A1CFE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C04 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C03 | sing | 1.39Å | 1.39Å | Aromatic |
| O02 | C03 | sing | 1.36Å | 1.36Å | |
| O02 | C01 | sing | 1.43Å | 1.40Å | |
| C05 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C03 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C06 | C07 | sing | 1.51Å | 1.53Å | |
| C06 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | N13 | sing | 1.46Å | 1.43Å | |
| C16 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C07 | N08 | sing | 1.47Å | 1.48Å | |
| C07 | C09 | sing | 1.51Å | 1.49Å | |
| N13 | C09 | sing | 1.35Å | 1.42Å | Aromatic |
| N13 | C12 | sing | 1.37Å | 1.42Å | Aromatic |
| C09 | N10 | doub | 1.30Å | 1.35Å | Aromatic |
| C12 | C11 | doub | 1.35Å | 1.38Å | Aromatic |
| N10 | C11 | sing | 1.34Å | 1.39Å | Aromatic |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C04 | H5 | sing | 1.08Å | 1.08Å | |
| C05 | H6 | sing | 1.08Å | 1.08Å | |
| C07 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| N08 | H14 | sing | 1.01Å | 1.00Å | |
| N08 | H15 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C05 | C04 | C03 | 120.4° | 119.9° |
| C04 | C05 | C06 | 122.5° | 120.1° |
| C05 | C04 | H5 | 119.8° | 120.1° |
| C04 | C05 | H6 | 118.8° | 119.9° |
| C04 | C03 | O02 | 118.0° | 120.1° |
| C04 | C03 | C16 | 119.0° | 119.9° |
| C03 | C04 | H5 | 119.8° | 120.0° |
| C03 | O02 | C01 | 117.6° | 117.0° |
| O02 | C03 | C16 | 123.1° | 120.1° |
| O02 | C01 | H2 | 109.5° | 109.4° |
| O02 | C01 | H3 | 109.5° | 109.4° |
| O02 | C01 | H4 | 109.5° | 109.4° |
| C05 | C06 | C07 | 119.1° | 119.9° |
| C05 | C06 | C15 | 116.8° | 120.1° |
| C06 | C05 | H6 | 118.8° | 120.0° |
| C03 | C16 | C15 | 119.8° | 120.0° |
| C03 | C16 | H13 | 120.1° | 120.1° |
| C07 | C06 | C15 | 124.0° | 119.9° |
| C06 | C07 | N08 | 109.4° | 109.5° |
| C06 | C07 | C09 | 114.2° | 109.5° |
| C06 | C07 | H7 | 107.6° | 109.5° |
| C06 | C15 | C16 | 121.6° | 120.0° |
| C06 | C15 | H1 | 119.2° | 120.0° |
| C14 | N13 | C09 | 126.9° | 126.3° |
| C14 | N13 | C12 | 126.4° | 126.4° |
| N13 | C14 | H10 | 109.5° | 109.5° |
| N13 | C14 | H11 | 109.5° | 109.5° |
| N13 | C14 | H12 | 109.5° | 109.5° |
| C16 | C15 | H1 | 119.2° | 120.0° |
| C15 | C16 | H13 | 120.1° | 120.0° |
| N08 | C07 | C09 | 109.3° | 109.5° |
| N08 | C07 | H7 | 108.2° | 109.5° |
| C07 | N08 | H14 | 109.5° | 111.0° |
| C07 | N08 | H15 | 109.5° | 111.0° |
| C07 | C09 | N13 | 122.3° | 125.7° |
| C07 | C09 | N10 | 127.4° | 125.7° |
| C09 | C07 | H7 | 108.0° | 109.4° |
| C09 | N13 | C12 | 106.6° | 107.2° |
| N13 | C09 | N10 | 110.2° | 108.7° |
| N13 | C12 | C11 | 105.7° | 106.8° |
| N13 | C12 | H9 | 127.2° | 126.6° |
| C09 | N10 | C11 | 106.0° | 109.3° |
| C12 | C11 | N10 | 111.5° | 108.0° |
| C12 | C11 | H8 | 124.3° | 126.0° |
| C11 | C12 | H9 | 127.2° | 126.6° |
| N10 | C11 | H8 | 124.3° | 126.0° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H4 | 109.4° | 109.5° |
| H3 | C01 | H4 | 109.4° | 109.5° |
| H10 | C14 | H11 | 109.4° | 109.5° |
| H10 | C14 | H12 | 109.5° | 109.5° |
| H11 | C14 | H12 | 109.5° | 109.4° |
| H14 | N08 | H15 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C05 | C04 | C03 | H5 | 180.0° | 179.7° |
| C05 | C04 | C03 | O02 | 179.6° | 179.8° |
| C04 | C05 | C06 | H6 | 180.0° | 179.7° |
| C05 | C04 | C03 | C16 | 0.2° | 0.3° |
| C04 | C05 | C06 | C07 | 178.5° | 180.0° |
| C04 | C05 | C06 | C15 | 1.6° | 0.0° |
| C04 | C03 | O02 | C16 | 179.7° | 179.9° |
| C04 | C03 | O02 | C01 | 171.5° | 0.1° |
| C03 | C04 | C05 | C06 | 1.0° | 0.3° |
| C04 | C03 | C16 | C15 | 0.1° | 0.1° |
| C03 | C04 | C05 | H6 | 179.0° | 180.0° |
| C04 | C03 | C16 | H13 | 179.9° | 180.0° |
| O02 | C03 | C16 | C15 | 179.6° | 180.0° |
| C03 | O02 | C01 | H2 | 180.0° | 180.0° |
| C03 | O02 | C01 | H3 | 60.0° | 60.1° |
| C03 | O02 | C01 | H4 | 60.0° | 60.0° |
| O02 | C03 | C04 | H5 | 0.4° | 0.1° |
| O02 | C03 | C16 | H13 | 0.4° | 0.1° |
| C01 | O02 | C03 | C16 | 8.3° | 180.0° |
| O02 | C01 | H2 | H3 | 120.0° | 119.9° |
| O02 | C01 | H2 | H4 | 120.0° | 120.0° |
| O02 | C01 | H3 | H4 | 120.0° | 120.0° |
| C05 | C06 | C07 | C15 | 176.6° | 180.0° |
| C05 | C06 | C15 | C16 | 1.6° | 0.3° |
| C05 | C06 | C07 | N08 | 83.1° | 140.0° |
| C05 | C06 | C07 | C09 | 154.1° | 100.0° |
| C05 | C06 | C15 | H1 | 178.4° | 180.0° |
| C06 | C05 | C04 | H5 | 179.1° | 180.0° |
| C05 | C06 | C07 | H7 | 34.3° | 20.0° |
| C03 | C16 | C15 | C06 | 0.9° | 0.2° |
| C03 | C16 | C15 | H13 | 180.0° | 179.9° |
| C03 | C16 | C15 | H1 | 179.1° | 180.0° |
| C16 | C03 | C04 | H5 | 179.8° | 180.0° |
| C07 | C06 | C15 | C16 | 178.2° | 179.7° |
| C06 | C07 | N08 | C09 | 125.7° | 120.0° |
| C06 | C07 | N08 | H7 | 116.9° | 120.0° |
| C06 | C07 | C09 | H7 | 119.6° | 120.0° |
| C06 | C07 | C09 | N13 | 66.6° | 105.2° |
| C06 | C07 | C09 | N10 | 115.1° | 75.0° |
| C07 | C06 | C15 | H1 | 1.8° | 0.0° |
| C07 | C06 | C05 | H6 | 1.5° | 0.3° |
| C06 | C07 | N08 | H14 | 180.0° | 60.0° |
| C06 | C07 | N08 | H15 | 60.0° | 63.9° |
| C06 | C15 | C16 | H1 | 180.0° | 179.8° |
| C15 | C06 | C07 | N08 | 93.5° | 40.0° |
| C15 | C06 | C07 | C09 | 29.3° | 80.0° |
| C15 | C06 | C05 | H6 | 178.3° | 179.7° |
| C15 | C06 | C07 | H7 | 149.2° | 160.0° |
| C06 | C15 | C16 | H13 | 179.1° | 179.7° |
| C14 | N13 | C09 | C07 | 0.9° | 0.1° |
| C14 | N13 | C09 | C12 | 180.0° | 180.0° |
| C14 | N13 | C09 | N10 | 179.5° | 179.8° |
| C14 | N13 | C12 | C11 | 179.6° | 179.8° |
| C14 | N13 | C12 | H9 | 0.4° | 0.2° |
| N13 | C14 | H10 | H11 | 120.0° | 120.0° |
| N13 | C14 | H10 | H12 | 120.0° | 120.0° |
| N13 | C14 | H11 | H12 | 120.0° | 120.0° |
| N08 | C07 | C09 | H7 | 117.5° | 120.0° |
| N08 | C07 | C09 | N13 | 170.5° | 134.7° |
| N08 | C07 | C09 | N10 | 7.8° | 45.1° |
| C07 | N08 | H14 | H15 | 120.0° | 123.9° |
| C07 | C09 | N13 | N10 | 178.6° | 179.8° |
| C07 | C09 | N13 | C12 | 179.1° | 180.0° |
| C07 | C09 | N10 | C11 | 178.9° | 180.0° |
| C09 | C07 | N08 | H14 | 54.4° | 60.1° |
| C09 | C07 | N08 | H15 | 65.7° | 176.1° |
| C09 | N13 | C12 | C11 | 0.5° | 0.1° |
| N13 | C09 | N10 | C11 | 0.4° | 0.2° |
| N13 | C09 | C07 | H7 | 53.0° | 14.8° |
| C09 | N13 | C12 | H9 | 179.6° | 179.8° |
| C09 | N13 | C14 | H10 | 180.0° | 90.0° |
| C09 | N13 | C14 | H11 | 60.0° | 150.0° |
| C09 | N13 | C14 | H12 | 60.0° | 30.0° |
| C12 | N13 | C09 | N10 | 0.5° | 0.2° |
| N13 | C12 | C11 | H9 | 180.0° | 180.0° |
| N13 | C12 | C11 | N10 | 0.3° | 0.0° |
| N13 | C12 | C11 | H8 | 179.7° | 180.0° |
| C12 | N13 | C14 | H10 | 0.0° | 90.0° |
| C12 | N13 | C14 | H11 | 120.0° | 30.0° |
| C12 | N13 | C14 | H12 | 120.0° | 150.0° |
| C09 | N10 | C11 | C12 | 0.1° | 0.1° |
| N10 | C09 | C07 | H7 | 125.3° | 165.0° |
| C09 | N10 | C11 | H8 | 179.9° | 179.9° |
| C12 | C11 | N10 | H8 | 180.0° | 180.0° |
| N10 | C11 | C12 | H9 | 179.8° | 180.0° |
| H1 | C15 | C16 | H13 | 0.9° | 0.0° |
| H2 | C01 | H3 | H4 | 119.9° | 120.1° |
| H5 | C04 | C05 | H6 | 1.0° | 0.3° |
| H7 | C07 | N08 | H14 | 63.0° | 180.0° |
| H7 | C07 | N08 | H15 | 176.9° | 56.1° |
| H8 | C11 | C12 | H9 | 0.3° | 0.0° |
| H10 | C14 | H11 | H12 | 120.0° | 120.0° |
