9LM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C4 | sing | 1.48Å | 1.48Å | |
| C29 | C27 | sing | 1.53Å | 1.51Å | |
| C28 | C27 | sing | 1.53Å | 1.51Å | |
| C27 | N26 | sing | 1.47Å | 1.47Å | |
| C4 | C3 | doub | 1.36Å | 1.35Å | Aromatic |
| C4 | N5 | sing | 1.38Å | 1.46Å | Aromatic |
| N26 | C24 | sing | 1.35Å | 1.35Å | |
| C3 | C2 | sing | 1.40Å | 1.42Å | Aromatic |
| C24 | N5 | sing | 1.35Å | 1.44Å | |
| C24 | O25 | doub | 1.21Å | 1.22Å | |
| N5 | C1 | sing | 1.36Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.35Å | 1.37Å | Aromatic |
| C2 | C8 | sing | 1.51Å | 1.50Å | |
| C1 | C9 | sing | 1.51Å | 1.49Å | |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| C9 | N6 | sing | 1.47Å | 1.48Å | |
| C7 | N6 | sing | 1.47Å | 1.48Å | |
| N6 | S16 | sing | 1.66Å | 1.62Å | |
| O17 | S16 | doub | 1.42Å | 1.43Å | |
| S16 | O18 | doub | 1.42Å | 1.43Å | |
| S16 | C19 | sing | 1.76Å | 1.73Å | |
| C19 | C20 | doub | 1.33Å | 1.37Å | Aromatic |
| C19 | S23 | sing | 1.76Å | 1.71Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.41Å | Aromatic |
| S23 | C22 | sing | 1.76Å | 1.70Å | Aromatic |
| C21 | C22 | doub | 1.33Å | 1.34Å | Aromatic |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C20 | H7 | sing | 1.08Å | 1.08Å | |
| C21 | H8 | sing | 1.08Å | 1.08Å | |
| C22 | H9 | sing | 1.08Å | 1.08Å | |
| C28 | H10 | sing | 1.09Å | 1.10Å | |
| C28 | H11 | sing | 1.09Å | 1.10Å | |
| C28 | H12 | sing | 1.09Å | 1.10Å | |
| C27 | H13 | sing | 1.09Å | 1.10Å | |
| C29 | H14 | sing | 1.09Å | 1.10Å | |
| C29 | H15 | sing | 1.09Å | 1.10Å | |
| C29 | H16 | sing | 1.09Å | 1.10Å | |
| N26 | H17 | sing | 0.97Å | 1.00Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| C3 | H20 | sing | 1.08Å | 1.08Å | |
| C11 | H21 | sing | 1.08Å | 1.08Å | |
| C12 | H22 | sing | 1.08Å | 1.08Å | |
| C14 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C12 | 119.7° | 120.3° |
| C13 | C14 | C15 | 120.3° | 120.1° |
| C14 | C13 | H5 | 120.1° | 119.9° |
| C13 | C14 | H23 | 119.8° | 119.9° |
| C13 | C12 | C11 | 120.4° | 120.2° |
| C12 | C13 | H5 | 120.1° | 119.8° |
| C13 | C12 | H22 | 119.8° | 119.9° |
| C14 | C15 | C10 | 120.5° | 119.9° |
| C14 | C15 | H6 | 119.8° | 120.1° |
| C15 | C14 | H23 | 119.9° | 119.9° |
| C12 | C11 | C10 | 120.5° | 119.9° |
| C12 | C11 | H21 | 119.8° | 120.1° |
| C11 | C12 | H22 | 119.8° | 119.9° |
| C15 | C10 | C11 | 118.7° | 119.7° |
| C15 | C10 | C4 | 119.4° | 120.1° |
| C10 | C15 | H6 | 119.8° | 120.0° |
| C11 | C10 | C4 | 121.9° | 120.2° |
| C10 | C11 | H21 | 119.8° | 120.0° |
| C10 | C4 | C3 | 128.8° | 126.1° |
| C10 | C4 | N5 | 124.0° | 126.0° |
| C29 | C27 | C28 | 111.6° | 109.5° |
| C29 | C27 | N26 | 109.7° | 109.4° |
| C29 | C27 | H13 | 108.3° | 109.5° |
| C27 | C29 | H14 | 109.5° | 109.5° |
| C27 | C29 | H15 | 109.4° | 109.5° |
| C27 | C29 | H16 | 109.5° | 109.4° |
| C28 | C27 | N26 | 110.0° | 109.5° |
| C27 | C28 | H10 | 109.5° | 109.5° |
| C27 | C28 | H11 | 109.5° | 109.5° |
| C27 | C28 | H12 | 109.5° | 109.4° |
| C28 | C27 | H13 | 108.3° | 109.5° |
| C27 | N26 | C24 | 122.3° | 120.0° |
| N26 | C27 | H13 | 108.9° | 109.5° |
| C27 | N26 | H17 | 118.9° | 120.0° |
| C3 | C4 | N5 | 107.2° | 107.9° |
| C4 | C3 | C2 | 108.8° | 107.4° |
| C4 | C3 | H20 | 125.6° | 126.3° |
| C4 | N5 | C24 | 129.1° | 125.9° |
| C4 | N5 | C1 | 107.1° | 108.3° |
| N26 | C24 | N5 | 116.2° | 120.0° |
| N26 | C24 | O25 | 125.1° | 120.0° |
| C24 | N26 | H17 | 118.9° | 120.0° |
| C3 | C2 | C1 | 108.5° | 107.8° |
| C3 | C2 | C8 | 129.7° | 127.5° |
| C2 | C3 | H20 | 125.6° | 126.3° |
| N5 | C24 | O25 | 118.7° | 120.0° |
| C24 | N5 | C1 | 123.8° | 125.9° |
| N5 | C1 | C2 | 108.4° | 108.6° |
| N5 | C1 | C9 | 125.5° | 127.7° |
| C1 | C2 | C8 | 121.8° | 124.7° |
| C2 | C1 | C9 | 126.1° | 123.7° |
| C2 | C8 | C7 | 100.4° | 108.8° |
| C2 | C8 | H3 | 111.7° | 109.5° |
| C2 | C8 | H4 | 111.7° | 109.7° |
| C1 | C9 | N6 | 107.8° | 107.3° |
| C1 | C9 | H18 | 109.9° | 109.9° |
| C1 | C9 | H19 | 109.9° | 109.9° |
| C8 | C7 | N6 | 109.6° | 109.1° |
| C8 | C7 | H1 | 109.4° | 109.5° |
| C8 | C7 | H2 | 109.5° | 109.6° |
| C7 | C8 | H3 | 111.7° | 109.6° |
| C7 | C8 | H4 | 111.7° | 109.6° |
| C9 | N6 | C7 | 114.5° | 118.4° |
| C9 | N6 | S16 | 116.8° | 120.8° |
| N6 | C9 | H18 | 109.9° | 109.9° |
| N6 | C9 | H19 | 109.9° | 109.9° |
| C7 | N6 | S16 | 118.0° | 120.8° |
| N6 | C7 | H1 | 109.4° | 109.5° |
| N6 | C7 | H2 | 109.4° | 109.6° |
| N6 | S16 | O17 | 107.2° | 106.4° |
| N6 | S16 | O18 | 107.4° | 106.4° |
| N6 | S16 | C19 | 105.2° | 107.2° |
| O17 | S16 | O18 | 119.6° | 123.2° |
| O17 | S16 | C19 | 107.8° | 106.4° |
| O18 | S16 | C19 | 108.7° | 106.4° |
| S16 | C19 | C20 | 124.3° | 125.2° |
| S16 | C19 | S23 | 122.6° | 125.1° |
| C20 | C19 | S23 | 113.0° | 109.6° |
| C19 | C20 | C21 | 109.9° | 114.9° |
| C19 | C20 | H7 | 125.0° | 122.5° |
| C19 | S23 | C22 | 90.6° | 90.9° |
| C20 | C21 | C22 | 114.3° | 114.9° |
| C21 | C20 | H7 | 125.0° | 122.6° |
| C20 | C21 | H8 | 122.8° | 122.5° |
| S23 | C22 | C21 | 112.1° | 109.6° |
| S23 | C22 | H9 | 123.9° | 125.2° |
| C22 | C21 | H8 | 122.9° | 122.6° |
| C21 | C22 | H9 | 123.9° | 125.2° |
| H1 | C7 | H2 | 109.5° | 109.6° |
| H3 | C8 | H4 | 109.5° | 109.6° |
| H10 | C28 | H11 | 109.5° | 109.5° |
| H10 | C28 | H12 | 109.4° | 109.4° |
| H11 | C28 | H12 | 109.5° | 109.5° |
| H14 | C29 | H15 | 109.5° | 109.5° |
| H14 | C29 | H16 | 109.5° | 109.4° |
| H15 | C29 | H16 | 109.5° | 109.5° |
| H18 | C9 | H19 | 109.4° | 109.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C12 | H5 | 180.0° | 179.8° |
| C13 | C14 | C15 | H23 | 180.0° | 179.7° |
| C14 | C13 | C12 | C11 | 0.2° | 0.2° |
| C13 | C14 | C15 | C10 | 0.0° | 0.0° |
| C13 | C14 | C15 | H6 | 180.0° | 180.0° |
| C14 | C13 | C12 | H22 | 179.8° | 180.0° |
| C12 | C13 | C14 | C15 | 0.1° | 0.2° |
| C13 | C12 | C11 | H22 | 180.0° | 179.8° |
| C13 | C12 | C11 | C10 | 0.3° | 0.0° |
| C13 | C12 | C11 | H21 | 179.7° | 179.9° |
| C12 | C13 | C14 | H23 | 179.9° | 179.9° |
| C14 | C15 | C10 | H6 | 180.0° | 180.0° |
| C14 | C15 | C10 | C11 | 0.1° | 0.2° |
| C14 | C15 | C10 | C4 | 179.9° | 179.9° |
| C15 | C14 | C13 | H5 | 179.9° | 180.0° |
| C12 | C11 | C10 | C15 | 0.2° | 0.2° |
| C12 | C11 | C10 | H21 | 180.0° | 179.9° |
| C12 | C11 | C10 | C4 | 180.0° | 180.0° |
| C11 | C12 | C13 | H5 | 179.8° | 180.0° |
| C15 | C10 | C11 | C4 | 179.8° | 179.7° |
| C15 | C10 | C4 | C3 | 38.4° | 5.0° |
| C15 | C10 | C4 | N5 | 141.0° | 174.7° |
| C15 | C10 | C11 | H21 | 179.8° | 179.7° |
| C10 | C15 | C14 | H23 | 180.0° | 179.7° |
| C11 | C10 | C4 | C3 | 141.4° | 175.3° |
| C11 | C10 | C4 | N5 | 39.2° | 5.0° |
| C11 | C10 | C15 | H6 | 179.9° | 179.8° |
| C10 | C11 | C12 | H22 | 179.7° | 179.8° |
| C10 | C4 | C3 | N5 | 179.5° | 179.8° |
| C10 | C4 | C3 | C2 | 179.8° | 179.7° |
| C10 | C4 | N5 | C24 | 0.5° | 0.1° |
| C10 | C4 | N5 | C1 | 179.9° | 179.8° |
| C4 | C10 | C15 | H6 | 0.1° | 0.0° |
| C10 | C4 | C3 | H20 | 0.2° | 0.2° |
| C4 | C10 | C11 | H21 | 0.0° | 0.0° |
| C29 | C27 | C28 | N26 | 121.9° | 119.9° |
| C29 | C27 | C28 | H13 | 119.2° | 120.0° |
| C29 | C27 | N26 | H13 | 118.4° | 120.0° |
| C29 | C27 | N26 | C24 | 163.4° | 85.0° |
| C29 | C27 | C28 | H10 | 180.0° | 60.0° |
| C29 | C27 | C28 | H11 | 60.0° | 60.0° |
| C29 | C27 | C28 | H12 | 60.0° | 180.0° |
| C27 | C29 | H14 | H15 | 120.0° | 120.1° |
| C27 | C29 | H14 | H16 | 120.0° | 119.9° |
| C27 | C29 | H15 | H16 | 120.0° | 120.0° |
| C29 | C27 | N26 | H17 | 16.6° | 95.0° |
| C28 | C27 | N26 | H13 | 118.5° | 120.0° |
| C28 | C27 | N26 | C24 | 73.6° | 155.1° |
| C27 | C28 | H10 | H11 | 120.0° | 120.0° |
| C27 | C28 | H10 | H12 | 120.0° | 120.0° |
| C27 | C28 | H11 | H12 | 120.0° | 119.9° |
| C28 | C27 | C29 | H14 | 180.0° | 59.9° |
| C28 | C27 | C29 | H15 | 60.0° | 180.0° |
| C28 | C27 | C29 | H16 | 60.0° | 60.0° |
| C28 | C27 | N26 | H17 | 106.4° | 25.0° |
| C27 | N26 | C24 | H17 | 180.0° | 179.9° |
| C27 | N26 | C24 | N5 | 180.0° | 180.0° |
| C27 | N26 | C24 | O25 | 0.3° | 0.0° |
| N26 | C27 | C28 | H10 | 58.1° | 59.9° |
| N26 | C27 | C28 | H11 | 61.9° | 180.0° |
| N26 | C27 | C28 | H12 | 178.0° | 60.0° |
| N26 | C27 | C29 | H14 | 57.9° | 60.1° |
| N26 | C27 | C29 | H15 | 177.9° | 60.0° |
| N26 | C27 | C29 | H16 | 62.2° | 180.0° |
| C4 | C3 | C2 | H20 | 180.0° | 179.9° |
| C3 | C4 | N5 | C24 | 180.0° | 179.9° |
| C3 | C4 | N5 | C1 | 0.4° | 0.1° |
| C4 | C3 | C2 | C1 | 0.1° | 0.2° |
| C4 | C3 | C2 | C8 | 180.0° | 179.7° |
| C4 | N5 | C24 | N26 | 53.6° | 90.1° |
| N5 | C4 | C3 | C2 | 0.3° | 0.1° |
| C4 | N5 | C24 | C1 | 179.5° | 179.9° |
| C4 | N5 | C24 | O25 | 126.7° | 90.0° |
| C4 | N5 | C1 | C2 | 0.3° | 0.2° |
| C4 | N5 | C1 | C9 | 180.0° | 179.6° |
| N5 | C4 | C3 | H20 | 179.7° | 180.0° |
| N26 | C24 | N5 | O25 | 179.7° | 179.9° |
| N26 | C24 | N5 | C1 | 126.8° | 90.0° |
| C24 | N26 | C27 | H13 | 45.0° | 35.0° |
| C3 | C2 | C1 | N5 | 0.1° | 0.2° |
| C3 | C2 | C1 | C8 | 179.9° | 179.9° |
| C3 | C2 | C1 | C9 | 179.8° | 179.6° |
| C3 | C2 | C8 | C7 | 146.0° | 162.1° |
| C3 | C2 | C8 | H3 | 27.5° | 42.4° |
| C3 | C2 | C8 | H4 | 95.5° | 77.9° |
| C24 | N5 | C1 | C2 | 179.9° | 179.8° |
| C24 | N5 | C1 | C9 | 0.4° | 0.4° |
| N5 | C24 | N26 | H17 | 0.0° | 0.1° |
| O25 | C24 | N5 | C1 | 52.8° | 89.9° |
| O25 | C24 | N26 | H17 | 179.7° | 180.0° |
| N5 | C1 | C2 | C9 | 179.7° | 179.8° |
| N5 | C1 | C2 | C8 | 179.8° | 179.7° |
| N5 | C1 | C9 | N6 | 175.3° | 169.0° |
| N5 | C1 | C9 | H18 | 65.0° | 71.6° |
| N5 | C1 | C9 | H19 | 55.5° | 49.5° |
| C1 | C2 | C8 | C7 | 33.9° | 18.0° |
| C2 | C1 | C9 | N6 | 4.4° | 11.3° |
| C1 | C2 | C8 | H3 | 152.4° | 137.8° |
| C1 | C2 | C8 | H4 | 84.6° | 101.9° |
| C2 | C1 | C9 | H18 | 115.4° | 108.2° |
| C2 | C1 | C9 | H19 | 124.2° | 130.8° |
| C1 | C2 | C3 | H20 | 179.9° | 179.9° |
| C8 | C2 | C1 | C9 | 0.1° | 0.5° |
| C2 | C8 | C7 | H3 | 118.5° | 119.7° |
| C2 | C8 | C7 | H4 | 118.5° | 120.0° |
| C2 | C8 | C7 | N6 | 65.8° | 45.4° |
| C2 | C8 | C7 | H1 | 54.2° | 165.2° |
| C2 | C8 | C7 | H2 | 174.2° | 74.6° |
| C2 | C8 | H3 | H4 | 124.2° | 120.4° |
| C8 | C2 | C3 | H20 | 0.0° | 0.2° |
| C1 | C9 | N6 | H18 | 119.7° | 119.5° |
| C1 | C9 | N6 | H19 | 119.7° | 119.5° |
| C1 | C9 | N6 | C7 | 29.1° | 44.3° |
| C1 | C9 | N6 | S16 | 172.9° | 135.6° |
| C1 | C9 | H18 | H19 | 120.8° | 121.1° |
| C8 | C7 | N6 | C9 | 69.6° | 64.4° |
| C8 | C7 | N6 | H1 | 120.0° | 119.8° |
| C8 | C7 | N6 | H2 | 120.0° | 120.0° |
| C8 | C7 | N6 | S16 | 147.0° | 115.5° |
| C8 | C7 | H1 | H2 | 120.0° | 120.2° |
| C7 | C8 | H3 | H4 | 124.2° | 120.3° |
| C9 | N6 | C7 | S16 | 143.4° | 179.9° |
| C9 | N6 | S16 | O17 | 26.9° | 23.5° |
| C9 | N6 | S16 | O18 | 156.6° | 156.4° |
| C9 | N6 | S16 | C19 | 87.7° | 90.0° |
| C9 | N6 | C7 | H1 | 50.4° | 175.7° |
| C9 | N6 | C7 | H2 | 170.4° | 55.6° |
| N6 | C9 | H18 | H19 | 120.8° | 121.1° |
| C7 | N6 | S16 | O17 | 115.6° | 156.5° |
| C7 | N6 | S16 | O18 | 14.0° | 23.5° |
| C7 | N6 | S16 | C19 | 129.7° | 90.0° |
| N6 | C7 | H1 | H2 | 119.9° | 120.2° |
| N6 | C7 | C8 | H3 | 175.7° | 165.1° |
| N6 | C7 | C8 | H4 | 52.7° | 74.6° |
| C7 | N6 | C9 | H18 | 148.8° | 75.2° |
| C7 | N6 | C9 | H19 | 90.7° | 163.8° |
| N6 | S16 | O17 | O18 | 122.4° | 123.0° |
| N6 | S16 | O17 | C19 | 112.8° | 114.1° |
| N6 | S16 | O18 | C19 | 113.3° | 114.1° |
| N6 | S16 | C19 | C20 | 108.0° | 90.0° |
| N6 | S16 | C19 | S23 | 71.5° | 89.6° |
| S16 | N6 | C7 | H1 | 92.9° | 4.3° |
| S16 | N6 | C7 | H2 | 27.0° | 124.5° |
| S16 | N6 | C9 | H18 | 67.4° | 104.9° |
| S16 | N6 | C9 | H19 | 53.1° | 16.2° |
| O17 | S16 | O18 | C19 | 124.4° | 122.9° |
| O17 | S16 | C19 | C20 | 6.2° | 23.6° |
| O17 | S16 | C19 | S23 | 174.3° | 156.9° |
| O18 | S16 | C19 | C20 | 137.2° | 156.5° |
| O18 | S16 | C19 | S23 | 43.3° | 24.0° |
| S16 | C19 | C20 | S23 | 179.6° | 179.6° |
| S16 | C19 | C20 | C21 | 179.8° | 180.0° |
| S16 | C19 | S23 | C22 | 179.7° | 179.9° |
| S16 | C19 | C20 | H7 | 0.2° | 0.3° |
| C19 | C20 | C21 | H7 | 180.0° | 179.7° |
| C20 | C19 | S23 | C22 | 0.1° | 0.3° |
| C19 | C20 | C21 | C22 | 0.2° | 0.2° |
| C19 | C20 | C21 | H8 | 179.8° | 179.7° |
| S23 | C19 | C20 | C21 | 0.2° | 0.4° |
| C19 | S23 | C22 | C21 | 0.0° | 0.2° |
| S23 | C19 | C20 | H7 | 179.8° | 179.9° |
| C19 | S23 | C22 | H9 | 179.9° | 179.8° |
| C20 | C21 | C22 | S23 | 0.1° | 0.0° |
| C20 | C21 | C22 | H8 | 180.0° | 180.0° |
| C20 | C21 | C22 | H9 | 179.9° | 180.0° |
| S23 | C22 | C21 | H9 | 180.0° | 180.0° |
| S23 | C22 | C21 | H8 | 179.9° | 180.0° |
| C22 | C21 | C20 | H7 | 179.8° | 180.0° |
| H1 | C7 | C8 | H3 | 64.3° | 75.1° |
| H1 | C7 | C8 | H4 | 172.7° | 45.2° |
| H2 | C7 | C8 | H3 | 55.7° | 45.1° |
| H2 | C7 | C8 | H4 | 67.3° | 165.4° |
| H5 | C13 | C12 | H22 | 0.2° | 0.2° |
| H5 | C13 | C14 | H23 | 0.1° | 0.2° |
| H6 | C15 | C14 | H23 | 0.0° | 0.3° |
| H7 | C20 | C21 | H8 | 0.2° | 0.0° |
| H8 | C21 | C22 | H9 | 0.1° | 0.0° |
| H10 | C28 | H11 | H12 | 119.9° | 120.0° |
| H10 | C28 | C27 | H13 | 60.8° | 180.0° |
| H11 | C28 | C27 | H13 | 179.2° | 60.0° |
| H12 | C28 | C27 | H13 | 59.1° | 60.0° |
| H13 | C27 | C29 | H14 | 60.9° | 179.9° |
| H13 | C27 | C29 | H15 | 59.1° | 60.0° |
| H13 | C27 | C29 | H16 | 179.1° | 60.0° |
| H13 | C27 | N26 | H17 | 135.0° | 145.0° |
| H14 | C29 | H15 | H16 | 120.0° | 119.9° |
| H21 | C11 | C12 | H22 | 0.3° | 0.3° |
