SJN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.54Å | |
| N12 | C11 | sing | 1.34Å | 1.46Å | |
| N12 | C04 | sing | 1.38Å | 1.48Å | |
| N03 | C02 | doub | 1.32Å | 1.35Å | Aromatic |
| N03 | C04 | sing | 1.33Å | 1.36Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.46Å | |
| C02 | C07 | sing | 1.39Å | 1.40Å | Aromatic |
| C04 | C05 | doub | 1.41Å | 1.42Å | Aromatic |
| O14 | C13 | doub | 1.22Å | 1.25Å | |
| C07 | C06 | doub | 1.38Å | 1.46Å | Aromatic |
| C10 | C13 | sing | 1.47Å | 1.49Å | |
| C10 | C08 | sing | 1.47Å | 1.50Å | |
| C05 | C06 | sing | 1.40Å | 1.42Å | Aromatic |
| C05 | C08 | sing | 1.47Å | 1.57Å | |
| C13 | O15 | sing | 1.35Å | 1.24Å | |
| C08 | O09 | doub | 1.22Å | 1.24Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C06 | H5 | sing | 1.08Å | 1.08Å | |
| C07 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| O15 | H8 | sing | 0.97Å | 0.95Å | |
| N12 | H1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | N03 | 119.6° | 119.2° |
| C01 | C02 | C07 | 122.4° | 119.2° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C02 | C01 | H4 | 109.5° | 109.5° |
| C11 | N12 | C04 | 123.7° | 123.0° |
| N12 | C11 | C10 | 118.9° | 122.3° |
| N12 | C11 | H7 | 120.6° | 118.9° |
| C11 | N12 | H1 | 118.1° | 118.5° |
| N12 | C04 | N03 | 117.6° | 120.4° |
| N12 | C04 | C05 | 118.1° | 120.0° |
| C04 | N12 | H1 | 118.2° | 118.5° |
| C02 | N03 | C04 | 123.0° | 121.8° |
| N03 | C02 | C07 | 118.0° | 121.6° |
| N03 | C04 | C05 | 124.3° | 119.6° |
| C11 | C10 | C13 | 114.8° | 120.6° |
| C11 | C10 | C08 | 121.3° | 118.8° |
| C10 | C11 | H7 | 120.6° | 118.8° |
| C02 | C07 | C06 | 119.8° | 119.3° |
| C02 | C07 | H6 | 120.1° | 120.3° |
| C04 | C05 | C06 | 112.9° | 119.7° |
| C04 | C05 | C08 | 121.4° | 118.9° |
| O14 | C13 | C10 | 122.9° | 120.0° |
| O14 | C13 | O15 | 120.8° | 120.0° |
| C07 | C06 | C05 | 121.8° | 118.0° |
| C07 | C06 | H5 | 119.1° | 121.0° |
| C06 | C07 | H6 | 120.1° | 120.3° |
| C13 | C10 | C08 | 123.6° | 120.6° |
| C10 | C13 | O15 | 115.4° | 120.0° |
| C10 | C08 | C05 | 116.5° | 117.1° |
| C10 | C08 | O09 | 120.9° | 121.5° |
| C06 | C05 | C08 | 125.5° | 121.4° |
| C05 | C06 | H5 | 119.1° | 121.0° |
| C05 | C08 | O09 | 122.6° | 121.4° |
| C13 | O15 | H8 | 109.5° | 117.0° |
| H2 | C01 | H3 | 109.5° | 109.4° |
| H2 | C01 | H4 | 109.5° | 109.5° |
| H3 | C01 | H4 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | N03 | C07 | 177.2° | 179.6° |
| C01 | C02 | N03 | C04 | 178.1° | 179.7° |
| C01 | C02 | C07 | C06 | 177.0° | 179.9° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H4 | 120.0° | 120.1° |
| C02 | C01 | H3 | H4 | 120.0° | 120.0° |
| C01 | C02 | C07 | H6 | 3.0° | 0.3° |
| C11 | N12 | C04 | H1 | 180.0° | 180.0° |
| C11 | N12 | C04 | N03 | 178.4° | 180.0° |
| N12 | C11 | C10 | H7 | 180.0° | 180.0° |
| C11 | N12 | C04 | C05 | 1.9° | 0.3° |
| N12 | C11 | C10 | C13 | 174.5° | 180.0° |
| N12 | C11 | C10 | C08 | 0.2° | 0.3° |
| N12 | C04 | N03 | C02 | 178.9° | 179.6° |
| N12 | C04 | N03 | C05 | 179.7° | 179.8° |
| C04 | N12 | C11 | C10 | 2.1° | 0.0° |
| N12 | C04 | C05 | C06 | 176.4° | 180.0° |
| N12 | C04 | C05 | C08 | 0.5° | 0.2° |
| C04 | N12 | C11 | H7 | 178.0° | 180.0° |
| C02 | N03 | C04 | C05 | 0.8° | 0.6° |
| N03 | C02 | C07 | C06 | 0.2° | 0.3° |
| N03 | C02 | C01 | H2 | 0.0° | 89.6° |
| N03 | C02 | C01 | H3 | 120.0° | 30.4° |
| N03 | C02 | C01 | H4 | 120.0° | 150.3° |
| N03 | C02 | C07 | H6 | 179.9° | 179.9° |
| C04 | N03 | C02 | C07 | 0.9° | 0.6° |
| N03 | C04 | C05 | C06 | 3.3° | 0.3° |
| N03 | C04 | C05 | C08 | 179.2° | 179.9° |
| N03 | C04 | N12 | H1 | 1.6° | 0.0° |
| C11 | C10 | C13 | O14 | 20.0° | 0.3° |
| C11 | C10 | C13 | C08 | 174.1° | 179.7° |
| C11 | C10 | C08 | C05 | 2.4° | 0.3° |
| C11 | C10 | C13 | O15 | 149.4° | 179.8° |
| C11 | C10 | C08 | O09 | 179.9° | 179.8° |
| C10 | C11 | N12 | H1 | 177.9° | 180.0° |
| C02 | C07 | C06 | H6 | 180.0° | 179.8° |
| C02 | C07 | C06 | C05 | 3.0° | 0.0° |
| C07 | C02 | C01 | H2 | 177.1° | 90.0° |
| C07 | C02 | C01 | H3 | 62.9° | 150.0° |
| C07 | C02 | C01 | H4 | 57.1° | 30.1° |
| C02 | C07 | C06 | H5 | 177.0° | 180.0° |
| C04 | C05 | C06 | C07 | 4.3° | 0.0° |
| C04 | C05 | C08 | C10 | 2.6° | 0.1° |
| C04 | C05 | C06 | C08 | 175.6° | 179.8° |
| C04 | C05 | C08 | O09 | 179.8° | 180.0° |
| C04 | C05 | C06 | H5 | 175.7° | 180.0° |
| C05 | C04 | N12 | H1 | 178.1° | 179.7° |
| O14 | C13 | C10 | O15 | 169.4° | 179.9° |
| O14 | C13 | C10 | C08 | 165.9° | 180.0° |
| O14 | C13 | O15 | H8 | 0.0° | 0.1° |
| C07 | C06 | C05 | H5 | 180.0° | 180.0° |
| C07 | C06 | C05 | C08 | 179.9° | 179.8° |
| C13 | C10 | C08 | C05 | 176.2° | 180.0° |
| C13 | C10 | C08 | O09 | 6.1° | 0.0° |
| C13 | C10 | C11 | H7 | 5.5° | 0.0° |
| C10 | C13 | O15 | H8 | 169.6° | 180.0° |
| C10 | C08 | C05 | C06 | 177.9° | 179.7° |
| C10 | C08 | C05 | O09 | 177.7° | 179.9° |
| C08 | C10 | C13 | O15 | 24.7° | 0.0° |
| C08 | C10 | C11 | H7 | 179.7° | 179.8° |
| C06 | C05 | C08 | O09 | 4.5° | 0.2° |
| C05 | C06 | C07 | H6 | 177.0° | 179.8° |
| C08 | C05 | C06 | H5 | 0.1° | 0.3° |
| H2 | C01 | H3 | H4 | 120.0° | 120.0° |
| H5 | C06 | C07 | H6 | 3.0° | 0.2° |
| H7 | C11 | N12 | H1 | 2.0° | 0.0° |
