A1CJM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C6 | sing | 1.43Å | 1.41Å | |
| O | C | doub | 1.22Å | 1.24Å | |
| C6 | C1 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | N2 | doub | 1.30Å | 1.35Å | Aromatic |
| C5 | N1 | sing | 1.35Å | 1.32Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| N2 | C3 | sing | 1.34Å | 1.38Å | Aromatic |
| C | C7 | sing | 1.43Å | 1.44Å | |
| C | N | sing | 1.35Å | 1.34Å | |
| C1 | N | sing | 1.46Å | 1.46Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| N1 | C4 | sing | 1.37Å | 1.38Å | Aromatic |
| C7 | C8 | trip | 1.17Å | 1.20Å | |
| C8 | C9 | sing | 1.43Å | 1.43Å | |
| C9 | C19 | doub | 1.40Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.35Å | 1.36Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.49Å | |
| C19 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | N3 | sing | 1.40Å | 1.41Å | |
| N3 | C14 | sing | 1.35Å | 1.34Å | |
| C14 | O3 | doub | 1.21Å | 1.23Å | |
| C14 | C15 | sing | 1.48Å | 1.49Å | |
| C18 | C15 | sing | 1.42Å | 1.41Å | Aromatic |
| C18 | C16 | doub | 1.35Å | 1.34Å | Aromatic |
| C15 | N4 | doub | 1.31Å | 1.32Å | Aromatic |
| C16 | C17 | sing | 1.51Å | 1.49Å | |
| C16 | O2 | sing | 1.34Å | 1.35Å | Aromatic |
| N4 | O2 | sing | 1.21Å | 1.42Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| O1 | H3 | sing | 0.97Å | 0.95Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| N3 | H7 | sing | 0.97Å | 1.00Å | |
| C4 | H8 | sing | 1.08Å | 1.08Å | |
| C5 | H9 | sing | 1.08Å | 1.08Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| N | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C6 | C1 | 110.8° | 109.5° |
| C6 | O1 | H3 | 109.5° | 114.1° |
| O1 | C6 | H10 | 109.1° | 109.5° |
| O1 | C6 | H11 | 109.1° | 109.5° |
| O | C | C7 | 119.5° | 120.0° |
| O | C | N | 123.2° | 120.0° |
| C6 | C1 | N | 108.1° | 109.5° |
| C6 | C1 | C2 | 110.0° | 109.5° |
| C6 | C1 | H1 | 108.8° | 109.5° |
| C1 | C6 | H10 | 109.2° | 109.5° |
| C1 | C6 | H11 | 109.1° | 109.4° |
| C11 | C10 | C9 | 120.2° | 120.0° |
| C10 | C11 | C12 | 120.4° | 120.3° |
| C11 | C10 | H12 | 119.9° | 120.0° |
| C10 | C11 | H13 | 119.8° | 119.8° |
| C10 | C9 | C8 | 119.1° | 120.1° |
| C10 | C9 | C19 | 119.6° | 119.7° |
| C9 | C10 | H12 | 119.9° | 120.0° |
| N2 | C5 | N1 | 111.3° | 108.7° |
| C5 | N2 | C3 | 107.7° | 109.3° |
| N2 | C5 | H9 | 124.3° | 125.6° |
| C5 | N1 | C4 | 105.5° | 107.1° |
| C5 | N1 | H2 | 127.3° | 126.4° |
| N1 | C5 | H9 | 124.4° | 125.6° |
| C11 | C12 | C13 | 120.0° | 120.3° |
| C12 | C11 | H13 | 119.8° | 119.9° |
| C11 | C12 | H14 | 120.0° | 119.9° |
| N2 | C3 | C4 | 105.3° | 108.0° |
| N2 | C3 | C2 | 122.7° | 126.0° |
| C7 | C | N | 117.2° | 120.0° |
| C | C7 | C8 | 165.0° | 180.0° |
| C | N | C1 | 122.1° | 120.0° |
| C | N | H20 | 119.0° | 120.0° |
| N | C1 | C2 | 111.7° | 109.5° |
| N | C1 | H1 | 109.6° | 109.4° |
| C1 | N | H20 | 119.0° | 120.0° |
| C1 | C2 | C3 | 112.5° | 109.5° |
| C2 | C1 | H1 | 108.6° | 109.4° |
| C1 | C2 | H4 | 108.7° | 109.5° |
| C1 | C2 | H5 | 108.7° | 109.5° |
| N1 | C4 | C3 | 110.2° | 106.8° |
| C4 | N1 | H2 | 127.3° | 126.4° |
| N1 | C4 | H8 | 124.9° | 126.5° |
| C7 | C8 | C9 | 172.5° | 180.0° |
| C8 | C9 | C19 | 121.3° | 120.2° |
| C9 | C19 | C13 | 119.8° | 119.8° |
| C9 | C19 | H19 | 120.1° | 120.1° |
| C12 | C13 | C19 | 120.0° | 120.0° |
| C12 | C13 | N3 | 114.8° | 120.0° |
| C13 | C12 | H14 | 120.0° | 119.8° |
| C4 | C3 | C2 | 131.9° | 126.0° |
| C3 | C4 | H8 | 124.9° | 126.6° |
| C3 | C2 | H4 | 108.7° | 109.5° |
| C3 | C2 | H5 | 108.7° | 109.4° |
| C19 | C13 | N3 | 125.2° | 120.0° |
| C13 | C19 | H19 | 120.1° | 120.1° |
| C13 | N3 | C14 | 129.4° | 120.0° |
| C13 | N3 | H7 | 115.3° | 120.0° |
| N3 | C14 | O3 | 124.7° | 120.0° |
| N3 | C14 | C15 | 113.2° | 120.0° |
| C14 | N3 | H7 | 115.3° | 120.0° |
| O3 | C14 | C15 | 122.1° | 120.0° |
| C14 | C15 | C18 | 127.3° | 127.0° |
| C14 | C15 | N4 | 120.8° | 126.9° |
| C15 | C18 | C16 | 104.7° | 104.0° |
| C18 | C15 | N4 | 111.8° | 106.1° |
| C15 | C18 | H18 | 127.6° | 128.1° |
| C18 | C16 | C17 | 134.3° | 126.7° |
| C18 | C16 | O2 | 110.1° | 106.6° |
| C16 | C18 | H18 | 127.7° | 128.0° |
| C15 | N4 | O2 | 104.8° | 111.4° |
| C17 | C16 | O2 | 115.6° | 126.7° |
| C16 | C17 | H15 | 109.5° | 109.5° |
| C16 | C17 | H16 | 109.5° | 109.5° |
| C16 | C17 | H17 | 109.4° | 109.5° |
| C16 | O2 | N4 | 108.5° | 111.9° |
| H4 | C2 | H5 | 109.5° | 109.4° |
| H10 | C6 | H11 | 109.5° | 109.5° |
| H15 | C17 | H16 | 109.5° | 109.5° |
| H15 | C17 | H17 | 109.5° | 109.5° |
| H16 | C17 | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C6 | C1 | H10 | 120.2° | 120.1° |
| O1 | C6 | C1 | H11 | 120.2° | 120.0° |
| O1 | C6 | C1 | N | 55.7° | 65.0° |
| O1 | C6 | C1 | C2 | 177.8° | 55.0° |
| O1 | C6 | C1 | H1 | 63.2° | 175.0° |
| O1 | C6 | H10 | H11 | 119.4° | 120.1° |
| O | C | C7 | N | 178.1° | 180.0° |
| O | C | N | C1 | 2.7° | 0.0° |
| O | C | C7 | C8 | 4.8° | 3.1° |
| O | C | N | H20 | 177.3° | 180.0° |
| C6 | C1 | N | C | 100.9° | 85.0° |
| C6 | C1 | N | C2 | 121.2° | 120.0° |
| C6 | C1 | N | H1 | 118.4° | 120.0° |
| C6 | C1 | C2 | H1 | 119.0° | 120.1° |
| C6 | C1 | C2 | C3 | 56.5° | 175.0° |
| C1 | C6 | O1 | H3 | 180.0° | 180.0° |
| C6 | C1 | C2 | H4 | 176.9° | 64.9° |
| C6 | C1 | C2 | H5 | 64.0° | 55.0° |
| C1 | C6 | H10 | H11 | 119.4° | 119.9° |
| C6 | C1 | N | H20 | 79.1° | 95.0° |
| C11 | C10 | C9 | H12 | 180.0° | 179.9° |
| C10 | C11 | C12 | H13 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 177.4° | 180.0° |
| C11 | C10 | C9 | C19 | 0.9° | 0.3° |
| C10 | C11 | C12 | C13 | 1.0° | 0.1° |
| C10 | C11 | C12 | H14 | 179.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.2° | 0.1° |
| C10 | C9 | C8 | C7 | 1.7° | 99.5° |
| C10 | C9 | C8 | C19 | 178.3° | 179.7° |
| C10 | C9 | C19 | C13 | 0.4° | 0.5° |
| C9 | C10 | C11 | H13 | 179.7° | 180.0° |
| C10 | C9 | C19 | H19 | 179.6° | 179.8° |
| N2 | C5 | N1 | H9 | 180.0° | 179.7° |
| N2 | C5 | N1 | C4 | 0.0° | 0.0° |
| C5 | N2 | C3 | C4 | 0.7° | 0.5° |
| C5 | N2 | C3 | C2 | 176.3° | 179.9° |
| N2 | C5 | N1 | H2 | 180.0° | 179.7° |
| N1 | C5 | N2 | C3 | 0.5° | 0.3° |
| C5 | N1 | C4 | H2 | 180.0° | 179.8° |
| C5 | N1 | C4 | C3 | 0.4° | 0.3° |
| C5 | N1 | C4 | H8 | 179.6° | 179.8° |
| C11 | C12 | C13 | H14 | 180.0° | 179.9° |
| C11 | C12 | C13 | C19 | 1.6° | 0.3° |
| C11 | C12 | C13 | N3 | 176.2° | 179.9° |
| C12 | C11 | C10 | H12 | 179.8° | 180.0° |
| N2 | C3 | C2 | C1 | 67.6° | 54.9° |
| N2 | C3 | C4 | N1 | 0.7° | 0.5° |
| N2 | C3 | C4 | C2 | 176.6° | 179.5° |
| N2 | C3 | C2 | H4 | 52.9° | 175.0° |
| N2 | C3 | C2 | H5 | 172.0° | 65.1° |
| N2 | C3 | C4 | H8 | 179.3° | 179.6° |
| C3 | N2 | C5 | H9 | 179.5° | 180.0° |
| C7 | C | N | C1 | 175.3° | 180.0° |
| C | C7 | C8 | C9 | 9.0° | 77.2° |
| C7 | C | N | H20 | 4.8° | 0.0° |
| C | N | C1 | H20 | 180.0° | 180.0° |
| C | N | C1 | C2 | 137.9° | 155.0° |
| N | C | C7 | C8 | 173.3° | 176.9° |
| C | N | C1 | H1 | 17.5° | 35.0° |
| N | C1 | C2 | H1 | 121.0° | 119.9° |
| N | C1 | C2 | C3 | 176.5° | 65.0° |
| N | C1 | C2 | H4 | 63.1° | 55.1° |
| N | C1 | C2 | H5 | 56.0° | 175.0° |
| N | C1 | C6 | H10 | 64.5° | 55.0° |
| N | C1 | C6 | H11 | 175.9° | 175.0° |
| C1 | C2 | C3 | C4 | 108.5° | 124.4° |
| C1 | C2 | C3 | H4 | 120.4° | 120.1° |
| C1 | C2 | C3 | H5 | 120.5° | 120.0° |
| C1 | C2 | H4 | H5 | 118.6° | 120.0° |
| C2 | C1 | C6 | H10 | 57.7° | 175.0° |
| C2 | C1 | C6 | H11 | 62.0° | 65.0° |
| C2 | C1 | N | H20 | 42.1° | 25.0° |
| N1 | C4 | C3 | H8 | 180.0° | 180.0° |
| N1 | C4 | C3 | C2 | 175.9° | 179.9° |
| C4 | N1 | C5 | H9 | 180.0° | 179.7° |
| C7 | C8 | C9 | C19 | 176.6° | 80.3° |
| C8 | C9 | C19 | C13 | 177.9° | 179.8° |
| C8 | C9 | C10 | H12 | 2.6° | 0.1° |
| C8 | C9 | C19 | H19 | 2.1° | 0.0° |
| C9 | C19 | C13 | C12 | 0.9° | 0.5° |
| C9 | C19 | C13 | H19 | 180.0° | 179.7° |
| C9 | C19 | C13 | N3 | 176.6° | 179.7° |
| C19 | C9 | C10 | H12 | 179.1° | 179.8° |
| C12 | C13 | C19 | N3 | 177.5° | 179.8° |
| C12 | C13 | N3 | C14 | 167.2° | 144.9° |
| C12 | C13 | N3 | H7 | 12.8° | 35.1° |
| C13 | C12 | C11 | H13 | 179.0° | 180.0° |
| C12 | C13 | C19 | H19 | 179.1° | 179.8° |
| C3 | C4 | N1 | H2 | 179.5° | 180.0° |
| C4 | C3 | C2 | H4 | 131.0° | 4.4° |
| C4 | C3 | C2 | H5 | 11.9° | 115.6° |
| C3 | C2 | C1 | H1 | 62.6° | 54.9° |
| C3 | C2 | H4 | H5 | 118.6° | 120.0° |
| C2 | C3 | C4 | H8 | 4.1° | 0.1° |
| C19 | C13 | N3 | C14 | 15.1° | 35.3° |
| C19 | C13 | N3 | H7 | 164.8° | 144.7° |
| C19 | C13 | C12 | H14 | 178.4° | 179.8° |
| C13 | N3 | C14 | H7 | 180.0° | 180.0° |
| C13 | N3 | C14 | O3 | 3.3° | 4.6° |
| C13 | N3 | C14 | C15 | 173.6° | 175.4° |
| N3 | C13 | C12 | H14 | 3.8° | 0.0° |
| N3 | C13 | C19 | H19 | 3.4° | 0.0° |
| N3 | C14 | O3 | C15 | 176.7° | 180.0° |
| N3 | C14 | C15 | C18 | 37.0° | 179.7° |
| N3 | C14 | C15 | N4 | 140.9° | 0.0° |
| O3 | C14 | C15 | C18 | 140.0° | 0.2° |
| O3 | C14 | C15 | N4 | 42.1° | 179.9° |
| O3 | C14 | N3 | H7 | 176.7° | 175.4° |
| C14 | C15 | C18 | N4 | 178.0° | 179.7° |
| C14 | C15 | C18 | C16 | 177.6° | 180.0° |
| C14 | C15 | N4 | O2 | 177.7° | 180.0° |
| C15 | C14 | N3 | H7 | 6.3° | 4.6° |
| C14 | C15 | C18 | H18 | 2.4° | 0.0° |
| C15 | C18 | C16 | H18 | 180.0° | 180.0° |
| C15 | C18 | C16 | C17 | 179.3° | 179.9° |
| C15 | C18 | C16 | O2 | 0.3° | 0.2° |
| C18 | C15 | N4 | O2 | 0.5° | 0.3° |
| C16 | C18 | C15 | N4 | 0.5° | 0.3° |
| C18 | C16 | C17 | O2 | 179.5° | 179.9° |
| C18 | C16 | O2 | N4 | 0.0° | 0.0° |
| C18 | C16 | C17 | H15 | 179.5° | 180.0° |
| C18 | C16 | C17 | H16 | 59.5° | 60.0° |
| C18 | C16 | C17 | H17 | 60.5° | 59.9° |
| C15 | N4 | O2 | C16 | 0.3° | 0.2° |
| N4 | C15 | C18 | H18 | 179.5° | 179.7° |
| C17 | C16 | O2 | N4 | 179.6° | 180.0° |
| C16 | C17 | H15 | H16 | 120.0° | 120.0° |
| C16 | C17 | H15 | H17 | 120.0° | 120.0° |
| C16 | C17 | H16 | H17 | 120.0° | 120.0° |
| C17 | C16 | C18 | H18 | 0.7° | 0.2° |
| O2 | C16 | C17 | H15 | 0.0° | 0.0° |
| O2 | C16 | C17 | H16 | 120.0° | 120.0° |
| O2 | C16 | C17 | H17 | 120.0° | 120.0° |
| O2 | C16 | C18 | H18 | 179.7° | 179.8° |
| H1 | C1 | C2 | H4 | 57.9° | 175.0° |
| H1 | C1 | C2 | H5 | 177.0° | 65.1° |
| H1 | C1 | C6 | H10 | 176.6° | 64.9° |
| H1 | C1 | C6 | H11 | 57.0° | 55.0° |
| H1 | C1 | N | H20 | 162.5° | 145.0° |
| H2 | N1 | C4 | H8 | 0.5° | 0.0° |
| H2 | N1 | C5 | H9 | 0.0° | 0.1° |
| H3 | O1 | C6 | H10 | 59.8° | 60.0° |
| H3 | O1 | C6 | H11 | 59.8° | 60.0° |
| H12 | C10 | C11 | H13 | 0.2° | 0.1° |
| H13 | C11 | C12 | H14 | 1.0° | 0.1° |
| H15 | C17 | H16 | H17 | 120.0° | 120.0° |
