ERV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C08 | doub | 1.22Å | 1.23Å | |
| C08 | N04 | sing | 1.35Å | 1.35Å | |
| C08 | C05 | sing | 1.47Å | 1.47Å | |
| C06 | C05 | sing | 1.41Å | 1.41Å | Aromatic |
| C06 | N03 | doub | 1.31Å | 1.33Å | Aromatic |
| C05 | C04 | doub | 1.41Å | 1.40Å | Aromatic |
| N03 | N02 | sing | 1.40Å | 1.35Å | Aromatic |
| C04 | N02 | sing | 1.37Å | 1.38Å | Aromatic |
| C04 | N01 | sing | 1.33Å | 1.35Å | Aromatic |
| N02 | C01 | sing | 1.36Å | 1.36Å | Aromatic |
| N01 | C03 | doub | 1.32Å | 1.31Å | Aromatic |
| C01 | C02 | doub | 1.36Å | 1.36Å | Aromatic |
| C03 | C02 | sing | 1.40Å | 1.42Å | Aromatic |
| C02 | C07 | sing | 1.51Å | 1.50Å | |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C03 | H2 | sing | 1.08Å | 1.08Å | |
| C06 | H3 | sing | 1.08Å | 1.08Å | |
| C07 | H4 | sing | 1.09Å | 1.10Å | |
| C07 | H5 | sing | 1.09Å | 1.10Å | |
| C07 | H6 | sing | 1.09Å | 1.10Å | |
| N04 | H7 | sing | 0.97Å | 1.00Å | |
| N04 | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C08 | N04 | 121.5° | 120.0° |
| O01 | C08 | C05 | 122.1° | 120.0° |
| N04 | C08 | C05 | 116.3° | 120.0° |
| C08 | N04 | H7 | 120.0° | 120.0° |
| C08 | N04 | H8 | 120.0° | 120.0° |
| C08 | C05 | C06 | 128.9° | 126.5° |
| C08 | C05 | C04 | 127.0° | 126.6° |
| C05 | C06 | N03 | 113.4° | 108.7° |
| C06 | C05 | C04 | 104.1° | 106.9° |
| C05 | C06 | H3 | 123.3° | 125.7° |
| C06 | N03 | N02 | 104.2° | 109.5° |
| N03 | C06 | H3 | 123.3° | 125.6° |
| C05 | C04 | N02 | 105.3° | 106.7° |
| C05 | C04 | N01 | 133.9° | 132.5° |
| N03 | N02 | C04 | 113.0° | 108.1° |
| N03 | N02 | C01 | 124.9° | 132.2° |
| N02 | C04 | N01 | 120.8° | 120.8° |
| C04 | N02 | C01 | 122.1° | 119.7° |
| C04 | N01 | C03 | 116.8° | 120.9° |
| N02 | C01 | C02 | 118.3° | 119.2° |
| N02 | C01 | H1 | 120.8° | 120.4° |
| N01 | C03 | C02 | 125.2° | 120.1° |
| N01 | C03 | H2 | 117.4° | 119.9° |
| C01 | C02 | C03 | 116.8° | 119.4° |
| C01 | C02 | C07 | 122.6° | 120.3° |
| C02 | C01 | H1 | 120.9° | 120.5° |
| C03 | C02 | C07 | 120.6° | 120.3° |
| C02 | C03 | H2 | 117.4° | 120.0° |
| C02 | C07 | H4 | 109.5° | 109.5° |
| C02 | C07 | H5 | 109.5° | 109.5° |
| C02 | C07 | H6 | 109.5° | 109.5° |
| H4 | C07 | H5 | 109.5° | 109.4° |
| H4 | C07 | H6 | 109.4° | 109.4° |
| H5 | C07 | H6 | 109.5° | 109.5° |
| H7 | N04 | H8 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C08 | N04 | C05 | 179.9° | 180.0° |
| O01 | C08 | C05 | C06 | 8.0° | 178.8° |
| O01 | C08 | C05 | C04 | 172.0° | 0.0° |
| O01 | C08 | N04 | H7 | 0.0° | 180.0° |
| O01 | C08 | N04 | H8 | 180.0° | 0.1° |
| N04 | C08 | C05 | C06 | 172.1° | 1.2° |
| N04 | C08 | C05 | C04 | 7.9° | 180.0° |
| C08 | N04 | H7 | H8 | 180.0° | 179.9° |
| C08 | C05 | C06 | C04 | 180.0° | 179.0° |
| C08 | C05 | C06 | N03 | 180.0° | 180.0° |
| C08 | C05 | C04 | N02 | 180.0° | 180.0° |
| C08 | C05 | C04 | N01 | 0.0° | 0.7° |
| C08 | C05 | C06 | H3 | 0.0° | 1.0° |
| C05 | C08 | N04 | H7 | 179.9° | 0.0° |
| C05 | C08 | N04 | H8 | 0.1° | 179.9° |
| C05 | C06 | N03 | H3 | 180.0° | 179.0° |
| C05 | C06 | N03 | N02 | 0.0° | 0.6° |
| C06 | C05 | C04 | N02 | 0.0° | 1.0° |
| C06 | C05 | C04 | N01 | 180.0° | 179.7° |
| N03 | C06 | C05 | C04 | 0.0° | 1.0° |
| C06 | N03 | N02 | C04 | 0.0° | 0.0° |
| C06 | N03 | N02 | C01 | 180.0° | 179.3° |
| C05 | C04 | N02 | N03 | 0.0° | 0.6° |
| C05 | C04 | N02 | N01 | 180.0° | 179.4° |
| C05 | C04 | N02 | C01 | 180.0° | 180.0° |
| C05 | C04 | N01 | C03 | 179.9° | 179.5° |
| C04 | C05 | C06 | H3 | 180.0° | 180.0° |
| N03 | N02 | C04 | C01 | 180.0° | 179.4° |
| N03 | N02 | C04 | N01 | 180.0° | 180.0° |
| N03 | N02 | C01 | C02 | 180.0° | 179.8° |
| N03 | N02 | C01 | H1 | 0.0° | 0.4° |
| N02 | N03 | C06 | H3 | 179.9° | 179.6° |
| N02 | C04 | N01 | C03 | 0.0° | 0.3° |
| C04 | N02 | C01 | C02 | 0.0° | 0.6° |
| C04 | N02 | C01 | H1 | 180.0° | 179.7° |
| N01 | C04 | N02 | C01 | 0.0° | 0.6° |
| C04 | N01 | C03 | C02 | 0.1° | 0.0° |
| C04 | N01 | C03 | H2 | 179.9° | 180.0° |
| N02 | C01 | C02 | H1 | 180.0° | 179.8° |
| N02 | C01 | C02 | C03 | 0.0° | 0.3° |
| N02 | C01 | C02 | C07 | 179.9° | 179.8° |
| N01 | C03 | C02 | C01 | 0.1° | 0.0° |
| N01 | C03 | C02 | H2 | 180.0° | 180.0° |
| N01 | C03 | C02 | C07 | 180.0° | 179.9° |
| C01 | C02 | C03 | C07 | 179.9° | 179.9° |
| C01 | C02 | C03 | H2 | 179.9° | 180.0° |
| C01 | C02 | C07 | H4 | 90.0° | 90.0° |
| C01 | C02 | C07 | H5 | 150.0° | 150.0° |
| C01 | C02 | C07 | H6 | 29.9° | 30.0° |
| C03 | C02 | C01 | H1 | 180.0° | 179.9° |
| C03 | C02 | C07 | H4 | 90.1° | 90.1° |
| C03 | C02 | C07 | H5 | 29.9° | 29.9° |
| C03 | C02 | C07 | H6 | 150.0° | 150.0° |
| C07 | C02 | C01 | H1 | 0.1° | 0.0° |
| C07 | C02 | C03 | H2 | 0.0° | 0.1° |
| C02 | C07 | H4 | H5 | 120.0° | 120.1° |
| C02 | C07 | H4 | H6 | 120.0° | 120.0° |
| C02 | C07 | H5 | H6 | 120.0° | 120.1° |
| H4 | C07 | H5 | H6 | 119.9° | 119.9° |
