F03
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | O3 | doub | 1.21Å | 1.22Å | |
| C2 | N4 | sing | 1.35Å | 1.34Å | |
| N4 | C5 | sing | 1.38Å | 1.36Å | |
| C5 | N6 | sing | 1.36Å | 1.36Å | |
| C5 | N15 | doub | 1.31Å | 1.31Å | |
| N6 | C7 | sing | 1.35Å | 1.37Å | |
| C7 | O8 | doub | 1.22Å | 1.21Å | |
| C7 | C9 | sing | 1.47Å | 1.49Å | |
| C9 | C10 | sing | 1.39Å | 1.43Å | Aromatic |
| C9 | C14 | doub | 1.41Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.37Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.37Å | 1.44Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.41Å | Aromatic |
| C14 | N15 | sing | 1.35Å | 1.40Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| N4 | H4 | sing | 0.97Å | 1.00Å | |
| N6 | H6 | sing | 0.97Å | 1.00Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | O3 | 122.8° | 120.0° |
| C1 | C2 | N4 | 110.7° | 120.0° |
| C2 | C1 | H11C | 109.5° | 109.4° |
| C2 | C1 | H12C | 109.4° | 109.5° |
| C2 | C1 | H13C | 109.4° | 109.5° |
| O3 | C2 | N4 | 126.4° | 120.0° |
| C2 | N4 | C5 | 126.7° | 120.0° |
| C2 | N4 | H4 | 116.7° | 120.0° |
| N4 | C5 | N6 | 117.4° | 118.4° |
| N4 | C5 | N15 | 119.3° | 118.4° |
| C5 | N4 | H4 | 116.6° | 120.0° |
| N6 | C5 | N15 | 123.3° | 123.1° |
| C5 | N6 | C7 | 122.6° | 120.5° |
| C5 | N6 | H6 | 118.7° | 119.7° |
| C5 | N15 | C14 | 118.7° | 121.6° |
| N6 | C7 | O8 | 123.0° | 121.3° |
| N6 | C7 | C9 | 116.3° | 117.5° |
| C7 | N6 | H6 | 118.7° | 119.7° |
| O8 | C7 | C9 | 120.6° | 121.2° |
| C7 | C9 | C10 | 121.0° | 121.9° |
| C7 | C9 | C14 | 117.0° | 118.2° |
| C10 | C9 | C14 | 122.0° | 119.9° |
| C9 | C10 | C11 | 120.7° | 119.5° |
| C9 | C10 | H10 | 119.6° | 120.3° |
| C9 | C14 | C13 | 117.7° | 119.3° |
| C9 | C14 | N15 | 122.1° | 119.1° |
| C10 | C11 | C12 | 117.9° | 120.8° |
| C11 | C10 | H10 | 119.6° | 120.3° |
| C10 | C11 | H11 | 121.0° | 119.6° |
| C11 | C12 | C13 | 121.3° | 121.0° |
| C12 | C11 | H11 | 121.1° | 119.7° |
| C11 | C12 | H12 | 119.4° | 119.5° |
| C12 | C13 | C14 | 120.3° | 119.7° |
| C13 | C12 | H12 | 119.4° | 119.5° |
| C12 | C13 | H13 | 119.8° | 120.2° |
| C13 | C14 | N15 | 120.2° | 121.7° |
| C14 | C13 | H13 | 119.9° | 120.2° |
| H11C | C1 | H12C | 109.5° | 109.4° |
| H11C | C1 | H13C | 109.5° | 109.4° |
| H12C | C1 | H13C | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | O3 | N4 | 179.6° | 179.9° |
| C1 | C2 | N4 | C5 | 179.4° | 180.0° |
| C2 | C1 | H11C | H12C | 120.0° | 120.0° |
| C2 | C1 | H11C | H13C | 120.0° | 120.0° |
| C2 | C1 | H12C | H13C | 120.0° | 120.1° |
| C1 | C2 | N4 | H4 | 0.6° | 0.0° |
| O3 | C2 | N4 | C5 | 1.0° | 0.0° |
| O3 | C2 | C1 | H11C | 0.8° | 90.0° |
| O3 | C2 | C1 | H12C | 120.8° | 150.0° |
| O3 | C2 | C1 | H13C | 119.2° | 30.0° |
| O3 | C2 | N4 | H4 | 179.0° | 179.9° |
| C2 | N4 | C5 | H4 | 180.0° | 180.0° |
| C2 | N4 | C5 | N6 | 13.4° | 180.0° |
| C2 | N4 | C5 | N15 | 164.1° | 0.3° |
| N4 | C2 | C1 | H11C | 179.6° | 90.0° |
| N4 | C2 | C1 | H12C | 59.6° | 29.9° |
| N4 | C2 | C1 | H13C | 60.4° | 150.0° |
| N4 | C5 | N6 | N15 | 177.3° | 179.6° |
| N4 | C5 | N6 | C7 | 177.7° | 180.0° |
| N4 | C5 | N15 | C14 | 176.6° | 179.8° |
| N4 | C5 | N6 | H6 | 2.3° | 0.2° |
| C5 | N6 | C7 | H6 | 180.0° | 179.9° |
| C5 | N6 | C7 | O8 | 179.7° | 180.0° |
| C5 | N6 | C7 | C9 | 0.8° | 0.0° |
| N6 | C5 | N15 | C14 | 0.6° | 0.6° |
| N6 | C5 | N4 | H4 | 166.6° | 0.1° |
| N15 | C5 | N6 | C7 | 0.4° | 0.3° |
| C5 | N15 | C14 | C9 | 1.3° | 0.5° |
| C5 | N15 | C14 | C13 | 179.0° | 179.7° |
| N15 | C5 | N4 | H4 | 16.0° | 179.8° |
| N15 | C5 | N6 | H6 | 179.6° | 179.8° |
| N6 | C7 | O8 | C9 | 179.4° | 180.0° |
| N6 | C7 | C9 | C10 | 179.5° | 179.9° |
| N6 | C7 | C9 | C14 | 0.2° | 0.0° |
| O8 | C7 | C9 | C10 | 0.0° | 0.1° |
| O8 | C7 | C9 | C14 | 179.7° | 180.0° |
| O8 | C7 | N6 | H6 | 0.3° | 0.1° |
| C7 | C9 | C10 | C14 | 179.6° | 179.9° |
| C7 | C9 | C10 | C11 | 179.3° | 180.0° |
| C7 | C9 | C14 | C13 | 179.5° | 180.0° |
| C7 | C9 | C14 | N15 | 0.8° | 0.2° |
| C9 | C7 | N6 | H6 | 179.2° | 179.9° |
| C7 | C9 | C10 | H10 | 0.7° | 0.1° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.4° | 0.0° |
| C10 | C9 | C14 | C13 | 0.2° | 0.0° |
| C10 | C9 | C14 | N15 | 179.5° | 179.7° |
| C9 | C10 | C11 | H11 | 179.5° | 180.0° |
| C14 | C9 | C10 | C11 | 0.4° | 0.0° |
| C9 | C14 | C13 | C12 | 0.8° | 0.0° |
| C9 | C14 | C13 | N15 | 179.7° | 179.8° |
| C14 | C9 | C10 | H10 | 179.6° | 180.0° |
| C9 | C14 | C13 | H13 | 179.2° | 179.9° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 1.4° | 0.0° |
| C10 | C11 | C12 | H12 | 178.6° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 1.6° | 0.0° |
| C12 | C11 | C10 | H10 | 179.6° | 180.0° |
| C11 | C12 | C13 | H13 | 178.4° | 179.9° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | N15 | 179.5° | 179.7° |
| C13 | C12 | C11 | H11 | 178.6° | 180.0° |
| C14 | C13 | C12 | H12 | 178.4° | 180.0° |
| N15 | C14 | C13 | H13 | 0.5° | 0.3° |
| H11C | C1 | H12C | H13C | 120.0° | 119.9° |
| H10 | C10 | C11 | H11 | 0.4° | 0.0° |
| H11 | C11 | C12 | H12 | 1.4° | 0.0° |
| H12 | C12 | C13 | H13 | 1.6° | 0.0° |
