M4B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.53Å | |
| O17 | N15 | sing | 1.22Å | 1.45Å | |
| C02 | N08 | sing | 1.36Å | 1.36Å | |
| C02 | C03 | doub | 1.36Å | 1.37Å | |
| N08 | C06 | sing | 1.35Å | 1.35Å | |
| N15 | C03 | sing | 1.48Å | 1.46Å | |
| N15 | O16 | doub | 1.22Å | 1.40Å | |
| C06 | O07 | doub | 1.22Å | 1.36Å | |
| C06 | N05 | sing | 1.33Å | 1.30Å | |
| C03 | C04 | sing | 1.41Å | 1.45Å | |
| C04 | N05 | doub | 1.33Å | 1.36Å | |
| C04 | C09 | sing | 1.48Å | 1.54Å | |
| C14 | C09 | doub | 1.39Å | 1.33Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C09 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.43Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.33Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.34Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| N08 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | N08 | 121.0° | 120.4° |
| C01 | C02 | C03 | 121.6° | 120.4° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C02 | C01 | H4 | 109.5° | 109.5° |
| C02 | C01 | H5 | 109.5° | 109.4° |
| O17 | N15 | C03 | 118.4° | 119.9° |
| O17 | N15 | O16 | 117.5° | 120.0° |
| N08 | C02 | C03 | 117.4° | 119.3° |
| C02 | N08 | C06 | 123.0° | 120.4° |
| C02 | N08 | H11 | 118.5° | 119.8° |
| C02 | C03 | N15 | 120.4° | 120.5° |
| C02 | C03 | C04 | 117.6° | 118.9° |
| N08 | C06 | O07 | 120.8° | 119.4° |
| N08 | C06 | N05 | 121.7° | 121.1° |
| C06 | N08 | H11 | 118.5° | 119.9° |
| C03 | N15 | O16 | 123.6° | 120.0° |
| N15 | C03 | C04 | 121.4° | 120.6° |
| O07 | C06 | N05 | 117.4° | 119.4° |
| C06 | N05 | C04 | 119.5° | 120.6° |
| C03 | C04 | N05 | 120.2° | 119.7° |
| C03 | C04 | C09 | 125.3° | 120.2° |
| N05 | C04 | C09 | 112.1° | 120.2° |
| C04 | C09 | C14 | 132.1° | 120.2° |
| C04 | C09 | C10 | 105.5° | 120.1° |
| C09 | C14 | C13 | 115.9° | 119.9° |
| C14 | C09 | C10 | 121.2° | 119.7° |
| C09 | C14 | H9 | 122.1° | 120.0° |
| C14 | C13 | C12 | 122.8° | 120.1° |
| C14 | C13 | H2 | 118.6° | 119.9° |
| C13 | C14 | H9 | 122.0° | 120.1° |
| C09 | C10 | C11 | 122.5° | 119.9° |
| C09 | C10 | H1 | 118.7° | 120.1° |
| C13 | C12 | C11 | 118.3° | 120.3° |
| C12 | C13 | H2 | 118.6° | 120.0° |
| C13 | C12 | H8 | 120.9° | 119.8° |
| C10 | C11 | C12 | 118.9° | 120.2° |
| C11 | C10 | H1 | 118.7° | 120.1° |
| C10 | C11 | H7 | 120.6° | 120.0° |
| C12 | C11 | H7 | 120.6° | 119.9° |
| C11 | C12 | H8 | 120.9° | 119.9° |
| H3 | C01 | H4 | 109.5° | 109.5° |
| H3 | C01 | H5 | 109.4° | 109.5° |
| H4 | C01 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | N08 | C03 | 179.5° | 179.7° |
| C01 | C02 | N08 | C06 | 178.9° | 179.7° |
| C01 | C02 | C03 | N15 | 3.6° | 0.1° |
| C01 | C02 | C03 | C04 | 174.6° | 180.0° |
| C02 | C01 | H3 | H4 | 120.0° | 120.0° |
| C02 | C01 | H3 | H5 | 120.0° | 120.0° |
| C02 | C01 | H4 | H5 | 120.0° | 119.9° |
| C01 | C02 | N08 | H11 | 1.1° | 0.0° |
| O17 | N15 | C03 | C02 | 130.2° | 174.5° |
| O17 | N15 | C03 | O16 | 171.2° | 180.0° |
| O17 | N15 | C03 | C04 | 40.5° | 5.6° |
| C02 | N08 | C06 | H11 | 180.0° | 179.8° |
| N08 | C02 | C03 | N15 | 175.9° | 179.8° |
| C02 | N08 | C06 | O07 | 179.7° | 179.7° |
| C02 | N08 | C06 | N05 | 0.1° | 0.6° |
| N08 | C02 | C03 | C04 | 4.9° | 0.3° |
| N08 | C02 | C01 | H3 | 180.0° | 0.0° |
| N08 | C02 | C01 | H4 | 60.0° | 120.1° |
| N08 | C02 | C01 | H5 | 60.0° | 120.0° |
| C03 | C02 | N08 | C06 | 0.7° | 0.6° |
| C02 | C03 | N15 | C04 | 170.7° | 179.9° |
| C02 | C03 | N15 | O16 | 40.9° | 5.5° |
| C02 | C03 | C04 | N05 | 8.7° | 0.0° |
| C02 | C03 | C04 | C09 | 169.8° | 180.0° |
| C03 | C02 | C01 | H3 | 0.5° | 179.7° |
| C03 | C02 | C01 | H4 | 120.5° | 59.7° |
| C03 | C02 | C01 | H5 | 119.5° | 60.3° |
| C03 | C02 | N08 | H11 | 179.3° | 179.7° |
| N08 | C06 | O07 | N05 | 179.9° | 179.7° |
| N08 | C06 | N05 | C04 | 3.7° | 0.3° |
| N15 | C03 | C04 | N05 | 179.6° | 180.0° |
| N15 | C03 | C04 | C09 | 19.2° | 0.1° |
| O16 | N15 | C03 | C04 | 148.4° | 174.4° |
| O07 | C06 | N05 | C04 | 176.5° | 180.0° |
| O07 | C06 | N08 | H11 | 0.3° | 0.0° |
| C06 | N05 | C04 | C03 | 8.0° | 0.1° |
| C06 | N05 | C04 | C09 | 171.5° | 180.0° |
| N05 | C06 | N08 | H11 | 179.9° | 179.7° |
| C03 | C04 | N05 | C09 | 163.5° | 180.0° |
| C03 | C04 | C09 | C14 | 135.6° | 85.2° |
| C03 | C04 | C09 | C10 | 57.4° | 94.8° |
| N05 | C04 | C09 | C14 | 62.0° | 94.8° |
| N05 | C04 | C09 | C10 | 105.1° | 85.2° |
| C04 | C09 | C14 | C10 | 165.4° | 180.0° |
| C04 | C09 | C14 | C13 | 172.8° | 179.5° |
| C04 | C09 | C10 | C11 | 176.3° | 180.0° |
| C04 | C09 | C10 | H1 | 3.7° | 0.2° |
| C04 | C09 | C14 | H9 | 7.2° | 0.0° |
| C09 | C14 | C13 | H9 | 180.0° | 179.6° |
| C09 | C14 | C13 | C12 | 4.9° | 0.7° |
| C14 | C09 | C10 | C11 | 7.5° | 0.0° |
| C14 | C09 | C10 | H1 | 172.5° | 179.8° |
| C09 | C14 | C13 | H2 | 175.0° | 179.8° |
| C13 | C14 | C09 | C10 | 7.5° | 0.5° |
| C14 | C13 | C12 | H2 | 180.0° | 179.5° |
| C14 | C13 | C12 | C11 | 1.9° | 0.5° |
| C14 | C13 | C12 | H8 | 178.1° | 180.0° |
| C09 | C10 | C11 | H1 | 180.0° | 179.8° |
| C09 | C10 | C11 | C12 | 4.1° | 0.2° |
| C09 | C10 | C11 | H7 | 175.9° | 179.7° |
| C10 | C09 | C14 | H9 | 172.5° | 179.9° |
| C13 | C12 | C11 | C10 | 1.4° | 0.0° |
| C13 | C12 | C11 | H8 | 180.0° | 179.5° |
| C13 | C12 | C11 | H7 | 178.6° | 180.0° |
| C12 | C13 | C14 | H9 | 175.1° | 179.7° |
| C10 | C11 | C12 | H7 | 180.0° | 179.9° |
| C10 | C11 | C12 | H8 | 178.6° | 179.5° |
| C12 | C11 | C10 | H1 | 175.9° | 180.0° |
| C11 | C12 | C13 | H2 | 178.1° | 180.0° |
| H1 | C10 | C11 | H7 | 4.1° | 0.1° |
| H2 | C13 | C12 | H8 | 2.0° | 0.5° |
| H2 | C13 | C14 | H9 | 4.9° | 0.2° |
| H3 | C01 | H4 | H5 | 119.9° | 120.0° |
| H7 | C11 | C12 | H8 | 1.4° | 0.5° |
