OFI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.41Å | 1.45Å | Aromatic |
| C1 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C1 | C3 | sing | 1.46Å | 1.48Å | Aromatic |
| C5 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | N6 | sing | 1.37Å | 1.38Å | Aromatic |
| N7 | C3 | doub | 1.31Å | 1.32Å | Aromatic |
| C3 | N8 | sing | 1.40Å | 1.49Å | |
| C9 | C4 | doub | 1.36Å | 1.43Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C10 | doub | 1.39Å | 1.42Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N6 | N7 | sing | 1.40Å | 1.34Å | Aromatic |
| N8 | C11 | sing | 1.35Å | 1.35Å | |
| N8 | HN8 | sing | 0.97Å | 1.00Å | |
| C10 | C9 | sing | 1.40Å | 1.41Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | C10 | sing | 1.48Å | 1.50Å | Aromatic |
| O14 | C11 | doub | 1.21Å | 1.23Å | |
| C11 | C13 | sing | 1.51Å | 1.54Å | |
| C15 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C16 | C12 | sing | 1.39Å | 1.42Å | Aromatic |
| C13 | C17 | sing | 1.53Å | 1.53Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C18 | C15 | sing | 1.38Å | 1.42Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | C16 | doub | 1.38Å | 1.42Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | C20 | sing | 1.53Å | 1.53Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C21 | C18 | doub | 1.39Å | 1.41Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C21 | C19 | sing | 1.39Å | 1.41Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C20 | H20B | sing | 1.09Å | 1.10Å | |
| O22 | C21 | sing | 1.36Å | 1.38Å | |
| O22 | HO22 | sing | 0.97Å | 0.95Å | |
| N6 | HN6 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C4 | 117.1° | 120.0° |
| C2 | C1 | C3 | 105.8° | 106.3° |
| C1 | C2 | C5 | 121.4° | 119.6° |
| C1 | C2 | N6 | 103.9° | 106.8° |
| C4 | C1 | C3 | 137.1° | 133.7° |
| C1 | C4 | C9 | 121.0° | 119.9° |
| C1 | C4 | H4 | 119.5° | 120.1° |
| C1 | C3 | N7 | 106.9° | 107.7° |
| C1 | C3 | N8 | 125.0° | 126.2° |
| C5 | C2 | N6 | 134.7° | 133.6° |
| C2 | C5 | C10 | 121.2° | 119.6° |
| C2 | C5 | H5 | 119.4° | 120.2° |
| C2 | N6 | N7 | 112.9° | 109.1° |
| C2 | N6 | HN6 | 123.6° | 125.4° |
| N7 | C3 | N8 | 128.2° | 126.2° |
| C3 | N7 | N6 | 110.6° | 110.1° |
| C3 | N8 | C11 | 131.0° | 120.0° |
| C3 | N8 | HN8 | 114.5° | 120.0° |
| C9 | C4 | H4 | 119.5° | 120.0° |
| C4 | C9 | C10 | 121.4° | 120.5° |
| C4 | C9 | H9 | 119.3° | 119.8° |
| C10 | C5 | H5 | 119.4° | 120.2° |
| C5 | C10 | C9 | 117.9° | 120.4° |
| C5 | C10 | C12 | 121.4° | 119.8° |
| N7 | N6 | HN6 | 123.6° | 125.5° |
| C11 | N8 | HN8 | 114.5° | 120.0° |
| N8 | C11 | O14 | 126.9° | 120.0° |
| N8 | C11 | C13 | 111.5° | 120.0° |
| C10 | C9 | H9 | 119.3° | 119.7° |
| C9 | C10 | C12 | 120.7° | 119.8° |
| C10 | C12 | C15 | 122.0° | 120.0° |
| C10 | C12 | C16 | 120.0° | 120.1° |
| O14 | C11 | C13 | 121.5° | 120.0° |
| C11 | C13 | C17 | 112.5° | 109.5° |
| C11 | C13 | H13 | 108.5° | 109.4° |
| C11 | C13 | H13A | 108.5° | 109.5° |
| C15 | C12 | C16 | 118.0° | 119.9° |
| C12 | C15 | C18 | 120.9° | 119.9° |
| C12 | C15 | H15 | 119.6° | 120.0° |
| C12 | C16 | C19 | 121.5° | 120.0° |
| C12 | C16 | H16 | 119.3° | 120.0° |
| C17 | C13 | H13 | 108.5° | 109.4° |
| C17 | C13 | H13A | 108.5° | 109.5° |
| C13 | C17 | C20 | 111.8° | 109.5° |
| C13 | C17 | H17 | 108.7° | 109.4° |
| C13 | C17 | H17A | 108.7° | 109.5° |
| H13 | C13 | H13A | 110.5° | 109.5° |
| C18 | C15 | H15 | 119.5° | 120.1° |
| C15 | C18 | C21 | 120.5° | 120.1° |
| C15 | C18 | H18 | 119.8° | 120.0° |
| C19 | C16 | H16 | 119.2° | 120.0° |
| C16 | C19 | C21 | 119.9° | 120.1° |
| C16 | C19 | H19 | 120.0° | 120.0° |
| C20 | C17 | H17 | 108.7° | 109.5° |
| C20 | C17 | H17A | 108.7° | 109.5° |
| C17 | C20 | H20 | 109.5° | 109.5° |
| C17 | C20 | H20A | 109.5° | 109.4° |
| C17 | C20 | H20B | 109.5° | 109.4° |
| H17 | C17 | H17A | 110.2° | 109.4° |
| C21 | C18 | H18 | 119.7° | 119.9° |
| C18 | C21 | C19 | 119.2° | 120.1° |
| C18 | C21 | O22 | 119.3° | 119.9° |
| C21 | C19 | H19 | 120.1° | 119.9° |
| C19 | C21 | O22 | 121.5° | 120.0° |
| H20 | C20 | H20A | 109.5° | 109.5° |
| H20 | C20 | H20B | 109.5° | 109.5° |
| H20A | C20 | H20B | 109.5° | 109.5° |
| C21 | O22 | HO22 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C4 | C3 | 179.2° | 179.6° |
| C1 | C2 | C5 | N6 | 179.9° | 180.0° |
| C2 | C1 | C3 | N7 | 0.5° | 0.0° |
| C2 | C1 | C3 | N8 | 179.3° | 180.0° |
| C2 | C1 | C4 | C9 | 0.0° | 0.0° |
| C2 | C1 | C4 | H4 | 180.0° | 180.0° |
| C1 | C2 | C5 | C10 | 0.4° | 0.0° |
| C1 | C2 | C5 | H5 | 179.6° | 180.0° |
| C1 | C2 | N6 | N7 | 0.4° | 0.4° |
| C1 | C2 | N6 | HN6 | 179.6° | 180.0° |
| C4 | C1 | C2 | C5 | 0.1° | 0.0° |
| C4 | C1 | C2 | N6 | 180.0° | 180.0° |
| C4 | C1 | C3 | N7 | 179.8° | 179.7° |
| C4 | C1 | C3 | N8 | 0.0° | 0.3° |
| C1 | C4 | C9 | H4 | 180.0° | 180.0° |
| C1 | C4 | C9 | C10 | 0.3° | 0.0° |
| C1 | C4 | C9 | H9 | 179.8° | 180.0° |
| C3 | C1 | C2 | C5 | 179.6° | 179.8° |
| C3 | C1 | C2 | N6 | 0.5° | 0.3° |
| C1 | C3 | N7 | N8 | 179.8° | 180.0° |
| C3 | C1 | C4 | C9 | 179.3° | 179.7° |
| C3 | C1 | C4 | H4 | 0.7° | 0.3° |
| C1 | C3 | N7 | N6 | 0.3° | 0.2° |
| C1 | C3 | N8 | C11 | 41.9° | 180.0° |
| C1 | C3 | N8 | HN8 | 138.2° | 0.0° |
| C2 | C5 | C10 | H5 | 180.0° | 180.0° |
| C5 | C2 | N6 | N7 | 179.7° | 179.7° |
| C2 | C5 | C10 | C9 | 0.5° | 0.0° |
| C2 | C5 | C10 | C12 | 178.9° | 180.0° |
| C5 | C2 | N6 | HN6 | 0.3° | 0.0° |
| C2 | N6 | N7 | C3 | 0.1° | 0.4° |
| N6 | C2 | C5 | C10 | 179.7° | 180.0° |
| N6 | C2 | C5 | H5 | 0.3° | 0.0° |
| C2 | N6 | N7 | HN6 | 180.0° | 179.7° |
| N7 | C3 | N8 | C11 | 138.4° | 0.0° |
| N7 | C3 | N8 | HN8 | 41.6° | 180.0° |
| C3 | N7 | N6 | HN6 | 179.9° | 180.0° |
| N8 | C3 | N7 | N6 | 179.5° | 179.8° |
| C3 | N8 | C11 | HN8 | 180.0° | 180.0° |
| C3 | N8 | C11 | O14 | 0.0° | 0.0° |
| C3 | N8 | C11 | C13 | 179.2° | 179.9° |
| C4 | C9 | C10 | C5 | 0.5° | 0.0° |
| C4 | C9 | C10 | H9 | 180.0° | 180.0° |
| C4 | C9 | C10 | C12 | 178.9° | 180.0° |
| H4 | C4 | C9 | C10 | 179.7° | 180.0° |
| H4 | C4 | C9 | H9 | 0.2° | 0.0° |
| C5 | C10 | C9 | C12 | 179.4° | 180.0° |
| C5 | C10 | C9 | H9 | 179.5° | 180.0° |
| C5 | C10 | C12 | C15 | 89.6° | 180.0° |
| C5 | C10 | C12 | C16 | 90.6° | 0.3° |
| H5 | C5 | C10 | C9 | 179.5° | 180.0° |
| H5 | C5 | C10 | C12 | 1.1° | 0.0° |
| N8 | C11 | O14 | C13 | 179.2° | 179.9° |
| N8 | C11 | C13 | C17 | 130.1° | 180.0° |
| N8 | C11 | C13 | H13 | 10.1° | 60.1° |
| N8 | C11 | C13 | H13A | 109.9° | 59.9° |
| HN8 | N8 | C11 | O14 | 180.0° | 180.0° |
| HN8 | N8 | C11 | C13 | 0.8° | 0.0° |
| C9 | C10 | C12 | C15 | 91.0° | 0.0° |
| C9 | C10 | C12 | C16 | 88.9° | 179.7° |
| H9 | C9 | C10 | C12 | 1.0° | 0.0° |
| C10 | C12 | C15 | C16 | 179.8° | 179.7° |
| C10 | C12 | C15 | C18 | 179.7° | 180.0° |
| C10 | C12 | C15 | H15 | 0.3° | 0.1° |
| C10 | C12 | C16 | C19 | 179.7° | 180.0° |
| C10 | C12 | C16 | H16 | 0.3° | 0.1° |
| O14 | C11 | C13 | C17 | 50.6° | 0.1° |
| O14 | C11 | C13 | H13 | 170.6° | 120.0° |
| O14 | C11 | C13 | H13A | 69.4° | 120.0° |
| C11 | C13 | C17 | H13 | 120.0° | 119.9° |
| C11 | C13 | C17 | H13A | 120.0° | 120.1° |
| C11 | C13 | H13 | H13A | 118.8° | 120.0° |
| C11 | C13 | C17 | C20 | 179.9° | 180.0° |
| C11 | C13 | C17 | H17 | 59.9° | 60.0° |
| C11 | C13 | C17 | H17A | 60.1° | 59.9° |
| C12 | C15 | C18 | H15 | 180.0° | 180.0° |
| C15 | C12 | C16 | C19 | 0.1° | 0.3° |
| C15 | C12 | C16 | H16 | 179.9° | 179.8° |
| C12 | C15 | C18 | C21 | 0.0° | 0.0° |
| C12 | C15 | C18 | H18 | 180.0° | 180.0° |
| C16 | C12 | C15 | C18 | 0.1° | 0.3° |
| C16 | C12 | C15 | H15 | 179.9° | 179.7° |
| C12 | C16 | C19 | H16 | 180.0° | 180.0° |
| C12 | C16 | C19 | C21 | 0.0° | 0.0° |
| C12 | C16 | C19 | H19 | 180.0° | 180.0° |
| C17 | C13 | H13 | H13A | 118.8° | 120.0° |
| C13 | C17 | C20 | H17 | 120.0° | 120.0° |
| C13 | C17 | C20 | H17A | 120.0° | 120.0° |
| C13 | C17 | H17 | H17A | 119.0° | 119.9° |
| C13 | C17 | C20 | H20 | 180.0° | 60.0° |
| C13 | C17 | C20 | H20A | 60.0° | 60.0° |
| C13 | C17 | C20 | H20B | 60.0° | 179.9° |
| H13 | C13 | C17 | C20 | 60.1° | 60.0° |
| H13 | C13 | C17 | H17 | 179.9° | 179.9° |
| H13 | C13 | C17 | H17A | 59.9° | 60.0° |
| H13A | C13 | C17 | C20 | 59.9° | 60.0° |
| H13A | C13 | C17 | H17 | 60.1° | 60.1° |
| H13A | C13 | C17 | H17A | 179.9° | 180.0° |
| C15 | C18 | C21 | H18 | 180.0° | 180.0° |
| C15 | C18 | C21 | C19 | 0.1° | 0.3° |
| C15 | C18 | C21 | O22 | 179.8° | 180.0° |
| H15 | C15 | C18 | C21 | 180.0° | 180.0° |
| H15 | C15 | C18 | H18 | 0.0° | 0.0° |
| C16 | C19 | C21 | C18 | 0.1° | 0.3° |
| C16 | C19 | C21 | H19 | 180.0° | 180.0° |
| C16 | C19 | C21 | O22 | 179.8° | 180.0° |
| H16 | C16 | C19 | C21 | 180.0° | 180.0° |
| H16 | C16 | C19 | H19 | 0.0° | 0.0° |
| C20 | C17 | H17 | H17A | 119.0° | 120.1° |
| C17 | C20 | H20 | H20A | 120.0° | 120.0° |
| C17 | C20 | H20 | H20B | 120.0° | 120.0° |
| C17 | C20 | H20A | H20B | 120.0° | 120.0° |
| H17 | C17 | C20 | H20 | 60.0° | 180.0° |
| H17 | C17 | C20 | H20A | 180.0° | 60.0° |
| H17 | C17 | C20 | H20B | 60.0° | 60.0° |
| H17A | C17 | C20 | H20 | 60.0° | 60.0° |
| H17A | C17 | C20 | H20A | 60.0° | 180.0° |
| H17A | C17 | C20 | H20B | 180.0° | 60.0° |
| C18 | C21 | C19 | O22 | 179.9° | 179.8° |
| C18 | C21 | C19 | H19 | 179.9° | 179.7° |
| C18 | C21 | O22 | HO22 | 180.0° | 90.1° |
| H18 | C18 | C21 | C19 | 179.9° | 179.7° |
| H18 | C18 | C21 | O22 | 0.2° | 0.0° |
| C19 | C21 | O22 | HO22 | 0.1° | 89.7° |
| H19 | C19 | C21 | O22 | 0.2° | 0.0° |
| H20 | C20 | H20A | H20B | 120.0° | 120.1° |
