | C17 | C18 | H12 | 0.3° | 0.0° |
| H8 | C17 | C16 | H13 | 0.0° | 0.0° |
| H11 | C19 | C18 | H12 | 0.6° | 0.0° |
| H17 | N | C | H18 | 0.0° | 120.0° |
| H17 | N | C | H19 | 120.0° | 120.0° |
| H17 | N | C | H20 | 120.0° | 0.0° |
| H18 | C | H19 | H20 | 120.0° | 120.0° |
