KZC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C11 | doub | 1.22Å | 1.24Å | |
| C11 | N2 | sing | 1.34Å | 1.37Å | |
| C11 | C10 | sing | 1.46Å | 1.43Å | |
| N2 | C12 | sing | 1.38Å | 1.39Å | |
| C10 | C9 | doub | 1.37Å | 1.36Å | |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C17 | sing | 1.41Å | 1.41Å | Aromatic |
| C9 | C17 | sing | 1.47Å | 1.46Å | |
| C9 | C | sing | 1.48Å | 1.49Å | |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.40Å | 1.40Å | Aromatic |
| C | O | doub | 1.21Å | 1.23Å | |
| C | N | sing | 1.35Å | 1.33Å | |
| C14 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| N | C1 | sing | 1.46Å | 1.46Å | |
| C16 | C15 | sing | 1.37Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C2 | N1 | sing | 1.47Å | 1.45Å | |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | N1 | sing | 1.40Å | 1.39Å | |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C11 | N2 | 120.2° | 119.5° |
| O1 | C11 | C10 | 123.6° | 119.5° |
| N2 | C11 | C10 | 116.0° | 121.0° |
| C11 | N2 | C12 | 124.3° | 121.3° |
| C11 | N2 | H11 | 117.9° | 119.3° |
| C11 | C10 | C9 | 122.8° | 119.5° |
| C11 | C10 | H7 | 118.6° | 120.2° |
| N2 | C12 | C13 | 120.6° | 120.4° |
| N2 | C12 | C17 | 119.4° | 120.3° |
| C12 | N2 | H11 | 117.9° | 119.4° |
| C10 | C9 | C17 | 119.7° | 118.5° |
| C10 | C9 | C | 119.3° | 120.8° |
| C9 | C10 | H7 | 118.6° | 120.3° |
| C13 | C12 | C17 | 120.0° | 119.4° |
| C12 | C13 | C14 | 119.7° | 119.8° |
| C12 | C13 | H8 | 120.2° | 120.1° |
| C12 | C17 | C9 | 117.7° | 119.5° |
| C12 | C17 | C16 | 119.3° | 119.8° |
| C17 | C9 | C | 120.8° | 120.8° |
| C9 | C17 | C16 | 123.0° | 120.7° |
| C9 | C | O | 121.4° | 120.0° |
| C9 | C | N | 116.5° | 120.0° |
| C13 | C14 | C15 | 120.6° | 120.6° |
| C14 | C13 | H8 | 120.2° | 120.1° |
| C13 | C14 | H17 | 119.7° | 119.7° |
| C17 | C16 | C15 | 119.9° | 119.8° |
| C17 | C16 | H16 | 120.0° | 120.1° |
| O | C | N | 122.0° | 120.0° |
| C | N | C1 | 122.0° | 120.0° |
| C | N | H10 | 119.0° | 120.0° |
| C14 | C15 | C16 | 120.5° | 120.5° |
| C14 | C15 | H9 | 119.8° | 119.8° |
| C15 | C14 | H17 | 119.7° | 119.7° |
| N | C1 | C2 | 111.2° | 109.5° |
| C1 | N | H10 | 119.0° | 120.0° |
| N | C1 | H12 | 109.1° | 109.5° |
| N | C1 | H13 | 109.0° | 109.5° |
| C16 | C15 | H9 | 119.8° | 119.7° |
| C15 | C16 | H16 | 120.1° | 120.1° |
| C8 | C7 | C6 | 120.3° | 120.1° |
| C7 | C8 | C3 | 120.0° | 119.9° |
| C8 | C7 | H5 | 119.9° | 119.9° |
| C7 | C8 | H6 | 120.0° | 120.0° |
| C7 | C6 | C5 | 119.9° | 120.2° |
| C7 | C6 | H4 | 120.1° | 119.9° |
| C6 | C7 | H5 | 119.8° | 120.0° |
| C8 | C3 | N1 | 120.8° | 120.0° |
| C8 | C3 | C4 | 119.5° | 119.8° |
| C3 | C8 | H6 | 120.0° | 120.1° |
| C1 | C2 | N1 | 111.4° | 109.5° |
| C2 | C1 | H12 | 109.0° | 109.5° |
| C2 | C1 | H13 | 109.0° | 109.5° |
| C1 | C2 | H14 | 109.0° | 109.5° |
| C1 | C2 | H15 | 109.0° | 109.5° |
| C2 | N1 | C3 | 123.9° | 120.0° |
| C2 | N1 | H1 | 105.8° | 120.0° |
| N1 | C2 | H14 | 109.0° | 109.4° |
| N1 | C2 | H15 | 109.0° | 109.4° |
| C6 | C5 | C4 | 120.4° | 120.0° |
| C6 | C5 | H3 | 119.8° | 120.0° |
| C5 | C6 | H4 | 120.1° | 119.9° |
| N1 | C3 | C4 | 119.7° | 120.1° |
| C3 | N1 | H1 | 105.8° | 120.0° |
| C3 | C4 | C5 | 119.9° | 120.0° |
| C3 | C4 | H2 | 120.1° | 120.0° |
| C5 | C4 | H2 | 120.0° | 120.0° |
| C4 | C5 | H3 | 119.8° | 120.0° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| H14 | C2 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C11 | N2 | C10 | 174.9° | 180.0° |
| O1 | C11 | N2 | C12 | 171.3° | 179.4° |
| O1 | C11 | C10 | C9 | 171.4° | 180.0° |
| O1 | C11 | C10 | H7 | 8.6° | 0.2° |
| O1 | C11 | N2 | H11 | 8.6° | 0.3° |
| C11 | N2 | C12 | H11 | 180.0° | 179.1° |
| N2 | C11 | C10 | C9 | 3.3° | 0.0° |
| C11 | N2 | C12 | C13 | 179.4° | 179.2° |
| C11 | N2 | C12 | C17 | 0.6° | 0.8° |
| N2 | C11 | C10 | H7 | 176.7° | 179.8° |
| C10 | C11 | N2 | C12 | 3.6° | 0.6° |
| C11 | C10 | C9 | H7 | 180.0° | 179.8° |
| C11 | C10 | C9 | C17 | 0.2° | 0.2° |
| C11 | C10 | C9 | C | 175.9° | 179.7° |
| C10 | C11 | N2 | H11 | 176.5° | 179.7° |
| N2 | C12 | C13 | C17 | 180.0° | 180.0° |
| N2 | C12 | C17 | C9 | 2.7° | 0.6° |
| N2 | C12 | C13 | C14 | 179.4° | 180.0° |
| N2 | C12 | C17 | C16 | 178.2° | 179.4° |
| N2 | C12 | C13 | H8 | 0.6° | 1.2° |
| C10 | C9 | C17 | C12 | 2.9° | 0.0° |
| C10 | C9 | C17 | C | 175.7° | 179.9° |
| C10 | C9 | C17 | C16 | 178.0° | 180.0° |
| C10 | C9 | C | O | 100.4° | 173.8° |
| C10 | C9 | C | N | 82.0° | 6.2° |
| C13 | C12 | C17 | C9 | 177.4° | 179.5° |
| C12 | C13 | C14 | H8 | 180.0° | 178.8° |
| C13 | C12 | C17 | C16 | 1.8° | 0.5° |
| C12 | C13 | C14 | C15 | 0.7° | 1.2° |
| C13 | C12 | N2 | H11 | 0.6° | 0.1° |
| C12 | C13 | C14 | H17 | 179.3° | 178.9° |
| C12 | C17 | C9 | C16 | 179.1° | 180.0° |
| C12 | C17 | C9 | C | 172.8° | 180.0° |
| C17 | C12 | C13 | C14 | 0.5° | 0.0° |
| C12 | C17 | C16 | C15 | 1.8° | 0.0° |
| C17 | C12 | C13 | H8 | 179.5° | 178.8° |
| C17 | C12 | N2 | H11 | 179.4° | 179.9° |
| C12 | C17 | C16 | H16 | 178.2° | 180.0° |
| C17 | C9 | C | O | 75.3° | 6.1° |
| C17 | C9 | C | N | 102.3° | 173.8° |
| C9 | C17 | C16 | C15 | 177.3° | 180.0° |
| C17 | C9 | C10 | H7 | 179.8° | 180.0° |
| C9 | C17 | C16 | H16 | 2.7° | 0.0° |
| C | C9 | C17 | C16 | 6.3° | 0.0° |
| C9 | C | O | N | 177.5° | 180.0° |
| C9 | C | N | C1 | 176.5° | 174.9° |
| C | C9 | C10 | H7 | 4.1° | 0.1° |
| C9 | C | N | H10 | 3.5° | 5.2° |
| C13 | C14 | C15 | H17 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.7° | 1.8° |
| C13 | C14 | C15 | H9 | 179.3° | 179.4° |
| C17 | C16 | C15 | C14 | 0.6° | 1.2° |
| C17 | C16 | C15 | H16 | 180.0° | 180.0° |
| C17 | C16 | C15 | H9 | 179.4° | 180.0° |
| O | C | N | C1 | 1.1° | 5.0° |
| O | C | N | H10 | 178.9° | 174.9° |
| C | N | C1 | H10 | 180.0° | 179.9° |
| C | N | C1 | C2 | 150.0° | 180.0° |
| C | N | C1 | H12 | 89.7° | 60.0° |
| C | N | C1 | H13 | 29.7° | 59.9° |
| C14 | C15 | C16 | H9 | 180.0° | 178.8° |
| C15 | C14 | C13 | H8 | 179.3° | 180.0° |
| C14 | C15 | C16 | H16 | 179.4° | 178.9° |
| N | C1 | C2 | H12 | 120.3° | 120.0° |
| N | C1 | C2 | H13 | 120.3° | 120.0° |
| N | C1 | C2 | N1 | 75.2° | 180.0° |
| N | C1 | H12 | H13 | 119.2° | 120.0° |
| N | C1 | C2 | H14 | 164.6° | 60.1° |
| N | C1 | C2 | H15 | 45.1° | 60.0° |
| C16 | C15 | C14 | H17 | 179.3° | 178.3° |
| C8 | C7 | C6 | H5 | 180.0° | 179.8° |
| C7 | C8 | C3 | H6 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 0.7° | 0.0° |
| C7 | C8 | C3 | N1 | 177.6° | 179.9° |
| C7 | C8 | C3 | C4 | 1.4° | 0.4° |
| C8 | C7 | C6 | H4 | 179.3° | 180.0° |
| C6 | C7 | C8 | C3 | 0.4° | 0.2° |
| C7 | C6 | C5 | H4 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 0.6° | 0.0° |
| C7 | C6 | C5 | H3 | 179.4° | 180.0° |
| C6 | C7 | C8 | H6 | 179.7° | 180.0° |
| C8 | C3 | N1 | C2 | 3.2° | 179.7° |
| C8 | C3 | N1 | C4 | 179.0° | 179.5° |
| C8 | C3 | C4 | C5 | 1.4° | 0.4° |
| C8 | C3 | N1 | H1 | 118.8° | 0.0° |
| C8 | C3 | C4 | H2 | 178.6° | 179.8° |
| C3 | C8 | C7 | H5 | 179.7° | 179.9° |
| C1 | C2 | N1 | H14 | 120.3° | 120.0° |
| C1 | C2 | N1 | H15 | 120.3° | 120.0° |
| C1 | C2 | N1 | C3 | 160.0° | 179.7° |
| C1 | C2 | N1 | H1 | 38.0° | 0.1° |
| C2 | C1 | N | H10 | 30.0° | 0.1° |
| C2 | C1 | H12 | H13 | 119.2° | 120.0° |
| C1 | C2 | H14 | H15 | 119.1° | 120.1° |
| C2 | N1 | C3 | H1 | 122.0° | 179.6° |
| C2 | N1 | C3 | C4 | 177.8° | 0.8° |
| N1 | C2 | C1 | H12 | 45.1° | 60.0° |
| N1 | C2 | C1 | H13 | 164.6° | 60.0° |
| N1 | C2 | H14 | H15 | 119.1° | 119.9° |
| C6 | C5 | C4 | C3 | 0.4° | 0.2° |
| C6 | C5 | C4 | H3 | 180.0° | 180.0° |
| C6 | C5 | C4 | H2 | 179.6° | 180.0° |
| C5 | C6 | C7 | H5 | 179.3° | 179.7° |
| N1 | C3 | C4 | C5 | 177.6° | 180.0° |
| N1 | C3 | C4 | H2 | 2.4° | 0.2° |
| N1 | C3 | C8 | H6 | 2.4° | 0.2° |
| C3 | N1 | C2 | H14 | 79.7° | 59.7° |
| C3 | N1 | C2 | H15 | 39.7° | 60.3° |
| C3 | C4 | C5 | H2 | 180.0° | 179.8° |
| C4 | C3 | N1 | H1 | 60.2° | 179.6° |
| C3 | C4 | C5 | H3 | 179.6° | 179.8° |
| C4 | C3 | C8 | H6 | 178.6° | 179.7° |
| C4 | C5 | C6 | H4 | 179.3° | 180.0° |
| H1 | N1 | C2 | H14 | 158.3° | 119.9° |
| H1 | N1 | C2 | H15 | 82.2° | 120.1° |
| H2 | C4 | C5 | H3 | 0.4° | 0.0° |
| H3 | C5 | C6 | H4 | 0.7° | 0.0° |
| H4 | C6 | C7 | H5 | 0.7° | 0.3° |
| H5 | C7 | C8 | H6 | 0.3° | 0.2° |
| H8 | C13 | C14 | H17 | 0.7° | 0.1° |
| H9 | C15 | C16 | H16 | 0.6° | 0.0° |
| H9 | C15 | C14 | H17 | 0.7° | 0.5° |
| H10 | N | C1 | H12 | 90.3° | 120.0° |
| H10 | N | C1 | H13 | 150.3° | 120.0° |
| H12 | C1 | C2 | H14 | 75.2° | 59.9° |
| H12 | C1 | C2 | H15 | 165.4° | 180.0° |
| H13 | C1 | C2 | H14 | 44.3° | 179.9° |
| H13 | C1 | C2 | H15 | 75.1° | 60.0° |
