IA7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N4 | C11 | trip | 1.14Å | 1.14Å | |
| C11 | C8 | sing | 1.43Å | 1.43Å | |
| C8 | C7 | sing | 1.40Å | 1.41Å | Aromatic |
| C8 | C9 | doub | 1.41Å | 1.42Å | Aromatic |
| C7 | N5 | sing | 1.38Å | 1.37Å | |
| C7 | C6 | doub | 1.41Å | 1.45Å | Aromatic |
| C9 | N3 | sing | 1.38Å | 1.35Å | |
| C9 | N1 | sing | 1.32Å | 1.33Å | Aromatic |
| N1 | C10 | doub | 1.34Å | 1.36Å | Aromatic |
| C10 | N2 | sing | 1.34Å | 1.36Å | Aromatic |
| C10 | C6 | sing | 1.42Å | 1.49Å | Aromatic |
| N2 | C4 | doub | 1.31Å | 1.33Å | Aromatic |
| C4 | C1 | sing | 1.51Å | 1.53Å | |
| C4 | N | sing | 1.32Å | 1.32Å | Aromatic |
| C1 | C3 | sing | 1.53Å | 1.53Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | C | sing | 1.53Å | 1.54Å | |
| C6 | C5 | sing | 1.41Å | 1.44Å | Aromatic |
| C5 | N | doub | 1.33Å | 1.34Å | Aromatic |
| C5 | C12 | sing | 1.47Å | 1.48Å | |
| C12 | S | sing | 1.76Å | 1.73Å | Aromatic |
| C12 | N6 | doub | 1.31Å | 1.32Å | Aromatic |
| S | C14 | sing | 1.71Å | 1.71Å | Aromatic |
| C14 | C13 | doub | 1.34Å | 1.34Å | Aromatic |
| C13 | N6 | sing | 1.31Å | 1.38Å | Aromatic |
| N5 | H51N | sing | 0.97Å | 1.00Å | |
| N5 | H52N | sing | 0.97Å | 1.00Å | |
| N3 | H31N | sing | 0.97Å | 1.00Å | |
| N3 | H32N | sing | 0.97Å | 1.00Å | |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å | |
| C3 | H33C | sing | 1.09Å | 1.10Å | |
| C2 | H21C | sing | 1.09Å | 1.10Å | |
| C2 | H22C | sing | 1.09Å | 1.10Å | |
| C2 | H23C | sing | 1.09Å | 1.10Å | |
| C | HC1 | sing | 1.09Å | 1.10Å | |
| C | HC2 | sing | 1.09Å | 1.10Å | |
| C | HC3 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N4 | C11 | C8 | 177.3° | 179.9° |
| C11 | C8 | C7 | 119.4° | 120.5° |
| C11 | C8 | C9 | 119.2° | 120.4° |
| C7 | C8 | C9 | 121.3° | 119.1° |
| C8 | C7 | N5 | 120.7° | 121.1° |
| C8 | C7 | C6 | 119.1° | 117.8° |
| C8 | C9 | N3 | 121.0° | 119.3° |
| C8 | C9 | N1 | 122.1° | 121.5° |
| N5 | C7 | C6 | 120.1° | 121.1° |
| C7 | N5 | H51N | 109.5° | 120.0° |
| C7 | N5 | H52N | 109.5° | 120.0° |
| C7 | C6 | C10 | 113.5° | 119.5° |
| C7 | C6 | C5 | 132.9° | 122.0° |
| N3 | C9 | N1 | 116.9° | 119.2° |
| C9 | N3 | H31N | 109.5° | 120.0° |
| C9 | N3 | H32N | 109.4° | 120.0° |
| C9 | N1 | C10 | 118.7° | 121.8° |
| N1 | C10 | N2 | 113.5° | 121.4° |
| N1 | C10 | C6 | 125.2° | 120.3° |
| N2 | C10 | C6 | 121.3° | 118.4° |
| C10 | N2 | C4 | 116.6° | 120.7° |
| C10 | C6 | C5 | 113.6° | 118.5° |
| N2 | C4 | C1 | 116.2° | 118.5° |
| N2 | C4 | N | 128.4° | 123.0° |
| C1 | C4 | N | 115.4° | 118.5° |
| C4 | C1 | C3 | 114.8° | 109.5° |
| C4 | C1 | C2 | 106.7° | 109.5° |
| C4 | C1 | C | 111.1° | 109.4° |
| C4 | N | C5 | 117.7° | 121.2° |
| C3 | C1 | C2 | 108.4° | 109.5° |
| C3 | C1 | C | 107.3° | 109.5° |
| C1 | C3 | H31C | 109.5° | 109.4° |
| C1 | C3 | H32C | 109.4° | 109.4° |
| C1 | C3 | H33C | 109.5° | 109.5° |
| C2 | C1 | C | 108.5° | 109.5° |
| C1 | C2 | H21C | 109.5° | 109.5° |
| C1 | C2 | H22C | 109.5° | 109.4° |
| C1 | C2 | H23C | 109.5° | 109.5° |
| C1 | C | HC1 | 109.5° | 109.5° |
| C1 | C | HC2 | 109.4° | 109.5° |
| C1 | C | HC3 | 109.5° | 109.5° |
| C6 | C5 | N | 122.5° | 118.2° |
| C6 | C5 | C12 | 123.8° | 121.0° |
| N | C5 | C12 | 113.7° | 120.9° |
| C5 | C12 | S | 116.3° | 125.6° |
| C5 | C12 | N6 | 129.3° | 125.5° |
| S | C12 | N6 | 114.2° | 108.9° |
| C12 | S | C14 | 89.3° | 90.3° |
| C12 | N6 | C13 | 110.0° | 115.8° |
| S | C14 | C13 | 110.2° | 109.2° |
| S | C14 | H14 | 124.9° | 125.4° |
| C14 | C13 | N6 | 116.2° | 115.8° |
| C13 | C14 | H14 | 124.9° | 125.4° |
| C14 | C13 | H13 | 121.9° | 122.1° |
| N6 | C13 | H13 | 122.0° | 122.1° |
| H51N | N5 | H52N | 109.4° | 120.0° |
| H31N | N3 | H32N | 109.5° | 120.0° |
| H31C | C3 | H32C | 109.5° | 109.5° |
| H31C | C3 | H33C | 109.5° | 109.5° |
| H32C | C3 | H33C | 109.5° | 109.5° |
| H21C | C2 | H22C | 109.5° | 109.5° |
| H21C | C2 | H23C | 109.5° | 109.5° |
| H22C | C2 | H23C | 109.4° | 109.5° |
| HC1 | C | HC2 | 109.5° | 109.5° |
| HC1 | C | HC3 | 109.4° | 109.5° |
| HC2 | C | HC3 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C11 | C8 | C7 | 137.8° | 54.8° |
| N4 | C11 | C8 | C9 | 38.2° | 125.6° |
| C11 | C8 | C7 | C9 | 175.9° | 179.7° |
| C11 | C8 | C7 | N5 | 2.1° | 0.1° |
| C11 | C8 | C7 | C6 | 177.4° | 180.0° |
| C11 | C8 | C9 | N3 | 3.4° | 0.1° |
| C11 | C8 | C9 | N1 | 178.1° | 179.9° |
| C8 | C7 | N5 | C6 | 179.4° | 180.0° |
| C7 | C8 | C9 | N3 | 179.4° | 179.7° |
| C7 | C8 | C9 | N1 | 2.2° | 0.3° |
| C8 | C7 | C6 | C10 | 0.3° | 0.1° |
| C8 | C7 | C6 | C5 | 179.6° | 180.0° |
| C8 | C7 | N5 | H51N | 180.0° | 37.2° |
| C8 | C7 | N5 | H52N | 60.0° | 142.8° |
| C9 | C8 | C7 | N5 | 178.0° | 179.7° |
| C9 | C8 | C7 | C6 | 1.5° | 0.3° |
| C8 | C9 | N3 | N1 | 178.5° | 180.0° |
| C8 | C9 | N1 | C10 | 1.5° | 0.0° |
| C8 | C9 | N3 | H31N | 178.5° | 0.0° |
| C8 | C9 | N3 | H32N | 61.5° | 180.0° |
| N5 | C7 | C6 | C10 | 179.2° | 180.0° |
| N5 | C7 | C6 | C5 | 0.1° | 0.0° |
| C7 | N5 | H51N | H52N | 120.0° | 179.9° |
| C7 | C6 | C10 | N1 | 0.4° | 0.2° |
| C7 | C6 | C10 | N2 | 179.4° | 180.0° |
| C7 | C6 | C10 | C5 | 179.5° | 179.9° |
| C7 | C6 | C5 | N | 179.5° | 179.6° |
| C7 | C6 | C5 | C12 | 1.6° | 0.1° |
| C6 | C7 | N5 | H51N | 0.6° | 142.8° |
| C6 | C7 | N5 | H52N | 120.6° | 37.1° |
| N3 | C9 | N1 | C10 | 180.0° | 180.0° |
| C9 | N3 | H31N | H32N | 120.0° | 180.0° |
| C9 | N1 | C10 | N2 | 180.0° | 180.0° |
| C9 | N1 | C10 | C6 | 0.2° | 0.2° |
| N1 | C9 | N3 | H31N | 0.0° | 180.0° |
| N1 | C9 | N3 | H32N | 120.0° | 0.0° |
| N1 | C10 | N2 | C6 | 179.8° | 179.8° |
| N1 | C10 | N2 | C4 | 179.6° | 180.0° |
| N1 | C10 | C6 | C5 | 179.1° | 179.7° |
| C10 | N2 | C4 | C1 | 179.8° | 180.0° |
| C10 | N2 | C4 | N | 1.1° | 0.1° |
| N2 | C10 | C6 | C5 | 1.1° | 0.1° |
| C6 | C10 | N2 | C4 | 0.6° | 0.1° |
| C10 | C6 | C5 | N | 0.2° | 0.5° |
| C10 | C6 | C5 | C12 | 177.7° | 180.0° |
| N2 | C4 | C1 | N | 179.2° | 179.9° |
| N2 | C4 | C1 | C3 | 24.8° | 0.1° |
| N2 | C4 | C1 | C2 | 95.3° | 120.0° |
| N2 | C4 | C1 | C | 146.6° | 120.1° |
| N2 | C4 | N | C5 | 2.1° | 0.5° |
| C4 | C1 | C3 | C2 | 119.2° | 120.0° |
| C4 | C1 | C3 | C | 123.9° | 120.0° |
| C4 | C1 | C2 | C | 119.7° | 119.9° |
| C1 | C4 | N | C5 | 178.9° | 179.5° |
| C4 | C1 | C3 | H31C | 180.0° | 60.0° |
| C4 | C1 | C3 | H32C | 60.0° | 180.0° |
| C4 | C1 | C3 | H33C | 60.0° | 60.0° |
| C4 | C1 | C2 | H21C | 180.0° | 60.0° |
| C4 | C1 | C2 | H22C | 60.0° | 180.0° |
| C4 | C1 | C2 | H23C | 60.0° | 60.0° |
| C4 | C1 | C | HC1 | 180.0° | 60.0° |
| C4 | C1 | C | HC2 | 60.0° | 180.0° |
| C4 | C1 | C | HC3 | 60.0° | 60.0° |
| N | C4 | C1 | C3 | 156.0° | 180.0° |
| N | C4 | C1 | C2 | 83.9° | 60.0° |
| N | C4 | C1 | C | 34.2° | 60.0° |
| C4 | N | C5 | C6 | 1.3° | 0.7° |
| C4 | N | C5 | C12 | 179.3° | 179.8° |
| C3 | C1 | C2 | C | 116.2° | 120.0° |
| C1 | C3 | H31C | H32C | 120.0° | 119.9° |
| C1 | C3 | H31C | H33C | 120.0° | 120.0° |
| C1 | C3 | H32C | H33C | 120.0° | 120.0° |
| C3 | C1 | C2 | H21C | 55.9° | 180.0° |
| C3 | C1 | C2 | H22C | 175.9° | 60.0° |
| C3 | C1 | C2 | H23C | 64.2° | 60.0° |
| C3 | C1 | C | HC1 | 53.9° | 60.0° |
| C3 | C1 | C | HC2 | 66.2° | 60.0° |
| C3 | C1 | C | HC3 | 173.9° | 180.0° |
| C2 | C1 | C3 | H31C | 60.8° | 60.0° |
| C2 | C1 | C3 | H32C | 59.2° | 60.0° |
| C2 | C1 | C3 | H33C | 179.1° | 180.0° |
| C1 | C2 | H21C | H22C | 120.0° | 120.0° |
| C1 | C2 | H21C | H23C | 120.0° | 120.0° |
| C1 | C2 | H22C | H23C | 120.0° | 120.0° |
| C2 | C1 | C | HC1 | 63.0° | 180.0° |
| C2 | C1 | C | HC2 | 176.9° | 60.0° |
| C2 | C1 | C | HC3 | 57.0° | 60.0° |
| C | C1 | C3 | H31C | 56.1° | 180.0° |
| C | C1 | C3 | H32C | 176.1° | 60.1° |
| C | C1 | C3 | H33C | 63.9° | 60.0° |
| C | C1 | C2 | H21C | 60.3° | 60.0° |
| C | C1 | C2 | H22C | 59.7° | 60.0° |
| C | C1 | C2 | H23C | 179.7° | 180.0° |
| C1 | C | HC1 | HC2 | 120.0° | 120.0° |
| C1 | C | HC1 | HC3 | 120.0° | 120.0° |
| C1 | C | HC2 | HC3 | 120.0° | 120.0° |
| C6 | C5 | N | C12 | 178.1° | 179.5° |
| C6 | C5 | C12 | S | 124.4° | 111.3° |
| C6 | C5 | C12 | N6 | 60.4° | 68.3° |
| N | C5 | C12 | S | 57.5° | 68.2° |
| N | C5 | C12 | N6 | 117.6° | 112.2° |
| C5 | C12 | S | N6 | 175.9° | 179.7° |
| C5 | C12 | S | C14 | 177.8° | 179.9° |
| C5 | C12 | N6 | C13 | 177.4° | 179.9° |
| C12 | S | C14 | C13 | 1.0° | 0.0° |
| S | C12 | N6 | C13 | 2.2° | 0.5° |
| C12 | S | C14 | H14 | 179.0° | 179.9° |
| N6 | C12 | S | C14 | 1.9° | 0.3° |
| C12 | N6 | C13 | C14 | 1.5° | 0.5° |
| C12 | N6 | C13 | H13 | 178.5° | 179.8° |
| S | C14 | C13 | H14 | 180.0° | 179.9° |
| S | C14 | C13 | N6 | 0.1° | 0.3° |
| S | C14 | C13 | H13 | 179.9° | 180.0° |
| C14 | C13 | N6 | H13 | 180.0° | 179.7° |
| N6 | C13 | C14 | H14 | 179.9° | 179.8° |
| H31C | C3 | H32C | H33C | 120.0° | 120.1° |
| H21C | C2 | H22C | H23C | 120.0° | 120.0° |
| HC1 | C | HC2 | HC3 | 120.0° | 120.0° |
| H14 | C14 | C13 | H13 | 0.0° | 0.1° |
