15I
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 | 1.35Å | Aromatic |
| N3 | C11 | sing | 1.35Å | 1.39Å | Aromatic |
| N4 | C13 | sing | 1.37Å | 1.37Å | 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 | 1.40Å | 1.43Å | 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 | C8 | sing | 1.53Å | 1.58Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C8 | N2 | sing | 1.47Å | 1.50Å | |
| N2 | C7 | sing | 1.47Å | 1.47Å | |
| C7 | C6 | sing | 1.53Å | 1.57Å | |
| 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 | |
| C8 | H81C | sing | 1.09Å | 1.10Å | |
| C8 | H82C | sing | 1.09Å | 1.10Å | |
| C5 | H51C | sing | 1.09Å | 1.10Å | |
| C5 | H52C | 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 | |
| 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 | 113.9° | 110.0° |
| C12 | N3 | C11 | 103.6° | 109.4° |
| N3 | C12 | H12 | 123.1° | 125.0° |
| C12 | N4 | C13 | 106.4° | 107.4° |
| N4 | C12 | H12 | 123.0° | 125.0° |
| C12 | N4 | H4 | 126.8° | 126.2° |
| N3 | C11 | C13 | 110.1° | 107.1° |
| N3 | C11 | C1 | 138.7° | 134.7° |
| N4 | C13 | N5 | 127.4° | 134.9° |
| N4 | C13 | C11 | 105.9° | 106.0° |
| C13 | N4 | H4 | 126.8° | 126.3° |
| N5 | C13 | C11 | 126.7° | 119.0° |
| C13 | N5 | C | 114.2° | 120.7° |
| C13 | C11 | C1 | 111.0° | 118.2° |
| N5 | C | N | 128.6° | 122.4° |
| N5 | C | H | 115.7° | 118.7° |
| C | N | C1 | 113.6° | 121.2° |
| N | C | H | 115.7° | 118.8° |
| C11 | C1 | N | 125.9° | 118.4° |
| C11 | C1 | N1 | 122.4° | 120.8° |
| N | C1 | N1 | 111.7° | 120.8° |
| C1 | N1 | C10 | 124.8° | 111.0° |
| C1 | N1 | C2 | 122.8° | 111.0° |
| C10 | N1 | C2 | 111.5° | 111.2° |
| N1 | C10 | C9 | 109.0° | 109.5° |
| N1 | C10 | H101 | 109.6° | 109.4° |
| N1 | C10 | H102 | 109.6° | 109.5° |
| N1 | C2 | C3 | 113.0° | 109.5° |
| N1 | C2 | H21C | 108.6° | 109.4° |
| N1 | C2 | H22C | 108.6° | 109.5° |
| C10 | C9 | C4 | 113.5° | 109.3° |
| C9 | C10 | H101 | 109.6° | 109.5° |
| C9 | C10 | H102 | 109.6° | 109.5° |
| C10 | C9 | H91C | 108.5° | 109.5° |
| C10 | C9 | H92C | 108.5° | 109.5° |
| C9 | C4 | C3 | 108.8° | 109.3° |
| C9 | C4 | C8 | 108.4° | 109.5° |
| C9 | C4 | C5 | 113.0° | 109.5° |
| C4 | C9 | H91C | 108.5° | 109.5° |
| C4 | C9 | H92C | 108.5° | 109.5° |
| C3 | C4 | C8 | 107.3° | 109.6° |
| C3 | C4 | C5 | 110.6° | 109.6° |
| C4 | C3 | C2 | 114.7° | 109.3° |
| C4 | C3 | H31C | 108.2° | 109.5° |
| C4 | C3 | H32C | 108.1° | 109.5° |
| C8 | C4 | C5 | 108.5° | 109.4° |
| C4 | C8 | N2 | 113.1° | 109.5° |
| C4 | C8 | H81C | 108.6° | 109.5° |
| C4 | C8 | H82C | 108.6° | 109.5° |
| C4 | C5 | C6 | 114.0° | 109.2° |
| C4 | C5 | H51C | 108.3° | 109.5° |
| C4 | C5 | H52C | 108.3° | 109.6° |
| C3 | C2 | H21C | 108.6° | 109.5° |
| C3 | C2 | H22C | 108.6° | 109.5° |
| C2 | C3 | H31C | 108.2° | 109.5° |
| C2 | C3 | H32C | 108.2° | 109.6° |
| C8 | N2 | C7 | 115.0° | 111.2° |
| N2 | C8 | H81C | 108.5° | 109.5° |
| N2 | C8 | H82C | 108.6° | 109.4° |
| C8 | N2 | H2 | 108.1° | 111.0° |
| N2 | C7 | C6 | 109.5° | 109.5° |
| C7 | N2 | H2 | 108.1° | 111.0° |
| N2 | C7 | H71C | 109.5° | 109.4° |
| N2 | C7 | H72C | 109.5° | 109.5° |
| C7 | C6 | C5 | 113.6° | 109.3° |
| C6 | C7 | H71C | 109.4° | 109.5° |
| C6 | C7 | H72C | 109.5° | 109.5° |
| C7 | C6 | H61C | 108.4° | 109.5° |
| C7 | C6 | H62C | 108.4° | 109.5° |
| C6 | C5 | H51C | 108.4° | 109.5° |
| C6 | C5 | H52C | 108.3° | 109.5° |
| C5 | C6 | H61C | 108.4° | 109.6° |
| C5 | C6 | H62C | 108.4° | 109.5° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H21C | C2 | H22C | 109.5° | 109.5° |
| H91C | C9 | H92C | 109.5° | 109.5° |
| H31C | C3 | H32C | 109.4° | 109.5° |
| H81C | C8 | H82C | 109.5° | 109.5° |
| H51C | C5 | H52C | 109.5° | 109.6° |
| H71C | C7 | H72C | 109.5° | 109.5° |
| H61C | C6 | H62C | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C12 | N4 | H12 | 180.0° | 179.7° |
| N3 | C12 | N4 | C13 | 1.2° | 0.0° |
| C12 | N3 | C11 | C13 | 1.7° | 0.0° |
| C12 | N3 | C11 | C1 | 174.1° | 180.0° |
| N3 | C12 | N4 | H4 | 178.8° | 179.9° |
| N4 | C12 | N3 | C11 | 1.8° | 0.0° |
| C12 | N4 | C13 | H4 | 180.0° | 179.9° |
| C12 | N4 | C13 | N5 | 177.7° | 179.9° |
| C12 | N4 | C13 | C11 | 0.0° | 0.0° |
| N3 | C11 | C13 | N4 | 1.1° | 0.0° |
| N3 | C11 | C13 | N5 | 178.8° | 179.9° |
| N3 | C11 | C13 | C1 | 177.1° | 180.0° |
| N3 | C11 | C1 | N | 176.0° | 180.0° |
| N3 | C11 | C1 | N1 | 1.7° | 0.1° |
| C11 | N3 | C12 | H12 | 178.2° | 179.7° |
| N4 | C13 | N5 | C11 | 177.2° | 179.9° |
| N4 | C13 | N5 | C | 175.3° | 179.9° |
| N4 | C13 | C11 | C1 | 176.0° | 180.0° |
| C13 | N4 | C12 | H12 | 178.8° | 179.7° |
| C13 | N5 | C | N | 0.5° | 0.0° |
| N5 | C13 | C11 | C1 | 1.7° | 0.1° |
| N5 | C13 | N4 | H4 | 2.4° | 0.0° |
| C13 | N5 | C | H | 179.5° | 180.0° |
| C11 | C13 | N5 | C | 1.9° | 0.1° |
| C13 | C11 | C1 | N | 0.2° | 0.1° |
| C13 | C11 | C1 | N1 | 177.5° | 179.9° |
| C11 | C13 | N4 | H4 | 179.9° | 179.9° |
| N5 | C | N | H | 180.0° | 180.0° |
| N5 | C | N | C1 | 0.8° | 0.0° |
| C | N | C1 | C11 | 0.9° | 0.0° |
| C | N | C1 | N1 | 178.8° | 180.0° |
| C11 | C1 | N | N1 | 177.9° | 180.0° |
| C11 | C1 | N1 | C10 | 1.3° | 180.0° |
| C11 | C1 | N1 | C2 | 169.5° | 55.8° |
| N | C1 | N1 | C10 | 179.3° | 0.0° |
| N | C1 | N1 | C2 | 12.5° | 124.2° |
| C1 | N | C | H | 179.2° | 180.0° |
| C1 | N1 | C10 | C2 | 169.3° | 124.1° |
| C1 | N1 | C10 | C9 | 107.9° | 174.2° |
| C1 | N1 | C2 | C3 | 112.8° | 174.1° |
| C1 | N1 | C10 | H101 | 12.1° | 65.9° |
| C1 | N1 | C10 | H102 | 132.2° | 54.1° |
| C1 | N1 | C2 | H21C | 126.6° | 54.1° |
| C1 | N1 | C2 | H22C | 7.7° | 65.9° |
| N1 | C10 | C9 | H101 | 119.9° | 120.0° |
| N1 | C10 | C9 | H102 | 119.9° | 120.0° |
| N1 | C10 | C9 | C4 | 59.7° | 59.1° |
| C10 | N1 | C2 | C3 | 56.7° | 61.8° |
| N1 | C10 | H101 | H102 | 120.2° | 120.0° |
| C10 | N1 | C2 | H21C | 63.8° | 178.2° |
| C10 | N1 | C2 | H22C | 177.3° | 58.2° |
| N1 | C10 | C9 | H91C | 60.9° | 179.0° |
| N1 | C10 | C9 | H92C | 179.7° | 60.9° |
| C2 | N1 | C10 | C9 | 61.5° | 61.8° |
| N1 | C2 | C3 | C4 | 48.4° | 59.1° |
| N1 | C2 | C3 | H21C | 120.5° | 120.0° |
| N1 | C2 | C3 | H22C | 120.5° | 120.0° |
| C2 | N1 | C10 | H101 | 178.6° | 58.2° |
| C2 | N1 | C10 | H102 | 58.5° | 178.2° |
| N1 | C2 | H21C | H22C | 118.4° | 120.0° |
| N1 | C2 | C3 | H31C | 72.4° | 179.0° |
| N1 | C2 | C3 | H32C | 169.1° | 60.9° |
| C10 | C9 | C4 | H91C | 120.6° | 120.0° |
| C10 | C9 | C4 | H92C | 120.6° | 119.9° |
| C10 | C9 | C4 | C3 | 50.1° | 57.5° |
| C10 | C9 | C4 | C8 | 166.5° | 62.5° |
| C10 | C9 | C4 | C5 | 73.2° | 177.6° |
| C9 | C10 | H101 | H102 | 120.2° | 120.0° |
| C10 | C9 | H91C | H92C | 118.2° | 120.1° |
| C9 | C4 | C3 | C8 | 117.1° | 120.0° |
| C9 | C4 | C3 | C5 | 124.7° | 120.0° |
| C9 | C4 | C8 | C5 | 123.0° | 120.0° |
| C9 | C4 | C3 | C2 | 43.9° | 57.6° |
| C9 | C4 | C8 | N2 | 71.6° | 60.9° |
| C9 | C4 | C5 | C6 | 70.7° | 62.5° |
| C4 | C9 | C10 | H101 | 179.6° | 60.9° |
| C4 | C9 | C10 | H102 | 60.2° | 179.1° |
| C4 | C9 | H91C | H92C | 118.2° | 120.1° |
| C9 | C4 | C3 | H31C | 76.9° | 177.5° |
| C9 | C4 | C3 | H32C | 164.7° | 62.5° |
| C9 | C4 | C8 | H81C | 167.9° | 179.0° |
| C9 | C4 | C8 | H82C | 49.0° | 59.0° |
| C9 | C4 | C5 | H51C | 50.0° | 57.4° |
| C9 | C4 | C5 | H52C | 168.7° | 177.6° |
| C3 | C4 | C8 | C5 | 119.6° | 120.1° |
| C4 | C3 | C2 | H31C | 120.8° | 119.9° |
| C4 | C3 | C2 | H32C | 120.8° | 120.0° |
| C3 | C4 | C8 | N2 | 171.0° | 179.2° |
| C3 | C4 | C5 | C6 | 167.0° | 177.7° |
| C4 | C3 | C2 | H21C | 72.1° | 179.1° |
| C4 | C3 | C2 | H22C | 168.9° | 60.9° |
| C3 | C4 | C9 | H91C | 70.5° | 177.5° |
| C3 | C4 | C9 | H92C | 170.7° | 62.4° |
| C4 | C3 | H31C | H32C | 117.6° | 120.1° |
| C3 | C4 | C8 | H81C | 50.5° | 59.2° |
| C3 | C4 | C8 | H82C | 68.4° | 60.8° |
| C3 | C4 | C5 | H51C | 72.3° | 62.4° |
| C3 | C4 | C5 | H52C | 46.4° | 57.8° |
| C8 | C4 | C3 | C2 | 161.0° | 62.4° |
| C4 | C8 | N2 | H81C | 120.5° | 120.0° |
| C4 | C8 | N2 | H82C | 120.5° | 120.0° |
| C4 | C8 | N2 | C7 | 57.0° | 61.7° |
| C8 | C4 | C5 | C6 | 49.6° | 57.6° |
| C8 | C4 | C9 | H91C | 45.9° | 57.5° |
| C8 | C4 | C9 | H92C | 72.9° | 177.6° |
| C8 | C4 | C3 | H31C | 40.2° | 57.5° |
| C8 | C4 | C3 | H32C | 78.2° | 177.6° |
| C4 | C8 | H81C | H82C | 118.3° | 120.0° |
| C8 | C4 | C5 | H51C | 170.2° | 177.4° |
| C8 | C4 | C5 | H52C | 71.1° | 62.4° |
| C4 | C8 | N2 | H2 | 177.7° | 174.3° |
| C5 | C4 | C3 | C2 | 80.8° | 177.6° |
| C5 | C4 | C8 | N2 | 51.5° | 59.1° |
| C4 | C5 | C6 | C7 | 51.2° | 57.6° |
| C4 | C5 | C6 | H51C | 120.7° | 119.9° |
| C4 | C5 | C6 | H52C | 120.7° | 120.0° |
| C5 | C4 | C9 | H91C | 166.2° | 62.4° |
| C5 | C4 | C9 | H92C | 47.4° | 57.6° |
| C5 | C4 | C3 | H31C | 158.4° | 62.5° |
| C5 | C4 | C3 | H32C | 40.0° | 57.5° |
| C5 | C4 | C8 | H81C | 69.1° | 60.9° |
| C5 | C4 | C8 | H82C | 172.0° | 179.1° |
| C4 | C5 | H51C | H52C | 117.9° | 120.2° |
| C4 | C5 | C6 | H61C | 171.8° | 177.5° |
| C4 | C5 | C6 | H62C | 69.5° | 62.4° |
| C3 | C2 | H21C | H22C | 118.4° | 120.1° |
| C2 | C3 | H31C | H32C | 117.6° | 120.1° |
| C8 | N2 | C7 | H2 | 120.8° | 124.1° |
| C8 | N2 | C7 | C6 | 54.1° | 61.7° |
| N2 | C8 | H81C | H82C | 118.4° | 119.9° |
| C8 | N2 | C7 | H71C | 65.9° | 58.2° |
| C8 | N2 | C7 | H72C | 174.1° | 178.2° |
| N2 | C7 | C6 | H71C | 120.0° | 119.9° |
| N2 | C7 | C6 | H72C | 120.0° | 120.0° |
| N2 | C7 | C6 | C5 | 50.9° | 59.1° |
| C7 | N2 | C8 | H81C | 63.6° | 58.3° |
| C7 | N2 | C8 | H82C | 177.5° | 178.3° |
| N2 | C7 | H71C | H72C | 120.0° | 119.9° |
| N2 | C7 | C6 | H61C | 171.5° | 179.1° |
| N2 | C7 | C6 | H62C | 69.8° | 60.8° |
| C7 | C6 | C5 | H61C | 120.6° | 119.9° |
| C7 | C6 | C5 | H62C | 120.6° | 119.9° |
| C7 | C6 | C5 | H51C | 171.8° | 177.5° |
| C7 | C6 | C5 | H52C | 69.5° | 62.4° |
| C6 | C7 | N2 | H2 | 174.9° | 174.2° |
| C6 | C7 | H71C | H72C | 120.0° | 120.0° |
| C7 | C6 | H61C | H62C | 118.1° | 120.0° |
| C6 | C5 | H51C | H52C | 117.9° | 120.1° |
| C5 | C6 | C7 | H71C | 69.2° | 60.8° |
| C5 | C6 | C7 | H72C | 170.9° | 179.2° |
| C5 | C6 | H61C | H62C | 118.1° | 120.2° |
| H12 | C12 | N4 | H4 | 1.2° | 0.2° |
| H101 | C10 | C9 | H91C | 59.0° | 59.0° |
| H101 | C10 | C9 | H92C | 59.8° | 179.2° |
| H102 | C10 | C9 | H91C | 179.2° | 61.0° |
| H102 | C10 | C9 | H92C | 60.3° | 59.1° |
| H21C | C2 | C3 | H31C | 167.1° | 61.0° |
| H21C | C2 | C3 | H32C | 48.6° | 59.1° |
| H22C | C2 | C3 | H31C | 48.1° | 59.0° |
| H22C | C2 | C3 | H32C | 70.3° | 179.1° |
| H81C | C8 | N2 | H2 | 57.2° | 65.7° |
| H82C | C8 | N2 | H2 | 61.7° | 54.3° |
| H51C | C5 | C6 | H61C | 67.5° | 62.6° |
| H51C | C5 | C6 | H62C | 51.2° | 57.5° |
| H52C | C5 | C6 | H61C | 51.1° | 57.5° |
| H52C | C5 | C6 | H62C | 169.9° | 177.7° |
| H2 | N2 | C7 | H71C | 54.9° | 65.8° |
| H2 | N2 | C7 | H72C | 65.1° | 54.1° |
| H71C | C7 | C6 | H61C | 51.5° | 59.2° |
| H71C | C7 | C6 | H62C | 170.2° | 179.2° |
| H72C | C7 | C6 | H61C | 68.5° | 60.8° |
| H72C | C7 | C6 | H62C | 50.2° | 59.2° |
