IMB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.32Å | 1.41Å | Aromatic |
| N1 | C6 | sing | 1.33Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.45Å | Aromatic |
| C2 | N17 | sing | 1.38Å | 1.41Å | |
| C3 | C4 | doub | 1.42Å | 1.43Å | Aromatic |
| C3 | C9 | sing | 1.40Å | 1.44Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.39Å | Aromatic |
| C4 | C12 | sing | 1.40Å | 1.43Å | Aromatic |
| C5 | C6 | doub | 1.36Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C9 | C10 | doub | 1.36Å | 1.42Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| C10 | C11 | sing | 1.39Å | 1.42Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C11 | C12 | doub | 1.36Å | 1.42Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| N17 | C18 | sing | 1.46Å | 1.46Å | |
| N17 | H17 | sing | 0.97Å | 1.02Å | |
| C18 | P20 | sing | 1.82Å | 1.82Å | |
| C18 | P21 | sing | 1.82Å | 1.80Å | |
| C18 | H18 | sing | 1.09Å | 1.12Å | |
| P20 | O28 | sing | 1.61Å | 1.55Å | |
| P20 | O30 | doub | 1.48Å | 1.45Å | |
| P20 | O31 | sing | 1.61Å | 1.55Å | |
| P21 | O23 | doub | 1.48Å | 1.54Å | |
| P21 | O25 | sing | 1.61Å | 1.44Å | |
| P21 | O26 | sing | 1.61Å | 1.55Å | |
| O25 | H25 | sing | 0.97Å | 0.95Å | |
| O26 | H26 | sing | 0.97Å | 0.95Å | |
| O28 | H28 | sing | 0.97Å | 0.95Å | |
| O31 | H31 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 122.6° | 122.6° |
| N1 | C2 | C3 | 117.2° | 119.7° |
| N1 | C2 | N17 | 115.2° | 120.1° |
| N1 | C6 | C5 | 120.2° | 122.0° |
| N1 | C6 | H6 | 120.3° | 119.0° |
| C3 | C2 | N17 | 127.7° | 120.2° |
| C2 | C3 | C4 | 118.8° | 118.6° |
| C2 | C3 | C9 | 122.5° | 122.0° |
| C2 | N17 | C18 | 128.2° | 120.1° |
| C2 | N17 | H17 | 105.7° | 119.9° |
| C4 | C3 | C9 | 118.7° | 119.4° |
| C3 | C4 | C5 | 121.7° | 118.2° |
| C3 | C4 | C12 | 121.2° | 119.6° |
| C3 | C9 | C10 | 120.3° | 119.5° |
| C3 | C9 | H9 | 120.3° | 120.3° |
| C5 | C4 | C12 | 117.2° | 122.2° |
| C4 | C5 | C6 | 119.6° | 118.9° |
| C4 | C5 | H5 | 120.3° | 120.5° |
| C4 | C12 | C11 | 119.6° | 119.5° |
| C4 | C12 | H12 | 120.3° | 120.4° |
| C6 | C5 | H5 | 120.1° | 120.6° |
| C5 | C6 | H6 | 119.5° | 119.0° |
| C10 | C9 | H9 | 119.4° | 120.2° |
| C9 | C10 | C11 | 120.2° | 121.0° |
| C9 | C10 | H10 | 119.9° | 119.4° |
| C11 | C10 | H10 | 119.9° | 119.5° |
| C10 | C11 | C12 | 120.1° | 121.0° |
| C10 | C11 | H11 | 120.0° | 119.4° |
| C12 | C11 | H11 | 119.9° | 119.6° |
| C11 | C12 | H12 | 120.1° | 120.2° |
| C18 | N17 | H17 | 105.7° | 120.0° |
| N17 | C18 | P20 | 111.7° | 109.5° |
| N17 | C18 | P21 | 109.3° | 109.5° |
| N17 | C18 | H18 | 108.3° | 109.5° |
| P20 | C18 | P21 | 110.2° | 109.5° |
| P20 | C18 | H18 | 107.4° | 109.5° |
| C18 | P20 | O28 | 110.1° | 109.5° |
| C18 | P20 | O30 | 110.8° | 109.4° |
| C18 | P20 | O31 | 111.0° | 109.4° |
| P21 | C18 | H18 | 109.9° | 109.4° |
| C18 | P21 | O23 | 109.9° | 109.5° |
| C18 | P21 | O25 | 110.1° | 109.4° |
| C18 | P21 | O26 | 111.1° | 109.5° |
| O28 | P20 | O30 | 110.4° | 109.5° |
| O28 | P20 | O31 | 110.6° | 109.5° |
| P20 | O28 | H28 | 110.1° | 106.8° |
| O30 | P20 | O31 | 103.9° | 109.5° |
| P20 | O31 | H31 | 110.9° | 106.8° |
| O23 | P21 | O25 | 111.0° | 109.4° |
| O23 | P21 | O26 | 110.9° | 109.5° |
| O25 | P21 | O26 | 103.6° | 109.5° |
| P21 | O25 | H25 | 110.1° | 106.8° |
| P21 | O26 | H26 | 111.1° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C3 | N17 | 179.4° | 179.7° |
| N1 | C2 | C3 | C4 | 0.1° | 0.5° |
| N1 | C2 | C3 | C9 | 178.3° | 179.7° |
| C2 | N1 | C6 | C5 | 0.0° | 0.0° |
| C2 | N1 | C6 | H6 | 180.0° | 180.0° |
| N1 | C2 | N17 | C18 | 177.9° | 0.0° |
| N1 | C2 | N17 | H17 | 56.9° | 179.9° |
| C6 | N1 | C2 | C3 | 0.0° | 0.2° |
| C6 | N1 | C2 | N17 | 179.5° | 180.0° |
| N1 | C6 | C5 | C4 | 0.1° | 0.0° |
| N1 | C6 | C5 | H6 | 180.0° | 180.0° |
| N1 | C6 | C5 | H5 | 179.9° | 179.9° |
| C2 | C3 | C4 | C9 | 178.2° | 179.3° |
| C2 | C3 | C4 | C5 | 0.2° | 0.5° |
| C2 | C3 | C4 | C12 | 178.3° | 179.7° |
| C2 | C3 | C9 | C10 | 178.1° | 179.7° |
| C2 | C3 | C9 | H9 | 1.9° | 0.5° |
| C3 | C2 | N17 | C18 | 1.5° | 179.7° |
| C3 | C2 | N17 | H17 | 123.7° | 0.3° |
| N17 | C2 | C3 | C4 | 179.6° | 179.8° |
| N17 | C2 | C3 | C9 | 2.3° | 0.5° |
| C2 | N17 | C18 | H17 | 125.2° | 179.9° |
| C2 | N17 | C18 | P20 | 125.6° | 150.0° |
| C2 | N17 | C18 | P21 | 112.2° | 89.9° |
| C2 | N17 | C18 | H18 | 7.6° | 30.0° |
| C3 | C4 | C5 | C12 | 178.5° | 179.8° |
| C3 | C4 | C5 | C6 | 0.2° | 0.3° |
| C3 | C4 | C5 | H5 | 179.8° | 179.8° |
| C4 | C3 | C9 | C10 | 0.1° | 0.4° |
| C4 | C3 | C9 | H9 | 180.0° | 179.7° |
| C3 | C4 | C12 | C11 | 0.1° | 0.3° |
| C3 | C4 | C12 | H12 | 179.9° | 179.8° |
| C9 | C3 | C4 | C5 | 178.4° | 179.8° |
| C9 | C3 | C4 | C12 | 0.1° | 0.5° |
| C3 | C9 | C10 | H9 | 180.0° | 179.9° |
| C3 | C9 | C10 | C11 | 0.1° | 0.2° |
| C3 | C9 | C10 | H10 | 179.9° | 179.8° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| C5 | C4 | C12 | C11 | 178.4° | 180.0° |
| C5 | C4 | C12 | H12 | 1.6° | 0.1° |
| C12 | C4 | C5 | C6 | 178.4° | 179.9° |
| C12 | C4 | C5 | H5 | 1.7° | 0.0° |
| C4 | C12 | C11 | C10 | 0.1° | 0.0° |
| C4 | C12 | C11 | H12 | 180.0° | 179.9° |
| C4 | C12 | C11 | H11 | 179.9° | 180.0° |
| H5 | C5 | C6 | H6 | 0.1° | 0.1° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.1° | 0.0° |
| C9 | C10 | C11 | H11 | 180.0° | 180.0° |
| H9 | C9 | C10 | C11 | 179.9° | 180.0° |
| H9 | C9 | C10 | H10 | 0.1° | 0.1° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | H12 | 179.9° | 179.9° |
| H10 | C10 | C11 | C12 | 179.9° | 180.0° |
| H10 | C10 | C11 | H11 | 0.0° | 0.0° |
| H11 | C11 | C12 | H12 | 0.1° | 0.1° |
| N17 | C18 | P20 | P21 | 121.7° | 120.1° |
| N17 | C18 | P20 | H18 | 118.6° | 120.0° |
| N17 | C18 | P21 | H18 | 118.7° | 120.0° |
| N17 | C18 | P20 | O28 | 179.5° | 180.0° |
| N17 | C18 | P20 | O30 | 58.1° | 60.0° |
| N17 | C18 | P20 | O31 | 56.7° | 60.0° |
| N17 | C18 | P21 | O23 | 179.5° | 59.9° |
| N17 | C18 | P21 | O25 | 57.9° | 60.0° |
| N17 | C18 | P21 | O26 | 56.3° | 180.0° |
| H17 | N17 | C18 | P20 | 0.4° | 30.1° |
| H17 | N17 | C18 | P21 | 122.6° | 90.0° |
| H17 | N17 | C18 | H18 | 117.7° | 150.1° |
| P20 | C18 | P21 | H18 | 118.1° | 119.9° |
| C18 | P20 | O28 | O30 | 122.5° | 120.0° |
| C18 | P20 | O28 | O31 | 123.0° | 120.0° |
| C18 | P20 | O30 | O31 | 119.2° | 119.9° |
| P20 | C18 | P21 | O23 | 57.4° | 180.0° |
| P20 | C18 | P21 | O25 | 65.2° | 60.1° |
| P20 | C18 | P21 | O26 | 179.4° | 59.9° |
| C18 | P20 | O28 | H28 | 180.0° | 180.0° |
| C18 | P20 | O31 | H31 | 180.0° | 60.0° |
| P21 | C18 | P20 | O28 | 57.9° | 59.9° |
| P21 | C18 | P20 | O30 | 179.8° | 60.1° |
| P21 | C18 | P20 | O31 | 64.9° | 180.0° |
| C18 | P21 | O23 | O25 | 122.1° | 119.9° |
| C18 | P21 | O23 | O26 | 123.3° | 120.1° |
| C18 | P21 | O25 | O26 | 118.9° | 120.1° |
| C18 | P21 | O25 | H25 | 180.0° | 180.0° |
| C18 | P21 | O26 | H26 | 180.0° | 60.0° |
| H18 | C18 | P20 | O28 | 61.8° | 60.0° |
| H18 | C18 | P20 | O30 | 60.5° | 180.0° |
| H18 | C18 | P20 | O31 | 175.4° | 60.1° |
| H18 | C18 | P21 | O23 | 60.8° | 60.0° |
| H18 | C18 | P21 | O25 | 176.6° | 180.0° |
| H18 | C18 | P21 | O26 | 62.4° | 60.0° |
| O28 | P20 | O30 | O31 | 118.7° | 120.0° |
| O28 | P20 | O31 | H31 | 57.5° | 60.0° |
| O30 | P20 | O28 | H28 | 57.5° | 60.0° |
| O30 | P20 | O31 | H31 | 61.0° | 180.0° |
| O31 | P20 | O28 | H28 | 57.0° | 60.0° |
| O23 | P21 | O25 | O26 | 119.1° | 120.0° |
| O23 | P21 | O25 | H25 | 58.1° | 60.0° |
| O23 | P21 | O26 | H26 | 57.4° | 180.0° |
| O25 | P21 | O26 | H26 | 61.8° | 60.0° |
| O26 | P21 | O25 | H25 | 61.1° | 59.9° |
