A1CPY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | N18 | sing | 1.37Å | 1.32Å | Aromatic |
| C17 | C16 | doub | 1.35Å | 1.38Å | Aromatic |
| N18 | C19 | sing | 1.35Å | 1.32Å | Aromatic |
| C21 | N22 | doub | 1.30Å | 1.33Å | |
| C21 | N13 | sing | 1.36Å | 1.33Å | |
| N22 | C23 | sing | 1.34Å | 1.36Å | |
| C14 | N13 | sing | 1.46Å | 1.45Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| N13 | C11 | sing | 1.35Å | 1.32Å | |
| C16 | C15 | sing | 1.51Å | 1.53Å | |
| C16 | N20 | sing | 1.34Å | 1.32Å | Aromatic |
| C23 | C06 | sing | 1.47Å | 1.46Å | Aromatic |
| C23 | C10 | doub | 1.39Å | 1.37Å | Aromatic |
| C19 | N20 | doub | 1.31Å | 1.32Å | Aromatic |
| C05 | C06 | doub | 1.40Å | 1.41Å | Aromatic |
| C05 | C04 | sing | 1.37Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.41Å | 1.42Å | |
| C11 | O12 | doub | 1.22Å | 1.18Å | |
| C06 | C07 | sing | 1.41Å | 1.37Å | Aromatic |
| C10 | N09 | sing | 1.38Å | 1.36Å | Aromatic |
| C04 | C03 | doub | 1.39Å | 1.40Å | Aromatic |
| C07 | N09 | sing | 1.38Å | 1.36Å | Aromatic |
| C07 | C08 | doub | 1.39Å | 1.42Å | Aromatic |
| C03 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| C03 | O02 | sing | 1.36Å | 1.40Å | |
| O02 | C01 | sing | 1.43Å | 1.40Å | |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.08Å | 1.08Å | |
| C05 | H9 | sing | 1.08Å | 1.08Å | |
| C08 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| N09 | H14 | sing | 0.97Å | 1.00Å | |
| N18 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N18 | C17 | C16 | 107.4° | 106.8° |
| C17 | N18 | C19 | 108.2° | 107.2° |
| N18 | C17 | H3 | 126.3° | 126.6° |
| C17 | N18 | H15 | 125.9° | 126.4° |
| C17 | C16 | C15 | 126.0° | 126.0° |
| C17 | C16 | N20 | 106.6° | 108.1° |
| C16 | C17 | H3 | 126.3° | 126.6° |
| N18 | C19 | N20 | 109.1° | 108.7° |
| N18 | C19 | H13 | 125.4° | 125.6° |
| C19 | N18 | H15 | 125.9° | 126.4° |
| N22 | C21 | N13 | 121.9° | 121.9° |
| C21 | N22 | C23 | 120.1° | 121.2° |
| N22 | C21 | H4 | 119.0° | 119.1° |
| C21 | N13 | C14 | 119.6° | 119.7° |
| C21 | N13 | C11 | 120.5° | 120.5° |
| N13 | C21 | H4 | 119.0° | 119.0° |
| N22 | C23 | C06 | 133.6° | 133.8° |
| N22 | C23 | C10 | 119.8° | 119.7° |
| N13 | C14 | C15 | 111.4° | 109.5° |
| C14 | N13 | C11 | 119.9° | 119.8° |
| N13 | C14 | H11 | 109.0° | 109.5° |
| N13 | C14 | H12 | 109.0° | 109.5° |
| C14 | C15 | C16 | 110.6° | 109.5° |
| C14 | C15 | H1 | 109.2° | 109.5° |
| C14 | C15 | H2 | 109.2° | 109.5° |
| C15 | C14 | H11 | 109.0° | 109.5° |
| C15 | C14 | H12 | 109.0° | 109.4° |
| N13 | C11 | C10 | 119.7° | 118.4° |
| N13 | C11 | O12 | 120.1° | 120.8° |
| C15 | C16 | N20 | 127.4° | 126.0° |
| C16 | C15 | H1 | 109.2° | 109.5° |
| C16 | C15 | H2 | 109.2° | 109.4° |
| C16 | N20 | C19 | 108.8° | 109.2° |
| C06 | C23 | C10 | 106.5° | 106.5° |
| C23 | C06 | C05 | 132.9° | 133.5° |
| C23 | C06 | C07 | 106.5° | 106.5° |
| C23 | C10 | C11 | 117.8° | 118.3° |
| C23 | C10 | N09 | 108.4° | 108.8° |
| N20 | C19 | H13 | 125.4° | 125.6° |
| C06 | C05 | C04 | 119.7° | 120.0° |
| C05 | C06 | C07 | 120.5° | 120.0° |
| C06 | C05 | H9 | 120.2° | 120.1° |
| C05 | C04 | C03 | 120.2° | 120.4° |
| C05 | C04 | H8 | 119.9° | 119.8° |
| C04 | C05 | H9 | 120.1° | 120.0° |
| C10 | C11 | O12 | 120.2° | 120.8° |
| C11 | C10 | N09 | 133.8° | 133.0° |
| C06 | C07 | N09 | 108.3° | 108.2° |
| C06 | C07 | C08 | 119.8° | 119.3° |
| C10 | N09 | C07 | 110.3° | 110.1° |
| C10 | N09 | H14 | 124.8° | 125.0° |
| C04 | C03 | C08 | 120.0° | 120.5° |
| C04 | C03 | O02 | 118.8° | 119.8° |
| C03 | C04 | H8 | 119.9° | 119.8° |
| N09 | C07 | C08 | 132.0° | 132.5° |
| C07 | N09 | H14 | 124.9° | 124.9° |
| C07 | C08 | C03 | 119.7° | 119.8° |
| C07 | C08 | H10 | 120.1° | 120.1° |
| C08 | C03 | O02 | 121.2° | 119.7° |
| C03 | C08 | H10 | 120.1° | 120.1° |
| C03 | O02 | C01 | 115.2° | 117.0° |
| O02 | C01 | H5 | 109.5° | 109.5° |
| O02 | C01 | H6 | 109.4° | 109.5° |
| O02 | C01 | H7 | 109.5° | 109.5° |
| H1 | C15 | H2 | 109.5° | 109.5° |
| H5 | C01 | H6 | 109.4° | 109.5° |
| H5 | C01 | H7 | 109.5° | 109.4° |
| H6 | C01 | H7 | 109.5° | 109.5° |
| H11 | C14 | H12 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N18 | C17 | C16 | H3 | 180.0° | 179.7° |
| C17 | N18 | C19 | H15 | 180.0° | 179.9° |
| N18 | C17 | C16 | C15 | 179.9° | 180.0° |
| N18 | C17 | C16 | N20 | 0.1° | 0.0° |
| C17 | N18 | C19 | N20 | 0.1° | 0.0° |
| C17 | N18 | C19 | H13 | 179.9° | 179.9° |
| C16 | C17 | N18 | C19 | 0.0° | 0.0° |
| C17 | C16 | C15 | C14 | 28.3° | 125.0° |
| C17 | C16 | C15 | N20 | 179.8° | 180.0° |
| C17 | C16 | N20 | C19 | 0.1° | 0.0° |
| C17 | C16 | C15 | H1 | 91.8° | 5.0° |
| C17 | C16 | C15 | H2 | 148.5° | 115.0° |
| C16 | C17 | N18 | H15 | 180.0° | 180.0° |
| N18 | C19 | N20 | C16 | 0.1° | 0.0° |
| N18 | C19 | N20 | H13 | 180.0° | 180.0° |
| C19 | N18 | C17 | H3 | 180.0° | 179.7° |
| N22 | C21 | N13 | H4 | 180.0° | 179.5° |
| N22 | C21 | N13 | C14 | 179.8° | 180.0° |
| N22 | C21 | N13 | C11 | 0.5° | 0.4° |
| C21 | N22 | C23 | C06 | 179.9° | 179.8° |
| C21 | N22 | C23 | C10 | 0.1° | 0.1° |
| N13 | C21 | N22 | C23 | 0.3° | 0.5° |
| C21 | N13 | C14 | C11 | 179.3° | 179.6° |
| C21 | N13 | C14 | C15 | 72.1° | 90.0° |
| C21 | N13 | C11 | C10 | 0.5° | 0.0° |
| C21 | N13 | C11 | O12 | 179.8° | 180.0° |
| C21 | N13 | C14 | H11 | 167.6° | 30.1° |
| C21 | N13 | C14 | H12 | 48.2° | 150.0° |
| N22 | C23 | C06 | C10 | 179.8° | 179.9° |
| N22 | C23 | C06 | C05 | 0.2° | 0.2° |
| N22 | C23 | C10 | C11 | 0.1° | 0.3° |
| N22 | C23 | C06 | C07 | 179.9° | 179.7° |
| N22 | C23 | C10 | N09 | 179.9° | 180.0° |
| C23 | N22 | C21 | H4 | 179.6° | 180.0° |
| N13 | C14 | C15 | H11 | 120.3° | 120.1° |
| N13 | C14 | C15 | H12 | 120.3° | 120.0° |
| N13 | C14 | C15 | C16 | 175.3° | 180.0° |
| C14 | N13 | C11 | C10 | 179.7° | 179.6° |
| C14 | N13 | C11 | O12 | 0.5° | 0.4° |
| N13 | C14 | C15 | H1 | 55.1° | 60.1° |
| N13 | C14 | C15 | H2 | 64.6° | 60.0° |
| C14 | N13 | C21 | H4 | 0.2° | 0.5° |
| N13 | C14 | H11 | H12 | 119.1° | 120.0° |
| C15 | C14 | N13 | C11 | 108.7° | 89.6° |
| C14 | C15 | C16 | H1 | 120.1° | 120.0° |
| C14 | C15 | C16 | H2 | 120.2° | 120.1° |
| C14 | C15 | C16 | N20 | 151.5° | 55.0° |
| C14 | C15 | H1 | H2 | 119.5° | 120.1° |
| C15 | C14 | H11 | H12 | 119.1° | 119.9° |
| N13 | C11 | C10 | C23 | 0.3° | 0.3° |
| N13 | C11 | C10 | O12 | 179.7° | 180.0° |
| N13 | C11 | C10 | N09 | 179.8° | 180.0° |
| C11 | N13 | C21 | H4 | 179.5° | 180.0° |
| C11 | N13 | C14 | H11 | 11.6° | 150.4° |
| C11 | N13 | C14 | H12 | 131.0° | 30.4° |
| C15 | C16 | N20 | C19 | 179.9° | 180.0° |
| C16 | C15 | H1 | H2 | 119.5° | 120.0° |
| C15 | C16 | C17 | H3 | 0.1° | 0.3° |
| C16 | C15 | C14 | H11 | 64.4° | 60.0° |
| C16 | C15 | C14 | H12 | 55.0° | 60.0° |
| N20 | C16 | C15 | H1 | 88.4° | 175.0° |
| N20 | C16 | C15 | H2 | 31.3° | 65.0° |
| N20 | C16 | C17 | H3 | 180.0° | 179.7° |
| C16 | N20 | C19 | H13 | 179.9° | 179.9° |
| C23 | C06 | C05 | C07 | 179.9° | 179.5° |
| C23 | C06 | C05 | C04 | 179.9° | 179.5° |
| C06 | C23 | C10 | C11 | 180.0° | 179.8° |
| C06 | C23 | C10 | N09 | 0.1° | 0.0° |
| C23 | C06 | C07 | N09 | 0.1° | 0.4° |
| C23 | C06 | C07 | C08 | 180.0° | 179.6° |
| C23 | C06 | C05 | H9 | 0.1° | 0.5° |
| C10 | C23 | C06 | C05 | 180.0° | 179.8° |
| C23 | C10 | C11 | N09 | 180.0° | 179.7° |
| C23 | C10 | C11 | O12 | 180.0° | 179.7° |
| C10 | C23 | C06 | C07 | 0.1° | 0.2° |
| C23 | C10 | N09 | C07 | 0.0° | 0.3° |
| C23 | C10 | N09 | H14 | 180.0° | 179.7° |
| N20 | C19 | N18 | H15 | 179.9° | 180.0° |
| C06 | C05 | C04 | H9 | 180.0° | 180.0° |
| C06 | C05 | C04 | C03 | 0.0° | 0.0° |
| C05 | C06 | C07 | N09 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 0.1° | 0.0° |
| C06 | C05 | C04 | H8 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 0.0° | 0.0° |
| C05 | C04 | C03 | H8 | 180.0° | 180.0° |
| C05 | C04 | C03 | C08 | 0.1° | 0.0° |
| C05 | C04 | C03 | O02 | 179.7° | 180.0° |
| C11 | C10 | N09 | C07 | 180.0° | 180.0° |
| C11 | C10 | N09 | H14 | 0.0° | 0.0° |
| O12 | C11 | C10 | N09 | 0.0° | 0.0° |
| C06 | C07 | N09 | C10 | 0.0° | 0.4° |
| C06 | C07 | N09 | C08 | 179.9° | 180.0° |
| C06 | C07 | C08 | C03 | 0.2° | 0.0° |
| C07 | C06 | C05 | H9 | 180.0° | 180.0° |
| C06 | C07 | C08 | H10 | 179.8° | 180.0° |
| C06 | C07 | N09 | H14 | 180.0° | 179.5° |
| C10 | N09 | C07 | H14 | 180.0° | 179.9° |
| C10 | N09 | C07 | C08 | 179.9° | 179.6° |
| C04 | C03 | C08 | C07 | 0.2° | 0.0° |
| C04 | C03 | C08 | O02 | 179.6° | 180.0° |
| C04 | C03 | O02 | C01 | 166.3° | 0.1° |
| C03 | C04 | C05 | H9 | 180.0° | 179.9° |
| C04 | C03 | C08 | H10 | 179.8° | 180.0° |
| N09 | C07 | C08 | C03 | 179.9° | 180.0° |
| N09 | C07 | C08 | H10 | 0.1° | 0.0° |
| C07 | C08 | C03 | H10 | 180.0° | 179.9° |
| C07 | C08 | C03 | O02 | 179.8° | 180.0° |
| C08 | C07 | N09 | H14 | 0.1° | 0.5° |
| C08 | C03 | O02 | C01 | 14.1° | 179.9° |
| C08 | C03 | C04 | H8 | 179.9° | 180.0° |
| C03 | O02 | C01 | H5 | 180.0° | 60.0° |
| C03 | O02 | C01 | H6 | 60.0° | 60.0° |
| C03 | O02 | C01 | H7 | 60.0° | 180.0° |
| O02 | C03 | C04 | H8 | 0.3° | 0.0° |
| O02 | C03 | C08 | H10 | 0.2° | 0.0° |
| O02 | C01 | H5 | H6 | 120.0° | 120.0° |
| O02 | C01 | H5 | H7 | 120.0° | 120.0° |
| O02 | C01 | H6 | H7 | 120.0° | 120.1° |
| H1 | C15 | C14 | H11 | 175.4° | 60.0° |
| H1 | C15 | C14 | H12 | 65.2° | 180.0° |
| H2 | C15 | C14 | H11 | 55.8° | 180.0° |
| H2 | C15 | C14 | H12 | 175.1° | 60.0° |
| H3 | C17 | N18 | H15 | 0.0° | 0.3° |
| H5 | C01 | H6 | H7 | 120.0° | 119.9° |
| H8 | C04 | C05 | H9 | 0.0° | 0.0° |
| H13 | C19 | N18 | H15 | 0.1° | 0.0° |
