LMI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O22 | C11 | doub | 1.21Å | 1.18Å | |
| O23 | C15 | doub | 1.22Å | 1.19Å | |
| C11 | N10 | sing | 1.35Å | 1.47Å | |
| C11 | C12 | sing | 1.51Å | 1.54Å | |
| C13 | C12 | sing | 1.53Å | 1.54Å | |
| C13 | N14 | sing | 1.46Å | 1.46Å | |
| C20 | C17 | sing | 1.53Å | 1.52Å | |
| N10 | C9 | sing | 1.46Å | 1.46Å | |
| C15 | N14 | sing | 1.35Å | 1.47Å | |
| C15 | O16 | sing | 1.35Å | 1.42Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C17 | O16 | sing | 1.45Å | 1.42Å | |
| C17 | C19 | sing | 1.53Å | 1.53Å | |
| C9 | C1 | sing | 1.51Å | 1.53Å | |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.37Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| O21 | C7 | doub | 1.21Å | 1.19Å | |
| C3 | C4 | doub | 1.40Å | 1.37Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C7 | sing | 1.48Å | 1.52Å | |
| C7 | N8 | sing | 1.35Å | 1.41Å | |
| N8 | O24 | sing | 1.42Å | 1.37Å | |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| C5 | H10 | sing | 1.08Å | 1.08Å | |
| C6 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| N8 | H20 | sing | 0.97Å | 1.00Å | |
| N10 | H21 | sing | 0.97Å | 1.00Å | |
| N14 | H22 | sing | 0.97Å | 1.00Å | |
| O24 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O22 | C11 | N10 | 117.5° | 120.0° |
| O22 | C11 | C12 | 118.0° | 119.9° |
| O23 | C15 | N14 | 119.9° | 120.0° |
| O23 | C15 | O16 | 123.3° | 120.0° |
| N10 | C11 | C12 | 124.4° | 120.0° |
| C11 | N10 | C9 | 127.5° | 120.0° |
| C11 | N10 | H21 | 116.3° | 120.0° |
| C11 | C12 | C13 | 113.4° | 109.5° |
| C11 | C12 | H1 | 108.5° | 109.5° |
| C11 | C12 | H2 | 108.5° | 109.5° |
| C12 | C13 | N14 | 110.2° | 109.5° |
| C13 | C12 | H1 | 108.5° | 109.5° |
| C13 | C12 | H2 | 108.5° | 109.5° |
| C12 | C13 | H3 | 109.3° | 109.5° |
| C12 | C13 | H4 | 109.3° | 109.5° |
| C13 | N14 | C15 | 125.1° | 120.0° |
| N14 | C13 | H3 | 109.3° | 109.4° |
| N14 | C13 | H4 | 109.3° | 109.5° |
| C13 | N14 | H22 | 117.4° | 120.0° |
| C20 | C17 | C18 | 109.1° | 109.4° |
| C20 | C17 | O16 | 116.7° | 109.5° |
| C20 | C17 | C19 | 106.3° | 109.5° |
| C17 | C20 | H5 | 109.5° | 109.5° |
| C17 | C20 | H6 | 109.5° | 109.5° |
| C17 | C20 | H7 | 109.5° | 109.5° |
| N10 | C9 | C1 | 106.6° | 109.4° |
| N10 | C9 | H12 | 110.2° | 109.5° |
| N10 | C9 | H13 | 110.2° | 109.4° |
| C9 | N10 | H21 | 116.3° | 120.0° |
| N14 | C15 | O16 | 116.8° | 120.0° |
| C15 | N14 | H22 | 117.5° | 120.0° |
| C15 | O16 | C17 | 127.0° | 117.0° |
| C18 | C17 | O16 | 110.3° | 109.5° |
| C18 | C17 | C19 | 106.3° | 109.5° |
| C17 | C18 | H14 | 109.5° | 109.5° |
| C17 | C18 | H15 | 109.5° | 109.5° |
| C17 | C18 | H16 | 109.5° | 109.5° |
| O16 | C17 | C19 | 107.6° | 109.5° |
| C17 | C19 | H17 | 109.5° | 109.5° |
| C17 | C19 | H18 | 109.5° | 109.5° |
| C17 | C19 | H19 | 109.4° | 109.4° |
| C9 | C1 | C2 | 115.8° | 119.8° |
| C9 | C1 | C6 | 123.6° | 119.8° |
| C1 | C9 | H12 | 110.2° | 109.5° |
| C1 | C9 | H13 | 110.2° | 109.5° |
| C1 | C2 | C3 | 121.0° | 120.1° |
| C2 | C1 | C6 | 120.5° | 120.3° |
| C1 | C2 | H8 | 119.5° | 120.0° |
| C2 | C3 | C4 | 119.1° | 119.9° |
| C3 | C2 | H8 | 119.5° | 119.9° |
| C2 | C3 | H9 | 120.5° | 120.0° |
| C1 | C6 | C5 | 118.8° | 120.1° |
| C1 | C6 | H11 | 120.6° | 120.0° |
| O21 | C7 | C4 | 125.9° | 120.0° |
| O21 | C7 | N8 | 120.0° | 120.0° |
| C3 | C4 | C5 | 121.4° | 119.7° |
| C3 | C4 | C7 | 115.3° | 120.1° |
| C4 | C3 | H9 | 120.4° | 120.1° |
| C6 | C5 | C4 | 119.1° | 119.8° |
| C6 | C5 | H10 | 120.4° | 120.1° |
| C5 | C6 | H11 | 120.6° | 119.9° |
| C5 | C4 | C7 | 123.2° | 120.1° |
| C4 | C5 | H10 | 120.5° | 120.1° |
| C4 | C7 | N8 | 114.0° | 120.0° |
| C7 | N8 | O24 | 116.4° | 120.0° |
| C7 | N8 | H20 | 121.8° | 120.0° |
| O24 | N8 | H20 | 121.8° | 120.1° |
| N8 | O24 | H23 | 109.5° | 113.9° |
| H1 | C12 | H2 | 109.5° | 109.4° |
| H3 | C13 | H4 | 109.5° | 109.4° |
| H5 | C20 | H6 | 109.5° | 109.5° |
| H5 | C20 | H7 | 109.4° | 109.5° |
| H6 | C20 | H7 | 109.5° | 109.4° |
| H12 | C9 | H13 | 109.5° | 109.5° |
| H14 | C18 | H15 | 109.4° | 109.4° |
| H14 | C18 | H16 | 109.4° | 109.5° |
| H15 | C18 | H16 | 109.5° | 109.4° |
| H17 | C19 | H18 | 109.5° | 109.5° |
| H17 | C19 | H19 | 109.5° | 109.4° |
| H18 | C19 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O22 | C11 | N10 | C12 | 179.9° | 179.7° |
| O22 | C11 | C12 | C13 | 23.8° | 0.3° |
| O22 | C11 | N10 | C9 | 178.9° | 0.3° |
| O22 | C11 | C12 | H1 | 96.8° | 119.8° |
| O22 | C11 | C12 | H2 | 144.3° | 120.3° |
| O22 | C11 | N10 | H21 | 1.2° | 179.7° |
| O23 | C15 | N14 | C13 | 3.6° | 0.0° |
| O23 | C15 | N14 | O16 | 178.7° | 179.9° |
| O23 | C15 | O16 | C17 | 29.3° | 0.1° |
| O23 | C15 | N14 | H22 | 176.4° | 180.0° |
| N10 | C11 | C12 | C13 | 156.1° | 180.0° |
| C11 | N10 | C9 | H21 | 180.0° | 180.0° |
| C11 | N10 | C9 | C1 | 79.5° | 180.0° |
| N10 | C11 | C12 | H1 | 83.3° | 59.9° |
| N10 | C11 | C12 | H2 | 35.6° | 60.0° |
| C11 | N10 | C9 | H12 | 40.0° | 60.0° |
| C11 | N10 | C9 | H13 | 160.9° | 60.0° |
| C11 | C12 | C13 | H1 | 120.6° | 120.0° |
| C11 | C12 | C13 | H2 | 120.6° | 120.0° |
| C11 | C12 | C13 | N14 | 154.4° | 180.0° |
| C12 | C11 | N10 | C9 | 1.1° | 180.0° |
| C11 | C12 | H1 | H2 | 118.2° | 120.0° |
| C11 | C12 | C13 | H3 | 34.3° | 60.0° |
| C11 | C12 | C13 | H4 | 85.5° | 60.0° |
| C12 | C11 | N10 | H21 | 178.9° | 0.0° |
| C12 | C13 | N14 | H3 | 120.1° | 120.0° |
| C12 | C13 | N14 | H4 | 120.1° | 120.1° |
| C12 | C13 | N14 | C15 | 171.1° | 180.0° |
| C13 | C12 | H1 | H2 | 118.2° | 120.0° |
| C12 | C13 | H3 | H4 | 119.7° | 120.0° |
| C12 | C13 | N14 | H22 | 8.9° | 0.0° |
| C13 | N14 | C15 | H22 | 180.0° | 180.0° |
| C13 | N14 | C15 | O16 | 177.7° | 179.9° |
| N14 | C13 | C12 | H1 | 85.1° | 60.0° |
| N14 | C13 | C12 | H2 | 33.8° | 60.0° |
| N14 | C13 | H3 | H4 | 119.7° | 120.0° |
| C20 | C17 | O16 | C15 | 28.8° | 60.0° |
| C20 | C17 | C18 | O16 | 129.4° | 120.0° |
| C20 | C17 | C18 | C19 | 114.3° | 120.0° |
| C20 | C17 | O16 | C19 | 119.3° | 120.0° |
| C17 | C20 | H5 | H6 | 120.0° | 120.0° |
| C17 | C20 | H5 | H7 | 120.0° | 120.1° |
| C17 | C20 | H6 | H7 | 120.0° | 120.0° |
| C20 | C17 | C18 | H14 | 180.0° | 60.0° |
| C20 | C17 | C18 | H15 | 60.0° | 180.0° |
| C20 | C17 | C18 | H16 | 60.0° | 60.0° |
| C20 | C17 | C19 | H17 | 180.0° | 60.0° |
| C20 | C17 | C19 | H18 | 60.0° | 180.0° |
| C20 | C17 | C19 | H19 | 60.0° | 60.0° |
| N10 | C9 | C1 | H12 | 119.5° | 120.0° |
| N10 | C9 | C1 | H13 | 119.6° | 120.0° |
| N10 | C9 | C1 | C2 | 62.1° | 89.8° |
| N10 | C9 | C1 | C6 | 117.2° | 90.0° |
| N10 | C9 | H12 | H13 | 121.4° | 120.0° |
| N14 | C15 | O16 | C17 | 152.1° | 180.0° |
| C15 | N14 | C13 | H3 | 68.8° | 60.0° |
| C15 | N14 | C13 | H4 | 51.0° | 59.9° |
| C15 | O16 | C17 | C18 | 96.4° | 60.0° |
| C15 | O16 | C17 | C19 | 148.1° | 180.0° |
| O16 | C15 | N14 | H22 | 2.3° | 0.0° |
| C18 | C17 | O16 | C19 | 115.5° | 120.0° |
| C18 | C17 | C20 | H5 | 180.0° | 60.0° |
| C18 | C17 | C20 | H6 | 60.0° | 179.9° |
| C18 | C17 | C20 | H7 | 60.0° | 60.0° |
| C17 | C18 | H14 | H15 | 120.0° | 120.0° |
| C17 | C18 | H14 | H16 | 120.0° | 120.0° |
| C17 | C18 | H15 | H16 | 120.0° | 119.9° |
| C18 | C17 | C19 | H17 | 63.9° | 179.9° |
| C18 | C17 | C19 | H18 | 56.1° | 60.0° |
| C18 | C17 | C19 | H19 | 176.1° | 60.0° |
| O16 | C17 | C20 | H5 | 54.2° | 60.0° |
| O16 | C17 | C20 | H6 | 174.2° | 60.1° |
| O16 | C17 | C20 | H7 | 65.8° | 180.0° |
| O16 | C17 | C18 | H14 | 50.6° | 180.0° |
| O16 | C17 | C18 | H15 | 69.4° | 60.0° |
| O16 | C17 | C18 | H16 | 170.6° | 59.9° |
| O16 | C17 | C19 | H17 | 54.3° | 60.0° |
| O16 | C17 | C19 | H18 | 174.3° | 60.0° |
| O16 | C17 | C19 | H19 | 65.7° | 180.0° |
| C19 | C17 | C20 | H5 | 65.8° | 180.0° |
| C19 | C17 | C20 | H6 | 54.3° | 60.0° |
| C19 | C17 | C20 | H7 | 174.2° | 60.0° |
| C19 | C17 | C18 | H14 | 65.7° | 60.0° |
| C19 | C17 | C18 | H15 | 174.3° | 60.0° |
| C19 | C17 | C18 | H16 | 54.3° | 180.0° |
| C17 | C19 | H17 | H18 | 120.0° | 120.1° |
| C17 | C19 | H17 | H19 | 120.0° | 120.0° |
| C17 | C19 | H18 | H19 | 120.0° | 120.0° |
| C9 | C1 | C2 | C6 | 179.4° | 179.8° |
| C9 | C1 | C2 | C3 | 179.4° | 179.8° |
| C9 | C1 | C6 | C5 | 179.5° | 179.7° |
| C9 | C1 | C2 | H8 | 0.6° | 0.2° |
| C9 | C1 | C6 | H11 | 0.5° | 0.2° |
| C1 | C9 | H12 | H13 | 121.3° | 120.1° |
| C1 | C9 | N10 | H21 | 100.5° | 0.0° |
| C1 | C2 | C3 | H8 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 1.0° | 0.0° |
| C2 | C1 | C6 | C5 | 0.2° | 0.1° |
| C1 | C2 | C3 | H9 | 179.0° | 180.0° |
| C2 | C1 | C6 | H11 | 179.8° | 180.0° |
| C2 | C1 | C9 | H12 | 57.4° | 30.2° |
| C2 | C1 | C9 | H13 | 178.3° | 150.3° |
| C3 | C2 | C1 | C6 | 0.0° | 0.0° |
| C2 | C3 | C4 | H9 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 2.2° | 0.0° |
| C2 | C3 | C4 | C7 | 178.3° | 180.0° |
| C1 | C6 | C5 | H11 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 1.3° | 0.0° |
| C6 | C1 | C2 | H8 | 180.0° | 180.0° |
| C1 | C6 | C5 | H10 | 178.6° | 180.0° |
| C6 | C1 | C9 | H12 | 123.2° | 150.0° |
| C6 | C1 | C9 | H13 | 2.3° | 29.9° |
| O21 | C7 | C4 | C3 | 55.5° | 0.0° |
| O21 | C7 | C4 | C5 | 128.6° | 180.0° |
| O21 | C7 | C4 | N8 | 176.3° | 180.0° |
| O21 | C7 | N8 | O24 | 1.0° | 0.0° |
| O21 | C7 | N8 | H20 | 179.0° | 180.0° |
| C3 | C4 | C5 | C6 | 2.4° | 0.0° |
| C3 | C4 | C5 | C7 | 175.7° | 180.0° |
| C3 | C4 | C7 | N8 | 120.8° | 180.0° |
| C4 | C3 | C2 | H8 | 179.0° | 180.0° |
| C3 | C4 | C5 | H10 | 177.6° | 180.0° |
| C6 | C5 | C4 | H10 | 180.0° | 180.0° |
| C6 | C5 | C4 | C7 | 178.1° | 180.0° |
| C5 | C4 | C7 | N8 | 55.1° | 0.0° |
| C5 | C4 | C3 | H9 | 177.8° | 180.0° |
| C4 | C5 | C6 | H11 | 178.7° | 180.0° |
| C4 | C7 | N8 | O24 | 177.6° | 180.0° |
| C7 | C4 | C3 | H9 | 1.7° | 0.0° |
| C7 | C4 | C5 | H10 | 1.8° | 0.0° |
| C4 | C7 | N8 | H20 | 2.4° | 0.0° |
| C7 | N8 | O24 | H20 | 180.0° | 180.0° |
| C7 | N8 | O24 | H23 | 0.5° | 180.0° |
| H1 | C12 | C13 | H3 | 154.8° | 180.0° |
| H1 | C12 | C13 | H4 | 35.0° | 60.1° |
| H2 | C12 | C13 | H3 | 86.3° | 60.0° |
| H2 | C12 | C13 | H4 | 153.9° | 180.0° |
| H3 | C13 | N14 | H22 | 111.2° | 120.0° |
| H4 | C13 | N14 | H22 | 129.0° | 120.0° |
| H5 | C20 | H6 | H7 | 120.0° | 120.0° |
| H8 | C2 | C3 | H9 | 1.0° | 0.0° |
| H10 | C5 | C6 | H11 | 1.4° | 0.0° |
| H12 | C9 | N10 | H21 | 140.0° | 120.0° |
| H13 | C9 | N10 | H21 | 19.1° | 120.0° |
| H14 | C18 | H15 | H16 | 120.0° | 120.0° |
| H17 | C19 | H18 | H19 | 120.0° | 120.0° |
| H20 | N8 | O24 | H23 | 179.5° | 0.0° |
