A1MC1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C14 | sing | 1.36Å | 1.40Å | |
| C14 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C08 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C07 | doub | 1.38Å | 1.38Å | Aromatic |
| C08 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
| C07 | C05 | sing | 1.39Å | 1.39Å | Aromatic |
| C05 | N03 | sing | 1.40Å | 1.45Å | |
| N03 | C09 | sing | 1.35Å | 1.45Å | |
| C09 | O02 | doub | 1.22Å | 1.19Å | |
| C09 | N04 | sing | 1.35Å | 1.46Å | |
| N04 | C06 | sing | 1.40Å | 1.45Å | |
| C06 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C06 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C07 | H5 | sing | 1.08Å | 1.08Å | |
| C08 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| N03 | H10 | sing | 0.97Å | 1.00Å | |
| N04 | H11 | sing | 0.97Å | 1.00Å | |
| O01 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C14 | C13 | 120.1° | 120.0° |
| O01 | C14 | C12 | 119.9° | 120.0° |
| C14 | O01 | H12 | 109.5° | 114.0° |
| C13 | C14 | C12 | 120.0° | 120.0° |
| C14 | C13 | C08 | 120.0° | 120.0° |
| C14 | C13 | H2 | 120.0° | 120.0° |
| C14 | C12 | C07 | 119.9° | 120.0° |
| C14 | C12 | H8 | 120.0° | 120.0° |
| C13 | C08 | C05 | 120.1° | 120.0° |
| C08 | C13 | H2 | 120.0° | 120.0° |
| C13 | C08 | H6 | 120.0° | 120.0° |
| C12 | C07 | C05 | 120.2° | 120.0° |
| C12 | C07 | H5 | 119.9° | 120.0° |
| C07 | C12 | H8 | 120.1° | 120.0° |
| C08 | C05 | C07 | 119.8° | 120.0° |
| C08 | C05 | N03 | 119.2° | 120.0° |
| C05 | C08 | H6 | 119.9° | 120.0° |
| C07 | C05 | N03 | 121.0° | 120.0° |
| C05 | C07 | H5 | 119.9° | 120.0° |
| C05 | N03 | C09 | 126.3° | 120.0° |
| C05 | N03 | H10 | 116.9° | 120.0° |
| N03 | C09 | O02 | 121.4° | 120.0° |
| N03 | C09 | N04 | 116.3° | 120.0° |
| C09 | N03 | H10 | 116.8° | 120.0° |
| O02 | C09 | N04 | 122.3° | 120.0° |
| C09 | N04 | C06 | 127.1° | 120.0° |
| C09 | N04 | H11 | 116.4° | 120.0° |
| N04 | C06 | C10 | 117.8° | 120.1° |
| N04 | C06 | C11 | 122.6° | 120.1° |
| C06 | N04 | H11 | 116.4° | 120.0° |
| C10 | C06 | C11 | 119.6° | 119.8° |
| C06 | C10 | C15 | 120.6° | 119.9° |
| C06 | C10 | H1 | 119.7° | 120.0° |
| C06 | C11 | C16 | 120.0° | 119.9° |
| C06 | C11 | H7 | 120.0° | 120.0° |
| C10 | C15 | C17 | 119.7° | 120.1° |
| C15 | C10 | H1 | 119.7° | 120.1° |
| C10 | C15 | H3 | 120.2° | 120.0° |
| C11 | C16 | C17 | 120.3° | 120.1° |
| C16 | C11 | H7 | 120.0° | 120.0° |
| C11 | C16 | H9 | 119.9° | 120.0° |
| C15 | C17 | C16 | 119.9° | 120.2° |
| C17 | C15 | H3 | 120.2° | 119.9° |
| C15 | C17 | H4 | 120.0° | 119.9° |
| C16 | C17 | H4 | 120.1° | 119.9° |
| C17 | C16 | H9 | 119.9° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C14 | C13 | C12 | 180.0° | 180.0° |
| O01 | C14 | C13 | C08 | 179.9° | 180.0° |
| O01 | C14 | C12 | C07 | 179.8° | 179.5° |
| O01 | C14 | C13 | H2 | 0.1° | 0.3° |
| O01 | C14 | C12 | H8 | 0.2° | 0.3° |
| C14 | C13 | C08 | H2 | 180.0° | 179.7° |
| C13 | C14 | C12 | C07 | 0.2° | 0.5° |
| C14 | C13 | C08 | C05 | 0.6° | 0.3° |
| C14 | C13 | C08 | H6 | 179.4° | 179.8° |
| C13 | C14 | C12 | H8 | 179.8° | 179.7° |
| C13 | C14 | O01 | H12 | 180.0° | 90.0° |
| C12 | C14 | C13 | C08 | 0.1° | 0.0° |
| C14 | C12 | C07 | H8 | 180.0° | 179.2° |
| C14 | C12 | C07 | C05 | 0.8° | 0.8° |
| C12 | C14 | C13 | H2 | 179.9° | 179.7° |
| C14 | C12 | C07 | H5 | 179.2° | 179.7° |
| C12 | C14 | O01 | H12 | 0.1° | 90.0° |
| C13 | C08 | C05 | H6 | 180.0° | 179.9° |
| C13 | C08 | C05 | C07 | 1.3° | 0.0° |
| C13 | C08 | C05 | N03 | 178.9° | 180.0° |
| C12 | C07 | C05 | C08 | 1.4° | 0.5° |
| C12 | C07 | C05 | H5 | 180.0° | 179.5° |
| C12 | C07 | C05 | N03 | 179.0° | 179.4° |
| C08 | C05 | C07 | N03 | 177.6° | 180.0° |
| C08 | C05 | N03 | C09 | 146.5° | 144.1° |
| C05 | C08 | C13 | H2 | 179.4° | 180.0° |
| C08 | C05 | C07 | H5 | 178.6° | 180.0° |
| C08 | C05 | N03 | H10 | 33.6° | 35.9° |
| C07 | C05 | N03 | C09 | 36.0° | 35.9° |
| C07 | C05 | C08 | H6 | 178.7° | 179.9° |
| C05 | C07 | C12 | H8 | 179.2° | 180.0° |
| C07 | C05 | N03 | H10 | 144.0° | 144.1° |
| C05 | N03 | C09 | H10 | 180.0° | 180.0° |
| C05 | N03 | C09 | O02 | 1.2° | 4.6° |
| C05 | N03 | C09 | N04 | 179.3° | 175.4° |
| N03 | C05 | C07 | H5 | 1.1° | 0.1° |
| N03 | C05 | C08 | H6 | 1.1° | 0.1° |
| N03 | C09 | O02 | N04 | 179.5° | 180.0° |
| N03 | C09 | N04 | C06 | 179.8° | 174.7° |
| N03 | C09 | N04 | H11 | 0.2° | 5.4° |
| O02 | C09 | N04 | C06 | 0.6° | 5.3° |
| O02 | C09 | N03 | H10 | 178.8° | 175.4° |
| O02 | C09 | N04 | H11 | 179.4° | 174.7° |
| C09 | N04 | C06 | H11 | 180.0° | 179.9° |
| C09 | N04 | C06 | C10 | 161.8° | 33.2° |
| C09 | N04 | C06 | C11 | 18.2° | 146.9° |
| N04 | C09 | N03 | H10 | 0.7° | 4.6° |
| N04 | C06 | C10 | C11 | 180.0° | 180.0° |
| N04 | C06 | C10 | C15 | 179.9° | 179.9° |
| N04 | C06 | C11 | C16 | 179.9° | 179.6° |
| N04 | C06 | C10 | H1 | 0.1° | 0.3° |
| N04 | C06 | C11 | H7 | 0.1° | 0.0° |
| C06 | C10 | C15 | H1 | 180.0° | 179.6° |
| C10 | C06 | C11 | C16 | 0.1° | 0.5° |
| C06 | C10 | C15 | C17 | 0.1° | 0.3° |
| C06 | C10 | C15 | H3 | 179.9° | 179.8° |
| C10 | C06 | C11 | H7 | 180.0° | 179.9° |
| C10 | C06 | N04 | H11 | 18.2° | 146.9° |
| C11 | C06 | C10 | C15 | 0.1° | 0.0° |
| C06 | C11 | C16 | H7 | 180.0° | 179.6° |
| C06 | C11 | C16 | C17 | 0.0° | 0.7° |
| C11 | C06 | C10 | H1 | 179.9° | 179.7° |
| C06 | C11 | C16 | H9 | 180.0° | 180.0° |
| C11 | C06 | N04 | H11 | 161.8° | 33.0° |
| C10 | C15 | C17 | H3 | 180.0° | 179.9° |
| C10 | C15 | C17 | C16 | 0.0° | 0.1° |
| C10 | C15 | C17 | H4 | 180.0° | 180.0° |
| C11 | C16 | C17 | C15 | 0.0° | 0.5° |
| C11 | C16 | C17 | H9 | 180.0° | 179.3° |
| C11 | C16 | C17 | H4 | 180.0° | 179.5° |
| C15 | C17 | C16 | H4 | 180.0° | 180.0° |
| C17 | C15 | C10 | H1 | 179.9° | 179.9° |
| C15 | C17 | C16 | H9 | 179.9° | 179.8° |
| C16 | C17 | C15 | H3 | 180.0° | 180.0° |
| C17 | C16 | C11 | H7 | 180.0° | 179.7° |
| H1 | C10 | C15 | H3 | 0.1° | 0.2° |
| H2 | C13 | C08 | H6 | 0.6° | 0.1° |
| H3 | C15 | C17 | H4 | 0.0° | 0.1° |
| H4 | C17 | C16 | H9 | 0.1° | 0.2° |
| H5 | C07 | C12 | H8 | 0.8° | 0.5° |
| H7 | C11 | C16 | H9 | 0.0° | 0.4° |
