NUA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C6 | sing | 1.54Å | 1.54Å | |
| C9 | C8 | sing | 1.54Å | 1.53Å | |
| C6 | C5 | sing | 1.51Å | 1.50Å | |
| C6 | C7 | sing | 1.54Å | 1.54Å | |
| C8 | C7 | sing | 1.54Å | 1.53Å | |
| N2 | C5 | sing | 1.35Å | 1.37Å | |
| N2 | C4 | sing | 1.41Å | 1.41Å | |
| C10 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | N3 | doub | 1.31Å | 1.33Å | Aromatic |
| C5 | O1 | doub | 1.21Å | 1.23Å | |
| C4 | C3 | doub | 1.36Å | 1.39Å | Aromatic |
| N3 | N1 | sing | 1.40Å | 1.36Å | Aromatic |
| C3 | N1 | sing | 1.36Å | 1.35Å | Aromatic |
| N1 | C2 | sing | 1.47Å | 1.46Å | |
| C2 | C1 | sing | 1.53Å | 1.50Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C9 | C8 | 89.1° | 87.1° |
| C9 | C6 | C5 | 114.4° | 113.6° |
| C9 | C6 | C7 | 89.8° | 87.1° |
| C9 | C6 | H1 | 111.2° | 113.7° |
| C6 | C9 | H13 | 114.3° | 113.6° |
| C6 | C9 | H14 | 114.3° | 113.6° |
| C9 | C8 | C7 | 90.5° | 87.1° |
| C9 | C8 | H4 | 114.0° | 113.6° |
| C9 | C8 | H5 | 114.0° | 113.7° |
| C8 | C9 | H13 | 114.3° | 113.6° |
| C8 | C9 | H14 | 114.3° | 113.7° |
| C5 | C6 | C7 | 116.8° | 113.6° |
| C6 | C5 | N2 | 116.0° | 120.0° |
| C6 | C5 | O1 | 120.7° | 120.0° |
| C5 | C6 | H1 | 111.7° | 112.8° |
| C6 | C7 | C8 | 89.1° | 87.1° |
| C7 | C6 | H1 | 111.2° | 113.6° |
| C6 | C7 | H2 | 114.3° | 113.7° |
| C6 | C7 | H3 | 114.3° | 113.6° |
| C8 | C7 | H2 | 114.3° | 113.6° |
| C8 | C7 | H3 | 114.3° | 113.6° |
| C7 | C8 | H4 | 114.0° | 113.6° |
| C7 | C8 | H5 | 113.9° | 113.7° |
| C5 | N2 | C4 | 127.2° | 120.0° |
| N2 | C5 | O1 | 123.3° | 120.0° |
| C5 | N2 | H15 | 116.4° | 120.0° |
| N2 | C4 | C10 | 126.6° | 126.0° |
| N2 | C4 | C3 | 128.1° | 126.1° |
| C4 | N2 | H15 | 116.4° | 120.0° |
| C4 | C10 | N3 | 110.7° | 108.3° |
| C10 | C4 | C3 | 105.4° | 107.8° |
| C4 | C10 | H6 | 124.7° | 125.8° |
| C10 | N3 | N1 | 106.1° | 108.4° |
| N3 | C10 | H6 | 124.7° | 125.9° |
| C4 | C3 | N1 | 106.6° | 107.6° |
| C4 | C3 | H12 | 126.7° | 126.2° |
| N3 | N1 | C3 | 111.2° | 107.9° |
| N3 | N1 | C2 | 120.4° | 126.1° |
| C3 | N1 | C2 | 128.3° | 126.0° |
| N1 | C3 | H12 | 126.7° | 126.2° |
| N1 | C2 | C1 | 112.1° | 109.5° |
| N1 | C2 | H10 | 108.8° | 109.5° |
| N1 | C2 | H11 | 108.8° | 109.5° |
| C2 | C1 | H7 | 109.5° | 109.5° |
| C2 | C1 | H8 | 109.5° | 109.5° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| C1 | C2 | H10 | 108.8° | 109.5° |
| C1 | C2 | H11 | 108.8° | 109.5° |
| H2 | C7 | H3 | 109.5° | 112.9° |
| H4 | C8 | H5 | 109.5° | 112.9° |
| H7 | C1 | H8 | 109.4° | 109.4° |
| H7 | C1 | H9 | 109.5° | 109.4° |
| H8 | C1 | H9 | 109.5° | 109.5° |
| H10 | C2 | H11 | 109.5° | 109.5° |
| H13 | C9 | H14 | 109.5° | 112.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C9 | C8 | H13 | 116.4° | 114.5° |
| C6 | C9 | C8 | H14 | 116.4° | 114.6° |
| C9 | C6 | C5 | C7 | 103.1° | 97.6° |
| C9 | C6 | C5 | H1 | 127.4° | 131.3° |
| C9 | C6 | C7 | H1 | 112.7° | 114.6° |
| C6 | C9 | C8 | C7 | 9.0° | 25.4° |
| C9 | C6 | C5 | N2 | 142.1° | 82.5° |
| C9 | C6 | C5 | O1 | 36.2° | 97.5° |
| C9 | C6 | C7 | H2 | 125.3° | 139.9° |
| C9 | C6 | C7 | H3 | 107.4° | 89.2° |
| C6 | C9 | C8 | H4 | 125.7° | 89.1° |
| C6 | C9 | C8 | H5 | 107.6° | 140.0° |
| C6 | C9 | H13 | H14 | 129.7° | 131.2° |
| C8 | C9 | C6 | C5 | 128.5° | 140.0° |
| C9 | C8 | C7 | H4 | 116.7° | 114.5° |
| C9 | C8 | C7 | H5 | 116.7° | 114.6° |
| C8 | C9 | C6 | H1 | 103.7° | 89.2° |
| C9 | C8 | C7 | H2 | 125.4° | 140.0° |
| C9 | C8 | C7 | H3 | 107.3° | 89.2° |
| C9 | C8 | H4 | H5 | 129.0° | 131.3° |
| C8 | C9 | H13 | H14 | 129.7° | 131.3° |
| C5 | C6 | C7 | H1 | 129.8° | 130.8° |
| C5 | C6 | C7 | C8 | 126.5° | 140.0° |
| C6 | C5 | N2 | O1 | 178.3° | 180.0° |
| C6 | C5 | N2 | C4 | 179.4° | 180.0° |
| C5 | C6 | C7 | H2 | 117.2° | 105.5° |
| C5 | C6 | C7 | H3 | 10.1° | 25.4° |
| C5 | C6 | C9 | H13 | 12.2° | 25.4° |
| C5 | C6 | C9 | H14 | 115.1° | 105.4° |
| C6 | C5 | N2 | H15 | 0.7° | 0.0° |
| C6 | C7 | C8 | H2 | 116.4° | 114.6° |
| C6 | C7 | C8 | H3 | 116.4° | 114.6° |
| C7 | C6 | C5 | N2 | 114.9° | 180.0° |
| C7 | C6 | C5 | O1 | 66.8° | 0.0° |
| C6 | C7 | H2 | H3 | 129.7° | 131.3° |
| C6 | C7 | C8 | H4 | 125.7° | 89.1° |
| C6 | C7 | C8 | H5 | 107.6° | 140.0° |
| C7 | C6 | C9 | H13 | 107.4° | 89.2° |
| C7 | C6 | C9 | H14 | 125.4° | 140.0° |
| C8 | C7 | C6 | H1 | 103.7° | 89.2° |
| C8 | C7 | H2 | H3 | 129.7° | 131.2° |
| C7 | C8 | H4 | H5 | 129.0° | 131.3° |
| C7 | C8 | C9 | H13 | 107.4° | 89.2° |
| C7 | C8 | C9 | H14 | 125.4° | 140.0° |
| C5 | N2 | C4 | H15 | 180.0° | 180.0° |
| C5 | N2 | C4 | C10 | 170.8° | 0.6° |
| C5 | N2 | C4 | C3 | 10.2° | 180.0° |
| N2 | C5 | C6 | H1 | 14.6° | 48.8° |
| N2 | C4 | C10 | C3 | 179.2° | 179.5° |
| N2 | C4 | C10 | N3 | 179.5° | 179.8° |
| C4 | N2 | C5 | O1 | 2.4° | 0.0° |
| N2 | C4 | C3 | N1 | 179.5° | 180.0° |
| N2 | C4 | C10 | H6 | 0.5° | 0.5° |
| N2 | C4 | C3 | H12 | 0.5° | 0.5° |
| C4 | C10 | N3 | H6 | 180.0° | 179.7° |
| C4 | C10 | N3 | N1 | 0.1° | 0.0° |
| C10 | C4 | C3 | N1 | 0.3° | 0.4° |
| C10 | C4 | C3 | H12 | 179.7° | 180.0° |
| C10 | C4 | N2 | H15 | 9.2° | 179.4° |
| N3 | C10 | C4 | C3 | 0.3° | 0.3° |
| C10 | N3 | N1 | C3 | 0.1° | 0.3° |
| C10 | N3 | N1 | C2 | 179.4° | 180.0° |
| O1 | C5 | C6 | H1 | 163.7° | 131.2° |
| O1 | C5 | N2 | H15 | 177.6° | 180.0° |
| C4 | C3 | N1 | N3 | 0.3° | 0.4° |
| C4 | C3 | N1 | H12 | 180.0° | 179.6° |
| C4 | C3 | N1 | C2 | 179.2° | 179.8° |
| C3 | C4 | C10 | H6 | 179.7° | 180.0° |
| C3 | C4 | N2 | H15 | 169.8° | 0.0° |
| N3 | N1 | C3 | C2 | 179.4° | 179.8° |
| N3 | N1 | C2 | C1 | 86.0° | 55.0° |
| N1 | N3 | C10 | H6 | 179.9° | 179.7° |
| N3 | N1 | C2 | H10 | 34.4° | 65.0° |
| N3 | N1 | C2 | H11 | 153.6° | 175.0° |
| N3 | N1 | C3 | H12 | 179.8° | 180.0° |
| C3 | N1 | C2 | C1 | 94.6° | 125.3° |
| C3 | N1 | C2 | H10 | 145.0° | 114.8° |
| C3 | N1 | C2 | H11 | 25.7° | 5.2° |
| N1 | C2 | C1 | H10 | 120.4° | 120.0° |
| N1 | C2 | C1 | H11 | 120.4° | 120.0° |
| N1 | C2 | C1 | H7 | 180.0° | 180.0° |
| N1 | C2 | C1 | H8 | 60.0° | 60.0° |
| N1 | C2 | C1 | H9 | 60.0° | 60.0° |
| N1 | C2 | H10 | H11 | 118.8° | 120.0° |
| C2 | N1 | C3 | H12 | 0.8° | 0.2° |
| C2 | C1 | H7 | H8 | 120.0° | 120.0° |
| C2 | C1 | H7 | H9 | 120.0° | 120.0° |
| C2 | C1 | H8 | H9 | 120.0° | 120.0° |
| C1 | C2 | H10 | H11 | 118.8° | 120.0° |
| H1 | C6 | C7 | H2 | 12.6° | 25.3° |
| H1 | C6 | C7 | H3 | 139.9° | 156.2° |
| H1 | C6 | C9 | H13 | 139.9° | 156.3° |
| H1 | C6 | C9 | H14 | 12.7° | 25.4° |
| H2 | C7 | C8 | H4 | 118.0° | 25.5° |
| H2 | C7 | C8 | H5 | 8.7° | 105.4° |
| H3 | C7 | C8 | H4 | 9.3° | 156.3° |
| H3 | C7 | C8 | H5 | 136.0° | 25.5° |
| H4 | C8 | C9 | H13 | 9.3° | 156.3° |
| H4 | C8 | C9 | H14 | 117.9° | 25.4° |
| H5 | C8 | C9 | H13 | 136.0° | 25.4° |
| H5 | C8 | C9 | H14 | 8.8° | 105.4° |
| H7 | C1 | H8 | H9 | 120.0° | 119.9° |
| H7 | C1 | C2 | H10 | 59.6° | 60.0° |
| H7 | C1 | C2 | H11 | 59.6° | 60.0° |
| H8 | C1 | C2 | H10 | 179.6° | 180.0° |
| H8 | C1 | C2 | H11 | 60.4° | 60.0° |
| H9 | C1 | C2 | H10 | 60.4° | 60.0° |
| H9 | C1 | C2 | H11 | 179.6° | 180.0° |
