4CM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.44Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.43Å | Aromatic |
| C1 | C7 | sing | 1.48Å | 1.48Å | |
| O1 | P1 | sing | 1.61Å | 1.53Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C2 | C3 | sing | 1.38Å | 1.42Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| O2 | P1 | doub | 1.48Å | 1.55Å | |
| C3 | C4 | doub | 1.38Å | 1.44Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| N1 | C7 | sing | 1.38Å | 1.28Å | |
| N1 | HN11 | sing | 0.97Å | 1.02Å | |
| N1 | HN12 | sing | 0.97Å | 1.02Å | |
| N2 | C7 | doub | 1.30Å | 1.31Å | |
| N2 | HN2 | sing | 0.97Å | 1.02Å | |
| C4 | C5 | sing | 1.38Å | 1.47Å | Aromatic |
| C4 | P1 | sing | 1.81Å | 1.83Å | |
| C5 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| P1 | C8 | sing | 1.82Å | 1.85Å | |
| C8 | H81 | sing | 1.09Å | 1.11Å | |
| C8 | H82 | sing | 1.09Å | 1.11Å | |
| C8 | H83 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.8° | 119.8° |
| C2 | C1 | C7 | 118.9° | 120.1° |
| C1 | C2 | C3 | 119.7° | 119.8° |
| C1 | C2 | H2 | 120.9° | 120.1° |
| C6 | C1 | C7 | 120.3° | 120.1° |
| C1 | C6 | C5 | 120.3° | 119.8° |
| C1 | C6 | H6 | 120.4° | 120.1° |
| C1 | C7 | N1 | 119.5° | 120.0° |
| C1 | C7 | N2 | 120.7° | 120.0° |
| P1 | O1 | HO1 | 108.0° | 106.8° |
| O1 | P1 | O2 | 108.0° | 109.5° |
| O1 | P1 | C4 | 108.4° | 109.4° |
| O1 | P1 | C8 | 112.1° | 109.5° |
| C3 | C2 | H2 | 119.4° | 120.1° |
| C2 | C3 | C4 | 120.1° | 120.1° |
| C2 | C3 | H3 | 119.2° | 119.9° |
| O2 | P1 | C4 | 110.4° | 109.5° |
| O2 | P1 | C8 | 111.1° | 109.5° |
| C4 | C3 | H3 | 120.8° | 119.9° |
| C3 | C4 | C5 | 120.0° | 120.3° |
| C3 | C4 | P1 | 118.3° | 119.8° |
| C7 | N1 | HN11 | 119.5° | 119.9° |
| C7 | N1 | HN12 | 108.6° | 120.0° |
| N1 | C7 | N2 | 119.7° | 120.0° |
| HN11 | N1 | HN12 | 108.7° | 120.0° |
| C7 | N2 | HN2 | 69.1° | 120.0° |
| C5 | C4 | P1 | 121.6° | 119.9° |
| C4 | C5 | C6 | 119.1° | 120.2° |
| C4 | C5 | H5 | 121.9° | 120.0° |
| C4 | P1 | C8 | 106.7° | 109.5° |
| C6 | C5 | H5 | 118.9° | 119.9° |
| C5 | C6 | H6 | 119.3° | 120.1° |
| P1 | C8 | H81 | 112.1° | 109.5° |
| P1 | C8 | H82 | 111.2° | 109.4° |
| P1 | C8 | H83 | 111.2° | 109.5° |
| H81 | C8 | H82 | 111.3° | 109.5° |
| H81 | C8 | H83 | 111.3° | 109.5° |
| H82 | C8 | H83 | 99.1° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C7 | 179.5° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C1 | C2 | C3 | H3 | 179.8° | 180.0° |
| C2 | C1 | C7 | N1 | 178.1° | 180.0° |
| C2 | C1 | C7 | N2 | 1.5° | 0.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.2° |
| C2 | C1 | C6 | H6 | 179.9° | 180.0° |
| C6 | C1 | C2 | C3 | 0.3° | 0.0° |
| C6 | C1 | C2 | H2 | 179.7° | 180.0° |
| C6 | C1 | C7 | N1 | 1.3° | 0.0° |
| C6 | C1 | C7 | N2 | 179.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.6° | 0.5° |
| C1 | C6 | C5 | H6 | 180.0° | 179.8° |
| C1 | C6 | C5 | H5 | 179.3° | 180.0° |
| C7 | C1 | C2 | C3 | 179.1° | 180.0° |
| C7 | C1 | C2 | H2 | 0.9° | 0.0° |
| C1 | C7 | N1 | N2 | 179.7° | 180.0° |
| C1 | C7 | N1 | HN11 | 180.0° | 0.1° |
| C1 | C7 | N1 | HN12 | 54.7° | 180.0° |
| C1 | C7 | N2 | HN2 | 85.9° | 180.0° |
| C7 | C1 | C6 | C5 | 179.5° | 179.8° |
| C7 | C1 | C6 | H6 | 0.4° | 0.0° |
| O1 | P1 | O2 | C4 | 118.4° | 120.0° |
| O1 | P1 | O2 | C8 | 123.4° | 120.0° |
| O1 | P1 | C4 | C3 | 41.3° | 150.0° |
| O1 | P1 | C4 | C5 | 138.8° | 29.7° |
| O1 | P1 | C4 | C8 | 121.0° | 120.0° |
| O1 | P1 | C8 | H81 | 180.0° | 60.0° |
| O1 | P1 | C8 | H82 | 54.7° | 180.0° |
| O1 | P1 | C8 | H83 | 54.7° | 60.0° |
| HO1 | O1 | P1 | O2 | 179.9° | 180.0° |
| HO1 | O1 | P1 | C4 | 60.4° | 60.0° |
| HO1 | O1 | P1 | C8 | 57.2° | 60.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.4° | 0.2° |
| C2 | C3 | C4 | P1 | 179.5° | 180.0° |
| H2 | C2 | C3 | C4 | 179.8° | 180.0° |
| H2 | C2 | C3 | H3 | 0.2° | 0.0° |
| O2 | P1 | C4 | C3 | 159.5° | 30.0° |
| O2 | P1 | C4 | C5 | 20.7° | 149.7° |
| O2 | P1 | C4 | C8 | 120.9° | 120.0° |
| O2 | P1 | C8 | H81 | 59.0° | 60.0° |
| O2 | P1 | C8 | H82 | 175.7° | 60.0° |
| O2 | P1 | C8 | H83 | 66.3° | 180.0° |
| C3 | C4 | C5 | P1 | 179.8° | 179.8° |
| C3 | C4 | C5 | C6 | 0.8° | 0.5° |
| C3 | C4 | C5 | H5 | 179.2° | 180.0° |
| C3 | C4 | P1 | C8 | 79.6° | 90.0° |
| H3 | C3 | C4 | C5 | 179.7° | 179.8° |
| H3 | C3 | C4 | P1 | 0.5° | 0.0° |
| C7 | N1 | HN11 | HN12 | 125.3° | 179.9° |
| N1 | C7 | N2 | HN2 | 94.4° | 0.0° |
| HN11 | N1 | C7 | N2 | 0.3° | 179.9° |
| HN12 | N1 | C7 | N2 | 125.6° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.5° |
| C4 | C5 | C6 | H6 | 179.3° | 179.7° |
| C5 | C4 | P1 | C8 | 100.2° | 90.2° |
| P1 | C4 | C5 | C6 | 179.0° | 179.7° |
| P1 | C4 | C5 | H5 | 1.0° | 0.2° |
| C4 | P1 | C8 | H81 | 61.4° | 180.0° |
| C4 | P1 | C8 | H82 | 63.9° | 60.0° |
| C4 | P1 | C8 | H83 | 173.3° | 60.0° |
| H5 | C5 | C6 | H6 | 0.7° | 0.2° |
| P1 | C8 | H81 | H82 | 125.3° | 120.0° |
| P1 | C8 | H81 | H83 | 125.2° | 120.0° |
| P1 | C8 | H82 | H83 | 117.1° | 120.0° |
| H81 | C8 | H82 | H83 | 117.2° | 120.0° |
