M2K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N07 | N06 | sing | 1.29Å | 1.36Å | Aromatic |
| N07 | C09 | doub | 1.30Å | 1.34Å | Aromatic |
| N06 | C05 | sing | 1.37Å | 1.34Å | Aromatic |
| C09 | C10 | sing | 1.51Å | 1.50Å | |
| C09 | C22 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C13 | sing | 1.53Å | 1.52Å | |
| C05 | C22 | doub | 1.37Å | 1.44Å | Aromatic |
| C05 | C03 | sing | 1.47Å | 1.50Å | |
| O01 | C03 | doub | 1.22Å | 1.31Å | |
| C22 | C19 | sing | 1.50Å | 1.53Å | |
| C03 | O04 | sing | 1.35Å | 1.22Å | |
| C13 | C16 | sing | 1.53Å | 1.53Å | |
| C19 | C16 | sing | 1.53Å | 1.53Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| O04 | H5 | sing | 0.97Å | 0.95Å | |
| N06 | H6 | sing | 0.97Å | 1.00Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N06 | N07 | C09 | 113.1° | 110.8° |
| N07 | N06 | C05 | 104.7° | 109.7° |
| N07 | N06 | H6 | 127.7° | 125.2° |
| N07 | C09 | C10 | 127.9° | 129.0° |
| N07 | C09 | C22 | 107.1° | 107.7° |
| N06 | C05 | C22 | 110.7° | 105.9° |
| N06 | C05 | C03 | 121.4° | 127.1° |
| C05 | N06 | H6 | 127.7° | 125.1° |
| C10 | C09 | C22 | 124.9° | 123.2° |
| C09 | C10 | C13 | 110.5° | 108.2° |
| C09 | C10 | H1 | 109.2° | 109.7° |
| C09 | C10 | H2 | 109.2° | 109.7° |
| C09 | C22 | C05 | 104.3° | 105.9° |
| C09 | C22 | C19 | 122.0° | 124.2° |
| C10 | C13 | C16 | 113.1° | 109.9° |
| C13 | C10 | H1 | 109.2° | 109.7° |
| C13 | C10 | H2 | 109.2° | 109.7° |
| C10 | C13 | H3 | 108.5° | 109.4° |
| C10 | C13 | H4 | 108.5° | 109.4° |
| C22 | C05 | C03 | 127.8° | 127.0° |
| C05 | C22 | C19 | 133.6° | 129.9° |
| C05 | C03 | O01 | 115.6° | 120.0° |
| C05 | C03 | O04 | 121.2° | 120.0° |
| O01 | C03 | O04 | 123.2° | 120.0° |
| C22 | C19 | C16 | 112.6° | 108.2° |
| C22 | C19 | H9 | 108.7° | 109.7° |
| C22 | C19 | H10 | 108.7° | 109.7° |
| C03 | O04 | H5 | 109.5° | 117.0° |
| C13 | C16 | C19 | 113.7° | 109.7° |
| C16 | C13 | H3 | 108.6° | 109.4° |
| C16 | C13 | H4 | 108.6° | 109.4° |
| C13 | C16 | H7 | 108.4° | 109.4° |
| C13 | C16 | H8 | 108.4° | 109.4° |
| C19 | C16 | H7 | 108.4° | 109.4° |
| C19 | C16 | H8 | 108.4° | 109.4° |
| C16 | C19 | H9 | 108.7° | 109.7° |
| C16 | C19 | H10 | 108.7° | 109.8° |
| H1 | C10 | H2 | 109.5° | 109.8° |
| H3 | C13 | H4 | 109.5° | 109.4° |
| H7 | C16 | H8 | 109.4° | 109.5° |
| H9 | C19 | H10 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N07 | N06 | C05 | H6 | 180.0° | 180.0° |
| N06 | N07 | C09 | C10 | 177.1° | 179.8° |
| N06 | N07 | C09 | C22 | 3.1° | 0.0° |
| N07 | N06 | C05 | C22 | 1.6° | 0.1° |
| N07 | N06 | C05 | C03 | 177.4° | 179.9° |
| C09 | N07 | N06 | C05 | 2.9° | 0.0° |
| N07 | C09 | C10 | C22 | 179.8° | 179.8° |
| N07 | C09 | C10 | C13 | 161.5° | 163.0° |
| N07 | C09 | C22 | C05 | 1.9° | 0.1° |
| N07 | C09 | C22 | C19 | 179.7° | 179.8° |
| N07 | C09 | C10 | H1 | 78.3° | 43.4° |
| N07 | C09 | C10 | H2 | 41.4° | 77.3° |
| C09 | N07 | N06 | H6 | 177.1° | 180.0° |
| N06 | C05 | C22 | C09 | 0.2° | 0.1° |
| N06 | C05 | C22 | C03 | 178.9° | 180.0° |
| N06 | C05 | C03 | O01 | 20.0° | 180.0° |
| N06 | C05 | C22 | C19 | 177.6° | 179.8° |
| N06 | C05 | C03 | O04 | 160.8° | 0.0° |
| C09 | C10 | C13 | H1 | 120.2° | 119.7° |
| C09 | C10 | C13 | H2 | 120.2° | 119.6° |
| C10 | C09 | C22 | C05 | 178.3° | 179.8° |
| C10 | C09 | C22 | C19 | 0.4° | 0.3° |
| C09 | C10 | C13 | C16 | 45.6° | 50.7° |
| C09 | C10 | H1 | H2 | 119.5° | 120.6° |
| C09 | C10 | C13 | H3 | 166.2° | 170.8° |
| C09 | C10 | C13 | H4 | 74.9° | 69.4° |
| C22 | C09 | C10 | C13 | 18.7° | 16.8° |
| C09 | C22 | C05 | C19 | 177.4° | 179.9° |
| C09 | C22 | C05 | C03 | 179.1° | 179.9° |
| C09 | C22 | C19 | C16 | 9.2° | 16.2° |
| C22 | C09 | C10 | H1 | 101.5° | 136.4° |
| C22 | C09 | C10 | H2 | 138.9° | 102.9° |
| C09 | C22 | C19 | H9 | 111.3° | 103.4° |
| C09 | C22 | C19 | H10 | 129.6° | 135.9° |
| C10 | C13 | C16 | H3 | 120.5° | 120.1° |
| C10 | C13 | C16 | H4 | 120.5° | 120.1° |
| C10 | C13 | C16 | C19 | 57.0° | 71.4° |
| C13 | C10 | H1 | H2 | 119.5° | 120.6° |
| C10 | C13 | H3 | H4 | 118.3° | 119.8° |
| C10 | C13 | C16 | H7 | 63.7° | 48.6° |
| C10 | C13 | C16 | H8 | 177.6° | 168.6° |
| C22 | C05 | C03 | O01 | 158.8° | 0.0° |
| C22 | C05 | C03 | O04 | 20.5° | 180.0° |
| C05 | C22 | C19 | C16 | 173.8° | 163.6° |
| C22 | C05 | N06 | H6 | 178.4° | 180.0° |
| C05 | C22 | C19 | H9 | 65.8° | 76.7° |
| C05 | C22 | C19 | H10 | 53.3° | 43.9° |
| C05 | C03 | O01 | O04 | 179.2° | 180.0° |
| C03 | C05 | C22 | C19 | 3.5° | 0.2° |
| C05 | C03 | O04 | H5 | 179.2° | 180.0° |
| C03 | C05 | N06 | H6 | 2.6° | 0.1° |
| O01 | C03 | O04 | H5 | 0.0° | 0.0° |
| C22 | C19 | C16 | C13 | 36.5° | 50.0° |
| C22 | C19 | C16 | H9 | 120.5° | 119.7° |
| C22 | C19 | C16 | H10 | 120.4° | 119.7° |
| C22 | C19 | C16 | H7 | 84.2° | 70.0° |
| C22 | C19 | C16 | H8 | 157.1° | 170.1° |
| C22 | C19 | H9 | H10 | 118.6° | 120.6° |
| C13 | C16 | C19 | H7 | 120.7° | 120.0° |
| C13 | C16 | C19 | H8 | 120.6° | 120.0° |
| C16 | C13 | C10 | H1 | 74.5° | 170.4° |
| C16 | C13 | C10 | H2 | 165.8° | 68.9° |
| C16 | C13 | H3 | H4 | 118.4° | 119.8° |
| C13 | C16 | H7 | H8 | 118.1° | 119.9° |
| C13 | C16 | C19 | H9 | 84.0° | 69.7° |
| C13 | C16 | C19 | H10 | 156.9° | 169.7° |
| C19 | C16 | C13 | H3 | 177.5° | 168.5° |
| C19 | C16 | C13 | H4 | 63.6° | 48.7° |
| C19 | C16 | H7 | H8 | 118.0° | 119.9° |
| C16 | C19 | H9 | H10 | 118.6° | 120.7° |
| H1 | C10 | C13 | H3 | 46.0° | 69.5° |
| H1 | C10 | C13 | H4 | 164.9° | 50.3° |
| H2 | C10 | C13 | H3 | 73.7° | 51.2° |
| H2 | C10 | C13 | H4 | 45.2° | 171.0° |
| H3 | C13 | C16 | H7 | 56.8° | 71.4° |
| H3 | C13 | C16 | H8 | 61.9° | 48.5° |
| H4 | C13 | C16 | H7 | 175.8° | 168.7° |
| H4 | C13 | C16 | H8 | 57.1° | 71.4° |
| H7 | C16 | C19 | H9 | 155.4° | 170.3° |
| H7 | C16 | C19 | H10 | 36.3° | 49.7° |
| H8 | C16 | C19 | H9 | 36.7° | 50.4° |
| H8 | C16 | C19 | H10 | 82.4° | 70.3° |
