M3Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C13 | N14 | sing | 1.31Å | 1.33Å | Aromatic |
| C12 | C11 | sing | 1.37Å | 1.36Å | Aromatic |
| N14 | C15 | doub | 1.34Å | 1.34Å | Aromatic |
| O03 | P02 | doub | 1.48Å | 1.54Å | |
| C11 | C10 | doub | 1.41Å | 1.41Å | Aromatic |
| O01 | P02 | sing | 1.61Å | 1.53Å | |
| C15 | C10 | sing | 1.42Å | 1.39Å | Aromatic |
| C15 | C06 | sing | 1.41Å | 1.42Å | Aromatic |
| P02 | C05 | sing | 1.82Å | 1.84Å | |
| P02 | O04 | sing | 1.61Å | 1.51Å | |
| C10 | C09 | sing | 1.40Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.51Å | 1.54Å | |
| C06 | C07 | doub | 1.36Å | 1.34Å | Aromatic |
| C09 | C08 | doub | 1.36Å | 1.38Å | Aromatic |
| C07 | C08 | sing | 1.39Å | 1.40Å | Aromatic |
| C05 | H1 | sing | 1.09Å | 1.10Å | |
| C05 | H2 | sing | 1.09Å | 1.10Å | |
| C07 | H3 | sing | 1.08Å | 1.08Å | |
| C08 | H4 | sing | 1.08Å | 1.08Å | |
| C09 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| O01 | H9 | sing | 0.97Å | 0.95Å | |
| O04 | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C13 | N14 | 118.3° | 121.8° |
| C13 | C12 | C11 | 119.6° | 119.9° |
| C13 | C12 | H7 | 120.2° | 120.1° |
| C12 | C13 | H8 | 120.9° | 119.1° |
| C13 | N14 | C15 | 123.6° | 121.3° |
| N14 | C13 | H8 | 120.9° | 119.1° |
| C12 | C11 | C10 | 120.7° | 118.2° |
| C12 | C11 | H6 | 119.6° | 120.9° |
| C11 | C12 | H7 | 120.2° | 120.0° |
| N14 | C15 | C10 | 120.1° | 119.8° |
| N14 | C15 | C06 | 120.5° | 121.1° |
| O03 | P02 | O01 | 109.6° | 109.5° |
| O03 | P02 | C05 | 109.0° | 109.5° |
| O03 | P02 | O04 | 113.2° | 109.5° |
| C11 | C10 | C15 | 117.7° | 119.0° |
| C11 | C10 | C09 | 123.4° | 121.4° |
| C10 | C11 | H6 | 119.7° | 120.9° |
| O01 | P02 | C05 | 109.8° | 109.4° |
| O01 | P02 | O04 | 110.0° | 109.5° |
| P02 | O01 | H9 | 109.5° | 114.0° |
| C10 | C15 | C06 | 119.4° | 119.1° |
| C15 | C10 | C09 | 118.8° | 119.6° |
| C15 | C06 | C05 | 121.3° | 120.2° |
| C15 | C06 | C07 | 120.7° | 119.8° |
| C05 | P02 | O04 | 105.1° | 109.5° |
| P02 | C05 | C06 | 109.8° | 109.5° |
| P02 | C05 | H1 | 109.4° | 109.5° |
| P02 | C05 | H2 | 109.4° | 109.5° |
| P02 | O04 | H10 | 109.5° | 114.0° |
| C10 | C09 | C08 | 121.2° | 119.6° |
| C10 | C09 | H5 | 119.4° | 120.2° |
| C05 | C06 | C07 | 117.9° | 120.1° |
| C06 | C05 | H1 | 109.4° | 109.4° |
| C06 | C05 | H2 | 109.4° | 109.5° |
| C06 | C07 | C08 | 120.7° | 121.1° |
| C06 | C07 | H3 | 119.7° | 119.5° |
| C09 | C08 | C07 | 119.1° | 120.9° |
| C09 | C08 | H4 | 120.5° | 119.6° |
| C08 | C09 | H5 | 119.4° | 120.2° |
| C08 | C07 | H3 | 119.7° | 119.4° |
| C07 | C08 | H4 | 120.5° | 119.6° |
| H1 | C05 | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C13 | N14 | H8 | 180.0° | 180.0° |
| C13 | C12 | C11 | H7 | 180.0° | 180.0° |
| C12 | C13 | N14 | C15 | 1.6° | 0.3° |
| C13 | C12 | C11 | C10 | 0.3° | 0.0° |
| C13 | C12 | C11 | H6 | 179.7° | 180.0° |
| N14 | C13 | C12 | C11 | 0.3° | 0.0° |
| C13 | N14 | C15 | C10 | 2.8° | 0.6° |
| C13 | N14 | C15 | C06 | 179.5° | 179.7° |
| N14 | C13 | C12 | H7 | 179.7° | 180.0° |
| C12 | C11 | C10 | H6 | 180.0° | 180.0° |
| C12 | C11 | C10 | C15 | 1.4° | 0.2° |
| C12 | C11 | C10 | C09 | 178.9° | 180.0° |
| C11 | C12 | C13 | H8 | 179.7° | 180.0° |
| N14 | C15 | C10 | C11 | 2.6° | 0.5° |
| N14 | C15 | C10 | C06 | 177.7° | 179.2° |
| N14 | C15 | C10 | C09 | 179.8° | 179.7° |
| N14 | C15 | C06 | C05 | 2.9° | 0.5° |
| N14 | C15 | C06 | C07 | 179.7° | 179.8° |
| C15 | N14 | C13 | H8 | 178.4° | 179.7° |
| O03 | P02 | O01 | C05 | 119.7° | 120.0° |
| O03 | P02 | O01 | O04 | 125.1° | 120.0° |
| O03 | P02 | C05 | O04 | 121.7° | 120.0° |
| O03 | P02 | C05 | C06 | 60.3° | 54.9° |
| O03 | P02 | C05 | H1 | 179.6° | 65.0° |
| O03 | P02 | C05 | H2 | 59.7° | 175.0° |
| O03 | P02 | O01 | H9 | 0.0° | 180.0° |
| O03 | P02 | O04 | H10 | 0.0° | 60.0° |
| C11 | C10 | C15 | C09 | 177.6° | 179.7° |
| C11 | C10 | C15 | C06 | 179.7° | 179.7° |
| C11 | C10 | C09 | C08 | 179.6° | 180.0° |
| C11 | C10 | C09 | H5 | 0.4° | 0.0° |
| C10 | C11 | C12 | H7 | 179.7° | 180.0° |
| O01 | P02 | C05 | O04 | 118.3° | 120.0° |
| O01 | P02 | C05 | C06 | 179.6° | 65.0° |
| O01 | P02 | C05 | H1 | 59.6° | 175.0° |
| O01 | P02 | C05 | H2 | 60.3° | 55.0° |
| O01 | P02 | O04 | H10 | 122.9° | 60.0° |
| C10 | C15 | C06 | C05 | 179.4° | 179.7° |
| C10 | C15 | C06 | C07 | 2.6° | 0.6° |
| C15 | C10 | C09 | C08 | 2.1° | 0.3° |
| C15 | C10 | C09 | H5 | 177.9° | 179.7° |
| C15 | C10 | C11 | H6 | 178.6° | 179.8° |
| C15 | C06 | C05 | P02 | 102.6° | 90.3° |
| C06 | C15 | C10 | C09 | 2.0° | 0.5° |
| C15 | C06 | C05 | C07 | 176.9° | 179.7° |
| C15 | C06 | C07 | C08 | 3.1° | 0.4° |
| C15 | C06 | C05 | H1 | 137.4° | 29.7° |
| C15 | C06 | C05 | H2 | 17.5° | 149.7° |
| C15 | C06 | C07 | H3 | 176.9° | 179.8° |
| P02 | C05 | C06 | H1 | 120.1° | 120.0° |
| P02 | C05 | C06 | H2 | 120.0° | 120.0° |
| P02 | C05 | C06 | C07 | 74.3° | 90.1° |
| P02 | C05 | H1 | H2 | 119.8° | 120.0° |
| C05 | P02 | O01 | H9 | 119.7° | 60.0° |
| C05 | P02 | O04 | H10 | 118.8° | 180.0° |
| O04 | P02 | C05 | C06 | 61.3° | 175.0° |
| O04 | P02 | C05 | H1 | 58.8° | 55.0° |
| O04 | P02 | C05 | H2 | 178.7° | 65.0° |
| O04 | P02 | O01 | H9 | 125.1° | 59.9° |
| C10 | C09 | C08 | H5 | 180.0° | 180.0° |
| C10 | C09 | C08 | C07 | 2.6° | 0.0° |
| C10 | C09 | C08 | H4 | 177.4° | 180.0° |
| C09 | C10 | C11 | H6 | 1.1° | 0.0° |
| C05 | C06 | C07 | C08 | 180.0° | 180.0° |
| C06 | C05 | H1 | H2 | 119.8° | 120.0° |
| C05 | C06 | C07 | H3 | 0.0° | 0.1° |
| C06 | C07 | C08 | C09 | 3.1° | 0.1° |
| C06 | C07 | C08 | H3 | 180.0° | 179.9° |
| C07 | C06 | C05 | H1 | 45.7° | 150.0° |
| C07 | C06 | C05 | H2 | 165.6° | 30.0° |
| C06 | C07 | C08 | H4 | 176.9° | 180.0° |
| C09 | C08 | C07 | H4 | 180.0° | 180.0° |
| C09 | C08 | C07 | H3 | 176.9° | 179.9° |
| C07 | C08 | C09 | H5 | 177.4° | 180.0° |
| H3 | C07 | C08 | H4 | 3.1° | 0.1° |
| H4 | C08 | C09 | H5 | 2.6° | 0.0° |
| H6 | C11 | C12 | H7 | 0.3° | 0.0° |
| H7 | C12 | C13 | H8 | 0.4° | 0.0° |
