ZRL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.40Å | 1.38Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C12 | sing | 1.40Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.40Å | 1.42Å | Aromatic |
| C8 | C9 | doub | 1.34Å | 1.38Å | Aromatic |
| C14 | N15 | doub | 1.32Å | 1.34Å | Aromatic |
| C16 | N15 | sing | 1.32Å | 1.34Å | Aromatic |
| C12 | C9 | sing | 1.48Å | 1.45Å | |
| C7 | C11 | doub | 1.40Å | 1.37Å | Aromatic |
| C7 | C5 | sing | 1.43Å | 1.44Å | |
| C9 | S10 | sing | 1.76Å | 1.72Å | Aromatic |
| C11 | C2 | sing | 1.42Å | 1.39Å | |
| C11 | S10 | sing | 1.76Å | 1.72Å | Aromatic |
| C3 | C2 | doub | 1.35Å | 1.34Å | |
| C3 | N4 | sing | 1.36Å | 1.37Å | |
| C5 | N4 | sing | 1.34Å | 1.38Å | |
| C5 | O6 | doub | 1.22Å | 1.22Å | |
| C2 | BR1 | sing | 1.89Å | 1.87Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N4 | H4 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C12 | 119.4° | 119.0° |
| C13 | C14 | N15 | 124.6° | 120.9° |
| C14 | C13 | H13 | 120.3° | 120.5° |
| C13 | C14 | H14 | 117.7° | 119.6° |
| C13 | C12 | C17 | 117.8° | 118.1° |
| C13 | C12 | C9 | 120.6° | 120.9° |
| C12 | C13 | H13 | 120.3° | 120.5° |
| C16 | C17 | C12 | 118.1° | 119.0° |
| C17 | C16 | N15 | 126.1° | 120.9° |
| C16 | C17 | H17 | 121.0° | 120.5° |
| C17 | C16 | H16 | 116.9° | 119.5° |
| C17 | C12 | C9 | 121.6° | 120.9° |
| C12 | C17 | H17 | 120.9° | 120.5° |
| C7 | C8 | C9 | 113.5° | 115.6° |
| C8 | C7 | C11 | 112.4° | 112.7° |
| C8 | C7 | C5 | 127.9° | 129.4° |
| C7 | C8 | H8 | 123.3° | 122.2° |
| C8 | C9 | C12 | 128.4° | 124.7° |
| C8 | C9 | S10 | 110.1° | 110.6° |
| C9 | C8 | H8 | 123.2° | 122.2° |
| C14 | N15 | C16 | 114.0° | 122.0° |
| N15 | C14 | H14 | 117.7° | 119.5° |
| N15 | C16 | H16 | 116.9° | 119.5° |
| C12 | C9 | S10 | 121.5° | 124.7° |
| C11 | C7 | C5 | 119.6° | 117.9° |
| C7 | C11 | C2 | 124.7° | 119.3° |
| C7 | C11 | S10 | 111.2° | 109.6° |
| C7 | C5 | N4 | 113.4° | 120.2° |
| C7 | C5 | O6 | 122.1° | 119.9° |
| C9 | S10 | C11 | 92.8° | 91.5° |
| C2 | C11 | S10 | 124.1° | 131.1° |
| C11 | C2 | C3 | 114.9° | 120.1° |
| C11 | C2 | BR1 | 121.1° | 119.9° |
| C2 | C3 | N4 | 122.6° | 121.0° |
| C3 | C2 | BR1 | 124.0° | 120.0° |
| C2 | C3 | H3 | 118.7° | 119.5° |
| C3 | N4 | C5 | 124.7° | 121.5° |
| N4 | C3 | H3 | 118.7° | 119.5° |
| C3 | N4 | H4 | 117.6° | 119.2° |
| N4 | C5 | O6 | 124.5° | 119.9° |
| C5 | N4 | H4 | 117.7° | 119.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C12 | H13 | 180.0° | 179.9° |
| C14 | C13 | C12 | C17 | 0.1° | 0.3° |
| C13 | C14 | N15 | H14 | 180.0° | 180.0° |
| C13 | C14 | N15 | C16 | 0.0° | 0.0° |
| C14 | C13 | C12 | C9 | 179.9° | 180.0° |
| C13 | C12 | C17 | C16 | 0.1° | 0.6° |
| C13 | C12 | C17 | C9 | 180.0° | 179.7° |
| C13 | C12 | C9 | C8 | 7.5° | 180.0° |
| C12 | C13 | C14 | N15 | 0.0° | 0.0° |
| C13 | C12 | C9 | S10 | 173.2° | 0.0° |
| C12 | C13 | C14 | H14 | 180.0° | 180.0° |
| C13 | C12 | C17 | H17 | 179.9° | 180.0° |
| C16 | C17 | C12 | H17 | 180.0° | 179.5° |
| C17 | C16 | N15 | C14 | 0.0° | 0.3° |
| C17 | C16 | N15 | H16 | 180.0° | 179.6° |
| C16 | C17 | C12 | C9 | 179.9° | 179.7° |
| C17 | C12 | C9 | C8 | 172.5° | 0.3° |
| C12 | C17 | C16 | N15 | 0.1° | 0.6° |
| C17 | C12 | C9 | S10 | 6.8° | 179.7° |
| C17 | C12 | C13 | H13 | 179.9° | 179.8° |
| C12 | C17 | C16 | H16 | 179.9° | 179.8° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C12 | 179.1° | 180.0° |
| C8 | C7 | C11 | C5 | 179.9° | 179.9° |
| C7 | C8 | C9 | S10 | 0.2° | 0.0° |
| C8 | C7 | C11 | C2 | 180.0° | 180.0° |
| C8 | C7 | C11 | S10 | 0.4° | 0.0° |
| C8 | C7 | C5 | N4 | 180.0° | 180.0° |
| C8 | C7 | C5 | O6 | 0.4° | 0.1° |
| C8 | C9 | C12 | S10 | 179.3° | 180.0° |
| C9 | C8 | C7 | C11 | 0.1° | 0.0° |
| C9 | C8 | C7 | C5 | 179.9° | 179.9° |
| C8 | C9 | S10 | C11 | 0.4° | 0.0° |
| N15 | C14 | C13 | H13 | 180.0° | 179.9° |
| C14 | N15 | C16 | H16 | 180.0° | 179.9° |
| C16 | N15 | C14 | H14 | 180.0° | 180.0° |
| N15 | C16 | C17 | H17 | 179.9° | 179.9° |
| C12 | C9 | S10 | C11 | 179.0° | 180.0° |
| C9 | C12 | C13 | H13 | 0.1° | 0.1° |
| C9 | C12 | C17 | H17 | 0.1° | 0.2° |
| C12 | C9 | C8 | H8 | 0.9° | 0.0° |
| C7 | C11 | S10 | C9 | 0.4° | 0.0° |
| C7 | C11 | C2 | S10 | 179.6° | 180.0° |
| C7 | C11 | C2 | C3 | 0.0° | 0.0° |
| C11 | C7 | C5 | N4 | 0.1° | 0.1° |
| C11 | C7 | C5 | O6 | 179.7° | 180.0° |
| C7 | C11 | C2 | BR1 | 179.8° | 180.0° |
| C11 | C7 | C8 | H8 | 179.9° | 180.0° |
| C5 | C7 | C11 | C2 | 0.0° | 0.1° |
| C5 | C7 | C11 | S10 | 179.6° | 179.9° |
| C7 | C5 | N4 | C3 | 0.2° | 0.0° |
| C7 | C5 | N4 | O6 | 179.5° | 179.9° |
| C5 | C7 | C8 | H8 | 0.1° | 0.1° |
| C7 | C5 | N4 | H4 | 179.8° | 180.0° |
| C9 | S10 | C11 | C2 | 179.9° | 180.0° |
| S10 | C9 | C8 | H8 | 179.8° | 180.0° |
| C11 | C2 | C3 | BR1 | 179.8° | 180.0° |
| C11 | C2 | C3 | N4 | 0.1° | 0.0° |
| C11 | C2 | C3 | H3 | 179.9° | 179.7° |
| S10 | C11 | C2 | C3 | 179.6° | 180.0° |
| S10 | C11 | C2 | BR1 | 0.2° | 0.0° |
| C2 | C3 | N4 | H3 | 180.0° | 179.7° |
| C2 | C3 | N4 | C5 | 0.3° | 0.0° |
| C2 | C3 | N4 | H4 | 179.8° | 180.0° |
| C3 | N4 | C5 | H4 | 180.0° | 180.0° |
| C3 | N4 | C5 | O6 | 179.8° | 179.9° |
| N4 | C3 | C2 | BR1 | 179.6° | 180.0° |
| C5 | N4 | C3 | H3 | 179.7° | 179.7° |
| O6 | C5 | N4 | H4 | 0.3° | 0.1° |
| BR1 | C2 | C3 | H3 | 0.4° | 0.3° |
| H13 | C13 | C14 | H14 | 0.0° | 0.1° |
| H17 | C17 | C16 | H16 | 0.1° | 0.3° |
| H3 | C3 | N4 | H4 | 0.2° | 0.3° |
