A1MCY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C32 | N33 | doub | 1.31Å | 1.36Å | Aromatic |
| C32 | C31 | sing | 1.40Å | 1.39Å | Aromatic |
| N33 | N29 | sing | 1.29Å | 1.39Å | Aromatic |
| C31 | N30 | doub | 1.31Å | 1.36Å | Aromatic |
| N29 | N30 | sing | 1.29Å | 1.39Å | Aromatic |
| N29 | C23 | sing | 1.40Å | 1.34Å | |
| C24 | C23 | doub | 1.39Å | 1.40Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | C21 | sing | 1.40Å | 1.50Å | Aromatic |
| O2 | C1 | sing | 1.43Å | 1.43Å | |
| O2 | C3 | sing | 1.43Å | 1.43Å | |
| C25 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.53Å | 1.53Å | |
| C3 | C7 | sing | 1.53Å | 1.52Å | |
| C3 | N4 | sing | 1.47Å | 1.48Å | |
| C21 | C20 | sing | 1.48Å | 1.48Å | |
| C21 | C27 | doub | 1.39Å | 1.39Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C28 | sing | 1.51Å | 1.50Å | |
| C7 | N8 | sing | 1.47Å | 1.44Å | |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C18 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| N4 | C20 | sing | 1.35Å | 1.33Å | |
| N4 | C5 | sing | 1.47Å | 1.46Å | |
| C20 | O22 | doub | 1.22Å | 1.21Å | |
| N12 | N8 | sing | 1.40Å | 1.39Å | Aromatic |
| N12 | C11 | doub | 1.32Å | 1.36Å | Aromatic |
| N8 | C9 | sing | 1.35Å | 1.34Å | Aromatic |
| F19 | C16 | sing | 1.35Å | 1.32Å | |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C11 | sing | 1.48Å | 1.48Å | |
| C13 | N14 | doub | 1.33Å | 1.36Å | Aromatic |
| C11 | C10 | sing | 1.41Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.35Å | 1.38Å | Aromatic |
| C15 | N14 | sing | 1.32Å | 1.34Å | Aromatic |
| C27 | H1 | sing | 1.08Å | 1.08Å | |
| C28 | H2 | sing | 1.09Å | 1.10Å | |
| C28 | H3 | sing | 1.09Å | 1.10Å | |
| C28 | H4 | sing | 1.09Å | 1.10Å | |
| C25 | H5 | sing | 1.08Å | 1.08Å | |
| C24 | H6 | sing | 1.08Å | 1.08Å | |
| C32 | H7 | sing | 1.08Å | 1.08Å | |
| C31 | H8 | sing | 1.08Å | 1.08Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C7 | H16 | sing | 1.09Å | 1.10Å | |
| C7 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.08Å | 1.08Å | |
| C9 | H19 | sing | 1.08Å | 1.08Å | |
| C18 | H20 | sing | 1.08Å | 1.08Å | |
| C17 | H21 | sing | 1.08Å | 1.08Å | |
| C15 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N33 | C32 | C31 | 109.5° | 105.9° |
| C32 | N33 | N29 | 103.5° | 108.7° |
| N33 | C32 | H7 | 125.3° | 127.0° |
| C32 | C31 | N30 | 110.6° | 105.9° |
| C31 | C32 | H7 | 125.3° | 127.1° |
| C32 | C31 | H8 | 124.7° | 127.1° |
| N33 | N29 | N30 | 113.3° | 110.8° |
| N33 | N29 | C23 | 122.1° | 124.6° |
| C31 | N30 | N29 | 103.0° | 108.7° |
| N30 | C31 | H8 | 124.7° | 127.0° |
| N30 | N29 | C23 | 124.5° | 124.6° |
| N29 | C23 | C24 | 120.3° | 120.2° |
| N29 | C23 | C21 | 125.3° | 120.2° |
| C23 | C24 | C25 | 121.8° | 120.1° |
| C24 | C23 | C21 | 114.4° | 119.6° |
| C23 | C24 | H6 | 119.1° | 119.9° |
| C24 | C25 | C26 | 122.5° | 120.4° |
| C24 | C25 | H5 | 118.7° | 119.8° |
| C25 | C24 | H6 | 119.1° | 120.0° |
| C23 | C21 | C20 | 120.9° | 120.2° |
| C23 | C21 | C27 | 122.5° | 119.7° |
| C1 | O2 | C3 | 109.7° | 114.1° |
| O2 | C1 | C6 | 110.6° | 109.5° |
| O2 | C1 | H13 | 109.2° | 109.5° |
| O2 | C1 | H14 | 109.2° | 109.5° |
| O2 | C3 | C7 | 109.1° | 109.6° |
| O2 | C3 | N4 | 111.2° | 108.8° |
| O2 | C3 | H15 | 109.8° | 109.5° |
| C25 | C26 | C27 | 118.9° | 120.3° |
| C25 | C26 | C28 | 120.1° | 119.9° |
| C26 | C25 | H5 | 118.7° | 119.8° |
| C1 | C6 | C5 | 112.7° | 108.9° |
| C1 | C6 | H11 | 108.7° | 109.5° |
| C1 | C6 | H12 | 108.6° | 109.7° |
| C6 | C1 | H13 | 109.2° | 109.5° |
| C6 | C1 | H14 | 109.2° | 109.5° |
| C7 | C3 | N4 | 109.0° | 109.6° |
| C3 | C7 | N8 | 111.2° | 109.5° |
| C7 | C3 | H15 | 108.6° | 109.7° |
| C3 | C7 | H16 | 109.0° | 109.5° |
| C3 | C7 | H17 | 109.1° | 109.5° |
| C3 | N4 | C20 | 122.6° | 120.8° |
| C3 | N4 | C5 | 114.2° | 118.3° |
| N4 | C3 | H15 | 109.1° | 109.6° |
| C20 | C21 | C27 | 116.6° | 120.2° |
| C21 | C20 | N4 | 120.8° | 120.0° |
| C21 | C20 | O22 | 117.3° | 120.0° |
| C21 | C27 | C26 | 119.9° | 119.9° |
| C21 | C27 | H1 | 120.1° | 120.1° |
| C27 | C26 | C28 | 121.0° | 119.9° |
| C26 | C27 | H1 | 120.0° | 120.0° |
| C26 | C28 | H2 | 109.5° | 109.5° |
| C26 | C28 | H3 | 109.5° | 109.4° |
| C26 | C28 | H4 | 109.5° | 109.4° |
| C7 | N8 | N12 | 113.1° | 125.9° |
| C7 | N8 | C9 | 135.0° | 126.0° |
| N8 | C7 | H16 | 109.0° | 109.4° |
| N8 | C7 | H17 | 109.0° | 109.5° |
| C18 | C17 | C16 | 118.9° | 118.5° |
| C17 | C18 | C13 | 118.4° | 119.1° |
| C17 | C18 | H20 | 120.8° | 120.5° |
| C18 | C17 | H21 | 120.6° | 120.7° |
| C17 | C16 | F19 | 120.1° | 120.3° |
| C17 | C16 | C15 | 121.0° | 119.4° |
| C16 | C17 | H21 | 120.5° | 120.8° |
| C6 | C5 | N4 | 102.5° | 108.2° |
| C6 | C5 | H9 | 111.2° | 109.8° |
| C6 | C5 | H10 | 111.2° | 109.7° |
| C5 | C6 | H11 | 108.7° | 109.5° |
| C5 | C6 | H12 | 108.7° | 109.6° |
| C18 | C13 | C11 | 119.5° | 119.7° |
| C18 | C13 | N14 | 120.7° | 120.6° |
| C13 | C18 | H20 | 120.8° | 120.4° |
| C20 | N4 | C5 | 123.1° | 120.9° |
| N4 | C20 | O22 | 121.9° | 120.1° |
| N4 | C5 | H9 | 111.2° | 109.7° |
| N4 | C5 | H10 | 111.2° | 109.7° |
| N8 | N12 | C11 | 105.0° | 108.1° |
| N12 | N8 | C9 | 111.9° | 108.1° |
| N12 | C11 | C13 | 125.9° | 126.1° |
| N12 | C11 | C10 | 109.1° | 107.9° |
| N8 | C9 | C10 | 106.0° | 108.0° |
| N8 | C9 | H19 | 127.0° | 126.0° |
| F19 | C16 | C15 | 118.9° | 120.3° |
| C16 | C15 | N14 | 119.2° | 120.8° |
| C16 | C15 | H22 | 120.4° | 119.6° |
| C11 | C13 | N14 | 119.8° | 119.7° |
| C13 | C11 | C10 | 125.0° | 126.0° |
| C13 | N14 | C15 | 121.7° | 121.7° |
| C11 | C10 | C9 | 108.0° | 107.8° |
| C11 | C10 | H18 | 126.0° | 126.1° |
| C9 | C10 | H18 | 126.0° | 126.1° |
| C10 | C9 | H19 | 127.0° | 126.0° |
| N14 | C15 | H22 | 120.4° | 119.6° |
| H2 | C28 | H3 | 109.5° | 109.5° |
| H2 | C28 | H4 | 109.4° | 109.5° |
| H3 | C28 | H4 | 109.5° | 109.5° |
| H9 | C5 | H10 | 109.4° | 109.7° |
| H11 | C6 | H12 | 109.5° | 109.6° |
| H13 | C1 | H14 | 109.5° | 109.5° |
| H16 | C7 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N33 | C32 | C31 | H7 | 180.0° | 179.9° |
| N33 | C32 | C31 | N30 | 0.1° | 0.0° |
| C32 | N33 | N29 | N30 | 2.0° | 0.0° |
| C32 | N33 | N29 | C23 | 178.4° | 179.7° |
| N33 | C32 | C31 | H8 | 179.8° | 180.0° |
| C31 | C32 | N33 | N29 | 1.3° | 0.0° |
| C32 | C31 | N30 | H8 | 180.0° | 180.0° |
| C32 | C31 | N30 | N29 | 1.0° | 0.0° |
| N33 | N29 | N30 | C31 | 1.9° | 0.0° |
| N33 | N29 | N30 | C23 | 176.3° | 179.7° |
| N33 | N29 | C23 | C24 | 35.0° | 173.3° |
| N33 | N29 | C23 | C21 | 147.0° | 6.2° |
| N29 | N33 | C32 | H7 | 178.7° | 180.0° |
| C31 | N30 | N29 | C23 | 178.2° | 179.7° |
| N30 | C31 | C32 | H7 | 179.8° | 180.0° |
| N30 | N29 | C23 | C24 | 141.0° | 6.3° |
| N30 | N29 | C23 | C21 | 37.0° | 174.2° |
| N29 | N30 | C31 | H8 | 179.0° | 180.0° |
| N29 | C23 | C24 | C21 | 178.3° | 179.5° |
| N29 | C23 | C24 | C25 | 178.2° | 179.9° |
| N29 | C23 | C21 | C20 | 2.7° | 0.2° |
| N29 | C23 | C21 | C27 | 178.6° | 179.9° |
| N29 | C23 | C24 | H6 | 1.9° | 0.5° |
| C23 | C24 | C25 | H6 | 180.0° | 179.4° |
| C23 | C24 | C25 | C26 | 0.5° | 0.4° |
| C24 | C23 | C21 | C20 | 179.1° | 179.7° |
| C24 | C23 | C21 | C27 | 0.4° | 0.5° |
| C23 | C24 | C25 | H5 | 179.5° | 179.8° |
| C25 | C24 | C23 | C21 | 0.1° | 0.6° |
| C24 | C25 | C26 | H5 | 180.0° | 179.9° |
| C24 | C25 | C26 | C27 | 0.3° | 0.1° |
| C24 | C25 | C26 | C28 | 179.8° | 180.0° |
| C23 | C21 | C20 | C27 | 178.8° | 179.7° |
| C23 | C21 | C27 | C26 | 0.6° | 0.3° |
| C23 | C21 | C20 | N4 | 76.0° | 124.3° |
| C23 | C21 | C20 | O22 | 104.9° | 55.5° |
| C23 | C21 | C27 | H1 | 179.4° | 179.8° |
| C21 | C23 | C24 | H6 | 179.9° | 180.0° |
| O2 | C1 | C6 | H13 | 120.2° | 120.0° |
| O2 | C1 | C6 | H14 | 120.2° | 120.0° |
| C1 | O2 | C3 | C7 | 62.5° | 175.2° |
| C1 | O2 | C3 | N4 | 57.7° | 55.4° |
| O2 | C1 | C6 | C5 | 58.2° | 59.1° |
| O2 | C1 | C6 | H11 | 178.7° | 178.9° |
| O2 | C1 | C6 | H12 | 62.3° | 60.8° |
| O2 | C1 | H13 | H14 | 119.5° | 120.0° |
| C1 | O2 | C3 | H15 | 178.5° | 64.4° |
| C3 | O2 | C1 | C6 | 55.9° | 62.4° |
| O2 | C3 | C7 | N4 | 121.6° | 119.4° |
| O2 | C3 | C7 | H15 | 119.7° | 120.3° |
| O2 | C3 | N4 | H15 | 121.3° | 119.8° |
| O2 | C3 | C7 | N8 | 179.9° | 60.3° |
| O2 | C3 | N4 | C20 | 114.1° | 129.2° |
| O2 | C3 | N4 | C5 | 63.2° | 50.6° |
| C3 | O2 | C1 | H13 | 64.3° | 57.6° |
| C3 | O2 | C1 | H14 | 176.1° | 177.6° |
| O2 | C3 | C7 | H16 | 59.9° | 59.6° |
| O2 | C3 | C7 | H17 | 59.6° | 179.7° |
| C25 | C26 | C27 | C21 | 0.2° | 0.1° |
| C25 | C26 | C27 | C28 | 179.5° | 179.9° |
| C25 | C26 | C27 | H1 | 179.8° | 180.0° |
| C25 | C26 | C28 | H2 | 90.2° | 89.9° |
| C25 | C26 | C28 | H3 | 149.8° | 30.1° |
| C25 | C26 | C28 | H4 | 29.7° | 150.1° |
| C26 | C25 | C24 | H6 | 179.5° | 179.8° |
| C1 | C6 | C5 | H11 | 120.5° | 119.8° |
| C1 | C6 | C5 | H12 | 120.5° | 119.9° |
| C1 | C6 | C5 | N4 | 56.3° | 51.9° |
| C1 | C6 | C5 | H9 | 62.6° | 67.9° |
| C1 | C6 | C5 | H10 | 175.2° | 171.5° |
| C1 | C6 | H11 | H12 | 118.5° | 120.3° |
| C6 | C1 | H13 | H14 | 119.5° | 120.0° |
| C7 | C3 | N4 | H15 | 118.4° | 120.4° |
| C3 | C7 | N8 | H16 | 120.2° | 120.0° |
| C3 | C7 | N8 | H17 | 120.3° | 120.0° |
| C7 | C3 | N4 | C20 | 125.6° | 9.3° |
| C7 | C3 | N4 | C5 | 57.1° | 170.4° |
| C3 | C7 | N8 | N12 | 78.8° | 54.7° |
| C3 | C7 | N8 | C9 | 103.4° | 125.0° |
| C3 | C7 | H16 | H17 | 119.2° | 120.0° |
| C3 | N4 | C20 | C21 | 12.9° | 175.1° |
| N4 | C3 | C7 | N8 | 58.3° | 179.7° |
| C3 | N4 | C5 | C6 | 58.9° | 50.4° |
| C3 | N4 | C20 | C5 | 177.1° | 179.7° |
| C3 | N4 | C20 | O22 | 168.0° | 5.2° |
| C3 | N4 | C5 | H9 | 60.0° | 69.4° |
| C3 | N4 | C5 | H10 | 177.8° | 170.0° |
| N4 | C3 | C7 | H16 | 178.5° | 59.8° |
| N4 | C3 | C7 | H17 | 62.0° | 60.3° |
| C20 | C21 | C27 | C26 | 179.3° | 180.0° |
| C21 | C20 | N4 | O22 | 179.1° | 179.7° |
| C21 | C20 | N4 | C5 | 170.0° | 5.2° |
| C20 | C21 | C27 | H1 | 0.6° | 0.1° |
| C21 | C27 | C26 | H1 | 180.0° | 179.9° |
| C21 | C27 | C26 | C28 | 179.3° | 180.0° |
| C27 | C21 | C20 | N4 | 102.8° | 56.0° |
| C27 | C21 | C20 | O22 | 76.3° | 124.3° |
| C27 | C26 | C28 | H2 | 90.2° | 90.0° |
| C27 | C26 | C28 | H3 | 29.8° | 150.0° |
| C27 | C26 | C28 | H4 | 149.8° | 30.1° |
| C27 | C26 | C25 | H5 | 179.7° | 180.0° |
| C28 | C26 | C27 | H1 | 0.7° | 0.1° |
| C26 | C28 | H2 | H3 | 120.0° | 120.0° |
| C26 | C28 | H2 | H4 | 120.0° | 120.0° |
| C26 | C28 | H3 | H4 | 120.0° | 120.0° |
| C28 | C26 | C25 | H5 | 0.1° | 0.1° |
| C7 | N8 | N12 | C9 | 178.3° | 179.8° |
| C7 | N8 | N12 | C11 | 178.2° | 180.0° |
| C7 | N8 | C9 | C10 | 178.3° | 179.9° |
| N8 | C7 | C3 | H15 | 60.4° | 60.0° |
| N8 | C7 | H16 | H17 | 119.2° | 120.0° |
| C7 | N8 | C9 | H19 | 1.7° | 0.1° |
| C18 | C17 | C16 | H21 | 180.0° | 179.9° |
| C17 | C18 | C13 | H20 | 180.0° | 180.0° |
| C18 | C17 | C16 | F19 | 179.1° | 180.0° |
| C18 | C17 | C16 | C15 | 0.5° | 0.1° |
| C17 | C18 | C13 | C11 | 179.5° | 180.0° |
| C17 | C18 | C13 | N14 | 0.1° | 0.2° |
| C16 | C17 | C18 | C13 | 0.7° | 0.1° |
| C17 | C16 | F19 | C15 | 179.6° | 179.9° |
| C17 | C16 | C15 | N14 | 0.2° | 0.2° |
| C16 | C17 | C18 | H20 | 179.3° | 179.9° |
| C17 | C16 | C15 | H22 | 179.8° | 180.0° |
| C6 | C5 | N4 | C20 | 118.5° | 129.4° |
| C6 | C5 | N4 | H9 | 118.9° | 119.7° |
| C6 | C5 | N4 | H10 | 118.9° | 119.7° |
| C6 | C5 | H9 | H10 | 123.2° | 120.6° |
| C5 | C6 | H11 | H12 | 118.5° | 120.3° |
| C5 | C6 | C1 | H13 | 62.0° | 60.9° |
| C5 | C6 | C1 | H14 | 178.4° | 179.1° |
| C18 | C13 | C11 | N12 | 2.3° | 0.2° |
| C18 | C13 | C11 | N14 | 179.4° | 179.8° |
| C18 | C13 | C11 | C10 | 179.3° | 179.7° |
| C18 | C13 | N14 | C15 | 0.6° | 0.5° |
| C13 | C18 | C17 | H21 | 179.3° | 180.0° |
| C20 | N4 | C5 | H9 | 122.6° | 110.9° |
| C20 | N4 | C5 | H10 | 0.4° | 9.7° |
| C20 | N4 | C3 | H15 | 7.2° | 111.1° |
| C5 | N4 | C20 | O22 | 9.1° | 174.5° |
| N4 | C5 | H9 | H10 | 123.3° | 120.6° |
| N4 | C5 | C6 | H11 | 176.8° | 171.7° |
| N4 | C5 | C6 | H12 | 64.2° | 68.1° |
| C5 | N4 | C3 | H15 | 175.5° | 69.2° |
| N8 | N12 | C11 | C13 | 179.2° | 180.0° |
| N8 | N12 | C11 | C10 | 0.5° | 0.0° |
| N12 | N8 | C9 | C10 | 0.5° | 0.3° |
| N12 | N8 | C7 | H16 | 41.4° | 174.7° |
| N12 | N8 | C7 | H17 | 160.9° | 65.3° |
| N12 | N8 | C9 | H19 | 179.5° | 179.7° |
| C11 | N12 | N8 | C9 | 0.0° | 0.2° |
| N12 | C11 | C13 | C10 | 178.4° | 180.0° |
| N12 | C11 | C13 | N14 | 177.1° | 180.0° |
| N12 | C11 | C10 | C9 | 0.9° | 0.2° |
| N12 | C11 | C10 | H18 | 179.1° | 180.0° |
| N8 | C9 | C10 | C11 | 0.8° | 0.3° |
| N8 | C9 | C10 | H19 | 180.0° | 180.0° |
| C9 | N8 | C7 | H16 | 136.3° | 5.0° |
| C9 | N8 | C7 | H17 | 16.8° | 115.0° |
| N8 | C9 | C10 | H18 | 179.2° | 179.9° |
| F19 | C16 | C15 | N14 | 179.8° | 179.7° |
| F19 | C16 | C17 | H21 | 0.9° | 0.1° |
| F19 | C16 | C15 | H22 | 0.2° | 0.0° |
| C16 | C15 | N14 | C13 | 0.8° | 0.5° |
| C16 | C15 | N14 | H22 | 180.0° | 179.8° |
| C15 | C16 | C17 | H21 | 179.5° | 180.0° |
| C13 | C11 | C10 | C9 | 179.5° | 179.8° |
| C11 | C13 | N14 | C15 | 178.7° | 179.7° |
| C13 | C11 | C10 | H18 | 0.5° | 0.1° |
| C11 | C13 | C18 | H20 | 0.5° | 0.0° |
| N14 | C13 | C11 | C10 | 1.3° | 0.1° |
| N14 | C13 | C18 | H20 | 179.8° | 179.8° |
| C13 | N14 | C15 | H22 | 179.2° | 179.8° |
| C11 | C10 | C9 | H18 | 180.0° | 179.8° |
| C11 | C10 | C9 | H19 | 179.2° | 179.7° |
| H2 | C28 | H3 | H4 | 120.0° | 120.0° |
| H5 | C25 | C24 | H6 | 0.5° | 0.4° |
| H7 | C32 | C31 | H8 | 0.2° | 0.1° |
| H9 | C5 | C6 | H11 | 57.9° | 51.9° |
| H9 | C5 | C6 | H12 | 176.9° | 172.2° |
| H10 | C5 | C6 | H11 | 64.3° | 68.7° |
| H10 | C5 | C6 | H12 | 54.7° | 51.6° |
| H11 | C6 | C1 | H13 | 58.5° | 58.9° |
| H11 | C6 | C1 | H14 | 61.2° | 61.1° |
| H12 | C6 | C1 | H13 | 177.5° | 179.2° |
| H12 | C6 | C1 | H14 | 57.9° | 59.2° |
| H15 | C3 | C7 | H16 | 59.8° | 179.9° |
| H15 | C3 | C7 | H17 | 179.3° | 60.0° |
| H18 | C10 | C9 | H19 | 0.8° | 0.1° |
| H20 | C18 | C17 | H21 | 0.7° | 0.0° |
