J3H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N1 | doub | 1.31Å | 1.34Å | Aromatic |
| C | N | sing | 1.32Å | 1.35Å | Aromatic |
| N1 | C1 | sing | 1.33Å | 1.35Å | Aromatic |
| N | C3 | doub | 1.33Å | 1.35Å | Aromatic |
| C1 | C2 | doub | 1.41Å | 1.47Å | Aromatic |
| C1 | N2 | sing | 1.36Å | 1.33Å | Aromatic |
| C3 | N4 | sing | 1.38Å | 1.36Å | |
| C3 | C2 | sing | 1.41Å | 1.49Å | Aromatic |
| O | C10 | doub | 1.21Å | 1.22Å | |
| C2 | C4 | sing | 1.41Å | 1.44Å | Aromatic |
| C5 | N2 | sing | 1.47Å | 1.49Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | C9 | sing | 1.53Å | 1.53Å | |
| N2 | N3 | sing | 1.40Å | 1.42Å | Aromatic |
| C7 | C6 | sing | 1.53Å | 1.52Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C10 | N5 | sing | 1.35Å | 1.33Å | |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| N5 | C9 | sing | 1.47Å | 1.46Å | |
| N5 | C8 | sing | 1.47Å | 1.45Å | |
| C4 | N3 | doub | 1.30Å | 1.36Å | Aromatic |
| C | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| N4 | H17 | sing | 0.97Å | 1.00Å | |
| N4 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C | N | 123.3° | 122.6° |
| C | N1 | C1 | 120.2° | 120.7° |
| N1 | C | H1 | 118.3° | 118.6° |
| C | N | C3 | 122.1° | 121.2° |
| N | C | H1 | 118.4° | 118.7° |
| N1 | C1 | C2 | 120.7° | 118.8° |
| N1 | C1 | N2 | 136.3° | 134.6° |
| N | C3 | N4 | 120.7° | 120.9° |
| N | C3 | C2 | 118.4° | 118.3° |
| C2 | C1 | N2 | 103.0° | 106.5° |
| C1 | C2 | C3 | 115.4° | 118.3° |
| C1 | C2 | C4 | 110.7° | 107.1° |
| C1 | N2 | C5 | 131.8° | 125.9° |
| C1 | N2 | N3 | 112.3° | 108.3° |
| N4 | C3 | C2 | 121.0° | 120.8° |
| C3 | N4 | H17 | 109.5° | 120.0° |
| C3 | N4 | H18 | 109.5° | 120.0° |
| C3 | C2 | C4 | 133.8° | 134.6° |
| O | C10 | C11 | 119.8° | 120.0° |
| O | C10 | N5 | 122.1° | 120.0° |
| C2 | C4 | N3 | 103.9° | 108.4° |
| C2 | C4 | H7 | 128.0° | 125.8° |
| N2 | C5 | C6 | 109.5° | 109.5° |
| N2 | C5 | C9 | 110.4° | 109.5° |
| C5 | N2 | N3 | 115.9° | 125.9° |
| N2 | C5 | H8 | 109.3° | 109.5° |
| C6 | C5 | C9 | 110.2° | 109.4° |
| C5 | C6 | C7 | 110.2° | 109.5° |
| C6 | C5 | H8 | 108.7° | 109.5° |
| C5 | C6 | H9 | 109.3° | 109.4° |
| C5 | C6 | H10 | 109.3° | 109.4° |
| C5 | C9 | N5 | 104.6° | 108.7° |
| C9 | C5 | H8 | 108.7° | 109.5° |
| C5 | C9 | H15 | 110.7° | 109.7° |
| C5 | C9 | H16 | 110.7° | 109.6° |
| N2 | N3 | C4 | 110.1° | 109.7° |
| C6 | C7 | C8 | 109.8° | 109.3° |
| C7 | C6 | H9 | 109.3° | 109.5° |
| C7 | C6 | H10 | 109.3° | 109.5° |
| C6 | C7 | H11 | 109.4° | 109.5° |
| C6 | C7 | H12 | 109.4° | 109.5° |
| C7 | C8 | N5 | 103.0° | 108.7° |
| C8 | C7 | H11 | 109.4° | 109.5° |
| C8 | C7 | H12 | 109.4° | 109.5° |
| C7 | C8 | H13 | 111.1° | 109.6° |
| C7 | C8 | H14 | 111.1° | 109.6° |
| C11 | C10 | N5 | 118.1° | 120.0° |
| C10 | C11 | C12 | 106.6° | 109.5° |
| C10 | C11 | H2 | 110.2° | 109.5° |
| C10 | C11 | H3 | 110.2° | 109.5° |
| C10 | N5 | C9 | 124.2° | 120.6° |
| C10 | N5 | C8 | 121.0° | 120.6° |
| C12 | C11 | H2 | 110.2° | 109.5° |
| C12 | C11 | H3 | 110.2° | 109.5° |
| C11 | C12 | H4 | 109.5° | 109.4° |
| C11 | C12 | H5 | 109.5° | 109.4° |
| C11 | C12 | H6 | 109.5° | 109.5° |
| C9 | N5 | C8 | 114.8° | 118.7° |
| N5 | C9 | H15 | 110.7° | 109.6° |
| N5 | C9 | H16 | 110.7° | 109.7° |
| N5 | C8 | H13 | 111.0° | 109.6° |
| N5 | C8 | H14 | 111.1° | 109.7° |
| N3 | C4 | H7 | 128.1° | 125.8° |
| H2 | C11 | H3 | 109.5° | 109.5° |
| H4 | C12 | H5 | 109.5° | 109.5° |
| H4 | C12 | H6 | 109.5° | 109.5° |
| H5 | C12 | H6 | 109.5° | 109.5° |
| H9 | C6 | H10 | 109.5° | 109.5° |
| H11 | C7 | H12 | 109.5° | 109.5° |
| H13 | C8 | H14 | 109.5° | 109.6° |
| H15 | C9 | H16 | 109.5° | 109.6° |
| H17 | N4 | H18 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C | N | H1 | 180.0° | 179.5° |
| N1 | C | N | C3 | 0.2° | 0.2° |
| C | N1 | C1 | C2 | 0.0° | 0.5° |
| C | N1 | C1 | N2 | 179.9° | 179.8° |
| N | C | N1 | C1 | 0.1° | 0.5° |
| C | N | C3 | N4 | 179.9° | 179.9° |
| C | N | C3 | C2 | 0.2° | 0.0° |
| N1 | C1 | C2 | N2 | 179.9° | 179.7° |
| N1 | C1 | C2 | C3 | 0.1° | 0.3° |
| N1 | C1 | C2 | C4 | 180.0° | 179.7° |
| N1 | C1 | N2 | C5 | 0.0° | 0.3° |
| N1 | C1 | N2 | N3 | 179.9° | 179.7° |
| C1 | N1 | C | H1 | 179.9° | 180.0° |
| N | C3 | C2 | C1 | 0.0° | 0.0° |
| N | C3 | N4 | C2 | 179.7° | 179.9° |
| N | C3 | C2 | C4 | 179.9° | 180.0° |
| C3 | N | C | H1 | 179.8° | 179.7° |
| N | C3 | N4 | H17 | 0.0° | 179.9° |
| N | C3 | N4 | H18 | 120.0° | 0.1° |
| C1 | C2 | C3 | N4 | 179.7° | 179.9° |
| C1 | C2 | C3 | C4 | 179.9° | 180.0° |
| C2 | C1 | N2 | C5 | 179.9° | 180.0° |
| C2 | C1 | N2 | N3 | 0.0° | 0.0° |
| C1 | C2 | C4 | N3 | 0.2° | 0.0° |
| C1 | C2 | C4 | H7 | 179.8° | 180.0° |
| N2 | C1 | C2 | C3 | 180.0° | 180.0° |
| N2 | C1 | C2 | C4 | 0.1° | 0.0° |
| C1 | N2 | C5 | N3 | 179.9° | 179.9° |
| C1 | N2 | C5 | C6 | 130.8° | 120.0° |
| C1 | N2 | C5 | C9 | 107.7° | 120.1° |
| C1 | N2 | N3 | C4 | 0.1° | 0.0° |
| C1 | N2 | C5 | H8 | 11.8° | 0.1° |
| N4 | C3 | C2 | C4 | 0.2° | 0.1° |
| C3 | N4 | H17 | H18 | 120.0° | 180.0° |
| C3 | C2 | C4 | N3 | 179.9° | 180.0° |
| C3 | C2 | C4 | H7 | 0.1° | 0.0° |
| C2 | C3 | N4 | H17 | 179.7° | 0.0° |
| C2 | C3 | N4 | H18 | 59.7° | 180.0° |
| O | C10 | C11 | N5 | 178.4° | 179.9° |
| O | C10 | C11 | C12 | 53.3° | 0.0° |
| O | C10 | N5 | C9 | 152.1° | 0.1° |
| O | C10 | N5 | C8 | 27.4° | 180.0° |
| O | C10 | C11 | H2 | 66.3° | 120.1° |
| O | C10 | C11 | H3 | 172.8° | 120.0° |
| C2 | C4 | N3 | N2 | 0.2° | 0.0° |
| C2 | C4 | N3 | H7 | 180.0° | 180.0° |
| N2 | C5 | C6 | C9 | 121.7° | 120.0° |
| N2 | C5 | C6 | H8 | 119.3° | 120.0° |
| N2 | C5 | C9 | H8 | 119.8° | 120.0° |
| N2 | C5 | C6 | C7 | 176.7° | 178.7° |
| N2 | C5 | C9 | N5 | 177.5° | 174.6° |
| C5 | N2 | N3 | C4 | 180.0° | 180.0° |
| N2 | C5 | C6 | H9 | 56.6° | 61.3° |
| N2 | C5 | C6 | H10 | 63.2° | 58.6° |
| N2 | C5 | C9 | H15 | 63.3° | 65.6° |
| N2 | C5 | C9 | H16 | 58.3° | 54.7° |
| C6 | C5 | C9 | H8 | 119.0° | 120.0° |
| C6 | C5 | N2 | N3 | 49.3° | 60.1° |
| C5 | C6 | C7 | H9 | 120.1° | 120.0° |
| C5 | C6 | C7 | H10 | 120.1° | 120.0° |
| C5 | C6 | C7 | C8 | 57.8° | 61.4° |
| C6 | C5 | C9 | N5 | 56.4° | 54.6° |
| C5 | C6 | H9 | H10 | 119.6° | 119.9° |
| C5 | C6 | C7 | H11 | 177.8° | 178.7° |
| C5 | C6 | C7 | H12 | 62.2° | 58.6° |
| C6 | C5 | C9 | H15 | 175.6° | 174.4° |
| C6 | C5 | C9 | H16 | 62.8° | 65.3° |
| C9 | C5 | N2 | N3 | 72.2° | 59.8° |
| C9 | C5 | C6 | C7 | 55.1° | 61.3° |
| C5 | C9 | N5 | C10 | 111.1° | 126.5° |
| C5 | C9 | N5 | H15 | 119.2° | 119.9° |
| C5 | C9 | N5 | H16 | 119.2° | 119.8° |
| C5 | C9 | N5 | C8 | 68.3° | 53.6° |
| C9 | C5 | C6 | H9 | 65.0° | 58.7° |
| C9 | C5 | C6 | H10 | 175.2° | 178.6° |
| C5 | C9 | H15 | H16 | 122.3° | 120.3° |
| N2 | N3 | C4 | H7 | 179.8° | 180.0° |
| N3 | N2 | C5 | H8 | 168.3° | 179.9° |
| C6 | C7 | C8 | H11 | 120.1° | 119.9° |
| C6 | C7 | C8 | H12 | 120.1° | 119.9° |
| C6 | C7 | C8 | N5 | 61.0° | 54.7° |
| C7 | C6 | C5 | H8 | 64.0° | 58.6° |
| C7 | C6 | H9 | H10 | 119.7° | 120.0° |
| C6 | C7 | H11 | H12 | 119.9° | 120.0° |
| C6 | C7 | C8 | H13 | 57.9° | 65.1° |
| C6 | C7 | C8 | H14 | 180.0° | 174.5° |
| C7 | C8 | N5 | C10 | 109.1° | 126.5° |
| C7 | C8 | N5 | C9 | 70.4° | 53.6° |
| C7 | C8 | N5 | H13 | 119.0° | 119.8° |
| C7 | C8 | N5 | H14 | 119.0° | 119.8° |
| C8 | C7 | C6 | H9 | 62.3° | 58.6° |
| C8 | C7 | C6 | H10 | 177.9° | 178.6° |
| C8 | C7 | H11 | H12 | 119.8° | 120.1° |
| C7 | C8 | H13 | H14 | 123.0° | 120.3° |
| C10 | C11 | C12 | H2 | 119.5° | 120.0° |
| C10 | C11 | C12 | H3 | 119.5° | 120.0° |
| C11 | C10 | N5 | C9 | 29.6° | 180.0° |
| C11 | C10 | N5 | C8 | 151.0° | 0.1° |
| C10 | C11 | H2 | H3 | 121.3° | 120.0° |
| C10 | C11 | C12 | H4 | 180.0° | 60.0° |
| C10 | C11 | C12 | H5 | 60.0° | 180.0° |
| C10 | C11 | C12 | H6 | 60.0° | 60.0° |
| N5 | C10 | C11 | C12 | 125.1° | 179.9° |
| C10 | N5 | C9 | C8 | 179.5° | 179.9° |
| N5 | C10 | C11 | H2 | 115.4° | 60.0° |
| N5 | C10 | C11 | H3 | 5.6° | 59.9° |
| C10 | N5 | C8 | H13 | 131.9° | 113.7° |
| C10 | N5 | C8 | H14 | 9.8° | 6.6° |
| C10 | N5 | C9 | H15 | 8.1° | 6.6° |
| C10 | N5 | C9 | H16 | 129.6° | 113.7° |
| C12 | C11 | H2 | H3 | 121.3° | 120.0° |
| C11 | C12 | H4 | H5 | 120.0° | 119.9° |
| C11 | C12 | H4 | H6 | 120.0° | 119.9° |
| C11 | C12 | H5 | H6 | 120.0° | 120.0° |
| N5 | C9 | C5 | H8 | 62.6° | 65.4° |
| C9 | N5 | C8 | H13 | 48.6° | 66.2° |
| C9 | N5 | C8 | H14 | 170.6° | 173.5° |
| N5 | C9 | H15 | H16 | 122.3° | 120.4° |
| N5 | C8 | C7 | H11 | 178.9° | 174.6° |
| N5 | C8 | C7 | H12 | 59.0° | 65.3° |
| N5 | C8 | H13 | H14 | 123.0° | 120.4° |
| C8 | N5 | C9 | H15 | 172.4° | 173.5° |
| C8 | N5 | C9 | H16 | 50.9° | 66.2° |
| H2 | C11 | C12 | H4 | 60.5° | 60.0° |
| H2 | C11 | C12 | H5 | 179.5° | 60.0° |
| H2 | C11 | C12 | H6 | 59.5° | 180.0° |
| H3 | C11 | C12 | H4 | 60.5° | 180.0° |
| H3 | C11 | C12 | H5 | 59.5° | 60.0° |
| H3 | C11 | C12 | H6 | 179.5° | 60.0° |
| H4 | C12 | H5 | H6 | 120.0° | 120.1° |
| H8 | C5 | C6 | H9 | 175.9° | 178.6° |
| H8 | C5 | C6 | H10 | 56.1° | 61.4° |
| H8 | C5 | C9 | H15 | 56.6° | 54.5° |
| H8 | C5 | C9 | H16 | 178.1° | 174.8° |
| H9 | C6 | C7 | H11 | 57.7° | 61.3° |
| H9 | C6 | C7 | H12 | 177.7° | 178.6° |
| H10 | C6 | C7 | H11 | 62.0° | 58.7° |
| H10 | C6 | C7 | H12 | 57.9° | 61.4° |
| H11 | C7 | C8 | H13 | 62.2° | 54.8° |
| H11 | C7 | C8 | H14 | 59.9° | 65.5° |
| H12 | C7 | C8 | H13 | 177.9° | 174.9° |
| H12 | C7 | C8 | H14 | 60.0° | 54.6° |
