OAX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C5 | sing | 1.53Å | 1.51Å | |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| O3 | C4 | doub | 1.21Å | 1.23Å | |
| C5 | N2 | sing | 1.46Å | 1.47Å | |
| C6 | C8 | sing | 1.53Å | 1.52Å | |
| C4 | N2 | sing | 1.35Å | 1.33Å | |
| N2 | C9 | sing | 1.46Å | 1.46Å | |
| O4 | C10 | doub | 1.22Å | 1.22Å | |
| C15 | C16 | doub | 1.38Å | 1.37Å | Aromatic |
| C15 | C11 | sing | 1.40Å | 1.37Å | Aromatic |
| C16 | C12 | sing | 1.38Å | 1.36Å | Aromatic |
| C10 | C11 | sing | 1.48Å | 1.49Å | |
| C10 | N3 | sing | 1.35Å | 1.32Å | |
| C11 | C14 | doub | 1.40Å | 1.38Å | Aromatic |
| C9 | N3 | sing | 1.47Å | 1.43Å | |
| C12 | CL1 | sing | 1.74Å | 1.79Å | |
| C12 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| N3 | H11 | sing | 0.97Å | 1.00Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C7 | C6 | 123.7° | 117.5° |
| C5 | C7 | C8 | 114.2° | 117.5° |
| C7 | C5 | N2 | 111.7° | 109.5° |
| C7 | C5 | H2 | 108.9° | 109.4° |
| C7 | C5 | H3 | 108.9° | 109.5° |
| C5 | C7 | H4 | 115.9° | 115.5° |
| C6 | C7 | C8 | 59.2° | 60.0° |
| C7 | C6 | C8 | 60.6° | 60.0° |
| C6 | C7 | H4 | 115.5° | 117.5° |
| C7 | C6 | H7 | 119.9° | 117.5° |
| C7 | C6 | H8 | 119.9° | 117.5° |
| C7 | C8 | C6 | 60.2° | 60.0° |
| C8 | C7 | H4 | 115.4° | 117.5° |
| C7 | C8 | H5 | 120.0° | 117.5° |
| C7 | C8 | H6 | 120.0° | 117.5° |
| O3 | C4 | N2 | 119.2° | 120.0° |
| O3 | C4 | H1 | 120.4° | 120.0° |
| C5 | N2 | C4 | 124.8° | 120.0° |
| C5 | N2 | C9 | 115.8° | 120.1° |
| N2 | C5 | H2 | 108.9° | 109.5° |
| N2 | C5 | H3 | 108.9° | 109.5° |
| C6 | C8 | H5 | 120.0° | 117.5° |
| C6 | C8 | H6 | 120.0° | 117.5° |
| C8 | C6 | H7 | 119.9° | 117.5° |
| C8 | C6 | H8 | 119.9° | 117.5° |
| C4 | N2 | C9 | 119.4° | 119.9° |
| N2 | C4 | H1 | 120.4° | 119.9° |
| N2 | C9 | N3 | 111.1° | 109.5° |
| N2 | C9 | H9 | 109.1° | 109.5° |
| N2 | C9 | H10 | 109.1° | 109.5° |
| O4 | C10 | C11 | 117.2° | 119.9° |
| O4 | C10 | N3 | 121.9° | 120.0° |
| C16 | C15 | C11 | 120.6° | 119.9° |
| C15 | C16 | C12 | 120.7° | 120.2° |
| C16 | C15 | H12 | 119.7° | 120.1° |
| C15 | C16 | H13 | 119.7° | 119.9° |
| C15 | C11 | C10 | 116.2° | 120.1° |
| C15 | C11 | C14 | 119.8° | 119.7° |
| C11 | C15 | H12 | 119.7° | 120.0° |
| C16 | C12 | CL1 | 116.5° | 119.9° |
| C16 | C12 | C13 | 119.8° | 120.3° |
| C12 | C16 | H13 | 119.7° | 120.0° |
| C11 | C10 | N3 | 120.9° | 120.0° |
| C10 | C11 | C14 | 124.0° | 120.2° |
| C10 | N3 | C9 | 123.9° | 120.0° |
| C10 | N3 | H11 | 118.0° | 120.0° |
| C11 | C14 | C13 | 119.0° | 119.9° |
| C11 | C14 | H15 | 120.5° | 120.0° |
| N3 | C9 | H9 | 109.1° | 109.4° |
| N3 | C9 | H10 | 109.1° | 109.5° |
| C9 | N3 | H11 | 118.0° | 120.0° |
| CL1 | C12 | C13 | 123.7° | 119.8° |
| C12 | C13 | C14 | 120.1° | 120.1° |
| C12 | C13 | H14 | 120.0° | 120.0° |
| C14 | C13 | H14 | 119.9° | 119.9° |
| C13 | C14 | H15 | 120.5° | 120.1° |
| H2 | C5 | H3 | 109.5° | 109.5° |
| H5 | C8 | H6 | 109.5° | 115.6° |
| H7 | C6 | H8 | 109.5° | 115.6° |
| H9 | C9 | H10 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C7 | C6 | C8 | 100.2° | 107.5° |
| C5 | C7 | C6 | H4 | 154.2° | 144.9° |
| C5 | C7 | C8 | H4 | 138.1° | 145.1° |
| C7 | C5 | N2 | H2 | 120.3° | 119.9° |
| C7 | C5 | N2 | H3 | 120.3° | 120.1° |
| C7 | C5 | N2 | C4 | 67.5° | 90.1° |
| C7 | C5 | N2 | C9 | 112.0° | 90.0° |
| C7 | C5 | H2 | H3 | 119.0° | 120.0° |
| C5 | C7 | C8 | H5 | 134.3° | 145.0° |
| C5 | C7 | C8 | H6 | 6.6° | 0.1° |
| C5 | C7 | C6 | H7 | 9.4° | 0.1° |
| C5 | C7 | C6 | H8 | 150.2° | 145.0° |
| C6 | C7 | C8 | H4 | 105.8° | 107.5° |
| C6 | C7 | C5 | N2 | 4.5° | 175.0° |
| C7 | C6 | C8 | H7 | 109.6° | 107.5° |
| C7 | C6 | C8 | H8 | 109.6° | 107.5° |
| C6 | C7 | C5 | H2 | 124.8° | 65.0° |
| C6 | C7 | C5 | H3 | 115.8° | 55.0° |
| C6 | C7 | C8 | H5 | 109.5° | 107.5° |
| C6 | C7 | C8 | H6 | 109.5° | 107.5° |
| C7 | C6 | H7 | H8 | 144.4° | 145.7° |
| C8 | C7 | C5 | N2 | 63.5° | 116.3° |
| C8 | C7 | C5 | H2 | 56.8° | 3.6° |
| C8 | C7 | C5 | H3 | 176.1° | 123.6° |
| C7 | C8 | H5 | H6 | 144.6° | 145.6° |
| O3 | C4 | N2 | C5 | 9.5° | 179.7° |
| O3 | C4 | N2 | H1 | 180.0° | 179.8° |
| O3 | C4 | N2 | C9 | 171.0° | 0.2° |
| C5 | N2 | C4 | C9 | 179.5° | 180.0° |
| C5 | N2 | C9 | N3 | 105.3° | 90.0° |
| C5 | N2 | C4 | H1 | 170.5° | 0.0° |
| N2 | C5 | H2 | H3 | 119.0° | 120.0° |
| N2 | C5 | C7 | H4 | 158.6° | 29.4° |
| C5 | N2 | C9 | H9 | 134.4° | 30.0° |
| C5 | N2 | C9 | H10 | 15.0° | 150.0° |
| C6 | C8 | H5 | H6 | 144.6° | 145.7° |
| C8 | C6 | H7 | H8 | 144.4° | 145.6° |
| C4 | N2 | C9 | N3 | 75.1° | 90.0° |
| C4 | N2 | C5 | H2 | 172.2° | 150.0° |
| C4 | N2 | C5 | H3 | 52.8° | 30.0° |
| C4 | N2 | C9 | H9 | 45.1° | 150.1° |
| C4 | N2 | C9 | H10 | 164.6° | 30.1° |
| N2 | C9 | N3 | C10 | 79.6° | 94.9° |
| N2 | C9 | N3 | H9 | 120.3° | 120.0° |
| N2 | C9 | N3 | H10 | 120.3° | 120.1° |
| C9 | N2 | C4 | H1 | 9.0° | 180.0° |
| C9 | N2 | C5 | H2 | 8.3° | 29.9° |
| C9 | N2 | C5 | H3 | 127.6° | 150.0° |
| N2 | C9 | H9 | H10 | 119.2° | 120.0° |
| N2 | C9 | N3 | H11 | 100.5° | 85.0° |
| O4 | C10 | C11 | C15 | 11.7° | 179.7° |
| O4 | C10 | C11 | N3 | 177.2° | 180.0° |
| O4 | C10 | C11 | C14 | 166.6° | 0.0° |
| O4 | C10 | N3 | C9 | 1.3° | 0.1° |
| O4 | C10 | N3 | H11 | 178.6° | 180.0° |
| C16 | C15 | C11 | H12 | 180.0° | 180.0° |
| C15 | C16 | C12 | H13 | 180.0° | 180.0° |
| C16 | C15 | C11 | C10 | 179.0° | 180.0° |
| C16 | C15 | C11 | C14 | 0.6° | 0.3° |
| C15 | C16 | C12 | CL1 | 179.1° | 180.0° |
| C15 | C16 | C12 | C13 | 0.2° | 0.0° |
| C11 | C15 | C16 | C12 | 0.3° | 0.0° |
| C15 | C11 | C10 | C14 | 178.3° | 179.7° |
| C15 | C11 | C10 | N3 | 171.1° | 0.3° |
| C15 | C11 | C14 | C13 | 0.4° | 0.5° |
| C11 | C15 | C16 | H13 | 179.7° | 180.0° |
| C15 | C11 | C14 | H15 | 179.6° | 179.7° |
| C16 | C12 | CL1 | C13 | 178.8° | 180.0° |
| C16 | C12 | C13 | C14 | 0.4° | 0.3° |
| C12 | C16 | C15 | H12 | 179.7° | 180.0° |
| C16 | C12 | C13 | H14 | 179.6° | 180.0° |
| C11 | C10 | N3 | C9 | 178.4° | 180.0° |
| C10 | C11 | C14 | C13 | 178.7° | 179.8° |
| C11 | C10 | N3 | H11 | 1.6° | 0.1° |
| C10 | C11 | C15 | H12 | 1.0° | 0.0° |
| C10 | C11 | C14 | H15 | 1.3° | 0.0° |
| N3 | C10 | C11 | C14 | 10.6° | 180.0° |
| C10 | N3 | C9 | H11 | 180.0° | 179.9° |
| C10 | N3 | C9 | H9 | 160.2° | 25.1° |
| C10 | N3 | C9 | H10 | 40.7° | 145.0° |
| C11 | C14 | C13 | C12 | 0.1° | 0.5° |
| C11 | C14 | C13 | H15 | 180.0° | 179.8° |
| C14 | C11 | C15 | H12 | 179.4° | 179.7° |
| C11 | C14 | C13 | H14 | 179.9° | 179.7° |
| N3 | C9 | H9 | H10 | 119.3° | 119.9° |
| CL1 | C12 | C13 | C14 | 179.2° | 179.7° |
| CL1 | C12 | C16 | H13 | 0.9° | 0.0° |
| CL1 | C12 | C13 | H14 | 0.8° | 0.0° |
| C12 | C13 | C14 | H14 | 180.0° | 179.8° |
| C13 | C12 | C16 | H13 | 179.8° | 180.0° |
| C12 | C13 | C14 | H15 | 179.9° | 179.7° |
| H2 | C5 | C7 | H4 | 81.0° | 149.4° |
| H3 | C5 | C7 | H4 | 38.3° | 90.6° |
| H4 | C7 | C8 | H5 | 3.8° | 0.0° |
| H4 | C7 | C8 | H6 | 144.7° | 145.0° |
| H4 | C7 | C6 | H7 | 144.8° | 145.0° |
| H4 | C7 | C6 | H8 | 4.0° | 0.1° |
| H5 | C8 | C6 | H7 | 140.9° | 145.0° |
| H5 | C8 | C6 | H8 | 0.1° | 0.0° |
| H6 | C8 | C6 | H7 | 0.1° | 0.1° |
| H6 | C8 | C6 | H8 | 140.8° | 145.0° |
| H9 | C9 | N3 | H11 | 19.8° | 155.0° |
| H10 | C9 | N3 | H11 | 139.3° | 35.1° |
| H12 | C15 | C16 | H13 | 0.3° | 0.0° |
| H14 | C13 | C14 | H15 | 0.1° | 0.1° |
