3JA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C4 | doub | 1.31Å | 1.35Å | Aromatic |
| N2 | N1 | sing | 1.40Å | 1.35Å | Aromatic |
| C4 | C3 | sing | 1.41Å | 1.40Å | Aromatic |
| C1 | N1 | sing | 1.46Å | 1.48Å | |
| N1 | C2 | sing | 1.35Å | 1.37Å | Aromatic |
| C13 | O1 | sing | 1.43Å | 1.41Å | |
| C13 | C14 | sing | 1.53Å | 1.57Å | |
| C3 | C2 | doub | 1.36Å | 1.41Å | Aromatic |
| C3 | C5 | sing | 1.49Å | 1.42Å | |
| O1 | C12 | sing | 1.43Å | 1.43Å | |
| C14 | N6 | sing | 1.47Å | 1.52Å | |
| C5 | C6 | doub | 1.35Å | 1.40Å | Aromatic |
| C5 | C8 | sing | 1.47Å | 1.43Å | Aromatic |
| C6 | N3 | sing | 1.37Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.53Å | 1.55Å | |
| N6 | C11 | sing | 1.47Å | 1.53Å | |
| N6 | C9 | sing | 1.38Å | 1.43Å | |
| C8 | C9 | doub | 1.40Å | 1.46Å | Aromatic |
| C8 | C7 | sing | 1.41Å | 1.42Å | Aromatic |
| N3 | C7 | sing | 1.37Å | 1.39Å | Aromatic |
| C9 | N4 | sing | 1.33Å | 1.36Å | Aromatic |
| C7 | N5 | doub | 1.33Å | 1.36Å | Aromatic |
| N4 | C10 | doub | 1.32Å | 1.37Å | Aromatic |
| N5 | C10 | sing | 1.32Å | 1.35Å | Aromatic |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | N2 | N1 | 107.0° | 108.5° |
| N2 | C4 | C3 | 109.4° | 108.2° |
| N2 | C4 | H2 | 125.3° | 125.9° |
| N2 | N1 | C1 | 122.8° | 125.9° |
| N2 | N1 | C2 | 111.9° | 108.2° |
| C4 | C3 | C2 | 106.2° | 107.6° |
| C4 | C3 | C5 | 129.5° | 126.2° |
| C3 | C4 | H2 | 125.3° | 125.9° |
| C1 | N1 | C2 | 125.3° | 126.0° |
| N1 | C1 | H6 | 109.5° | 109.5° |
| N1 | C1 | H7 | 109.4° | 109.5° |
| N1 | C1 | H8 | 109.5° | 109.5° |
| N1 | C2 | C3 | 105.5° | 107.6° |
| N1 | C2 | H9 | 127.2° | 126.2° |
| O1 | C13 | C14 | 109.8° | 109.3° |
| C13 | O1 | C12 | 117.3° | 113.7° |
| O1 | C13 | H4 | 109.4° | 109.5° |
| O1 | C13 | H5 | 109.4° | 109.5° |
| C13 | C14 | N6 | 105.7° | 109.3° |
| C14 | C13 | H4 | 109.4° | 109.4° |
| C14 | C13 | H5 | 109.4° | 109.5° |
| C13 | C14 | H15 | 110.4° | 109.5° |
| C13 | C14 | H16 | 110.4° | 109.5° |
| C2 | C3 | C5 | 124.2° | 126.2° |
| C3 | C2 | H9 | 127.3° | 126.2° |
| C3 | C5 | C6 | 121.4° | 126.7° |
| C3 | C5 | C8 | 129.6° | 126.7° |
| O1 | C12 | C11 | 110.5° | 109.3° |
| O1 | C12 | H13 | 109.2° | 109.5° |
| O1 | C12 | H14 | 109.2° | 109.6° |
| C14 | N6 | C11 | 111.3° | 110.7° |
| C14 | N6 | C9 | 113.7° | 111.1° |
| N6 | C14 | H15 | 110.4° | 109.4° |
| N6 | C14 | H16 | 110.4° | 109.5° |
| C6 | C5 | C8 | 108.7° | 106.6° |
| C5 | C6 | N3 | 108.3° | 109.7° |
| C5 | C6 | H3 | 125.9° | 125.2° |
| C5 | C8 | C9 | 141.1° | 135.0° |
| C5 | C8 | C7 | 105.2° | 106.2° |
| C6 | N3 | C7 | 108.9° | 110.2° |
| C6 | N3 | H1 | 125.5° | 124.9° |
| N3 | C6 | H3 | 125.9° | 125.1° |
| C12 | C11 | N6 | 105.8° | 109.3° |
| C12 | C11 | H11 | 110.4° | 109.5° |
| C12 | C11 | H12 | 110.4° | 109.6° |
| C11 | C12 | H13 | 109.2° | 109.5° |
| C11 | C12 | H14 | 109.2° | 109.5° |
| C11 | N6 | C9 | 115.4° | 111.0° |
| N6 | C11 | H11 | 110.4° | 109.4° |
| N6 | C11 | H12 | 110.4° | 109.5° |
| N6 | C9 | C8 | 122.0° | 120.8° |
| N6 | C9 | N4 | 116.5° | 120.8° |
| C9 | C8 | C7 | 113.6° | 118.7° |
| C8 | C9 | N4 | 121.4° | 118.3° |
| C8 | C7 | N3 | 109.0° | 107.4° |
| C8 | C7 | N5 | 125.4° | 118.5° |
| N3 | C7 | N5 | 125.6° | 134.1° |
| C7 | N3 | H1 | 125.5° | 124.9° |
| C9 | N4 | C10 | 117.8° | 121.0° |
| C7 | N5 | C10 | 115.1° | 120.7° |
| N4 | C10 | N5 | 126.6° | 122.7° |
| N4 | C10 | H10 | 116.7° | 118.6° |
| N5 | C10 | H10 | 116.7° | 118.7° |
| H4 | C13 | H5 | 109.5° | 109.6° |
| H6 | C1 | H7 | 109.5° | 109.4° |
| H6 | C1 | H8 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.5° | 109.4° |
| H11 | C11 | H12 | 109.5° | 109.5° |
| H13 | C12 | H14 | 109.4° | 109.5° |
| H15 | C14 | H16 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C4 | C3 | H2 | 180.0° | 179.7° |
| C4 | N2 | N1 | C1 | 177.7° | 180.0° |
| C4 | N2 | N1 | C2 | 0.8° | 0.0° |
| N2 | C4 | C3 | C2 | 0.8° | 0.0° |
| N2 | C4 | C3 | C5 | 176.6° | 179.7° |
| N1 | N2 | C4 | C3 | 0.0° | 0.0° |
| N2 | N1 | C1 | C2 | 178.3° | 180.0° |
| N2 | N1 | C2 | C3 | 1.3° | 0.0° |
| N1 | N2 | C4 | H2 | 180.0° | 179.7° |
| N2 | N1 | C1 | H6 | 0.0° | 90.0° |
| N2 | N1 | C1 | H7 | 120.0° | 150.1° |
| N2 | N1 | C1 | H8 | 120.0° | 30.1° |
| N2 | N1 | C2 | H9 | 178.7° | 179.9° |
| C4 | C3 | C2 | N1 | 1.2° | 0.0° |
| C4 | C3 | C2 | C5 | 177.6° | 179.8° |
| C4 | C3 | C5 | C6 | 49.2° | 124.6° |
| C4 | C3 | C5 | C8 | 138.4° | 55.2° |
| C4 | C3 | C2 | H9 | 178.7° | 179.9° |
| C1 | N1 | C2 | C3 | 177.2° | 180.0° |
| N1 | C1 | H6 | H7 | 120.0° | 120.0° |
| N1 | C1 | H6 | H8 | 120.0° | 120.1° |
| N1 | C1 | H7 | H8 | 120.0° | 120.0° |
| C1 | N1 | C2 | H9 | 2.8° | 0.1° |
| N1 | C2 | C3 | H9 | 180.0° | 179.9° |
| N1 | C2 | C3 | C5 | 176.3° | 179.8° |
| C2 | N1 | C1 | H6 | 178.3° | 90.0° |
| C2 | N1 | C1 | H7 | 58.3° | 30.0° |
| C2 | N1 | C1 | H8 | 61.6° | 149.9° |
| O1 | C13 | C14 | H4 | 120.0° | 119.9° |
| O1 | C13 | C14 | H5 | 120.0° | 120.0° |
| O1 | C13 | C14 | N6 | 56.5° | 56.8° |
| C13 | O1 | C12 | C11 | 57.0° | 58.7° |
| O1 | C13 | H4 | H5 | 119.9° | 120.2° |
| C13 | O1 | C12 | H13 | 63.1° | 178.6° |
| C13 | O1 | C12 | H14 | 177.2° | 61.2° |
| O1 | C13 | C14 | H15 | 62.9° | 63.0° |
| O1 | C13 | C14 | H16 | 175.9° | 176.8° |
| C14 | C13 | O1 | C12 | 57.2° | 58.7° |
| C13 | C14 | N6 | H15 | 119.4° | 119.9° |
| C13 | C14 | N6 | H16 | 119.4° | 120.0° |
| C13 | C14 | N6 | C11 | 62.5° | 58.6° |
| C13 | C14 | N6 | C9 | 165.1° | 177.6° |
| C14 | C13 | H4 | H5 | 119.8° | 120.1° |
| C13 | C14 | H15 | H16 | 121.8° | 120.2° |
| C2 | C3 | C5 | C6 | 133.8° | 55.7° |
| C2 | C3 | C5 | C8 | 38.6° | 124.5° |
| C2 | C3 | C4 | H2 | 179.2° | 179.7° |
| C3 | C5 | C6 | C8 | 173.8° | 179.8° |
| C3 | C5 | C6 | N3 | 172.7° | 180.0° |
| C3 | C5 | C8 | C9 | 3.2° | 0.3° |
| C3 | C5 | C8 | C7 | 172.3° | 179.8° |
| C5 | C3 | C4 | H2 | 3.4° | 0.0° |
| C3 | C5 | C6 | H3 | 7.3° | 0.1° |
| C5 | C3 | C2 | H9 | 3.7° | 0.3° |
| O1 | C12 | C11 | H13 | 120.2° | 119.9° |
| O1 | C12 | C11 | H14 | 120.1° | 120.0° |
| O1 | C12 | C11 | N6 | 55.2° | 56.8° |
| C12 | O1 | C13 | H4 | 177.2° | 178.5° |
| C12 | O1 | C13 | H5 | 62.8° | 61.2° |
| O1 | C12 | C11 | H11 | 174.6° | 63.1° |
| O1 | C12 | C11 | H12 | 64.2° | 176.8° |
| O1 | C12 | H13 | H14 | 119.5° | 120.2° |
| C14 | N6 | C11 | C12 | 62.1° | 58.6° |
| C14 | N6 | C11 | C9 | 131.6° | 123.8° |
| C14 | N6 | C9 | C8 | 56.6° | 122.2° |
| C14 | N6 | C9 | N4 | 120.5° | 57.7° |
| N6 | C14 | C13 | H4 | 176.6° | 176.7° |
| N6 | C14 | C13 | H5 | 63.5° | 63.1° |
| C14 | N6 | C11 | H11 | 178.5° | 61.4° |
| C14 | N6 | C11 | H12 | 57.3° | 178.6° |
| N6 | C14 | H15 | H16 | 121.8° | 120.1° |
| C5 | C6 | N3 | H3 | 180.0° | 179.9° |
| C6 | C5 | C8 | C9 | 176.3° | 179.9° |
| C6 | C5 | C8 | C7 | 0.8° | 0.4° |
| C5 | C6 | N3 | C7 | 0.9° | 0.1° |
| C5 | C6 | N3 | H1 | 179.1° | 179.7° |
| C8 | C5 | C6 | N3 | 1.1° | 0.2° |
| C5 | C8 | C9 | N6 | 9.6° | 0.6° |
| C5 | C8 | C9 | C7 | 175.2° | 179.4° |
| C5 | C8 | C7 | N3 | 0.3° | 0.4° |
| C5 | C8 | C9 | N4 | 173.4° | 179.5° |
| C5 | C8 | C7 | N5 | 176.9° | 179.6° |
| C8 | C5 | C6 | H3 | 179.0° | 179.7° |
| C6 | N3 | C7 | C8 | 0.4° | 0.3° |
| C6 | N3 | C7 | H1 | 180.0° | 179.7° |
| C6 | N3 | C7 | N5 | 177.5° | 179.7° |
| C12 | C11 | N6 | H11 | 119.4° | 119.9° |
| C12 | C11 | N6 | H12 | 119.4° | 120.0° |
| C12 | C11 | N6 | C9 | 166.3° | 177.6° |
| C12 | C11 | H11 | H12 | 121.7° | 120.2° |
| C11 | C12 | H13 | H14 | 119.5° | 120.0° |
| C11 | N6 | C9 | C8 | 173.0° | 114.1° |
| C11 | N6 | C9 | N4 | 9.9° | 66.0° |
| N6 | C11 | H11 | H12 | 121.7° | 120.0° |
| N6 | C11 | C12 | H13 | 64.9° | 176.8° |
| N6 | C11 | C12 | H14 | 175.4° | 63.2° |
| C11 | N6 | C14 | H15 | 56.9° | 61.4° |
| C11 | N6 | C14 | H16 | 178.1° | 178.5° |
| N6 | C9 | C8 | N4 | 177.0° | 179.9° |
| N6 | C9 | C8 | C7 | 175.1° | 179.9° |
| N6 | C9 | N4 | C10 | 174.9° | 179.9° |
| C9 | N6 | C11 | H11 | 46.9° | 62.5° |
| C9 | N6 | C11 | H12 | 74.3° | 57.6° |
| C9 | N6 | C14 | H15 | 75.5° | 62.4° |
| C9 | N6 | C14 | H16 | 45.7° | 57.7° |
| C9 | C8 | C7 | N3 | 177.2° | 180.0° |
| C9 | C8 | C7 | N5 | 0.1° | 0.0° |
| C8 | C9 | N4 | C10 | 2.2° | 0.1° |
| C8 | C7 | N3 | N5 | 177.1° | 180.0° |
| C7 | C8 | C9 | N4 | 1.8° | 0.1° |
| C8 | C7 | N5 | C10 | 1.2° | 0.0° |
| C8 | C7 | N3 | H1 | 179.6° | 180.0° |
| N3 | C7 | N5 | C10 | 175.4° | 180.0° |
| C7 | N3 | C6 | H3 | 179.1° | 180.0° |
| C9 | N4 | C10 | N5 | 0.8° | 0.0° |
| C9 | N4 | C10 | H10 | 179.2° | 179.9° |
| C7 | N5 | C10 | N4 | 0.9° | 0.0° |
| N5 | C7 | N3 | H1 | 2.5° | 0.0° |
| C7 | N5 | C10 | H10 | 179.1° | 180.0° |
| N4 | C10 | N5 | H10 | 180.0° | 180.0° |
| H1 | N3 | C6 | H3 | 0.9° | 0.3° |
| H4 | C13 | C14 | H15 | 57.2° | 56.9° |
| H4 | C13 | C14 | H16 | 64.0° | 63.3° |
| H5 | C13 | C14 | H15 | 177.1° | 177.0° |
| H5 | C13 | C14 | H16 | 55.9° | 56.8° |
| H6 | C1 | H7 | H8 | 120.0° | 120.0° |
| H11 | C11 | C12 | H13 | 54.5° | 56.9° |
| H11 | C11 | C12 | H14 | 65.2° | 177.0° |
| H12 | C11 | C12 | H13 | 175.7° | 63.3° |
| H12 | C11 | C12 | H14 | 56.0° | 56.8° |
