A1MC7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C20 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | N13 | sing | 1.47Å | 1.25Å | |
| C14 | C15 | sing | 1.53Å | 1.54Å | |
| N05 | C06 | sing | 1.32Å | 1.48Å | Aromatic |
| N05 | C04 | doub | 1.30Å | 1.39Å | Aromatic |
| N13 | C22 | sing | 1.47Å | 1.46Å | |
| N13 | C12 | sing | 1.47Å | 1.45Å | |
| C21 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C22 | C09 | sing | 1.53Å | 1.54Å | |
| C06 | C07 | doub | 1.33Å | 1.44Å | Aromatic |
| N03 | C04 | sing | 1.39Å | 1.42Å | |
| N03 | C02 | sing | 1.35Å | 1.45Å | |
| C18 | N17 | sing | 1.32Å | 1.34Å | Aromatic |
| C09 | C02 | sing | 1.51Å | 1.52Å | |
| C09 | C10 | sing | 1.53Å | 1.45Å | |
| C04 | S08 | sing | 1.71Å | 1.66Å | Aromatic |
| C16 | N17 | doub | 1.32Å | 1.33Å | Aromatic |
| C16 | C15 | sing | 1.51Å | 1.53Å | |
| C02 | O01 | doub | 1.21Å | 1.17Å | |
| C07 | S08 | sing | 1.76Å | 1.61Å | Aromatic |
| C12 | C11 | sing | 1.53Å | 1.54Å | |
| C11 | C10 | sing | 1.53Å | 1.45Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| N03 | H11 | sing | 0.97Å | 1.00Å | |
| C06 | H12 | sing | 1.08Å | 1.08Å | |
| C07 | H13 | sing | 1.08Å | 1.08Å | |
| C09 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | H18 | sing | 1.08Å | 1.08Å | |
| C21 | H19 | sing | 1.08Å | 1.08Å | |
| C22 | H20 | sing | 1.09Å | 1.10Å | |
| C22 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C20 | C21 | 118.8° | 118.4° |
| C20 | C19 | C18 | 119.0° | 119.2° |
| C20 | C19 | H17 | 120.5° | 120.4° |
| C19 | C20 | H18 | 120.6° | 120.9° |
| C20 | C21 | C16 | 119.5° | 119.1° |
| C21 | C20 | H18 | 120.6° | 120.8° |
| C20 | C21 | H19 | 120.3° | 120.4° |
| C19 | C18 | N17 | 120.3° | 120.8° |
| C19 | C18 | H16 | 119.9° | 119.6° |
| C18 | C19 | H17 | 120.5° | 120.5° |
| N13 | C14 | C15 | 120.3° | 109.5° |
| C14 | N13 | C22 | 112.5° | 111.0° |
| C14 | N13 | C12 | 115.4° | 111.0° |
| N13 | C14 | H7 | 106.7° | 109.5° |
| N13 | C14 | H8 | 106.7° | 109.4° |
| C14 | C15 | C16 | 110.5° | 109.5° |
| C15 | C14 | H7 | 106.7° | 109.4° |
| C15 | C14 | H8 | 106.7° | 109.5° |
| C14 | C15 | H9 | 109.2° | 109.5° |
| C14 | C15 | H10 | 109.2° | 109.4° |
| C06 | N05 | C04 | 107.9° | 116.9° |
| N05 | C06 | C07 | 111.0° | 114.6° |
| N05 | C06 | H12 | 124.5° | 122.7° |
| N05 | C04 | N03 | 118.9° | 125.0° |
| N05 | C04 | S08 | 113.9° | 110.1° |
| C22 | N13 | C12 | 115.9° | 111.2° |
| N13 | C22 | C09 | 111.8° | 109.5° |
| N13 | C22 | H20 | 108.9° | 109.5° |
| N13 | C22 | H21 | 108.9° | 109.5° |
| N13 | C12 | C11 | 115.0° | 109.5° |
| N13 | C12 | H5 | 108.1° | 109.5° |
| N13 | C12 | H6 | 108.1° | 109.4° |
| C21 | C16 | N17 | 119.5° | 120.8° |
| C21 | C16 | C15 | 121.1° | 119.6° |
| C16 | C21 | H19 | 120.2° | 120.4° |
| C22 | C09 | C02 | 109.0° | 109.5° |
| C22 | C09 | C10 | 112.4° | 109.3° |
| C22 | C09 | H14 | 108.2° | 109.5° |
| C09 | C22 | H20 | 108.9° | 109.4° |
| C09 | C22 | H21 | 108.9° | 109.5° |
| C06 | C07 | S08 | 111.5° | 108.0° |
| C07 | C06 | H12 | 124.5° | 122.7° |
| C06 | C07 | H13 | 124.2° | 126.0° |
| C04 | N03 | C02 | 124.0° | 120.0° |
| N03 | C04 | S08 | 127.3° | 124.9° |
| C04 | N03 | H11 | 118.0° | 120.0° |
| N03 | C02 | C09 | 116.9° | 120.0° |
| N03 | C02 | O01 | 122.2° | 120.0° |
| C02 | N03 | H11 | 118.0° | 120.0° |
| C18 | N17 | C16 | 122.9° | 121.8° |
| N17 | C18 | H16 | 119.8° | 119.7° |
| C02 | C09 | C10 | 109.2° | 109.5° |
| C09 | C02 | O01 | 120.8° | 120.0° |
| C02 | C09 | H14 | 108.5° | 109.5° |
| C09 | C10 | C11 | 108.4° | 109.2° |
| C09 | C10 | H1 | 109.8° | 109.5° |
| C09 | C10 | H2 | 109.7° | 109.5° |
| C10 | C09 | H14 | 109.4° | 109.5° |
| C04 | S08 | C07 | 95.7° | 90.3° |
| N17 | C16 | C15 | 119.3° | 119.7° |
| C16 | C15 | H9 | 109.2° | 109.5° |
| C16 | C15 | H10 | 109.2° | 109.5° |
| S08 | C07 | H13 | 124.2° | 126.0° |
| C12 | C11 | C10 | 113.7° | 109.3° |
| C12 | C11 | H3 | 108.4° | 109.5° |
| C12 | C11 | H4 | 108.4° | 109.5° |
| C11 | C12 | H5 | 108.1° | 109.5° |
| C11 | C12 | H6 | 108.1° | 109.5° |
| C11 | C10 | H1 | 109.7° | 109.6° |
| C11 | C10 | H2 | 109.7° | 109.5° |
| C10 | C11 | H3 | 108.4° | 109.5° |
| C10 | C11 | H4 | 108.4° | 109.5° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H3 | C11 | H4 | 109.5° | 109.5° |
| H5 | C12 | H6 | 109.5° | 109.4° |
| H7 | C14 | H8 | 109.5° | 109.5° |
| H9 | C15 | H10 | 109.4° | 109.5° |
| H20 | C22 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C20 | C21 | H18 | 180.0° | 179.8° |
| C20 | C19 | C18 | H17 | 180.0° | 180.0° |
| C19 | C20 | C21 | C16 | 0.0° | 0.5° |
| C20 | C19 | C18 | N17 | 1.6° | 0.0° |
| C20 | C19 | C18 | H16 | 178.4° | 180.0° |
| C19 | C20 | C21 | H19 | 180.0° | 179.9° |
| C21 | C20 | C19 | C18 | 1.6° | 0.2° |
| C20 | C21 | C16 | H19 | 180.0° | 179.6° |
| C20 | C21 | C16 | N17 | 1.7° | 0.5° |
| C20 | C21 | C16 | C15 | 179.1° | 179.7° |
| C21 | C20 | C19 | H17 | 178.4° | 179.8° |
| C19 | C18 | N17 | H16 | 180.0° | 180.0° |
| C19 | C18 | N17 | C16 | 0.2° | 0.0° |
| C18 | C19 | C20 | H18 | 178.4° | 180.0° |
| N13 | C14 | C15 | H7 | 121.5° | 120.0° |
| N13 | C14 | C15 | H8 | 121.5° | 120.0° |
| C14 | N13 | C22 | C12 | 135.9° | 124.2° |
| C14 | N13 | C22 | C09 | 177.5° | 174.2° |
| N13 | C14 | C15 | C16 | 177.4° | 180.0° |
| C14 | N13 | C12 | C11 | 171.9° | 174.1° |
| C14 | N13 | C12 | H5 | 51.1° | 54.1° |
| C14 | N13 | C12 | H6 | 67.3° | 65.8° |
| N13 | C14 | H7 | H8 | 115.1° | 120.0° |
| N13 | C14 | C15 | H9 | 57.2° | 60.0° |
| N13 | C14 | C15 | H10 | 62.5° | 60.0° |
| C14 | N13 | C22 | H20 | 62.2° | 65.9° |
| C14 | N13 | C22 | H21 | 57.1° | 54.1° |
| C15 | C14 | N13 | C22 | 66.6° | 170.0° |
| C15 | C14 | N13 | C12 | 69.5° | 65.7° |
| C14 | C15 | C16 | C21 | 95.2° | 124.8° |
| C14 | C15 | C16 | N17 | 82.1° | 55.0° |
| C14 | C15 | C16 | H9 | 120.2° | 120.0° |
| C14 | C15 | C16 | H10 | 120.2° | 120.0° |
| C15 | C14 | H7 | H8 | 115.1° | 120.0° |
| C14 | C15 | H9 | H10 | 119.5° | 119.9° |
| N05 | C06 | C07 | H12 | 180.0° | 180.0° |
| C06 | N05 | C04 | N03 | 179.2° | 180.0° |
| C06 | N05 | C04 | S08 | 0.1° | 0.2° |
| N05 | C06 | C07 | S08 | 0.2° | 0.2° |
| N05 | C06 | C07 | H13 | 179.7° | 179.9° |
| C04 | N05 | C06 | C07 | 0.1° | 0.0° |
| N05 | C04 | N03 | S08 | 179.0° | 179.7° |
| N05 | C04 | N03 | C02 | 177.8° | 0.3° |
| N05 | C04 | S08 | C07 | 0.2° | 0.3° |
| N05 | C04 | N03 | H11 | 2.2° | 179.7° |
| C04 | N05 | C06 | H12 | 179.9° | 180.0° |
| N13 | C22 | C09 | H20 | 120.3° | 120.0° |
| N13 | C22 | C09 | H21 | 120.3° | 120.0° |
| N13 | C22 | C09 | C02 | 175.7° | 179.1° |
| N13 | C22 | C09 | C10 | 54.5° | 59.1° |
| C22 | N13 | C12 | C11 | 37.3° | 61.7° |
| C22 | N13 | C12 | H5 | 83.5° | 178.2° |
| C22 | N13 | C12 | H6 | 158.1° | 58.3° |
| C22 | N13 | C14 | H7 | 54.9° | 50.0° |
| C22 | N13 | C14 | H8 | 171.9° | 70.0° |
| N13 | C22 | C09 | H14 | 66.4° | 60.9° |
| N13 | C22 | H20 | H21 | 118.9° | 120.0° |
| C12 | N13 | C22 | C09 | 41.6° | 61.7° |
| N13 | C12 | C11 | H5 | 120.8° | 120.0° |
| N13 | C12 | C11 | H6 | 120.8° | 120.0° |
| N13 | C12 | C11 | C10 | 44.7° | 59.2° |
| N13 | C12 | C11 | H3 | 165.3° | 60.8° |
| N13 | C12 | C11 | H4 | 76.0° | 179.1° |
| N13 | C12 | H5 | H6 | 117.5° | 119.9° |
| C12 | N13 | C14 | H7 | 169.0° | 174.3° |
| C12 | N13 | C14 | H8 | 52.0° | 54.3° |
| C12 | N13 | C22 | H20 | 161.9° | 58.3° |
| C12 | N13 | C22 | H21 | 78.7° | 178.3° |
| C21 | C16 | N17 | C18 | 1.8° | 0.2° |
| C21 | C16 | N17 | C15 | 177.4° | 179.8° |
| C21 | C16 | C15 | H9 | 144.6° | 4.7° |
| C21 | C16 | C15 | H10 | 24.9° | 115.3° |
| C16 | C21 | C20 | H18 | 180.0° | 179.7° |
| C22 | C09 | C02 | N03 | 150.3° | 179.8° |
| C22 | C09 | C02 | C10 | 123.2° | 119.9° |
| C22 | C09 | C02 | H14 | 117.7° | 120.1° |
| C22 | C09 | C10 | H14 | 120.3° | 120.0° |
| C22 | C09 | C02 | O01 | 30.1° | 0.1° |
| C22 | C09 | C10 | C11 | 61.2° | 57.7° |
| C22 | C09 | C10 | H1 | 178.9° | 62.3° |
| C22 | C09 | C10 | H2 | 58.6° | 177.7° |
| C09 | C22 | H20 | H21 | 119.0° | 120.1° |
| C06 | C07 | S08 | C04 | 0.3° | 0.3° |
| C06 | C07 | S08 | H13 | 180.0° | 179.9° |
| C04 | N03 | C02 | H11 | 180.0° | 180.0° |
| C04 | N03 | C02 | C09 | 179.6° | 179.9° |
| C04 | N03 | C02 | O01 | 0.8° | 0.0° |
| N03 | C04 | S08 | C07 | 179.2° | 180.0° |
| N03 | C02 | C09 | O01 | 179.5° | 179.9° |
| N03 | C02 | C09 | C10 | 86.5° | 60.0° |
| C02 | N03 | C04 | S08 | 1.1° | 180.0° |
| N03 | C02 | C09 | H14 | 32.7° | 60.1° |
| C18 | N17 | C16 | C15 | 179.2° | 180.0° |
| N17 | C18 | C19 | H17 | 178.4° | 180.0° |
| C02 | C09 | C10 | H14 | 118.6° | 120.1° |
| C02 | C09 | C10 | C11 | 177.7° | 177.7° |
| C02 | C09 | C10 | H1 | 57.8° | 57.7° |
| C02 | C09 | C10 | H2 | 62.5° | 62.4° |
| C09 | C02 | N03 | H11 | 0.4° | 0.0° |
| C02 | C09 | C22 | H20 | 63.9° | 59.1° |
| C02 | C09 | C22 | H21 | 55.4° | 60.9° |
| C10 | C09 | C02 | O01 | 93.0° | 120.0° |
| C09 | C10 | C11 | C12 | 55.8° | 57.7° |
| C09 | C10 | C11 | H1 | 119.9° | 119.9° |
| C09 | C10 | C11 | H2 | 119.8° | 119.9° |
| C09 | C10 | H1 | H2 | 120.5° | 120.1° |
| C09 | C10 | C11 | H3 | 176.4° | 62.3° |
| C09 | C10 | C11 | H4 | 64.9° | 177.6° |
| C10 | C09 | C22 | H20 | 174.9° | 60.9° |
| C10 | C09 | C22 | H21 | 65.8° | 179.1° |
| S08 | C04 | N03 | H11 | 178.8° | 0.0° |
| C04 | S08 | C07 | H13 | 179.7° | 179.8° |
| N17 | C16 | C15 | H9 | 38.1° | 175.0° |
| N17 | C16 | C15 | H10 | 157.7° | 65.0° |
| C16 | N17 | C18 | H16 | 179.8° | 180.0° |
| N17 | C16 | C21 | H19 | 178.3° | 179.9° |
| C16 | C15 | C14 | H7 | 61.2° | 60.0° |
| C16 | C15 | C14 | H8 | 55.8° | 60.0° |
| C16 | C15 | H9 | H10 | 119.5° | 120.0° |
| C15 | C16 | C21 | H19 | 0.9° | 0.2° |
| O01 | C02 | N03 | H11 | 179.1° | 180.0° |
| O01 | C02 | C09 | H14 | 147.8° | 119.9° |
| S08 | C07 | C06 | H12 | 179.8° | 179.8° |
| C12 | C11 | C10 | H3 | 120.6° | 119.9° |
| C12 | C11 | C10 | H4 | 120.7° | 119.9° |
| C12 | C11 | C10 | H1 | 175.6° | 62.2° |
| C12 | C11 | C10 | H2 | 64.1° | 177.6° |
| C12 | C11 | H3 | H4 | 118.1° | 120.1° |
| C11 | C12 | H5 | H6 | 117.5° | 120.0° |
| C11 | C10 | H1 | H2 | 120.5° | 120.2° |
| C10 | C11 | H3 | H4 | 118.0° | 120.1° |
| C10 | C11 | C12 | H5 | 76.1° | 179.2° |
| C10 | C11 | C12 | H6 | 165.5° | 60.8° |
| C11 | C10 | C09 | H14 | 59.1° | 62.3° |
| H1 | C10 | C11 | H3 | 63.8° | 177.8° |
| H1 | C10 | C11 | H4 | 55.0° | 57.7° |
| H1 | C10 | C09 | H14 | 60.8° | 177.8° |
| H2 | C10 | C11 | H3 | 56.6° | 57.7° |
| H2 | C10 | C11 | H4 | 175.3° | 62.4° |
| H2 | C10 | C09 | H14 | 178.9° | 57.7° |
| H3 | C11 | C12 | H5 | 44.5° | 59.3° |
| H3 | C11 | C12 | H6 | 73.9° | 179.2° |
| H4 | C11 | C12 | H5 | 163.2° | 60.9° |
| H4 | C11 | C12 | H6 | 44.8° | 59.1° |
| H7 | C14 | C15 | H9 | 178.7° | 60.0° |
| H7 | C14 | C15 | H10 | 59.0° | 180.0° |
| H8 | C14 | C15 | H9 | 64.4° | 180.0° |
| H8 | C14 | C15 | H10 | 176.0° | 60.0° |
| H12 | C06 | C07 | H13 | 0.3° | 0.1° |
| H14 | C09 | C22 | H20 | 53.9° | 179.2° |
| H14 | C09 | C22 | H21 | 173.3° | 59.1° |
| H16 | C18 | C19 | H17 | 1.6° | 0.0° |
| H17 | C19 | C20 | H18 | 1.6° | 0.0° |
| H18 | C20 | C21 | H19 | 0.0° | 0.2° |
