FMJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.48Å | 1.41Å | Aromatic |
| C1 | C3 | sing | 1.48Å | 1.49Å | Aromatic |
| C1 | N4 | doub | 1.31Å | 1.37Å | Aromatic |
| C2 | C5 | sing | 1.48Å | 1.49Å | Aromatic |
| C2 | C6 | doub | 1.37Å | 1.48Å | Aromatic |
| C3 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | N10 | doub | 1.33Å | 1.35Å | Aromatic |
| C5 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C12 | sing | 1.51Å | 1.51Å | |
| C6 | O9 | sing | 1.34Å | 1.35Å | Aromatic |
| C14 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | N18 | sing | 1.32Å | 1.34Å | Aromatic |
| C16 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| N19 | C15 | sing | 1.38Å | 1.36Å | |
| C15 | N10 | sing | 1.32Å | 1.36Å | Aromatic |
| C15 | N18 | doub | 1.32Å | 1.35Å | Aromatic |
| O9 | N4 | sing | 1.21Å | 1.44Å | Aromatic |
| C17 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| N19 | HN19 | sing | 0.97Å | 1.00Å | |
| N19 | HN1A | sing | 0.97Å | 1.00Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 127.3° | 127.5° |
| C2 | C1 | N4 | 110.1° | 105.1° |
| C1 | C2 | C5 | 129.5° | 128.5° |
| C1 | C2 | C6 | 105.7° | 103.0° |
| C3 | C1 | N4 | 122.6° | 127.4° |
| C1 | C3 | C8 | 121.0° | 120.2° |
| C1 | C3 | C7 | 119.0° | 120.1° |
| C1 | N4 | O9 | 107.4° | 112.0° |
| C5 | C2 | C6 | 124.9° | 128.6° |
| C2 | C5 | N10 | 119.5° | 120.5° |
| C2 | C5 | C11 | 121.3° | 120.5° |
| C2 | C6 | C12 | 135.6° | 126.7° |
| C2 | C6 | O9 | 106.9° | 106.6° |
| C8 | C3 | C7 | 120.0° | 119.7° |
| C3 | C8 | C14 | 119.9° | 119.9° |
| C3 | C8 | H8 | 120.1° | 120.0° |
| C3 | C7 | C13 | 120.1° | 119.9° |
| C3 | C7 | H7 | 119.9° | 120.1° |
| N10 | C5 | C11 | 119.2° | 119.0° |
| C5 | N10 | C15 | 120.5° | 120.6° |
| C5 | C11 | C16 | 119.1° | 118.4° |
| C5 | C11 | H11 | 120.4° | 120.8° |
| C12 | C6 | O9 | 117.5° | 126.7° |
| C6 | C12 | H12 | 109.5° | 109.4° |
| C6 | C12 | H12A | 109.5° | 109.4° |
| C6 | C12 | H12B | 109.5° | 109.5° |
| C6 | O9 | N4 | 110.0° | 113.3° |
| C8 | C14 | C17 | 120.0° | 120.1° |
| C8 | C14 | H14 | 120.0° | 119.9° |
| C14 | C8 | H8 | 120.1° | 120.1° |
| C14 | C17 | C13 | 120.1° | 120.2° |
| C17 | C14 | H14 | 120.0° | 120.0° |
| C14 | C17 | H17 | 119.9° | 119.9° |
| N18 | C16 | C11 | 119.7° | 119.3° |
| C16 | N18 | C15 | 120.8° | 121.0° |
| N18 | C16 | H16 | 120.2° | 120.4° |
| C11 | C16 | H16 | 120.1° | 120.3° |
| C16 | C11 | H11 | 120.4° | 120.8° |
| N19 | C15 | N10 | 119.8° | 119.2° |
| N19 | C15 | N18 | 119.6° | 119.2° |
| C15 | N19 | HN19 | 109.5° | 120.0° |
| C15 | N19 | HN1A | 109.5° | 120.0° |
| N10 | C15 | N18 | 120.6° | 121.7° |
| C17 | C13 | C7 | 119.9° | 120.1° |
| C13 | C17 | H17 | 119.9° | 119.9° |
| C17 | C13 | H13 | 120.1° | 119.9° |
| C7 | C13 | H13 | 120.1° | 120.0° |
| C13 | C7 | H7 | 119.9° | 120.0° |
| HN19 | N19 | HN1A | 109.4° | 120.0° |
| H12 | C12 | H12A | 109.4° | 109.5° |
| H12 | C12 | H12B | 109.5° | 109.5° |
| H12A | C12 | H12B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | N4 | 179.4° | 179.6° |
| C1 | C2 | C5 | C6 | 179.4° | 180.0° |
| C2 | C1 | C3 | C8 | 50.1° | 145.0° |
| C2 | C1 | C3 | C7 | 130.6° | 35.2° |
| C1 | C2 | C5 | N10 | 129.1° | 47.1° |
| C1 | C2 | C5 | C11 | 51.5° | 132.7° |
| C1 | C2 | C6 | C12 | 179.7° | 180.0° |
| C1 | C2 | C6 | O9 | 0.1° | 0.1° |
| C2 | C1 | N4 | O9 | 0.5° | 0.4° |
| C3 | C1 | C2 | C5 | 0.7° | 0.0° |
| C3 | C1 | C2 | C6 | 179.8° | 180.0° |
| C1 | C3 | C8 | C7 | 179.3° | 179.8° |
| C1 | C3 | C8 | C14 | 179.7° | 180.0° |
| C3 | C1 | N4 | O9 | 180.0° | 179.9° |
| C1 | C3 | C7 | C13 | 179.7° | 180.0° |
| C1 | C3 | C8 | H8 | 0.2° | 0.0° |
| C1 | C3 | C7 | H7 | 0.3° | 0.1° |
| N4 | C1 | C2 | C5 | 179.8° | 179.7° |
| N4 | C1 | C2 | C6 | 0.4° | 0.3° |
| N4 | C1 | C3 | C8 | 130.5° | 34.7° |
| N4 | C1 | C3 | C7 | 48.8° | 145.1° |
| C1 | N4 | O9 | C6 | 0.4° | 0.4° |
| C2 | C5 | N10 | C11 | 179.4° | 179.8° |
| C5 | C2 | C6 | C12 | 0.2° | 0.0° |
| C5 | C2 | C6 | O9 | 179.6° | 180.0° |
| C2 | C5 | C11 | C16 | 179.8° | 180.0° |
| C2 | C5 | N10 | C15 | 179.7° | 180.0° |
| C2 | C5 | C11 | H11 | 0.3° | 0.0° |
| C6 | C2 | C5 | N10 | 50.3° | 132.9° |
| C6 | C2 | C5 | C11 | 129.1° | 47.3° |
| C2 | C6 | C12 | O9 | 179.8° | 180.0° |
| C2 | C6 | O9 | N4 | 0.2° | 0.2° |
| C2 | C6 | C12 | H12 | 93.5° | 84.9° |
| C2 | C6 | C12 | H12A | 146.5° | 155.1° |
| C2 | C6 | C12 | H12B | 26.6° | 35.1° |
| C3 | C8 | C14 | H8 | 180.0° | 180.0° |
| C3 | C8 | C14 | C17 | 0.4° | 0.0° |
| C8 | C3 | C7 | C13 | 0.4° | 0.2° |
| C3 | C8 | C14 | H14 | 179.6° | 180.0° |
| C8 | C3 | C7 | H7 | 179.7° | 179.7° |
| C7 | C3 | C8 | C14 | 0.4° | 0.2° |
| C3 | C7 | C13 | C17 | 0.2° | 0.1° |
| C3 | C7 | C13 | H7 | 180.0° | 179.9° |
| C7 | C3 | C8 | H8 | 179.5° | 179.8° |
| C3 | C7 | C13 | H13 | 179.8° | 179.7° |
| N10 | C5 | C11 | C16 | 0.3° | 0.3° |
| C5 | N10 | C15 | N19 | 180.0° | 179.9° |
| C5 | N10 | C15 | N18 | 0.2° | 0.0° |
| N10 | C5 | C11 | H11 | 179.7° | 179.8° |
| C5 | C11 | C16 | N18 | 0.0° | 0.0° |
| C5 | C11 | C16 | H11 | 180.0° | 180.0° |
| C11 | C5 | N10 | C15 | 0.3° | 0.2° |
| C5 | C11 | C16 | H16 | 180.0° | 179.7° |
| C12 | C6 | O9 | N4 | 179.9° | 179.8° |
| C6 | C12 | H12 | H12A | 120.0° | 120.0° |
| C6 | C12 | H12 | H12B | 120.0° | 120.0° |
| C6 | C12 | H12A | H12B | 120.0° | 120.0° |
| O9 | C6 | C12 | H12 | 86.7° | 95.1° |
| O9 | C6 | C12 | H12A | 33.3° | 24.9° |
| O9 | C6 | C12 | H12B | 153.3° | 144.9° |
| C8 | C14 | C17 | H14 | 180.0° | 180.0° |
| C8 | C14 | C17 | C13 | 0.2° | 0.3° |
| C8 | C14 | C17 | H17 | 179.7° | 180.0° |
| C14 | C17 | C13 | H17 | 180.0° | 179.8° |
| C14 | C17 | C13 | C7 | 0.2° | 0.3° |
| C17 | C14 | C8 | H8 | 179.6° | 180.0° |
| C14 | C17 | C13 | H13 | 179.9° | 179.9° |
| N18 | C16 | C11 | H16 | 180.0° | 179.7° |
| C16 | N18 | C15 | N19 | 179.6° | 179.7° |
| C16 | N18 | C15 | N10 | 0.6° | 0.3° |
| N18 | C16 | C11 | H11 | 179.9° | 180.0° |
| C11 | C16 | N18 | C15 | 0.5° | 0.2° |
| N19 | C15 | N10 | N18 | 179.9° | 180.0° |
| C15 | N19 | HN19 | HN1A | 120.0° | 180.0° |
| N10 | C15 | N19 | HN19 | 103.5° | 0.0° |
| N10 | C15 | N19 | HN1A | 16.5° | 180.0° |
| C15 | N18 | C16 | H16 | 179.5° | 180.0° |
| N18 | C15 | N19 | HN19 | 76.6° | 180.0° |
| N18 | C15 | N19 | HN1A | 163.4° | 0.0° |
| C17 | C13 | C7 | H13 | 180.0° | 179.6° |
| C13 | C17 | C14 | H14 | 179.8° | 179.7° |
| C17 | C13 | C7 | H7 | 179.8° | 180.0° |
| C7 | C13 | C17 | H17 | 179.8° | 179.9° |
| H14 | C14 | C8 | H8 | 0.4° | 0.0° |
| H14 | C14 | C17 | H17 | 0.3° | 0.1° |
| H16 | C16 | C11 | H11 | 0.1° | 0.3° |
| H12 | C12 | H12A | H12B | 120.0° | 120.0° |
| H17 | C17 | C13 | H13 | 0.2° | 0.3° |
| H13 | C13 | C7 | H7 | 0.2° | 0.4° |
