M0J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C2 | sing | 1.46Å | 1.49Å | |
| N | C3 | sing | 1.35Å | 1.37Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C | C1 | sing | 1.53Å | 1.55Å | |
| C1 | O1 | sing | 1.43Å | 1.39Å | |
| N1 | C3 | sing | 1.35Å | 1.40Å | |
| N1 | C4 | sing | 1.40Å | 1.38Å | |
| C3 | O | doub | 1.22Å | 1.25Å | |
| C4 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C4 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.35Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.41Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.36Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| N | H6 | sing | 0.97Å | 1.00Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| O1 | H10 | sing | 0.97Å | 0.95Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N | C3 | 123.2° | 120.0° |
| N | C2 | C1 | 111.3° | 109.5° |
| C2 | N | H6 | 118.4° | 120.0° |
| N | C2 | H7 | 109.0° | 109.5° |
| N | C2 | H8 | 109.0° | 109.5° |
| N | C3 | N1 | 114.4° | 120.0° |
| N | C3 | O | 124.2° | 120.0° |
| C3 | N | H6 | 118.4° | 120.0° |
| C2 | C1 | C | 109.6° | 109.5° |
| C2 | C1 | O1 | 108.6° | 109.5° |
| C1 | C2 | H7 | 109.0° | 109.5° |
| C1 | C2 | H8 | 109.0° | 109.4° |
| C2 | C1 | H9 | 107.8° | 109.5° |
| C | C1 | O1 | 113.2° | 109.4° |
| C | C1 | H9 | 107.7° | 109.5° |
| C1 | C | H11 | 109.5° | 109.5° |
| C1 | C | H12 | 109.5° | 109.5° |
| C1 | C | H13 | 109.4° | 109.5° |
| O1 | C1 | H9 | 109.8° | 109.4° |
| C1 | O1 | H10 | 109.5° | 114.0° |
| C3 | N1 | C4 | 123.7° | 120.0° |
| N1 | C3 | O | 121.4° | 120.0° |
| C3 | N1 | H1 | 118.1° | 120.0° |
| N1 | C4 | C5 | 118.5° | 120.1° |
| N1 | C4 | C9 | 118.6° | 120.1° |
| C4 | N1 | H1 | 118.1° | 120.0° |
| C5 | C4 | C9 | 122.9° | 119.8° |
| C4 | C5 | C6 | 116.2° | 119.9° |
| C4 | C5 | H2 | 121.9° | 120.0° |
| C4 | C9 | C8 | 118.8° | 120.0° |
| C4 | C9 | H14 | 120.6° | 120.0° |
| C5 | C6 | C7 | 120.5° | 120.1° |
| C6 | C5 | H2 | 121.9° | 120.1° |
| C5 | C6 | H3 | 119.7° | 119.9° |
| C9 | C8 | C7 | 120.4° | 120.0° |
| C9 | C8 | H5 | 119.8° | 120.0° |
| C8 | C9 | H14 | 120.6° | 120.0° |
| C6 | C7 | C8 | 121.2° | 120.2° |
| C7 | C6 | H3 | 119.8° | 120.0° |
| C6 | C7 | H4 | 119.4° | 119.9° |
| C8 | C7 | H4 | 119.4° | 119.9° |
| C7 | C8 | H5 | 119.8° | 120.0° |
| H7 | C2 | H8 | 109.5° | 109.5° |
| H11 | C | H12 | 109.5° | 109.5° |
| H11 | C | H13 | 109.5° | 109.4° |
| H12 | C | H13 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N | C3 | H6 | 180.0° | 179.9° |
| N | C2 | C1 | H7 | 120.3° | 120.0° |
| N | C2 | C1 | H8 | 120.3° | 120.0° |
| N | C2 | C1 | C | 174.8° | 175.0° |
| N | C2 | C1 | O1 | 61.0° | 65.0° |
| C2 | N | C3 | N1 | 179.3° | 180.0° |
| C2 | N | C3 | O | 0.1° | 0.0° |
| N | C2 | H7 | H8 | 119.2° | 120.0° |
| N | C2 | C1 | H9 | 57.9° | 55.0° |
| C3 | N | C2 | C1 | 96.5° | 180.0° |
| N | C3 | N1 | O | 179.5° | 180.0° |
| N | C3 | N1 | C4 | 179.8° | 175.4° |
| N | C3 | N1 | H1 | 0.2° | 4.4° |
| C3 | N | C2 | H7 | 23.7° | 60.0° |
| C3 | N | C2 | H8 | 143.2° | 60.0° |
| C2 | C1 | C | O1 | 121.4° | 120.0° |
| C2 | C1 | C | H9 | 117.0° | 120.1° |
| C2 | C1 | O1 | H9 | 117.7° | 120.0° |
| C1 | C2 | N | H6 | 83.5° | 0.0° |
| C1 | C2 | H7 | H8 | 119.2° | 120.0° |
| C2 | C1 | O1 | H10 | 180.0° | 60.0° |
| C2 | C1 | C | H11 | 180.0° | 60.0° |
| C2 | C1 | C | H12 | 60.0° | 180.0° |
| C2 | C1 | C | H13 | 60.0° | 60.0° |
| C | C1 | O1 | H9 | 120.3° | 120.0° |
| C | C1 | C2 | H7 | 64.9° | 64.9° |
| C | C1 | C2 | H8 | 54.6° | 55.0° |
| C | C1 | O1 | H10 | 58.0° | 60.0° |
| C1 | C | H11 | H12 | 120.0° | 120.1° |
| C1 | C | H11 | H13 | 120.0° | 120.0° |
| C1 | C | H12 | H13 | 120.0° | 120.1° |
| O1 | C1 | C2 | H7 | 59.3° | 55.0° |
| O1 | C1 | C2 | H8 | 178.7° | 175.0° |
| O1 | C1 | C | H11 | 58.5° | 180.0° |
| O1 | C1 | C | H12 | 61.5° | 60.0° |
| O1 | C1 | C | H13 | 178.6° | 60.0° |
| C3 | N1 | C4 | H1 | 180.0° | 179.7° |
| C3 | N1 | C4 | C5 | 122.7° | 35.1° |
| C3 | N1 | C4 | C9 | 56.8° | 145.2° |
| N1 | C3 | N | H6 | 0.7° | 0.0° |
| C4 | N1 | C3 | O | 0.8° | 4.6° |
| N1 | C4 | C5 | C9 | 179.4° | 179.7° |
| N1 | C4 | C5 | C6 | 178.2° | 180.0° |
| N1 | C4 | C9 | C8 | 179.0° | 179.7° |
| N1 | C4 | C5 | H2 | 1.8° | 0.0° |
| N1 | C4 | C9 | H14 | 1.0° | 0.0° |
| O | C3 | N1 | H1 | 179.2° | 175.7° |
| O | C3 | N | H6 | 179.9° | 179.9° |
| C4 | C5 | C6 | H2 | 180.0° | 180.0° |
| C5 | C4 | C9 | C8 | 0.4° | 0.6° |
| C4 | C5 | C6 | C7 | 1.6° | 0.0° |
| C5 | C4 | N1 | H1 | 57.3° | 145.2° |
| C4 | C5 | C6 | H3 | 178.4° | 180.0° |
| C5 | C4 | C9 | H14 | 179.6° | 179.8° |
| C9 | C4 | C5 | C6 | 1.2° | 0.2° |
| C4 | C9 | C8 | H14 | 180.0° | 179.6° |
| C4 | C9 | C8 | C7 | 0.0° | 0.7° |
| C9 | C4 | N1 | H1 | 123.2° | 34.5° |
| C9 | C4 | C5 | H2 | 178.8° | 179.7° |
| C4 | C9 | C8 | H5 | 180.0° | 179.7° |
| C5 | C6 | C7 | H3 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 1.3° | 0.0° |
| C5 | C6 | C7 | H4 | 178.8° | 180.0° |
| C9 | C8 | C7 | C6 | 0.4° | 0.4° |
| C9 | C8 | C7 | H5 | 180.0° | 179.6° |
| C9 | C8 | C7 | H4 | 179.6° | 179.7° |
| C6 | C7 | C8 | H4 | 180.0° | 180.0° |
| C7 | C6 | C5 | H2 | 178.4° | 180.0° |
| C6 | C7 | C8 | H5 | 179.6° | 180.0° |
| C8 | C7 | C6 | H3 | 178.7° | 180.0° |
| C7 | C8 | C9 | H14 | 180.0° | 179.7° |
| H2 | C5 | C6 | H3 | 1.6° | 0.0° |
| H3 | C6 | C7 | H4 | 1.2° | 0.0° |
| H4 | C7 | C8 | H5 | 0.4° | 0.0° |
| H5 | C8 | C9 | H14 | 0.0° | 0.1° |
| H6 | N | C2 | H7 | 156.3° | 120.1° |
| H6 | N | C2 | H8 | 36.8° | 119.9° |
| H7 | C2 | C1 | H9 | 178.2° | 175.0° |
| H8 | C2 | C1 | H9 | 62.3° | 65.0° |
| H9 | C1 | O1 | H10 | 62.3° | 180.0° |
| H9 | C1 | C | H11 | 63.0° | 60.1° |
| H9 | C1 | C | H12 | 177.0° | 59.9° |
| H9 | C1 | C | H13 | 57.0° | 180.0° |
| H11 | C | H12 | H13 | 120.0° | 119.9° |
