A1CJY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C12 | C4 | sing | 1.51Å | 1.52Å | |
| C12 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | C4 | sing | 1.53Å | 1.55Å | |
| C2 | C3 | sing | 1.51Å | 1.54Å | |
| C4 | N1 | sing | 1.46Å | 1.45Å | |
| O1 | C3 | doub | 1.21Å | 1.25Å | |
| C3 | O3 | sing | 1.34Å | 1.25Å | |
| O2 | C5 | doub | 1.22Å | 1.23Å | |
| N1 | C5 | sing | 1.35Å | 1.34Å | |
| C5 | C6 | sing | 1.48Å | 1.49Å | |
| C6 | N2 | doub | 1.33Å | 1.36Å | Aromatic |
| C6 | C9 | sing | 1.40Å | 1.41Å | Aromatic |
| C10 | C9 | sing | 1.46Å | 1.43Å | Aromatic |
| C10 | C11 | doub | 1.35Å | 1.37Å | Aromatic |
| N2 | C7 | sing | 1.32Å | 1.33Å | Aromatic |
| C9 | C8 | doub | 1.42Å | 1.41Å | Aromatic |
| C11 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C7 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C8 | N4 | sing | 1.37Å | 1.37Å | Aromatic |
| C8 | N3 | sing | 1.33Å | 1.36Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| N4 | H10 | sing | 0.97Å | 1.00Å | |
| O3 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C14 | C15 | 120.3° | 120.0° |
| C14 | C13 | C12 | 120.2° | 120.0° |
| C14 | C13 | H11 | 119.9° | 120.0° |
| C13 | C14 | H12 | 119.8° | 120.0° |
| C14 | C15 | C16 | 119.7° | 120.0° |
| C15 | C14 | H12 | 119.9° | 120.0° |
| C14 | C15 | H13 | 120.2° | 120.0° |
| C13 | C12 | C4 | 122.0° | 120.0° |
| C13 | C12 | C17 | 119.1° | 120.0° |
| C12 | C13 | H11 | 119.9° | 120.0° |
| C15 | C16 | C17 | 119.7° | 120.1° |
| C16 | C15 | H13 | 120.2° | 120.0° |
| C15 | C16 | H14 | 120.1° | 120.0° |
| C1 | C2 | C4 | 111.6° | 109.5° |
| C1 | C2 | C3 | 112.8° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C1 | C2 | H4 | 107.4° | 109.5° |
| C4 | C12 | C17 | 118.8° | 120.0° |
| C12 | C4 | C2 | 111.3° | 109.4° |
| C12 | C4 | N1 | 111.6° | 109.4° |
| C12 | C4 | H5 | 108.6° | 109.4° |
| C12 | C17 | C16 | 120.9° | 120.0° |
| C12 | C17 | H15 | 119.5° | 120.0° |
| C17 | C16 | H14 | 120.1° | 119.9° |
| C16 | C17 | H15 | 119.5° | 120.1° |
| C4 | C2 | C3 | 110.2° | 109.4° |
| C2 | C4 | N1 | 107.8° | 109.5° |
| C4 | C2 | H4 | 107.3° | 109.5° |
| C2 | C4 | H5 | 108.1° | 109.5° |
| C2 | C3 | O1 | 118.4° | 120.0° |
| C2 | C3 | O3 | 116.3° | 120.0° |
| C3 | C2 | H4 | 107.4° | 109.5° |
| C4 | N1 | C5 | 126.5° | 120.0° |
| N1 | C4 | H5 | 109.4° | 109.5° |
| C4 | N1 | H6 | 116.7° | 120.0° |
| O1 | C3 | O3 | 125.3° | 120.0° |
| C3 | O3 | H16 | 109.5° | 117.0° |
| O2 | C5 | N1 | 125.3° | 120.0° |
| O2 | C5 | C6 | 121.4° | 120.0° |
| N1 | C5 | C6 | 113.3° | 120.0° |
| C5 | N1 | H6 | 116.7° | 120.0° |
| C5 | C6 | N2 | 118.7° | 120.9° |
| C5 | C6 | C9 | 121.6° | 120.9° |
| N2 | C6 | C9 | 119.7° | 118.2° |
| C6 | N2 | C7 | 119.4° | 121.1° |
| C6 | C9 | C10 | 137.7° | 135.3° |
| C6 | C9 | C8 | 114.5° | 118.5° |
| C9 | C10 | C11 | 106.2° | 106.9° |
| C10 | C9 | C8 | 107.8° | 106.1° |
| C9 | C10 | H8 | 126.9° | 126.6° |
| C10 | C11 | N4 | 109.7° | 110.0° |
| C11 | C10 | H8 | 126.9° | 126.6° |
| C10 | C11 | H9 | 125.1° | 125.0° |
| N2 | C7 | N3 | 127.3° | 122.9° |
| N2 | C7 | H7 | 116.3° | 118.5° |
| C9 | C8 | N4 | 107.0° | 107.0° |
| C9 | C8 | N3 | 126.5° | 118.5° |
| C11 | N4 | C8 | 109.3° | 110.0° |
| N4 | C11 | H9 | 125.2° | 125.0° |
| C11 | N4 | H10 | 125.3° | 125.0° |
| C7 | N3 | C8 | 112.5° | 120.8° |
| N3 | C7 | H7 | 116.4° | 118.6° |
| N4 | C8 | N3 | 126.5° | 134.5° |
| C8 | N4 | H10 | 125.3° | 124.9° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C14 | C15 | H12 | 180.0° | 180.0° |
| C14 | C13 | C12 | H11 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.9° | 0.0° |
| C14 | C13 | C12 | C4 | 179.4° | 180.0° |
| C14 | C13 | C12 | C17 | 0.0° | 0.4° |
| C13 | C14 | C15 | H13 | 179.1° | 180.0° |
| C15 | C14 | C13 | C12 | 0.6° | 0.1° |
| C14 | C15 | C16 | H13 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.6° | 0.2° |
| C15 | C14 | C13 | H11 | 179.3° | 180.0° |
| C14 | C15 | C16 | H14 | 179.4° | 180.0° |
| C13 | C12 | C4 | C17 | 179.4° | 179.7° |
| C13 | C12 | C17 | C16 | 0.3° | 0.6° |
| C13 | C12 | C4 | C2 | 99.0° | 79.7° |
| C13 | C12 | C4 | N1 | 140.6° | 40.3° |
| C13 | C12 | C4 | H5 | 19.9° | 160.3° |
| C12 | C13 | C14 | H12 | 179.4° | 179.9° |
| C13 | C12 | C17 | H15 | 179.8° | 179.7° |
| C15 | C16 | C17 | C12 | 0.0° | 0.5° |
| C15 | C16 | C17 | H14 | 180.0° | 179.8° |
| C16 | C15 | C14 | H12 | 179.1° | 180.0° |
| C15 | C16 | C17 | H15 | 180.0° | 179.8° |
| C1 | C2 | C4 | C12 | 72.2° | 60.0° |
| C1 | C2 | C4 | C3 | 126.1° | 120.0° |
| C1 | C2 | C4 | H4 | 117.4° | 120.0° |
| C1 | C2 | C3 | H4 | 118.1° | 120.0° |
| C1 | C2 | C4 | N1 | 165.2° | 180.0° |
| C1 | C2 | C3 | O1 | 50.4° | 0.0° |
| C1 | C2 | C3 | O3 | 130.5° | 180.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C1 | C2 | C4 | H5 | 47.0° | 59.9° |
| C4 | C12 | C17 | C16 | 179.7° | 179.8° |
| C12 | C4 | C2 | N1 | 122.7° | 120.0° |
| C12 | C4 | C2 | H5 | 119.1° | 120.0° |
| C12 | C4 | C2 | C3 | 161.8° | 180.0° |
| C12 | C4 | N1 | H5 | 120.2° | 119.9° |
| C12 | C4 | N1 | C5 | 88.2° | 155.0° |
| C12 | C4 | C2 | H4 | 45.2° | 60.0° |
| C4 | C12 | C13 | H11 | 0.6° | 0.1° |
| C4 | C12 | C17 | H15 | 0.3° | 0.0° |
| C12 | C4 | N1 | H6 | 91.8° | 25.1° |
| C12 | C17 | C16 | H15 | 180.0° | 179.8° |
| C17 | C12 | C4 | C2 | 80.5° | 100.0° |
| C17 | C12 | C4 | N1 | 40.0° | 140.0° |
| C17 | C12 | C4 | H5 | 160.7° | 20.0° |
| C17 | C12 | C13 | H11 | 179.9° | 179.8° |
| C12 | C17 | C16 | H14 | 180.0° | 179.7° |
| C17 | C16 | C15 | H13 | 179.4° | 179.8° |
| C4 | C2 | C3 | H4 | 116.5° | 120.1° |
| C2 | C4 | N1 | H5 | 117.4° | 120.1° |
| C4 | C2 | C3 | O1 | 75.0° | 120.0° |
| C4 | C2 | C3 | O3 | 104.1° | 60.0° |
| C2 | C4 | N1 | C5 | 149.3° | 85.0° |
| C4 | C2 | C1 | H1 | 180.0° | 60.1° |
| C4 | C2 | C1 | H3 | 60.0° | 180.0° |
| C4 | C2 | C1 | H2 | 60.0° | 60.0° |
| C2 | C4 | N1 | H6 | 30.6° | 94.9° |
| C3 | C2 | C4 | N1 | 39.1° | 60.0° |
| C2 | C3 | O1 | O3 | 179.0° | 180.0° |
| C3 | C2 | C1 | H1 | 55.4° | 180.0° |
| C3 | C2 | C1 | H3 | 64.6° | 60.0° |
| C3 | C2 | C1 | H2 | 175.4° | 60.0° |
| C3 | C2 | C4 | H5 | 79.1° | 60.0° |
| C2 | C3 | O3 | H16 | 179.0° | 180.0° |
| C4 | N1 | C5 | O2 | 1.8° | 0.1° |
| C4 | N1 | C5 | H6 | 180.0° | 179.9° |
| C4 | N1 | C5 | C6 | 178.4° | 180.0° |
| N1 | C4 | C2 | H4 | 77.5° | 60.0° |
| O1 | C3 | C2 | H4 | 168.5° | 119.9° |
| O1 | C3 | O3 | H16 | 0.0° | 0.0° |
| O3 | C3 | C2 | H4 | 12.4° | 60.1° |
| O2 | C5 | N1 | C6 | 179.8° | 180.0° |
| O2 | C5 | C6 | N2 | 173.8° | 180.0° |
| O2 | C5 | C6 | C9 | 6.4° | 0.3° |
| O2 | C5 | N1 | H6 | 178.2° | 180.0° |
| N1 | C5 | C6 | N2 | 6.0° | 0.0° |
| N1 | C5 | C6 | C9 | 173.8° | 179.7° |
| C5 | N1 | C4 | H5 | 32.0° | 35.1° |
| C5 | C6 | N2 | C9 | 179.8° | 179.7° |
| C5 | C6 | C9 | C10 | 0.5° | 0.0° |
| C5 | C6 | N2 | C7 | 178.6° | 180.0° |
| C5 | C6 | C9 | C8 | 179.1° | 180.0° |
| C6 | C5 | N1 | H6 | 1.5° | 0.1° |
| N2 | C6 | C9 | C10 | 179.8° | 179.8° |
| N2 | C6 | C9 | C8 | 0.7° | 0.2° |
| C6 | N2 | C7 | N3 | 1.5° | 0.1° |
| C6 | N2 | C7 | H7 | 178.5° | 179.8° |
| C6 | C9 | C10 | C8 | 179.6° | 180.0° |
| C6 | C9 | C10 | C11 | 179.6° | 180.0° |
| C9 | C6 | N2 | C7 | 1.2° | 0.2° |
| C6 | C9 | C8 | N4 | 179.9° | 179.8° |
| C6 | C9 | C8 | N3 | 0.3° | 0.0° |
| C6 | C9 | C10 | H8 | 0.4° | 0.1° |
| C9 | C10 | C11 | H8 | 180.0° | 179.9° |
| C9 | C10 | C11 | N4 | 0.1° | 0.3° |
| C10 | C9 | C8 | N4 | 0.2° | 0.2° |
| C10 | C9 | C8 | N3 | 180.0° | 180.0° |
| C9 | C10 | C11 | H9 | 179.9° | 180.0° |
| C11 | C10 | C9 | C8 | 0.0° | 0.1° |
| C10 | C11 | N4 | H9 | 180.0° | 179.7° |
| C10 | C11 | N4 | C8 | 0.2° | 0.4° |
| C10 | C11 | N4 | H10 | 179.8° | 179.8° |
| N2 | C7 | N3 | H7 | 180.0° | 179.7° |
| N2 | C7 | N3 | C8 | 1.1° | 0.3° |
| C9 | C8 | N4 | C11 | 0.2° | 0.3° |
| C9 | C8 | N3 | C7 | 0.5° | 0.3° |
| C9 | C8 | N4 | N3 | 179.8° | 179.8° |
| C8 | C9 | C10 | H8 | 180.0° | 180.0° |
| C9 | C8 | N4 | H10 | 179.8° | 179.8° |
| C11 | N4 | C8 | H10 | 180.0° | 179.8° |
| C11 | N4 | C8 | N3 | 180.0° | 179.9° |
| N4 | C11 | C10 | H8 | 179.9° | 179.8° |
| C7 | N3 | C8 | N4 | 179.7° | 180.0° |
| C8 | N4 | C11 | H9 | 179.8° | 179.9° |
| C8 | N3 | C7 | H7 | 178.9° | 179.9° |
| N3 | C8 | N4 | H10 | 0.0° | 0.0° |
| H1 | C1 | H3 | H2 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 62.7° | 60.0° |
| H3 | C1 | C2 | H4 | 177.3° | 60.0° |
| H2 | C1 | C2 | H4 | 57.3° | 180.0° |
| H4 | C2 | C4 | H5 | 164.3° | 179.9° |
| H5 | C4 | N1 | H6 | 148.0° | 145.0° |
| H8 | C10 | C11 | H9 | 0.1° | 0.1° |
| H9 | C11 | N4 | H10 | 0.2° | 0.1° |
| H11 | C13 | C14 | H12 | 0.7° | 0.1° |
| H12 | C14 | C15 | H13 | 0.9° | 0.0° |
| H13 | C15 | C16 | H14 | 0.6° | 0.0° |
| H14 | C16 | C17 | H15 | 0.0° | 0.0° |
