1M4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O15 | C11 | doub | 1.21Å | 1.23Å | |
| C19 | C9 | sing | 1.53Å | 1.54Å | |
| C11 | N12 | sing | 1.35Å | 1.39Å | |
| C11 | C7 | sing | 1.51Å | 1.54Å | |
| C17 | N12 | sing | 1.47Å | 1.47Å | |
| C8 | C9 | sing | 1.53Å | 1.55Å | |
| C8 | C7 | sing | 1.53Å | 1.55Å | |
| O10 | C9 | sing | 1.43Å | 1.43Å | |
| O10 | C2 | sing | 1.36Å | 1.38Å | |
| C9 | C18 | sing | 1.53Å | 1.55Å | |
| N12 | C13 | sing | 1.37Å | 1.38Å | |
| C7 | C1 | sing | 1.50Å | 1.53Å | |
| C7 | N14 | sing | 1.47Å | 1.47Å | |
| C2 | C1 | doub | 1.39Å | 1.42Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.42Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | N14 | doub | 1.30Å | 1.34Å | |
| C13 | N16 | sing | 1.37Å | 1.34Å | |
| C5 | BR1 | sing | 1.89Å | 1.90Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| N16 | H6 | sing | 0.97Å | 1.00Å | |
| N16 | H7 | sing | 0.97Å | 1.00Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O15 | C11 | N12 | 124.6° | 127.6° |
| O15 | C11 | C7 | 127.1° | 127.5° |
| C19 | C9 | C8 | 110.6° | 109.6° |
| C19 | C9 | O10 | 106.8° | 109.8° |
| C19 | C9 | C18 | 108.8° | 109.6° |
| C9 | C19 | H14 | 109.5° | 109.5° |
| C9 | C19 | H15 | 109.5° | 109.4° |
| C9 | C19 | H16 | 109.5° | 109.4° |
| N12 | C11 | C7 | 108.3° | 104.9° |
| C11 | N12 | C17 | 125.0° | 124.7° |
| C11 | N12 | C13 | 108.6° | 110.6° |
| C11 | C7 | C8 | 110.2° | 110.4° |
| C11 | C7 | C1 | 107.4° | 110.4° |
| C11 | C7 | N14 | 100.9° | 104.4° |
| C17 | N12 | C13 | 126.4° | 124.7° |
| N12 | C17 | H8 | 109.5° | 109.5° |
| N12 | C17 | H9 | 109.5° | 109.5° |
| N12 | C17 | H10 | 109.5° | 109.5° |
| C9 | C8 | C7 | 113.9° | 108.3° |
| C8 | C9 | O10 | 107.9° | 108.5° |
| C8 | C9 | C18 | 111.0° | 109.6° |
| C9 | C8 | H4 | 108.3° | 109.7° |
| C9 | C8 | H5 | 108.3° | 109.7° |
| C8 | C7 | C1 | 114.2° | 110.6° |
| C8 | C7 | N14 | 110.8° | 110.4° |
| C7 | C8 | H4 | 108.3° | 109.7° |
| C7 | C8 | H5 | 108.4° | 109.6° |
| C9 | O10 | C2 | 120.6° | 118.1° |
| O10 | C9 | C18 | 111.7° | 109.6° |
| O10 | C2 | C1 | 120.2° | 121.6° |
| O10 | C2 | C3 | 120.3° | 118.7° |
| C9 | C18 | H11 | 109.5° | 109.5° |
| C9 | C18 | H12 | 109.4° | 109.5° |
| C9 | C18 | H13 | 109.5° | 109.5° |
| N12 | C13 | N14 | 111.6° | 112.7° |
| N12 | C13 | N16 | 125.1° | 123.6° |
| C1 | C7 | N14 | 112.4° | 110.5° |
| C7 | C1 | C2 | 119.9° | 121.1° |
| C7 | C1 | C6 | 120.3° | 119.1° |
| C7 | N14 | C13 | 110.6° | 107.3° |
| C1 | C2 | C3 | 119.5° | 119.7° |
| C2 | C1 | C6 | 119.8° | 119.8° |
| C2 | C3 | C4 | 120.8° | 120.3° |
| C2 | C3 | H1 | 119.6° | 119.8° |
| C1 | C6 | C5 | 120.6° | 120.3° |
| C1 | C6 | H3 | 119.7° | 119.8° |
| C3 | C4 | C5 | 119.8° | 119.9° |
| C4 | C3 | H1 | 119.6° | 119.9° |
| C3 | C4 | H2 | 120.1° | 120.0° |
| C6 | C5 | C4 | 119.5° | 120.0° |
| C6 | C5 | BR1 | 120.0° | 120.0° |
| C5 | C6 | H3 | 119.7° | 119.9° |
| C4 | C5 | BR1 | 120.4° | 120.0° |
| C5 | C4 | H2 | 120.1° | 120.0° |
| N14 | C13 | N16 | 123.3° | 123.6° |
| C13 | N16 | H6 | 120.0° | 120.0° |
| C13 | N16 | H7 | 120.0° | 120.0° |
| H4 | C8 | H5 | 109.5° | 109.7° |
| H6 | N16 | H7 | 120.0° | 120.0° |
| H8 | C17 | H9 | 109.5° | 109.5° |
| H8 | C17 | H10 | 109.5° | 109.5° |
| H9 | C17 | H10 | 109.5° | 109.5° |
| H11 | C18 | H12 | 109.5° | 109.4° |
| H11 | C18 | H13 | 109.5° | 109.4° |
| H12 | C18 | H13 | 109.5° | 109.5° |
| H14 | C19 | H15 | 109.4° | 109.5° |
| H14 | C19 | H16 | 109.5° | 109.5° |
| H15 | C19 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O15 | C11 | N12 | C7 | 178.6° | 179.9° |
| O15 | C11 | N12 | C17 | 0.7° | 0.1° |
| O15 | C11 | C7 | C8 | 63.5° | 61.4° |
| O15 | C11 | N12 | C13 | 178.7° | 179.9° |
| O15 | C11 | C7 | C1 | 61.4° | 61.2° |
| O15 | C11 | C7 | N14 | 179.3° | 179.9° |
| C19 | C9 | C8 | O10 | 116.5° | 119.9° |
| C19 | C9 | C8 | C18 | 120.8° | 120.4° |
| C19 | C9 | C8 | C7 | 168.0° | 176.5° |
| C19 | C9 | O10 | C18 | 118.8° | 120.5° |
| C19 | C9 | O10 | C2 | 171.6° | 169.2° |
| C19 | C9 | C8 | H4 | 47.3° | 56.7° |
| C19 | C9 | C8 | H5 | 71.4° | 63.9° |
| C19 | C9 | C18 | H11 | 180.0° | 60.4° |
| C19 | C9 | C18 | H12 | 60.0° | 59.6° |
| C19 | C9 | C18 | H13 | 60.0° | 179.6° |
| C9 | C19 | H14 | H15 | 120.0° | 120.0° |
| C9 | C19 | H14 | H16 | 120.0° | 120.0° |
| C9 | C19 | H15 | H16 | 120.0° | 120.0° |
| C11 | N12 | C17 | C13 | 179.3° | 179.9° |
| N12 | C11 | C7 | C8 | 117.9° | 118.7° |
| N12 | C11 | C7 | C1 | 117.1° | 118.7° |
| N12 | C11 | C7 | N14 | 0.7° | 0.0° |
| C11 | N12 | C13 | N14 | 0.6° | 0.1° |
| C11 | N12 | C13 | N16 | 179.6° | 180.0° |
| C11 | N12 | C17 | H8 | 180.0° | 90.0° |
| C11 | N12 | C17 | H9 | 60.0° | 150.1° |
| C11 | N12 | C17 | H10 | 60.0° | 30.0° |
| C7 | C11 | N12 | C17 | 179.3° | 180.0° |
| C11 | C7 | C8 | C9 | 149.3° | 169.7° |
| C11 | C7 | C8 | C1 | 121.0° | 122.5° |
| C11 | C7 | C8 | N14 | 110.8° | 114.9° |
| C7 | C11 | N12 | C13 | 0.1° | 0.0° |
| C11 | C7 | C1 | N14 | 110.1° | 114.9° |
| C11 | C7 | C1 | C2 | 124.4° | 140.0° |
| C11 | C7 | C1 | C6 | 55.5° | 40.3° |
| C11 | C7 | N14 | C13 | 1.1° | 0.1° |
| C11 | C7 | C8 | H4 | 28.7° | 70.6° |
| C11 | C7 | C8 | H5 | 90.0° | 50.0° |
| C17 | N12 | C13 | N14 | 180.0° | 180.0° |
| C17 | N12 | C13 | N16 | 1.0° | 0.1° |
| N12 | C17 | H8 | H9 | 120.0° | 120.0° |
| N12 | C17 | H8 | H10 | 120.0° | 120.0° |
| N12 | C17 | H9 | H10 | 120.0° | 120.0° |
| C9 | C8 | C7 | H4 | 120.6° | 119.8° |
| C9 | C8 | C7 | H5 | 120.7° | 119.6° |
| C8 | C9 | O10 | C18 | 122.2° | 119.7° |
| C8 | C9 | O10 | C2 | 52.7° | 49.4° |
| C9 | C8 | C7 | C1 | 28.3° | 47.2° |
| C9 | C8 | C7 | N14 | 99.8° | 75.4° |
| C9 | C8 | H4 | H5 | 118.0° | 120.6° |
| C8 | C9 | C18 | H11 | 58.1° | 60.0° |
| C8 | C9 | C18 | H12 | 61.9° | 180.0° |
| C8 | C9 | C18 | H13 | 178.1° | 60.0° |
| C8 | C9 | C19 | H14 | 180.0° | 60.0° |
| C8 | C9 | C19 | H15 | 60.0° | 180.0° |
| C8 | C9 | C19 | H16 | 60.0° | 60.0° |
| C7 | C8 | C9 | O10 | 51.5° | 63.6° |
| C7 | C8 | C9 | C18 | 71.2° | 56.1° |
| C8 | C7 | C1 | N14 | 127.3° | 122.6° |
| C8 | C7 | C1 | C2 | 1.8° | 17.5° |
| C8 | C7 | C1 | C6 | 178.1° | 162.8° |
| C8 | C7 | N14 | C13 | 117.9° | 118.6° |
| C7 | C8 | H4 | H5 | 118.0° | 120.5° |
| C9 | O10 | C2 | C1 | 27.5° | 18.2° |
| C9 | O10 | C2 | C3 | 152.8° | 162.2° |
| O10 | C9 | C8 | H4 | 69.2° | 176.6° |
| O10 | C9 | C8 | H5 | 172.1° | 56.0° |
| O10 | C9 | C18 | H11 | 62.4° | 179.0° |
| O10 | C9 | C18 | H12 | 177.6° | 61.0° |
| O10 | C9 | C18 | H13 | 57.6° | 59.0° |
| O10 | C9 | C19 | H14 | 62.8° | 59.1° |
| O10 | C9 | C19 | H15 | 177.2° | 60.9° |
| O10 | C9 | C19 | H16 | 57.2° | 179.1° |
| C2 | O10 | C9 | C18 | 69.6° | 70.2° |
| O10 | C2 | C1 | C7 | 0.6° | 1.1° |
| O10 | C2 | C1 | C3 | 179.7° | 179.6° |
| O10 | C2 | C1 | C6 | 179.5° | 179.2° |
| O10 | C2 | C3 | C4 | 179.6° | 179.3° |
| O10 | C2 | C3 | H1 | 0.4° | 0.7° |
| C18 | C9 | C8 | H4 | 168.1° | 63.6° |
| C18 | C9 | C8 | H5 | 49.5° | 175.7° |
| C9 | C18 | H11 | H12 | 120.0° | 120.0° |
| C9 | C18 | H11 | H13 | 120.0° | 120.0° |
| C9 | C18 | H12 | H13 | 120.0° | 120.0° |
| C18 | C9 | C19 | H14 | 57.9° | 179.6° |
| C18 | C9 | C19 | H15 | 62.1° | 59.6° |
| C18 | C9 | C19 | H16 | 177.9° | 60.4° |
| N12 | C13 | N14 | C7 | 1.2° | 0.1° |
| N12 | C13 | N14 | N16 | 178.9° | 179.9° |
| N12 | C13 | N16 | H6 | 178.8° | 0.0° |
| N12 | C13 | N16 | H7 | 1.2° | 180.0° |
| C13 | N12 | C17 | H8 | 0.7° | 90.0° |
| C13 | N12 | C17 | H9 | 119.3° | 30.0° |
| C13 | N12 | C17 | H10 | 120.7° | 150.0° |
| C7 | C1 | C2 | C6 | 179.9° | 179.7° |
| C7 | C1 | C2 | C3 | 179.1° | 179.3° |
| C7 | C1 | C6 | C5 | 179.4° | 179.4° |
| C1 | C7 | N14 | C13 | 113.0° | 118.7° |
| C7 | C1 | C6 | H3 | 0.6° | 0.5° |
| C1 | C7 | C8 | H4 | 92.3° | 167.0° |
| C1 | C7 | C8 | H5 | 149.0° | 72.5° |
| N14 | C7 | C1 | C2 | 125.5° | 105.1° |
| N14 | C7 | C1 | C6 | 54.6° | 74.6° |
| C7 | N14 | C13 | N16 | 179.9° | 180.0° |
| N14 | C7 | C8 | H4 | 139.5° | 44.4° |
| N14 | C7 | C8 | H5 | 20.8° | 164.9° |
| C1 | C2 | C3 | C4 | 0.7° | 0.2° |
| C2 | C1 | C6 | C5 | 0.5° | 0.3° |
| C1 | C2 | C3 | H1 | 179.3° | 179.7° |
| C2 | C1 | C6 | H3 | 179.5° | 179.8° |
| C3 | C2 | C1 | C6 | 0.8° | 0.4° |
| C2 | C3 | C4 | H1 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.0° |
| C2 | C3 | C4 | H2 | 179.7° | 180.0° |
| C1 | C6 | C5 | H3 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.2° | 0.0° |
| C1 | C6 | C5 | BR1 | 179.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C3 | C4 | C5 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | BR1 | 180.0° | 179.9° |
| C6 | C5 | C4 | BR1 | 179.9° | 180.0° |
| C6 | C5 | C4 | H2 | 180.0° | 179.9° |
| C5 | C4 | C3 | H1 | 179.7° | 180.0° |
| C4 | C5 | C6 | H3 | 179.8° | 180.0° |
| N14 | C13 | N16 | H6 | 0.0° | 179.9° |
| N14 | C13 | N16 | H7 | 180.0° | 0.1° |
| C13 | N16 | H6 | H7 | 180.0° | 180.0° |
| BR1 | C5 | C4 | H2 | 0.1° | 0.1° |
| BR1 | C5 | C6 | H3 | 0.1° | 0.0° |
| H1 | C3 | C4 | H2 | 0.3° | 0.1° |
| H8 | C17 | H9 | H10 | 120.0° | 120.0° |
| H11 | C18 | H12 | H13 | 120.0° | 119.9° |
| H14 | C19 | H15 | H16 | 120.0° | 120.0° |
