A1CJZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C8 | C7 | sing | 1.53Å | 1.54Å | |
| C8 | C9 | sing | 1.51Å | 1.53Å | |
| C7 | N1 | sing | 1.46Å | 1.45Å | |
| O3 | C9 | doub | 1.21Å | 1.24Å | |
| C9 | O1 | sing | 1.34Å | 1.25Å | |
| N1 | C10 | sing | 1.35Å | 1.33Å | |
| O2 | C10 | doub | 1.22Å | 1.23Å | |
| C10 | C11 | sing | 1.48Å | 1.49Å | |
| C11 | N2 | doub | 1.33Å | 1.36Å | Aromatic |
| C11 | C14 | sing | 1.40Å | 1.41Å | Aromatic |
| N2 | C12 | sing | 1.32Å | 1.33Å | Aromatic |
| C15 | C14 | sing | 1.46Å | 1.44Å | Aromatic |
| C15 | C16 | doub | 1.35Å | 1.37Å | Aromatic |
| C14 | C13 | doub | 1.42Å | 1.41Å | Aromatic |
| C12 | N3 | doub | 1.32Å | 1.33Å | Aromatic |
| C16 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C13 | N3 | sing | 1.33Å | 1.36Å | Aromatic |
| C13 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| N4 | H14 | sing | 0.97Å | 1.00Å | |
| O1 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C3 | C2 | 119.9° | 120.0° |
| C3 | C4 | C5 | 119.6° | 120.0° |
| C4 | C3 | H4 | 120.0° | 120.0° |
| C3 | C4 | H5 | 120.2° | 120.0° |
| C3 | C2 | C1 | 119.6° | 120.0° |
| C3 | C2 | C17 | 120.4° | 120.0° |
| C2 | C3 | H4 | 120.0° | 120.0° |
| C4 | C5 | C6 | 120.7° | 120.0° |
| C5 | C4 | H5 | 120.2° | 120.1° |
| C4 | C5 | H6 | 119.6° | 119.9° |
| C1 | C2 | C17 | 120.1° | 120.0° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C17 | C6 | 119.5° | 120.0° |
| C2 | C17 | H15 | 120.2° | 120.0° |
| C5 | C6 | C17 | 119.9° | 120.0° |
| C5 | C6 | C7 | 118.7° | 120.0° |
| C6 | C5 | H6 | 119.6° | 120.0° |
| C17 | C6 | C7 | 121.4° | 120.0° |
| C6 | C17 | H15 | 120.3° | 120.0° |
| C6 | C7 | C8 | 116.7° | 109.5° |
| C6 | C7 | N1 | 110.2° | 109.5° |
| C6 | C7 | H7 | 107.5° | 109.5° |
| C7 | C8 | C9 | 108.3° | 109.4° |
| C8 | C7 | N1 | 106.8° | 109.5° |
| C8 | C7 | H7 | 107.2° | 109.4° |
| C7 | C8 | H9 | 109.8° | 109.4° |
| C7 | C8 | H8 | 109.7° | 109.4° |
| C8 | C9 | O3 | 116.3° | 120.0° |
| C8 | C9 | O1 | 117.2° | 119.9° |
| C9 | C8 | H9 | 109.7° | 109.5° |
| C9 | C8 | H8 | 109.7° | 109.5° |
| C7 | N1 | C10 | 125.0° | 120.0° |
| N1 | C7 | H7 | 108.3° | 109.5° |
| C7 | N1 | H10 | 117.5° | 120.1° |
| O3 | C9 | O1 | 126.4° | 120.0° |
| C9 | O1 | H16 | 109.5° | 117.0° |
| N1 | C10 | O2 | 123.8° | 120.1° |
| N1 | C10 | C11 | 113.7° | 120.0° |
| C10 | N1 | H10 | 117.5° | 120.0° |
| O2 | C10 | C11 | 122.4° | 120.0° |
| C10 | C11 | N2 | 119.3° | 120.9° |
| C10 | C11 | C14 | 120.4° | 120.9° |
| N2 | C11 | C14 | 120.2° | 118.2° |
| C11 | N2 | C12 | 118.5° | 121.0° |
| C11 | C14 | C15 | 137.8° | 135.3° |
| C11 | C14 | C13 | 114.7° | 118.6° |
| N2 | C12 | N3 | 127.5° | 122.9° |
| N2 | C12 | H11 | 116.2° | 118.5° |
| C14 | C15 | C16 | 106.8° | 106.9° |
| C15 | C14 | C13 | 107.5° | 106.1° |
| C14 | C15 | H12 | 126.6° | 126.6° |
| C15 | C16 | N4 | 108.9° | 109.9° |
| C16 | C15 | H12 | 126.6° | 126.5° |
| C15 | C16 | H13 | 125.6° | 125.1° |
| C14 | C13 | N3 | 125.5° | 118.5° |
| C14 | C13 | N4 | 106.7° | 107.0° |
| C12 | N3 | C13 | 113.6° | 120.8° |
| N3 | C12 | H11 | 116.3° | 118.6° |
| C16 | N4 | C13 | 110.1° | 110.0° |
| N4 | C16 | H13 | 125.5° | 125.0° |
| C16 | N4 | H14 | 125.0° | 125.0° |
| N3 | C13 | N4 | 127.8° | 134.5° |
| C13 | N4 | H14 | 125.0° | 125.0° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.4° | 109.5° |
| H9 | C8 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C3 | C2 | H4 | 180.0° | 179.8° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 179.3° | 180.0° |
| C4 | C3 | C2 | C17 | 0.9° | 0.0° |
| C3 | C4 | C5 | C6 | 1.3° | 0.0° |
| C3 | C4 | C5 | H6 | 178.7° | 179.9° |
| C2 | C3 | C4 | C5 | 1.2° | 0.0° |
| C3 | C2 | C1 | C17 | 179.8° | 180.0° |
| C3 | C2 | C17 | C6 | 0.7° | 0.1° |
| C3 | C2 | C17 | H15 | 179.3° | 180.0° |
| C3 | C2 | C1 | H2 | 89.9° | 90.0° |
| C3 | C2 | C1 | H3 | 150.1° | 150.0° |
| C3 | C2 | C1 | H1 | 30.1° | 30.0° |
| C2 | C3 | C4 | H5 | 178.8° | 180.0° |
| C4 | C5 | C6 | H6 | 180.0° | 179.9° |
| C4 | C5 | C6 | C17 | 1.0° | 0.0° |
| C4 | C5 | C6 | C7 | 179.7° | 180.0° |
| C5 | C4 | C3 | H4 | 178.8° | 179.8° |
| C1 | C2 | C17 | C6 | 179.6° | 180.0° |
| C1 | C2 | C3 | H4 | 0.7° | 0.2° |
| C1 | C2 | C17 | H15 | 0.4° | 0.1° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C2 | C17 | C6 | C5 | 0.7° | 0.1° |
| C2 | C17 | C6 | H15 | 180.0° | 179.9° |
| C2 | C17 | C6 | C7 | 179.3° | 180.0° |
| C17 | C2 | C3 | H4 | 179.1° | 179.8° |
| C17 | C2 | C1 | H2 | 89.9° | 90.1° |
| C17 | C2 | C1 | H3 | 30.2° | 29.9° |
| C17 | C2 | C1 | H1 | 150.1° | 150.0° |
| C5 | C6 | C17 | C7 | 178.7° | 180.0° |
| C5 | C6 | C7 | C8 | 137.2° | 80.0° |
| C5 | C6 | C7 | N1 | 100.9° | 40.0° |
| C5 | C6 | C17 | H15 | 179.3° | 180.0° |
| C6 | C5 | C4 | H5 | 178.8° | 180.0° |
| C5 | C6 | C7 | H7 | 16.9° | 160.0° |
| C17 | C6 | C7 | C8 | 44.2° | 100.0° |
| C17 | C6 | C7 | N1 | 77.8° | 140.0° |
| C17 | C6 | C5 | H6 | 179.0° | 179.9° |
| C17 | C6 | C7 | H7 | 164.5° | 19.9° |
| C6 | C7 | C8 | N1 | 123.7° | 120.0° |
| C6 | C7 | C8 | H7 | 120.4° | 120.0° |
| C6 | C7 | C8 | C9 | 168.6° | 174.3° |
| C6 | C7 | N1 | H7 | 117.3° | 120.0° |
| C6 | C7 | N1 | C10 | 58.1° | 87.7° |
| C7 | C6 | C17 | H15 | 0.6° | 0.1° |
| C7 | C6 | C5 | H6 | 0.3° | 0.1° |
| C6 | C7 | C8 | H9 | 71.6° | 65.7° |
| C6 | C7 | C8 | H8 | 48.8° | 54.3° |
| C6 | C7 | N1 | H10 | 121.9° | 92.3° |
| C7 | C8 | C9 | H9 | 119.8° | 120.0° |
| C7 | C8 | C9 | H8 | 119.8° | 120.0° |
| C8 | C7 | N1 | H7 | 115.1° | 120.0° |
| C7 | C8 | C9 | O3 | 71.7° | 4.5° |
| C7 | C8 | C9 | O1 | 105.2° | 175.5° |
| C8 | C7 | N1 | C10 | 174.3° | 152.3° |
| C7 | C8 | H9 | H8 | 120.5° | 120.0° |
| C8 | C7 | N1 | H10 | 5.7° | 27.6° |
| C9 | C8 | C7 | N1 | 44.9° | 65.7° |
| C8 | C9 | O3 | O1 | 176.6° | 180.0° |
| C9 | C8 | C7 | H7 | 70.9° | 54.3° |
| C9 | C8 | H9 | H8 | 120.5° | 120.1° |
| C8 | C9 | O1 | H16 | 176.6° | 180.0° |
| C7 | N1 | C10 | H10 | 180.0° | 179.9° |
| C7 | N1 | C10 | O2 | 0.8° | 4.6° |
| C7 | N1 | C10 | C11 | 177.9° | 175.3° |
| N1 | C7 | C8 | H9 | 164.7° | 54.3° |
| N1 | C7 | C8 | H8 | 74.9° | 174.3° |
| O3 | C9 | C8 | H9 | 48.1° | 115.5° |
| O3 | C9 | C8 | H8 | 168.5° | 124.4° |
| O3 | C9 | O1 | H16 | 0.0° | 0.0° |
| O1 | C9 | C8 | H9 | 134.9° | 64.5° |
| O1 | C9 | C8 | H8 | 14.6° | 55.6° |
| N1 | C10 | O2 | C11 | 176.9° | 179.9° |
| N1 | C10 | C11 | N2 | 15.5° | 0.0° |
| N1 | C10 | C11 | C14 | 161.6° | 179.9° |
| C10 | N1 | C7 | H7 | 59.2° | 32.3° |
| O2 | C10 | C11 | N2 | 167.3° | 180.0° |
| O2 | C10 | C11 | C14 | 15.6° | 0.0° |
| O2 | C10 | N1 | H10 | 179.2° | 175.3° |
| C10 | C11 | N2 | C14 | 177.1° | 180.0° |
| C10 | C11 | N2 | C12 | 177.8° | 180.0° |
| C10 | C11 | C14 | C15 | 3.2° | 0.0° |
| C10 | C11 | C14 | C13 | 177.9° | 180.0° |
| C11 | C10 | N1 | H10 | 2.1° | 4.8° |
| N2 | C11 | C14 | C15 | 179.7° | 180.0° |
| N2 | C11 | C14 | C13 | 0.8° | 0.0° |
| C11 | N2 | C12 | N3 | 0.1° | 0.0° |
| C11 | N2 | C12 | H11 | 179.9° | 180.0° |
| C14 | C11 | N2 | C12 | 0.6° | 0.0° |
| C11 | C14 | C15 | C13 | 178.9° | 180.0° |
| C11 | C14 | C15 | C16 | 179.1° | 180.0° |
| C11 | C14 | C13 | N3 | 0.6° | 0.0° |
| C11 | C14 | C13 | N4 | 179.4° | 180.0° |
| C11 | C14 | C15 | H12 | 0.9° | 0.1° |
| N2 | C12 | N3 | H11 | 180.0° | 179.9° |
| N2 | C12 | N3 | C13 | 0.1° | 0.0° |
| C14 | C15 | C16 | H12 | 180.0° | 179.9° |
| C14 | C15 | C16 | N4 | 0.1° | 0.0° |
| C15 | C14 | C13 | N3 | 179.8° | 180.0° |
| C15 | C14 | C13 | N4 | 0.2° | 0.0° |
| C14 | C15 | C16 | H13 | 179.9° | 179.9° |
| C16 | C15 | C14 | C13 | 0.2° | 0.0° |
| C15 | C16 | N4 | H13 | 180.0° | 180.0° |
| C15 | C16 | N4 | C13 | 0.0° | 0.0° |
| C15 | C16 | N4 | H14 | 180.0° | 180.0° |
| C14 | C13 | N3 | C12 | 0.1° | 0.0° |
| C14 | C13 | N4 | C16 | 0.1° | 0.0° |
| C14 | C13 | N3 | N4 | 179.9° | 179.9° |
| C13 | C14 | C15 | H12 | 179.8° | 179.9° |
| C14 | C13 | N4 | H14 | 179.9° | 180.0° |
| C12 | N3 | C13 | N4 | 179.8° | 179.9° |
| C16 | N4 | C13 | N3 | 179.9° | 180.0° |
| C16 | N4 | C13 | H14 | 180.0° | 180.0° |
| N4 | C16 | C15 | H12 | 179.9° | 180.0° |
| C13 | N3 | C12 | H11 | 179.9° | 180.0° |
| N3 | C13 | N4 | H14 | 0.1° | 0.0° |
| C13 | N4 | C16 | H13 | 180.0° | 179.9° |
| H4 | C3 | C4 | H5 | 1.2° | 0.3° |
| H2 | C1 | H3 | H1 | 120.0° | 120.0° |
| H12 | C15 | C16 | H13 | 0.1° | 0.0° |
| H13 | C16 | N4 | H14 | 0.0° | 0.1° |
| H5 | C4 | C5 | H6 | 1.2° | 0.0° |
| H7 | C7 | C8 | H9 | 48.9° | 174.3° |
| H7 | C7 | C8 | H8 | 169.3° | 65.7° |
| H7 | C7 | N1 | H10 | 120.8° | 147.6° |
