L9M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.45Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.45Å | Aromatic |
| N1 | N4 | sing | 1.40Å | 1.34Å | Aromatic |
| N1 | C9 | doub | 1.30Å | 1.32Å | Aromatic |
| S1 | C12 | sing | 1.76Å | 1.78Å | Aromatic |
| S1 | C19 | sing | 1.76Å | 1.76Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.46Å | Aromatic |
| N2 | N5 | sing | 1.26Å | 1.24Å | Aromatic |
| N2 | C12 | doub | 1.30Å | 1.34Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.46Å | Aromatic |
| C3 | CL1 | sing | 1.51Å | 1.76Å | |
| N3 | C10 | sing | 1.47Å | 1.49Å | |
| C4 | C5 | sing | 1.38Å | 1.43Å | Aromatic |
| N4 | C14 | sing | 1.37Å | 1.37Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.45Å | Aromatic |
| N5 | C19 | doub | 1.30Å | 1.35Å | Aromatic |
| C6 | C8 | sing | 1.51Å | 1.54Å | |
| N6 | C7 | sing | 1.46Å | 1.49Å | |
| N6 | C12 | sing | 1.39Å | 1.40Å | |
| C7 | C10 | sing | 1.53Å | 1.53Å | |
| C8 | C10 | sing | 1.53Å | 1.54Å | |
| C9 | C15 | sing | 1.46Å | 1.46Å | Aromatic |
| C9 | C18 | sing | 1.51Å | 1.47Å | |
| C11 | C13 | doub | 1.36Å | 1.45Å | Aromatic |
| C11 | C17 | sing | 1.40Å | 1.46Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.46Å | Aromatic |
| C14 | C15 | doub | 1.41Å | 1.48Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.45Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.48Å | Aromatic |
| C17 | C19 | sing | 1.48Å | 1.46Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N3 | HN3 | sing | 1.01Å | 1.00Å | |
| N3 | HN3A | sing | 1.01Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N6 | HN6 | sing | 0.97Å | 1.00Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å | |
| CL1 | HL1 | sing | 1.09Å | 1.10Å | |
| CL1 | HL1A | sing | 1.09Å | 1.10Å | |
| CL1 | HL1B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 117.8° | 120.0° |
| C1 | C2 | C3 | 117.5° | 119.9° |
| C2 | C1 | H1 | 121.1° | 120.0° |
| C1 | C2 | H2 | 121.2° | 120.0° |
| C1 | C6 | C5 | 123.9° | 120.0° |
| C1 | C6 | C8 | 118.7° | 120.0° |
| C6 | C1 | H1 | 121.1° | 120.0° |
| N4 | N1 | C9 | 112.7° | 110.1° |
| N1 | N4 | C14 | 112.6° | 109.1° |
| N1 | N4 | HN4 | 123.7° | 125.5° |
| N1 | C9 | C15 | 105.0° | 107.8° |
| N1 | C9 | C18 | 124.6° | 126.1° |
| C12 | S1 | C19 | 89.4° | 88.9° |
| S1 | C12 | N2 | 106.7° | 107.8° |
| S1 | C12 | N6 | 130.4° | 126.1° |
| S1 | C19 | N5 | 108.6° | 107.8° |
| S1 | C19 | C17 | 124.8° | 126.1° |
| C2 | C3 | C4 | 124.7° | 120.0° |
| C2 | C3 | CL1 | 116.3° | 120.0° |
| C3 | C2 | H2 | 121.2° | 120.1° |
| N5 | N2 | C12 | 119.1° | 117.7° |
| N2 | N5 | C19 | 115.9° | 117.7° |
| N2 | C12 | N6 | 123.0° | 126.1° |
| C4 | C3 | CL1 | 118.9° | 119.9° |
| C3 | C4 | C5 | 117.2° | 120.0° |
| C3 | C4 | H4 | 121.4° | 120.0° |
| C3 | CL1 | HL1 | 109.5° | 109.5° |
| C3 | CL1 | HL1A | 109.5° | 109.5° |
| C3 | CL1 | HL1B | 109.5° | 109.4° |
| N3 | C10 | C7 | 109.0° | 109.5° |
| N3 | C10 | C8 | 111.6° | 109.5° |
| C10 | N3 | HN3 | 109.5° | 111.0° |
| C10 | N3 | HN3A | 109.5° | 111.0° |
| N3 | C10 | H10 | 109.8° | 109.5° |
| C4 | C5 | C6 | 118.8° | 120.0° |
| C5 | C4 | H4 | 121.4° | 120.0° |
| C4 | C5 | H5 | 120.6° | 120.0° |
| N4 | C14 | C13 | 134.6° | 133.6° |
| N4 | C14 | C15 | 102.1° | 106.7° |
| C14 | N4 | HN4 | 123.7° | 125.4° |
| C5 | C6 | C8 | 117.3° | 120.0° |
| C6 | C5 | H5 | 120.6° | 120.0° |
| N5 | C19 | C17 | 126.6° | 126.1° |
| C6 | C8 | C10 | 114.5° | 109.5° |
| C6 | C8 | H8 | 107.8° | 109.5° |
| C6 | C8 | H8A | 107.8° | 109.5° |
| C7 | N6 | C12 | 113.0° | 120.0° |
| N6 | C7 | C10 | 111.3° | 109.5° |
| C7 | N6 | HN6 | 108.3° | 120.0° |
| N6 | C7 | H7 | 108.9° | 109.5° |
| N6 | C7 | H7A | 108.9° | 109.5° |
| C12 | N6 | HN6 | 108.3° | 120.0° |
| C7 | C10 | C8 | 113.3° | 109.5° |
| C10 | C7 | H7 | 108.9° | 109.4° |
| C10 | C7 | H7A | 108.9° | 109.5° |
| C7 | C10 | H10 | 107.9° | 109.5° |
| C10 | C8 | H8 | 107.9° | 109.5° |
| C10 | C8 | H8A | 107.8° | 109.5° |
| C8 | C10 | H10 | 105.1° | 109.4° |
| C15 | C9 | C18 | 130.4° | 126.1° |
| C9 | C15 | C14 | 107.6° | 106.3° |
| C9 | C15 | C16 | 135.4° | 133.9° |
| C9 | C18 | H18 | 109.5° | 109.4° |
| C9 | C18 | H18A | 109.4° | 109.5° |
| C9 | C18 | H18B | 109.5° | 109.5° |
| C13 | C11 | C17 | 118.7° | 120.7° |
| C11 | C13 | C14 | 118.9° | 120.2° |
| C13 | C11 | H11 | 120.6° | 119.6° |
| C11 | C13 | H13 | 120.6° | 119.9° |
| C11 | C17 | C16 | 122.4° | 120.2° |
| C11 | C17 | C19 | 117.0° | 119.9° |
| C17 | C11 | H11 | 120.7° | 119.7° |
| C13 | C14 | C15 | 123.4° | 119.8° |
| C14 | C13 | H13 | 120.6° | 119.9° |
| C14 | C15 | C16 | 117.0° | 119.8° |
| C15 | C16 | C17 | 119.7° | 119.4° |
| C15 | C16 | H16 | 120.2° | 120.3° |
| C16 | C17 | C19 | 120.7° | 119.9° |
| C17 | C16 | H16 | 120.1° | 120.3° |
| HN3 | N3 | HN3A | 109.4° | 111.1° |
| H7 | C7 | H7A | 110.1° | 109.5° |
| H8 | C8 | H8A | 111.1° | 109.4° |
| H18 | C18 | H18A | 109.5° | 109.5° |
| H18 | C18 | H18B | 109.5° | 109.5° |
| H18A | C18 | H18B | 109.5° | 109.5° |
| HL1 | CL1 | HL1A | 109.5° | 109.5° |
| HL1 | CL1 | HL1B | 109.4° | 109.5° |
| HL1A | CL1 | HL1B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | CL1 | 179.6° | 180.0° |
| C2 | C1 | C6 | C5 | 0.3° | 0.1° |
| C2 | C1 | C6 | C8 | 179.2° | 180.0° |
| C6 | C1 | C2 | C3 | 0.2° | 0.0° |
| C1 | C6 | C5 | C4 | 0.2° | 0.1° |
| C1 | C6 | C5 | C8 | 179.4° | 179.9° |
| C1 | C6 | C8 | C10 | 79.5° | 90.0° |
| C6 | C1 | C2 | H2 | 179.8° | 180.0° |
| C1 | C6 | C5 | H5 | 179.8° | 180.0° |
| C1 | C6 | C8 | H8 | 160.5° | 150.0° |
| C1 | C6 | C8 | H8A | 40.5° | 30.0° |
| N1 | N4 | C14 | HN4 | 180.0° | 179.9° |
| N4 | N1 | C9 | C15 | 0.2° | 0.0° |
| N4 | N1 | C9 | C18 | 178.7° | 179.9° |
| N1 | N4 | C14 | C13 | 179.8° | 179.9° |
| N1 | N4 | C14 | C15 | 0.2° | 0.1° |
| C9 | N1 | N4 | C14 | 0.0° | 0.0° |
| N1 | C9 | C15 | C18 | 178.8° | 179.9° |
| N1 | C9 | C15 | C14 | 0.3° | 0.1° |
| N1 | C9 | C15 | C16 | 179.8° | 180.0° |
| C9 | N1 | N4 | HN4 | 180.0° | 180.0° |
| N1 | C9 | C18 | H18 | 0.0° | 90.0° |
| N1 | C9 | C18 | H18A | 120.0° | 149.9° |
| N1 | C9 | C18 | H18B | 120.0° | 29.9° |
| S1 | C12 | N2 | N5 | 7.1° | 0.0° |
| S1 | C12 | N2 | N6 | 179.5° | 180.0° |
| C12 | S1 | C19 | N5 | 1.4° | 0.0° |
| S1 | C12 | N6 | C7 | 1.7° | 180.0° |
| C12 | S1 | C19 | C17 | 179.1° | 180.0° |
| S1 | C12 | N6 | HN6 | 118.3° | 0.1° |
| S1 | C19 | N5 | N2 | 2.3° | 0.0° |
| C19 | S1 | C12 | N2 | 4.4° | 0.0° |
| S1 | C19 | N5 | C17 | 179.4° | 180.0° |
| C19 | S1 | C12 | N6 | 175.1° | 180.0° |
| S1 | C19 | C17 | C11 | 180.0° | 0.0° |
| S1 | C19 | C17 | C16 | 0.1° | 180.0° |
| C2 | C3 | C4 | CL1 | 179.6° | 179.9° |
| C2 | C3 | C4 | C5 | 0.2° | 0.1° |
| C3 | C2 | C1 | H1 | 179.8° | 179.7° |
| C2 | C3 | C4 | H4 | 179.8° | 179.9° |
| C2 | C3 | CL1 | HL1 | 90.2° | 90.0° |
| C2 | C3 | CL1 | HL1A | 149.8° | 150.0° |
| C2 | C3 | CL1 | HL1B | 29.8° | 30.0° |
| N5 | N2 | C12 | N6 | 172.4° | 180.0° |
| N2 | N5 | C19 | C17 | 177.1° | 180.0° |
| C12 | N2 | N5 | C19 | 6.5° | 0.0° |
| N2 | C12 | N6 | C7 | 177.7° | 0.0° |
| N2 | C12 | N6 | HN6 | 62.3° | 179.9° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.2° |
| C4 | C3 | C2 | H2 | 179.9° | 179.9° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| C4 | C3 | CL1 | HL1 | 90.2° | 90.1° |
| C4 | C3 | CL1 | HL1A | 29.8° | 30.0° |
| C4 | C3 | CL1 | HL1B | 149.8° | 149.9° |
| CL1 | C3 | C4 | C5 | 179.4° | 180.0° |
| CL1 | C3 | C2 | H2 | 0.5° | 0.0° |
| CL1 | C3 | C4 | H4 | 0.6° | 0.0° |
| C3 | CL1 | HL1 | HL1A | 120.0° | 120.0° |
| C3 | CL1 | HL1 | HL1B | 120.0° | 119.9° |
| C3 | CL1 | HL1A | HL1B | 120.0° | 119.9° |
| N3 | C10 | C8 | C6 | 176.0° | 65.0° |
| N3 | C10 | C7 | N6 | 75.2° | 55.0° |
| N3 | C10 | C7 | C8 | 124.9° | 120.0° |
| N3 | C10 | C7 | H10 | 119.1° | 120.0° |
| N3 | C10 | C8 | H10 | 118.9° | 120.0° |
| C10 | N3 | HN3 | HN3A | 120.0° | 124.0° |
| N3 | C10 | C7 | H7 | 44.8° | 65.0° |
| N3 | C10 | C7 | H7A | 164.8° | 175.0° |
| N3 | C10 | C8 | H8 | 64.0° | 175.0° |
| N3 | C10 | C8 | H8A | 56.0° | 55.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C8 | 179.3° | 179.9° |
| N4 | C14 | C15 | C9 | 0.3° | 0.1° |
| N4 | C14 | C13 | C11 | 179.8° | 179.9° |
| N4 | C14 | C13 | C15 | 180.0° | 179.9° |
| N4 | C14 | C15 | C16 | 179.7° | 179.9° |
| N4 | C14 | C13 | H13 | 0.2° | 0.1° |
| C5 | C6 | C8 | C10 | 100.0° | 90.1° |
| C5 | C6 | C1 | H1 | 179.7° | 179.7° |
| C6 | C5 | C4 | H4 | 179.9° | 179.9° |
| C5 | C6 | C8 | H8 | 20.0° | 29.9° |
| C5 | C6 | C8 | H8A | 140.0° | 149.9° |
| N5 | C19 | C17 | C11 | 0.7° | 180.0° |
| N5 | C19 | C17 | C16 | 179.2° | 0.0° |
| C6 | C8 | C10 | C7 | 60.4° | 175.0° |
| C6 | C8 | C10 | H8 | 120.0° | 120.0° |
| C6 | C8 | C10 | H8A | 120.0° | 120.0° |
| C8 | C6 | C1 | H1 | 0.9° | 0.3° |
| C8 | C6 | C5 | H5 | 0.7° | 0.1° |
| C6 | C8 | H8 | H8A | 117.9° | 120.0° |
| C6 | C8 | C10 | H10 | 57.1° | 55.0° |
| C7 | N6 | C12 | HN6 | 120.0° | 179.9° |
| N6 | C7 | C10 | H7 | 120.0° | 120.0° |
| N6 | C7 | C10 | H7A | 120.0° | 120.0° |
| N6 | C7 | C10 | C8 | 159.8° | 175.0° |
| N6 | C7 | H7 | H7A | 119.3° | 120.0° |
| N6 | C7 | C10 | H10 | 43.9° | 65.1° |
| C12 | N6 | C7 | C10 | 81.6° | 180.0° |
| C12 | N6 | C7 | H7 | 158.4° | 60.0° |
| C12 | N6 | C7 | H7A | 38.4° | 59.9° |
| C7 | C10 | C8 | H10 | 117.5° | 120.0° |
| C7 | C10 | N3 | HN3 | 180.0° | 60.0° |
| C7 | C10 | N3 | HN3A | 60.0° | 176.0° |
| C10 | C7 | N6 | HN6 | 158.4° | 0.1° |
| C10 | C7 | H7 | H7A | 119.2° | 120.0° |
| C7 | C10 | C8 | H8 | 59.6° | 55.0° |
| C7 | C10 | C8 | H8A | 179.6° | 65.0° |
| C8 | C10 | N3 | HN3 | 54.0° | 60.0° |
| C8 | C10 | N3 | HN3A | 174.0° | 64.0° |
| C8 | C10 | C7 | H7 | 80.2° | 55.0° |
| C8 | C10 | C7 | H7A | 39.8° | 65.0° |
| C10 | C8 | H8 | H8A | 118.0° | 120.0° |
| C9 | C15 | C14 | C13 | 179.7° | 180.0° |
| C9 | C15 | C14 | C16 | 179.9° | 180.0° |
| C9 | C15 | C16 | C17 | 179.8° | 180.0° |
| C9 | C15 | C16 | H16 | 0.2° | 0.0° |
| C15 | C9 | C18 | H18 | 178.6° | 90.1° |
| C15 | C9 | C18 | H18A | 61.4° | 29.9° |
| C15 | C9 | C18 | H18B | 58.5° | 149.9° |
| C18 | C9 | C15 | C14 | 178.4° | 179.9° |
| C18 | C9 | C15 | C16 | 1.5° | 0.1° |
| C9 | C18 | H18 | H18A | 120.0° | 120.0° |
| C9 | C18 | H18 | H18B | 120.0° | 120.0° |
| C9 | C18 | H18A | H18B | 120.0° | 120.0° |
| C13 | C11 | C17 | H11 | 180.0° | 180.0° |
| C11 | C13 | C14 | H13 | 180.0° | 180.0° |
| C11 | C13 | C14 | C15 | 0.2° | 0.0° |
| C13 | C11 | C17 | C16 | 0.2° | 0.0° |
| C13 | C11 | C17 | C19 | 179.9° | 180.0° |
| C17 | C11 | C13 | C14 | 0.0° | 0.0° |
| C11 | C17 | C16 | C15 | 0.2° | 0.0° |
| C11 | C17 | C16 | C19 | 179.9° | 180.0° |
| C17 | C11 | C13 | H13 | 180.0° | 180.0° |
| C11 | C17 | C16 | H16 | 179.8° | 180.0° |
| C13 | C14 | C15 | C16 | 0.3° | 0.0° |
| C13 | C14 | N4 | HN4 | 0.2° | 0.1° |
| C14 | C13 | C11 | H11 | 179.9° | 179.9° |
| C14 | C15 | C16 | C17 | 0.1° | 0.0° |
| C15 | C14 | N4 | HN4 | 179.8° | 180.0° |
| C15 | C14 | C13 | H13 | 179.8° | 179.9° |
| C14 | C15 | C16 | H16 | 179.9° | 180.0° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C19 | 179.9° | 180.0° |
| C16 | C17 | C11 | H11 | 179.8° | 180.0° |
| C19 | C17 | C11 | H11 | 0.1° | 0.0° |
| C19 | C17 | C16 | H16 | 0.1° | 0.0° |
| H1 | C1 | C2 | H2 | 0.2° | 0.3° |
| HN3 | N3 | C10 | H10 | 62.1° | 180.0° |
| HN3A | N3 | C10 | H10 | 57.9° | 56.0° |
| H4 | C4 | C5 | H5 | 0.1° | 0.0° |
| HN6 | N6 | C7 | H7 | 38.4° | 120.0° |
| HN6 | N6 | C7 | H7A | 81.6° | 120.0° |
| H7 | C7 | C10 | H10 | 163.9° | 174.9° |
| H7A | C7 | C10 | H10 | 76.1° | 55.0° |
| H8 | C8 | C10 | H10 | 177.1° | 65.0° |
| H8A | C8 | C10 | H10 | 62.9° | 175.1° |
| H11 | C11 | C13 | H13 | 0.0° | 0.1° |
| H18 | C18 | H18A | H18B | 120.0° | 120.0° |
| HL1 | CL1 | HL1A | HL1B | 120.0° | 120.0° |
