NEU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C1 | sing | 1.35Å | 1.34Å | Aromatic |
| N2 | C3 | sing | 1.36Å | 1.42Å | Aromatic |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C1 | C10 | sing | 1.47Å | 1.41Å | Aromatic |
| C1 | O11 | doub | 1.22Å | 1.32Å | |
| C10 | N9 | sing | 1.33Å | 1.37Å | Aromatic |
| C10 | C5 | doub | 1.41Å | 1.44Å | Aromatic |
| N9 | C8 | doub | 1.32Å | 1.44Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.36Å | Aromatic |
| C8 | C16 | sing | 1.51Å | 1.42Å | |
| C7 | N6 | doub | 1.32Å | 1.38Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| N6 | C5 | sing | 1.33Å | 1.36Å | Aromatic |
| C5 | N4 | sing | 1.35Å | 1.33Å | Aromatic |
| N4 | C3 | doub | 1.31Å | 1.32Å | Aromatic |
| C3 | N13 | sing | 1.37Å | 1.29Å | |
| N13 | H131 | sing | 0.97Å | 1.00Å | |
| N13 | H132 | sing | 0.97Å | 1.00Å | |
| C16 | O21 | sing | 1.43Å | 1.57Å | |
| C16 | C26 | sing | 1.53Å | 1.55Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| O21 | H21 | sing | 0.97Å | 0.95Å | |
| C26 | O22 | sing | 1.43Å | 1.58Å | |
| C26 | C28 | sing | 1.53Å | 1.65Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| O22 | H22 | sing | 0.97Å | 0.95Å | |
| C28 | O24 | sing | 1.43Å | 1.47Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| O24 | H24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N2 | C3 | 118.3° | 120.4° |
| C1 | N2 | HN2 | 120.8° | 119.7° |
| N2 | C1 | C10 | 120.5° | 117.5° |
| N2 | C1 | O11 | 118.3° | 121.3° |
| C3 | N2 | HN2 | 120.8° | 119.8° |
| N2 | C3 | N4 | 123.9° | 123.1° |
| N2 | C3 | N13 | 114.8° | 118.4° |
| C10 | C1 | O11 | 121.1° | 121.2° |
| C1 | C10 | N9 | 120.2° | 121.8° |
| C1 | C10 | C5 | 115.9° | 118.0° |
| N9 | C10 | C5 | 123.7° | 120.1° |
| C10 | N9 | C8 | 114.2° | 119.7° |
| C10 | C5 | N6 | 118.7° | 119.4° |
| C10 | C5 | N4 | 123.0° | 119.1° |
| N9 | C8 | C7 | 121.8° | 120.5° |
| N9 | C8 | C16 | 119.4° | 119.8° |
| C7 | C8 | C16 | 118.5° | 119.7° |
| C8 | C7 | N6 | 121.3° | 120.7° |
| C8 | C7 | H7 | 119.3° | 119.6° |
| C8 | C16 | O21 | 116.1° | 109.5° |
| C8 | C16 | C26 | 119.2° | 109.4° |
| C8 | C16 | H16 | 94.0° | 109.5° |
| N6 | C7 | H7 | 119.3° | 119.6° |
| C7 | N6 | C5 | 119.2° | 119.6° |
| N6 | C5 | N4 | 118.2° | 121.5° |
| C5 | N4 | C3 | 117.8° | 121.8° |
| N4 | C3 | N13 | 121.2° | 118.5° |
| C3 | N13 | H131 | 124.8° | 119.9° |
| C3 | N13 | H132 | 110.4° | 120.1° |
| H131 | N13 | H132 | 124.8° | 120.0° |
| O21 | C16 | C26 | 91.6° | 109.4° |
| O21 | C16 | H16 | 120.7° | 109.5° |
| C16 | O21 | H21 | 109.5° | 106.8° |
| C26 | C16 | H16 | 117.6° | 109.5° |
| C16 | C26 | O22 | 108.8° | 109.4° |
| C16 | C26 | C28 | 117.5° | 109.5° |
| C16 | C26 | H26 | 101.5° | 109.5° |
| O22 | C26 | C28 | 97.1° | 109.4° |
| O22 | C26 | H26 | 120.6° | 109.5° |
| C26 | O22 | H22 | 109.5° | 106.8° |
| C28 | C26 | H26 | 112.4° | 109.5° |
| C26 | C28 | O24 | 101.3° | 109.5° |
| C26 | C28 | H281 | 114.0° | 109.5° |
| C26 | C28 | H282 | 112.3° | 109.5° |
| O24 | C28 | H281 | 114.0° | 109.5° |
| O24 | C28 | H282 | 112.3° | 109.5° |
| C28 | O24 | H24 | 109.5° | 106.8° |
| H281 | C28 | H282 | 103.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N2 | C3 | HN2 | 180.0° | 179.5° |
| N2 | C1 | C10 | O11 | 178.8° | 179.8° |
| N2 | C1 | C10 | N9 | 178.7° | 179.8° |
| N2 | C1 | C10 | C5 | 2.1° | 0.2° |
| C1 | N2 | C3 | N4 | 4.1° | 0.5° |
| C1 | N2 | C3 | N13 | 173.2° | 179.7° |
| C3 | N2 | C1 | C10 | 2.9° | 0.5° |
| C3 | N2 | C1 | O11 | 176.0° | 179.7° |
| N2 | C3 | N4 | C5 | 0.4° | 0.2° |
| N2 | C3 | N4 | N13 | 177.1° | 179.8° |
| N2 | C3 | N13 | H131 | 178.8° | 179.7° |
| N2 | C3 | N13 | H132 | 1.2° | 0.5° |
| HN2 | N2 | C1 | C10 | 177.1° | 180.0° |
| HN2 | N2 | C1 | O11 | 4.0° | 0.2° |
| HN2 | N2 | C3 | N4 | 175.9° | 179.9° |
| HN2 | N2 | C3 | N13 | 6.8° | 0.2° |
| C1 | C10 | N9 | C5 | 176.3° | 179.9° |
| C1 | C10 | N9 | C8 | 176.5° | 180.0° |
| C1 | C10 | C5 | N6 | 175.1° | 180.0° |
| C1 | C10 | C5 | N4 | 6.9° | 0.0° |
| O11 | C1 | C10 | N9 | 2.5° | 0.0° |
| O11 | C1 | C10 | C5 | 179.1° | 179.9° |
| C10 | N9 | C8 | C7 | 7.1° | 0.1° |
| C10 | N9 | C8 | C16 | 180.0° | 180.0° |
| N9 | C10 | C5 | N6 | 1.4° | 0.1° |
| N9 | C10 | C5 | N4 | 176.7° | 179.9° |
| C5 | C10 | N9 | C8 | 0.2° | 0.1° |
| C10 | C5 | N6 | C7 | 3.8° | 0.0° |
| C10 | C5 | N6 | N4 | 178.1° | 179.9° |
| C10 | C5 | N4 | C3 | 6.0° | 0.0° |
| N9 | C8 | C7 | C16 | 173.0° | 179.9° |
| N9 | C8 | C7 | N6 | 12.7° | 0.0° |
| N9 | C8 | C7 | H7 | 167.3° | 179.9° |
| N9 | C8 | C16 | O21 | 1.0° | 64.9° |
| N9 | C8 | C16 | C26 | 109.0° | 55.0° |
| N9 | C8 | C16 | H16 | 126.1° | 175.1° |
| C8 | C7 | N6 | H7 | 180.0° | 179.9° |
| C8 | C7 | N6 | C5 | 10.8° | 0.0° |
| C7 | C8 | C16 | O21 | 174.2° | 115.0° |
| C7 | C8 | C16 | C26 | 77.8° | 125.0° |
| C7 | C8 | C16 | H16 | 47.1° | 5.0° |
| C16 | C8 | C7 | N6 | 174.3° | 179.9° |
| C16 | C8 | C7 | H7 | 5.7° | 0.0° |
| C8 | C16 | O21 | C26 | 123.8° | 119.9° |
| C8 | C16 | O21 | H16 | 112.4° | 120.0° |
| C8 | C16 | C26 | H16 | 112.5° | 120.0° |
| C8 | C16 | O21 | H21 | 153.0° | 60.0° |
| C8 | C16 | C26 | O22 | 55.9° | 60.0° |
| C8 | C16 | C26 | C28 | 53.0° | 180.0° |
| C8 | C16 | C26 | H26 | 176.0° | 60.0° |
| C7 | N6 | C5 | N4 | 178.1° | 180.0° |
| H7 | C7 | N6 | C5 | 169.2° | 180.0° |
| N6 | C5 | N4 | C3 | 176.0° | 180.0° |
| C5 | N4 | C3 | N13 | 177.5° | 180.0° |
| N4 | C3 | N13 | H131 | 1.5° | 0.1° |
| N4 | C3 | N13 | H132 | 178.5° | 179.7° |
| C3 | N13 | H131 | H132 | 180.0° | 179.8° |
| O21 | C16 | C26 | H16 | 126.2° | 120.0° |
| O21 | C16 | C26 | O22 | 65.4° | 180.0° |
| O21 | C16 | C26 | C28 | 174.3° | 60.0° |
| O21 | C16 | C26 | H26 | 62.7° | 60.0° |
| C26 | C16 | O21 | H21 | 29.2° | 60.0° |
| C16 | C26 | O22 | C28 | 122.2° | 120.0° |
| C16 | C26 | O22 | H26 | 116.4° | 120.0° |
| C16 | C26 | C28 | H26 | 117.2° | 120.1° |
| C16 | C26 | O22 | H22 | 30.7° | 60.0° |
| C16 | C26 | C28 | O24 | 58.2° | 175.0° |
| C16 | C26 | C28 | H281 | 179.0° | 55.0° |
| C16 | C26 | C28 | H282 | 61.8° | 64.9° |
| H16 | C16 | O21 | H21 | 94.6° | 180.0° |
| H16 | C16 | C26 | O22 | 168.4° | 60.0° |
| H16 | C16 | C26 | C28 | 59.5° | 59.9° |
| H16 | C16 | C26 | H26 | 63.5° | 180.0° |
| O22 | C26 | C28 | H26 | 127.3° | 120.0° |
| O22 | C26 | C28 | O24 | 173.7° | 65.0° |
| O22 | C26 | C28 | H281 | 63.5° | 175.0° |
| O22 | C26 | C28 | H282 | 53.7° | 55.0° |
| C28 | C26 | O22 | H22 | 91.5° | 60.0° |
| C26 | C28 | O24 | H281 | 122.8° | 120.0° |
| C26 | C28 | O24 | H282 | 120.0° | 120.0° |
| C26 | C28 | H281 | H282 | 122.2° | 120.0° |
| C26 | C28 | O24 | H24 | 88.9° | 180.0° |
| H26 | C26 | O22 | H22 | 147.2° | 180.0° |
| H26 | C26 | C28 | O24 | 59.0° | 55.0° |
| H26 | C26 | C28 | H281 | 63.8° | 65.0° |
| H26 | C26 | C28 | H282 | 179.0° | 175.0° |
| O24 | C28 | H281 | H282 | 122.2° | 120.0° |
| H281 | C28 | O24 | H24 | 33.9° | 60.0° |
| H282 | C28 | O24 | H24 | 151.1° | 60.0° |
