ML1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C6 | sing | 1.53Å | 1.50Å | |
| C1 | N1 | sing | 1.46Å | 1.45Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12A | sing | 1.09Å | 1.10Å | |
| C2 | C7 | doub | 1.34Å | 1.36Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C3 | H33 | sing | 1.09Å | 1.10Å | |
| C4 | N1 | sing | 1.35Å | 1.33Å | |
| C5 | C4 | sing | 1.51Å | 1.48Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| C5 | H53 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C8 | C9 | sing | 1.40Å | 1.43Å | Aromatic |
| C8 | C7 | sing | 1.47Å | 1.42Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C8 | doub | 1.41Å | 1.43Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.50Å | |
| C10 | O1 | sing | 1.36Å | 1.40Å | |
| C10 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.43Å | Aromatic |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| N2 | C13 | sing | 1.38Å | 1.36Å | Aromatic |
| N2 | C2 | sing | 1.37Å | 1.37Å | Aromatic |
| O1 | C3 | sing | 1.43Å | 1.42Å | |
| O2 | C4 | doub | 1.21Å | 1.24Å | |
| N2 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | N1 | 112.2° | 109.5° |
| C6 | C1 | H11 | 108.8° | 109.5° |
| C6 | C1 | H12A | 108.8° | 109.4° |
| C1 | C6 | H61 | 108.3° | 109.4° |
| C1 | C6 | H62 | 108.3° | 109.5° |
| C1 | C6 | C7 | 114.1° | 109.5° |
| N1 | C1 | H11 | 108.8° | 109.5° |
| N1 | C1 | H12A | 108.8° | 109.5° |
| C1 | N1 | C4 | 121.5° | 120.0° |
| C1 | N1 | HN1 | 119.3° | 120.0° |
| H11 | C1 | H12A | 109.5° | 109.5° |
| C7 | C2 | H2 | 124.6° | 125.0° |
| C2 | C7 | C8 | 105.8° | 107.0° |
| C2 | C7 | C6 | 129.1° | 126.5° |
| C7 | C2 | N2 | 110.9° | 109.9° |
| H2 | C2 | N2 | 124.5° | 125.0° |
| H31 | C3 | H32 | 109.5° | 109.5° |
| H31 | C3 | H33 | 109.5° | 109.5° |
| H31 | C3 | O1 | 109.5° | 109.4° |
| H32 | C3 | H33 | 109.5° | 109.5° |
| H32 | C3 | O1 | 109.5° | 109.4° |
| H33 | C3 | O1 | 109.4° | 109.5° |
| N1 | C4 | C5 | 116.5° | 120.0° |
| C4 | N1 | HN1 | 119.2° | 120.0° |
| N1 | C4 | O2 | 121.8° | 120.0° |
| C4 | C5 | H51 | 109.5° | 109.5° |
| C4 | C5 | H52 | 109.5° | 109.4° |
| C4 | C5 | H53 | 109.5° | 109.5° |
| C5 | C4 | O2 | 121.6° | 120.0° |
| H51 | C5 | H52 | 109.4° | 109.4° |
| H51 | C5 | H53 | 109.5° | 109.5° |
| H52 | C5 | H53 | 109.4° | 109.5° |
| H61 | C6 | H62 | 109.5° | 109.5° |
| H61 | C6 | C7 | 108.3° | 109.5° |
| H62 | C6 | C7 | 108.3° | 109.5° |
| C9 | C8 | C7 | 132.6° | 133.9° |
| C8 | C9 | H9 | 120.6° | 120.2° |
| C9 | C8 | C13 | 119.7° | 120.0° |
| C8 | C9 | C10 | 118.8° | 119.6° |
| C7 | C8 | C13 | 107.7° | 106.1° |
| C8 | C7 | C6 | 125.1° | 126.5° |
| H9 | C9 | C10 | 120.6° | 120.2° |
| C11 | C12 | C13 | 117.3° | 120.0° |
| C11 | C12 | H12 | 121.4° | 119.9° |
| C12 | C11 | C10 | 122.2° | 120.6° |
| C12 | C11 | H111 | 118.9° | 119.7° |
| C13 | C12 | H12 | 121.4° | 120.0° |
| C12 | C13 | C8 | 122.0° | 119.5° |
| C12 | C13 | N2 | 131.2° | 133.4° |
| C8 | C13 | N2 | 106.8° | 107.1° |
| O1 | C10 | C9 | 125.8° | 119.9° |
| O1 | C10 | C11 | 114.1° | 119.9° |
| C10 | O1 | C3 | 118.7° | 117.0° |
| C9 | C10 | C11 | 120.1° | 120.3° |
| C10 | C11 | H111 | 119.0° | 119.7° |
| C13 | N2 | C2 | 108.9° | 109.9° |
| C13 | N2 | H16 | 125.6° | 125.0° |
| C2 | N2 | H16 | 125.5° | 125.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | N1 | H11 | 120.4° | 120.0° |
| C6 | C1 | N1 | H12A | 120.4° | 120.0° |
| C6 | C1 | H11 | H12A | 118.8° | 120.0° |
| C1 | C6 | C7 | C2 | 43.0° | 95.0° |
| C6 | C1 | N1 | C4 | 138.6° | 180.0° |
| C1 | C6 | H61 | H62 | 117.9° | 120.0° |
| C1 | C6 | H61 | C7 | 124.2° | 120.0° |
| C1 | C6 | H62 | C7 | 124.2° | 120.0° |
| C1 | C6 | C7 | C8 | 137.2° | 85.0° |
| C6 | C1 | N1 | HN1 | 41.4° | 0.0° |
| N1 | C1 | H11 | H12A | 118.7° | 120.0° |
| C1 | N1 | C4 | HN1 | 180.0° | 180.0° |
| C1 | N1 | C4 | C5 | 100.5° | 180.0° |
| N1 | C1 | C6 | H61 | 72.9° | 60.0° |
| N1 | C1 | C6 | H62 | 45.8° | 60.0° |
| N1 | C1 | C6 | C7 | 166.5° | 180.0° |
| C1 | N1 | C4 | O2 | 78.4° | 0.0° |
| H11 | C1 | N1 | C4 | 18.2° | 60.0° |
| H11 | C1 | C6 | H61 | 47.5° | 60.0° |
| H11 | C1 | C6 | H62 | 166.1° | 180.0° |
| H11 | C1 | C6 | C7 | 73.2° | 60.0° |
| H11 | C1 | N1 | HN1 | 161.8° | 120.0° |
| H12A | C1 | N1 | C4 | 101.0° | 60.0° |
| H12A | C1 | C6 | H61 | 166.8° | 180.0° |
| H12A | C1 | C6 | H62 | 74.6° | 60.0° |
| H12A | C1 | C6 | C7 | 46.1° | 60.0° |
| H12A | C1 | N1 | HN1 | 79.0° | 120.0° |
| C7 | C2 | H2 | N2 | 180.0° | 179.7° |
| C2 | C7 | C6 | H61 | 163.7° | 145.0° |
| C2 | C7 | C6 | H62 | 77.7° | 25.0° |
| C2 | C7 | C8 | C9 | 180.0° | 179.9° |
| C2 | C7 | C8 | C6 | 179.8° | 180.0° |
| C2 | C7 | C8 | C13 | 0.0° | 0.4° |
| C7 | C2 | N2 | C13 | 0.1° | 0.0° |
| C7 | C2 | N2 | H16 | 179.9° | 179.7° |
| H2 | C2 | C7 | C8 | 180.0° | 180.0° |
| H2 | C2 | C7 | C6 | 0.2° | 0.0° |
| H2 | C2 | N2 | C13 | 180.0° | 179.8° |
| H2 | C2 | N2 | H16 | 0.0° | 0.0° |
| H31 | C3 | H32 | H33 | 120.0° | 120.0° |
| H31 | C3 | H32 | O1 | 120.0° | 119.9° |
| H31 | C3 | H33 | O1 | 120.0° | 119.9° |
| H31 | C3 | O1 | C10 | 180.0° | 180.0° |
| H32 | C3 | H33 | O1 | 120.0° | 120.0° |
| H32 | C3 | O1 | C10 | 60.0° | 60.0° |
| H33 | C3 | O1 | C10 | 60.0° | 60.0° |
| N1 | C4 | C5 | O2 | 178.9° | 180.0° |
| N1 | C4 | C5 | H51 | 178.9° | 90.0° |
| N1 | C4 | C5 | H52 | 58.9° | 150.0° |
| N1 | C4 | C5 | H53 | 61.1° | 30.0° |
| C4 | C5 | H51 | H52 | 120.0° | 120.0° |
| C4 | C5 | H51 | H53 | 120.0° | 120.1° |
| C4 | C5 | H52 | H53 | 120.0° | 120.0° |
| C5 | C4 | N1 | HN1 | 79.5° | 0.0° |
| H51 | C5 | H52 | H53 | 120.0° | 120.0° |
| H51 | C5 | C4 | O2 | 0.0° | 90.0° |
| H52 | C5 | C4 | O2 | 120.0° | 30.0° |
| H53 | C5 | C4 | O2 | 120.0° | 150.0° |
| H61 | C6 | H62 | C7 | 117.9° | 120.0° |
| H61 | C6 | C7 | C8 | 16.5° | 35.0° |
| H62 | C6 | C7 | C8 | 102.2° | 155.0° |
| C9 | C8 | C7 | C13 | 180.0° | 179.6° |
| C8 | C9 | H9 | C10 | 180.0° | 179.9° |
| C9 | C8 | C13 | C12 | 0.1° | 0.1° |
| C9 | C8 | C7 | C6 | 0.1° | 0.0° |
| C8 | C9 | C10 | O1 | 179.9° | 180.0° |
| C8 | C9 | C10 | C11 | 0.0° | 0.1° |
| C9 | C8 | C13 | N2 | 179.9° | 179.9° |
| C7 | C8 | C9 | H9 | 0.1° | 0.0° |
| C7 | C8 | C13 | C12 | 179.9° | 179.6° |
| C7 | C8 | C9 | C10 | 179.9° | 180.0° |
| C7 | C8 | C13 | N2 | 0.0° | 0.4° |
| C8 | C7 | C2 | N2 | 0.0° | 0.3° |
| H9 | C9 | C8 | C13 | 179.9° | 179.5° |
| H9 | C9 | C10 | O1 | 0.1° | 0.1° |
| H9 | C9 | C10 | C11 | 180.0° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 178.5° |
| C11 | C12 | C13 | C8 | 0.1° | 1.0° |
| C12 | C11 | C10 | O1 | 179.9° | 179.0° |
| C12 | C11 | C10 | C9 | 0.2° | 1.0° |
| C12 | C11 | C10 | H111 | 180.0° | 178.5° |
| C11 | C12 | C13 | N2 | 179.7° | 179.0° |
| C12 | C13 | C8 | N2 | 179.8° | 180.0° |
| C13 | C12 | C11 | C10 | 0.2° | 1.5° |
| C13 | C12 | C11 | H111 | 179.8° | 180.0° |
| C12 | C13 | N2 | C2 | 179.9° | 179.8° |
| C12 | C13 | N2 | H16 | 0.1° | 0.0° |
| H12 | C12 | C13 | C8 | 180.0° | 179.5° |
| H12 | C12 | C11 | C10 | 179.8° | 180.0° |
| H12 | C12 | C11 | H111 | 0.1° | 1.5° |
| H12 | C12 | C13 | N2 | 0.2° | 0.4° |
| C13 | C8 | C7 | C6 | 179.9° | 179.6° |
| C13 | C8 | C9 | C10 | 0.1° | 0.4° |
| C8 | C13 | N2 | C2 | 0.1° | 0.2° |
| C8 | C13 | N2 | H16 | 179.9° | 180.0° |
| C6 | C7 | C2 | N2 | 179.8° | 179.7° |
| O1 | C10 | C9 | C11 | 179.9° | 179.9° |
| O1 | C10 | C11 | H111 | 0.0° | 0.5° |
| C9 | C10 | C11 | H111 | 179.9° | 179.5° |
| C9 | C10 | O1 | C3 | 0.8° | 180.0° |
| C11 | C10 | O1 | C3 | 179.1° | 0.0° |
| HN1 | N1 | C4 | O2 | 101.6° | 180.0° |
| C13 | N2 | C2 | H16 | 180.0° | 179.8° |
