0ML
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C1 | sing | 1.47Å | 1.46Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| C1 | C2 | sing | 1.53Å | 1.56Å | |
| C1 | C3 | sing | 1.53Å | 1.52Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | O1 | sing | 1.43Å | 1.38Å | |
| C2 | C4 | sing | 1.51Å | 1.53Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | O2 | doub | 1.21Å | 1.23Å | |
| C4 | N2 | sing | 1.35Å | 1.33Å | |
| N2 | C5 | sing | 1.47Å | 1.47Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å | |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | I1 | sing | 2.09Å | 2.12Å | |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| O1 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N | H | 109.5° | 110.9° |
| N | C1 | C2 | 113.1° | 109.5° |
| N | C1 | C3 | 109.7° | 109.5° |
| N | C1 | H1 | 107.1° | 109.4° |
| C1 | N | H2 | 109.5° | 111.0° |
| H | N | H2 | 109.5° | 111.0° |
| C2 | C1 | C3 | 110.3° | 109.5° |
| C2 | C1 | H1 | 106.4° | 109.5° |
| C1 | C2 | O1 | 109.5° | 109.4° |
| C1 | C2 | C4 | 110.7° | 109.5° |
| C1 | C2 | H14 | 108.3° | 109.4° |
| C3 | C1 | H1 | 110.1° | 109.5° |
| C1 | C3 | H3 | 109.5° | 109.5° |
| C1 | C3 | H4 | 109.5° | 109.5° |
| C1 | C3 | H5 | 109.5° | 109.5° |
| O1 | C2 | C4 | 108.4° | 109.5° |
| O1 | C2 | H14 | 110.6° | 109.5° |
| C2 | O1 | H15 | 109.5° | 114.1° |
| C2 | C4 | O2 | 120.8° | 120.0° |
| C2 | C4 | N2 | 116.8° | 120.0° |
| C4 | C2 | H14 | 109.4° | 109.5° |
| H3 | C3 | H4 | 109.4° | 109.4° |
| H3 | C3 | H5 | 109.5° | 109.5° |
| H4 | C3 | H5 | 109.5° | 109.5° |
| O2 | C4 | N2 | 122.4° | 120.0° |
| C4 | N2 | C5 | 123.6° | 120.0° |
| C4 | N2 | H6 | 118.2° | 120.0° |
| C5 | N2 | H6 | 118.2° | 120.0° |
| N2 | C5 | C6 | 111.2° | 109.4° |
| N2 | C5 | H7 | 108.9° | 109.5° |
| N2 | C5 | H8 | 108.9° | 109.5° |
| C6 | C5 | H7 | 108.9° | 109.5° |
| C6 | C5 | H8 | 108.9° | 109.5° |
| C5 | C6 | C7 | 121.3° | 120.0° |
| C5 | C6 | C11 | 120.2° | 120.0° |
| H7 | C5 | H8 | 110.1° | 109.5° |
| C7 | C6 | C11 | 118.5° | 120.0° |
| C6 | C7 | C8 | 120.6° | 120.0° |
| C6 | C7 | H9 | 119.7° | 120.0° |
| C6 | C11 | C10 | 121.0° | 120.0° |
| C6 | C11 | H12 | 119.5° | 120.0° |
| C8 | C7 | H9 | 119.7° | 120.0° |
| C7 | C8 | C9 | 120.0° | 120.0° |
| C7 | C8 | H10 | 120.0° | 120.0° |
| C9 | C8 | H10 | 120.0° | 120.0° |
| C8 | C9 | I1 | 120.5° | 120.0° |
| C8 | C9 | C10 | 119.5° | 120.0° |
| I1 | C9 | C10 | 120.0° | 120.0° |
| C9 | C10 | C11 | 120.3° | 119.9° |
| C9 | C10 | H11 | 119.9° | 120.0° |
| C11 | C10 | H11 | 119.8° | 120.0° |
| C10 | C11 | H12 | 119.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N | H | H2 | 120.0° | 123.9° |
| N | C1 | C2 | C3 | 123.3° | 120.0° |
| N | C1 | C2 | H1 | 117.3° | 119.9° |
| N | C1 | C3 | H1 | 117.6° | 119.9° |
| N | C1 | C2 | O1 | 154.0° | 180.0° |
| N | C1 | C2 | C4 | 86.5° | 60.0° |
| N | C1 | C3 | H3 | 180.0° | 60.1° |
| N | C1 | C3 | H4 | 60.0° | 180.0° |
| N | C1 | C3 | H5 | 60.0° | 60.0° |
| N | C1 | C2 | H14 | 33.4° | 60.1° |
| H | N | C1 | C2 | 180.0° | 60.1° |
| H | N | C1 | C3 | 56.4° | 60.0° |
| H | N | C1 | H1 | 63.1° | 180.0° |
| C2 | C1 | C3 | H1 | 117.1° | 120.1° |
| C1 | C2 | O1 | C4 | 120.9° | 120.0° |
| C1 | C2 | O1 | H14 | 119.2° | 119.9° |
| C1 | C2 | C4 | H14 | 119.2° | 120.0° |
| C2 | C1 | C3 | H3 | 54.8° | 60.0° |
| C2 | C1 | C3 | H4 | 174.8° | 60.0° |
| C2 | C1 | C3 | H5 | 65.2° | 180.0° |
| C1 | C2 | C4 | O2 | 53.5° | 115.0° |
| C1 | C2 | C4 | N2 | 127.6° | 65.0° |
| C2 | C1 | N | H2 | 60.0° | 176.1° |
| C1 | C2 | O1 | H15 | 180.0° | 60.0° |
| C3 | C1 | C2 | O1 | 30.8° | 60.0° |
| C3 | C1 | C2 | C4 | 150.2° | 180.0° |
| C1 | C3 | H3 | H4 | 120.0° | 120.0° |
| C1 | C3 | H3 | H5 | 120.0° | 120.0° |
| C1 | C3 | H4 | H5 | 120.0° | 120.0° |
| C3 | C1 | N | H2 | 176.4° | 63.9° |
| C3 | C1 | C2 | H14 | 89.9° | 59.9° |
| H1 | C1 | C2 | O1 | 88.6° | 60.0° |
| H1 | C1 | C2 | C4 | 30.8° | 59.9° |
| H1 | C1 | C3 | H3 | 62.4° | 180.0° |
| H1 | C1 | C3 | H4 | 57.6° | 60.1° |
| H1 | C1 | C3 | H5 | 177.7° | 59.9° |
| H1 | C1 | N | H2 | 56.9° | 56.1° |
| H1 | C1 | C2 | H14 | 150.7° | 180.0° |
| O1 | C2 | C4 | H14 | 120.7° | 120.1° |
| O1 | C2 | C4 | O2 | 173.6° | 5.0° |
| O1 | C2 | C4 | N2 | 7.5° | 175.0° |
| C2 | C4 | O2 | N2 | 178.8° | 180.0° |
| C2 | C4 | N2 | C5 | 179.0° | 180.0° |
| C2 | C4 | N2 | H6 | 1.0° | 0.0° |
| C4 | C2 | O1 | H15 | 59.2° | 60.0° |
| H3 | C3 | H4 | H5 | 120.0° | 120.0° |
| O2 | C4 | N2 | C5 | 0.2° | 0.0° |
| O2 | C4 | N2 | H6 | 179.8° | 180.0° |
| O2 | C4 | C2 | H14 | 65.7° | 125.0° |
| C4 | N2 | C5 | H6 | 180.0° | 180.0° |
| C4 | N2 | C5 | C6 | 101.3° | 180.0° |
| C4 | N2 | C5 | H7 | 138.7° | 60.0° |
| C4 | N2 | C5 | H8 | 18.6° | 60.0° |
| N2 | C4 | C2 | H14 | 113.2° | 54.9° |
| N2 | C5 | C6 | H7 | 120.0° | 120.0° |
| N2 | C5 | C6 | H8 | 120.0° | 120.0° |
| N2 | C5 | H7 | H8 | 119.3° | 120.1° |
| N2 | C5 | C6 | C7 | 79.5° | 90.0° |
| N2 | C5 | C6 | C11 | 101.9° | 90.3° |
| H6 | N2 | C5 | C6 | 78.7° | 0.1° |
| H6 | N2 | C5 | H7 | 41.3° | 120.0° |
| H6 | N2 | C5 | H8 | 161.4° | 120.0° |
| C6 | C5 | H7 | H8 | 119.3° | 120.0° |
| C5 | C6 | C7 | C11 | 178.7° | 179.7° |
| C5 | C6 | C7 | C8 | 178.7° | 180.0° |
| C5 | C6 | C7 | H9 | 1.3° | 0.1° |
| C5 | C6 | C11 | C10 | 178.7° | 179.8° |
| C5 | C6 | C11 | H12 | 1.2° | 0.0° |
| H7 | C5 | C6 | C7 | 160.5° | 30.0° |
| H7 | C5 | C6 | C11 | 18.1° | 149.7° |
| H8 | C5 | C6 | C7 | 40.5° | 150.0° |
| H8 | C5 | C6 | C11 | 138.1° | 29.7° |
| C6 | C7 | C8 | H9 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.1° | 0.0° |
| C6 | C7 | C8 | H10 | 179.9° | 180.0° |
| C7 | C6 | C11 | C10 | 0.1° | 0.5° |
| C7 | C6 | C11 | H12 | 179.9° | 179.7° |
| C11 | C6 | C7 | C8 | 0.1° | 0.3° |
| C11 | C6 | C7 | H9 | 179.9° | 179.7° |
| C6 | C11 | C10 | C9 | 0.0° | 0.5° |
| C6 | C11 | C10 | H12 | 180.0° | 179.8° |
| C6 | C11 | C10 | H11 | 179.9° | 179.7° |
| C7 | C8 | C9 | H10 | 180.0° | 180.0° |
| C7 | C8 | C9 | I1 | 178.5° | 180.0° |
| C7 | C8 | C9 | C10 | 0.2° | 0.0° |
| H9 | C7 | C8 | C9 | 179.9° | 180.0° |
| H9 | C7 | C8 | H10 | 0.0° | 0.1° |
| C8 | C9 | I1 | C10 | 178.7° | 179.9° |
| C8 | C9 | C10 | C11 | 0.2° | 0.2° |
| C8 | C9 | C10 | H11 | 179.8° | 180.0° |
| H10 | C8 | C9 | I1 | 1.4° | 0.0° |
| H10 | C8 | C9 | C10 | 179.8° | 180.0° |
| I1 | C9 | C10 | C11 | 178.6° | 179.7° |
| I1 | C9 | C10 | H11 | 1.5° | 0.1° |
| C9 | C10 | C11 | H11 | 180.0° | 179.8° |
| C9 | C10 | C11 | H12 | 180.0° | 179.7° |
| H11 | C10 | C11 | H12 | 0.1° | 0.1° |
| H14 | C2 | O1 | H15 | 60.8° | 180.0° |
