QMR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | N02 | sing | 1.47Å | 1.45Å | |
| C01 | C06 | sing | 1.54Å | 1.48Å | |
| N02 | C03 | sing | 1.47Å | 1.46Å | |
| C03 | C04 | sing | 1.54Å | 1.50Å | |
| C04 | C05 | sing | 1.56Å | 1.43Å | |
| C04 | C16 | sing | 1.52Å | 1.42Å | |
| C05 | C06 | sing | 1.56Å | 1.49Å | |
| C06 | C07 | sing | 1.52Å | 1.39Å | |
| C07 | C08 | doub | 1.36Å | 1.42Å | Aromatic |
| C07 | C16 | sing | 1.40Å | 1.33Å | Aromatic |
| C08 | C09 | sing | 1.41Å | 1.44Å | Aromatic |
| C09 | N10 | doub | 1.34Å | 1.40Å | Aromatic |
| C09 | C14 | sing | 1.42Å | 1.35Å | Aromatic |
| N10 | C11 | sing | 1.31Å | 1.36Å | Aromatic |
| C11 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | N13 | sing | 1.31Å | 1.36Å | Aromatic |
| N13 | C14 | doub | 1.34Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.41Å | 1.43Å | Aromatic |
| C15 | C16 | doub | 1.36Å | 1.41Å | Aromatic |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| N02 | H02 | sing | 1.01Å | 1.00Å | |
| C06 | H06 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C04 | H04 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C08 | H08 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N02 | C01 | C06 | 114.1° | 109.0° |
| C01 | N02 | C03 | 116.7° | 112.3° |
| N02 | C01 | H011 | 108.4° | 109.6° |
| N02 | C01 | H012 | 108.3° | 109.5° |
| C01 | N02 | H02 | 107.6° | 111.0° |
| C01 | C06 | C05 | 111.3° | 106.1° |
| C01 | C06 | C07 | 109.0° | 107.0° |
| C06 | C01 | H011 | 108.3° | 109.6° |
| C06 | C01 | H012 | 108.3° | 109.6° |
| C01 | C06 | H06 | 116.0° | 113.0° |
| N02 | C03 | C04 | 115.6° | 109.0° |
| C03 | N02 | H02 | 107.6° | 111.0° |
| N02 | C03 | H031 | 107.9° | 109.6° |
| N02 | C03 | H032 | 107.9° | 109.6° |
| C03 | C04 | C05 | 111.9° | 106.1° |
| C03 | C04 | C16 | 105.3° | 107.0° |
| C04 | C03 | H031 | 107.9° | 109.5° |
| C04 | C03 | H032 | 107.9° | 109.6° |
| C03 | C04 | H04 | 114.7° | 113.0° |
| C05 | C04 | C16 | 89.9° | 102.9° |
| C04 | C05 | C06 | 113.0° | 99.0° |
| C05 | C04 | H04 | 116.0° | 113.2° |
| C04 | C05 | H051 | 108.6° | 111.5° |
| C04 | C05 | H052 | 108.6° | 111.4° |
| C04 | C16 | C07 | 106.0° | 108.6° |
| C04 | C16 | C15 | 129.6° | 130.6° |
| C16 | C04 | H04 | 116.2° | 113.9° |
| C05 | C06 | C07 | 82.4° | 102.9° |
| C05 | C06 | H06 | 115.8° | 113.2° |
| C06 | C05 | H051 | 108.6° | 111.5° |
| C06 | C05 | H052 | 108.6° | 111.5° |
| C06 | C07 | C08 | 121.5° | 130.6° |
| C06 | C07 | C16 | 120.6° | 108.6° |
| C07 | C06 | H06 | 117.7° | 113.8° |
| C08 | C07 | C16 | 117.9° | 120.9° |
| C07 | C08 | C09 | 119.8° | 119.8° |
| C07 | C08 | H08 | 120.1° | 120.1° |
| C07 | C16 | C15 | 124.2° | 120.9° |
| C08 | C09 | N10 | 119.5° | 121.1° |
| C08 | C09 | C14 | 120.5° | 119.3° |
| C09 | C08 | H08 | 120.1° | 120.1° |
| N10 | C09 | C14 | 120.0° | 119.6° |
| C09 | N10 | C11 | 119.2° | 119.7° |
| C09 | C14 | N13 | 119.7° | 119.6° |
| C09 | C14 | C15 | 119.6° | 119.3° |
| N10 | C11 | C12 | 121.7° | 120.7° |
| N10 | C11 | H11 | 119.2° | 119.6° |
| C11 | C12 | N13 | 118.4° | 120.7° |
| C12 | C11 | H11 | 119.2° | 119.7° |
| C11 | C12 | H12 | 120.8° | 119.7° |
| C12 | N13 | C14 | 121.0° | 119.7° |
| N13 | C12 | H12 | 120.8° | 119.6° |
| N13 | C14 | C15 | 120.7° | 121.1° |
| C14 | C15 | C16 | 118.0° | 119.8° |
| C14 | C15 | H15 | 121.0° | 120.1° |
| C16 | C15 | H15 | 121.0° | 120.1° |
| H011 | C01 | H012 | 109.4° | 109.6° |
| H031 | C03 | H032 | 109.5° | 109.6° |
| H051 | C05 | H052 | 109.5° | 111.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N02 | C01 | C06 | H011 | 120.7° | 119.9° |
| N02 | C01 | C06 | H012 | 120.7° | 119.9° |
| C01 | N02 | C03 | H02 | 121.1° | 125.0° |
| C01 | N02 | C03 | C04 | 37.3° | 56.0° |
| N02 | C01 | C06 | C05 | 48.6° | 65.9° |
| N02 | C01 | C06 | C07 | 40.5° | 43.4° |
| N02 | C01 | H011 | H012 | 117.9° | 120.2° |
| N02 | C01 | C06 | H06 | 176.2° | 169.6° |
| C01 | N02 | C03 | H031 | 83.5° | 63.8° |
| C01 | N02 | C03 | H032 | 158.2° | 175.9° |
| C06 | C01 | N02 | C03 | 40.2° | 56.1° |
| C01 | C06 | C05 | C04 | 56.7° | 72.6° |
| C01 | C06 | C05 | C07 | 107.5° | 112.2° |
| C01 | C06 | C05 | H06 | 135.3° | 124.5° |
| C01 | C06 | C07 | H06 | 134.8° | 125.6° |
| C01 | C06 | C07 | C08 | 98.9° | 94.4° |
| C01 | C06 | C07 | C16 | 80.9° | 85.7° |
| C06 | C01 | H011 | H012 | 117.9° | 120.3° |
| C06 | C01 | N02 | H02 | 161.3° | 178.9° |
| C01 | C06 | C05 | H051 | 63.8° | 44.8° |
| C01 | C06 | C05 | H052 | 177.3° | 170.0° |
| N02 | C03 | C04 | H031 | 120.9° | 119.9° |
| N02 | C03 | C04 | H032 | 120.9° | 119.9° |
| N02 | C03 | C04 | C05 | 43.6° | 65.8° |
| N02 | C03 | C04 | C16 | 52.6° | 43.5° |
| C03 | N02 | C01 | H011 | 160.9° | 175.9° |
| C03 | N02 | C01 | H012 | 80.5° | 63.8° |
| N02 | C03 | H031 | H032 | 117.2° | 120.2° |
| N02 | C03 | C04 | H04 | 178.4° | 169.7° |
| C03 | C04 | C05 | C16 | 106.5° | 112.2° |
| C03 | C04 | C05 | H04 | 134.1° | 124.5° |
| C03 | C04 | C16 | H04 | 128.1° | 125.6° |
| C03 | C04 | C05 | C06 | 53.4° | 72.6° |
| C03 | C04 | C16 | C07 | 84.9° | 85.5° |
| C03 | C04 | C16 | C15 | 98.6° | 94.5° |
| C04 | C03 | N02 | H02 | 158.4° | 179.0° |
| C04 | C03 | H031 | H032 | 117.2° | 120.2° |
| C03 | C04 | C05 | H051 | 67.1° | 44.9° |
| C03 | C04 | C05 | H052 | 173.9° | 170.0° |
| C05 | C04 | C16 | H04 | 119.2° | 122.9° |
| C04 | C05 | C06 | H051 | 120.5° | 117.4° |
| C04 | C05 | C06 | H052 | 120.5° | 117.4° |
| C04 | C05 | C06 | C07 | 50.7° | 39.6° |
| C05 | C04 | C16 | C07 | 27.7° | 26.0° |
| C05 | C04 | C16 | C15 | 148.8° | 153.9° |
| C04 | C05 | C06 | H06 | 167.9° | 162.9° |
| C05 | C04 | C03 | H031 | 77.3° | 54.1° |
| C05 | C04 | C03 | H032 | 164.5° | 174.3° |
| C04 | C05 | H051 | H052 | 118.4° | 125.1° |
| C16 | C04 | C05 | C06 | 53.1° | 39.6° |
| C04 | C16 | C07 | C06 | 1.8° | 0.1° |
| C04 | C16 | C07 | C08 | 178.4° | 180.0° |
| C04 | C16 | C07 | C15 | 176.7° | 179.9° |
| C04 | C16 | C15 | C14 | 177.4° | 180.0° |
| C16 | C04 | C03 | H031 | 173.5° | 163.4° |
| C16 | C04 | C03 | H032 | 68.3° | 76.4° |
| C16 | C04 | C05 | H051 | 173.6° | 157.1° |
| C16 | C04 | C05 | H052 | 67.4° | 77.8° |
| C04 | C16 | C15 | H15 | 2.6° | 0.1° |
| C05 | C06 | C07 | H06 | 115.2° | 122.9° |
| C05 | C06 | C07 | C08 | 151.1° | 154.1° |
| C05 | C06 | C07 | C16 | 29.1° | 25.8° |
| C05 | C06 | C01 | H011 | 169.3° | 174.3° |
| C05 | C06 | C01 | H012 | 72.1° | 54.0° |
| C06 | C05 | C04 | H04 | 172.5° | 163.0° |
| C06 | C05 | H051 | H052 | 118.4° | 125.3° |
| C06 | C07 | C08 | C16 | 179.8° | 179.9° |
| C06 | C07 | C08 | C09 | 179.4° | 179.9° |
| C06 | C07 | C16 | C15 | 178.5° | 179.8° |
| C07 | C06 | C01 | H011 | 80.2° | 76.4° |
| C07 | C06 | C01 | H012 | 161.2° | 163.3° |
| C07 | C06 | C05 | H051 | 171.2° | 157.1° |
| C07 | C06 | C05 | H052 | 69.8° | 77.8° |
| C06 | C07 | C08 | H08 | 0.6° | 0.1° |
| C07 | C08 | C09 | H08 | 180.0° | 179.9° |
| C07 | C08 | C09 | N10 | 179.7° | 179.8° |
| C07 | C08 | C09 | C14 | 0.2° | 0.1° |
| C08 | C07 | C16 | C15 | 1.6° | 0.1° |
| C08 | C07 | C06 | H06 | 35.9° | 31.2° |
| C16 | C07 | C08 | C09 | 0.8° | 0.0° |
| C07 | C16 | C15 | C14 | 1.5° | 0.1° |
| C16 | C07 | C06 | H06 | 144.2° | 148.7° |
| C07 | C16 | C04 | H04 | 146.9° | 148.8° |
| C16 | C07 | C08 | H08 | 179.2° | 179.9° |
| C07 | C16 | C15 | H15 | 178.5° | 180.0° |
| C08 | C09 | N10 | C14 | 179.6° | 179.9° |
| C08 | C09 | N10 | C11 | 180.0° | 179.9° |
| C08 | C09 | C14 | N13 | 179.1° | 179.9° |
| C08 | C09 | C14 | C15 | 0.3° | 0.1° |
| C09 | N10 | C11 | C12 | 0.4° | 0.1° |
| N10 | C09 | C14 | N13 | 0.5° | 0.2° |
| N10 | C09 | C14 | C15 | 179.9° | 179.8° |
| N10 | C09 | C08 | H08 | 0.3° | 0.1° |
| C09 | N10 | C11 | H11 | 179.7° | 180.0° |
| C14 | C09 | N10 | C11 | 0.4° | 0.2° |
| C09 | C14 | N13 | C12 | 1.5° | 0.1° |
| C09 | C14 | N13 | C15 | 179.4° | 180.0° |
| C09 | C14 | C15 | C16 | 0.4° | 0.0° |
| C14 | C09 | C08 | H08 | 179.8° | 180.0° |
| C09 | C14 | C15 | H15 | 179.6° | 179.9° |
| N10 | C11 | C12 | H11 | 180.0° | 179.9° |
| N10 | C11 | C12 | N13 | 0.6° | 0.0° |
| N10 | C11 | C12 | H12 | 179.4° | 180.0° |
| C11 | C12 | N13 | H12 | 180.0° | 180.0° |
| C11 | C12 | N13 | C14 | 1.5° | 0.0° |
| C12 | N13 | C14 | C15 | 179.1° | 179.9° |
| N13 | C12 | C11 | H11 | 179.4° | 179.9° |
| N13 | C14 | C15 | C16 | 179.8° | 180.0° |
| C14 | N13 | C12 | H12 | 178.5° | 180.0° |
| N13 | C14 | C15 | H15 | 0.2° | 0.1° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C15 | C16 | C04 | H04 | 29.6° | 31.1° |
| H011 | C01 | N02 | H02 | 78.0° | 59.1° |
| H011 | C01 | C06 | H06 | 55.5° | 49.7° |
| H012 | C01 | N02 | H02 | 40.6° | 61.2° |
| H012 | C01 | C06 | H06 | 63.1° | 70.6° |
| H02 | N02 | C03 | H031 | 37.5° | 61.2° |
| H02 | N02 | C03 | H032 | 80.7° | 59.1° |
| H06 | C06 | C05 | H051 | 71.6° | 79.6° |
| H06 | C06 | C05 | H052 | 47.4° | 45.5° |
| H031 | C03 | C04 | H04 | 57.5° | 70.5° |
| H032 | C03 | C04 | H04 | 60.7° | 49.8° |
| H04 | C04 | C05 | H051 | 67.0° | 79.6° |
| H04 | C04 | C05 | H052 | 52.0° | 45.5° |
| H11 | C11 | C12 | H12 | 0.6° | 0.1° |
