NEO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C1 | sing | 1.35Å | 1.36Å | Aromatic |
| N2 | C3 | sing | 1.36Å | 1.36Å | Aromatic |
| N2 | HN2 | sing | 0.97Å | 1.02Å | |
| C1 | C10 | sing | 1.47Å | 1.41Å | Aromatic |
| C1 | O11 | doub | 1.22Å | 1.38Å | |
| C10 | N9 | sing | 1.32Å | 1.37Å | Aromatic |
| C10 | C5 | doub | 1.41Å | 1.42Å | Aromatic |
| N9 | C8 | doub | 1.32Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.43Å | Aromatic |
| C8 | C16 | sing | 1.51Å | 1.55Å | |
| C7 | N6 | doub | 1.32Å | 1.36Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| N6 | C5 | sing | 1.33Å | 1.35Å | Aromatic |
| C5 | N4 | sing | 1.35Å | 1.33Å | Aromatic |
| N4 | C3 | doub | 1.31Å | 1.33Å | Aromatic |
| C3 | N13 | sing | 1.37Å | 1.33Å | |
| N13 | H131 | sing | 0.97Å | 1.02Å | |
| N13 | H132 | sing | 0.97Å | 1.02Å | |
| C16 | O21 | sing | 1.43Å | 1.42Å | |
| C16 | C26 | sing | 1.53Å | 1.54Å | |
| C16 | H16 | sing | 1.09Å | 1.12Å | |
| O21 | H21 | sing | 0.97Å | 0.95Å | |
| C26 | O22 | sing | 1.43Å | 1.45Å | |
| C26 | C28 | sing | 1.53Å | 1.58Å | |
| C26 | H26 | sing | 1.09Å | 1.11Å | |
| O22 | H22 | sing | 0.97Å | 0.95Å | |
| C28 | O24 | sing | 1.43Å | 1.45Å | |
| C28 | H281 | sing | 1.09Å | 1.11Å | |
| C28 | H282 | sing | 1.09Å | 1.11Å | |
| O24 | H24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N2 | C3 | 121.5° | 120.5° |
| C1 | N2 | HN2 | 119.3° | 119.8° |
| N2 | C1 | C10 | 120.4° | 117.5° |
| N2 | C1 | O11 | 117.8° | 121.3° |
| C3 | N2 | HN2 | 119.2° | 119.7° |
| N2 | C3 | N4 | 119.5° | 123.0° |
| N2 | C3 | N13 | 121.8° | 118.5° |
| C10 | C1 | O11 | 121.2° | 121.2° |
| C1 | C10 | N9 | 126.1° | 121.8° |
| C1 | C10 | C5 | 114.9° | 118.0° |
| N9 | C10 | C5 | 119.0° | 120.2° |
| C10 | N9 | C8 | 121.1° | 119.6° |
| C10 | C5 | N6 | 120.5° | 119.3° |
| C10 | C5 | N4 | 122.2° | 119.2° |
| N9 | C8 | C7 | 118.1° | 120.5° |
| N9 | C8 | C16 | 118.6° | 119.8° |
| C7 | C8 | C16 | 123.3° | 119.7° |
| C8 | C7 | N6 | 120.5° | 120.7° |
| C8 | C7 | H7 | 122.3° | 119.7° |
| C8 | C16 | O21 | 111.0° | 109.5° |
| C8 | C16 | C26 | 118.6° | 109.5° |
| C8 | C16 | H16 | 100.9° | 109.5° |
| N6 | C7 | H7 | 117.2° | 119.7° |
| C7 | N6 | C5 | 120.7° | 119.7° |
| N6 | C5 | N4 | 117.3° | 121.4° |
| C5 | N4 | C3 | 121.5° | 121.8° |
| N4 | C3 | N13 | 116.5° | 118.5° |
| C3 | N13 | H131 | 121.8° | 119.9° |
| C3 | N13 | H132 | 107.8° | 120.1° |
| H131 | N13 | H132 | 107.8° | 120.0° |
| O21 | C16 | C26 | 106.9° | 109.4° |
| O21 | C16 | H16 | 114.0° | 109.5° |
| C16 | O21 | H21 | 111.0° | 106.9° |
| C26 | C16 | H16 | 105.6° | 109.5° |
| C16 | C26 | O22 | 110.1° | 109.5° |
| C16 | C26 | C28 | 114.0° | 109.5° |
| C16 | C26 | H26 | 105.8° | 109.4° |
| O22 | C26 | C28 | 109.4° | 109.4° |
| O22 | C26 | H26 | 110.8° | 109.5° |
| C26 | O22 | H22 | 110.1° | 106.7° |
| C28 | C26 | H26 | 106.6° | 109.5° |
| C26 | C28 | O24 | 113.7° | 109.6° |
| C26 | C28 | H281 | 110.7° | 109.5° |
| C26 | C28 | H282 | 110.7° | 109.5° |
| O24 | C28 | H281 | 110.6° | 109.4° |
| O24 | C28 | H282 | 110.6° | 109.4° |
| C28 | O24 | H24 | 113.7° | 106.8° |
| H281 | C28 | H282 | 99.6° | 109.5° |
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 | 171.4° | 179.9° |
| N2 | C1 | C10 | N9 | 178.6° | 179.9° |
| N2 | C1 | C10 | C5 | 1.7° | 0.2° |
| C1 | N2 | C3 | N4 | 0.0° | 0.6° |
| C1 | N2 | C3 | N13 | 162.7° | 179.8° |
| C3 | N2 | C1 | C10 | 1.1° | 0.5° |
| C3 | N2 | C1 | O11 | 170.6° | 179.6° |
| N2 | C3 | N4 | C5 | 0.5° | 0.3° |
| N2 | C3 | N4 | N13 | 163.6° | 179.7° |
| N2 | C3 | N13 | H131 | 180.0° | 179.7° |
| N2 | C3 | N13 | H132 | 54.7° | 0.6° |
| HN2 | N2 | C1 | C10 | 178.9° | 180.0° |
| HN2 | N2 | C1 | O11 | 9.4° | 0.1° |
| HN2 | N2 | C3 | N4 | 180.0° | 179.9° |
| HN2 | N2 | C3 | N13 | 17.3° | 0.2° |
| C1 | C10 | N9 | C5 | 179.7° | 179.9° |
| C1 | C10 | N9 | C8 | 177.8° | 179.9° |
| C1 | C10 | C5 | N6 | 177.8° | 180.0° |
| C1 | C10 | C5 | N4 | 1.2° | 0.1° |
| O11 | C1 | C10 | N9 | 10.0° | 0.0° |
| O11 | C1 | C10 | C5 | 169.7° | 180.0° |
| C10 | N9 | C8 | C7 | 0.3° | 0.1° |
| C10 | N9 | C8 | C16 | 179.3° | 180.0° |
| N9 | C10 | C5 | N6 | 1.9° | 0.1° |
| N9 | C10 | C5 | N4 | 179.1° | 179.9° |
| C5 | C10 | N9 | C8 | 1.9° | 0.1° |
| C10 | C5 | N6 | C7 | 0.3° | 0.0° |
| C10 | C5 | N6 | N4 | 179.1° | 179.9° |
| C10 | C5 | N4 | C3 | 0.2° | 0.0° |
| N9 | C8 | C7 | C16 | 179.6° | 179.9° |
| N9 | C8 | C7 | N6 | 1.3° | 0.1° |
| N9 | C8 | C7 | H7 | 178.8° | 180.0° |
| N9 | C8 | C16 | O21 | 8.4° | 180.0° |
| N9 | C8 | C16 | C26 | 115.9° | 60.1° |
| N9 | C8 | C16 | H16 | 129.6° | 59.9° |
| C8 | C7 | N6 | H7 | 179.9° | 180.0° |
| C8 | C7 | N6 | C5 | 1.3° | 0.0° |
| C7 | C8 | C16 | O21 | 172.0° | 0.1° |
| C7 | C8 | C16 | C26 | 63.7° | 120.0° |
| C7 | C8 | C16 | H16 | 50.9° | 119.9° |
| C16 | C8 | C7 | N6 | 179.1° | 179.9° |
| C16 | C8 | C7 | H7 | 0.8° | 0.1° |
| C8 | C16 | O21 | C26 | 130.7° | 120.0° |
| C8 | C16 | O21 | H16 | 113.1° | 120.0° |
| C8 | C16 | C26 | H16 | 112.0° | 120.0° |
| C8 | C16 | O21 | H21 | 180.0° | 59.9° |
| C8 | C16 | C26 | O22 | 120.9° | 60.0° |
| C8 | C16 | C26 | C28 | 115.8° | 180.0° |
| C8 | C16 | C26 | H26 | 1.1° | 60.0° |
| C7 | N6 | C5 | N4 | 179.4° | 180.0° |
| H7 | C7 | N6 | C5 | 178.8° | 180.0° |
| N6 | C5 | N4 | C3 | 178.9° | 180.0° |
| C5 | N4 | C3 | N13 | 164.1° | 180.0° |
| N4 | C3 | N13 | H131 | 16.9° | 0.0° |
| N4 | C3 | N13 | H132 | 142.1° | 179.8° |
| C3 | N13 | H131 | H132 | 125.2° | 179.8° |
| O21 | C16 | C26 | H16 | 121.7° | 120.0° |
| O21 | C16 | C26 | O22 | 5.4° | 60.0° |
| O21 | C16 | C26 | C28 | 117.9° | 60.0° |
| O21 | C16 | C26 | H26 | 125.2° | 180.0° |
| C26 | C16 | O21 | H21 | 49.4° | 60.0° |
| C16 | C26 | O22 | C28 | 126.0° | 120.1° |
| C16 | C26 | O22 | H26 | 116.7° | 120.0° |
| C16 | C26 | C28 | H26 | 116.4° | 120.0° |
| C16 | C26 | O22 | H22 | 180.0° | 60.0° |
| C16 | C26 | C28 | O24 | 36.9° | 179.9° |
| C16 | C26 | C28 | H281 | 88.3° | 60.0° |
| C16 | C26 | C28 | H282 | 162.2° | 60.0° |
| H16 | C16 | O21 | H21 | 66.9° | 179.9° |
| H16 | C16 | C26 | O22 | 127.1° | 180.0° |
| H16 | C16 | C26 | C28 | 3.7° | 60.0° |
| H16 | C16 | C26 | H26 | 113.1° | 60.0° |
| O22 | C26 | C28 | H26 | 119.8° | 119.9° |
| O22 | C26 | C28 | O24 | 160.7° | 60.0° |
| O22 | C26 | C28 | H281 | 35.5° | 179.9° |
| O22 | C26 | C28 | H282 | 74.1° | 60.0° |
| C28 | C26 | O22 | H22 | 54.0° | 60.0° |
| C26 | C28 | O24 | H281 | 125.3° | 120.0° |
| C26 | C28 | O24 | H282 | 125.3° | 120.1° |
| C26 | C28 | H281 | H282 | 116.6° | 120.1° |
| C26 | C28 | O24 | H24 | 180.0° | 180.0° |
| H26 | C26 | O22 | H22 | 63.3° | 180.0° |
| H26 | C26 | C28 | O24 | 79.4° | 59.9° |
| H26 | C26 | C28 | H281 | 155.3° | 60.0° |
| H26 | C26 | C28 | H282 | 45.8° | 180.0° |
| O24 | C28 | H281 | H282 | 116.5° | 119.9° |
| H281 | C28 | O24 | H24 | 54.7° | 60.0° |
| H282 | C28 | O24 | H24 | 54.8° | 59.9° |
