OGH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.37Å | Aromatic |
| N2 | C2 | sing | 1.32Å | 1.33Å | Aromatic |
| O1 | C4 | sing | 1.36Å | 1.40Å | |
| O1 | C6 | sing | 1.35Å | 1.34Å | |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.49Å | |
| C2 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| N3 | C6 | doub | 1.32Å | 1.33Å | Aromatic |
| N3 | C7 | sing | 1.33Å | 1.33Å | Aromatic |
| C6 | N6 | sing | 1.33Å | 1.33Å | Aromatic |
| C3 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| C7 | N4 | sing | 1.37Å | 1.35Å | Aromatic |
| C7 | C8 | doub | 1.40Å | 1.42Å | Aromatic |
| N4 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| N6 | C16 | doub | 1.33Å | 1.35Å | Aromatic |
| C15 | N5 | sing | 1.47Å | 1.44Å | |
| N5 | C13 | sing | 1.40Å | 1.37Å | |
| C14 | C13 | doub | 1.40Å | 1.38Å | Aromatic |
| C14 | C9 | sing | 1.40Å | 1.41Å | Aromatic |
| C8 | C16 | sing | 1.40Å | 1.42Å | Aromatic |
| C8 | C9 | sing | 1.47Å | 1.45Å | Aromatic |
| C16 | N7 | sing | 1.38Å | 1.34Å | |
| C13 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.41Å | Aromatic |
| N7 | C17 | sing | 1.49Å | 1.46Å | |
| N7 | C20 | sing | 1.49Å | 1.46Å | |
| C17 | C18 | sing | 1.54Å | 1.51Å | |
| C12 | C11 | doub | 1.39Å | 1.37Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | F1 | sing | 1.35Å | 1.38Å | |
| C18 | C21 | sing | 1.53Å | 1.51Å | |
| C18 | C19 | sing | 1.54Å | 1.52Å | |
| C21 | C19 | sing | 1.53Å | 1.52Å | |
| C21 | N8 | sing | 1.47Å | 1.45Å | |
| C20 | C19 | sing | 1.54Å | 1.51Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| N4 | H16 | sing | 0.97Å | 1.00Å | |
| N5 | H17 | sing | 0.97Å | 1.00Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| N8 | H20 | sing | 1.01Å | 1.00Å | |
| N8 | H21 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C5 | C4 | 121.2° | 119.0° |
| C5 | N2 | C2 | 118.1° | 120.9° |
| N2 | C5 | H1 | 119.4° | 120.5° |
| C5 | C4 | O1 | 119.1° | 120.9° |
| C5 | C4 | C3 | 117.6° | 118.3° |
| C4 | C5 | H1 | 119.4° | 120.5° |
| N2 | C2 | C1 | 117.0° | 119.1° |
| N2 | C2 | N1 | 124.3° | 121.9° |
| C4 | O1 | C6 | 119.4° | 118.0° |
| O1 | C4 | C3 | 123.2° | 120.8° |
| O1 | C6 | N3 | 115.9° | 118.8° |
| O1 | C6 | N6 | 118.1° | 118.7° |
| C4 | C3 | N1 | 121.0° | 119.1° |
| C4 | C3 | H14 | 119.5° | 120.5° |
| C1 | C2 | N1 | 118.8° | 119.0° |
| C2 | C1 | H11 | 109.5° | 109.4° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| C2 | C1 | H13 | 109.5° | 109.5° |
| C2 | N1 | C3 | 117.9° | 120.8° |
| C6 | N3 | C7 | 114.8° | 120.8° |
| N3 | C6 | N6 | 126.0° | 122.5° |
| N3 | C7 | N4 | 125.9° | 133.1° |
| N3 | C7 | C8 | 125.0° | 118.5° |
| C6 | N6 | C16 | 119.9° | 120.8° |
| N1 | C3 | H14 | 119.5° | 120.4° |
| N4 | C7 | C8 | 109.1° | 108.4° |
| C7 | N4 | C14 | 109.3° | 110.4° |
| C7 | N4 | H16 | 125.3° | 124.8° |
| C7 | C8 | C16 | 115.1° | 118.8° |
| C7 | C8 | C9 | 106.6° | 106.7° |
| N4 | C14 | C13 | 128.0° | 132.3° |
| N4 | C14 | C9 | 109.6° | 108.3° |
| C14 | N4 | H16 | 125.4° | 124.8° |
| N6 | C16 | C8 | 118.9° | 118.6° |
| N6 | C16 | N7 | 117.1° | 120.7° |
| C15 | N5 | C13 | 124.4° | 120.0° |
| N5 | C15 | H3 | 109.5° | 109.5° |
| N5 | C15 | H4 | 109.5° | 109.5° |
| N5 | C15 | H5 | 109.5° | 109.4° |
| C15 | N5 | H17 | 105.6° | 119.9° |
| N5 | C13 | C14 | 119.1° | 120.0° |
| N5 | C13 | C12 | 122.7° | 120.0° |
| C13 | N5 | H17 | 105.6° | 120.0° |
| C13 | C14 | C9 | 122.4° | 119.4° |
| C14 | C13 | C12 | 118.1° | 120.0° |
| C14 | C9 | C8 | 105.2° | 106.3° |
| C14 | C9 | C10 | 118.2° | 120.0° |
| C16 | C8 | C9 | 138.1° | 134.5° |
| C8 | C16 | N7 | 123.8° | 120.7° |
| C8 | C9 | C10 | 136.2° | 133.7° |
| C16 | N7 | C17 | 124.9° | 111.0° |
| C16 | N7 | C20 | 121.5° | 111.0° |
| C13 | C12 | C11 | 120.3° | 120.5° |
| C13 | C12 | H15 | 119.8° | 119.8° |
| C9 | C10 | C11 | 118.0° | 120.0° |
| C9 | C10 | H2 | 121.0° | 120.0° |
| C17 | N7 | C20 | 111.0° | 104.2° |
| N7 | C17 | C18 | 100.6° | 104.6° |
| N7 | C17 | H6 | 111.6° | 110.4° |
| N7 | C17 | H7 | 111.7° | 110.5° |
| N7 | C20 | C19 | 99.9° | 104.6° |
| N7 | C20 | H8 | 111.8° | 110.4° |
| N7 | C20 | H9 | 111.8° | 110.5° |
| C17 | C18 | C21 | 115.7° | 118.1° |
| C17 | C18 | C19 | 106.8° | 105.1° |
| C18 | C17 | H6 | 111.6° | 110.4° |
| C18 | C17 | H7 | 111.6° | 110.4° |
| C17 | C18 | H18 | 119.7° | 117.6° |
| C12 | C11 | C10 | 122.7° | 120.2° |
| C12 | C11 | F1 | 117.2° | 119.9° |
| C11 | C12 | H15 | 119.9° | 119.8° |
| C10 | C11 | F1 | 120.0° | 119.9° |
| C11 | C10 | H2 | 121.0° | 120.0° |
| C21 | C18 | C19 | 60.5° | 59.7° |
| C18 | C21 | C19 | 60.1° | 60.5° |
| C18 | C21 | N8 | 117.8° | 117.4° |
| C18 | C21 | H10 | 116.0° | 117.4° |
| C21 | C18 | H18 | 119.8° | 119.5° |
| C18 | C19 | C21 | 59.4° | 59.7° |
| C18 | C19 | C20 | 107.6° | 105.1° |
| C19 | C18 | H18 | 119.5° | 123.1° |
| C18 | C19 | H19 | 119.6° | 123.1° |
| C19 | C21 | N8 | 118.0° | 117.5° |
| C21 | C19 | C20 | 115.8° | 118.2° |
| C19 | C21 | H10 | 115.6° | 117.5° |
| C21 | C19 | H19 | 119.5° | 119.5° |
| N8 | C21 | H10 | 117.1° | 115.5° |
| C21 | N8 | H20 | 109.5° | 111.0° |
| C21 | N8 | H21 | 109.5° | 111.0° |
| C19 | C20 | H8 | 111.8° | 110.4° |
| C19 | C20 | H9 | 111.8° | 110.5° |
| C20 | C19 | H19 | 119.7° | 117.5° |
| H3 | C15 | H4 | 109.5° | 109.5° |
| H3 | C15 | H5 | 109.4° | 109.5° |
| H4 | C15 | H5 | 109.4° | 109.4° |
| H6 | C17 | H7 | 109.5° | 110.4° |
| H8 | C20 | H9 | 109.5° | 110.4° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H13 | 109.5° | 109.5° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| H20 | N8 | H21 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C5 | C4 | H1 | 180.0° | 180.0° |
| N2 | C5 | C4 | O1 | 175.9° | 180.0° |
| N2 | C5 | C4 | C3 | 0.1° | 0.0° |
| C5 | N2 | C2 | C1 | 178.8° | 180.0° |
| C5 | N2 | C2 | N1 | 0.2° | 0.0° |
| C4 | C5 | N2 | C2 | 0.9° | 0.0° |
| C5 | C4 | O1 | C3 | 175.6° | 180.0° |
| C5 | C4 | O1 | C6 | 138.4° | 110.8° |
| C5 | C4 | C3 | N1 | 1.7° | 0.0° |
| C5 | C4 | C3 | H14 | 178.3° | 180.0° |
| N2 | C2 | C1 | N1 | 179.1° | 180.0° |
| N2 | C2 | N1 | C3 | 1.4° | 0.0° |
| C2 | N2 | C5 | H1 | 179.1° | 180.0° |
| N2 | C2 | C1 | H11 | 0.0° | 89.9° |
| N2 | C2 | C1 | H12 | 120.0° | 30.0° |
| N2 | C2 | C1 | H13 | 120.0° | 150.0° |
| C4 | O1 | C6 | N3 | 165.5° | 5.8° |
| C4 | O1 | C6 | N6 | 13.5° | 174.2° |
| O1 | C4 | C3 | N1 | 177.4° | 180.0° |
| O1 | C4 | C5 | H1 | 4.1° | 0.0° |
| O1 | C4 | C3 | H14 | 2.7° | 0.0° |
| C6 | O1 | C4 | C3 | 46.1° | 69.2° |
| O1 | C6 | N3 | N6 | 178.8° | 179.9° |
| O1 | C6 | N3 | C7 | 176.1° | 180.0° |
| O1 | C6 | N6 | C16 | 179.1° | 180.0° |
| C4 | C3 | N1 | C2 | 2.4° | 0.0° |
| C4 | C3 | N1 | H14 | 180.0° | 180.0° |
| C3 | C4 | C5 | H1 | 179.9° | 180.0° |
| C1 | C2 | N1 | C3 | 179.6° | 180.0° |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| C2 | C1 | H11 | H13 | 120.0° | 120.0° |
| C2 | C1 | H12 | H13 | 120.0° | 120.0° |
| N1 | C2 | C1 | H11 | 179.1° | 90.0° |
| N1 | C2 | C1 | H12 | 60.9° | 150.0° |
| N1 | C2 | C1 | H13 | 59.1° | 30.0° |
| C2 | N1 | C3 | H14 | 177.6° | 180.0° |
| C6 | N3 | C7 | N4 | 177.8° | 179.9° |
| C6 | N3 | C7 | C8 | 5.1° | 0.0° |
| N3 | C6 | N6 | C16 | 2.1° | 0.0° |
| C7 | N3 | C6 | N6 | 5.0° | 0.0° |
| N3 | C7 | N4 | C8 | 177.5° | 179.9° |
| N3 | C7 | N4 | C14 | 177.3° | 179.9° |
| N3 | C7 | C8 | C16 | 2.4° | 0.1° |
| N3 | C7 | C8 | C9 | 178.1° | 180.0° |
| N3 | C7 | N4 | H16 | 2.7° | 0.1° |
| C6 | N6 | C16 | C8 | 1.0° | 0.0° |
| C6 | N6 | C16 | N7 | 174.6° | 180.0° |
| C7 | N4 | C14 | H16 | 180.0° | 179.9° |
| C7 | N4 | C14 | C13 | 173.9° | 180.0° |
| C7 | N4 | C14 | C9 | 4.0° | 0.0° |
| N4 | C7 | C8 | C16 | 179.9° | 180.0° |
| N4 | C7 | C8 | C9 | 4.4° | 0.1° |
| C8 | C7 | N4 | C14 | 5.2° | 0.1° |
| C7 | C8 | C16 | N6 | 0.8° | 0.1° |
| C7 | C8 | C9 | C14 | 1.9° | 0.1° |
| C7 | C8 | C16 | C9 | 173.8° | 180.0° |
| C7 | C8 | C16 | N7 | 174.5° | 180.0° |
| C7 | C8 | C9 | C10 | 171.2° | 180.0° |
| C8 | C7 | N4 | H16 | 174.8° | 180.0° |
| N4 | C14 | C13 | N5 | 2.7° | 0.0° |
| N4 | C14 | C13 | C9 | 177.6° | 180.0° |
| N4 | C14 | C9 | C8 | 1.2° | 0.0° |
| N4 | C14 | C13 | C12 | 175.9° | 180.0° |
| N4 | C14 | C9 | C10 | 175.8° | 180.0° |
| N6 | C16 | C8 | N7 | 175.3° | 180.0° |
| N6 | C16 | C8 | C9 | 173.0° | 180.0° |
| N6 | C16 | N7 | C17 | 15.3° | 55.2° |
| N6 | C16 | N7 | C20 | 145.0° | 60.3° |
| C15 | N5 | C13 | H17 | 122.0° | 180.0° |
| C15 | N5 | C13 | C14 | 162.1° | 180.0° |
| C15 | N5 | C13 | C12 | 16.4° | 0.0° |
| N5 | C15 | H3 | H4 | 120.0° | 120.0° |
| N5 | C15 | H3 | H5 | 120.0° | 120.0° |
| N5 | C15 | H4 | H5 | 120.0° | 119.9° |
| N5 | C13 | C14 | C12 | 178.6° | 180.0° |
| N5 | C13 | C14 | C9 | 179.8° | 180.0° |
| N5 | C13 | C12 | C11 | 177.0° | 180.0° |
| C13 | N5 | C15 | H3 | 180.0° | 180.0° |
| C13 | N5 | C15 | H4 | 60.0° | 60.0° |
| C13 | N5 | C15 | H5 | 60.0° | 59.9° |
| N5 | C13 | C12 | H15 | 3.0° | 0.0° |
| C13 | C14 | C9 | C8 | 176.8° | 180.0° |
| C13 | C14 | C9 | C10 | 2.2° | 0.0° |
| C14 | C13 | C12 | C11 | 1.6° | 0.0° |
| C14 | C13 | C12 | H15 | 178.4° | 180.0° |
| C13 | C14 | N4 | H16 | 6.1° | 0.1° |
| C14 | C13 | N5 | H17 | 40.0° | 0.0° |
| C14 | C9 | C8 | C16 | 176.1° | 180.0° |
| C14 | C9 | C8 | C10 | 173.1° | 179.9° |
| C9 | C14 | C13 | C12 | 1.7° | 0.0° |
| C14 | C9 | C10 | C11 | 0.4° | 0.0° |
| C14 | C9 | C10 | H2 | 179.6° | 180.0° |
| C9 | C14 | N4 | H16 | 176.0° | 180.0° |
| C16 | C8 | C9 | C10 | 3.0° | 0.1° |
| C8 | C16 | N7 | C17 | 169.3° | 124.8° |
| C8 | C16 | N7 | C20 | 30.4° | 119.7° |
| C9 | C8 | C16 | N7 | 11.7° | 0.0° |
| C8 | C9 | C10 | C11 | 172.0° | 180.0° |
| C8 | C9 | C10 | H2 | 8.0° | 0.1° |
| C16 | N7 | C17 | C20 | 162.1° | 119.6° |
| C16 | N7 | C17 | C18 | 124.5° | 159.0° |
| C16 | N7 | C20 | C19 | 125.7° | 159.0° |
| C16 | N7 | C17 | H6 | 117.0° | 82.1° |
| C16 | N7 | C17 | H7 | 5.9° | 40.2° |
| C16 | N7 | C20 | H8 | 7.2° | 40.3° |
| C16 | N7 | C20 | H9 | 115.9° | 82.1° |
| C13 | C12 | C11 | H15 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 4.3° | 0.0° |
| C13 | C12 | C11 | F1 | 179.3° | 180.0° |
| C12 | C13 | N5 | H17 | 138.5° | 179.9° |
| C9 | C10 | C11 | C12 | 3.7° | 0.0° |
| C9 | C10 | C11 | H2 | 180.0° | 180.0° |
| C9 | C10 | C11 | F1 | 179.9° | 180.0° |
| N7 | C17 | C18 | H6 | 118.5° | 118.8° |
| N7 | C17 | C18 | H7 | 118.6° | 118.8° |
| N7 | C17 | C18 | C21 | 43.4° | 87.2° |
| N7 | C17 | C18 | C19 | 21.4° | 23.9° |
| C17 | N7 | C20 | C19 | 37.1° | 39.4° |
| N7 | C17 | H6 | H7 | 124.2° | 122.4° |
| C17 | N7 | C20 | H8 | 155.5° | 79.3° |
| C17 | N7 | C20 | H9 | 81.3° | 158.3° |
| N7 | C17 | C18 | H18 | 161.2° | 117.3° |
| C20 | N7 | C17 | C18 | 37.6° | 39.4° |
| N7 | C20 | C19 | C18 | 20.8° | 23.8° |
| N7 | C20 | C19 | C21 | 43.1° | 87.2° |
| N7 | C20 | C19 | H8 | 118.4° | 118.7° |
| N7 | C20 | C19 | H9 | 118.4° | 118.9° |
| C20 | N7 | C17 | H6 | 80.9° | 158.3° |
| C20 | N7 | C17 | H7 | 156.2° | 79.4° |
| N7 | C20 | H8 | H9 | 124.5° | 122.5° |
| N7 | C20 | C19 | H19 | 161.9° | 117.3° |
| C17 | C18 | C21 | C19 | 95.5° | 91.7° |
| C17 | C18 | C21 | H18 | 155.3° | 155.0° |
| C17 | C18 | C19 | H18 | 140.0° | 138.4° |
| C17 | C18 | C21 | N8 | 156.5° | 160.7° |
| C17 | C18 | C19 | C20 | 0.3° | 0.0° |
| C18 | C17 | H6 | H7 | 124.1° | 122.4° |
| C17 | C18 | C21 | H10 | 10.5° | 16.0° |
| C17 | C18 | C19 | H19 | 140.8° | 138.4° |
| C12 | C11 | C10 | F1 | 176.2° | 180.0° |
| C12 | C11 | C10 | H2 | 176.3° | 180.0° |
| C10 | C11 | C12 | H15 | 175.7° | 180.0° |
| F1 | C11 | C10 | H2 | 0.1° | 0.0° |
| F1 | C11 | C12 | H15 | 0.7° | 0.0° |
| C21 | C18 | C19 | H18 | 109.6° | 107.5° |
| C18 | C21 | C19 | N8 | 107.7° | 107.6° |
| C18 | C21 | C19 | H10 | 106.5° | 107.6° |
| C18 | C21 | N8 | H10 | 145.6° | 145.3° |
| C18 | C21 | C19 | C20 | 96.0° | 91.7° |
| C21 | C18 | C17 | H6 | 161.9° | 154.0° |
| C21 | C18 | C17 | H7 | 75.1° | 31.6° |
| C21 | C18 | C19 | H19 | 108.8° | 107.5° |
| C18 | C21 | N8 | H20 | 180.0° | 110.8° |
| C18 | C21 | N8 | H21 | 60.0° | 125.3° |
| C18 | C19 | C20 | H19 | 141.1° | 141.1° |
| C19 | C18 | C17 | H6 | 97.1° | 142.6° |
| C19 | C18 | C17 | H7 | 139.9° | 95.0° |
| C18 | C19 | C20 | H8 | 139.3° | 94.9° |
| C18 | C19 | C20 | H9 | 97.6° | 142.7° |
| C19 | C21 | N8 | H10 | 145.3° | 145.4° |
| C21 | C19 | C20 | H19 | 155.0° | 155.5° |
| C21 | C19 | C20 | H8 | 75.4° | 31.5° |
| C21 | C19 | C20 | H9 | 161.5° | 153.9° |
| C19 | C21 | N8 | H20 | 110.9° | 180.0° |
| C19 | C21 | N8 | H21 | 9.1° | 56.1° |
| N8 | C21 | C19 | C20 | 156.4° | 160.7° |
| N8 | C21 | C18 | H18 | 1.1° | 5.7° |
| N8 | C21 | C19 | H19 | 1.3° | 5.7° |
| C21 | N8 | H20 | H21 | 120.0° | 124.0° |
| C19 | C20 | H8 | H9 | 124.4° | 122.4° |
| C20 | C19 | C21 | H10 | 10.5° | 15.9° |
| C20 | C19 | C18 | H18 | 140.3° | 138.4° |
| H3 | C15 | H4 | H5 | 120.0° | 120.1° |
| H3 | C15 | N5 | H17 | 58.0° | 0.1° |
| H4 | C15 | N5 | H17 | 62.1° | 120.0° |
| H5 | C15 | N5 | H17 | 178.0° | 120.1° |
| H6 | C17 | C18 | H18 | 42.7° | 1.5° |
| H7 | C17 | C18 | H18 | 80.2° | 123.9° |
| H8 | C20 | C19 | H19 | 79.7° | 124.0° |
| H9 | C20 | C19 | H19 | 43.4° | 1.6° |
| H10 | C21 | C18 | H18 | 144.9° | 139.0° |
| H10 | C21 | C19 | H19 | 144.5° | 139.1° |
| H10 | C21 | N8 | H20 | 34.4° | 34.6° |
| H10 | C21 | N8 | H21 | 154.4° | 89.4° |
| H11 | C1 | H12 | H13 | 120.0° | 120.0° |
| H18 | C18 | C19 | H19 | 0.8° | 0.0° |
