ZRK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.35Å | 1.34Å | |
| C1 | N3 | sing | 1.36Å | 1.38Å | |
| C2 | C3 | sing | 1.41Å | 1.40Å | |
| C3 | C4 | doub | 1.40Å | 1.37Å | Aromatic |
| C3 | O10 | sing | 1.34Å | 1.36Å | Aromatic |
| C4 | C5 | sing | 1.42Å | 1.43Å | |
| C4 | C9 | sing | 1.42Å | 1.42Å | Aromatic |
| C5 | O8 | doub | 1.22Å | 1.22Å | |
| C5 | N3 | sing | 1.35Å | 1.39Å | |
| O10 | C11 | sing | 1.35Å | 1.37Å | Aromatic |
| C11 | C12 | sing | 1.48Å | 1.44Å | |
| C11 | C9 | doub | 1.36Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.38Å | Aromatic |
| C12 | C17 | doub | 1.40Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | N15 | sing | 1.32Å | 1.34Å | Aromatic |
| N15 | C16 | doub | 1.32Å | 1.34Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N3 | 122.5° | 121.6° |
| C1 | C2 | C3 | 114.6° | 119.8° |
| C2 | C1 | H1 | 118.8° | 119.3° |
| C1 | C2 | H2 | 122.7° | 120.1° |
| C1 | N3 | C5 | 125.2° | 121.2° |
| N3 | C1 | H1 | 118.7° | 119.2° |
| C1 | N3 | H3 | 117.4° | 119.4° |
| C2 | C3 | C4 | 124.6° | 118.7° |
| C2 | C3 | O10 | 126.7° | 133.7° |
| C3 | C2 | H2 | 122.7° | 120.1° |
| C4 | C3 | O10 | 108.7° | 107.6° |
| C3 | C4 | C5 | 120.8° | 119.2° |
| C3 | C4 | C9 | 108.2° | 106.5° |
| C3 | O10 | C11 | 107.6° | 109.8° |
| C5 | C4 | C9 | 131.0° | 134.4° |
| C4 | C5 | O8 | 122.0° | 120.3° |
| C4 | C5 | N3 | 112.3° | 119.5° |
| C4 | C9 | C11 | 104.9° | 106.7° |
| C4 | C9 | H9 | 127.5° | 126.6° |
| O8 | C5 | N3 | 125.7° | 120.2° |
| C5 | N3 | H3 | 117.4° | 119.4° |
| O10 | C11 | C12 | 116.3° | 125.3° |
| O10 | C11 | C9 | 110.5° | 109.4° |
| C12 | C11 | C9 | 133.2° | 125.3° |
| C11 | C12 | C13 | 121.0° | 120.9° |
| C11 | C12 | C17 | 120.5° | 120.9° |
| C11 | C9 | H9 | 127.5° | 126.7° |
| C13 | C12 | C17 | 118.5° | 118.1° |
| C12 | C13 | C14 | 118.3° | 119.0° |
| C12 | C13 | H13 | 120.9° | 120.5° |
| C12 | C17 | C16 | 118.4° | 119.0° |
| C12 | C17 | H17 | 120.8° | 120.5° |
| C13 | C14 | N15 | 125.0° | 120.9° |
| C14 | C13 | H13 | 120.8° | 120.5° |
| C13 | C14 | H14 | 117.5° | 119.5° |
| C14 | N15 | C16 | 115.0° | 122.1° |
| N15 | C14 | H14 | 117.5° | 119.5° |
| N15 | C16 | C17 | 124.9° | 120.9° |
| N15 | C16 | H16 | 117.6° | 119.6° |
| C16 | C17 | H17 | 120.8° | 120.5° |
| C17 | C16 | H16 | 117.6° | 119.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N3 | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C1 | C2 | C3 | O10 | 179.8° | 180.0° |
| C2 | C1 | N3 | C5 | 0.0° | 0.0° |
| C2 | C1 | N3 | H3 | 180.0° | 180.0° |
| N3 | C1 | C2 | C3 | 0.1° | 0.0° |
| C1 | N3 | C5 | C4 | 0.2° | 0.0° |
| C1 | N3 | C5 | O8 | 179.7° | 180.0° |
| C1 | N3 | C5 | H3 | 180.0° | 179.9° |
| N3 | C1 | C2 | H2 | 179.9° | 180.0° |
| C2 | C3 | C4 | O10 | 179.9° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C2 | C3 | C4 | C9 | 179.9° | 180.0° |
| C2 | C3 | O10 | C11 | 180.0° | 180.0° |
| C3 | C2 | C1 | H1 | 179.9° | 179.7° |
| C3 | C4 | C5 | C9 | 179.7° | 179.9° |
| C3 | C4 | C5 | O8 | 179.6° | 180.0° |
| C3 | C4 | C5 | N3 | 0.3° | 0.0° |
| C4 | C3 | O10 | C11 | 0.1° | 0.0° |
| C3 | C4 | C9 | C11 | 0.2° | 0.0° |
| C4 | C3 | C2 | H2 | 179.9° | 180.0° |
| C3 | C4 | C9 | H9 | 179.8° | 180.0° |
| O10 | C3 | C4 | C5 | 180.0° | 180.0° |
| O10 | C3 | C4 | C9 | 0.2° | 0.0° |
| C3 | O10 | C11 | C12 | 179.3° | 180.0° |
| C3 | O10 | C11 | C9 | 0.0° | 0.0° |
| O10 | C3 | C2 | H2 | 0.2° | 0.0° |
| C4 | C5 | O8 | N3 | 179.9° | 180.0° |
| C5 | C4 | C9 | C11 | 180.0° | 180.0° |
| C4 | C5 | N3 | H3 | 179.8° | 180.0° |
| C5 | C4 | C9 | H9 | 0.1° | 0.1° |
| C9 | C4 | C5 | O8 | 0.1° | 0.1° |
| C9 | C4 | C5 | N3 | 180.0° | 180.0° |
| C4 | C9 | C11 | O10 | 0.1° | 0.0° |
| C4 | C9 | C11 | C12 | 179.2° | 180.0° |
| C4 | C9 | C11 | H9 | 180.0° | 180.0° |
| O8 | C5 | N3 | H3 | 0.3° | 0.1° |
| C5 | N3 | C1 | H1 | 180.0° | 179.7° |
| O10 | C11 | C12 | C9 | 179.1° | 179.9° |
| O10 | C11 | C12 | C13 | 7.6° | 0.1° |
| O10 | C11 | C12 | C17 | 172.9° | 179.8° |
| O10 | C11 | C9 | H9 | 179.9° | 180.0° |
| C11 | C12 | C13 | C17 | 179.5° | 179.7° |
| C11 | C12 | C13 | C14 | 179.5° | 179.8° |
| C11 | C12 | C17 | C16 | 179.6° | 179.9° |
| C12 | C11 | C9 | H9 | 0.8° | 0.0° |
| C11 | C12 | C13 | H13 | 0.5° | 0.1° |
| C11 | C12 | C17 | H17 | 0.4° | 0.1° |
| C9 | C11 | C12 | C13 | 171.5° | 180.0° |
| C9 | C11 | C12 | C17 | 8.0° | 0.3° |
| C12 | C13 | C14 | H13 | 180.0° | 179.7° |
| C12 | C13 | C14 | N15 | 0.0° | 0.6° |
| C13 | C12 | C17 | C16 | 0.1° | 0.3° |
| C13 | C12 | C17 | H17 | 179.9° | 179.7° |
| C12 | C13 | C14 | H14 | 180.0° | 179.7° |
| C17 | C12 | C13 | C14 | 0.0° | 0.6° |
| C12 | C17 | C16 | N15 | 0.2° | 0.0° |
| C12 | C17 | C16 | H17 | 180.0° | 180.0° |
| C17 | C12 | C13 | H13 | 180.0° | 179.8° |
| C12 | C17 | C16 | H16 | 179.8° | 180.0° |
| C13 | C14 | N15 | H14 | 180.0° | 179.8° |
| C13 | C14 | N15 | C16 | 0.2° | 0.3° |
| C14 | N15 | C16 | C17 | 0.3° | 0.0° |
| N15 | C14 | C13 | H13 | 179.9° | 179.7° |
| C14 | N15 | C16 | H16 | 179.7° | 180.0° |
| N15 | C16 | C17 | H16 | 180.0° | 180.0° |
| N15 | C16 | C17 | H17 | 179.8° | 180.0° |
| C16 | N15 | C14 | H14 | 179.9° | 180.0° |
| H1 | C1 | C2 | H2 | 0.1° | 0.3° |
| H1 | C1 | N3 | H3 | 0.0° | 0.2° |
| H13 | C13 | C14 | H14 | 0.0° | 0.0° |
| H17 | C17 | C16 | H16 | 0.2° | 0.0° |
