NA3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C8 | doub | 1.38Å | 1.41Å | Aromatic |
| C7 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | BR1 | sing | 1.89Å | 1.92Å | |
| C9 | N2 | doub | 1.32Å | 1.33Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| N2 | C10 | sing | 1.32Å | 1.36Å | Aromatic |
| C10 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C6 | C5 | sing | 1.48Å | 1.49Å | |
| C5 | O4 | doub | 1.22Å | 1.24Å | |
| C5 | N1 | sing | 1.35Å | 1.33Å | |
| N1 | C3 | sing | 1.46Å | 1.46Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| C3 | C4 | sing | 1.51Å | 1.52Å | |
| C3 | H3 | sing | 1.09Å | 1.12Å | |
| C2 | C1 | sing | 1.51Å | 1.49Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| C2 | H22 | sing | 1.09Å | 1.11Å | |
| C4 | O3 | doub | 1.21Å | 1.25Å | |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C1 | O2 | sing | 1.34Å | 1.24Å | |
| C1 | O1 | doub | 1.21Å | 1.24Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | C6 | 118.2° | 118.3° |
| C8 | C7 | H7 | 120.8° | 120.8° |
| C7 | C8 | C9 | 119.7° | 119.3° |
| C7 | C8 | BR1 | 122.4° | 120.4° |
| C6 | C7 | H7 | 121.0° | 120.9° |
| C7 | C6 | C10 | 117.3° | 118.9° |
| C7 | C6 | C5 | 122.4° | 120.5° |
| C9 | C8 | BR1 | 117.9° | 120.3° |
| C8 | C9 | N2 | 122.9° | 121.0° |
| C8 | C9 | H9 | 120.8° | 119.5° |
| N2 | C9 | H9 | 116.3° | 119.5° |
| C9 | N2 | C10 | 117.9° | 121.9° |
| N2 | C10 | C6 | 124.1° | 120.6° |
| N2 | C10 | H10 | 116.6° | 119.7° |
| C6 | C10 | H10 | 119.3° | 119.7° |
| C10 | C6 | C5 | 120.2° | 120.5° |
| C6 | C5 | O4 | 123.7° | 120.0° |
| C6 | C5 | N1 | 112.3° | 120.0° |
| O4 | C5 | N1 | 123.9° | 120.0° |
| C5 | N1 | C3 | 124.5° | 120.0° |
| C5 | N1 | HN1 | 112.7° | 120.0° |
| C3 | N1 | HN1 | 122.8° | 120.0° |
| N1 | C3 | C2 | 111.8° | 109.4° |
| N1 | C3 | C4 | 129.5° | 109.5° |
| N1 | C3 | H3 | 89.2° | 109.4° |
| C2 | C3 | C4 | 111.0° | 109.5° |
| C2 | C3 | H3 | 121.5° | 109.4° |
| C3 | C2 | C1 | 112.6° | 109.5° |
| C3 | C2 | H21 | 111.1° | 109.5° |
| C3 | C2 | H22 | 111.1° | 109.5° |
| C4 | C3 | H3 | 90.6° | 109.5° |
| C3 | C4 | O3 | 118.9° | 120.0° |
| C3 | C4 | H4 | 130.1° | 120.0° |
| C1 | C2 | H21 | 111.1° | 109.4° |
| C1 | C2 | H22 | 111.1° | 109.5° |
| C2 | C1 | O2 | 117.2° | 120.0° |
| C2 | C1 | O1 | 117.5° | 120.0° |
| H21 | C2 | H22 | 99.2° | 109.5° |
| O3 | C4 | H4 | 111.0° | 120.0° |
| O2 | C1 | O1 | 125.2° | 120.0° |
| C1 | O2 | HO2 | 117.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | C6 | H7 | 180.0° | 179.5° |
| C7 | C8 | C9 | BR1 | 179.1° | 179.7° |
| C7 | C8 | C9 | N2 | 0.6° | 0.3° |
| C7 | C8 | C9 | H9 | 179.3° | 179.8° |
| C8 | C7 | C6 | C10 | 0.0° | 0.5° |
| C8 | C7 | C6 | C5 | 175.2° | 179.7° |
| C6 | C7 | C8 | C9 | 0.4° | 0.5° |
| C6 | C7 | C8 | BR1 | 178.7° | 179.8° |
| C7 | C6 | C10 | N2 | 0.1° | 0.3° |
| C7 | C6 | C10 | C5 | 175.3° | 179.7° |
| C7 | C6 | C10 | H10 | 179.8° | 179.8° |
| C7 | C6 | C5 | O4 | 4.1° | 0.3° |
| C7 | C6 | C5 | N1 | 174.0° | 179.7° |
| H7 | C7 | C8 | C9 | 179.6° | 180.0° |
| H7 | C7 | C8 | BR1 | 1.3° | 0.3° |
| H7 | C7 | C6 | C10 | 180.0° | 180.0° |
| H7 | C7 | C6 | C5 | 4.8° | 0.3° |
| C8 | C9 | N2 | H9 | 180.0° | 179.9° |
| C8 | C9 | N2 | C10 | 0.5° | 0.1° |
| BR1 | C8 | C9 | N2 | 178.5° | 180.0° |
| BR1 | C8 | C9 | H9 | 1.5° | 0.1° |
| C9 | N2 | C10 | C6 | 0.1° | 0.1° |
| C9 | N2 | C10 | H10 | 179.9° | 180.0° |
| H9 | C9 | N2 | C10 | 179.5° | 180.0° |
| N2 | C10 | C6 | H10 | 180.0° | 179.9° |
| N2 | C10 | C6 | C5 | 175.2° | 179.9° |
| C10 | C6 | C5 | O4 | 171.0° | 180.0° |
| C10 | C6 | C5 | N1 | 10.9° | 0.0° |
| H10 | C10 | C6 | C5 | 4.9° | 0.0° |
| C6 | C5 | O4 | N1 | 177.8° | 180.0° |
| C6 | C5 | N1 | C3 | 176.5° | 180.0° |
| C6 | C5 | N1 | HN1 | 3.5° | 0.1° |
| O4 | C5 | N1 | C3 | 5.4° | 0.1° |
| O4 | C5 | N1 | HN1 | 174.6° | 180.0° |
| C5 | N1 | C3 | HN1 | 180.0° | 179.9° |
| C5 | N1 | C3 | C2 | 140.5° | 155.0° |
| C5 | N1 | C3 | C4 | 73.4° | 84.9° |
| C5 | N1 | C3 | H3 | 16.7° | 35.1° |
| N1 | C3 | C2 | C4 | 152.5° | 120.1° |
| N1 | C3 | C2 | H3 | 103.1° | 119.9° |
| N1 | C3 | C4 | H3 | 89.5° | 120.0° |
| N1 | C3 | C2 | C1 | 61.0° | 65.0° |
| N1 | C3 | C2 | H21 | 173.7° | 175.1° |
| N1 | C3 | C2 | H22 | 64.2° | 55.1° |
| N1 | C3 | C4 | O3 | 48.6° | 0.0° |
| N1 | C3 | C4 | H4 | 131.4° | 180.0° |
| HN1 | N1 | C3 | C2 | 39.5° | 25.1° |
| HN1 | N1 | C3 | C4 | 106.6° | 95.0° |
| HN1 | N1 | C3 | H3 | 163.3° | 145.0° |
| C2 | C3 | C4 | H3 | 124.3° | 120.0° |
| C3 | C2 | C1 | H21 | 125.3° | 120.0° |
| C3 | C2 | C1 | H22 | 125.3° | 120.0° |
| C3 | C2 | H21 | H22 | 117.0° | 120.0° |
| C2 | C3 | C4 | O3 | 165.1° | 120.0° |
| C2 | C3 | C4 | H4 | 14.8° | 60.0° |
| C3 | C2 | C1 | O2 | 160.7° | 179.9° |
| C3 | C2 | C1 | O1 | 20.8° | 0.0° |
| C4 | C3 | C2 | C1 | 146.4° | 174.9° |
| C4 | C3 | C2 | H21 | 21.2° | 55.0° |
| C4 | C3 | C2 | H22 | 88.3° | 65.0° |
| C3 | C4 | O3 | H4 | 180.0° | 180.0° |
| H3 | C3 | C2 | C1 | 42.1° | 54.9° |
| H3 | C3 | C2 | H21 | 83.2° | 65.0° |
| H3 | C3 | C2 | H22 | 167.4° | 175.0° |
| H3 | C3 | C4 | O3 | 40.9° | 120.0° |
| H3 | C3 | C4 | H4 | 139.1° | 60.0° |
| C1 | C2 | H21 | H22 | 116.9° | 120.0° |
| C2 | C1 | O2 | O1 | 178.3° | 179.9° |
| C2 | C1 | O2 | HO2 | 180.0° | 180.0° |
| H21 | C2 | C1 | O2 | 74.0° | 60.1° |
| H21 | C2 | C1 | O1 | 104.5° | 120.0° |
| H22 | C2 | C1 | O2 | 35.4° | 59.9° |
| H22 | C2 | C1 | O1 | 146.1° | 120.0° |
| O1 | C1 | O2 | HO2 | 1.7° | 0.1° |
