9K3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C | C1 | sing | 1.36Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.36Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | N | sing | 1.34Å | 1.35Å | Aromatic |
| C2 | C3 | sing | 1.42Å | 1.50Å | Aromatic |
| N | C7 | doub | 1.31Å | 1.35Å | Aromatic |
| C3 | C6 | sing | 1.46Å | 1.41Å | Aromatic |
| C7 | N1 | sing | 1.39Å | 1.35Å | |
| C7 | C8 | sing | 1.41Å | 1.47Å | Aromatic |
| C6 | C8 | doub | 1.40Å | 1.46Å | Aromatic |
| C6 | N3 | sing | 1.37Å | 1.35Å | Aromatic |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C8 | N2 | sing | 1.36Å | 1.33Å | Aromatic |
| C13 | N3 | sing | 1.46Å | 1.47Å | |
| C13 | C14 | sing | 1.53Å | 1.56Å | |
| N3 | C9 | sing | 1.36Å | 1.36Å | Aromatic |
| C11 | N4 | sing | 1.47Å | 1.47Å | |
| O | C14 | sing | 1.43Å | 1.43Å | |
| N2 | C9 | doub | 1.30Å | 1.34Å | Aromatic |
| C14 | C16 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.51Å | 1.50Å | |
| N4 | C10 | sing | 1.47Å | 1.47Å | |
| C | H1 | sing | 1.08Å | 1.08Å | |
| O | H2 | sing | 0.97Å | 0.95Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C4 | H19 | sing | 1.08Å | 1.08Å | |
| C5 | H20 | sing | 1.08Å | 1.08Å | |
| N1 | H21 | sing | 0.97Å | 1.00Å | |
| N1 | H22 | sing | 0.97Å | 1.00Å | |
| N4 | H23 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C | C1 | 121.5° | 121.1° |
| C | C5 | C4 | 120.7° | 120.7° |
| C5 | C | H1 | 119.3° | 119.5° |
| C | C5 | H20 | 119.7° | 119.7° |
| C | C1 | C2 | 119.4° | 119.9° |
| C1 | C | H1 | 119.3° | 119.5° |
| C | C1 | H3 | 120.3° | 120.1° |
| C5 | C4 | C3 | 121.3° | 119.7° |
| C5 | C4 | H19 | 119.3° | 120.2° |
| C4 | C5 | H20 | 119.6° | 119.7° |
| C1 | C2 | N | 118.8° | 121.0° |
| C1 | C2 | C3 | 119.8° | 118.9° |
| C2 | C1 | H3 | 120.3° | 120.0° |
| C4 | C3 | C2 | 117.3° | 119.8° |
| C4 | C3 | C6 | 124.6° | 121.8° |
| C3 | C4 | H19 | 119.4° | 120.1° |
| N | C2 | C3 | 121.3° | 120.1° |
| C2 | N | C7 | 122.2° | 122.8° |
| C2 | C3 | C6 | 118.1° | 118.4° |
| N | C7 | N1 | 123.2° | 119.1° |
| N | C7 | C8 | 120.2° | 121.8° |
| C3 | C6 | C8 | 118.9° | 117.9° |
| C3 | C6 | N3 | 135.3° | 135.5° |
| N1 | C7 | C8 | 116.6° | 119.1° |
| C7 | N1 | H21 | 109.5° | 120.0° |
| C7 | N1 | H22 | 109.5° | 119.9° |
| C7 | C8 | C6 | 119.3° | 119.0° |
| C7 | C8 | N2 | 133.4° | 134.2° |
| C8 | C6 | N3 | 105.8° | 106.6° |
| C6 | C8 | N2 | 107.3° | 106.8° |
| C6 | N3 | C13 | 129.0° | 126.4° |
| C6 | N3 | C9 | 107.6° | 107.3° |
| C12 | C11 | N4 | 109.4° | 109.5° |
| C12 | C11 | H6 | 109.5° | 109.4° |
| C12 | C11 | H7 | 109.5° | 109.5° |
| C11 | C12 | H8 | 109.5° | 109.5° |
| C11 | C12 | H9 | 109.5° | 109.5° |
| C11 | C12 | H10 | 109.5° | 109.5° |
| C8 | N2 | C9 | 108.2° | 109.5° |
| N3 | C13 | C14 | 108.7° | 109.4° |
| C13 | N3 | C9 | 123.3° | 126.4° |
| N3 | C13 | H11 | 109.7° | 109.5° |
| N3 | C13 | H12 | 109.7° | 109.5° |
| C13 | C14 | O | 109.6° | 109.5° |
| C13 | C14 | C16 | 109.6° | 109.4° |
| C13 | C14 | C15 | 119.5° | 109.5° |
| C14 | C13 | H11 | 109.7° | 109.5° |
| C14 | C13 | H12 | 109.7° | 109.5° |
| N3 | C9 | N2 | 111.2° | 109.8° |
| N3 | C9 | C10 | 128.3° | 125.1° |
| C11 | N4 | C10 | 113.5° | 111.0° |
| N4 | C11 | H6 | 109.5° | 109.5° |
| N4 | C11 | H7 | 109.5° | 109.5° |
| C11 | N4 | H23 | 108.5° | 111.0° |
| O | C14 | C16 | 109.4° | 109.5° |
| O | C14 | C15 | 101.5° | 109.5° |
| C14 | O | H2 | 109.5° | 114.0° |
| N2 | C9 | C10 | 120.6° | 125.1° |
| C16 | C14 | C15 | 106.8° | 109.5° |
| C14 | C16 | H16 | 109.5° | 109.5° |
| C14 | C16 | H17 | 109.5° | 109.5° |
| C14 | C16 | H18 | 109.5° | 109.5° |
| C14 | C15 | H13 | 109.5° | 109.5° |
| C14 | C15 | H14 | 109.4° | 109.5° |
| C14 | C15 | H15 | 109.5° | 109.5° |
| C9 | C10 | N4 | 111.1° | 109.5° |
| C9 | C10 | H4 | 109.0° | 109.4° |
| C9 | C10 | H5 | 109.1° | 109.5° |
| N4 | C10 | H4 | 109.1° | 109.5° |
| N4 | C10 | H5 | 109.1° | 109.5° |
| C10 | N4 | H23 | 108.4° | 111.0° |
| H4 | C10 | H5 | 109.4° | 109.5° |
| H6 | C11 | H7 | 109.5° | 109.5° |
| H8 | C12 | H9 | 109.5° | 109.5° |
| H8 | C12 | H10 | 109.5° | 109.4° |
| H9 | C12 | H10 | 109.5° | 109.5° |
| H11 | C13 | H12 | 109.4° | 109.5° |
| H13 | C15 | H14 | 109.5° | 109.4° |
| H13 | C15 | H15 | 109.5° | 109.5° |
| H14 | C15 | H15 | 109.5° | 109.4° |
| H16 | C16 | H17 | 109.5° | 109.5° |
| H16 | C16 | H18 | 109.5° | 109.5° |
| H17 | C16 | H18 | 109.4° | 109.4° |
| H21 | N1 | H22 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C | C1 | H1 | 180.0° | 179.9° |
| C | C5 | C4 | H20 | 180.0° | 179.9° |
| C5 | C | C1 | C2 | 0.0° | 0.1° |
| C | C5 | C4 | C3 | 0.6° | 0.0° |
| C5 | C | C1 | H3 | 180.0° | 180.0° |
| C | C5 | C4 | H19 | 179.4° | 179.9° |
| C1 | C | C5 | C4 | 0.3° | 0.1° |
| C | C1 | C2 | H3 | 180.0° | 179.9° |
| C | C1 | C2 | N | 180.0° | 179.9° |
| C | C1 | C2 | C3 | 0.0° | 0.0° |
| C1 | C | C5 | H20 | 179.7° | 180.0° |
| C5 | C4 | C3 | H19 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.6° | 0.1° |
| C5 | C4 | C3 | C6 | 179.9° | 180.0° |
| C4 | C5 | C | H1 | 179.7° | 180.0° |
| C1 | C2 | C3 | C4 | 0.3° | 0.0° |
| C1 | C2 | N | C3 | 180.0° | 179.9° |
| C1 | C2 | N | C7 | 179.9° | 180.0° |
| C1 | C2 | C3 | C6 | 179.6° | 180.0° |
| C2 | C1 | C | H1 | 180.0° | 180.0° |
| C4 | C3 | C2 | N | 179.7° | 180.0° |
| C4 | C3 | C2 | C6 | 179.3° | 179.9° |
| C4 | C3 | C6 | C8 | 179.7° | 180.0° |
| C4 | C3 | C6 | N3 | 0.2° | 0.0° |
| C3 | C4 | C5 | H20 | 179.4° | 179.9° |
| N | C2 | C3 | C6 | 0.4° | 0.1° |
| C2 | N | C7 | N1 | 179.4° | 180.0° |
| C2 | N | C7 | C8 | 0.5° | 0.1° |
| N | C2 | C1 | H3 | 0.0° | 0.1° |
| C3 | C2 | N | C7 | 0.1° | 0.0° |
| C2 | C3 | C6 | C8 | 0.4° | 0.1° |
| C2 | C3 | C6 | N3 | 179.4° | 179.9° |
| C3 | C2 | C1 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | H19 | 179.4° | 180.0° |
| N | C7 | N1 | C8 | 179.9° | 180.0° |
| N | C7 | C8 | C6 | 0.5° | 0.1° |
| N | C7 | C8 | N2 | 179.2° | 179.9° |
| N | C7 | N1 | H21 | 0.0° | 0.0° |
| N | C7 | N1 | H22 | 120.0° | 180.0° |
| C3 | C6 | C8 | C7 | 0.0° | 0.0° |
| C3 | C6 | C8 | N3 | 179.9° | 180.0° |
| C3 | C6 | C8 | N2 | 179.8° | 180.0° |
| C3 | C6 | N3 | C13 | 2.7° | 0.0° |
| C3 | C6 | N3 | C9 | 179.9° | 180.0° |
| C6 | C3 | C4 | H19 | 0.1° | 0.0° |
| N1 | C7 | C8 | C6 | 179.5° | 180.0° |
| N1 | C7 | C8 | N2 | 0.8° | 0.0° |
| C7 | N1 | H21 | H22 | 120.0° | 180.0° |
| C7 | C8 | C6 | N2 | 179.8° | 180.0° |
| C7 | C8 | C6 | N3 | 179.9° | 180.0° |
| C7 | C8 | N2 | C9 | 179.8° | 180.0° |
| C8 | C7 | N1 | H21 | 179.9° | 180.0° |
| C8 | C7 | N1 | H22 | 60.0° | 0.0° |
| C8 | C6 | N3 | C13 | 177.4° | 180.0° |
| C8 | C6 | N3 | C9 | 0.3° | 0.0° |
| C6 | C8 | N2 | C9 | 0.4° | 0.0° |
| N3 | C6 | C8 | N2 | 0.1° | 0.0° |
| C6 | N3 | C13 | C9 | 176.7° | 180.0° |
| C6 | N3 | C13 | C14 | 89.2° | 90.0° |
| C6 | N3 | C9 | N2 | 0.6° | 0.0° |
| C6 | N3 | C9 | C10 | 179.9° | 180.0° |
| C6 | N3 | C13 | H11 | 150.9° | 30.0° |
| C6 | N3 | C13 | H12 | 30.7° | 150.0° |
| C12 | C11 | N4 | H6 | 120.0° | 119.9° |
| C12 | C11 | N4 | H7 | 120.0° | 120.1° |
| C12 | C11 | N4 | C10 | 179.6° | 180.0° |
| C12 | C11 | H6 | H7 | 120.1° | 120.0° |
| C11 | C12 | H8 | H9 | 120.0° | 120.0° |
| C11 | C12 | H8 | H10 | 120.0° | 119.9° |
| C11 | C12 | H9 | H10 | 120.0° | 120.0° |
| C12 | C11 | N4 | H23 | 59.0° | 56.1° |
| C8 | N2 | C9 | N3 | 0.6° | 0.0° |
| C8 | N2 | C9 | C10 | 180.0° | 180.0° |
| N3 | C13 | C14 | H11 | 119.9° | 120.0° |
| N3 | C13 | C14 | H12 | 119.9° | 120.0° |
| N3 | C13 | C14 | O | 64.5° | 65.0° |
| C13 | N3 | C9 | N2 | 177.9° | 180.0° |
| N3 | C13 | C14 | C16 | 175.4° | 175.0° |
| N3 | C13 | C14 | C15 | 51.8° | 55.0° |
| C13 | N3 | C9 | C10 | 2.8° | 0.0° |
| N3 | C13 | H11 | H12 | 120.3° | 120.0° |
| C14 | C13 | N3 | C9 | 87.5° | 90.0° |
| C13 | C14 | O | C16 | 120.2° | 119.9° |
| C13 | C14 | O | C15 | 127.2° | 120.0° |
| C13 | C14 | C16 | C15 | 130.8° | 120.0° |
| C13 | C14 | O | H2 | 180.0° | 180.0° |
| C14 | C13 | H11 | H12 | 120.4° | 120.1° |
| C13 | C14 | C15 | H13 | 180.0° | 180.0° |
| C13 | C14 | C15 | H14 | 60.0° | 60.0° |
| C13 | C14 | C15 | H15 | 60.0° | 60.0° |
| C13 | C14 | C16 | H16 | 180.0° | 60.0° |
| C13 | C14 | C16 | H17 | 60.0° | 60.0° |
| C13 | C14 | C16 | H18 | 60.0° | 180.0° |
| N3 | C9 | N2 | C10 | 179.4° | 180.0° |
| N3 | C9 | C10 | N4 | 57.1° | 90.0° |
| N3 | C9 | C10 | H4 | 63.1° | 30.0° |
| N3 | C9 | C10 | H5 | 177.4° | 150.0° |
| C9 | N3 | C13 | H11 | 32.4° | 150.0° |
| C9 | N3 | C13 | H12 | 152.6° | 30.0° |
| C11 | N4 | C10 | C9 | 40.8° | 180.0° |
| C11 | N4 | C10 | H23 | 120.6° | 124.0° |
| C11 | N4 | C10 | H4 | 161.1° | 60.0° |
| C11 | N4 | C10 | H5 | 79.4° | 60.0° |
| N4 | C11 | H6 | H7 | 120.0° | 120.0° |
| N4 | C11 | C12 | H8 | 180.0° | 180.0° |
| N4 | C11 | C12 | H9 | 60.0° | 60.0° |
| N4 | C11 | C12 | H10 | 60.0° | 60.1° |
| O | C14 | C16 | C15 | 109.1° | 120.1° |
| O | C14 | C13 | H11 | 175.6° | 175.0° |
| O | C14 | C13 | H12 | 55.3° | 54.9° |
| O | C14 | C15 | H13 | 59.5° | 60.0° |
| O | C14 | C15 | H14 | 60.5° | 180.0° |
| O | C14 | C15 | H15 | 179.5° | 60.0° |
| O | C14 | C16 | H16 | 59.8° | 59.9° |
| O | C14 | C16 | H17 | 179.8° | 180.0° |
| O | C14 | C16 | H18 | 60.2° | 60.1° |
| N2 | C9 | C10 | N4 | 122.1° | 90.0° |
| N2 | C9 | C10 | H4 | 117.6° | 150.0° |
| N2 | C9 | C10 | H5 | 1.9° | 30.0° |
| C16 | C14 | O | H2 | 59.8° | 60.1° |
| C16 | C14 | C13 | H11 | 55.5° | 55.1° |
| C16 | C14 | C13 | H12 | 64.7° | 65.0° |
| C16 | C14 | C15 | H13 | 55.1° | 60.0° |
| C16 | C14 | C15 | H14 | 175.1° | 60.0° |
| C16 | C14 | C15 | H15 | 65.0° | 180.0° |
| C14 | C16 | H16 | H17 | 120.0° | 120.0° |
| C14 | C16 | H16 | H18 | 120.0° | 120.0° |
| C14 | C16 | H17 | H18 | 120.0° | 120.0° |
| C15 | C14 | O | H2 | 52.8° | 60.0° |
| C15 | C14 | C13 | H11 | 68.1° | 65.0° |
| C15 | C14 | C13 | H12 | 171.6° | 175.0° |
| C14 | C15 | H13 | H14 | 120.0° | 120.0° |
| C14 | C15 | H13 | H15 | 120.0° | 120.1° |
| C14 | C15 | H14 | H15 | 120.0° | 120.1° |
| C15 | C14 | C16 | H16 | 49.2° | 180.0° |
| C15 | C14 | C16 | H17 | 70.8° | 60.0° |
| C15 | C14 | C16 | H18 | 169.3° | 60.0° |
| C9 | C10 | N4 | H4 | 120.2° | 119.9° |
| C9 | C10 | N4 | H5 | 120.3° | 120.0° |
| C9 | C10 | H4 | H5 | 119.2° | 120.0° |
| C9 | C10 | N4 | H23 | 161.4° | 56.0° |
| N4 | C10 | H4 | H5 | 119.2° | 120.0° |
| C10 | N4 | C11 | H6 | 60.4° | 60.0° |
| C10 | N4 | C11 | H7 | 59.7° | 60.0° |
| H1 | C | C1 | H3 | 0.0° | 0.1° |
| H1 | C | C5 | H20 | 0.3° | 0.1° |
| H4 | C10 | N4 | H23 | 78.3° | 64.0° |
| H5 | C10 | N4 | H23 | 41.2° | 176.0° |
| H6 | C11 | C12 | H8 | 60.0° | 60.0° |
| H6 | C11 | C12 | H9 | 60.0° | 60.0° |
| H6 | C11 | C12 | H10 | 180.0° | 180.0° |
| H6 | C11 | N4 | H23 | 179.0° | 176.0° |
| H7 | C11 | C12 | H8 | 60.1° | 60.0° |
| H7 | C11 | C12 | H9 | 179.9° | 180.0° |
| H7 | C11 | C12 | H10 | 60.0° | 59.9° |
| H7 | C11 | N4 | H23 | 60.9° | 64.0° |
| H8 | C12 | H9 | H10 | 120.0° | 120.0° |
| H13 | C15 | H14 | H15 | 120.0° | 120.0° |
| H16 | C16 | H17 | H18 | 120.0° | 120.0° |
| H19 | C4 | C5 | H20 | 0.6° | 0.0° |
