SIJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | N3 | doub | 1.30Å | 1.32Å | Aromatic |
| C12 | N4 | sing | 1.36Å | 1.36Å | Aromatic |
| N3 | C11 | sing | 1.35Å | 1.39Å | Aromatic |
| N4 | C13 | sing | 1.37Å | 1.36Å | Aromatic |
| C13 | N5 | doub | 1.33Å | 1.35Å | Aromatic |
| C13 | C11 | sing | 1.41Å | 1.39Å | Aromatic |
| N5 | C | sing | 1.32Å | 1.34Å | Aromatic |
| C | N | doub | 1.32Å | 1.34Å | Aromatic |
| C11 | C1 | doub | 1.41Å | 1.44Å | Aromatic |
| C1 | N | sing | 1.33Å | 1.35Å | Aromatic |
| C1 | N1 | sing | 1.38Å | 1.42Å | |
| N1 | C10 | sing | 1.47Å | 1.47Å | |
| N1 | C2 | sing | 1.47Å | 1.47Å | |
| C10 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | C4 | sing | 1.53Å | 1.54Å | |
| C4 | C3 | sing | 1.53Å | 1.54Å | |
| C4 | N2 | sing | 1.47Å | 1.52Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| N2 | C8 | sing | 1.47Å | 1.47Å | |
| C8 | C7 | sing | 1.53Å | 1.51Å | |
| C7 | C6 | sing | 1.53Å | 1.52Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| N4 | H4 | sing | 0.97Å | 1.00Å | |
| C | H | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C2 | H21C | sing | 1.09Å | 1.10Å | |
| C2 | H22C | sing | 1.09Å | 1.10Å | |
| C9 | H91C | sing | 1.09Å | 1.10Å | |
| C9 | H92C | sing | 1.09Å | 1.10Å | |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å | |
| N2 | H2 | sing | 1.01Å | 1.00Å | |
| C5 | H51C | sing | 1.09Å | 1.10Å | |
| C5 | H52C | sing | 1.09Å | 1.10Å | |
| C8 | H81C | sing | 1.09Å | 1.10Å | |
| C8 | H82C | sing | 1.09Å | 1.10Å | |
| C7 | H71C | sing | 1.09Å | 1.10Å | |
| C7 | H72C | sing | 1.09Å | 1.10Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C12 | N4 | 113.8° | 110.0° |
| C12 | N3 | C11 | 103.7° | 109.5° |
| N3 | C12 | H12 | 123.1° | 125.0° |
| C12 | N4 | C13 | 106.5° | 107.4° |
| N4 | C12 | H12 | 123.1° | 125.0° |
| C12 | N4 | H4 | 126.8° | 126.3° |
| N3 | C11 | C13 | 110.1° | 107.1° |
| N3 | C11 | C1 | 139.0° | 134.7° |
| N4 | C13 | N5 | 127.5° | 134.9° |
| N4 | C13 | C11 | 105.9° | 106.0° |
| C13 | N4 | H4 | 126.7° | 126.2° |
| N5 | C13 | C11 | 126.6° | 119.1° |
| C13 | N5 | C | 114.6° | 120.6° |
| C13 | C11 | C1 | 110.9° | 118.2° |
| N5 | C | N | 128.7° | 122.5° |
| N5 | C | H | 115.7° | 118.7° |
| C | N | C1 | 113.5° | 121.2° |
| N | C | H | 115.7° | 118.8° |
| C11 | C1 | N | 125.8° | 118.5° |
| C11 | C1 | N1 | 121.6° | 120.7° |
| N | C1 | N1 | 112.6° | 120.8° |
| C1 | N1 | C10 | 124.0° | 111.0° |
| C1 | N1 | C2 | 122.1° | 111.0° |
| C10 | N1 | C2 | 111.7° | 111.2° |
| N1 | C10 | C9 | 113.6° | 109.5° |
| N1 | C10 | H101 | 108.4° | 109.5° |
| N1 | C10 | H102 | 108.4° | 109.5° |
| N1 | C2 | C3 | 112.0° | 109.5° |
| N1 | C2 | H21C | 108.8° | 109.5° |
| N1 | C2 | H22C | 108.8° | 109.4° |
| C10 | C9 | C4 | 112.1° | 109.3° |
| C9 | C10 | H101 | 108.4° | 109.5° |
| C9 | C10 | H102 | 108.4° | 109.5° |
| C10 | C9 | H91C | 108.8° | 109.5° |
| C10 | C9 | H92C | 108.8° | 109.5° |
| C9 | C4 | C3 | 105.9° | 109.2° |
| C9 | C4 | N2 | 110.2° | 109.5° |
| C9 | C4 | C5 | 114.1° | 109.5° |
| C4 | C9 | H91C | 108.8° | 109.5° |
| C4 | C9 | H92C | 108.8° | 109.6° |
| C3 | C4 | N2 | 105.8° | 109.5° |
| C3 | C4 | C5 | 111.0° | 109.5° |
| C4 | C3 | C2 | 115.3° | 109.3° |
| C4 | C3 | H31C | 108.0° | 109.5° |
| C4 | C3 | H32C | 108.0° | 109.5° |
| N2 | C4 | C5 | 109.4° | 109.6° |
| C4 | N2 | C8 | 115.7° | 111.2° |
| C4 | N2 | H2 | 107.9° | 111.0° |
| C4 | C5 | C6 | 113.5° | 109.2° |
| C4 | C5 | H51C | 108.5° | 109.6° |
| C4 | C5 | H52C | 108.5° | 109.5° |
| C3 | C2 | H21C | 108.8° | 109.5° |
| C3 | C2 | H22C | 108.8° | 109.5° |
| C2 | C3 | H31C | 108.0° | 109.5° |
| C2 | C3 | H32C | 108.0° | 109.6° |
| N2 | C8 | C7 | 111.4° | 109.5° |
| C8 | N2 | H2 | 107.9° | 111.0° |
| N2 | C8 | H81C | 109.0° | 109.5° |
| N2 | C8 | H82C | 109.0° | 109.4° |
| C8 | C7 | C6 | 111.7° | 109.3° |
| C7 | C8 | H81C | 109.0° | 109.5° |
| C7 | C8 | H82C | 109.0° | 109.5° |
| C8 | C7 | H71C | 108.9° | 109.5° |
| C8 | C7 | H72C | 108.9° | 109.5° |
| C7 | C6 | C5 | 111.5° | 109.1° |
| C6 | C7 | H71C | 108.9° | 109.5° |
| C6 | C7 | H72C | 108.9° | 109.5° |
| C7 | C6 | H61C | 109.0° | 109.6° |
| C7 | C6 | H62C | 109.0° | 109.6° |
| C6 | C5 | H51C | 108.4° | 109.5° |
| C6 | C5 | H52C | 108.4° | 109.5° |
| C5 | C6 | H61C | 109.0° | 109.5° |
| C5 | C6 | H62C | 108.9° | 109.4° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H21C | C2 | H22C | 109.5° | 109.5° |
| H91C | C9 | H92C | 109.5° | 109.5° |
| H31C | C3 | H32C | 109.5° | 109.5° |
| H51C | C5 | H52C | 109.5° | 109.5° |
| H81C | C8 | H82C | 109.5° | 109.5° |
| H71C | C7 | H72C | 109.5° | 109.5° |
| H61C | C6 | H62C | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C12 | N4 | H12 | 180.0° | 179.8° |
| N3 | C12 | N4 | C13 | 0.1° | 0.0° |
| C12 | N3 | C11 | C13 | 0.5° | 0.0° |
| C12 | N3 | C11 | C1 | 178.7° | 179.9° |
| N3 | C12 | N4 | H4 | 179.9° | 180.0° |
| N4 | C12 | N3 | C11 | 0.3° | 0.0° |
| C12 | N4 | C13 | H4 | 180.0° | 179.9° |
| C12 | N4 | C13 | N5 | 179.1° | 180.0° |
| C12 | N4 | C13 | C11 | 0.4° | 0.1° |
| N3 | C11 | C13 | N4 | 0.6° | 0.0° |
| N3 | C11 | C13 | N5 | 179.0° | 180.0° |
| N3 | C11 | C13 | C1 | 179.5° | 179.9° |
| N3 | C11 | C1 | N | 179.5° | 179.9° |
| N3 | C11 | C1 | N1 | 2.0° | 0.1° |
| C11 | N3 | C12 | H12 | 179.7° | 179.8° |
| N4 | C13 | N5 | C11 | 179.5° | 180.0° |
| N4 | C13 | N5 | C | 179.2° | 180.0° |
| N4 | C13 | C11 | C1 | 178.9° | 180.0° |
| C13 | N4 | C12 | H12 | 179.9° | 179.7° |
| C13 | N5 | C | N | 0.4° | 0.0° |
| N5 | C13 | C11 | C1 | 1.6° | 0.0° |
| N5 | C13 | N4 | H4 | 0.9° | 0.1° |
| C13 | N5 | C | H | 179.5° | 179.9° |
| C11 | C13 | N5 | C | 1.3° | 0.1° |
| C13 | C11 | C1 | N | 0.3° | 0.0° |
| C13 | C11 | C1 | N1 | 178.7° | 180.0° |
| C11 | C13 | N4 | H4 | 179.6° | 180.0° |
| N5 | C | N | H | 180.0° | 180.0° |
| N5 | C | N | C1 | 1.5° | 0.0° |
| C | N | C1 | C11 | 1.1° | 0.1° |
| C | N | C1 | N1 | 177.5° | 180.0° |
| C11 | C1 | N | N1 | 178.6° | 180.0° |
| C11 | C1 | N1 | C10 | 9.1° | 180.0° |
| C11 | C1 | N1 | C2 | 170.7° | 55.8° |
| N | C1 | N1 | C10 | 172.3° | 0.0° |
| N | C1 | N1 | C2 | 10.7° | 124.2° |
| C1 | N | C | H | 178.4° | 180.0° |
| C1 | N1 | C10 | C2 | 163.3° | 124.1° |
| C1 | N1 | C10 | C9 | 108.8° | 174.2° |
| C1 | N1 | C2 | C3 | 112.4° | 174.2° |
| C1 | N1 | C10 | H101 | 11.8° | 65.8° |
| C1 | N1 | C10 | H102 | 130.6° | 54.2° |
| C1 | N1 | C2 | H21C | 127.2° | 54.1° |
| C1 | N1 | C2 | H22C | 7.9° | 65.8° |
| N1 | C10 | C9 | H101 | 120.6° | 120.0° |
| N1 | C10 | C9 | H102 | 120.6° | 120.0° |
| N1 | C10 | C9 | C4 | 57.5° | 59.2° |
| C10 | N1 | C2 | C3 | 51.2° | 61.7° |
| N1 | C10 | H101 | H102 | 118.1° | 120.0° |
| C10 | N1 | C2 | H21C | 69.2° | 178.2° |
| C10 | N1 | C2 | H22C | 171.6° | 58.3° |
| N1 | C10 | C9 | H91C | 62.9° | 179.1° |
| N1 | C10 | C9 | H92C | 177.9° | 60.8° |
| C2 | N1 | C10 | C9 | 54.4° | 61.7° |
| N1 | C2 | C3 | C4 | 53.5° | 59.1° |
| N1 | C2 | C3 | H21C | 120.4° | 120.0° |
| N1 | C2 | C3 | H22C | 120.4° | 120.0° |
| C2 | N1 | C10 | H101 | 175.1° | 58.3° |
| C2 | N1 | C10 | H102 | 66.2° | 178.3° |
| N1 | C2 | H21C | H22C | 118.8° | 119.9° |
| N1 | C2 | C3 | H31C | 67.3° | 179.1° |
| N1 | C2 | C3 | H32C | 174.4° | 60.8° |
| C10 | C9 | C4 | H91C | 120.4° | 119.9° |
| C10 | C9 | C4 | H92C | 120.4° | 120.0° |
| C10 | C9 | C4 | C3 | 53.7° | 57.7° |
| C10 | C9 | C4 | N2 | 167.7° | 62.2° |
| C10 | C9 | C4 | C5 | 68.7° | 177.6° |
| C9 | C10 | H101 | H102 | 118.1° | 120.0° |
| C10 | C9 | H91C | H92C | 118.8° | 120.1° |
| C9 | C4 | C3 | N2 | 117.0° | 119.9° |
| C9 | C4 | C3 | C5 | 124.4° | 119.9° |
| C9 | C4 | N2 | C5 | 126.3° | 120.2° |
| C9 | C4 | C3 | C2 | 53.2° | 57.7° |
| C9 | C4 | N2 | C8 | 75.1° | 58.4° |
| C9 | C4 | C5 | C6 | 75.2° | 61.1° |
| C4 | C9 | C10 | H101 | 178.1° | 60.8° |
| C4 | C9 | C10 | H102 | 63.1° | 179.2° |
| C4 | C9 | H91C | H92C | 118.8° | 120.2° |
| C9 | C4 | C3 | H31C | 67.7° | 177.7° |
| C9 | C4 | C3 | H32C | 174.0° | 62.3° |
| C9 | C4 | N2 | H2 | 164.0° | 177.5° |
| C9 | C4 | C5 | H51C | 45.4° | 58.9° |
| C9 | C4 | C5 | H52C | 164.3° | 179.1° |
| C3 | C4 | N2 | C5 | 119.6° | 120.1° |
| C4 | C3 | C2 | H31C | 120.8° | 119.9° |
| C4 | C3 | C2 | H32C | 120.8° | 120.0° |
| C3 | C4 | N2 | C8 | 170.8° | 178.1° |
| C3 | C4 | C5 | C6 | 165.2° | 179.3° |
| C4 | C3 | C2 | H21C | 66.8° | 179.2° |
| C4 | C3 | C2 | H22C | 173.9° | 60.8° |
| C3 | C4 | C9 | H91C | 66.7° | 177.6° |
| C3 | C4 | C9 | H92C | 174.1° | 62.3° |
| C4 | C3 | H31C | H32C | 117.4° | 120.0° |
| C3 | C4 | N2 | H2 | 49.9° | 57.8° |
| C3 | C4 | C5 | H51C | 74.2° | 60.8° |
| C3 | C4 | C5 | H52C | 44.7° | 59.4° |
| N2 | C4 | C3 | C2 | 170.2° | 62.2° |
| C4 | N2 | C8 | H2 | 120.9° | 124.1° |
| C4 | N2 | C8 | C7 | 54.9° | 61.7° |
| N2 | C4 | C5 | C6 | 48.9° | 59.1° |
| N2 | C4 | C9 | H91C | 47.3° | 57.7° |
| N2 | C4 | C9 | H92C | 72.0° | 177.8° |
| N2 | C4 | C3 | H31C | 49.4° | 57.7° |
| N2 | C4 | C3 | H32C | 68.9° | 177.8° |
| N2 | C4 | C5 | H51C | 169.5° | 179.1° |
| N2 | C4 | C5 | H52C | 71.7° | 60.8° |
| C4 | N2 | C8 | H81C | 175.2° | 178.3° |
| C4 | N2 | C8 | H82C | 65.4° | 58.3° |
| C5 | C4 | C3 | C2 | 71.2° | 177.5° |
| C5 | C4 | N2 | C8 | 51.2° | 61.7° |
| C4 | C5 | C6 | C7 | 51.9° | 57.6° |
| C4 | C5 | C6 | H51C | 120.6° | 120.0° |
| C4 | C5 | C6 | H52C | 120.6° | 119.9° |
| C5 | C4 | C9 | H91C | 170.9° | 62.5° |
| C5 | C4 | C9 | H92C | 51.7° | 57.6° |
| C5 | C4 | C3 | H31C | 167.9° | 62.5° |
| C5 | C4 | C3 | H32C | 49.6° | 57.5° |
| C5 | C4 | N2 | H2 | 69.7° | 62.3° |
| C4 | C5 | H51C | H52C | 118.2° | 120.2° |
| C4 | C5 | C6 | H61C | 172.2° | 177.5° |
| C4 | C5 | C6 | H62C | 68.4° | 62.4° |
| C3 | C2 | H21C | H22C | 118.9° | 120.0° |
| C2 | C3 | H31C | H32C | 117.4° | 120.1° |
| N2 | C8 | C7 | H81C | 120.3° | 120.0° |
| N2 | C8 | C7 | H82C | 120.3° | 120.0° |
| N2 | C8 | C7 | C6 | 54.6° | 59.2° |
| N2 | C8 | H81C | H82C | 119.1° | 120.0° |
| N2 | C8 | C7 | H71C | 65.7° | 60.8° |
| N2 | C8 | C7 | H72C | 175.0° | 179.2° |
| C8 | C7 | C6 | H71C | 120.4° | 120.0° |
| C8 | C7 | C6 | H72C | 120.4° | 119.9° |
| C8 | C7 | C6 | C5 | 53.6° | 57.7° |
| C7 | C8 | N2 | H2 | 66.0° | 62.4° |
| C7 | C8 | H81C | H82C | 119.1° | 120.0° |
| C8 | C7 | H71C | H72C | 119.0° | 120.0° |
| C8 | C7 | C6 | H61C | 174.0° | 177.5° |
| C8 | C7 | C6 | H62C | 66.6° | 62.2° |
| C7 | C6 | C5 | H61C | 120.3° | 119.9° |
| C7 | C6 | C5 | H62C | 120.3° | 119.9° |
| C7 | C6 | C5 | H51C | 172.5° | 177.5° |
| C7 | C6 | C5 | H52C | 68.7° | 62.4° |
| C6 | C7 | C8 | H81C | 174.9° | 179.2° |
| C6 | C7 | C8 | H82C | 65.6° | 60.7° |
| C6 | C7 | H71C | H72C | 118.9° | 120.1° |
| C7 | C6 | H61C | H62C | 119.1° | 120.3° |
| C6 | C5 | H51C | H52C | 118.2° | 120.0° |
| C5 | C6 | C7 | H71C | 66.7° | 62.3° |
| C5 | C6 | C7 | H72C | 174.0° | 177.6° |
| C5 | C6 | H61C | H62C | 119.0° | 120.0° |
| H12 | C12 | N4 | H4 | 0.1° | 0.2° |
| H101 | C10 | C9 | H91C | 57.7° | 59.1° |
| H101 | C10 | C9 | H92C | 61.5° | 179.2° |
| H102 | C10 | C9 | H91C | 176.5° | 60.9° |
| H102 | C10 | C9 | H92C | 57.3° | 59.2° |
| H21C | C2 | C3 | H31C | 172.3° | 60.9° |
| H21C | C2 | C3 | H32C | 54.0° | 59.2° |
| H22C | C2 | C3 | H31C | 53.1° | 59.1° |
| H22C | C2 | C3 | H32C | 65.2° | 179.2° |
| H2 | N2 | C8 | H81C | 54.3° | 57.6° |
| H2 | N2 | C8 | H82C | 173.7° | 177.6° |
| H51C | C5 | C6 | H61C | 67.2° | 62.5° |
| H51C | C5 | C6 | H62C | 52.2° | 57.6° |
| H52C | C5 | C6 | H61C | 51.6° | 57.6° |
| H52C | C5 | C6 | H62C | 171.0° | 177.7° |
| H81C | C8 | C7 | H71C | 54.6° | 59.2° |
| H81C | C8 | C7 | H72C | 64.7° | 60.8° |
| H82C | C8 | C7 | H71C | 174.0° | 179.2° |
| H82C | C8 | C7 | H72C | 54.7° | 59.2° |
| H71C | C7 | C6 | H61C | 53.6° | 57.5° |
| H71C | C7 | C6 | H62C | 173.0° | 177.9° |
| H72C | C7 | C6 | H61C | 65.7° | 62.5° |
| H72C | C7 | C6 | H62C | 53.7° | 57.8° |
