JAD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C14 | sing | 1.55Å | 1.52Å | |
| C13 | C12 | sing | 1.55Å | 1.52Å | |
| C14 | O1 | sing | 1.43Å | 1.43Å | |
| C14 | C10 | sing | 1.54Å | 1.53Å | |
| C12 | N3 | sing | 1.48Å | 1.47Å | |
| N1 | C7 | trip | 1.14Å | 1.16Å | |
| C7 | C2 | sing | 1.43Å | 1.29Å | |
| C1 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.37Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| N2 | C9 | doub | 1.29Å | 1.26Å | |
| N2 | N3 | sing | 1.39Å | 1.34Å | |
| C3 | CL1 | sing | 1.74Å | 1.79Å | |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C9 | sing | 1.47Å | 1.51Å | |
| C4 | C8 | sing | 1.51Å | 1.51Å | |
| C9 | C11 | sing | 1.52Å | 1.49Å | |
| N3 | C10 | sing | 1.49Å | 1.47Å | |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| C11 | O2 | sing | 1.43Å | 1.42Å | |
| O2 | C15 | sing | 1.43Å | 1.42Å | |
| C8 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| O1 | H13 | sing | 0.97Å | 0.95Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C12 | 106.7° | 104.8° |
| C13 | C14 | O1 | 110.2° | 110.5° |
| C13 | C14 | C10 | 106.5° | 104.3° |
| C13 | C14 | H12 | 109.1° | 110.6° |
| C14 | C13 | H14 | 110.2° | 110.4° |
| C14 | C13 | H15 | 110.2° | 110.3° |
| C13 | C12 | N3 | 107.5° | 104.2° |
| C12 | C13 | H14 | 110.2° | 110.4° |
| C12 | C13 | H15 | 110.2° | 110.4° |
| C13 | C12 | H16 | 109.9° | 110.5° |
| C13 | C12 | H17 | 110.0° | 110.5° |
| O1 | C14 | C10 | 111.6° | 110.4° |
| O1 | C14 | H12 | 110.3° | 110.4° |
| C14 | O1 | H13 | 109.5° | 114.0° |
| C14 | C10 | N3 | 107.7° | 104.3° |
| C14 | C10 | C11 | 114.4° | 112.2° |
| C14 | C10 | H11 | 109.9° | 112.2° |
| C10 | C14 | H12 | 109.0° | 110.5° |
| C12 | N3 | N2 | 111.8° | 148.7° |
| C12 | N3 | C10 | 108.6° | 103.2° |
| N3 | C12 | H16 | 110.0° | 110.7° |
| N3 | C12 | H17 | 110.0° | 110.1° |
| N1 | C7 | C2 | 177.9° | 180.0° |
| C7 | C2 | C1 | 119.3° | 120.0° |
| C7 | C2 | C3 | 121.1° | 120.0° |
| C2 | C1 | C6 | 119.5° | 120.2° |
| C1 | C2 | C3 | 119.6° | 120.0° |
| C2 | C1 | H5 | 120.2° | 119.9° |
| C1 | C6 | C5 | 121.6° | 120.1° |
| C1 | C6 | H4 | 119.2° | 120.0° |
| C6 | C1 | H5 | 120.2° | 119.9° |
| C2 | C3 | CL1 | 118.4° | 120.0° |
| C2 | C3 | C4 | 121.3° | 119.8° |
| C6 | C5 | C4 | 118.7° | 120.0° |
| C6 | C5 | C9 | 116.7° | 120.0° |
| C5 | C6 | H4 | 119.2° | 119.9° |
| C9 | N2 | N3 | 114.6° | 113.6° |
| N2 | C9 | C5 | 127.7° | 125.3° |
| N2 | C9 | C11 | 110.0° | 109.4° |
| N2 | N3 | C10 | 106.2° | 108.0° |
| CL1 | C3 | C4 | 120.3° | 120.1° |
| C3 | C4 | C5 | 119.2° | 119.9° |
| C3 | C4 | C8 | 117.8° | 120.1° |
| C4 | C5 | C9 | 124.5° | 120.0° |
| C5 | C4 | C8 | 123.0° | 120.0° |
| C5 | C9 | C11 | 122.3° | 125.3° |
| C4 | C8 | H1 | 109.5° | 109.4° |
| C4 | C8 | H2 | 109.5° | 109.5° |
| C4 | C8 | H3 | 109.5° | 109.4° |
| C9 | C11 | C10 | 101.7° | 103.4° |
| C9 | C11 | O2 | 108.5° | 110.6° |
| C9 | C11 | H7 | 111.1° | 110.6° |
| N3 | C10 | C11 | 103.9° | 102.7° |
| N3 | C10 | H11 | 110.7° | 112.5° |
| C10 | C11 | O2 | 112.0° | 110.6° |
| C10 | C11 | H7 | 110.8° | 110.8° |
| C11 | C10 | H11 | 110.1° | 112.2° |
| C11 | O2 | C15 | 114.3° | 114.0° |
| O2 | C11 | H7 | 112.1° | 110.6° |
| O2 | C15 | H8 | 109.5° | 109.5° |
| O2 | C15 | H9 | 109.5° | 109.5° |
| O2 | C15 | H10 | 109.5° | 109.4° |
| H1 | C8 | H2 | 109.5° | 109.5° |
| H1 | C8 | H3 | 109.5° | 109.5° |
| H2 | C8 | H3 | 109.5° | 109.5° |
| H8 | C15 | H9 | 109.4° | 109.5° |
| H8 | C15 | H10 | 109.4° | 109.4° |
| H9 | C15 | H10 | 109.5° | 109.5° |
| H14 | C13 | H15 | 109.5° | 110.4° |
| H16 | C12 | H17 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C12 | H14 | 119.5° | 118.9° |
| C14 | C13 | C12 | H15 | 119.6° | 118.8° |
| C13 | C14 | O1 | C10 | 118.1° | 114.9° |
| C13 | C14 | O1 | H12 | 120.5° | 122.6° |
| C13 | C14 | C10 | H12 | 117.6° | 118.8° |
| C14 | C13 | C12 | N3 | 11.3° | 24.1° |
| C13 | C14 | C10 | N3 | 9.7° | 27.1° |
| C13 | C14 | C10 | C11 | 124.6° | 137.5° |
| C13 | C14 | C10 | H11 | 111.0° | 95.1° |
| C13 | C14 | O1 | H13 | 180.0° | 65.1° |
| C14 | C13 | H14 | H15 | 121.3° | 122.3° |
| C14 | C13 | C12 | H16 | 131.0° | 143.0° |
| C14 | C13 | C12 | H17 | 108.4° | 94.2° |
| C12 | C13 | C14 | O1 | 120.2° | 120.6° |
| C12 | C13 | C14 | C10 | 1.0° | 1.9° |
| C13 | C12 | N3 | H16 | 119.7° | 118.8° |
| C13 | C12 | N3 | H17 | 119.7° | 118.6° |
| C13 | C12 | N3 | N2 | 99.1° | 133.5° |
| C13 | C12 | N3 | C10 | 17.7° | 41.5° |
| C12 | C13 | C14 | H12 | 118.5° | 116.9° |
| C12 | C13 | H14 | H15 | 121.3° | 122.3° |
| C13 | C12 | H16 | H17 | 120.9° | 122.7° |
| O1 | C14 | C10 | H12 | 122.1° | 122.5° |
| O1 | C14 | C10 | N3 | 130.1° | 145.8° |
| O1 | C14 | C10 | C11 | 115.1° | 103.8° |
| O1 | C14 | C10 | H11 | 9.4° | 23.7° |
| O1 | C14 | C13 | H14 | 120.2° | 120.6° |
| O1 | C14 | C13 | H15 | 0.7° | 1.8° |
| C14 | C10 | N3 | C12 | 17.1° | 43.0° |
| C14 | C10 | N3 | N2 | 103.2° | 134.3° |
| C14 | C10 | C11 | C9 | 104.8° | 126.2° |
| C14 | C10 | N3 | C11 | 121.7° | 117.2° |
| C14 | C10 | N3 | H11 | 120.2° | 121.9° |
| C14 | C10 | C11 | H11 | 124.4° | 127.4° |
| C14 | C10 | C11 | O2 | 139.4° | 115.3° |
| C14 | C10 | C11 | H7 | 13.4° | 7.7° |
| C10 | C14 | O1 | H13 | 61.8° | 180.0° |
| C10 | C14 | C13 | H14 | 118.6° | 120.7° |
| C10 | C14 | C13 | H15 | 120.5° | 116.9° |
| C12 | N3 | N2 | C9 | 137.1° | 161.6° |
| C12 | N3 | N2 | C10 | 118.2° | 174.9° |
| C12 | N3 | C10 | C11 | 138.8° | 160.3° |
| C12 | N3 | C10 | H11 | 103.1° | 78.9° |
| N3 | C12 | C13 | H14 | 108.3° | 94.8° |
| N3 | C12 | C13 | H15 | 130.9° | 142.9° |
| N3 | C12 | H16 | H17 | 120.9° | 122.3° |
| N1 | C7 | C2 | C1 | 66.7° | 22.6° |
| N1 | C7 | C2 | C3 | 113.2° | 157.5° |
| C7 | C2 | C1 | C3 | 179.9° | 180.0° |
| C7 | C2 | C1 | C6 | 179.9° | 180.0° |
| C7 | C2 | C3 | CL1 | 0.0° | 0.0° |
| C7 | C2 | C3 | C4 | 179.8° | 179.7° |
| C7 | C2 | C1 | H5 | 0.1° | 0.0° |
| C2 | C1 | C6 | H5 | 180.0° | 179.9° |
| C2 | C1 | C6 | C5 | 0.2° | 0.2° |
| C1 | C2 | C3 | CL1 | 179.9° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.3° |
| C2 | C1 | C6 | H4 | 179.8° | 180.0° |
| C6 | C1 | C2 | C3 | 0.0° | 0.0° |
| C1 | C6 | C5 | H4 | 180.0° | 179.8° |
| C1 | C6 | C5 | C4 | 0.4° | 0.2° |
| C1 | C6 | C5 | C9 | 179.9° | 179.8° |
| C2 | C3 | CL1 | C4 | 179.8° | 179.7° |
| C2 | C3 | C4 | C5 | 0.4° | 0.3° |
| C2 | C3 | C4 | C8 | 180.0° | 179.7° |
| C3 | C2 | C1 | H5 | 180.0° | 180.0° |
| C6 | C5 | C9 | N2 | 161.2° | 65.6° |
| C6 | C5 | C4 | C3 | 0.5° | 0.0° |
| C6 | C5 | C4 | C9 | 179.4° | 180.0° |
| C6 | C5 | C4 | C8 | 179.8° | 180.0° |
| C6 | C5 | C9 | C11 | 19.5° | 114.1° |
| C5 | C6 | C1 | H5 | 179.8° | 179.7° |
| N2 | C9 | C5 | C4 | 19.4° | 114.4° |
| N2 | C9 | C5 | C11 | 179.2° | 179.7° |
| C9 | N2 | N3 | C10 | 18.9° | 13.3° |
| N2 | C9 | C11 | C10 | 2.2° | 8.1° |
| N2 | C9 | C11 | O2 | 116.1° | 126.6° |
| N2 | C9 | C11 | H7 | 120.1° | 110.6° |
| N3 | N2 | C9 | C5 | 168.8° | 177.3° |
| N3 | N2 | C9 | C11 | 10.6° | 2.9° |
| N2 | N3 | C10 | C11 | 18.4° | 17.0° |
| N2 | N3 | C10 | H11 | 136.6° | 103.8° |
| N2 | N3 | C12 | H16 | 20.6° | 14.7° |
| N2 | N3 | C12 | H17 | 141.2° | 107.9° |
| CL1 | C3 | C4 | C5 | 179.9° | 180.0° |
| CL1 | C3 | C4 | C8 | 0.2° | 0.0° |
| C3 | C4 | C5 | C8 | 179.6° | 180.0° |
| C3 | C4 | C5 | C9 | 179.9° | 180.0° |
| C3 | C4 | C8 | H1 | 89.8° | 91.5° |
| C3 | C4 | C8 | H2 | 150.2° | 148.4° |
| C3 | C4 | C8 | H3 | 30.2° | 28.4° |
| C4 | C5 | C9 | C11 | 159.9° | 65.9° |
| C5 | C4 | C8 | H1 | 89.8° | 88.5° |
| C5 | C4 | C8 | H2 | 30.2° | 31.6° |
| C5 | C4 | C8 | H3 | 150.2° | 151.6° |
| C4 | C5 | C6 | H4 | 179.6° | 180.0° |
| C9 | C5 | C4 | C8 | 0.4° | 0.0° |
| C5 | C9 | C11 | C10 | 178.5° | 171.7° |
| C5 | C9 | C11 | O2 | 63.2° | 53.2° |
| C9 | C5 | C6 | H4 | 0.1° | 0.0° |
| C5 | C9 | C11 | H7 | 60.5° | 69.6° |
| C4 | C8 | H1 | H2 | 120.0° | 120.0° |
| C4 | C8 | H1 | H3 | 120.0° | 119.9° |
| C4 | C8 | H2 | H3 | 120.0° | 120.0° |
| C9 | C11 | C10 | N3 | 12.3° | 14.7° |
| C9 | C11 | C10 | O2 | 115.8° | 118.5° |
| C9 | C11 | C10 | H7 | 118.2° | 118.5° |
| C9 | C11 | O2 | H7 | 123.2° | 122.9° |
| C9 | C11 | O2 | C15 | 163.0° | 95.2° |
| C9 | C11 | C10 | H11 | 130.8° | 106.4° |
| N3 | C10 | C11 | H11 | 118.6° | 121.1° |
| N3 | C10 | C11 | O2 | 103.5° | 133.2° |
| N3 | C10 | C11 | H7 | 130.5° | 103.8° |
| N3 | C10 | C14 | H12 | 107.8° | 91.8° |
| C10 | N3 | C12 | H16 | 137.4° | 160.4° |
| C10 | N3 | C12 | H17 | 102.0° | 77.0° |
| C10 | C11 | O2 | H7 | 125.3° | 123.1° |
| C10 | C11 | O2 | C15 | 85.4° | 150.8° |
| C11 | C10 | C14 | H12 | 7.0° | 18.7° |
| C11 | O2 | C15 | H8 | 180.0° | 179.4° |
| C11 | O2 | C15 | H9 | 60.0° | 59.4° |
| C11 | O2 | C15 | H10 | 60.0° | 60.6° |
| O2 | C11 | C10 | H11 | 15.1° | 12.1° |
| C15 | O2 | C11 | H7 | 39.9° | 27.7° |
| O2 | C15 | H8 | H9 | 120.0° | 120.0° |
| O2 | C15 | H8 | H10 | 120.0° | 120.0° |
| O2 | C15 | H9 | H10 | 120.0° | 120.0° |
| H1 | C8 | H2 | H3 | 120.0° | 120.0° |
| H4 | C6 | C1 | H5 | 0.1° | 0.0° |
| H7 | C11 | C10 | H11 | 111.0° | 135.1° |
| H8 | C15 | H9 | H10 | 120.0° | 120.0° |
| H11 | C10 | C14 | H12 | 131.5° | 146.1° |
| H12 | C14 | O1 | H13 | 59.5° | 57.5° |
| H12 | C14 | C13 | H14 | 1.1° | 2.0° |
| H12 | C14 | C13 | H15 | 122.0° | 124.3° |
| H14 | C13 | C12 | H16 | 11.4° | 24.2° |
| H14 | C13 | C12 | H17 | 132.0° | 146.9° |
| H15 | C13 | C12 | H16 | 109.5° | 98.2° |
| H15 | C13 | C12 | H17 | 11.2° | 24.6° |
