UIS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C08 | C07 | doub | 1.38Å | 1.38Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | C01 | sing | 1.53Å | 1.53Å | |
| C02 | N03 | sing | 1.46Å | 1.46Å | |
| C07 | C06 | sing | 1.39Å | 1.39Å | Aromatic |
| C09 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C06 | N03 | sing | 1.40Å | 1.47Å | |
| C06 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| N03 | C04 | sing | 1.46Å | 1.45Å | |
| C10 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | N11 | sing | 1.40Å | 1.47Å | |
| C04 | C05 | sing | 1.53Å | 1.53Å | |
| N11 | C12 | sing | 1.35Å | 1.46Å | |
| C12 | O13 | doub | 1.21Å | 1.19Å | |
| C12 | C14 | sing | 1.51Å | 1.53Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C02 | H5 | sing | 1.09Å | 1.10Å | |
| C02 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| C05 | H9 | sing | 1.09Å | 1.10Å | |
| C05 | H10 | sing | 1.09Å | 1.10Å | |
| C05 | H11 | sing | 1.09Å | 1.10Å | |
| C07 | H12 | sing | 1.08Å | 1.08Å | |
| C08 | H13 | sing | 1.08Å | 1.08Å | |
| C09 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| N11 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C08 | C09 | 119.8° | 120.1° |
| C08 | C07 | C06 | 119.8° | 120.1° |
| C08 | C07 | H12 | 120.1° | 119.9° |
| C07 | C08 | H13 | 120.1° | 119.9° |
| C08 | C09 | C10 | 121.6° | 120.1° |
| C09 | C08 | H13 | 120.1° | 119.9° |
| C08 | C09 | H14 | 119.2° | 119.9° |
| C01 | C02 | N03 | 113.2° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.4° |
| C02 | C01 | H4 | 109.5° | 109.5° |
| C01 | C02 | H5 | 108.5° | 109.4° |
| C01 | C02 | H6 | 108.5° | 109.5° |
| C02 | N03 | C06 | 119.4° | 120.0° |
| C02 | N03 | C04 | 120.4° | 120.0° |
| N03 | C02 | H5 | 108.5° | 109.5° |
| N03 | C02 | H6 | 108.5° | 109.5° |
| C07 | C06 | N03 | 117.1° | 120.0° |
| C07 | C06 | C15 | 120.2° | 119.9° |
| C06 | C07 | H12 | 120.1° | 120.0° |
| C09 | C10 | C15 | 118.8° | 119.9° |
| C09 | C10 | N11 | 115.2° | 120.0° |
| C10 | C09 | H14 | 119.2° | 120.0° |
| N03 | C06 | C15 | 122.7° | 120.1° |
| C06 | N03 | C04 | 120.2° | 120.0° |
| C06 | C15 | C10 | 119.7° | 119.9° |
| C06 | C15 | H1 | 120.1° | 120.1° |
| N03 | C04 | C05 | 111.6° | 109.5° |
| N03 | C04 | H7 | 109.0° | 109.5° |
| N03 | C04 | H8 | 108.9° | 109.4° |
| C15 | C10 | N11 | 126.0° | 120.0° |
| C10 | C15 | H1 | 120.2° | 120.0° |
| C10 | N11 | C12 | 125.7° | 120.0° |
| C10 | N11 | H18 | 117.2° | 120.0° |
| C05 | C04 | H7 | 108.9° | 109.5° |
| C05 | C04 | H8 | 108.9° | 109.5° |
| C04 | C05 | H9 | 109.5° | 109.5° |
| C04 | C05 | H10 | 109.5° | 109.4° |
| C04 | C05 | H11 | 109.5° | 109.5° |
| N11 | C12 | O13 | 121.3° | 120.0° |
| N11 | C12 | C14 | 118.6° | 120.0° |
| C12 | N11 | H18 | 117.2° | 120.0° |
| O13 | C12 | C14 | 120.1° | 120.0° |
| C12 | C14 | H15 | 109.5° | 109.5° |
| C12 | C14 | H16 | 109.5° | 109.5° |
| C12 | C14 | H17 | 109.4° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H4 | 109.5° | 109.5° |
| H3 | C01 | H4 | 109.5° | 109.5° |
| H5 | C02 | H6 | 109.4° | 109.5° |
| H7 | C04 | H8 | 109.5° | 109.5° |
| H9 | C05 | H10 | 109.5° | 109.4° |
| H9 | C05 | H11 | 109.5° | 109.5° |
| H10 | C05 | H11 | 109.5° | 109.5° |
| H15 | C14 | H16 | 109.4° | 109.4° |
| H15 | C14 | H17 | 109.5° | 109.4° |
| H16 | C14 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C08 | C09 | H13 | 180.0° | 179.6° |
| C08 | C07 | C06 | H12 | 180.0° | 179.9° |
| C07 | C08 | C09 | C10 | 0.8° | 0.7° |
| C08 | C07 | C06 | N03 | 179.0° | 179.9° |
| C08 | C07 | C06 | C15 | 0.6° | 0.1° |
| C07 | C08 | C09 | H14 | 179.2° | 180.0° |
| C09 | C08 | C07 | C06 | 1.0° | 0.4° |
| C08 | C09 | C10 | H14 | 180.0° | 179.3° |
| C08 | C09 | C10 | C15 | 0.2° | 0.7° |
| C08 | C09 | C10 | N11 | 179.9° | 179.7° |
| C09 | C08 | C07 | H12 | 179.0° | 179.7° |
| C01 | C02 | N03 | H5 | 120.6° | 120.0° |
| C01 | C02 | N03 | H6 | 120.6° | 120.0° |
| C01 | C02 | N03 | C06 | 88.9° | 90.0° |
| C01 | C02 | N03 | C04 | 93.0° | 90.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H4 | 120.0° | 120.0° |
| C02 | C01 | H3 | H4 | 120.0° | 120.0° |
| C01 | C02 | H5 | H6 | 118.3° | 120.0° |
| C02 | N03 | C06 | C07 | 12.2° | 0.0° |
| C02 | N03 | C06 | C04 | 178.0° | 180.0° |
| C02 | N03 | C06 | C15 | 167.4° | 180.0° |
| C02 | N03 | C04 | C05 | 99.6° | 90.0° |
| N03 | C02 | C01 | H2 | 180.0° | 60.0° |
| N03 | C02 | C01 | H3 | 60.0° | 60.0° |
| N03 | C02 | C01 | H4 | 60.0° | 180.0° |
| N03 | C02 | H5 | H6 | 118.3° | 120.0° |
| C02 | N03 | C04 | H7 | 20.7° | 30.0° |
| C02 | N03 | C04 | H8 | 140.1° | 150.0° |
| C07 | C06 | N03 | C15 | 179.6° | 180.0° |
| C07 | C06 | N03 | C04 | 169.8° | 180.0° |
| C07 | C06 | C15 | C10 | 0.1° | 0.0° |
| C07 | C06 | C15 | H1 | 179.9° | 180.0° |
| C06 | C07 | C08 | H13 | 179.0° | 180.0° |
| C09 | C10 | C15 | C06 | 0.3° | 0.3° |
| C09 | C10 | C15 | N11 | 179.9° | 179.6° |
| C09 | C10 | N11 | C12 | 167.9° | 35.4° |
| C09 | C10 | C15 | H1 | 179.7° | 179.8° |
| C10 | C09 | C08 | H13 | 179.2° | 179.7° |
| C09 | C10 | N11 | H18 | 12.1° | 144.7° |
| N03 | C06 | C15 | C10 | 179.7° | 180.0° |
| C06 | N03 | C04 | C05 | 82.4° | 90.0° |
| N03 | C06 | C15 | H1 | 0.3° | 0.0° |
| C06 | N03 | C02 | H5 | 150.5° | 30.0° |
| C06 | N03 | C02 | H6 | 31.6° | 150.0° |
| C06 | N03 | C04 | H7 | 157.2° | 150.0° |
| C06 | N03 | C04 | H8 | 37.9° | 30.0° |
| N03 | C06 | C07 | H12 | 1.0° | 0.0° |
| C15 | C06 | N03 | C04 | 10.6° | 0.0° |
| C06 | C15 | C10 | H1 | 180.0° | 179.9° |
| C06 | C15 | C10 | N11 | 179.6° | 180.0° |
| C15 | C06 | C07 | H12 | 179.4° | 180.0° |
| N03 | C04 | C05 | H7 | 120.3° | 120.0° |
| N03 | C04 | C05 | H8 | 120.3° | 120.0° |
| C04 | N03 | C02 | H5 | 27.5° | 150.0° |
| C04 | N03 | C02 | H6 | 146.4° | 30.0° |
| N03 | C04 | H7 | H8 | 119.0° | 119.9° |
| N03 | C04 | C05 | H9 | 180.0° | 60.0° |
| N03 | C04 | C05 | H10 | 60.0° | 60.0° |
| N03 | C04 | C05 | H11 | 60.0° | 180.0° |
| C15 | C10 | N11 | C12 | 12.2° | 144.9° |
| C15 | C10 | C09 | H14 | 179.8° | 180.0° |
| C15 | C10 | N11 | H18 | 167.8° | 35.0° |
| C10 | N11 | C12 | H18 | 180.0° | 179.9° |
| C10 | N11 | C12 | O13 | 0.4° | 4.7° |
| C10 | N11 | C12 | C14 | 179.7° | 175.3° |
| N11 | C10 | C15 | H1 | 0.4° | 0.1° |
| N11 | C10 | C09 | H14 | 0.1° | 0.4° |
| C05 | C04 | H7 | H8 | 119.0° | 120.0° |
| C04 | C05 | H9 | H10 | 120.0° | 119.9° |
| C04 | C05 | H9 | H11 | 120.0° | 120.0° |
| C04 | C05 | H10 | H11 | 120.0° | 120.0° |
| N11 | C12 | O13 | C14 | 179.9° | 180.0° |
| N11 | C12 | C14 | H15 | 179.9° | 90.0° |
| N11 | C12 | C14 | H16 | 60.2° | 30.0° |
| N11 | C12 | C14 | H17 | 59.8° | 150.1° |
| O13 | C12 | C14 | H15 | 0.0° | 90.0° |
| O13 | C12 | C14 | H16 | 120.0° | 150.0° |
| O13 | C12 | C14 | H17 | 120.0° | 29.9° |
| O13 | C12 | N11 | H18 | 179.5° | 175.4° |
| C12 | C14 | H15 | H16 | 120.0° | 120.0° |
| C12 | C14 | H15 | H17 | 120.0° | 120.0° |
| C12 | C14 | H16 | H17 | 120.0° | 120.1° |
| C14 | C12 | N11 | H18 | 0.3° | 4.6° |
| H2 | C01 | H3 | H4 | 120.0° | 120.0° |
| H2 | C01 | C02 | H5 | 59.4° | 60.0° |
| H2 | C01 | C02 | H6 | 59.4° | NaN° |
| H3 | C01 | C02 | H5 | 60.6° | 180.0° |
| H3 | C01 | C02 | H6 | 179.4° | 60.0° |
| H4 | C01 | C02 | H5 | 179.4° | 60.0° |
| H4 | C01 | C02 | H6 | 60.6° | 60.0° |
| H7 | C04 | C05 | H9 | 59.7° | 60.1° |
| H7 | C04 | C05 | H10 | 179.7° | 180.0° |
| H7 | C04 | C05 | H11 | 60.4° | 60.0° |
| H8 | C04 | C05 | H9 | 59.7° | 179.9° |
| H8 | C04 | C05 | H10 | 60.3° | 60.0° |
| H8 | C04 | C05 | H11 | 179.7° | 60.0° |
| H9 | C05 | H10 | H11 | 120.0° | 120.1° |
| H12 | C07 | C08 | H13 | 1.0° | 0.1° |
| H13 | C08 | C09 | H14 | 0.8° | 0.4° |
| H15 | C14 | H16 | H17 | 120.0° | 119.9° |
