MFR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.41Å | Aromatic |
| C3 | N1 | sing | 1.32Å | 1.35Å | Aromatic |
| C1 | C10 | doub | 1.40Å | 1.49Å | Aromatic |
| C1 | O1 | sing | 1.36Å | 1.37Å | |
| C11 | C14 | sing | 1.40Å | 1.41Å | Aromatic |
| C11 | N5 | doub | 1.33Å | 1.36Å | Aromatic |
| C11 | C9 | sing | 1.48Å | 1.50Å | Aromatic |
| N6 | C12 | sing | 1.38Å | 1.36Å | |
| C12 | N7 | doub | 1.33Å | 1.37Å | Aromatic |
| C12 | N5 | sing | 1.32Å | 1.35Å | Aromatic |
| N7 | C13 | sing | 1.32Å | 1.35Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C8 | doub | 1.36Å | 1.51Å | Aromatic |
| C9 | C10 | sing | 1.47Å | 1.45Å | Aromatic |
| C8 | N2 | sing | 1.36Å | 1.37Å | Aromatic |
| N2 | C4 | sing | 1.38Å | 1.36Å | Aromatic |
| C10 | C4 | sing | 1.40Å | 1.46Å | Aromatic |
| O1 | C15 | sing | 1.43Å | 1.43Å | |
| C4 | N1 | doub | 1.33Å | 1.36Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N6 | HN6 | sing | 0.97Å | 1.00Å | |
| N6 | HN6A | sing | 0.97Å | 1.00Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C15 | H15B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C1 | 122.5° | 119.3° |
| C2 | C3 | N1 | 123.1° | 121.6° |
| C3 | C2 | H2 | 118.8° | 120.4° |
| C2 | C3 | H3 | 118.4° | 119.2° |
| C2 | C1 | C10 | 115.2° | 117.9° |
| C2 | C1 | O1 | 123.4° | 121.1° |
| C1 | C2 | H2 | 118.8° | 120.3° |
| C3 | N1 | C4 | 118.7° | 121.8° |
| N1 | C3 | H3 | 118.5° | 119.2° |
| C10 | C1 | O1 | 121.3° | 121.0° |
| C1 | C10 | C9 | 134.0° | 134.3° |
| C1 | C10 | C4 | 117.8° | 119.5° |
| C1 | O1 | C15 | 122.6° | 117.0° |
| C14 | C11 | N5 | 118.5° | 119.0° |
| C14 | C11 | C9 | 123.3° | 120.5° |
| C11 | C14 | C13 | 118.3° | 118.4° |
| C11 | C14 | H14 | 120.8° | 120.8° |
| N5 | C11 | C9 | 117.4° | 120.5° |
| C11 | N5 | C12 | 122.1° | 120.6° |
| C11 | C9 | C8 | 119.1° | 126.8° |
| C11 | C9 | C10 | 133.6° | 126.8° |
| N6 | C12 | N7 | 121.5° | 119.1° |
| N6 | C12 | N5 | 118.6° | 119.2° |
| C12 | N6 | HN6 | 109.5° | 120.0° |
| C12 | N6 | HN6A | 109.5° | 120.0° |
| N7 | C12 | N5 | 119.9° | 121.7° |
| C12 | N7 | C13 | 120.5° | 121.0° |
| N7 | C13 | C14 | 120.3° | 119.3° |
| N7 | C13 | H13 | 119.9° | 120.4° |
| C14 | C13 | H13 | 119.8° | 120.3° |
| C13 | C14 | H14 | 120.8° | 120.8° |
| C8 | C9 | C10 | 103.6° | 106.5° |
| C9 | C8 | N2 | 108.6° | 109.7° |
| C9 | C8 | H8 | 125.7° | 125.1° |
| C9 | C10 | C4 | 107.4° | 106.2° |
| C8 | N2 | C4 | 111.0° | 110.4° |
| N2 | C8 | H8 | 125.7° | 125.2° |
| C8 | N2 | HN2 | 124.5° | 124.8° |
| N2 | C4 | C10 | 108.7° | 107.3° |
| N2 | C4 | N1 | 128.6° | 132.9° |
| C4 | N2 | HN2 | 124.5° | 124.8° |
| C10 | C4 | N1 | 122.6° | 119.8° |
| O1 | C15 | H15 | 109.5° | 109.5° |
| O1 | C15 | H15A | 109.5° | 109.5° |
| O1 | C15 | H15B | 109.5° | 109.5° |
| HN6 | N6 | HN6A | 109.4° | 120.0° |
| H15 | C15 | H15A | 109.4° | 109.4° |
| H15 | C15 | H15B | 109.5° | 109.4° |
| H15A | C15 | H15B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C1 | H2 | 180.0° | 179.8° |
| C2 | C3 | N1 | H3 | 180.0° | 180.0° |
| C3 | C2 | C1 | C10 | 1.9° | 0.0° |
| C3 | C2 | C1 | O1 | 179.8° | 180.0° |
| C2 | C3 | N1 | C4 | 0.8° | 0.1° |
| C1 | C2 | C3 | N1 | 0.2° | 0.0° |
| C2 | C1 | C10 | O1 | 178.3° | 179.9° |
| C2 | C1 | C10 | C9 | 171.9° | 179.9° |
| C2 | C1 | C10 | C4 | 3.3° | 0.0° |
| C2 | C1 | O1 | C15 | 3.0° | 0.1° |
| C1 | C2 | C3 | H3 | 179.8° | 180.0° |
| C3 | N1 | C4 | N2 | 179.8° | 180.0° |
| C3 | N1 | C4 | C10 | 0.8° | 0.1° |
| N1 | C3 | C2 | H2 | 179.8° | 179.8° |
| C1 | C10 | C9 | C11 | 25.4° | 0.1° |
| C1 | C10 | C9 | C8 | 177.6° | 180.0° |
| C1 | C10 | C9 | C4 | 169.4° | 179.9° |
| C1 | C10 | C4 | N2 | 177.5° | 180.0° |
| C10 | C1 | O1 | C15 | 178.8° | 180.0° |
| C1 | C10 | C4 | N1 | 2.9° | 0.1° |
| C10 | C1 | C2 | H2 | 178.1° | 179.7° |
| O1 | C1 | C10 | C9 | 9.8° | 0.0° |
| O1 | C1 | C10 | C4 | 178.3° | 179.9° |
| O1 | C1 | C2 | H2 | 0.2° | 0.2° |
| C1 | O1 | C15 | H15 | 37.0° | 60.0° |
| C1 | O1 | C15 | H15A | 83.0° | 59.9° |
| C1 | O1 | C15 | H15B | 157.0° | 180.0° |
| C14 | C11 | N5 | C9 | 169.7° | 179.7° |
| C14 | C11 | N5 | C12 | 5.8° | 0.1° |
| C11 | C14 | C13 | N7 | 4.5° | 0.0° |
| C11 | C14 | C13 | H14 | 180.0° | 180.0° |
| C14 | C11 | C9 | C8 | 167.5° | 0.0° |
| C14 | C11 | C9 | C10 | 38.3° | 180.0° |
| C11 | C14 | C13 | H13 | 175.5° | 179.9° |
| C11 | N5 | C12 | N6 | 176.9° | 180.0° |
| C11 | N5 | C12 | N7 | 3.1° | 0.1° |
| N5 | C11 | C14 | C13 | 6.4° | 0.0° |
| N5 | C11 | C9 | C8 | 1.6° | 179.8° |
| N5 | C11 | C9 | C10 | 152.6° | 0.3° |
| N5 | C11 | C14 | H14 | 173.6° | 180.0° |
| C9 | C11 | N5 | C12 | 175.5° | 179.7° |
| C9 | C11 | C14 | C13 | 175.4° | 179.7° |
| C11 | C9 | C8 | C10 | 161.1° | 179.9° |
| C11 | C9 | C8 | N2 | 168.9° | 179.9° |
| C11 | C9 | C10 | C4 | 165.2° | 180.0° |
| C9 | C11 | C14 | H14 | 4.6° | 0.3° |
| C11 | C9 | C8 | H8 | 11.1° | 0.0° |
| N6 | C12 | N7 | N5 | 180.0° | 179.9° |
| N6 | C12 | N7 | C13 | 179.0° | 180.0° |
| C12 | N6 | HN6 | HN6A | 120.0° | 179.9° |
| C12 | N7 | C13 | C14 | 1.7° | 0.0° |
| N7 | C12 | N6 | HN6 | 29.2° | 0.0° |
| N7 | C12 | N6 | HN6A | 149.2° | 180.0° |
| C12 | N7 | C13 | H13 | 178.3° | 180.0° |
| N5 | C12 | N7 | C13 | 0.9° | 0.1° |
| N5 | C12 | N6 | HN6 | 150.8° | 179.9° |
| N5 | C12 | N6 | HN6A | 30.8° | 0.1° |
| N7 | C13 | C14 | H13 | 180.0° | 179.9° |
| N7 | C13 | C14 | H14 | 175.5° | 180.0° |
| C9 | C8 | N2 | H8 | 180.0° | 180.0° |
| C9 | C8 | N2 | C4 | 4.4° | 0.1° |
| C8 | C9 | C10 | C4 | 8.2° | 0.0° |
| C9 | C8 | N2 | HN2 | 175.6° | 180.0° |
| C10 | C9 | C8 | N2 | 7.8° | 0.0° |
| C9 | C10 | C4 | N2 | 6.1° | 0.1° |
| C9 | C10 | C4 | N1 | 174.3° | 180.0° |
| C10 | C9 | C8 | H8 | 172.2° | 180.0° |
| C8 | N2 | C4 | HN2 | 180.0° | 179.9° |
| C8 | N2 | C4 | C10 | 1.0° | 0.1° |
| C8 | N2 | C4 | N1 | 179.5° | 180.0° |
| N2 | C4 | C10 | N1 | 179.5° | 179.9° |
| C4 | N2 | C8 | H8 | 175.6° | 180.0° |
| C10 | C4 | N2 | HN2 | 179.0° | 180.0° |
| O1 | C15 | H15 | H15A | 120.0° | 120.0° |
| O1 | C15 | H15 | H15B | 120.0° | 120.0° |
| O1 | C15 | H15A | H15B | 120.0° | 120.1° |
| C4 | N1 | C3 | H3 | 179.2° | 179.9° |
| N1 | C4 | N2 | HN2 | 0.5° | 0.1° |
| H2 | C2 | C3 | H3 | 0.2° | 0.3° |
| H13 | C13 | C14 | H14 | 4.5° | 0.0° |
| H8 | C8 | N2 | HN2 | 4.4° | 0.1° |
| H15 | C15 | H15A | H15B | 120.0° | 120.0° |
