QNI
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 | 1.36Å | 1.38Å | Aromatic |
| N4 | C13 | sing | 1.37Å | 1.37Å | Aromatic |
| C13 | N5 | doub | 1.33Å | 1.34Å | 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 | 1.40Å | |
| N1 | C10 | sing | 1.47Å | 1.52Å | |
| N1 | C2 | sing | 1.47Å | 1.47Å | |
| C10 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | C4 | sing | 1.53Å | 1.55Å | |
| C5 | C9 | sing | 1.53Å | 1.54Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C9 | C8 | sing | 1.53Å | 1.51Å | |
| C8 | N2 | sing | 1.47Å | 1.48Å | |
| N2 | C7 | sing | 1.47Å | 1.49Å | |
| C7 | C6 | sing | 1.53Å | 1.51Å | |
| 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 | |
| C4 | H41C | sing | 1.09Å | 1.10Å | |
| C4 | H42C | sing | 1.09Å | 1.10Å | |
| C9 | H91C | sing | 1.09Å | 1.10Å | |
| C9 | H92C | sing | 1.09Å | 1.10Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å | |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å | |
| C8 | H81C | sing | 1.09Å | 1.10Å | |
| C8 | H82C | sing | 1.09Å | 1.10Å | |
| N2 | H2 | sing | 1.01Å | 1.00Å | |
| C7 | H71C | sing | 1.09Å | 1.10Å | |
| C7 | H72C | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C12 | N4 | 113.9° | 110.0° |
| C12 | N3 | C11 | 103.8° | 109.5° |
| N3 | C12 | H12 | 123.1° | 125.0° |
| C12 | N4 | C13 | 106.2° | 107.5° |
| N4 | C12 | H12 | 123.0° | 125.0° |
| C12 | N4 | H4 | 126.9° | 126.3° |
| N3 | C11 | C13 | 110.3° | 107.1° |
| N3 | C11 | C1 | 138.7° | 134.7° |
| N4 | C13 | N5 | 127.2° | 135.0° |
| N4 | C13 | C11 | 105.8° | 105.9° |
| C13 | N4 | H4 | 126.9° | 126.2° |
| N5 | C13 | C11 | 126.8° | 119.1° |
| C13 | N5 | C | 114.3° | 120.6° |
| C13 | C11 | C1 | 110.9° | 118.2° |
| N5 | C | N | 128.8° | 122.5° |
| N5 | C | H | 115.6° | 118.7° |
| C | N | C1 | 113.4° | 121.2° |
| N | C | H | 115.6° | 118.8° |
| C11 | C1 | N | 125.9° | 118.4° |
| C11 | C1 | N1 | 120.9° | 120.8° |
| N | C1 | N1 | 113.2° | 120.8° |
| C1 | N1 | C10 | 125.4° | 111.0° |
| C1 | N1 | C2 | 121.5° | 111.0° |
| C10 | N1 | C2 | 113.0° | 111.2° |
| N1 | C10 | C5 | 111.5° | 109.5° |
| N1 | C10 | H101 | 109.0° | 109.5° |
| N1 | C10 | H102 | 109.0° | 109.5° |
| N1 | C2 | C3 | 112.2° | 109.5° |
| N1 | C2 | H21C | 108.8° | 109.5° |
| N1 | C2 | H22C | 108.8° | 109.5° |
| C10 | C5 | C4 | 108.5° | 109.4° |
| C10 | C5 | C9 | 109.2° | 109.5° |
| C10 | C5 | C6 | 109.6° | 109.6° |
| C5 | C10 | H101 | 109.0° | 109.5° |
| C5 | C10 | H102 | 108.9° | 109.4° |
| C4 | C5 | C9 | 109.1° | 109.5° |
| C4 | C5 | C6 | 111.8° | 109.5° |
| C5 | C4 | C3 | 113.9° | 109.1° |
| C5 | C4 | H41C | 108.4° | 109.6° |
| C5 | C4 | H42C | 108.4° | 109.6° |
| C9 | C5 | C6 | 108.7° | 109.3° |
| C5 | C9 | C8 | 111.6° | 109.3° |
| C5 | C9 | H91C | 108.9° | 109.5° |
| C5 | C9 | H92C | 108.9° | 109.5° |
| C5 | C6 | C7 | 113.9° | 109.2° |
| C5 | C6 | H61C | 108.4° | 109.5° |
| C5 | C6 | H62C | 108.4° | 109.5° |
| C4 | C3 | C2 | 110.3° | 109.3° |
| C3 | C4 | H41C | 108.4° | 109.5° |
| C3 | C4 | H42C | 108.4° | 109.5° |
| C4 | C3 | H31C | 109.2° | 109.5° |
| C4 | C3 | H32C | 109.3° | 109.5° |
| C3 | C2 | H21C | 108.8° | 109.4° |
| C3 | C2 | H22C | 108.8° | 109.4° |
| C2 | C3 | H31C | 109.3° | 109.5° |
| C2 | C3 | H32C | 109.2° | 109.5° |
| C9 | C8 | N2 | 112.0° | 109.5° |
| C8 | C9 | H91C | 108.9° | 109.5° |
| C8 | C9 | H92C | 108.9° | 109.5° |
| C9 | C8 | H81C | 108.9° | 109.5° |
| C9 | C8 | H82C | 108.8° | 109.5° |
| C8 | N2 | C7 | 112.0° | 111.2° |
| N2 | C8 | H81C | 108.8° | 109.4° |
| N2 | C8 | H82C | 108.8° | 109.4° |
| C8 | N2 | H2 | 108.9° | 111.0° |
| N2 | C7 | C6 | 114.0° | 109.5° |
| C7 | N2 | H2 | 108.8° | 111.0° |
| N2 | C7 | H71C | 108.3° | 109.4° |
| N2 | C7 | H72C | 108.3° | 109.5° |
| C7 | C6 | H61C | 108.4° | 109.5° |
| C7 | C6 | H62C | 108.4° | 109.6° |
| C6 | C7 | H71C | 108.3° | 109.4° |
| C6 | C7 | H72C | 108.3° | 109.5° |
| H101 | C10 | H102 | 109.5° | 109.4° |
| H21C | C2 | H22C | 109.5° | 109.4° |
| H41C | C4 | H42C | 109.5° | 109.6° |
| H91C | C9 | H92C | 109.5° | 109.6° |
| H61C | C6 | H62C | 109.4° | 109.5° |
| H31C | C3 | H32C | 109.5° | 109.5° |
| H81C | C8 | H82C | 109.4° | 109.4° |
| H71C | C7 | H72C | 109.5° | 109.4° |
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 | 0.0° | 0.0° |
| C12 | N3 | C11 | C13 | 0.3° | 0.0° |
| C12 | N3 | C11 | C1 | 175.8° | 179.9° |
| N3 | C12 | N4 | H4 | 180.0° | 179.9° |
| N4 | C12 | N3 | C11 | 0.2° | 0.0° |
| C12 | N4 | C13 | H4 | 180.0° | 179.9° |
| C12 | N4 | C13 | N5 | 176.1° | 179.9° |
| C12 | N4 | C13 | C11 | 0.2° | 0.0° |
| N3 | C11 | C13 | N4 | 0.4° | 0.0° |
| N3 | C11 | C13 | N5 | 176.0° | 179.9° |
| N3 | C11 | C13 | C1 | 176.8° | 180.0° |
| N3 | C11 | C1 | N | 174.2° | 179.9° |
| N3 | C11 | C1 | N1 | 4.6° | 0.0° |
| C11 | N3 | C12 | H12 | 179.8° | 179.7° |
| N4 | C13 | N5 | C11 | 175.6° | 179.8° |
| N4 | C13 | N5 | C | 175.4° | 179.9° |
| N4 | C13 | C11 | C1 | 177.2° | 179.9° |
| C13 | N4 | C12 | H12 | 179.9° | 179.8° |
| C13 | N5 | C | N | 1.1° | 0.0° |
| N5 | C13 | C11 | C1 | 0.8° | 0.1° |
| N5 | C13 | N4 | H4 | 3.9° | 0.2° |
| C13 | N5 | C | H | 178.9° | 180.0° |
| C11 | C13 | N5 | C | 0.3° | 0.0° |
| C13 | C11 | C1 | N | 1.2° | 0.0° |
| C13 | C11 | C1 | N1 | 180.0° | 180.0° |
| C11 | C13 | N4 | H4 | 179.8° | 180.0° |
| N5 | C | N | H | 180.0° | 180.0° |
| N5 | C | N | C1 | 0.7° | 0.0° |
| C | N | C1 | C11 | 0.6° | 0.0° |
| C | N | C1 | N1 | 179.4° | 180.0° |
| C11 | C1 | N | N1 | 178.8° | 180.0° |
| C11 | C1 | N1 | C10 | 6.0° | 180.0° |
| C11 | C1 | N1 | C2 | 177.2° | 55.8° |
| N | C1 | N1 | C10 | 175.1° | 0.1° |
| N | C1 | N1 | C2 | 1.7° | 124.2° |
| C1 | N | C | H | 179.3° | 180.0° |
| C1 | N1 | C10 | C2 | 177.0° | 124.1° |
| C1 | N1 | C10 | C5 | 119.8° | 174.3° |
| C1 | N1 | C2 | C3 | 121.0° | 174.1° |
| C1 | N1 | C10 | H101 | 0.6° | 65.7° |
| C1 | N1 | C10 | H102 | 120.0° | 54.3° |
| C1 | N1 | C2 | H21C | 118.6° | 54.1° |
| C1 | N1 | C2 | H22C | 0.6° | 65.9° |
| N1 | C10 | C5 | H101 | 120.3° | 120.0° |
| N1 | C10 | C5 | H102 | 120.3° | 120.0° |
| N1 | C10 | C5 | C4 | 53.8° | 59.1° |
| N1 | C10 | C5 | C9 | 172.5° | 61.0° |
| N1 | C10 | C5 | C6 | 68.5° | 179.1° |
| C10 | N1 | C2 | C3 | 56.2° | 61.7° |
| N1 | C10 | H101 | H102 | 119.1° | 120.0° |
| C10 | N1 | C2 | H21C | 64.2° | 178.3° |
| C10 | N1 | C2 | H22C | 176.6° | 58.3° |
| C2 | N1 | C10 | C5 | 57.3° | 61.6° |
| N1 | C2 | C3 | C4 | 53.1° | 59.2° |
| N1 | C2 | C3 | H21C | 120.4° | 120.0° |
| N1 | C2 | C3 | H22C | 120.4° | 120.0° |
| C2 | N1 | C10 | H101 | 177.6° | 58.4° |
| C2 | N1 | C10 | H102 | 63.0° | 178.4° |
| N1 | C2 | H21C | H22C | 118.7° | 120.0° |
| N1 | C2 | C3 | H31C | 67.0° | 179.1° |
| N1 | C2 | C3 | H32C | 173.3° | 60.7° |
| C10 | C5 | C4 | C9 | 118.8° | 120.1° |
| C10 | C5 | C4 | C6 | 121.0° | 120.1° |
| C10 | C5 | C9 | C6 | 119.5° | 120.1° |
| C10 | C5 | C4 | C3 | 53.6° | 57.6° |
| C10 | C5 | C9 | C8 | 174.1° | 177.7° |
| C10 | C5 | C6 | C7 | 169.0° | 177.6° |
| C5 | C10 | H101 | H102 | 119.0° | 119.9° |
| C10 | C5 | C4 | H41C | 174.2° | 62.3° |
| C10 | C5 | C4 | H42C | 67.1° | 177.4° |
| C10 | C5 | C9 | H91C | 53.8° | 57.7° |
| C10 | C5 | C9 | H92C | 65.6° | 62.5° |
| C10 | C5 | C6 | H61C | 70.3° | 62.4° |
| C10 | C5 | C6 | H62C | 48.3° | 57.7° |
| C4 | C5 | C9 | C6 | 122.1° | 120.0° |
| C5 | C4 | C3 | H41C | 120.7° | 119.9° |
| C5 | C4 | C3 | H42C | 120.7° | 119.9° |
| C5 | C4 | C3 | C2 | 53.1° | 57.6° |
| C4 | C5 | C9 | C8 | 67.5° | 62.4° |
| C4 | C5 | C6 | C7 | 70.7° | 62.4° |
| C4 | C5 | C10 | H101 | 174.1° | 60.9° |
| C4 | C5 | C10 | H102 | 66.5° | 179.1° |
| C5 | C4 | H41C | H42C | 118.0° | 120.2° |
| C4 | C5 | C9 | H91C | 172.1° | 177.7° |
| C4 | C5 | C9 | H92C | 52.8° | 57.5° |
| C4 | C5 | C6 | H61C | 50.0° | 57.5° |
| C4 | C5 | C6 | H62C | 168.7° | 177.6° |
| C5 | C4 | C3 | H31C | 67.1° | 177.6° |
| C5 | C4 | C3 | H32C | 173.2° | 62.3° |
| C9 | C5 | C4 | C3 | 172.4° | 62.5° |
| C5 | C9 | C8 | H91C | 120.3° | 120.0° |
| C5 | C9 | C8 | H92C | 120.3° | 119.9° |
| C5 | C9 | C8 | N2 | 58.9° | 59.1° |
| C9 | C5 | C6 | C7 | 49.7° | 57.6° |
| C9 | C5 | C10 | H101 | 67.2° | 179.0° |
| C9 | C5 | C10 | H102 | 52.2° | 59.1° |
| C9 | C5 | C4 | H41C | 66.9° | 177.6° |
| C9 | C5 | C4 | H42C | 51.8° | 57.4° |
| C5 | C9 | H91C | H92C | 119.0° | 120.2° |
| C9 | C5 | C6 | H61C | 170.4° | 177.5° |
| C9 | C5 | C6 | H62C | 70.9° | 62.4° |
| C5 | C9 | C8 | H81C | 179.3° | 179.1° |
| C5 | C9 | C8 | H82C | 61.5° | 60.9° |
| C6 | C5 | C4 | C3 | 67.4° | 177.7° |
| C6 | C5 | C9 | C8 | 54.5° | 57.6° |
| C5 | C6 | C7 | N2 | 48.6° | 59.1° |
| C5 | C6 | C7 | H61C | 120.7° | 119.9° |
| C5 | C6 | C7 | H62C | 120.7° | 119.9° |
| C6 | C5 | C10 | H101 | 51.8° | 59.1° |
| C6 | C5 | C10 | H102 | 171.2° | 60.8° |
| C6 | C5 | C4 | H41C | 53.3° | 57.8° |
| C6 | C5 | C4 | H42C | 172.0° | 62.5° |
| C6 | C5 | C9 | H91C | 65.8° | 62.3° |
| C6 | C5 | C9 | H92C | 174.9° | 177.5° |
| C5 | C6 | H61C | H62C | 118.0° | 120.1° |
| C5 | C6 | C7 | H71C | 169.3° | 179.1° |
| C5 | C6 | C7 | H72C | 72.1° | 61.0° |
| C4 | C3 | C2 | H31C | 120.1° | 119.9° |
| C4 | C3 | C2 | H32C | 120.1° | 119.9° |
| C4 | C3 | C2 | H21C | 67.3° | 179.2° |
| C4 | C3 | C2 | H22C | 173.5° | 60.8° |
| C3 | C4 | H41C | H42C | 118.0° | 120.1° |
| C4 | C3 | H31C | H32C | 119.6° | 120.1° |
| C3 | C2 | H21C | H22C | 118.8° | 119.9° |
| C2 | C3 | C4 | H41C | 173.8° | 62.3° |
| C2 | C3 | C4 | H42C | 67.5° | 177.5° |
| C2 | C3 | H31C | H32C | 119.6° | 120.1° |
| C9 | C8 | N2 | H81C | 120.4° | 120.1° |
| C9 | C8 | N2 | H82C | 120.4° | 120.0° |
| C9 | C8 | N2 | C7 | 55.2° | 61.7° |
| C8 | C9 | H91C | H92C | 119.0° | 120.0° |
| C9 | C8 | H81C | H82C | 118.8° | 120.0° |
| C9 | C8 | N2 | H2 | 65.2° | 62.4° |
| C8 | N2 | C7 | H2 | 120.4° | 124.1° |
| C8 | N2 | C7 | C6 | 50.2° | 61.8° |
| N2 | C8 | C9 | H91C | 61.4° | 60.9° |
| N2 | C8 | C9 | H92C | 179.2° | 179.0° |
| N2 | C8 | H81C | H82C | 118.8° | 119.9° |
| C8 | N2 | C7 | H71C | 170.9° | 178.3° |
| C8 | N2 | C7 | H72C | 70.5° | 58.3° |
| N2 | C7 | C6 | H71C | 120.7° | 120.0° |
| N2 | C7 | C6 | H72C | 120.7° | 120.1° |
| N2 | C7 | C6 | H61C | 169.3° | 179.0° |
| N2 | C7 | C6 | H62C | 72.1° | 60.8° |
| C7 | N2 | C8 | H81C | 175.6° | 178.2° |
| C7 | N2 | C8 | H82C | 65.2° | 58.3° |
| N2 | C7 | H71C | H72C | 117.9° | 120.0° |
| C7 | C6 | H61C | H62C | 118.0° | 120.2° |
| C6 | C7 | N2 | H2 | 70.2° | 62.3° |
| C6 | C7 | H71C | H72C | 117.9° | 120.0° |
| H12 | C12 | N4 | H4 | 0.1° | 0.3° |
| H21C | C2 | C3 | H31C | 172.6° | 60.8° |
| H21C | C2 | C3 | H32C | 52.9° | 59.3° |
| H22C | C2 | C3 | H31C | 53.4° | 59.1° |
| H22C | C2 | C3 | H32C | 66.3° | 179.2° |
| H41C | C4 | C3 | H31C | 53.6° | 57.6° |
| H41C | C4 | C3 | H32C | 66.1° | 177.7° |
| H42C | C4 | C3 | H31C | 172.3° | 62.5° |
| H42C | C4 | C3 | H32C | 52.6° | 57.5° |
| H91C | C9 | C8 | H81C | 59.0° | 59.2° |
| H91C | C9 | C8 | H82C | 178.2° | 179.2° |
| H92C | C9 | C8 | H81C | 60.4° | 60.9° |
| H92C | C9 | C8 | H82C | 58.8° | 59.0° |
| H61C | C6 | C7 | H71C | 70.1° | 61.0° |
| H61C | C6 | C7 | H72C | 48.6° | 59.0° |
| H62C | C6 | C7 | H71C | 48.6° | 59.1° |
| H62C | C6 | C7 | H72C | 167.3° | 179.1° |
| H81C | C8 | N2 | H2 | 55.2° | 57.7° |
| H82C | C8 | N2 | H2 | 174.4° | 177.6° |
| H2 | N2 | C7 | H71C | 50.5° | 57.7° |
| H2 | N2 | C7 | H72C | 169.1° | 177.6° |
